BEGIN IONS SPECTRUMID=17 NAME=15-deoxy-delta-12,14-PGJ2-d4 (LMFA03010250) SMILES=C1(=C/C=C/CCCCC)\C(=O)C=C[C@@H]\1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H24D4O3 INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1/i8D2,11D2 ADDUCT=[M-H]- PEPMASS=319.2000 COLLISION_ENERGY=12 RTINSECONDS=8.12 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=211 56.7 5763 57.67 6311 59.01 106900 60.04 128300 66.03 16570 67.02 36460 68.16 32560 69.2 16400 70.09 14530 71.34 4616 72.29 2829 72.9 49500 75.38 1420 75.9 1087 78.18 1944 79.34 6534 80.09 14420 80.91 32860 81.89 43670 83.04 73020 84.04 99090 84.97 34440 85.99 65320 86.99 111800 88.14 14180 89.59 11470 90.88 5509 91.94 3468 93.05 11480 93.93 7847 94.93 173300 96.04 403600 97.18 247800 98.07 128500 98.99 48470 99.92 17800 101.2 13880 102 10660 103.4 2167 104.13 29850 105.05 66130 106.06 22200 107.01 74840 107.59 5280 108.14 78310 108.99 180100 110.06 243500 111.11 137200 112.12 22620 113.8 21790 114.78 46250 115.68 42740 116.35 1565 117.08 66060 118.11 3448 118.89 43290 119.42 8820 120.07 23870 121.13 181400 122.08 168900 122.62 8830 123.19 125900 123.99 65350 124.58 5597 125.14 77100 126.1 10280 127.06 13480 127.64 2245 128.28 13950 129.25 48390 130.23 5476 131.14 35230 131.94 8187 133.16 22500 134.05 55510 135 35990 135.53 1876 136.2 44760 137.13 41170 138.02 10830 139.09 10550 140.05 2426 142.01 825 143.33 712 144.99 34190 145.93 57960 146.91 71740 148.12 88070 149.14 54050 149.93 42100 150.68 1289 151.29 67240 152.17 70110 152.98 21150 155.1 5922 155.8 1509 156.48 2692 157.12 1398 159.04 73790 160.07 498600 161.05 757900 162.02 246800 163.09 588300 164.19 581400 165.13 377700 166.11 324900 167.1 160700 169.32 33670 171.75 1345 172.79 30150 173.9 48170 175.01 233100 176.11 215500 177.13 448400 178.19 89880 179.14 157200 180.23 34030 181.04 53720 182.89 25400 183.46 289 183.98 3676 185.1 5756 185.96 25370 187.09 60090 188.02 40470 189.09 378600 189.61 39330 190.21 260300 191.05 119000 192 201000 192.57 11880 193.14 154300 194.16 14740 195.05 95180 196.15 21230 197.35 8311 198.53 2163 199.27 3882 200.2 53240 201.18 75870 201.86 12860 203.08 3412000 204.12 676200 205.2 258000 206.24 188500 207.16 66300 208.56 10110 209.33 10450 210.03 30820 211.2 43540 213.1 284300 214.3 1766 216.01 171800 216.92 128700 218.13 1624000 219.12 1679000 220.22 56280 221.15 325800 222.07 50110 223 66760 223.55 6362 225.14 42530 226.06 7951 227.04 11590 227.63 6220 228.31 4548 229.04 103300 230.06 218300 231.09 359800 232.23 405300 233.25 112900 234.15 15360 235.87 9238 237.79 2376 239.82 3767 241.68 13250 242.89 7525 244.03 73000 245.11 1140000 246.21 46940 246.94 159000 247.93 29310 248.5 3917 249.09 147700 250.86 20070 253.95 12390 256.01 139000 257.1 891200 258.17 80470 258.95 71870 260.15 75400 262.01 4695 262.74 22520 263.33 1093 272.07 97140 273.16 415000 275.12 241400000 277.09 11220 282.1 18270 283.13 90210 285.26 11780 286.64 691 288.72 6222 291.06 20180 299.91 129600 301.08 3788000 302.79 678 303.37 8555 304.03 2674 317.09 80990 319.11 140300000 END IONS BEGIN IONS SPECTRUMID=18 NAME=8-isoPGF2alpha-d4 (LMFA03110353) SMILES=C([C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)/C=C\C([2H])([2H])C([2H])([2H])CC(O)=O FORMULA=C20H30D4O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=357.2000 COLLISION_ENERGY=18 RTINSECONDS=2.05 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=247 56.99 44710 58.34 2182 58.9 112100 59.93 86550 60.45 2909 61.27 2474 64.92 1949 67.64 3687 69.01 29140 69.95 74730 71.04 538800 72.09 40260 73.06 57300 76.35 502 78.84 70 80.04 821 80.73 5165 81.36 20010 81.9 6258 82.42 5887 83.14 197500 84.13 40900 85.05 72000 86.01 136700 87.01 85030 87.89 3946 88.48 13660 89.15 1517 89.96 12720 90.95 18200 91.57 6716 92.18 23560 94 42150 94.64 2466 95.2 46200 96.12 26220 96.77 38570 97.46 106100 98.23 22450 99.08 273300 100.11 31380 101.1 86290 103.49 6433 104.29 2069 104.9 14540 105.54 3385 106.13 24610 107.06 51560 108.19 25990 109.14 86250 110.27 53100 110.99 22260 112.11 872300 113.11 739600 114.45 82660 115.19 30800 115.94 4697 116.78 17360 117.79 25030 118.43 1142 119.14 20960 120.04 124700 121.12 266000 121.67 4700 122.23 50690 123.16 86800 124.23 57010 125.15 59610 126.08 16900 127.14 86580 128.22 60780 129.17 62370 130.29 5193 131.18 27230 132.43 14050 133.23 12430 134.1 15370 135.09 65410 136.48 26860 137.4 29230 138.16 173300 139.18 346600 140.12 14830 140.67 28140 141.37 8327 141.91 838 142.51 2940 143.03 20120 143.71 5552 144.95 5891 146.15 31730 147.23 60150 148.18 7075 149.06 47770 150.04 169700 150.65 8977 151.15 144700 152.29 49630 153.11 72210 154.16 66670 155.2 25790 156.13 12820 157.06 26680 157.88 10810 158.71 1488 159.25 11090 160.85 7811 161.85 46550 162.87 79900 163.45 22310 163.99 96480 165.17 228700 166.17 40630 167.07 98910 168.05 251800 169.11 1422000 171.07 24710 171.76 9282 172.72 11430 173.39 72440 175.11 2742000 176.18 341400 177.11 1788000 179.09 75200 180.03 47700 181.04 150800 181.78 2622 183.08 279000 184.02 6568 185.14 887300 185.79 63960 186.49 22450 187.05 161400 187.63 16440 188.82 16270 190.36 13230 191.13 88070 191.94 53090 192.46 2811 193.03 149600 194.06 1178000 195.09 2634000 196.12 9917 197.1 4407000 199.08 97730 199.74 14750 200.25 2460 201.04 81440 202.13 152200 203.04 518400 203.86 10740 205.19 72790 206.15 24750 207.2 87740 208.07 16440 209.14 41330 210.13 32140 211.18 241400 211.93 139600 213.11 2754000 214.54 4005 215.2 24440 216.77 19220 217.53 18610 218.87 51090 219.99 534200 221.1 3190000 222.19 22870 223.14 768000 224.21 6691 225.16 965900 227.06 15020 228.17 30840 229.13 48930 229.98 6039 230.56 19750 231.43 33480 232.16 120400 233.09 307700 233.94 6686 235.29 16020 236 8228 237.05 11060 237.96 79750 239.11 3104000 241.01 6714 241.57 6672 242.27 11110 244.11 1208 244.95 10510 245.96 19960 246.61 6779 247.2 96950 248.07 27930 249.21 164700 250.06 191700 251.18 4932000 252.24 4042 253.33 1322 255.93 7264 257.16 807400 258.13 542900 259.2 2741000 260.37 8415 261.33 14260 263.2 3896 263.8 13140 265.11 166200 266.07 176 267.16 1747000 268.09 10910 269.09 472300 272.25 5266 273.96 25210 275.07 129100 276.06 425400 277.14 4924000 279.21 25370 283.15 74800 284.02 27790 285.12 767800 286.14 5342 289.9 894 292.15 30470 293.15 599000 293.95 310700 295.12 9518000 301.12 44340 301.92 202900 303.13 4381000 304.75 5283 310.04 1577 310.68 5693 311.21 55420 311.9 144200 313.13 12360000 317.66 3011 319.01 75800 319.9 69000 321.13 4365000 324.93 397 328.72 3 336.18 12690 337.71 6816 339.15 4047000 349.68 1966 357.16 143100000 END IONS BEGIN IONS SPECTRUMID=22 NAME=LTB4-d4 (LMFA03020030) SMILES=C(/[2H])(=C(/[2H])\CCCCC)\C[C@@H](O)/C=C/C=C/C(/[2H])=C(/[2H])\[C@@H](O)CCCC(O)=O FORMULA=C20H28D4O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1/i6D,9D,11D,15D ADDUCT=[M-H]- PEPMASS=339.2000 COLLISION_ENERGY=18 RTINSECONDS=6.26 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=190 55.26 2732 56.58 851 57.12 29720 57.96 22560 59.01 1170000 60 280400 61.14 295 62.69 729 64.97 4902 65.58 4463 66.33 14610 68.28 9605 69.11 223500 70.02 23650 71.07 1538000 72.13 40150 77.45 813 80.19 6935 81.1 14080 82.09 62400 83.01 218200 84.06 87570 85.04 48720 85.67 47720 86.33 46780 87.09 12600 88.29 1424 88.8 665 91.88 21170 92.4 4935 93.1 46300 94.08 140200 95.04 34640 96.02 67250 96.87 46120 97.45 3553 98.02 3179 100.37 4030 105.52 10900 106.27 28040 107.04 66890 107.65 9335 108.18 41430 108.94 185600 109.54 12540 110.06 329300 111.1 379900 112 86940 113.01 234100 114.05 43340 115.01 139600 116.16 6057 118.05 17180 118.92 4646 120.16 9389 121 18670 121.99 40990 122.57 5550 123.08 29080 124 217500 125.09 1319000 127.46 952 129.09 503300 130.15 1220000 131.11 149900 132.34 13870 133.32 6539 134.21 56970 134.76 15630 135.28 93970 136.16 201100 137.06 386000 138.22 19940 139.03 41570 140.19 746 141.05 142400 142.06 138400 143.15 45730 144.13 35560 144.86 13910 145.4 1671 146 16230 147.33 7322 149.25 25720 150.22 35550 151.19 70920 152.04 85380 153.13 2108000 154.24 99640 155.15 272000 156.17 185100 157.15 38220 158.2 3761 159.65 25580 160.6 60700 162.14 113200 163.17 190400 164.05 29020 165.13 397500 166.17 328400 167.3 66570 168.24 86780 169.11 88850 170.04 83400 172.35 7021 175.94 7775 177.05 87660 177.97 242700 179.09 666900 180.19 89050 181.05 116200 182.02 269200 183.06 451700 184.12 41740 186.49 2020 188.91 29 189.72 25070 191.78 17700 192.54 2056 193.81 4838 195.86 195000 197.07 8719000 198.28 15850 199.09 8298 203.85 11500 205.02 77160 205.68 10660 206.27 503700 207.23 513400 208.34 80840 209.2 26460 212.63 1440 214.24 815 215.39 9754 216.29 6639 219.03 19190 220.12 12040 222.22 10150 224.21 2363 224.89 27770 226.14 2478 226.92 1157 227.69 2763 228.26 2611 228.81 250 230.29 1780 231.9 3328 242.35 2001 242.94 286 245.16 4356 245.9 443 247.03 57320 247.6 8690 248.26 73830 249.23 202900 251.44 2530 255.64 1364 256.35 3521 257 18820 258.09 130200 259.05 198100 260.11 33440 261.2 2421 265.94 2107 266.45 5322 267.07 44900 267.64 1771 269.48 1060 274.17 4681 275.08 35390 276.11 219000 277.18 908600 278.07 4074 279.56 8634 281.41 11350 282.86 501 284.08 2544 288.75 1794 294.22 16450 294.97 46540 295.56 5376 300.49 2774 301.08 21340 302.06 124800 302.93 57240 303.52 43730 310.94 10460 320.03 785000 321.08 2126000 339.13 4734000 END IONS BEGIN IONS SPECTRUMID=26 NAME=PGE2-d4 (LMFA03010008) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H28D4O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=355.2000 COLLISION_ENERGY=12 RTINSECONDS=2.66 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=179 56.85 3321 58.71 13310 59.84 1291 60.35 2814 68.42 2134 69.18 25650 69.99 11670 81 12960 81.81 1005 82.75 11600 84.02 4405 84.85 9828 86.02 23870 86.66 1939 87.18 50780 87.85 2650 88.77 24500 90 5037 91.14 3071 95.04 38880 95.95 45650 96.67 12010 97.24 34080 98.32 11930 99.38 1165 100.31 2352 104.53 1295 105.62 1030 106.94 2931 107.44 7904 108.09 27350 108.6 666 109.19 45360 110.13 112400 111.2 71850 112.06 5697 113.08 141200 114.03 1310 114.95 7174 115.59 1988 116.91 597 119.83 972 121.11 2699 121.93 18870 123.21 29000 124.44 10950 125.18 3627 126.27 5655 128 2192 128.71 1034 129.25 35070 131.46 1215 133.16 8819 134.95 8778 136.03 74490 137.14 111100 138.16 1895 138.87 8138 145.73 3113 146.86 7647 148.02 3157 148.88 6597 149.91 8707 151.19 6951 152.22 14230 153.09 2940 155.64 7746 159.53 5277 161.07 31210 162.06 67880 163 52920 163.92 45670 164.66 11030 165.24 36540 166.08 76170 167.19 85140 169.08 3431 171.36 10650 173.25 10810 173.89 67270 174.63 17730 175.22 50870 176.15 79050 177.07 217100 178.07 179700 179.01 962100 181.08 4177 184.73 2961 186.69 16090 187.25 55420 188.29 8997 189.02 83800 190.17 21260 190.95 16120 191.58 41450 192.13 2931 193.08 10480000 194.67 14320 195.35 37300 196.05 13590 197.27 9618 199.03 194100 200.68 799 203.92 55470 204.58 1814 206.04 161500 207.08 32890 208.75 17620 209.74 57010 211.05 483200 212.99 185100 213.53 12830 214.89 2697 216.01 3637 216.91 10860 217.53 7205 218.12 140700 219.1 289400 219.94 7135 220.45 576 221.17 68640 221.95 13660 223.14 249900 224.12 7750 225.09 64420 226.44 7026 228.58 843 230.29 6089 232.08 45800 233.13 11290 233.94 5701 234.88 16960 235.6 24100 237.11 8732000 239.14 451400 243.11 39780 243.65 5293 244.98 8832 245.96 29040 247.89 5762 249.99 1325 252.64 3627 254.81 2455 255.81 16790 256.38 18610 257.13 35660 258.2 13070 258.81 2050 259.66 420 262.07 1028 262.93 20200 263.63 376 266.18 5297 267.97 13880 268.81 940 272.48 4714 274.08 5874 275.14 44940000 276.78 8990 277.34 3053 279.27 13960 280.42 9647 282.15 5448 283.14 25830 285.24 8101 286.84 532 293.14 642800 294.46 9458 299.91 22560 300.47 8470 301.11 178100 306.85 3099 307.73 751 317.83 35480 319.1 67380000 326.66 8464 335.44 5733 337.1 49580000 355.11 13970000 END IONS BEGIN IONS SPECTRUMID=27 NAME=Resolvin E1-d4 (LMFA03140014) SMILES=C(CCC[C@H](O)/C(/[2H])=C(/[2H])\C=C\C=C\[C@H](O)C/C(/[2H])=C(/[2H])\C=C\[C@H](O)CC)(=O)O FORMULA=C20H26D4O5 INCHI=InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1/i5D,7D,9D,13D ADDUCT=[M-H]- PEPMASS=353.2000 COLLISION_ENERGY=18 RTINSECONDS=1.37 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=232 56.58 3380 57.5 14830 58.57 32480 59.08 466700 59.98 99500 61.03 3480 65.02 47290 65.63 27040 66.26 40960 67.04 35260 67.63 2159 68.55 25620 69.12 268700 69.91 67670 71.02 665700 72.2 27080 81.17 4614 82.09 60510 83.08 90820 84.05 65460 85.02 71670 85.93 24190 87.19 8783 88.42 2313 90.77 7222 91.47 4402 92.15 129800 93.06 100900 94.15 147300 95.07 43640 96.01 54670 97.13 49120 98.04 31390 98.91 8568 104.99 10160 105.66 7455 106.51 6815 107.04 72470 107.95 80530 109.12 3184000 110.18 1073000 111.18 340500 111.9 48930 112.44 19460 113.06 278100 114.09 80270 115.05 307100 116.05 5668 117.32 882 118.29 6171 119.92 12420 120.92 49060 122.04 101400 122.87 26630 123.52 73710 124.23 154300 125.12 244800 126.46 6550 128.17 965 129.06 699100 130.11 1084000 131.13 214600 132.04 16470 132.99 20340 134.03 90070 134.54 5036 135.05 158800 135.98 201000 137.08 154200 138.05 23130 139.02 6234 139.83 3699 140.46 37360 142.09 21140 142.98 51830 143.63 7552 144.23 30630 145.34 29650 146.09 7028 146.74 24780 148.12 70560 149.15 54110 150.29 103500 151.05 54020 152.07 51520 153.1 702500 154.14 411300 155.1 190300 156.09 133800 156.61 47540 157.16 173500 158.02 18820 158.85 22920 160.16 96700 161.05 469600 162.12 2289000 163.13 1702000 164.17 52110 164.76 7464 165.57 98560 166.3 73400 168.15 17760 168.93 21470 169.84 124000 170.82 27490 172.2 13110 173.24 20190 173.96 7011 175.72 32220 176.86 10070 177.69 93580 178.31 10300 178.88 343000 179.92 1142000 181.11 587600 182.06 189700 183.02 298900 184.04 2881 185.46 8630 186.88 2446 187.54 5186 188.19 80410 189.27 79990 190.26 19920 191 14880 191.84 38070 192.92 15320 193.57 2737 194.28 1615 195.98 604700 197.07 2953000 198.19 122000 199.8 22790 200.35 1881 201.04 46640 202.04 157600 203.19 136100 204.27 27280 204.99 3642 206.04 1281000 207.14 867400 208.17 146000 209.71 2224 212.65 9934 213.45 15180 214.21 28830 215.46 42260 216.95 27670 217.77 2444 218.38 51070 219.41 87800 220.18 26680 221.13 156300 222.3 46410 223.03 21280 224.07 24950 225.15 41350 226.19 2583 228.48 2114 229.77 7896 230.65 4058 231.43 12780 232.08 148200 233.31 188300 234.59 39520 235.36 1383 236.02 19840 237.02 8901 238.4 24920 239.19 2088 240.28 3490 244.25 57390 245.09 2387 247.14 547 247.93 7745 252.51 975 253.05 24320 254.27 48890 254.99 2506 256.02 17940 256.89 11260 258.18 17220 258.89 34560 260 3454 261.95 26020 262.9 28710 263.77 6220 265.59 2088 267.86 1566 268.76 20750 269.33 9304 269.9 8251 271.02 6713 271.74 100600 272.45 108400 273.23 134500 273.97 5577 275.87 44090 277.05 99710 277.62 3280 278.94 5124 279.54 904 281.03 2762 288.03 15540 289.62 6665 290.18 27590 291 127700 291.61 5286 294.07 7174 294.94 458600 295.45 47470 296.94 9484 297.65 6828 298.25 44280 298.99 9195 303.58 2951 305.13 2273 308.93 4314 310.62 12480 312.1 2530 312.81 7680 313.32 5502 314.2 6831 314.97 26470 315.59 12210 316.2 107400 317.15 128900 333.16 15490 334.06 232500 335.07 540400 344.9 4888 353.14 2776000 END IONS BEGIN IONS SPECTRUMID=37 NAME=LTE4-d5 (LMFA03020090) SMILES=C(=O)(NC)[C@@H](N)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCC([2H])([2H])C([2H])([2H])[2H] FORMULA=C23H32D5NO5S INCHI=InChI=1S/C24H40N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22(21(27)16-15-18-23(28)29)31-19-20(25)24(30)26-2/h7-8,10-14,17,20-22,27H,3-6,9,15-16,18-19,25H2,1-2H3,(H,26,30)(H,28,29)/b8-7-,11-10-,13-12+,17-14+/t20-,21-,22+/m0/s1/i1D3,3D2 ADDUCT=[M-H]- PEPMASS=443.2000 COLLISION_ENERGY=18 RTINSECONDS=5.39 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=207 56.89 6905 58.95 228700 69.01 42030 70.56 1072 71.18 120900 72.18 17330 73.34 5436 74.21 6701 76.15 9937 80.91 19530 81.79 39660 82.31 2440 83.13 80300 84.84 80140 86.02 479700 87.31 17940 87.97 22860 88.68 48870 89.31 11070 92.79 3533 93.45 2286 96.18 918 97.01 3930 97.65 26280 99.06 38410 99.67 4286 100.37 3183 101.05 20100 103.02 663 104.9 24680 106.82 5795 107.5 2971 109.03 122700 110.11 4424 111.1 302100 112.98 636600 115.07 6563000 116.4 13930 118.17 2651 120.04 12770000 121.13 6170 121.74 890 123.12 34580 124.31 16000 124.87 1444 125.95 23960 126.69 13810 127.36 20760 129.08 1107000 130.14 2328 131.18 9998 133.03 2308 133.88 1201 134.4 2911 136.4 8398 137.32 16250 139.05 20890 140.08 17850 141.08 86020 141.95 10450 143 41300 144.92 5645 148.42 7455 149.13 19560 150.2 752 150.95 20690 152.14 25490 153.08 36720 154.21 68220 155.17 55850 156.29 10960 157.13 11910 158.3 2906 158.85 27160 160.02 3330000 161.07 712300 162.53 16670 164.7 2503 165.35 894 166.04 39020 166.86 66560 168.14 1048000 169.98 2197 173.06 926300 174.43 12900 175.76 13510 177.82 19310 179.36 24430 180.4 36270 181.08 1333 182.02 154400 183.11 119500 183.89 6327 184.91 6099 185.86 11520 186.51 2206 188.31 25270 189.18 13700 190.25 1089 191.84 15580 193.18 19630 194.04 10140 195.07 546600 196.05 62310 196.69 11820 197.42 7156 198.58 12650 200.21 13590 201 4336 204.31 6459 205.12 9840 206.02 50060 206.8 7582 208.15 541800 209.83 25060 212.06 370 214.04 60510 214.54 5672 218.2 5163 218.72 4753 219.97 15920 221.11 6253 222.1 74140 223.21 3877 226.41 12600 227.13 2166 228.47 15960 229.13 4620 232.12 28190 232.79 8637 233.65 8266 235.88 5939 236.6 4250 237.87 8259 238.81 10140 240.15 19280000 242.11 173400 248.14 11690 248.86 46590 249.86 93870 250.99 1424 251.86 1628 252.95 23680 253.77 5048 254.6 534 255.86 6270 260.18 1725000 262.27 71870 263.14 8678 265.01 17770 265.66 3632 266.2 98360 270.12 13540 272.63 1166 274.2 2208 274.72 1799 275.24 4683 276.38 8791 278.18 745000 279.25 5364 279.98 11320 284.05 257200 285.17 1906 285.78 6605 286.35 33780 288.79 23330 290.99 10100 291.92 3650 294.1 11170000 296.12 96350 299.45 942 300.06 4577 303.1 22470 304.08 1737000 306.08 62990 309.05 114000 310.65 1611 312.08 1411000 315.78 4508 319.92 71960 322.12 8258000 324.03 10900 324.97 5594 327.08 4541000 328.71 6709 332.98 1620 334.38 8481 338.08 49450000 340.04 1982 340.78 6670 347.13 116300 350.69 4160 352.98 3196 356.1 21520000 365.46 5708 373.33 6162 374.71 7399 377.15 5774 378.88 16190 381.16 76580 383.47 6631 387.04 3553 391.26 1478 399.06 4320 425.04 13820000 435.87 3370 443.04 7707000 END IONS BEGIN IONS SPECTRUMID=38 NAME=Lipoxin A4-d5 (LMFA03040013) SMILES=C(/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O)=C/C=C/[C@@H](O)CCCC([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H27D5O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=356.2000 COLLISION_ENERGY=18 RTINSECONDS=3.57 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=197 52.77 5773 54.91 920 56.97 11940 58.93 343800 60.91 2804 61.71 5707 65.35 3205 66.92 10320 68.99 112900 71.03 78520 72.32 2070 72.98 13520 73.55 589 77.02 673 78.96 3046 80.2 12200 81.06 79570 83.06 214300 84.97 28230 87.05 34640 91.01 53470 91.71 3253 93.06 58180 95.1 296900 96.27 3869 96.95 170800 97.88 15750 98.99 559200 100.03 3418 100.98 59360 101.99 2071 102.7 3111 104.11 129200 105.09 16730 106.04 115400 107.17 80760 109.06 46190 110.12 4414 110.74 30340 111.27 13970 113.15 112700 114.03 4343 115.04 7288000 116.18 15160 117.07 283000 118.2 244400 119.17 32620 120.12 3949 121.01 130700 122.67 1861 123.18 39820 123.69 4498 124.19 18270 125.06 92360 125.97 15460 126.96 44480 128.17 36070 129.01 26060 129.93 9568 130.87 46350 131.45 7772 132.23 8303 133.02 291500 135.09 1605000 136.86 26010 137.47 250 138.52 4056 139.17 22260 140.05 974 140.71 5629 142.24 4948 143.09 197900 144.11 711400 145.2 80960 146.06 18570 147.04 45240 148.03 11770 149.12 32360 151.25 24620 152.35 11420 152.95 3068 153.55 19650 154.32 43320 155.66 46720 156.79 29200 157.41 6049 158.29 6213 158.94 36380 159.9 30630 160.77 58210 161.32 14830 163.12 40230 165.15 26950 166.02 128800 167.15 18190 168.1 230800 168.93 191200 169.52 3666 170.15 228600 171.11 52950 172.57 4076 173.19 602 174.48 10490 175.11 184300 176.46 7347 177.07 21920 178.1 38980 179.06 39700 179.98 44610 180.93 6341 181.63 1461 182.23 31430 183.08 27810 184.03 71920 184.62 6957 185.24 829 186.86 12470 187.62 6309 189.06 597000 191.27 8362 191.91 12280 192.59 40110 193.22 152000 194.15 216900 195.67 54370 196.36 44650 198.17 2293 198.73 17750 200.97 9490 204.11 223900 206.02 41340 207.01 111200 207.63 5856 208.57 10640 210.09 34080 211.96 33890 213.99 4133 215.27 26940 218.22 10470 219.03 111100 219.54 4729 220.08 28500 221.15 11930 222.12 3812000 225.97 11290 228.18 2258 228.83 3919 230.56 1526 232.43 13730 233.07 181200 234.17 42080 235.09 26440 236.04 8063 238.17 8382 238.76 729 240.14 1936000 241.91 10960 242.51 1021 244.25 10700 246.11 6748 247.68 7837 248.94 4145 250.9 102600 252.03 13630 252.63 18000 253.46 5409 254.01 2707 258.12 24890 260.13 11920 262.58 6267 265.9 41300 266.5 13320 267.62 513 268.16 3967 269.42 5050 270.82 46220 271.4 9707 274.02 16690 276.16 606500 278.09 4004 279.84 4963 282.03 8019 284.07 35760 290.66 7445 292.19 16230 294.14 503900 302.34 19150 310.26 5902 312.08 284100 315.95 5017 320.12 179800 330.58 8151 338.15 115200 341.92 759 345.83 1003 350.66 6030 356.12 769800 END IONS BEGIN IONS SPECTRUMID=39 NAME=Maresin 1-d5 (LMFA04050008) SMILES=C(CC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)C/C=C\C/C=C\C([2H])([2H])C([2H])([2H])[2H])(=O)O FORMULA=C22H27D5O4 INCHI=InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)/b4-3-,8-7+,10-6-,13-9-,16-11-,17-12+/t20-,21-/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=364.2000 COLLISION_ENERGY=18 RTINSECONDS=5.98 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=234 56.99 216900 58.92 200600 59.92 572 65.18 12550 67.2 12380 68.57 269 69.11 100500 69.89 276 71.01 104200 71.95 557 79.05 4216 79.88 27830 81.06 153300 82.17 2882 83.01 259500 84.05 28300 84.91 39930 85.42 5072 86.19 1533 90.99 22900 91.52 1865 93.02 1640000 94 999 95.01 523400 95.99 1322 97 264900 97.94 3872 98.68 5808 99.6 3184 100.14 48610 100.88 6009 102.08 10490 105.04 84190 106.04 12540 106.9 178200 107.88 188800 109.02 452700 110.16 3202 111.09 292000 112.01 11190 113.05 1822000 114.3 109200 114.89 4995 115.66 8316 116.53 6805 117.3 11020 118.04 1631 118.74 26820 119.32 75800 120.12 15250 121.05 245200 122.09 11500 123.11 1943000 124.04 30780 124.77 1808 125.37 1218 126.16 115900 127.15 803 127.98 7338 128.73 8237 129.39 13820 130.2 7901 131.02 21290 131.93 9436 133.04 105100 133.68 16170 134.26 141500 135.16 357700 136.14 197100 137.1 766500 138.23 23750 139.11 82690 140.26 150200 141.1 258700 141.63 7698 142.17 94010 142.85 3807 143.39 17000 144.26 21550 145.12 57210 146.3 12400 147.19 117200 148.17 31050 149.08 426100 150.18 18870 151.01 99670 152.09 253700 153.29 910 153.85 26600 154.52 24810 155.11 132000 156.27 455000 157.24 128200 157.89 2952 158.47 27740 159.11 415200 159.89 33000 160.51 20040 161.07 550600 162.19 36130 163.1 167700 164.29 7115 164.99 62770 165.61 11550 166.21 223400 167.22 58930 168.27 56410 169.25 17650 170.15 8265 171.04 40850 171.79 5218 172.48 2833 173.25 108400 174.21 61340 175.21 59750 175.89 5476 177.07 2898000 178.22 90180 179.01 413800 180.26 81230 181.11 122300 182.14 70010 183.08 263700 184.18 22600 187.08 293700 188.32 3727 189.02 184400 189.97 35210 190.49 1654 191.07 11900 191.81 4442 192.63 54040 193.34 14680 194.03 28410 194.87 27490 195.44 1555 196.07 47790 198.1 849 199.98 3872 200.95 2052 201.99 166300 202.76 51220 203.26 2568 204.13 74660 204.93 176800 206.16 673600 207.05 263500 208.16 40620 209.19 10320 210.15 11200 210.84 492 211.36 3133 211.99 2249 212.95 32130 214.32 15340 215.41 10900 216.35 17170 217.88 1824 219.07 18640 219.81 7782 221 302700 221.52 15900 222.11 153600 226.76 2098 228.02 25120 229.02 2177 229.98 12870 230.67 76210 231.24 9242 232.07 599800 233.15 985600 234.47 5272 235.88 12770 238.65 1427 240.33 1358 242 2919 246.27 35570 247.16 7693 248.19 579900 249.16 3799 250.07 1304000 251.15 1233000 252.91 2870 253.7 1357 255.77 14050 257.08 5345 257.97 24550 258.64 3346 259.28 1639 260.07 32140 261.89 7743 264.07 10250 266.15 64820 267.42 637 268.28 8928 269.82 1292 270.87 5654 272.06 2379 273.66 2905 274.17 104800 276.12 40620 276.67 2122 278.34 5058 281.84 5661 282.77 13410 283.65 6693 284.15 224600 285.36 3500 286.1 24790 286.77 7942 287.38 2260 290.18 653 292.2 26560 295.55 5145 296.11 2613 297.4 3784 300.05 19540 302.1 860000 307.18 2113 310.41 1717 311.58 1649 314.61 1217 318.19 5962 319.22 516 320.24 94080 322.06 7291 322.64 2171 326.52 7435 327.39 1939 328.11 72110 335.81 1780 346.08 299400 350.78 546 364.13 1915000 END IONS BEGIN IONS SPECTRUMID=50 NAME=Protectin DX (LMFA04040003) SMILES=C(CC/C=C\C/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+/t20-,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=361.2000 COLLISION_ENERGY=18 RTINSECONDS=5.93 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=184 54.76 8932 57.02 35830 58.11 3272 58.94 135000 63.13 6523 64.98 16190 67.13 4435 68.89 38480 69.45 606 71.11 25130 75.39 3765 76.76 3371 77.55 397 78.6 2487 79.41 2478 80.37 4930 81.07 51360 83.08 88020 84.89 6691 85.55 1828 90.77 7586 91.44 7762 93.05 3294000 95.09 125100 96.06 5250 97.03 79170 99.46 1362 100.7 339 102.01 5458 105.02 6404 106.06 8042 107.01 171500 108.09 144700 109.04 143300 111.12 498200 113 10840 115.26 15210 117.29 13010 119.11 201400 120.64 7160 121.24 84480 121.79 1705 122.3 1972 123.15 105000 124.75 13510 125.43 18530 127.08 8153 130.13 568 131.05 16920 132.71 4186 133.39 85960 134.18 9235 134.99 136700 136.11 2072000 137.16 2041000 138.14 1024 139.26 23340 141.22 13610 142.26 4390 142.81 2903 143.32 7714 145.24 52110 147.1 104600 148.2 4627 149.17 81750 151.08 127500 151.64 19380 153.11 11830000 155.35 1302 156.25 12580 157.03 14780 158.34 682 159.02 127200 160.04 9183 161.04 414000 162.29 10920 163.07 276300 165.89 1452 166.85 2764 167.4 4345 168.64 2313 169.2 4818 171.01 56580 171.54 7545 172.15 12650 173.08 58630 174.32 4718 175.14 59450 175.91 8445 177.09 374000 179.3 17140 181.05 609500 182.76 4823 183.28 32540 184.11 3952 185 38140 185.51 7169 186.07 24840 186.89 14610 188.12 1747000 189.26 79800 189.94 8782 190.91 21870 191.58 17100 193 8571 195.04 43060 196.98 44140 197.56 19880 199.12 146600 199.97 7224 201.07 272600 203.03 88580 204.08 12710 204.81 55850 206.12 3163000 207.16 38430 209.13 8972 212.93 31880 213.47 1731 214.14 6975 214.81 3 216.12 4255 216.74 22770 217.24 339100 219.09 170800 219.69 1184 220.24 3757 221.06 25600 223.05 122700 223.75 1346 225.23 15830 225.88 6321 227.07 43180 228.01 1774 228.56 91110 229.58 24320 230.44 1797 231.16 38870 233.91 460 236.81 5282 241.01 36260 242.12 12980 243.09 177600 244.21 13070 245.16 289900 246.06 52630 247.07 220600 249.32 6754 252.55 9561 253.17 27870 253.89 2577 255.8 3661 261.1 287400 262.23 8564 263.23 16020 266.86 1634 267.48 3957 268.38 7232 269.13 27030 269.65 265 272.09 706600 276.18 3551 279.11 17320 281.17 6389 285.33 7778 287.26 16530 289.06 16580 290.03 134000 297.1 587700 299.47 2343 302.67 2568 306.07 8859 312.81 6982 313.41 16630 315.09 154800 316.79 2742 317.55 625 319.4 5778 321.28 5292 323.14 142800 324.97 7795 339.47 3108 341 261600 359.12 1184000 END IONS BEGIN IONS SPECTRUMID=1311 NAME=PGF3alpha (LMFA03010138) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=30 RTINSECONDS=7.83 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=108 50.4886055 2739.866211 51.82431412 2817.303467 52.45707321 2780.293457 55.9985199 2790.278809 57.37217331 3009.705811 57.88352966 3294.560059 59.01343918 17317.4082 66.98483276 3582.419434 69.03432465 5178.836914 70.47277069 3122.265869 71.01357269 11829.48828 71.04998016 4627.107422 72.03742981 2510.37207 73.16300201 2850.36084 73.90158081 3120.800293 78.59143066 3087.072266 78.90575409 3038.322998 82.30312347 3032.832275 83.0287323 2862.894775 83.04999542 11505.10352 85.02916718 2899.613525 91.14609528 2871.905273 96.66860199 2864.477295 97.06588745 6199.986816 102.1500244 3421.73999 102.2887497 2952.382813 102.8050919 3541.92041 108.9670029 3215.086182 109.0656586 3653.587158 111.0815277 32266.29492 115.2537689 2915.798096 115.4702377 4000.764404 115.7394943 3082.307617 123.4712982 2632.031494 124.4562531 2856.520996 125.060585 5710.282715 126.6615982 2880.364746 129.0554962 3184.718262 131.0344391 2939.617676 137.0971985 10947.47266 139.0762939 8943.650391 143.4276581 2986.089844 145.1021576 4388.162109 147.0813751 3384.516113 151.8552856 2837.736328 158.5403748 3438.025635 163.1127319 10171.58301 165.1284637 39492.85938 166.2510529 3102.130371 166.3101959 2664.702881 167.0713959 2768.520752 169.0868225 9121.334961 171.1026611 90625.85938 173.1334381 16804.14453 174.9192505 2986.85083 175.1128082 12411.41113 176.4369507 3365.358398 181.1233368 25981.49219 182.466156 3540.755371 191.1077881 22794.49414 191.144104 53678.07031 192.958725 13880.89258 193.0867462 3870.237549 193.1233521 120792.2891 197.8315125 3256.18042 199.1127625 4831.794922 199.1493073 5411.393555 201.1283722 6183.756348 207.138443 3168.750488 209.1183167 97315.24219 209.1547546 16757.625 217.1233978 30533.01758 217.1596985 10772.2832 217.196106 4095.486084 219.1026459 51314.08984 219.1391296 11706.03809 221.1181946 12557.8418 225.1651154 3330.878906 227.1808014 14234.78906 227.7857971 2773.672363 235.1337738 37503.80078 235.1703796 4982.161621 237.1130981 4453.379883 238.1210632 45250.08594 243.1748657 3883.060547 245.1182861 10831.12402 245.1911011 98515.28125 253.1445465 6409.613281 253.1962891 32241.10742 261.1860962 21259.55859 263.2016602 6962.115234 264.1366272 5951.943359 271.1705627 13261.06738 271.2066956 37750.28906 279.1962891 15322.2207 287.2015076 6392.985352 289.1809998 79589.49219 289.2170105 4279.588867 290.0214844 3807.294678 290.3661194 3124.219238 297.1860962 34218.35156 307.1915588 414341.1875 308.1943665 6822.855957 315.1963806 25126.65039 333.2070618 39169.33203 351.217804 296516.25 352.2207642 10494.34961 372.2153931 3304.437744 END IONS BEGIN IONS SPECTRUMID=1312 NAME=PGJ2 (LMFA03010019) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=30 RTINSECONDS=12.43 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=78 59.013519287109 6508.0688476562 60.856323242188 1978.8455810547 66.000442504883 1560.2712402344 67.055198669434 1490.6636962891 71.446266174316 1411.2615966797 71.524894714355 1331.8819580078 78.625175476074 1536.2657470703 88.95686340332 1412.9119873047 89.117347717285 1359.5911865234 91.244148254395 1316.1807861328 95.05020904541 3062.5517578125 97.065879821777 1674.2531738281 107.05043792725 3316.9611816406 109.82769012451 1712.0905761719 112.36376953125 1613.38671875 112.98558807373 2255.9375 113.0972366333 1841.1275634766 113.7167892456 1542.0693359375 118.41321563721 1804.9796142578 121.06591796875 5327.521484375 123.08155059815 2445.25 132.86778259277 1672.3229980469 134.86489868164 1505.841796875 135.08137512207 1850.4564208984 136.5450592041 1355.978515625 138.224609375 1445.9468994141 139.53857421875 1490.1063232422 141.89028930664 1438.0633544922 143.61318969727 1563.4340820312 143.75523376465 1381.1403808594 147.08178710938 2551.9255371094 158.07374572754 6646.7421875 160.08935546875 3910.3713378906 161.09716796875 4688.150390625 165.8429107666 1640.1304931641 171.1183013916 2008.4415283203 173.0966796875 2142.3791503906 175.11286926269 5601.0161132812 187.1130065918 5116.8974609375 189.12846374512 164016.390625 191.14454650879 2918.9592285156 203.14396667481 10132.388671875 207.10269165039 8567.771484375 209.00315856934 4623.6059570312 210.88403320312 3040.1215820312 215.10777282715 2660.3850097656 216.98966979981 1824.5555419922 217.08695983887 1743.9838867188 217.12379455566 3109.9765625 217.15986633301 5242.2763671875 229.00942993164 1627.8181152344 229.15985107422 1843.4301757812 231.10258483887 3599.8872070312 232.76405334473 4395.9189453125 233.11817932129 20357.107421875 234.76168823242 4563.80859375 235.13403320312 18027.427734375 244.98442077637 3355.5695800781 245.00378417969 2329.9404296875 261.89889526367 1452.35546875 264.99105834961 4159.51953125 266.98641967773 2139.1555175781 271.20684814453 159574.796875 272.9794921875 8540.32421875 272.99807739258 1890.6712646484 289.17913818359 2655.7978515625 292.98580932617 9259.2109375 293.00326538086 1553.7406005859 297.18609619141 3489.8315429688 305.08361816406 1818.5367431641 312.99185180664 4030.4938964844 313.01049804688 3053.6677246094 315.19653320312 19813.51171875 332.97857666016 3522.1474609375 332.99768066406 4896.2192382812 333.01705932617 1985.4191894531 333.20748901367 13439.96875 334.07400512695 4691.1850585938 END IONS BEGIN IONS SPECTRUMID=1313 NAME=Resolvin E1 (LMFA03140003) SMILES=C(CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\C=C\[C@H](O)CC)(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=349.2020 COLLISION_ENERGY=30 RTINSECONDS=6.68 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=94 51.341854095459 1487.0462036133 52.531753540039 1415.5544026693 55.88500213623 1420.8147176107 56.372943878174 1685.534769694 57.034108195085 5325.5672607422 58.471099853516 1444.4349161784 58.801319122315 1520.7070922852 59.012704951118 2666.6785685221 59.013431465237 56985.423828125 60.126216888428 1613.0782063802 60.946266174316 1636.469930013 65.039393706481 2921.4736735026 68.407157897949 1651.4706420898 69.034293919385 16503.884562174 70.023216247559 1642.8158569336 71.013566020031 24429.356282552 71.049921158597 6073.5237019857 73.906967163086 1667.3936360677 76.196556091309 1555.2165730794 78.812683105469 1659.436340332 81.741760253906 1837.0005289713 83.050055820092 3778.8635559082 84.612205505371 1632.2250366211 89.070785522461 1815.6640625 90.307304382324 1575.2914428711 91.05523442839 874.22551472982 91.396057128906 1466.4428710938 93.034495021968 4768.4533793132 95.050069801913 2187.720703125 97.066047007009 1400.2893880208 97.206985473633 1933.7725830078 100.17219543457 1546.8759155273 102.29378475847 2305.477335612 102.96406555176 1503.1733194987 103.52481079102 1687.7892049154 104.32178497315 1449.4294230143 105.07102036571 2716.0421142578 107.05011260284 2295.3232421875 107.0865703771 88013.287760417 108.05799865723 3669.9340820312 109.06580088575 40571.045166016 111.04503716202 3172.955485026 112.98555250714 584.86145019531 113.02433773053 8024.0954996745 113.70515441894 1660.0796508789 115.03996449109 6073.4460449219 115.47939660113 1847.7612202962 119.08655020644 2364.2300211588 121.06593693727 2252.9426472982 122.06482696533 1518.2023111979 123.08147630382 12472.556640625 129.05566156175 46595.981770833 133.06587361626 4117.3703613281 133.10232280961 5663.0010375977 134.07381077668 2139.9005940755 135.08157363956 4848.3844095866 141.05573712999 4082.5976969401 147.08156422307 1506.1596272787 149.0970840453 4800.3587036133 150.83129882812 1764.409383138 151.11268497002 11412.207946777 151.26036071777 1409.4254557292 153.05557656212 14827.181437175 155.07128992621 7180.8071695963 159.08168029785 1610.9994506836 159.11780016007 17616.98836263 161.06078398884 1536.4684448242 161.09707327601 61881.838541667 162.58651733398 1907.2119140625 167.07123444826 2468.5918986003 177.09205178103 3698.1577758789 179.07126963352 35860.062011719 181.08690741123 11790.433064779 182.67721557617 1600.6483968099 183.62861633301 1570.4799397787 187.0767182037 1946.1654052734 189.12841796875 1698.6534627279 195.10255195762 51354.892089844 199.14915459599 8397.9254760742 205.08681635371 28827.851318359 206.09479176362 2257.6444498698 215.14432848689 1444.1033732096 217.15986697359 2970.899617513 219.13881209052 2960.4413045247 229.15990033213 5627.3263346354 269.19090841741 5489.3070068359 273.14974762259 3790.6417236328 291.16034667349 5034.9291687012 302.83082142484 2477.6844889323 313.180967248 5278.0686035156 331.19113642737 6917.7121582031 336.77459716797 1566.6791788737 344.16625976562 1550.0377400716 349.20164565077 5910.0109863281 END IONS BEGIN IONS SPECTRUMID=1314 NAME=Resolvin D5 (LMFA04030003) SMILES=C(CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-13,16-17,20-21,23-24H,2,4,14-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,13-9-,16-11+,17-12+/t20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2228 COLLISION_ENERGY=30 RTINSECONDS=14.24 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=106 51.00561142 2222.115723 57.03406906 11804.59863 57.36881638 1981.220215 57.37530136 1936.622681 58.79562378 2023.679443 59.01247406 2778.158691 59.01333237 55351.50781 59.44775772 1630.771973 64.9074707 1825.145752 65.52503204 1805.166748 67.07391357 1696.971313 69.0342865 5915.61377 73.89671326 2029.683228 74.04660034 1926.158936 75.37397003 2126.101563 75.70533752 1730.66687 77.37784576 1931.26062 78.72874451 1985.390991 80.43862152 1765.92749 81.88050842 2303.455078 81.95680237 2045.948242 83.04988861 3201.563721 83.12541199 2058.803711 83.4338913 2019.311279 85.02922058 1672.026733 85.12876892 1936.443359 89.88286591 1821.920288 93.07072449 4360.164551 95.04995728 5697.696289 97.06567383 10018.78418 99.00611115 2072.493408 107.0863953 9646.648438 108.8091812 2039.883789 109.0657043 3591.264404 111.0812836 15260.80566 112.9853973 4690.455078 113.0605545 23473.69336 113.9942551 2035.497437 117.0708618 2640.335205 119.0863113 30641.63867 121.0654068 2347.798096 121.1019592 5839.253418 123.7676315 1852.877808 126.0438004 1833.108276 131.0862579 2144.383789 133.101944 6584.442871 135.0814514 2287.347412 135.1175079 2585.484619 136.0527344 4411.772949 137.0969086 2969.765137 141.0553894 64329.28125 142.0585022 2122.596191 145.1018829 7200.554199 147.0812683 5425.743652 147.1177216 8444.133789 148.0889282 2502.156006 149.0966034 3427.190674 150.8100128 2848.030518 159.1175842 3258.624512 161.1330109 4501.476563 162.0682983 2275.513184 163.1124725 9283.708008 171.1174316 4707.419434 173.1331482 10392.48535 174.9919891 12606.10547 179.5194702 2162.682129 187.1487427 2508.784912 194.9278717 7436.219727 194.9371948 23981.25586 194.9551849 4400.217285 199.148819 169397.1406 201.0251007 42664.01563 217.0025787 121296.8125 217.159256 6972.759766 218.0059662 4101.478027 225.1644287 22995.65234 226.9928436 2193.812988 227.1437836 17012.76172 228.1516266 3984.647461 245.1544342 2832.353027 246.1622925 5767.481934 250.9931793 3939.889404 254.9858856 4156.855469 255.0041199 2369.86499 261.149353 4103.071289 269.7461243 2081.837646 270.9990234 2132.938232 276.9321594 2021.012451 276.9403381 11566.30371 278.9877014 5436.901855 279.0062256 2127.61499 279.2112732 34210.30078 290.9863586 2617.873047 297.2217407 2722.892578 298.9942932 7607.832031 299.0122375 2456.926514 302.9078979 2321.762451 309.2979736 2269.529541 318.9807739 12010.9248 319.0003052 6439.65918 338.98703 8228.277344 339.0065308 3124.608398 358.975708 2250.45874 358.9931335 8375.729492 359.0122681 2461.938721 369.7792664 2089.670166 END IONS BEGIN IONS SPECTRUMID=95 NAME=16(17)-EpDPE (LMFA04000037) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12- ADDUCT=[M-H]- PEPMASS=343.2000 COLLISION_ENERGY=18 RTINSECONDS=10.71 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=190 55.05 8794 56.96 75620 57.75 18110 59.05 281400 64.92 31170 67.06 67480 69.07 154300 71.08 131300 76.97 1175 79.08 12140 80.07 20290 81.14 132300 83 106400 84.11 281 85.31 19440 87.27 4904 91.05 93200 92.99 363800 95.05 553800 97.04 431200 99.03 6240 101.26 3028 103.28 8292 104.9 148700 105.49 70910 107.08 452100 108.05 24350 109.07 439400 111.07 1167000 112.14 9304 113.23 42060 114.92 47620 117.12 223500 119.11 478000 120.06 4028 121.09 1841000 123.06 205200 125.14 211400 126.13 362 127.07 74450 128.28 3893 128.96 2698 130.02 15900 131.06 75590 133.12 614800 134.12 113200 135.2 895400 137.06 241000 139.04 55580 139.56 2571 141.1 8939 143.01 68880 143.86 3353 145.14 161300 146.06 12140 147.14 2481000 148.07 6548 149.03 358900 149.57 19390 151.11 197800 151.78 3457 152.45 4379 153.08 94320 153.76 9280 156.05 11630 157.16 161 158.11 27480 159.11 284000 161.12 466700 163.07 415300 164.56 3197 165.1 102600 166.01 19670 167.12 159400 168.05 2889 168.99 32120 170.11 7639 171.17 23490 172.12 16980 173.1 874500 175.08 569900 176.13 16590 177.12 188500 177.67 8272 178.22 4955 179 83660 179.56 21470 181.01 118300 182.63 5102 183.22 60270 184.18 11530 184.75 2117 185.25 73620 185.85 3381 187.14 219400 188.11 25660 189.11 1518000 190.26 4121 190.98 86690 191.56 8516 192.11 4900 192.7 11240 193.27 54830 194.25 7255 194.98 61700 196.93 83190 199.06 24410 201.14 1671000 203.05 190100 204.11 13560 204.99 171300 205.56 13520 206.67 33360 207.26 31000 209.21 37270 210.28 3450 211.08 39500 212.46 11700 213.16 46930 213.7 4559 215.09 185500 217.1 160100 217.97 3874 218.49 1876 219.13 62680 221.26 4043 225 25720 225.75 12680 227.18 549000 229.16 536900 230.03 6648 230.67 42110 231.34 101600 232.25 4898 233.14 1129000 235.06 60310 235.58 4169 237.03 14260 237.59 4462 238.55 1390 240.7 9582 241.33 44210 242.44 13720 243.15 142900 243.67 5800 245.13 557800 246.25 32450 247.08 245500 248.46 1683 249.16 22650 252.31 5228 253.18 56510 253.97 3099 255.08 127200 255.73 8494 256.58 25450 257.41 15710 261.19 195300 264.5 840 265.08 16190 266.46 1201 267.12 9590 269.16 25310 269.98 682 270.64 20350 271.34 50780 273.02 222700 274.05 707800 278.62 3005 281.1 1531000 284.75 10400 285.34 1610 286.29 790 287.27 588 289.38 5837 294.88 7367 296.59 5517 297.36 16940 298.65 9231 299.15 540300 301.19 24210 307.03 67420 309.25 642 310.35 6132 313.22 669 314.9 5785 315.44 599 325.14 567700 341.14 30360 343.17 709800 END IONS BEGIN IONS SPECTRUMID=96 NAME=16,17-DiHDPE (LMFA04000042) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/b7-5-,8-6-,13-11-,14-3-,15-12- ADDUCT=[M-H]- PEPMASS=361.2000 COLLISION_ENERGY=18 RTINSECONDS=7.45 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=187 54.78 4879 55.38 4295 57.04 21510 57.96 227300 59.06 161300 65.1 2288 66.7 376 67.21 19170 69.12 11550 71.05 150900 73.09 841200 77.42 2104 79.28 2732 79.95 45450 80.9 46610 81.46 5638 81.98 1918 83.04 85290 84.06 9167 85.05 93810 87.04 9961 91.02 24570 93.11 144200 95.09 145200 96.99 175900 99.12 131500 101.14 3775 105.08 61090 105.69 2071 106.21 14590 107.11 446300 107.97 2026 109.13 662600 110.45 26490 111.09 286500 112.55 10050 113.16 43190 114.33 3364 116.99 7565 119.09 49670 119.93 920 121.06 520200 122.73 12300 123.24 56420 124.09 3546 125.03 157000 125.68 5926 127.06 1586000 128.26 1869 129.23 2593 130.99 20190 132.04 17240 133.21 111300 134.18 11570 135.2 1311000 137.13 69800 138.25 7281 139.1 83520 140.16 4613 141.17 35360 142.96 24960 145.02 48640 147.1 301500 148.43 12950 149.2 103500 150.3 27790 151.19 42610 151.77 8992 152.59 2112 153.23 78610 155.1 30590 156.99 19570 158.3 3876 159.14 41130 159.93 4423 161.14 372600 163.03 370900 164.19 6521 165.04 22370 166.34 11510 167.21 67240 169.36 2618 170.29 493 171.15 5046 172.64 4201 173.17 139900 174.03 7281 174.72 4193 175.23 95190 177.09 160300 178.27 15460 179 69260 180.31 5222 181.08 16070 183.05 27500 183.73 2506 185.12 8118 186.39 5257 187.06 92380 188.2 3223 189.14 4727000 190.35 749 190.93 53060 191.97 6997 193.01 29150 195.05 27140 196.99 54680 197.72 3742 199.15 21730 199.85 5145 201.13 629800 202.07 3397 202.71 22820 203.27 11640 204 20120 205.21 145200 207.07 68530 210.33 4718 211.11 151500 215.11 187900 217.14 150000 218.27 5371 219.11 403600 222.08 2257 224.92 46 225.47 5601 227.13 95510 228.14 7750 229.08 732000 230.24 907 231.08 106300 231.59 2645 232.11 2097 233.14 6941000 235.09 70530 241.55 875 243.12 108000 243.81 9550 245.09 678900 246.11 46450 247.05 379000 248.42 5846 255.11 66170 256 3826 257.87 4308 261.16 258200 263.09 678600 264.65 5884 265.24 22320 267.19 4609 271.19 24540 272.36 10910 273.03 209200 274.09 853600 275.41 7947 278.91 4526 281.14 719000 282.83 6196 283.53 931 284.19 7229 285.81 1169 287.44 5354 289.01 78490 290.17 1161 291.06 1550000 294.97 2520 297.08 11730 298.07 4022 299.14 334500 299.74 12720 302.75 1932 304.31 3093 305.02 3961 307.31 4353 309.22 7139 314.75 19340 315.53 13470 317.04 17530 317.59 4966 318.84 1599 323.56 14960 325.08 531100 331.13 13640 332.85 1675 343.13 1133000 359.08 47720 361.14 7822000 END IONS BEGIN IONS SPECTRUMID=94 NAME=15-Oxo-ETE (LMFA03060051) SMILES=C(/C/C=C\C=C\C(=O)CCCCC)=C/C/C=C\CCCC(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2000 COLLISION_ENERGY=18 RTINSECONDS=9.56 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=118 54.53 6871 55.11 11920 57.01 456200 58.95 79400 64.83 23200 67.03 45000 69.17 12770 70.61 7328 71.23 28330 73.33 1084 77 3285 79.13 3377 79.95 4669 81.02 30150 83.12 50450 85.08 114400 91.03 38590 92.97 504500 94.89 8683 96.99 408600 98.92 46550 104.19 17230 105.07 42200 107.04 709500 109 19160 110.89 6675 111.42 5023 113.08 12980000 114.73 10150 115.45 5606 116.66 7494 118.6 5465 119.17 48290 121.04 837100 123.23 18860 125.09 81540 126.96 83580 130.23 2414 130.92 13970 133.08 250900 134.16 16050 135.19 38650 137.17 42320 139.1 3724000 141.14 5335 145.31 11490 147.1 1543000 149.06 12850 151.13 251800 151.93 3673 153.17 375500 154.99 3802 156.93 11820 157.49 3979 159.13 654500 161.07 11660 161.73 771 162.99 194300 165.07 1788000 167.03 62370 173.09 118300 173.99 2199 175.08 730100 176.65 24850 177.19 341400 178.08 13490 179.03 344300 180.66 14090 181.34 30330 182.6 1768 183.16 36610 185 79340 186.59 5626 187.92 6283 191.07 600600 192.44 3812 193.04 9541 195 49050 197.37 2645 199.67 2776 201.08 180500 202.02 40230 203.03 515600 204.21 41110 205.03 58690 207.25 4492 209.99 12930 215.14 29620 217.15 37160 218.04 16130 219.1 1457000 221.26 27910 225.5 1058 227.3 12000 228.6 1931 229.47 6190 230.42 3622 232.05 4045 239.09 70190 243.23 18200 244.11 2253 245.17 246900 253.19 7512 255.17 155500 258.12 4161 258.84 598 260.78 4809 263.16 3611 267.97 5049 269.36 2841 271.12 100300 273.08 3818000 275.48 7301 281.01 38420 289.02 31530 299.11 465500 314.93 12950 317.04 2323000 END IONS BEGIN IONS SPECTRUMID=107 NAME=19(20)-EpDPE (LMFA04000038) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14- ADDUCT=[M-H]- PEPMASS=343.2000 COLLISION_ENERGY=15 RTINSECONDS=10.35 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=179 54.58 870 55.2 1304 56.94 103900 58.49 1203 59.07 98230 65.07 26690 67.06 41560 68.63 2122 69.16 16070 71.07 882900 76.97 4188 79.18 6803 80.18 4091 81.22 87210 82.61 7418 83.15 67680 84.66 724 85.21 32520 86.2 656 87.01 45080 89.85 2847 90.53 2923 91.11 86350 93.07 236000 94.18 1463 95.09 40880 96.98 506300 100.83 1900 101.35 4838 101.94 870 102.89 2236 105.09 169200 106.15 1679 107.1 524800 109.17 155100 110.98 85610 112.34 1117 112.93 46260 114.95 38640 117.06 141000 119.13 203900 120.27 7010 121.17 363000 122.67 9046 123.23 171700 125.03 57690 125.96 4993 127.08 11070 128.71 9772 130.26 30350 131.17 89240 131.95 6388 133.15 500400 133.85 8613 135.12 475600 136.99 32580 137.54 11760 139.06 17700 140.77 837 141.31 26440 142.07 2210 143.12 52040 144.35 6899 145.08 88090 146.28 5982 147.11 351500 148.07 9793 149.19 327300 151.03 54910 151.62 2783 152.34 4164 153.14 29080 154.93 14630 155.49 8544 156.31 11250 157.08 31470 157.93 17900 159.09 268400 159.63 19230 160.29 13740 161.09 393500 162.05 5839 163.11 295400 164.77 21030 165.38 8240 166.55 596 167.08 31430 167.82 2338 168.38 2670 169.04 47700 169.88 28220 171.11 38160 172.1 7576 173.08 299900 174.21 9255 175.07 264000 177.17 91700 179.44 2099 181.03 65690 181.73 6062 183.11 33680 184.37 32910 185.34 2761 187.1 691000 188.13 10160 189.13 258900 189.86 3437 191.05 33350 193.33 17750 195.26 45580 197.84 51930 198.47 7872 200.32 7967 201.12 41230 202.65 3121 203.2 76530 204.91 14980 205.46 4996 206.56 1540 207.19 119800 209.05 23580 209.62 4365 210.98 21760 211.48 917 212.01 13620 213.1 65870 213.73 1986 215.26 51720 216.63 2520 217.17 20550 219.08 46350 221.15 38000 223.07 8661 223.74 357 225.14 33960 226.22 3398 227.17 583100 229.23 41210 233.12 55710 235.55 1558 237.31 4141 240.24 2324 241.19 2108000 243.13 55090 245.15 316600 246.21 4944 247.15 52040 251.41 18940 253.12 29650 255.01 63680 255.53 11710 256.75 25630 257.4 11200 259.22 35490 265.13 53600 266.1 2222 267.1 22180 269.15 40930 269.91 21440 271.11 272700 273.05 32250 281.13 2818000 285.11 819300 286.03 3484 287.19 273000 288.8 1221 296.1 7233 296.87 59520 297.49 5495 299.16 2613000 301.35 3342 307.12 47890 308.89 3425 313.14 8591 314.24 19260 325.11 838500 334.65 1199 341.02 26630 343.13 1193000 END IONS BEGIN IONS SPECTRUMID=108 NAME=19,20-DiHDPE (LMFA04000043) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14- ADDUCT=[M-H]- PEPMASS=361.2000 COLLISION_ENERGY=18 RTINSECONDS=7.13 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=188 54.99 16390 57 464400 58.2 16130 59.04 272800 64.78 13070 65.35 678 67.11 28200 69.25 54510 71.1 329400 72.9 124 73.45 2319 77.13 2589 78.88 5383 80.29 5160 81.06 79370 83.02 64740 85.03 848700 86.12 3269 87.05 4424000 90.92 47120 91.52 2875 92.99 181400 94.21 520 95.11 103300 97.14 191800 98.99 17130 99.92 1862 101.05 423800 104.55 6442 105.07 113000 106.4 11400 107.09 315500 109.07 106400 111.09 37790 112.2 11930 113.01 39440 113.74 1580 115.14 30600 117.13 117100 118.1 447 119.15 114000 121.14 256200 123.11 198000 124.11 949 125.19 3071 126.08 3151 127.07 22750 127.6 309 129.47 2864 130.69 7319 131.23 8617 131.89 519 132.51 2684 133.24 195300 134.06 3446 135.18 238800 137.24 71790 139.11 26470 140.7 631 141.2 19060 143.16 30150 143.81 2461 145.07 76810 145.65 224 147.14 153500 149.12 436000 150.64 8113 151.32 30840 152.27 4116 152.99 50140 153.51 13710 154.15 3339 155 41000 155.53 5508 157.16 17830 158.36 10330 159.02 105000 159.87 16210 161.16 233000 162.1 2897 163.15 467600 163.93 4017 166.16 9593 167.1 89870 169.14 17250 169.91 2440 171.09 3093 171.81 2561 173.1 159600 173.91 16800 175.1 1180000 176.08 2860 177.15 128000 179 31710 181.09 56640 181.63 2328 183.06 18080 184.15 6040 185.75 739 187.1 323400 188.15 3322 189.11 151300 189.62 9486 191.09 92910 193.08 37430 195.05 213700 199.07 8548 199.92 8269 201.03 176900 203.13 180400 205.38 29930 207.17 39550 209.11 17770 209.74 1254 211.24 27150 213.08 5085 214.99 31460 215.6 3770 217.05 45760 217.93 2073 219.79 8739 223.08 20200 225.1 27620 226.3 3643 227.14 207700 229.18 4700000 231.22 47620 235.34 12640 237.5 11430 239.04 45390 241.2 923400 243.17 34830 244.97 98900 247.1 57900 247.67 4248 252.51 943 253.1 14430 254.45 6474 255.12 142500 257.02 40820 257.54 13080 259.13 346700 261.36 1903 262.86 25060 263.37 2083 265.07 29650 267.38 16070 268.91 38610 269.56 8556 271.19 61750 273.13 4851000 275.11 143500 281.16 1436000 283.01 86310 283.6 5117 284.19 1878 285.07 984000 286.29 1792 286.98 99420 288.79 11250 289.48 3294 294.77 747 295.39 12840 297.15 17230 299.13 498500 303.06 623700 304.45 1085 305.59 3751 307.14 5103 309.88 4474 313.48 1139 314.1 22860 314.65 413 315.25 80990 317.19 108100 317.73 3538 322.88 10130 325.09 777200 329.07 3360 330.52 3661 331.29 1991 332.88 4605 335.5 380 343.14 1568000 356.98 6891 359.05 227700 359.68 3145 361.14 8229000 END IONS BEGIN IONS SPECTRUMID=1315 NAME=Resolvin E2 (LMFA03140011) SMILES=C(CCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](O)CC)(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=30 RTINSECONDS=11.81 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=99 50.153900146484 1209.9223632812 51.243167877197 972.95593261719 53.622581481934 1140.8409423828 56.894073486328 971.92523193359 57.034099578857 3731.9580078125 59.013458251953 38818.33984375 63.444816589355 951.71960449219 67.054954528809 1512.8422851562 68.191986083984 983 69.034240722656 1388.9949951172 70.076965332031 1095.5042724609 71.013580322266 7003.3505859375 71.049995422363 9617.7841796875 79.774215698242 949.29364013672 81.144714355469 1021.9418945312 83.04997253418 2092.1938476562 90.437858581543 1061.8262939453 93.07080078125 3030.078125 97.065940856934 1033.5528564453 102.28978729248 1062.7401123047 102.29187011719 1084.1683349609 105.07080841065 1200.001953125 105.46008300781 1080.4080810547 105.61304473877 993.71844482422 107.08657073975 10880.528320312 109.06593322754 1470.9586181641 112.45040130615 1046.5384521484 112.98556518555 2142.8911132812 115.03998565674 73286.0625 116.89727783203 1581.0972900391 117.07096862793 1717.7133789062 119.08644104004 2442.7641601562 121.10221099853 5952.2895507812 123.08137512207 1042.9097900391 129.05578613281 9091.4443359375 133.10215759277 10518.709960938 134.86503601074 2375.8159179688 135.00805664062 1029.4757080078 135.11787414551 1088.619140625 141.05569458008 2388.8400878906 141.26289367676 1032.7131347656 144.52993774414 1138.8647460938 145.10229492188 2385.421875 147.11773681641 3499.96484375 148.10969543457 1157.8784179688 155.07125854492 1301.7034912109 157.07441711426 1058.5659179688 159.11782836914 46045.33203125 161.13345336914 3976.0705566406 167.07113647461 1019.6138305664 171.11787414551 1987.7030029297 173.13348388672 3083.2416992188 185.13301086426 1221.3455810547 187.14942932129 1203.1749267578 188.32299804688 983.11309814453 192.82272338867 1119.6027832031 199.14923095703 28693.748046875 201.02546691894 2197.7524414062 203.14408874512 1033.3011474609 204.22540283203 1037.8254394531 204.48022460938 1229.1096191406 209.00299072266 1821.7445068359 210.88401794434 3023.1879882812 213.16484069824 27503.123046875 215.61335754394 1119.5013427734 217.15951538086 2761.0295410156 219.17515563965 1604.3907470703 228.98965454102 1322.3234863281 229.00915527344 2211.7028808594 232.76391601562 6455.037109375 234.76159667969 6011.7958984375 243.17526245117 1390.9848632812 243.29908752441 1152.3331298828 244.98428344727 3446.5678710938 245.00300598144 1664.1280517578 248.9958190918 2110.8842773438 253.19621276856 18426.2421875 253.7608795166 1084.5150146484 264.9899597168 1782.1297607422 265.30194091797 1036.7994384766 266.98654174805 1555.9224853516 271.20660400391 8840.591796875 272.97927856445 6545.41015625 272.99798583984 1471.5119628906 275.16528320312 2224.8530273438 275.62203979492 1239.9217529297 289.17794799805 1276.2211914062 292.98516845703 5258.8642578125 293.00415039062 2745.2392578125 302.83041381836 1223.7052001953 302.83837890625 2180.1953125 312.99185180664 3666.4265136719 313.01000976562 1575.0378417969 315.15762329102 1915.9919433594 315.19635009766 3701.1010742188 325.60290527344 1287.60546875 332.97891235352 1260.150390625 332.99786376953 2599.5541992188 333.20715332031 4203.337890625 END IONS BEGIN IONS SPECTRUMID=1316 NAME=Resolvin E4 (LMFA03140013) SMILES=C(CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h3,5-11,14-15,18-19,21-22H,2,4,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,9-3-,14-10+,15-11+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=30 RTINSECONDS=12.42 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=94 54.269622802734 2105.7470703125 55.099075317383 2164.5021972656 57.034156799316 9039.890625 58.474605560303 2254.1166992188 59.012691497803 5408.5439453125 59.013427734375 87057.3203125 59.491683959961 2232.0517578125 61.074451446533 2212.4816894531 61.302925109863 2261.8129882812 65.238441467285 2093.12890625 67.054878234863 4964.2241210938 67.438102722168 2071.828125 69.034301757812 5564.9501953125 71.013534545898 22401.28515625 74.422920227051 1961.2841796875 76.414916992188 2166.6098632812 80.390281677246 2223.166015625 83.050018310547 5531.240234375 83.510726928711 2094.9721679688 87.688674926758 2071.6213378906 87.69702911377 1984.826171875 89.969497680664 2354.8493652344 91.055366516113 3065.3286132812 93.070732116699 3575.4948730469 94.321212768555 2310.2521972656 95.050163269043 2130.2272949219 97.065803527832 6940.587890625 98.721000671387 2149.7534179688 105.06569671631 2149.58203125 107.0864944458 4424.4111328125 107.20760345459 2240.6340332031 109.06571960449 9289.3046875 111.04513549805 3870.4438476562 111.08149719238 12627.065429688 112.5479888916 2196.2136230469 112.98542022705 3230.1625976562 115.03994750977 188744.0625 116.02761077881 2241.0190429688 117.07078552246 3427.6118164062 119.08644104004 47063.4140625 121.10216522217 8704.1982421875 129.05560302734 35772.30078125 132.43218994141 2430.1870117188 132.86785888672 2668.4008789062 133.10209655762 8215.3076171875 137.09713745117 5420.8823242188 141.05575561523 4262.2758789062 145.10223388672 5711.1494140625 147.08149719238 6771.5405273438 147.11773681641 24724.900390625 148.08929443359 3152.7292480469 153.0556640625 2514.7048339844 155.07127380371 6327.3154296875 161.13346862793 6872.8818359375 163.11274719238 6945.4697265625 167.07121276856 2653.3408203125 173.13339233398 80613.328125 173.48759460449 2114.2956542969 179.69871520996 2469.3220214844 181.0866394043 5372.962890625 181.42825317383 2224.5395507812 191.14424133301 6715.4204101562 199.1491394043 165631.796875 201.12843322754 34831.12890625 201.16473388672 3760.7360839844 202.13594055176 2434.7321777344 209.00337219238 3506.9702148438 210.8839263916 5077.095703125 217.12326049805 6661.7197265625 219.13919067383 3344.3757324219 225.1649017334 3432.0947265625 228.98905944824 3904.1691894531 232.76388549805 8766.76171875 233.91436767578 2354.5883789062 234.76159667969 7069.9384765625 235.13380432129 26224.3828125 244.98425292969 4807.6665039062 246.12641906738 9376.1845703125 250.70291137695 2271.7541503906 253.19616699219 46185.1875 266.98715209961 3293.6682128906 271.20666503906 6720.0810546875 272.9792175293 8349.56640625 273.01568603516 2421.3251953125 292.98547363281 7157.533203125 297.18612670898 4210.0717773438 302.83728027344 3351.4240722656 312.9912109375 5034.8818359375 315.19641113281 13131.057617188 332.97866821289 6185.40234375 332.99826049805 3677.8713378906 333.2073059082 17380.95703125 334.07397460938 4173.4096679688 338.90518188477 2299.2641601562 END IONS BEGIN IONS SPECTRUMID=1 NAME=Maresin 1 (LMFA04050001) SMILES=C(CC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)/b4-3-,8-7+,10-6-,13-9-,16-11-,17-12+/t20-,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2000 COLLISION_ENERGY=15 RTINSECONDS=6.03 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=171 56.99 160000 59.03 169000 60.76 2447 65.21 5203 66.81 11140 69.03 151300 71.09 169300 72.82 1825 79.04 6293 79.86 9040 80.47 13500 81.16 133200 83.07 285000 85.07 53070 90.96 32590 91.46 1982 93.02 1072000 95.02 617800 97.03 259900 98.91 14500 99.67 5120 105.13 73020 105.97 6156 106.99 234900 107.92 184500 109.08 780100 111.12 348100 113.09 2034000 117.35 3680 119.11 82330 120.21 10520 121.12 436400 123.13 1873000 125.22 23780 129.02 10520 130.34 7189 131.15 29040 132.11 6158 133.06 210600 134.18 56070 135.27 444900 136.19 164900 137.13 610400 138.97 61330 139.48 1571 141.13 419500 143.28 6392 144.36 1094 144.99 19880 146.07 1421 147.11 462200 148.08 27890 149.15 643900 151.15 577400 152.74 8067 153.4 15000 154.14 3067 155.04 163600 157.14 259600 158.03 2301 159.16 448500 160.22 7068 161.15 922800 162.36 29530 163.11 266700 163.63 10000 165.11 92740 166.94 53520 167.49 8783 168.97 21720 171.28 35900 173 306300 174.07 23420 175.09 186700 176.1 867 177.09 4459000 179.1 478500 180.14 13150 181.14 125600 183.07 553200 184.48 1494 185.05 66540 185.9 11050 187.16 501500 188.17 55900 189.02 188800 189.86 6599 190.65 7110 191.27 27840 192.79 23430 193.42 79540 194.22 18580 195.06 55990 196.63 11980 198.61 567 199.29 76840 201.19 652400 202.22 106300 203.15 206600 204.16 4884 205.09 444300 205.91 57660 207.08 588700 208.96 6758 209.57 3762 212.3 458 213.14 7580 213.71 2838 215.05 21690 216.43 4800 217.21 193200 219.18 39380 221.1 936800 222.17 52990 223.5 1674 225 42340 226.21 7343 226.98 48890 228.16 742800 230.2 7518 231.01 142600 232.08 1146000 234.22 2413 234.78 5300 239.15 3944 240.26 15240 241.34 34270 242.02 521 243.17 838100 244.22 2281 245.07 32690 246.18 1863000 248.9 31490 250.09 2025000 253.07 12600 257.19 15200 257.86 2741 259.55 2937 261.16 323800 263.12 16480 263.63 5766 269.11 179500 269.65 5222 272.04 6110 272.77 1449 273.32 1220 274.29 1523 279.13 505600 281.1 54880 282.19 5037 284.08 3967 287.08 86160 288.93 26090 293.23 15110 294.18 2358 294.99 14110 297.08 1943000 302.85 10350 304.63 4235 306.83 3394 307.86 6688 313.26 19160 315.15 291600 320.92 5926 323.07 192200 330.88 2827 331.4 5401 341.1 1382000 344.18 4774 356.69 1927 359.1 10260000 END IONS BEGIN IONS SPECTRUMID=202 NAME=(+/-)7(8)-EpDTE (LMFA04000112) SMILES=C(CCCCCC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O3 INCHI=InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21(25-20)18-15-13-16-19-22(23)24/h3-4,6-7,9-10,12,14,20-21H,2,5,8,11,13,15-19H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,14-12- ADDUCT=[M-H]- PEPMASS=345.2000 COLLISION_ENERGY=18 RTINSECONDS=11.3 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=216 54.54 863 55.08 64780 57.01 783000 57.95 4820 58.98 2177000 61.02 141500 64.96 160500 67.07 1007000 68.55 1988 69.05 334100 71.02 686600 72.98 13590 77.07 38030 79.04 58830 79.81 71200 81.05 701600 82.08 3722 83.04 1590000 84.04 989 85.01 374100 86.08 1433 86.94 53900 91.04 456100 91.98 756 93.05 2450000 94.08 1895 95.05 4828000 97.06 34550000 99.08 1615000 100.89 12250 101.48 4834 103.08 15990 104.02 30170 105.1 879000 106.08 34000 107.09 1719000 109.09 3288000 111.09 7909000 113.12 5638000 114.24 97820 115.1 337400 117.08 996100 119.11 919600 120.04 31940 121.13 4247000 122.04 189 123.09 771100 124.05 4421 125.1 4897000 127.12 9030000 128.18 11100 129.12 49950 129.99 34590 131.08 493000 132.08 69970 133.14 1731000 134.19 1906 135.14 3276000 136.09 2228 137.12 2126000 137.98 11270 139.1 7913000 140.17 4478 141.06 1037000 143.1 68290000 144.32 14000 145.16 251300 146.06 17480 147.15 1796000 148.01 6872 149.13 3686000 150.04 1567 151.14 1168000 153.09 315300 153.94 1483 155.08 25390000 157.08 24540000 158.21 75460 159.14 453900 160.07 19750 161.13 1692000 162.15 4590 163.08 3025000 165.06 845700 166.07 10490 167.12 442100 169.05 6884000 171.07 1241000 172.18 7572 173.1 537000 174.03 31400 175.11 8862000 176.13 6718 177.11 3945000 178.23 1407 179.04 234100 179.76 9962 181.05 2058000 182.06 14420 183.06 4922000 184.31 12760 185.07 225100 186.02 15850 187.11 589500 188.03 19780 189.12 6534000 190.16 3140 191.13 2253000 193.05 370500 195.06 2737000 196.07 8094 197.13 308900 197.99 9912 199.18 284500 200.03 17930 201.12 33860000 203.13 9514000 205.14 670600 206.13 1528 207.08 376600 207.9 10070 209.09 1787000 210.5 24140 211.2 246700 213.06 132800 215.15 260100 217.16 763900 218.11 12640 219.07 576300 221.13 527200 222.09 50110 223.02 380900 223.99 27950 225.09 135300 226.08 5709 227.16 287900 228.22 4392 229.15 12350000 230.28 117700 231.17 508000 232.39 20640 233.06 281000 235.06 295100 235.91 30770 236.43 2414 237.07 204200 237.97 6749 239.3 35020 239.94 1843 241.13 405000 242.28 12810 243.07 245700 244.07 13880 245.08 372400 246.21 10140 247.14 2460000 248.11 9346 249.12 1988000 250.23 7473 251.04 17400 252.16 8796 253.1 105800 254.19 14240 255.15 712200 256.43 11230 257.07 184600 258.31 5172 259.14 181200 261.15 157100 261.8 2708 262.35 5046 263.95 4127 267.14 585200 268.7 1905 269.31 12200 271.09 534900 271.92 5343 273.14 455800 274.15 8554 275.11 137300 275.62 13670 276.31 1287 276.98 37710 277.66 546 279.01 33240 279.66 3070 281.15 33740 283.14 33690000 285.57 6388 286.9 30960 287.54 4190 289.16 130800 290.58 12900 291.18 133300 294.37 642 295.62 351 296.97 28640 297.54 2653 299.15 368700 299.76 6460 301.13 3565000 303.05 90160 305.63 402 306.67 4807 307.23 47440 309.09 1349000 310.98 16210 311.92 3718 314.72 16270 315.46 22710 317.14 123300 325.07 148200 327.1 23840000 329.05 24900 343.14 552600 345.12 27930000 END IONS BEGIN IONS SPECTRUMID=203 NAME=(+/-)7(8)-DiHDTE (LMFA04000113) SMILES=C(CCCCCC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H36O4 INCHI=InChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(23)21(24)18-15-13-16-19-22(25)26/h3-4,6-7,9-10,12,14,20-21,23-24H,2,5,8,11,13,15-19H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,14-12- ADDUCT=[M-H]- PEPMASS=363.2000 COLLISION_ENERGY=18 RTINSECONDS=8.32 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=229 54.94 21580 56.82 127300 57.95 292800 58.99 354800 61 141300 64.76 18800 65.36 3738 67.07 300000 68.51 1531 69.06 98370 71.07 150500 73.01 456500 75 1644000 76.86 912 77.37 5914 79.07 4384 79.82 7081 81.06 197000 81.76 6729 83.02 333300 84.1 22270 84.95 80320 86.2 3301 87.02 84670 87.85 1219 90.42 1675 91.03 63920 93.06 3135000 95.04 1328000 97.05 24610000 99.05 7013000 101.05 164600 102.63 4052 103.49 8349 105.09 148200 105.9 11050 107.06 870400 108.09 4111 109.07 4856000 111.08 27650000 113.07 815000 114.05 2615 115.14 927700 116.65 2733 117.16 113700 119.13 275200 120.16 550 121.15 750400 122.42 15260 123.1 346100 124.02 10680 125.09 1399000 127.09 11900000 128.1 5953 129.11 4216000 130.04 1405 130.55 9892 131.21 154800 132.19 41980 133.13 387300 134.07 1097 135.14 1058000 137.08 45100000 138.18 1312 139.09 915800 141.12 360700 141.83 3434 143.09 42240000 144.55 2372 145.11 70070 146.19 4246 147.1 357300 149.12 752300 150.35 2500 151.15 353500 152.22 10770 153.08 431800 153.96 6406 155.07 86750000 157.08 4894000 158.2 23110 158.99 109200 159.5 4557 161.12 671500 162.18 5192 163.12 1346000 164.26 9415 165.05 121200 165.66 5506 166.39 2849 167.02 49610 167.99 364 169.05 1410000 169.98 2349 171.01 1901000 171.97 26850 173.04 246000000 175.13 1332000 175.99 8606 177.11 897500 178.91 34090 179.71 13600 181.05 703000 181.92 4976 183.04 1051000 185.08 105900 185.6 5739 186.26 11720 187.05 247000 187.58 10200 189.11 52420000 191.1 1255000 193.08 124200 195.02 809300 197.11 78570 197.88 4593 198.39 15640 199 56890 199.66 11260 201.12 12490000 203.1 2277000 204.31 1344 205.1 153200 206.99 98450 207.97 4801 209.04 530100 209.99 9308 211.08 90020 212.63 3272 213.16 36890 215.01 27890 217.12 1704000 219.1 4247000 220.2 13560 221.16 210800 222.08 41850 223.05 79740 225.14 45900 227.1 77780 227.98 10690 229.14 3507000 230.47 26810 231.3 98710 232.19 10340 233.15 16940 235.06 71040 236.08 11010 237.44 3985 240.64 19120 241.27 72060 242.09 11330 243.05 140100 244.19 1140 245.17 649100 246.21 6320 247.12 1517000 248.42 23770 249.16 594300 250.1 602 251.62 4863 252.16 981 252.69 660 253.39 28420 254.26 14020 255.08 50020 255.66 5849 257.13 116400 258.39 10520 261.02 84330 261.77 7614 263.06 199100 265.05 326500 267.08 270300 267.92 46510 268.59 9578 269.48 15620 270.1 6490 271.12 181000 271.79 8752 272.62 25580 273.2 126000 273.8 2356 274.9 51700 275.75 6736 276.77 52470 279.02 245500 281.11 30370 283.11 16600000 285.06 195300 285.6 16350 287.14 241800 288.65 2941 289.24 68550 290.61 4124 291.11 56350 293.11 358200 294.1 20450 296.07 953 296.63 4188 297.13 85510 297.64 2137 299.11 386200 301.11 2514000 303.48 2801 306.96 251600 307.97 11450 309.06 343000 310.75 1414 313.04 5490 317.12 296900 319.1 73130 321.02 41230 322.02 1508 325.08 357200 325.65 7991 327.09 21260000 329.58 2866 331.25 16830 331.81 551 333.05 31260 335.09 9258 340.72 1730 341.43 2919 343.06 365400 345.09 40170000 347.05 9405 359.13 39720 361.08 1767000 363.1 135200000 END IONS BEGIN IONS SPECTRUMID=204 NAME=8-iso-PGF3alpha (LMFA03110007) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2000 COLLISION_ENERGY=18 RTINSECONDS=1.54 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=206 52.79 1408 54.85 13830 57.02 111500 57.87 2366 59.04 735400 61.33 225 65.09 90690 67.09 294200 69.07 511900 71.04 1668000 72.24 2069 72.86 5568 76.69 1904 78.76 21330 79.45 39220 80.02 5446 81.09 234600 82 12070 83.04 1429000 85.06 860200 87.11 37400 91.04 151800 93.06 573700 95.05 961100 97.07 1850000 99.04 146300 100.02 641 100.95 4790 101.46 1903 102.56 3337 103.09 27230 105.09 254600 105.91 20110 107.09 549700 108.02 26330 109.15 837200 109.98 125600 111.1 5938000 113.11 611100 114.09 10930 115.12 505900 117.14 83390 119.1 2207000 120.51 58870 121.17 668900 122.05 8798 123.1 1035000 124.03 23210 125.13 846000 126.11 4857 127.08 251700 128.16 25850 128.96 129600 129.79 25730 130.41 3183 131.17 205700 132.15 30350 133.16 241600 134.05 24610 135.12 1210000 136.17 37330 137.16 1651000 138.04 950 139.14 561200 141.08 233900 142.22 15810 143.13 118500 144.16 8885 145.14 1179000 146.14 43060 147.17 1570000 148.24 35170 149.11 716200 150.19 182300 151.14 282100 153.14 272400 154.71 2363 155.21 102200 155.92 4663 157.09 663000 158.06 42150 159.15 480700 160.06 115500 161.19 498300 162.1 61200 163.11 2283000 165.12 4973000 166.22 9829 167.02 112500 167.89 169300 169.05 1226000 170.08 3645 171.08 16140000 173.11 8082000 175.11 3171000 176.13 28920 177.09 725300 177.96 12120 179.05 903600 179.92 18800 181.1 3527000 183.08 2207000 184.22 179000 185.15 197300 186.19 133800 186.89 62610 187.63 267200 189.11 1275000 189.93 9287 191.09 15290000 193.09 16910000 195.1 572900 196.24 9007 197.09 1037000 198.03 8316 199.1 3569000 200.08 10680 201.12 2635000 202.25 52870 203.14 693000 204.34 71280 205.17 232600 206 14270 207.1 1155000 209.08 12470000 210.12 3410 210.64 27550 211.24 199500 212.01 13150 212.99 72480 213.97 34580 215.18 1751000 217.12 11430000 219.08 15440000 220.16 10920 221.09 2955000 222.07 1562 222.71 11310 223.33 63420 224.37 30340 225.11 243400 227.15 3543000 228.21 87450 229.17 192500 230.08 149300 230.67 32670 231.26 69550 233.2 397300 234.09 11450 235.11 11170000 236.27 1198 236.95 222400 238.11 4856000 239.31 27950 240.67 8416 241.23 86050 242.01 67700 243.14 970200 245.13 25320000 246.34 121400 248.08 2200 249.64 2670 250.78 17750 251.32 52950 253.14 17990000 254.42 67650 255.22 26240 256.19 14250 256.86 10970 257.91 9334 259.06 394600 259.8 10210 261.12 3946000 263.12 1958000 264.08 1375000 265.27 11000 268.65 5603 269.17 244300 271.12 15760000 272.46 8810 273.01 58830 273.54 1140 274.67 1630 275.25 15070 277.09 221500 279.09 3198000 280.99 65110 281.85 20740 285.14 25600 287.11 1104000 289.08 14370000 290.48 6044 295.05 59940 295.57 1371 297.07 9572000 298.62 1641 303.04 44040 305.06 281900 307.08 43230000 313.17 139500 315.08 5523000 333.07 11540000 339.41 526 348.82 707 349.49 5813 351.11 303700000 END IONS BEGIN IONS SPECTRUMID=209 NAME=15-epi-lipoxin A4 (LMFA03040010) SMILES=C(=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O)\C=C/C=C/[C@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2000 COLLISION_ENERGY=18 RTINSECONDS=3.64 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=179 53.19 7322 57.07 44230 57.99 3764 58.99 703600 60.31 4960 61.28 9625 65.21 33390 67.14 29590 68.55 9595 69.12 249600 71.04 238500 72.24 591 73 57160 77.02 1281 78.87 24270 79.89 38550 81.08 225300 83.07 519300 85 95710 85.56 3162 86.49 1579 87.15 61650 91.05 164300 92.15 418 93 171500 94.02 4876 95.08 613700 96.24 10810 97.02 368600 97.96 18750 99.06 1663000 101.05 137000 104.97 43290 105.95 250200 107.02 285200 107.88 4793 109.18 187500 110.02 6180 111.08 32190 113.12 928600 115.07 17360000 117.1 725300 117.96 6262 119.13 220300 120.2 68320 121.14 217000 123.08 169400 124.14 49830 125.17 191200 126.13 33960 127.01 162300 128.33 9976 129.14 59800 131.03 90280 131.65 566 132.18 8514 133.1 622700 134.08 13090 135.12 4653000 137.02 57850 138.31 576 139.13 729500 141.15 20250 142.02 393 142.56 11310 143.1 596300 144.09 1242000 145.13 304800 146.19 10190 146.99 122700 147.78 39170 148.59 13620 149.18 269600 150.21 14660 151.26 142300 151.97 37440 153.15 43650 154.9 68730 156.25 2321 157.03 104000 158.21 6053 159.04 44920 159.96 52100 161.11 350200 162.11 1664 163.13 601400 165.13 755700 166.34 38700 167.12 54870 169.1 446200 170.02 12750 171.01 161000 172.21 2529 173.04 192600 173.92 2856 175.05 623400 176.17 4951 177.16 111400 177.71 1583 179.15 237300 180.99 38430 181.51 14490 182.3 530 183.06 73750 183.92 8689 185.91 11350 187.06 64340 187.71 6166 189.12 1839000 190.1 2467 190.63 5870 191.17 220800 192.04 2843 193.03 407400 195.15 38880 196.23 17230 199.12 642200 200.01 6419 201.04 98770 201.55 7127 202.1 8186 204.66 4840 205.21 67420 207.06 278700 207.74 1834 211.24 9052 212.86 20520 215.17 189600 217.14 8587000 218.29 5888 219.07 284600 227.93 3142 228.6 1966 229.29 54680 230.34 9316 230.9 3019 233.1 406200 235.14 4432000 237.25 20810 238.31 1517 238.97 24140 242.56 1549 243.13 58770 245.44 446 248.03 11920 251.05 265600 253.17 138000 255.04 10470 255.92 1371 258.07 2900 261.1 97670 261.92 204 264.88 6866 265.61 36650 266.28 58090 271.13 1473000 276.68 3137 277.44 934 279.1 44080 280.53 221 282.48 2856 284.89 1430 289.14 958700 296.47 2067 297 58740 298.42 1245 302.92 11900 306.42 6210 307.16 492000 310.62 5427 315.09 380500 317.77 2207 318.94 346 319.75 5588 322.66 4326 323.25 3890 332.1 2907 333.09 257400 351.13 1619000 END IONS BEGIN IONS SPECTRUMID=210 NAME=17-oxo-DPA (LMFA04000109) SMILES=C(CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11,13,15-16,19H,2,4,9-10,12,14,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,15-3-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2000 COLLISION_ENERGY=22 RTINSECONDS=10.2 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=234 52.98 14980 54.24 4606 55 134200 55.85 592 57.04 3774000 57.96 19050 59.01 6357000 59.89 427 63.71 662 64.52 3802 65.13 439600 67.06 2339000 69.07 1121000 70.03 989 71.04 1039000 72.27 7347 73.06 15870 76.99 46170 78.95 140700 80.01 749800 81.04 1987000 82.06 1470 83.05 7034000 84.27 1260 85 221600 86.25 15460 87.1 119900 88.87 4513 91 1074000 93.04 6824000 94.02 22520 95.04 10390000 97.06 2345000 98.09 2186 99.04 230400 101.08 78390 102.08 16230 103.11 86670 104.05 102700 105.02 1297000 105.94 1909000 107.08 5178000 108.07 50930 109.07 11180000 111.1 114100000 113.12 3835000 114.17 22150 115.01 252800 115.93 4394 117.09 820400 118.04 13560 119.13 2838000 120.06 663600 121.12 7190000 122.1 28210 123.11 3813000 125.09 766200 126.05 42460 127.11 548100 128.17 5537 129.03 157300 129.97 166100 131.1 2269000 132.06 221100 133.15 5839000 134.1 1460000 135.12 7999000 137.14 55940000 138.19 1663 139.15 1390000 140.15 38350 141.13 768100 142.04 6874 143.08 1400000 144.02 104700 145.09 2824000 146 357800 147.11 4405000 148.07 108400 149.13 29850000 151.12 19020000 152.2 23780 153.11 1177000 154.09 59180 155.11 1674000 156.08 86500 157.08 945400 158.06 305100 159.09 3267000 160.03 103100 161.1 7143000 162.06 145200 163.09 31360000 165.12 2149000 167.08 4018000 168.12 21900 169.09 3226000 170.13 12830 171.08 1263000 172.03 2595000 173.05 3526000 173.99 2455000 175.1 13740000 177.08 13440000 178.19 658 179.07 1817000 180.07 14530 181.07 5228000 182.12 9998 183.07 1546000 184.13 63570 185.09 1406000 185.99 357400 187.1 11740000 188.23 25760 189.1 4455000 191.07 5237000 193.08 6065000 194.1 5196 195.09 3655000 196.12 1933 197.03 449700 197.92 314600 199.1 1483000 199.98 480700 201.1 3374000 202.06 494300 203.14 33070000 205.09 3406000 207.1 4908000 209.09 1513000 211.1 1397000 212.11 33460 213.14 1252000 214.11 170900 215.06 973700 216.09 86230 217.1 2212000 219.11 7395000 220.25 1863 221.12 3203000 222.11 1197 223.11 498400 224.1 7547 225.08 177000 225.96 66680 227.11 2177000 228.08 78360 229.14 11360000 231.11 15730000 233.11 942100 235.11 1170000 236.19 8657 237.14 278700 237.8 2920 238.49 6219 239.23 132100 239.8 21680 240.55 61520 241.21 672500 242.11 268700 243.1 771500 243.98 18200 245.13 5991000 247.12 72530000 249.14 4377000 251.14 182600 251.98 14720 253.11 268900 253.95 44200 255.1 6335000 256.16 30860 257.1 1663000 258.31 30000 259.05 70810 259.61 3789 261.08 174400 262.42 3110 263.08 148100 264.08 19230 265.1 2888000 266.39 22440 267.13 114700 268.01 109000 269.06 1156000 270.05 144700 271.1 2311000 272.05 4830 273.05 998500 274.06 14980 275.04 443500 276.07 6681 276.99 50900 277.78 14230 278.58 9753 279.17 111700 281.13 2373000 283.1 1585000 284.2 78400 284.95 134100 285.75 42790 286.25 4796 287.03 171800 288.02 49490 289.03 248200 291.04 14670 291.77 293 292.35 7580 293.79 3794 295.1 128300 295.95 67250 297.08 3262000 299.11 20120000 301.09 1933000 302.43 1626 304.58 2567 305.09 69570 307.06 1371000 308.81 75510 309.58 98550 310.33 20210 311.37 1240 313.08 77270 313.81 16350 315.13 513700 319.09 1839 321.05 688 323.09 385300 325.09 24330000 327.1 646000 336.02 1317 339.33 2293 341.08 773600 343.12 25170000 END IONS BEGIN IONS SPECTRUMID=211 NAME=17-oxo-DPE (DPA n6) (LMFA04000119) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h5-8,11-14,16,19H,2-4,9-10,15,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2000 COLLISION_ENERGY=18 RTINSECONDS=10.48 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=223 51.39 6763 52.57 3289 53.29 10440 54.45 7549 55.1 171500 55.93 5450 57.03 15240000 57.94 2930 59.02 3644000 60.02 3207 61.37 2280 63.28 2587 64 301 65.09 890100 67.09 2190000 68.17 643 69.05 271100 71.03 796000 73.01 35050 77.02 56580 77.93 4006 79.12 628900 80.05 71150 81.08 1982000 83.05 1311000 84.04 1329 85.05 5131000 87.01 41100 89.47 1965 91.04 5066000 93.06 14630000 94.05 14880 95.07 1445000 97.04 15350000 99.06 1015000 101.01 82770 101.79 37420 102.35 14860 102.98 49550 103.92 150800 105.07 5104000 106.03 56090 107.09 8603000 108.15 21580 109.07 1008000 111.08 1678000 113.12 423300000 115.08 1901000 116.19 215 117.11 3440000 118.04 7483 119.11 34150000 120.1 110400 121.14 7449000 122.15 5030 123.1 683000 125.14 1465000 126.2 17130 127.12 1698000 128.2 27890 129.11 622900 129.97 219100 131.13 3054000 132.01 12750 133.14 59720000 134.14 23020 135.15 2256000 136.14 22640 137.13 2517000 139.14 115100000 141.16 831700 142.08 12260 143.11 1320000 144.1 80140 145.08 2029000 146.05 36180 147.14 26970000 149.12 4121000 150.06 2505 151.13 12140000 152.14 11810 153.15 14520000 155.1 736100 156.12 40260 157.13 1438000 158.07 72830 159.12 7100000 160.1 20610 161.13 2804000 162.09 52400 163.1 10100000 165.12 87650000 167.08 4022000 168.18 809 169.08 533500 170.03 17600 171.07 823400 171.84 89300 173.1 77190000 174.24 78870 175.02 1465000 176.03 2476000 177.06 9145000 178.09 92360 179.09 15690000 180.21 14020 181.14 1337000 182.26 9356 183.14 371000 185.08 18210000 186.18 14100 187.08 1341000 187.98 119500 189.08 6934000 191.1 55620000 193.11 8068000 195.15 1073000 197.06 216300 199.09 3600000 200.16 106600 201.12 32780000 202.25 661600 203.07 6911000 204.12 5928000 205.07 6169000 207.12 2232000 208.15 1070 209.11 961400 210.21 10720 211.11 1410000 212.06 12310 213.11 928000 214.11 65410 215.12 1238000 216.04 137100 217.11 10530000 218.21 28980 219.15 1220000 221.13 1850000 223.16 41830 224.39 42900 225.15 424400 226.03 27350 227.13 5272000 228.05 260700 229.1 14640000 230.2 3147000 231.17 2204000 232.2 11310 233.15 491500 234.63 4446 235.14 103000 235.96 52820 237.15 20980 238.31 7143 239.97 31690 241.09 686200 242.06 465300 243.1 2075000 244.02 175000 245.12 48440000 247.09 446200 248.69 90 249.25 35080 250.11 107 251.15 91870 252.12 10750 253.12 357200 254.14 42870 255.11 465700 256.04 121200 257.11 1822000 258.25 94060 259 31770 260.52 1488 261.86 429 264.03 4867 265.1 3606000 266.2 2333 267.02 9231 267.93 47280 269.11 325800 269.97 177900 271.12 2798000 272.3 35500 273.12 51850 273.93 4044 275.18 38000 276.08 3636 277.04 45210 277.58 2165 279.16 169100 279.73 1437 281.13 5624000 283.13 1692000 284.22 66630 285.2 6954 285.99 30230 287.02 43200 288 45420 289.13 102900 294.75 4059 295.52 32520 296.1 4246 297.12 2645000 299.12 131900000 301.12 934800 307.1 921600 308.88 8014 309.81 11080 310.58 864 311.19 10290 312.88 7411 313.94 6934 315.08 177100 315.74 1105 321.31 2117 323.53 2434 325.1 14530000 326.69 4131 327.21 90790 341.1 214600 343.11 54580000 END IONS BEGIN IONS SPECTRUMID=237 NAME=11-OH-trans-12(13)-EpOME (LMFA02000468) SMILES=C(CCCCCCC/C=C\C(O)C1OC1CCCCC)(=O)O FORMULA=C18H32O4 INCHI=InChI=1S/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)/b12-10- ADDUCT=[M-H]- PEPMASS=311.2000 COLLISION_ENERGY=22 RTINSECONDS=6.13 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=175 51.04 1394 52.4 252 52.91 18040 54.82 58530 56.93 1595000 57.89 775400 58.81 1830000 60.61 7433 62.11 1591 64.77 19880 66.91 53010 68.91 764500 69.83 6047 70.88 339800 71.97 2408 72.89 138900 76.47 427 76.99 10350 78.64 6305 79.75 214600 80.76 416300 81.87 10270 82.89 2632000 83.98 178200 84.83 414400 85.91 2296 87.04 70 90.8 20480 91.35 298 92.88 189500 94.89 600600 96.89 1521000 98.92 8487000 100.93 455100 102.57 1743 103.46 155 104.02 3161 104.94 44480 105.84 45660 106.82 136200 107.67 17440 108.96 607700 110.96 2592000 112.99 9914000 114.49 12820 115.02 140700 116.91 40 117.75 1830 119.01 74630 119.63 4360 120.2 289 121.04 271600 121.94 5786 123.02 1756000 125 676500 126.99 2994000 129 10950000 131.46 2697 132.04 1223 132.98 157800 133.92 6278 134.94 364900 136.04 2080 137 768500 138.98 1900000 141 1995000 142.4 9220 142.97 52870 144.03 2128 145 124900 146.54 20950 147.08 157700 147.82 14940 149 1448000 150.98 4932000 153 4675000 155.01 2408000 156.95 64600 157.54 2624 159.05 88760 161 259500 162.98 2505000 164.98 1704000 166.98 5226000 168.99 15930000 170.9 80250 171.44 8986 172.93 124900 174.97 730700 177.03 1968000 178.96 1106000 180.97 16960000 182.98 12700000 185.04 114700 185.76 3506 187.59 1452 188.56 5182 189.09 51610 191.01 847300 192.98 5409000 195.01 1324000 196.98 35280000 198.99 18140000 200.24 2044 200.96 29550 201.64 843 202.99 100400 204.21 14070 205.08 100900 206.5 14200 207.89 1762 209 604700 211.01 41380000 212.51 13100 213.06 302700 214.8 1859 215.53 4802 216.78 8245 217.81 34310 219.02 74970 220.39 17650 221.11 79470 222.04 9637 223.69 7411 225.04 83160 225.86 8252 227.01 1303000 228.14 1507 228.97 55780 231.1 1047000 232.9 84730 233.53 7092 235.18 25500 237.06 134400 238.97 73620 239.68 9994 240.35 2727 241.01 13600 241.83 21820 243.09 1970 243.63 1276 244.89 24610 245.46 3371 247.06 598600 249.05 2074000 250.27 15000 252.87 9995 254.08 3894 254.73 10990 255.36 22170 257.01 338100 259.06 13170 261.25 2713 262.03 409 262.84 65590 263.41 12930 265.02 3632000 266.45 3284 267.07 68990 268.08 2397 269.04 4624 272.98 95990 274.99 4498000 276.85 1225 279.3 1294 281.01 234900 282.97 68950 287.99 298 289.17 5018 290.98 529400 293 26420000 298.74 1459 308.96 113400 309.49 7242 311 11620000 END IONS BEGIN IONS SPECTRUMID=2 NAME=Maresin 2 (LMFA04050004) SMILES=C(CC/C=C\C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2000 COLLISION_ENERGY=18 RTINSECONDS=6.91 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=168 55.18 12670 56.59 4906 57.22 16420 57.92 45140 58.99 164600 61.17 6309 64.99 7687 67.14 64620 69.07 237200 71.07 86680 73.05 184900 77.02 9795 78.97 7094 81.21 45400 82.22 8169 83.03 149000 84.35 1986 85.11 28110 86.93 1666 90.64 22100 91.36 20950 93.08 274500 94.38 1415 95.08 239900 97.04 52310 98.15 12280 99.03 54800 101.03 5429 104.1 1162 105.08 92040 106.04 14890 107.07 206000 107.84 9585 108.47 10620 109.04 112900 110.66 8665 111.17 18960 112.1 3876 113.14 25280 115.17 17030 117.22 28680 119.13 191100 119.95 8336 121.17 728100 122.27 10950 123.08 126600 124.68 4278 125.23 13680 126.7 5537 127.28 11100 129.07 28650 130.91 85040 131.52 12060 132.13 3222 133.15 444600 134.14 837600 135.29 122200 137 16090 139.05 94340 139.58 2835 141.1 19250 143.12 51970 144.32 3296 147.15 2385000 149.12 694300 150.23 18310 151.16 296700 153.32 5630 154.78 3079 155.31 2713 156.24 2828 156.97 42020 157.51 3136 159.14 1902000 160.2 878600 161.37 78710 162.13 17840 164.11 5317 165.1 73460 166 12830 167.08 847700 169.02 50960 169.93 3313 170.95 86710 171.86 8344 173.04 1043000 175.11 94970 175.65 978 177.09 2579000 181.04 41050 181.83 1682 182.98 639 183.9 33270 185.11 125400 186.05 10390 187.09 591400 188.15 653500 189.14 83600 191.09 565200 193.13 298700 197.4 1839 198.32 4319 198.98 790 202.17 3724 203.12 889100 204.36 45440 205.06 53970 207.04 21720 211.65 1389 212.72 7627 213.27 39230 214.23 3374 216.18 59850 219.09 93570 221.09 1252000 223.43 14160 225.21 3886 227.03 3997 227.75 5166 228.56 10510 229.27 11950 229.89 4176 230.88 12180 232.09 2813000 236.15 7895 237.8 8619 240.2 5820 241.01 18520 241.94 11590 242.64 2735 243.18 40020 246.21 1657 247.01 3303 248.62 7277 249.16 242000 250.24 7628 251.61 2193 253.1 8089 254.32 3657 269.14 8447 271.95 11110 277.21 1487 279.12 652600 281.5 4270 287.52 2401 289.96 4632 293.63 2860 296.04 1226 297.13 303600 299.54 9837 302.63 7470 304.9 4226 305.52 1685 310.51 6513 312.67 2192 313.2 17450 314.97 1184 315.76 3324 316.93 9746 322.74 3364 323.3 60480 329.82 8204 330.95 15110 340.71 21400 341.25 114100 345.52 9856 357 735 359.07 290500 END IONS BEGIN IONS SPECTRUMID=3 NAME=(+/-)11,12-EpETrE-d11 (LMFA03080025) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C1OC1C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H21D11O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=330.2000 COLLISION_ENERGY=18 RTINSECONDS=10.92 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=219 55.08 1646 57.09 28460 57.89 43660 58.94 464900 60.21 3680 64.88 3283 67.05 18340 68.54 8453 69.06 157900 70.96 69530 71.61 1093 72.97 9286 74.14 10840 76.98 1814 77.56 400 79.72 1696 81.08 114100 81.84 1901 82.5 4452 83.04 112100 84.27 21070 85.13 10750 86.73 5624 88.12 222 91.1 63330 93.06 52210 94.07 6265 94.95 25980 95.85 4420 96.93 42630 97.64 6018 98.66 3376 99.34 620 100.71 265 101.29 1092 102.12 1859 103.08 1375 103.79 405 105.07 50650 105.95 2101 107.02 389600 107.86 6998 108.37 79270 109.18 54530 109.98 7012 110.88 28410 112.02 4151 112.97 5915 113.74 5194 114.48 11450 115.31 6177 116.05 4629 117.08 93700 118.07 14750 119.06 60500 119.79 5851 120.37 12890 121.08 75540 122.04 16190 123.12 77910 124.02 7422 124.9 42570 125.52 6987 127.17 12940 129.27 10400 130.02 1640 130.98 53350 132.13 7922 132.64 494 133.32 44660 134.06 10910 135.08 801500 136.75 18860 138.1 9440 138.88 23430 141.42 11540 142.03 3529 142.97 19430 144.01 8927 145.03 153800 145.9 4490 146.52 3109 147.03 44250 147.66 57510 149.06 1977000 150.29 408500 151.18 10500 151.92 20650 153.15 129200 153.99 9261 155.17 15020 156.16 6652 157.09 11730 157.71 2438 158.36 17930 159.19 44750 159.98 31660 161.07 209600 161.96 66490 163.04 1199000 164.19 560600 165.23 50120 165.93 49250 167.06 9061000 168.36 44000 169.27 5525 170.1 2031 170.89 19930 171.72 284 172.39 9583 173.35 19140 174.07 139100 175.18 3621 176.12 46780 177 191100 177.78 50940 179.03 2965000 180.24 542700 181.2 111700 183.91 1230 184.7 7255 185.27 2721 186.15 16290 187.15 12070 188.13 62500 189.04 96780 190.07 112500 191.16 12070 192.13 79170 193.07 902 195.11 182000 196.36 6340 197 3529 197.62 2879 200.18 59450 202.25 47220 203.41 14800 204.11 70630 204.85 9123 205.54 3324 206.9 96490 208.04 792800 209.11 16440 209.87 8624 211.12 9652 212.03 14140 212.89 92470 214.11 657200 215.68 2598 216.34 12710 217.16 480 218.15 25080 219.82 4177 221.82 1288 223.13 2890 224.15 1912 226.15 50330 226.81 2429 227.57 3123 228.19 30310 228.8 650 229.51 17150 230.25 29240 231.3 4687 232.22 35240 232.87 8776 233.42 2355 234.03 12460 237.7 2054 238.49 372 239.26 4368 240.19 117700 242.2 15820 242.73 4821 244.09 3554 248.17 15340 248.81 1537 249.85 11120 250.59 2538 252.55 2178 256.17 4142 257.04 1939 258.02 11420 258.62 5995 259.95 20940 260.6 11550 263.11 2056 266.04 23780 266.92 15590 268.19 2349000 269.56 317 271.93 2000 273.26 3704 273.94 23910 274.62 1583 275.9 19420 276.71 891 282.81 24440 283.79 4087 284.44 13690 286.14 611700 288.19 1270 289.6 2865 290.17 11050 292.18 1138 293.07 7960 294.26 85150 299.37 1738 300.62 5862 302.17 263600 303.12 10280 308.36 1217 308.94 664 310.01 14660 310.6 4912 311.16 22230 312.12 1098000 328.19 10930 330.18 2531000 END IONS BEGIN IONS SPECTRUMID=4 NAME=(+/-)11,12-DiHETrE-d11 (LMFA03050033) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C(O)C(O)C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H23D11O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=348.2000 COLLISION_ENERGY=18 RTINSECONDS=7.5 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=201 54.53 4254 55.55 3056 56.74 31960 58.01 1337000 59.08 265600 60.32 17440 61.55 6780 64.96 452 67.03 36160 69.02 85450 71.05 158000 73.04 1954000 74.19 151200 79.18 3982 79.99 29540 80.93 88690 81.43 2100 82.09 1542 82.66 25590 83.21 71840 83.99 19470 85.09 191800 85.93 9241 87.08 43210 90.94 26260 92.99 76330 93.86 4015 95.01 344500 96.21 1836 96.99 329700 98.21 21990 98.95 30550 100.67 6304 103.9 2451 105.05 18950 106.06 14150 107.08 563300 108.17 10820 109.08 309600 109.92 24100 110.77 78900 111.46 17300 112.09 1624 113.06 50220 114.21 8790 114.74 2056 117.18 52570 118.15 3143 119.1 13930 120.19 8386 121.08 100800 122.1 18150 123.09 219500 124.18 35760 125.09 621900 126.24 4961 127.19 77930 128.89 4807 130.68 556 131.28 51390 131.84 303 132.74 8261 133.32 43550 134.23 13230 135.15 712000 136.62 24750 137.45 5230 138.23 26950 139.1 93440 139.83 2145 141.06 45980 141.99 16280 142.6 7233 143.68 8874 145.16 484200 146.57 18550 147.28 54790 148.05 18450 149.09 1983000 150.26 262600 151.15 326600 152.11 381900 153.15 472300 154.22 6940 155.29 3806 158.25 23530 159.15 77960 159.65 2709 160.26 102700 161.11 739400 162.05 425300 163.07 5139000 164.32 319800 165.17 30710 165.84 59320 167.09 66020000 168.25 667300 169.17 623300 170.17 21620 170.76 876 172.02 1879 172.63 6783 173.34 10520 174.24 36010 175.95 45000 176.53 2997 177.11 111000 177.85 34910 179.03 3758000 180.17 15530000 181.27 446700 182.22 21740 183.11 4828 186.17 3672 186.8 3283 187.43 3348 187.96 22910 188.75 92720 189.52 261000 191.24 27400 192.14 74320 192.75 16390 194.04 17760 194.69 10290 195.25 62280 195.99 25010 197.08 7713000 198.26 66560 199.79 10140 202.23 44860 204.08 9446 204.92 8439 205.88 8963 207 827400 208.09 2538000 209.3 12990 211.36 11360 212.31 11950 213.22 30030 214.24 395800 215.25 4961 216.11 16420 216.74 10220 217.49 21570 218.28 38640 219.09 2470 220.42 4359 222.81 11930 225.1 667900 226.11 73950 227.28 9445 228.41 13690 229.5 20600 230.36 180000 231.13 3372 232.15 80170 232.65 4591 234.14 17450 237.51 3724 240.43 6624 242.52 9624 243.63 1354 246.19 17900 246.76 4306 248.04 9114 249.26 3477 249.99 4248 256.29 2803 259.14 3222 260.06 6649 266.08 12440 267.11 172500 268.21 2392000 272.41 2642 273.14 7604 273.72 10830 274.35 21600 275.89 294 282.65 4654 284.05 79940 284.84 7009 286.23 1528000 293.1 6027 294.37 38900 300.08 8392 301.16 7806 302.28 214200 303.87 18060 304.47 22250 305.73 2077 309.74 13000 310.9 65690 312.17 1959000 316.04 4399 320.25 14450 327.82 22180 328.72 10700 330.2 7295000 333.69 439 346.44 28810 348.2 52270000 END IONS BEGIN IONS SPECTRUMID=5 NAME=(+/-)14,15-DiHETrE-d11 (LMFA03050034) SMILES=C(/C=C\C/C=C\CCCC(=O)O)/C=C\CC(O)C(O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H23D11O4 INCHI=InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-/i1D3,2D2,3D2,12D2,15D2 ADDUCT=[M-H]- PEPMASS=348.2000 COLLISION_ENERGY=18 RTINSECONDS=7.04 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=233 55.32 7305 56.31 1990 56.84 16520 58.04 278400 59.04 497900 60.09 78780 61.75 1660 64.86 402 67.03 55680 68.34 1461 69.06 18220 71.02 107300 71.69 471 72.28 795 73.05 94340 76.19 4938 76.73 3472 79.74 4836 81.05 107700 81.84 3332 83.05 363000 84.1 12020 85.13 172700 86.1 550 86.95 39180 90.87 12510 91.94 1619 92.99 136200 94.08 8421 95.03 140500 96.17 33410 97.1 126200 98.08 21040 99.01 71880 100.5 7479 101.12 39190 101.88 4388 102.97 3956 103.64 2221 104.33 1184 105.02 15600 106.06 91550 107.06 195700 107.98 40270 109.14 4367000 110.33 25890 111 54710 112.16 263400 113.38 4460 114.04 947 115.23 12200 116.27 3925 117.16 53090 118.29 5140 119.09 19620 120.17 96610 121.16 767200 122.21 238500 122.83 62250 123.39 546900 124.24 579900 125.32 51300 126.25 18250 127.24 13860 127.87 4314 129.79 1671 130.75 3952 133.12 211400 134.15 15980 135.19 324000 136.1 11310 137.18 1021000 138.25 68370 138.99 402100 140.2 16960000 141.29 758 141.82 1796 143.11 17660 144.2 3932 146.37 1929 147.17 209200 148.17 76360 149.15 107200 150.04 236300 151.04 94340 152.07 36200 153.09 240200 154.19 1326000 155.36 10570 156.12 6603 157.4 5631 159.23 160400 160.04 12510 160.55 1731 161.12 106300 161.93 82900 163.13 7559000 164.31 144100 164.98 47500 165.49 1178 166.07 101000 167.17 61070 168.2 94030 169.17 14580 169.73 1675 171.2 29760 172.05 24180 172.58 4076 173.26 35040 174.1 56460 175.09 3214000 176.5 193100 177.35 122400 178.33 45210 179.19 47050 180.05 23130 181.14 180000 182.04 24110 182.98 135700 183.55 3655 184.18 10150 185.09 17230 186.06 22690 187.16 124900 188 45510 189.08 1219000 190.16 58110 191.11 224400 191.99 50340 193.03 774400 193.81 67960 194.59 43210 195.44 17950 196.31 5779 197.51 3826 198.28 789 199.4 9999 200.21 14380 201.13 131200 202.16 34710 203.03 99280 204.05 21340 205.11 1041000 205.87 42140 207.1 68070000 208.3 543400 209.14 722200 210.4 26140 211.18 18000 212.09 6782 213.24 58250 214.23 704600 215.59 3861 216.57 2840 217.12 17880 219.09 4307000 220.19 136900 221.17 11660 222.01 176500 222.86 6995 223.44 32500 225.36 1364 226.28 11190 226.96 4352 229.4 19440 230.33 5923 231.22 14590 232.17 33120 233 6497 233.61 16720 234.36 12380 235.37 3340 237.12 4726000 238.23 68470 239.28 3205 240.12 33190 241.19 9263 244.19 3782 246.94 1110 247.99 54720 248.53 2868 249.6 2631 250.69 5177 252.05 15580 254.07 2493 255.11 9653 255.96 27800 256.66 3443 257.88 4516 259.98 526 265.37 38140 266.11 14620 267.05 198900 268.22 5584000 272.27 5595 272.84 2995 273.39 17030 274.15 49390 276.13 34380 282.02 3169 283.4 30040 284.19 123500 285.16 39270 286.22 831100 286.9 3023 290.45 1184 292.34 16220 293.19 14320 294.15 100100 294.95 1222 300.04 21270 301.13 18750 302.2 438200 304.25 144900 304.84 6696 307.94 6684 310.05 10430 310.98 99750 312.16 4594000 317.87 6570 320.29 2641 320.85 3368 325.16 6875 327.09 5826 327.62 1064 328.12 135900 328.95 9310 330.18 9484000 343.96 17850 345.04 5387 346.15 456700 346.88 1785 348.2 55760000 END IONS BEGIN IONS SPECTRUMID=748 NAME=13-Oxo-ODE (LMFA02000016) SMILES=C(CCCCCCC/C=C\C=C\C(=O)CCCCC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.11 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=14 113.3885 47143 166.8474 70000 178.9704 84762 193.4 25238 195.0828 56667 233.1385 36190 244.9543 46190 249.1449 249520 252.9861 164760 264.85 89048 272.9248 302380 275 33810 275.2269 58095 293.117 6210500 END IONS BEGIN IONS SPECTRUMID=367 NAME=LTB4-d4 (LMFA03020030) SMILES=C(/[2H])(=C(/[2H])\CCCCC)\C[C@@H](O)/C=C/C=C/C(/[2H])=C(/[2H])\[C@@H](O)CCCC(O)=O FORMULA=C20H28D4O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1/i6D,9D,11D,15D ADDUCT=[M-H]- PEPMASS=339.0000 COLLISION_ENERGY=-23 RTINSECONDS=2.85 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=770 56.52 18041.9043 58.56 18041.9043 58.68 6013.9683 70.68 12027.9365 70.8 6013.9683 71.88 12027.9365 72.6 6013.9683 79.56 18041.9043 80.76 6013.9683 81.84 12027.9365 82.08 6013.9683 82.56 12027.9365 82.8 12027.9365 84.72 6013.9683 88.56 12027.9365 92.76 6013.9683 96.72 6013.9683 99.24 12027.9365 105.84 6013.9683 106.44 6013.9683 106.8 18041.9043 107.04 24055.873 107.16 6013.9683 107.28 6013.9683 107.76 24055.873 107.88 6013.9683 108 6013.9683 108.36 18041.9043 108.72 6013.9683 108.84 18041.9043 108.96 24055.873 109.08 6013.9683 109.2 12027.9365 109.44 36083.8086 109.56 36083.8086 109.68 6013.9683 109.8 30069.8418 109.92 12027.9365 110.04 6013.9683 110.28 24055.873 110.4 6013.9683 110.52 6013.9683 110.64 6013.9683 110.76 24055.873 110.88 6013.9683 111 42097.7773 111.12 36083.8086 111.24 18041.9043 111.36 24055.873 111.6 18041.9043 111.72 12027.9365 111.84 24055.873 111.96 12027.9365 112.08 12027.9365 112.2 30069.8418 112.68 6013.9683 112.8 6013.9683 112.92 36083.8086 113.16 6013.9683 113.28 12027.9365 113.88 18041.9043 114.24 6013.9683 114.36 6013.9683 114.6 12027.9365 114.72 18041.9043 114.96 12027.9365 115.2 12027.9365 115.92 12027.9365 116.28 12027.9365 116.88 6013.9683 117 6013.9683 117.12 6013.9683 118.44 12027.9365 118.92 6013.9683 120.84 30069.8418 121.08 6013.9683 121.2 6013.9683 121.44 6013.9683 121.56 12027.9365 122.16 6013.9683 122.28 6013.9683 122.64 6013.9683 122.76 18041.9043 122.88 36083.8086 123 30069.8418 123.12 18041.9043 123.24 36083.8086 123.48 12027.9365 123.6 18041.9043 123.72 6013.9683 123.84 42097.7773 123.96 30069.8418 124.08 48111.7461 124.2 6013.9683 124.32 12027.9365 124.44 24055.873 124.56 6013.9683 124.68 18041.9043 124.8 66153.6484 124.92 84195.5547 125.04 54125.7148 125.16 72167.6172 125.28 6013.9683 125.4 24055.873 125.64 6013.9683 125.88 6013.9683 126 18041.9043 126.12 6013.9683 126.72 18041.9043 126.84 12027.9365 126.96 6013.9683 127.08 6013.9683 127.2 6013.9683 127.32 6013.9683 127.56 6013.9683 127.92 12027.9365 128.16 6013.9683 128.28 12027.9365 128.76 24055.873 128.88 24055.873 129 18041.9043 129.12 30069.8418 129.24 18041.9043 129.48 12027.9365 129.72 36083.8086 129.84 30069.8418 129.96 48111.7461 130.08 12027.9365 130.2 12027.9365 130.32 12027.9365 130.44 12027.9365 130.68 18041.9043 130.8 12027.9365 131.04 6013.9683 131.28 6013.9683 132.96 18041.9043 133.8 6013.9683 134.04 12027.9365 134.4 6013.9683 134.88 24055.873 135 60139.6836 135.12 12027.9365 135.24 12027.9365 135.36 12027.9365 135.6 18041.9043 135.72 36083.8086 135.96 6013.9683 136.08 12027.9365 136.2 6013.9683 136.32 12027.9365 136.44 12027.9365 136.56 6013.9683 136.68 12027.9365 136.8 36083.8086 136.92 42097.7773 137.04 54125.7148 137.16 12027.9365 137.28 6013.9683 137.4 12027.9365 137.52 18041.9043 137.76 12027.9365 137.88 12027.9365 138.12 12027.9365 138.84 6013.9683 138.96 6013.9683 139.08 12027.9365 139.2 12027.9365 139.32 6013.9683 139.44 6013.9683 139.56 12027.9365 139.68 6013.9683 140.88 12027.9365 141.12 6013.9683 141.48 6013.9683 141.96 6013.9683 142.08 12027.9365 142.2 36083.8086 142.32 18041.9043 143.16 18041.9043 143.64 6013.9683 144.36 6013.9683 144.84 24055.873 145.08 6013.9683 145.2 6013.9683 145.44 12027.9365 145.92 6013.9683 146.76 24055.873 147 12027.9365 147.12 6013.9683 147.24 6013.9683 147.96 6013.9683 148.08 18041.9043 148.8 12027.9365 148.92 6013.9683 149.04 12027.9365 149.28 6013.9683 149.76 12027.9365 150 24055.873 150.24 12027.9365 150.84 6013.9683 150.96 12027.9365 151.08 24055.873 151.2 12027.9365 151.32 6013.9683 151.92 6013.9683 152.04 6013.9683 152.28 6013.9683 152.64 36083.8086 152.76 36083.8086 152.88 66153.6484 153 120279.3672 153.12 252586.6719 153.24 132307.2969 153.36 132307.2969 153.48 78181.5859 153.6 24055.873 153.72 12027.9365 153.84 18041.9043 153.96 12027.9365 154.08 42097.7773 154.2 24055.873 154.32 12027.9365 154.44 6013.9683 154.68 6013.9683 154.92 6013.9683 155.04 6013.9683 155.16 12027.9365 155.28 24055.873 155.4 6013.9683 155.52 30069.8418 155.64 12027.9365 155.76 6013.9683 156.24 18041.9043 156.72 12027.9365 156.84 6013.9683 157.2 12027.9365 157.32 30069.8418 157.44 6013.9683 158.64 12027.9365 159 12027.9365 159.24 12027.9365 159.36 12027.9365 159.48 6013.9683 159.84 6013.9683 159.96 18041.9043 160.2 6013.9683 160.44 36083.8086 160.8 6013.9683 160.92 12027.9365 161.16 30069.8418 161.28 6013.9683 161.76 12027.9365 161.88 24055.873 162 6013.9683 162.12 6013.9683 162.24 18041.9043 162.36 6013.9683 162.48 6013.9683 162.72 18041.9043 162.96 18041.9043 163.08 18041.9043 163.2 24055.873 163.32 18041.9043 163.44 24055.873 163.56 18041.9043 163.92 6013.9683 164.04 24055.873 164.16 18041.9043 164.28 6013.9683 164.76 12027.9365 164.88 12027.9365 165 6013.9683 165.12 24055.873 165.24 18041.9043 165.36 6013.9683 165.6 18041.9043 165.72 6013.9683 165.96 18041.9043 166.08 6013.9683 166.32 24055.873 166.56 6013.9683 166.8 12027.9365 166.92 24055.873 167.04 36083.8086 167.16 6013.9683 167.28 12027.9365 167.52 12027.9365 167.88 6013.9683 168 30069.8418 168.12 18041.9043 168.84 48111.7461 168.96 36083.8086 169.08 18041.9043 169.2 12027.9365 169.32 12027.9365 169.68 12027.9365 169.92 6013.9683 170.88 18041.9043 171 6013.9683 171.12 6013.9683 171.24 6013.9683 171.36 12027.9365 172.92 6013.9683 173.16 18041.9043 173.28 6013.9683 173.88 12027.9365 174.36 6013.9683 174.72 6013.9683 174.84 12027.9365 175.44 6013.9683 175.8 12027.9365 176.88 12027.9365 177 6013.9683 177.24 12027.9365 177.84 18041.9043 177.96 36083.8086 178.08 12027.9365 178.2 42097.7773 178.32 18041.9043 178.56 18041.9043 178.68 12027.9365 178.8 30069.8418 178.92 48111.7461 179.04 54125.7148 179.16 30069.8418 179.28 30069.8418 179.4 36083.8086 179.52 48111.7461 180 36083.8086 180.12 6013.9683 180.24 24055.873 180.84 12027.9365 181.08 24055.873 181.2 42097.7773 181.32 18041.9043 181.8 6013.9683 181.92 90209.5234 182.04 12027.9365 182.16 6013.9683 182.52 12027.9365 182.64 24055.873 182.76 42097.7773 182.88 36083.8086 183 72167.6172 183.12 36083.8086 183.24 42097.7773 183.36 12027.9365 183.48 24055.873 183.6 18041.9043 183.72 12027.9365 183.84 6013.9683 183.96 6013.9683 184.08 18041.9043 184.2 18041.9043 184.44 6013.9683 184.56 6013.9683 184.92 12027.9365 185.04 12027.9365 185.76 12027.9365 186.12 6013.9683 186.84 6013.9683 186.96 6013.9683 187.08 6013.9683 187.2 12027.9365 187.8 6013.9683 187.92 6013.9683 188.52 6013.9683 188.76 6013.9683 189.12 12027.9365 189.84 6013.9683 189.96 12027.9365 190.68 6013.9683 190.8 6013.9683 190.92 12027.9365 191.04 6013.9683 191.16 18041.9043 191.28 6013.9683 191.52 6013.9683 191.88 6013.9683 192.6 6013.9683 192.84 18041.9043 193.2 12027.9365 193.68 12027.9365 194.16 6013.9683 194.64 6013.9683 194.88 30069.8418 195 12027.9365 195.12 6013.9683 195.72 12027.9365 195.84 18041.9043 195.96 42097.7773 196.08 12027.9365 196.2 24055.873 196.44 24055.873 196.56 18041.9043 196.68 84195.5547 196.8 270628.5625 196.92 475103.5 197.04 691606.375 197.16 457061.5938 197.28 288670.4688 197.4 186433.0156 197.52 186433.0156 197.64 72167.6172 197.76 102237.4609 197.88 90209.5234 198 30069.8418 198.12 30069.8418 198.24 96223.4922 198.36 6013.9683 198.48 6013.9683 198.6 18041.9043 198.72 6013.9683 198.96 24055.873 199.2 6013.9683 199.32 36083.8086 199.56 24055.873 199.68 18041.9043 200.04 6013.9683 200.76 6013.9683 200.88 6013.9683 201 18041.9043 201.48 6013.9683 202.56 18041.9043 203.4 6013.9683 204 6013.9683 204.72 12027.9365 204.84 6013.9683 204.96 12027.9365 205.08 30069.8418 205.2 30069.8418 205.44 12027.9365 205.68 42097.7773 205.92 48111.7461 206.04 60139.6836 206.16 66153.6484 206.28 60139.6836 206.4 30069.8418 206.52 84195.5547 206.64 48111.7461 206.76 36083.8086 206.88 18041.9043 207 18041.9043 207.12 18041.9043 207.24 42097.7773 207.36 48111.7461 207.48 72167.6172 207.6 48111.7461 207.72 24055.873 207.84 12027.9365 207.96 6013.9683 208.08 12027.9365 208.2 6013.9683 208.32 6013.9683 208.44 12027.9365 208.56 12027.9365 208.92 12027.9365 209.04 48111.7461 209.16 12027.9365 209.28 12027.9365 209.52 6013.9683 209.64 12027.9365 209.76 6013.9683 209.88 6013.9683 210.12 12027.9365 210.48 18041.9043 210.6 24055.873 210.96 18041.9043 211.32 6013.9683 211.92 24055.873 212.16 12027.9365 212.88 12027.9365 213 24055.873 213.24 30069.8418 213.72 6013.9683 214.92 18041.9043 215.4 12027.9365 216 6013.9683 216.6 12027.9365 216.72 6013.9683 216.84 6013.9683 217.2 6013.9683 217.68 6013.9683 218.28 12027.9365 218.88 12027.9365 219 18041.9043 219.12 18041.9043 219.6 12027.9365 220.2 6013.9683 221.16 12027.9365 222 6013.9683 222.96 18041.9043 223.08 6013.9683 223.32 18041.9043 223.8 6013.9683 224.76 12027.9365 225 24055.873 225.12 24055.873 226.8 6013.9683 226.92 12027.9365 227.28 12027.9365 227.76 6013.9683 228 12027.9365 228.36 6013.9683 228.48 6013.9683 230.64 6013.9683 231 18041.9043 231.12 18041.9043 231.24 18041.9043 231.36 6013.9683 231.72 6013.9683 232.08 6013.9683 233.04 6013.9683 233.16 24055.873 233.28 12027.9365 233.64 6013.9683 234.84 6013.9683 234.96 6013.9683 235.08 36083.8086 235.2 12027.9365 235.32 12027.9365 235.92 18041.9043 236.16 12027.9365 236.76 18041.9043 237 6013.9683 237.12 42097.7773 237.24 42097.7773 237.36 6013.9683 237.72 12027.9365 238.08 18041.9043 238.56 6013.9683 238.8 12027.9365 239.04 24055.873 240.84 12027.9365 240.96 12027.9365 241.08 6013.9683 242.04 6013.9683 242.4 6013.9683 242.52 12027.9365 245.16 24055.873 246.84 6013.9683 247.2 12027.9365 247.32 6013.9683 248.04 18041.9043 248.16 6013.9683 248.64 6013.9683 248.76 6013.9683 248.88 18041.9043 249 6013.9683 249.12 48111.7461 249.24 24055.873 249.36 18041.9043 249.48 12027.9365 249.6 18041.9043 250.56 6013.9683 250.92 30069.8418 251.04 36083.8086 251.16 24055.873 251.28 30069.8418 251.4 12027.9365 251.64 6013.9683 251.76 48111.7461 252.12 12027.9365 252.72 6013.9683 252.84 24055.873 253.08 6013.9683 253.32 24055.873 254.04 18041.9043 254.52 18041.9043 254.64 24055.873 254.88 24055.873 255 6013.9683 255.96 6013.9683 256.8 12027.9365 256.92 18041.9043 257.04 24055.873 257.16 18041.9043 257.88 6013.9683 258 24055.873 258.12 60139.6836 258.24 6013.9683 258.36 24055.873 258.48 12027.9365 258.72 12027.9365 258.84 18041.9043 258.96 6013.9683 259.08 36083.8086 259.2 18041.9043 259.32 24055.873 259.68 12027.9365 259.8 6013.9683 260.04 6013.9683 260.4 6013.9683 260.76 6013.9683 260.88 18041.9043 261.12 12027.9365 261.24 12027.9365 261.36 6013.9683 261.96 12027.9365 262.68 6013.9683 263.28 24055.873 264.96 24055.873 265.08 12027.9365 266.76 18041.9043 267 12027.9365 267.12 24055.873 267.24 24055.873 268.44 6013.9683 269.76 12027.9365 270.48 18041.9043 270.72 18041.9043 270.84 12027.9365 270.96 72167.6172 271.08 6013.9683 271.2 30069.8418 271.56 12027.9365 271.68 18041.9043 271.8 12027.9365 272.16 6013.9683 275.76 12027.9365 275.88 6013.9683 276 12027.9365 276.12 18041.9043 276.24 30069.8418 276.36 6013.9683 276.48 60139.6836 276.6 24055.873 276.72 18041.9043 276.84 30069.8418 276.96 90209.5234 277.08 72167.6172 277.2 120279.3672 277.32 60139.6836 277.44 48111.7461 277.56 30069.8418 277.68 12027.9365 277.92 6013.9683 278.64 6013.9683 278.76 6013.9683 278.88 12027.9365 279 18041.9043 279.12 18041.9043 279.24 24055.873 280.2 6013.9683 280.92 12027.9365 281.04 12027.9365 281.28 18041.9043 282 6013.9683 285.6 18041.9043 291 6013.9683 292.92 12027.9365 293.04 30069.8418 293.16 12027.9365 293.28 6013.9683 293.76 30069.8418 294 6013.9683 294.12 6013.9683 294.84 60139.6836 294.96 90209.5234 295.08 84195.5547 295.2 156363.1719 295.32 78181.5859 295.44 84195.5547 295.56 60139.6836 295.68 12027.9365 295.8 36083.8086 295.92 48111.7461 296.04 36083.8086 296.16 12027.9365 296.28 18041.9043 296.88 12027.9365 297 6013.9683 298.8 12027.9365 300.72 6013.9683 301.08 18041.9043 301.2 6013.9683 301.32 12027.9365 301.44 12027.9365 301.68 6013.9683 301.8 6013.9683 301.92 36083.8086 302.04 30069.8418 302.16 12027.9365 302.28 24055.873 302.4 12027.9365 302.64 24055.873 302.88 60139.6836 303 96223.4922 303.12 36083.8086 303.24 12027.9365 303.36 18041.9043 305.76 12027.9365 306.48 6013.9683 306.72 24055.873 309.12 18041.9043 309.24 6013.9683 310.92 12027.9365 313.8 6013.9683 318.96 6013.9683 319.2 18041.9043 319.32 12027.9365 319.56 12027.9365 319.68 6013.9683 319.8 78181.5859 319.92 108251.4297 320.04 72167.6172 320.16 96223.4922 320.28 102237.4609 320.4 96223.4922 320.52 36083.8086 320.64 60139.6836 320.76 24055.873 320.88 138321.2656 321 312726.3438 321.12 529229.1875 321.24 186433.0156 321.36 132307.2969 321.48 102237.4609 321.6 78181.5859 321.72 6013.9683 321.84 12027.9365 321.96 36083.8086 322.08 18041.9043 322.2 12027.9365 322.32 6013.9683 322.44 18041.9043 333.48 6013.9683 338.28 12027.9365 338.4 36083.8086 338.52 132307.2969 338.64 781815.875 338.76 1924469.875 338.88 3019012 339 2820551 339.12 2369503.5 339.24 1689925.125 339.36 745732.0625 339.48 276642.5313 339.6 402935.875 339.72 354824.125 339.84 228530.7969 339.96 270628.5625 340.08 132307.2969 340.2 144335.2344 340.32 78181.5859 340.44 66153.6484 340.56 42097.7773 340.68 18041.9043 340.8 24055.873 340.92 54125.7148 341.04 18041.9043 341.16 6013.9683 341.64 12027.9365 341.88 18041.9043 342.12 30069.8418 342.72 12027.9365 342.84 6013.9683 343.08 6013.9683 343.56 6013.9683 343.8 6013.9683 348.72 6013.9683 351.6 6013.9683 355.8 18041.9043 357.96 12027.9365 358.44 6013.9683 363.96 6013.9683 364.2 6013.9683 371.04 6013.9683 371.52 6013.9683 389.16 6013.9683 END IONS BEGIN IONS SPECTRUMID=421 NAME=Lipoxin A4-d5 (LMFA03040013) SMILES=C(/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O)=C/C=C/[C@@H](O)CCCC([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H27D5O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=356.2491 COLLISION_ENERGY=20,30,40 RTINSECONDS=1.96 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=94 57.75707626 1775.9683837891 59.01387024 84200.3046875 63.90311813 1869.7418212891 65.03972626 3099.7446289063 65.78507233 2069.4284667969 69.03462219 29775.271484375 71.01391602 18114.408203125 73.02957916 6900.166015625 79.04817963 1753.6877441406 81.03457642 4640.0244140625 81.90803528 1620.5284423828 83.05031586 14797.288085938 85.02938843 1841.5513916016 87.04515839 2358.6350097656 91.05529022 3237.4467773438 93.03465271 5286.3920898438 95.05027008 18119.52734375 97.02945709 5512.6728515625 97.06587219 6566.1108398438 99.04110718 1824.8247070313 99.04524994 35809.8125 101.0608902 4146.5239257813 104.1130905 7372.7612304688 106.0425262 9499.888671875 107.0866241 7760.6557617188 109.0659943 7906.44921875 111.0453415 2014.5745849609 113.0244904 2077.7705078125 113.0607834 5540.1748046875 115.0401459 752693.75 117.0709991 21918.4375 118.1286545 20868.306640625 119.0503922 4785.5073242188 120.0580597 2509.70703125 121.065918 6995.7202148438 123.0813217 2316.2646484375 128.0632477 2132.435546875 131.0505524 2436.365234375 132.0578003 2177.7309570313 133.0660095 14905.776367188 135.0816498 152264.921875 143.0350494 11930.181640625 143.0715485 9220.359375 144.0429077 36530.0234375 144.1443481 18792.82421875 145.0507965 10894.984375 147.082016 3054.1296386719 154.1650238 5332.298828125 156.1443024 5113.119140625 157.0503845 2040.6303710938 160.0895386 4669.6328125 161.0975189 2868.9360351563 166.1650238 6707.2568359375 167.0718231 2562.1357421875 168.1450195 2331.20703125 168.1807709 10369.637695312 169.0871735 13181.583007812 170.16008 13472.364257812 171.1180725 2446.5908203125 175.112915 6396.9560546875 178.1654968 3139.7741699219 180.1805115 9376.1748046875 183.0666046 1996.6029052734 184.1758118 3439.8608398438 189.1284637 22912.9375 192.1807098 2643.9548339844 193.087616 8477.6689453125 194.1603241 5832.7221679688 194.1964264 15978.834960938 196.1754913 5843.6748046875 204.1808472 20280.3359375 207.1387939 7235.7934570313 210.1905518 2522.6142578125 219.1028137 13951.416015625 220.1755981 6338.6391601563 222.1912537 367418 223.1943359 1684.7025146484 233.1053467 2039.1840820313 233.1182098 12897.395507812 240.2018738 185914.515625 248.2076263 2117.1340332031 251.1289215 14802.4453125 266.2187195 2890.6560058594 274.6958618 1876.3433837891 276.2382202 32957.8046875 284.228363 2410.1208496094 290.8382568 2110.8742675781 292.6357422 1756.2978515625 294.2489014 27488.40625 312.2593384 18188.689453125 320.2284851 12726.732421875 338.2389526 26082.908203125 354.7341919 1946.7036132813 356.2478638 236162.3125 END IONS BEGIN IONS SPECTRUMID=749 NAME=13-oxo-OTrE (LMFA02000028) SMILES=C(CCCCCCC/C=C\C=C\C(=O)C/C=C\CC)(=O)O FORMULA=C18H28O3 INCHI=InChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+ ADDUCT=[M-H]- PEPMASS=291.1966 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.98 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=8 111.0312 498260 167.0307 660000 177.0809 504780 179.0832 1110000 195.1074 1689100 247.1392 2426500 273.1161 1489100 291.1217 31393000 END IONS BEGIN IONS SPECTRUMID=406 NAME=5S-HpEPE (LMFA03070001) SMILES=C(O)(=O)CCC[C@H](OO)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h3-4,6-7,9-10,12-14,16,19,23H,2,5,8,11,15,17-18H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=12,19,26 RTINSECONDS=5.41 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=229 50.71846442 91.420425415 50.83161842 85.6095352173 51.21403847 84.0431442261 51.2977718 83.2217407227 51.88453572 88.7610473633 52.31680732 87.1575469971 52.92112344 104.9810943604 54.43522513 88.5621948242 55.71802378 84.3654327393 55.79826925 85.1054382324 55.86090134 100.2211380005 56.81101742 100.163520813 57.03470474 313.6552429199 57.19506643 87.0598220825 57.36285919 87.2940216064 57.60221718 85.747795105 57.8669897 118.0070648193 58.4848174 94.7651596069 58.50525606 88.8770294189 58.5107105 89.4948959351 59.01391907 3351.8562011719 59.39268613 108.2905426025 59.44095407 93.55027771 59.69708572 80.2648925781 59.74965867 98.0010147095 59.86915115 90.4672775269 59.87809245 96.8389282227 61.24094377 83.4212265015 61.36647859 99.2086410522 61.39339574 93.2627563477 61.46886029 87.8452911377 62.2993601 90.5443954468 62.65096494 92.3204574585 64.10475447 108.87134552 65.70657661 95.5058364868 66.52983268 92.4275741577 66.65577562 90.3573150635 67.43087974 92.851524353 67.75745419 95.2748260498 68.52285576 81.1338729858 69.03482461 104.0972290039 69.70344505 89.9228286743 70.71225302 84.2539520264 71.0139872 1131.1246337891 71.26152661 89.3189697266 71.98604372 101.5462188721 72.35989052 95.2367172241 72.64769929 99.6275177002 73.21878572 91.3585357666 73.23204313 78.7943191528 73.77723022 87.4027023315 73.81638177 88.556427002 73.88199001 86.2014694214 74.12029288 92.7613677979 74.35916016 81.6122283936 74.36486312 90.0404510498 74.41058268 104.9756851196 75.6351206 89.7417831421 75.84717363 100.3572311401 76.15171645 91.3762359619 76.63533287 85.0983047485 77.54513176 96.4227828979 77.54910072 81.7342376709 77.84639161 85.5844421387 78.68625465 95.4247436523 79.66845338 82.0200119019 79.67299044 90.4010467529 80.19349866 101.3077316284 80.75431837 88.0092849731 81.23636087 91.4132919312 81.49680992 98.1574020386 81.50671392 89.6128463745 83.12706482 86.0709686279 83.59310198 88.0825042725 83.60277322 80.0985488892 84.89410058 100.7473373413 86.11434799 82.4035110474 87.54860378 94.4009170532 87.79778985 106.5291213989 88.89029782 92.4931106567 88.96648193 83.0074157715 90.27814607 93.1836471558 90.33861491 90.8265762329 92.40539686 81.9065933228 92.69354118 107.6506881714 93.96862045 85.5702896118 96.64343902 85.2477493286 96.96394917 89.1991195679 97.48582692 92.984085083 97.58945731 116.0256652832 97.93328599 93.7388381958 97.94788656 88.8774108887 99.9976497 96.2800827026 100.7442192 89.3186798096 100.9160513 92.818107605 100.9188399 116.3731689453 101.0405388 82.4101867676 101.1671337 99.2860412598 101.1810176 115.2804718018 101.2114789 99.2764358521 101.2413708 113.8074798584 101.2787094 88.2645645142 102.0039557 80.1853485107 103.3217187 114.6348953247 103.8862488 87.3789749146 104.7082827 88.0567398071 104.7399669 96.4490890503 105.4349882 89.5591201782 106.078759 103.7785797119 107.6168527 97.093421936 108.3119605 92.4959335327 109.0662103 101.9380722046 109.8685926 83.3659362793 110.0525569 91.9861679077 111.0590335 106.8407821655 111.2472116 99.9225921631 111.3646455 101.0509796143 112.4038651 105.673286438 112.9858748 621.8966064453 113.7098949 89.3993377686 114.7874243 90.536315918 115.6233894 120.3993148804 116.7108324 87.7123031616 117.4981845 97.2654953003 120.1863421 113.6479110718 120.6854641 88.8347015381 120.8251241 128.5526580811 120.8448939 89.9164505005 120.9861298 92.5966644287 122.9411275 84.3757095337 124.7044506 94.5649795532 126.9607606 85.7866363525 128.380137 88.7312927246 129.0558701 4334.7504882813 130.070175 115.3533630371 130.1669696 108.1901702881 131.2267903 85.5718231201 131.2592067 88.0775146484 133.2798966 105.8242111206 134.0127996 88.7158050537 135.0335458 97.6678161621 137.1984584 91.9924163818 139.2496805 91.9152145386 139.4345363 86.260017395 139.9080962 201.5743865967 140.8637531 90.3514556885 141.0557379 101.1710357666 143.5932813 86.2142562866 145.0692563 96.7185287476 146.8882075 91.4464874268 147.1181139 586.112121582 150.9510961 102.6322250366 151.1866851 89.2666778564 151.3272791 98.4184265137 152.1069559 85.7427215576 154.114362 89.6658248901 155.071495 4424.5766601563 155.8361397 91.8830032349 156.677922 94.6817092896 156.8242806 87.6824951172 160.0433561 89.3286514282 161.0728796 103.7108688354 161.1373734 98.395942688 167.3375611 86.4561080933 169.8524519 84.3765945435 171.6033709 119.1120529175 171.6960294 82.8281478882 173.1341311 744.4551391602 174.1129825 91.4805831909 174.6532694 84.0258331299 179.4846373 90.3298873901 183.8981895 415.4063720703 189.1371006 88.0592651367 189.7534577 94.4117279053 190.8128792 90.6082000732 193.3445616 103.2245483398 195.1531285 101.0780258179 195.2705851 100.2102127075 196.5214909 89.4403457642 200.409376 101.3175048828 201.1654636 571.7831420898 206.8653028 91.8245773315 208.1502374 96.39453125 210.0709378 92.4337463379 211.5897474 103.873008728 212.3476959 102.0674362183 214.0914194 89.7683868408 214.4549083 87.2673721313 214.6572853 98.3738708496 214.8171021 98.706993103 218.0919834 92.8012695313 218.7176395 94.0171127319 220.4069757 86.3093261719 220.7861397 96.0299758911 224.9507119 85.9000320435 230.2512711 88.4489517212 237.3361854 97.3731002808 239.1885047 91.5155487061 240.1326263 97.9804229736 243.0363962 99.3103637695 249.1175985 105.9911499023 249.5957305 96.5886917114 253.2570066 95.4262008667 260.5019812 98.6183776855 261.0230843 95.3353042603 261.7521735 95.9923324585 262.4106798 95.1862564087 265.1481705 1120.0590820313 267.7423772 101.3835296631 271.2073261 720.2048339844 274.320041 81.5913009644 278.3148797 90.7833328247 284.5876795 94.3714294434 288.277572 106.2443237305 311.4530739 89.9423446655 315.1773481 102.2133026123 315.1971308 1778.6739501953 322.7793741 90.3800582886 325.2020259 96.3231582642 332.9785387 87.4925308228 333.2075865 3479.0036621094 336.3776612 96.978225708 338.785122 101.5540771484 344.5130423 93.0985946655 350.5056614 84.6766662598 353.0888055 108.8722839355 358.2225965 102.0224685669 359.0406006 96.1180801392 359.0860401 91.8408355713 END IONS BEGIN IONS SPECTRUMID=407 NAME=(+/-)12-HpETE (LMFA03060124) SMILES=C(CCC/C=C\C/C=C\C=C\C(OO)C/C=C\CCCCC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=17,27,37 RTINSECONDS=6.55 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=88 56.66744232 1554.654296875 57.03459549 21519.14453125 57.03604889 1705.5925292969 59.01388168 46474.3125 62.49007034 1447.3930664063 67.01902008 4051.755859375 67.05539703 3556.8642578125 69.03453064 7842.7358398438 71.01382446 2909.5539550781 74.63676453 1534.6798095703 81.03470612 1706.1055908203 81.07111359 3055.0903320313 83.05036163 11444.44140625 84.34629059 1699.6409912109 91.055336 3225.4409179688 93.03479004 4587.1962890625 93.07121277 3043.3332519531 95.05051422 4611.1293945313 96.23806763 1495.4125976563 97.065979 2285.9709472656 101.8140793 1796.7060546875 105.0711746 3465.7973632813 106.0426254 2901.4077148438 107.0506363 2152.5625 107.086731 28337.818359375 107.0911255 2274.9462890625 108.0582123 2558.1713867188 109.06633 2913.7763671875 119.0090179 1718.7320556641 119.050415 2840.1462402344 119.0868454 4497.2763671875 121.0661774 2256.2263183594 121.1021652 2322.0688476563 123.0816574 1738.0942382813 126.6894531 1754.6662597656 133.0663452 1984.3923339844 133.1024475 9773.02734375 134.0737915 11061.244140625 135.0816956 3410.9406738281 135.1180267 18170.833984375 137.0971832 20948.826171875 139.1130524 15747.7109375 147.0817108 10772.543945312 149.0973816 3323.6936035156 149.1339569 1768.8031005859 150.0027466 1566.1688232422 151.1131287 5929.77734375 153.1286163 179392.03125 159.0820007 1661.1190185547 161.0973358 22505.580078125 163.0766449 18109.48828125 163.1128845 8257.220703125 163.1495514 2262.4128417969 165.1287384 6115.4487304688 167.1080017 2029.1737060547 167.144516 3429.3654785156 177.0926971 3132.7841796875 177.1286469 3291.8798828125 179.1079712 21386.56640625 179.1442566 71213.9609375 179.9761505 1511.3218994141 181.1241455 1977.3665771484 189.1652374 1869.4946289063 191.1446228 4315.0532226563 193.1603851 2959.5183105469 195.1029358 1888.3625488281 197.8538055 1540.640625 201.1654663 3285.9819335938 205.1605072 8228.142578125 206.0950012 2314.1599121094 206.4402466 1750.2409667969 207.1032104 3947.0412597656 217.1600494 1822.9849853516 218.1675415 2528.9306640625 219.1756439 16337.85546875 231.176239 4773.9418945313 245.1915894 4992.205078125 255.2126007 8156.7973632813 257.191864 2526.7119140625 271.2075195 2291.1457519531 271.4059143 1686.3070068359 273.2225952 127297.40625 273.4137878 1575.8547363281 299.2022095 6364.2744140625 301.2189941 3200.5634765625 317.2123718 28564.71875 335.2233887 7996.6611328125 340.2216187 1640.1456298828 END IONS BEGIN IONS SPECTRUMID=412 NAME=5-HPETE (LMFA03060108) SMILES=C(/C/C=C\C/C=C\CCCCC)=C/C=C/C(OO)CCCC(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=17,27,37 RTINSECONDS=6.98 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=195 50.872703 88.8051986694 52.97072663 97.9762039185 53.32661687 97.3871307373 53.48006291 82.3410873413 53.53240043 85.6376953125 55.09281506 86.2870407104 55.8458612 107.3416671753 55.94983204 92.4341049194 56.96144386 92.1308898926 57.03467144 802.8090820313 57.35862731 98.8316116333 57.92605072 83.2084121704 58.48667089 86.0664291382 59.01387849 7675.6181640625 59.02826134 87.4974899292 60.54113706 102.9436569214 61.05597299 91.609161377 61.16474303 95.5198669434 62.48779346 99.7955932617 62.80088376 84.2553787231 63.65407293 95.909942627 64.25295523 119.2543487549 64.34638408 95.0763015747 65.06480198 85.6778182983 65.58651032 94.9622116089 66.00283181 98.8003692627 66.42480712 101.5146942139 68.99730849 103.983001709 69.03472578 436.4107666016 69.09944501 88.8133163452 70.23560254 102.7700805664 70.33356 99.3236846924 70.45510233 96.994720459 71.00759924 90.7075042725 71.01398194 2544.4970703125 72.22961032 101.1388244629 72.47128353 88.6596908569 72.93750688 113.3853530884 74.40461909 101.6192703247 75.13379998 85.3140640259 75.69754967 92.9744110107 75.75848007 85.64793396 76.60579811 105.0266265869 77.22952929 91.64087677 77.93500585 78.489692688 80.35190393 87.715385437 80.77635051 102.6083297729 81.85543885 111.3606109619 82.26560522 90.5925598145 82.59363912 90.6092529297 82.71335055 100.6921386719 82.92627157 91.2388076782 83.05049855 574.5855102539 83.64640576 102.6716690063 83.82802726 85.4473190308 84.17038543 93.8725204468 84.83206099 90.5893554688 85.0297408 121.1624298096 85.06606035 94.4249420166 88.15892386 91.2485580444 88.39605377 89.8345794678 88.61538582 98.0798950195 88.62279027 89.6813278198 90.01125308 95.5598220825 90.32982858 83.5480804443 90.78469737 87.5368881226 91.27263799 88.4428482056 92.81090751 93.619392395 93.67899396 97.4935455322 93.94462261 90.1417770386 94.24873985 102.4866714478 94.72107056 86.2694473267 94.75200207 84.9214324951 95.68810585 107.3982467651 95.76104292 82.090385437 95.8893777 116.7808609009 96.20699297 87.2718429565 97.74748656 88.9470748901 98.34356799 87.3619918823 98.49292658 85.9323043823 100.5078718 84.2070922852 100.9337281 338.9331970215 101.0645353 123.107635498 101.2161591 91.7798080444 101.2790282 95.0563583374 102.1040741 80.4088516235 103.2657316 95.5047149658 103.4021243 88.4774169922 103.6391983 79.8376922607 104.2972329 83.7552032471 106.3499645 85.2879943848 106.4638673 98.9561309814 107.6467802 99.3282623291 109.0660667 745.5578613281 109.4761856 89.0104293823 111.0459277 99.1397628784 111.3734955 86.5831298828 112.1524279 96.8014450073 115.0395228 86.0279006958 117.0863767 95.4297409058 117.2947645 86.8316802979 117.8871062 101.0641555786 119.7902868 88.0967788696 123.2295384 92.3214950562 123.2492273 80.7161254883 124.0963102 85.0089035034 124.4393261 103.1517944336 124.5797019 92.6791229248 126.3358485 91.8856201172 127.3987696 110.1672668457 128.2671667 89.9317321777 128.7188748 97.9682617188 129.0559177 4074.9223632813 129.3847403 88.2188949585 129.5173458 77.4944000244 130.0014789 95.1460113525 130.4414397 84.860824585 130.566187 91.2948226929 131.7923317 93.1785736084 132.0425275 97.5043411255 133.0733767 87.7209854126 133.1836333 100.8597793579 133.9913128 94.8503952026 135.2296531 92.3200149536 135.7029071 86.4309539795 138.4051763 93.9072189331 141.0561055 143.7358856201 144.6108336 89.2325439453 144.9236277 100.2202072144 148.7582263 105.2370452881 149.2920133 91.2032699585 153.5445525 104.1114654541 155.0716043 5602.8383789063 155.2145031 92.2022628784 156.1720865 97.0802230835 161.2926177 96.6881484985 163.1494552 687.2802734375 165.3464434 97.0835876465 175.1490554 222.6409301758 175.8006777 88.4362716675 180.8429789 92.7274856567 181.1297526 92.4441833496 181.3166072 90.1677017212 182.2010177 87.8263549805 185.294159 102.6330337524 191.7127173 87.0380325317 197.6343024 92.254699707 199.3380078 99.7384719849 200.0354938 91.5852355957 203.1808278 1858.9030761719 216.2713788 93.8675003052 217.121773 99.9596557617 221.0579628 96.8034973145 222.149152 96.8045425415 224.0618964 93.5916748047 227.2413451 102.4233551025 230.3160226 103.3617858887 231.2128356 90.4426422119 237.6200177 91.1145935059 243.1732358 103.0662689209 244.8234281 1474.7277832031 245.1911466 114.5413818359 254.9548063 99.8152770996 255.2121456 135.9027404785 257.1917881 96.9233856201 264.5333552 91.9348831177 266.1026053 97.4691848755 272.5308618 88.8196334839 273.2229372 1905.8353271484 275.0037423 94.4415817261 275.3921288 87.3567886353 277.4098863 100.8474502563 280.6369066 97.3751449585 281.262057 90.4207611084 281.5615722 102.8544464111 284.4939783 104.6832351685 292.405233 88.6916656494 299.2985725 92.58934021 300.9914664 89.5721206665 302.0850496 94.9493713379 312.2499063 116.0407714844 316.518931 87.4389190674 317.2128556 2891.2561035156 324.6633422 100.8535385132 327.3021367 95.3227386475 330.5189216 100.2180938721 331.067212 87.6555480957 334.7975732 98.1839904785 335.2235195 2368.6931152344 337.7197712 112.133605957 338.9233758 96.336151123 342.8254592 95.7562103271 344.083898 92.0450744629 352.0979638 95.5995178223 357.2904358 100.7388000488 END IONS BEGIN IONS SPECTRUMID=414 NAME=PGD3 (LMFA03010142) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1 ADDUCT=[M-H]- PEPMASS=349.2021 COLLISION_ENERGY=17,27,37 RTINSECONDS=1.55 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=82 54.10652161 2667.5627441406 59.01388931 35338.83984375 67.05535889 2894.9929199219 67.81393433 2452.6638183594 74.60349274 3049.1313476563 76.49600983 2902.0532226563 81.03479004 4126.9809570313 81.07104492 8057.501953125 81.53356171 2724.9135742188 83.05014038 4503.806640625 84.33457184 3041.4873046875 85.02934265 2560.0202636719 95.05033112 11037.798828125 97.06619263 2860.9020996094 98.62705231 2550.2983398438 101.0608826 5608.6176757813 103.5133133 2508.9782714844 106.0426788 2697.8840332031 107.0503311 8126.0346679688 109.0659256 8656.25390625 119.0503082 5190.025390625 119.0872879 2513.3923339844 121.0659637 30668.423828125 123.0815582 4529.8911132813 135.0815277 15042.649414062 145.0660858 8551.107421875 147.1183929 3547.2351074219 154.9977722 2436.0041503906 157.6691895 2710.7370605469 158.0738678 28908.6640625 159.0814056 6078.5810546875 160.0896912 13112.279296875 161.0975647 21302.931640625 161.1049652 3647.8469238281 161.1336212 4564.3745117188 171.1181335 7524.3911132813 173.0972443 9137.7353515625 175.1130219 6137.4833984375 182.3391418 3149.4467773438 185.0968933 4246.9575195313 186.1051636 10011.08984375 187.1128845 26864.43359375 189.1285706 926935.5625 190.132019 4396.1044921875 191.1074829 2863.244140625 191.1439819 4285.8403320313 197.0969238 3725.6652832031 199.1121368 4362.6166992188 200.1206055 11221.641601562 201.1284943 37297.01171875 202.1361542 9491.84375 203.144104 5737.328125 204.1157074 3218.1472167969 207.1028748 4326.5078125 207.1777496 2522.3247070313 213.1285248 5005.80859375 215.1080322 15513.330078125 215.1443481 25575.552734375 217.0865173 4582.7963867188 226.1369934 4217.1494140625 227.1445618 3504.3256835938 227.1811523 3601.0849609375 228.1519775 12589.771484375 231.1026306 18119.94921875 233.1183929 836108.125 235.1340942 20587.40625 239.144165 4210.9916992188 241.1602936 7016.2998046875 244.1105042 4576.0415039063 246.633606 2816.7114257813 251.1289062 64340.0390625 251.1801147 7198.4267578125 267.175293 6056.7426757813 269.1911926 1297947.25 270.1943054 3844.712890625 275.7599182 2719.3881835938 287.2017517 25243.87109375 295.1707153 6894.501953125 313.1811829 321729.46875 325.1684265 3128.9064941406 331.191925 124841.5625 349.2012634 24084.302734375 END IONS BEGIN IONS SPECTRUMID=1056 NAME=9-KOT (LMFA02000371) SMILES=C(CCCCCCCC(=O)/C=C/C=C\C/C=C\CC)(=O)O FORMULA=C18H28O3 INCHI=InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+ ADDUCT=[M-H]- PEPMASS=291.1966 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.18 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=61 59.1 2500 102.7 2500 112.6 5625 113.0583 18750 120.8929 23125 121.2312 6875 124.7429 11250 125.1 26875 127.1 2500 130.9333 2500 132.4 5625 132.6 13750 132.8706 33125 133.8 3125 140.5 2500 140.7167 4375 141.1643 11250 146.6 2500 146.9455 8750 156.7 2500 165 4375 169 3750 175.25 2500 185.0232 246880 187.0541 46250 192.7125 20625 193.1 6875 197.16 60625 199 4375 203 5625 204.7571 21250 207.0174 28125 207.2643 35625 208.5 5625 208.9735 60000 211.0571 34375 212.7 2500 212.9 2500 214.5 3750 214.9786 10625 219.1571 10625 222.7 8750 222.9437 21875 227.0167 10625 230.8933 92500 233.6 3125 234.1286 6875 240.9 3125 241.2 3125 242.9412 20625 247.1476 87500 248.9 2500 249.3167 3125 250.9842 47500 258.8333 3125 262.7 3750 263 10625 263.2 3125 271.0906 108130 273.0227 45625 291.1518 1486900 END IONS BEGIN IONS SPECTRUMID=444 NAME=(+/-)11,12-DiHETrE (LMFA03050008) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C(O)C(O)C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=30,40,50 RTINSECONDS=4.43 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=79 50.4217969 325.3311157227 51.28110251 253.8584289551 51.75475891 282.9217529297 52.09802233 273.4339599609 53.70446731 253.4548187256 56.36161743 302.3729858398 56.68015824 275.5112915039 57.94205065 297.9753723145 58.00609113 2869.3466796875 59.01396451 1178.1496582031 59.21096531 244.5680084229 60.23189326 273.0344238281 63.91568342 273.7083740234 64.44816774 311.3882751465 66.13280395 264.2393798828 68.05041322 288.9519348145 69.17318375 262.4085998535 69.43332988 264.5938720703 69.44783888 263.1768188477 70.50800428 252.0598602295 72.79592911 283.2070922852 73.02965018 1319.2401123047 73.13517472 294.4021606445 74.8101062 289.6984558105 75.82604232 263.1388244629 76.95217804 279.228302002 80.71827862 258.1714477539 83.1328014 276.2668151855 84.15228745 274.6054077148 86.3499533 304.9864807129 88.68981703 284.9800109863 93.35671502 264.4159545898 97.95209258 273.3112792969 98.06627346 283.7154541016 101.2349442 260.1574707031 101.8903686 256.6258239746 102.0114352 264.0284729004 106.4532881 271.0476989746 106.5846721 279.3063354492 107.4824462 294.975982666 108.4687234 282.5218505859 109.2096609 269.3939819336 109.5103459 275.7671203613 114.1033987 313.5289001465 114.9532826 273.3719177246 118.7050545 285.8296508789 121.522499 270.4645080566 124.188023 254.999710083 132.1220201 288.4577331543 137.8007938 258.3828430176 138.5919033 269.5783996582 149.0970677 1045.8973388672 163.1129672 631.5756225586 166.5377857 259.1586914063 167.1078643 17559.296875 169.1235155 2511.6569824219 178.9296586 295.3089904785 197.1186261 661.4921264648 200.8809692 853.8397827148 214.2819756 294.5190734863 225.1137706 327.7909545898 228.7967096 281.8493347168 237.9590987 264.2713928223 249.3446887 345.5258483887 252.4084092 256.1493225098 262.9483874 258.0102539063 263.9797731 321.6170043945 271.5491039 277.6744995117 283.0724794 288.3882446289 285.0471135 273.9504089355 289.9155618 275.3224182129 292.4537934 248.9878692627 293.9909165 313.7253723145 319.2286329 733.9104003906 336.9640776 286.7027587891 337.2389995 4392 337.795696 286.0411071777 351.5286906 274.5955810547 356.0298265 272.0548095703 END IONS BEGIN IONS SPECTRUMID=448 NAME=17(18)-EpETE (LMFA03000004) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=30,40,50 RTINSECONDS=5.59 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=435 50.02212058 37.7371025085 50.02911639 33.8933868408 50.4476638 40.0752563477 50.55858191 38.8187942505 50.56811437 39.5421028137 50.87060158 38.499294281 51.21294644 36.2707252502 51.3800692 41.3394508362 51.60168537 37.6261634827 51.70171991 38.1244392395 51.98925107 38.7004241943 52.38094737 44.9830474854 52.52809026 39.3970336914 52.56048248 37.2578163147 52.86378591 39.1675262451 52.93254867 40.8840179443 53.187784 38.8951797485 53.3524058 37.7373008728 53.72278394 36.5231399536 54.27523888 37.3354263306 54.36276294 34.4774513245 54.44692214 40.1771774292 54.63120681 43.697052002 54.94849836 38.8468437195 55.06290529 42.6416244507 55.14987299 38.0773620605 55.48502323 34.3570175171 55.57889644 44.8273200989 55.86005897 35.7003326416 56.05471672 42.8144187927 56.44553523 43.2841072083 56.58276069 34.6778526306 56.6745136 45.1103134155 56.86434165 39.8811264038 57.01586014 45.2563705444 57.03462957 2646.8129882813 57.2706922 37.5742111206 58.17889757 39.6358680725 58.39791806 37.7040710449 58.60676031 49.4960327148 58.69402176 33.8845863342 58.74320146 40.4188575745 58.9303472 39.4876670837 58.96079061 41.634563446 59.0138642 7601.6840820313 59.41235525 48.3391265869 59.49302773 36.7249641418 59.56969774 38.4478759766 59.73244784 41.4220542908 60.16188631 34.1766967773 60.19219112 36.5120849609 60.41986614 40.9065475464 60.58965245 36.5406608582 60.60867851 38.5899009705 60.82399547 42.1276626587 61.15734598 36.8753166199 61.27499191 46.5005340576 61.68614237 39.0376396179 61.75533621 36.8927726746 62.19270164 43.6501693726 62.48342293 44.3892974854 62.69827234 42.639919281 62.79543952 44.8371315002 63.12418419 40.334941864 63.31585345 37.3834571838 63.37695488 39.2506141663 63.8049607 39.5766105652 63.8680085 39.1525726318 64.01873987 44.9279670715 64.08920587 42.1305885315 64.15517093 39.4692726135 64.16359252 37.3044815063 64.59984041 39.6453056335 64.85203278 42.3289794922 65.18761458 43.0562744141 65.22444443 44.9972648621 65.32669854 41.6135292053 65.41523318 41.4695854187 65.52635479 44.1340522766 65.78536688 43.5701942444 66.28039204 38.3066482544 66.42867152 38.1892280579 66.49771326 38.7444572449 66.53644398 42.1978416443 66.87027365 40.2074241638 67.500565 39.2169456482 67.57816529 44.7147674561 67.66242727 40.0037727356 67.94526357 42.1102867126 68.15690591 38.2180480957 68.29122643 36.8232269287 68.52897778 39.5225601196 68.76286147 38.3351669312 69.14029982 40.6047782898 69.54930841 38.3548126221 69.68669456 40.1492347717 69.94166518 42.0739936829 70.3237463 44.3108406067 70.5697049 41.291759491 70.8467498 49.4117469788 71.01391929 390.7404785156 71.05028497 6752.8037109375 71.27087904 43.5948257446 71.32951739 36.1020393372 71.48416478 42.0226402283 71.65611736 41.1482925415 71.72593874 47.0517997742 71.85907087 41.0913124084 72.68344666 47.6823196411 72.7852071 44.4668540955 73.24286141 43.9876213074 74.31801746 41.1544151306 74.47827142 44.510433197 74.52659634 40.8362884521 74.61078174 38.12550354 74.73515459 40.2897224426 74.87408882 50.3067970276 74.98268639 41.5473442078 75.99221642 39.5631752014 76.50741525 39.680896759 76.77725097 36.458984375 77.08960689 35.9599113464 77.40421097 38.780872345 77.71789437 40.9520988464 77.90438701 40.6759223938 78.16567852 40.1300430298 78.566737 38.0330314636 78.59504175 43.2336578369 78.79659361 39.1078300476 79.19195433 39.7870254517 79.20902113 40.535282135 79.23854564 39.5558319092 79.7012652 35.6778488159 79.86588189 47.6432418823 79.8885939 44.4577674866 80.80864268 41.577999115 81.09679381 38.5363388062 81.328693 41.3892478943 81.73401306 38.9075050354 82.01249412 38.1457633972 83.05032312 358.5050964355 83.17843966 40.5218353271 83.27135506 43.6546897888 83.38029495 43.0043945313 83.58436003 42.8889541626 83.73133178 36.1726531982 84.26749188 40.5538825989 85.82960978 39.5047416687 86.08932746 40.0465087891 86.33749361 45.122089386 87.02128925 42.1480979919 87.09307823 37.850227356 87.24696158 38.8865242004 87.98341487 37.0189666748 88.10196839 39.4458618164 88.380547 40.845123291 88.48747973 39.6410102844 88.58996647 36.0860137939 88.88287968 39.2703056335 89.51394007 39.5535545349 89.94668814 39.0738487244 90.16747512 40.1152229309 90.53740599 40.2796592712 91.10097749 41.1910095215 92.42174888 42.2094726563 92.45070104 36.9173583984 92.80831921 38.7101745605 93.07107312 105.0263900757 93.73455705 38.0643730164 94.745032 38.4221763611 95.14593266 35.0356826782 95.28705158 40.6277885437 95.81283241 45.6734046936 95.90135221 38.3350715637 96.68552225 43.1654510498 97.05455399 40.8341178894 97.06599451 2273.0563964844 97.60491651 38.3117485046 98.08916344 55.1975402832 98.30913265 38.224193573 98.82842793 40.6850700378 98.94166157 41.1661987305 99.31559387 35.6678009033 100.1760379 44.5992965698 100.2429498 36.5055465698 100.3039655 40.2068061829 100.3592325 38.8277359009 100.4929149 42.2431678772 100.7763316 40.7708740234 101.0925269 42.9534378052 101.3000962 36.3120574951 101.4083252 40.8580055237 101.9687046 38.6040115356 102.0281365 38.9431228638 102.0609627 42.1628570557 102.8576717 38.4730606079 103.0750543 47.3905029297 103.1351555 36.6533164978 104.1951628 36.7666816711 104.2239447 39.6048088074 104.6486162 39.7952232361 105.0708434 48.0559768677 105.732952 44.0700569153 105.8083529 37.5645256042 105.8558991 53.0306777954 106.2141665 40.9046478271 106.2703341 42.0409584045 106.6087506 38.9505004883 107.0868531 901.9473876953 107.7276446 37.0526695251 108.41227 47.3043022156 108.4411489 40.0873451233 108.6381985 37.1672515869 108.7725879 45.2678031921 109.1494409 44.1045761108 109.4458914 36.8114318848 110.1106437 42.2653083801 110.3688184 36.053314209 110.5143327 38.5774688721 111.3910228 40.6786308289 111.820879 36.9544754028 111.9872445 40.8058357239 112.3014839 42.576007843 112.317369 49.0661506653 112.3836857 36.6668777466 112.6581085 47.4278373718 112.9496532 39.8499259949 112.9857925 5315.9072265625 114.9699964 43.8098754883 115.3690965 38.4556312561 116.2377907 46.5119400024 117.009256 43.1778945923 117.1077287 43.1707267761 117.2385769 37.6491470337 117.3636161 42.3116035461 119.0868341 141.048034668 119.5554014 37.1545410156 121.1024949 542.3883666992 121.4357484 44.4768218994 122.4044312 39.0013809204 123.0817187 339.2921142578 123.2421949 40.3208007813 124.0032792 48.3755645752 124.6963628 40.817237854 124.7647423 43.0449371338 124.9179131 40.080871582 126.1182275 38.9484672546 126.1482674 38.1258888245 126.7403855 40.3153648376 126.9643165 43.6169662476 127.3490722 39.8763046265 128.2298174 45.1081542969 128.236998 38.6875610352 129.1156036 42.9145698547 129.7655138 39.9562034607 129.8433847 39.9311523438 129.9663059 36.964553833 130.2510943 53.1929702759 130.4791008 42.3637962341 130.499534 51.0613670349 131.6390601 45.8854522705 131.6785389 45.2758865356 132.0583145 39.8534469604 132.2772881 48.7192726135 132.6036893 46.277381897 133.1025349 1123.8575439453 134.183172 40.1024055481 134.7217941 41.8235244751 135.0350897 52.1835365295 135.1180739 202.1565093994 135.7036442 44.1726074219 136.4129312 42.2763595581 138.108417 49.9696578979 138.5837963 43.881401062 139.6078155 41.870300293 140.105179 38.4954795837 141.0927003 43.9624290466 141.4043967 42.2314910889 141.9022788 42.5525970459 141.9601053 45.2918319702 143.0105855 37.330997467 144.1714728 39.0082435608 144.216311 42.9449462891 144.2390559 38.8570861816 145.0465804 42.8058929443 145.5476666 40.3900604248 146.072035 37.8339767456 146.1131822 41.7961883545 146.9162681 46.1722488403 147.118466 110.8264007568 148.4720888 41.7186470032 148.8505118 40.5169067383 148.9084844 41.4713821411 149.1170166 38.6558647156 149.9720621 37.6456069946 150.8804236 38.3127441406 150.9892798 44.2043914795 153.1610845 44.0243530273 153.6065634 46.7493019104 153.6560766 40.7200927734 154.9838594 42.7395324707 155.8505239 40.6662139893 157.2839409 37.9771118164 158.2735655 39.1521530151 158.3895349 39.5024719238 159.2871689 45.4112968445 160.0321013 39.6842575073 161.1338997 480.3095092773 161.1436464 38.3275566101 161.7016332 41.9046401978 162.0463572 43.3494338989 163.0764451 46.0997200012 163.7496097 44.7885932922 164.9082968 45.197883606 165.9107466 37.2196960449 167.0443962 42.5870628357 167.0997695 35.5969429016 167.6878282 37.9068984985 167.8357933 47.1831817627 168.1234014 45.1175956726 168.1349452 44.9844284058 168.595844 42.2639007568 171.2525713 39.3841133118 172.1657329 38.7571563721 172.3502631 38.5661697388 172.623121 41.6542739868 173.1342749 108.7868270874 174.1902647 39.2201881409 174.3018168 43.6469345093 176.292961 45.6694908142 176.4011078 36.0797042847 177.5059877 48.9944038391 177.6835167 41.1005592346 178.8049895 37.2330932617 180.2901416 48.6659088135 181.1236563 152.1847076416 183.0203393 37.7809829712 184.0020759 44.3685455322 187.0683433 39.7530937195 187.1496379 133.591293335 190.3958203 42.339302063 191.5843973 42.2811279297 193.9524632 41.8463058472 194.8273149 41.3007164001 195.2720754 37.8045730591 195.784698 39.2080192566 195.8876348 44.8006973267 196.7047454 39.0603218079 197.8407053 41.9724197388 199.3465156 36.2480392456 200.2792267 40.3465461731 201.1651008 524.2500610352 201.711619 42.0838356018 203.9355017 44.019443512 205.7324572 43.7587242126 206.2555473 40.4999313354 206.3477856 40.0555419922 208.1043669 44.4992904663 208.8780184 39.6999740601 209.530752 44.9752731323 209.7034856 36.6803207397 209.7344735 41.2196350098 210.6418426 41.6286659241 211.0650807 43.089881897 211.4455034 51.1662025452 211.8324941 40.3765411377 215.1806744 1418.4743652344 220.0123331 43.5658454895 220.3751463 38.503490448 222.1436916 38.0212287903 223.3316592 43.9550552368 224.1723623 43.8119773865 225.6163232 38.7038040161 226.1866757 41.3261222839 226.6741127 44.4285697937 228.3193442 50.0953979492 229.2108328 42.9308242798 229.5258502 38.500038147 229.6734033 41.4403953552 232.0020191 37.3609161377 234.3105383 39.4300231934 235.5294276 38.9895553589 236.7230389 40.4202842712 237.8805764 48.7224159241 243.4322668 40.0275115967 243.4568873 44.5865440369 245.1545359 51.5171852112 247.791078 41.6792411804 249.273265 48.6131858826 251.9922788 39.2265052795 252.1489125 46.3473472595 253.3733762 37.3912887573 255.2122754 1874.3880615234 255.235058 42.7635192871 256.1724645 47.6371002197 258.9594315 42.1768188477 259.1709363 755.0237426758 261.1623982 36.3086166382 261.1865873 58.8042869568 262.4471181 40.3634796143 263.0423933 42.662979126 263.295015 49.9496917725 265.2382304 38.2774238586 269.4019505 45.7423820496 272.442715 38.554561615 273.2228 699.1692504883 277.795484 44.9633674622 279.8969757 38.8578720093 280.3341 54.3027839661 287.322023 40.2840805054 292.0003122 42.150100708 296.1592105 41.81275177 297.3173897 48.0845489502 299.2022781 1208.0855712891 300.0101993 55.6140060425 300.4866497 40.6085739136 303.5818449 41.8728790283 303.9020995 39.3116645813 304.8805437 43.4880561829 306.734291 48.2137489319 308.7947942 43.9004058838 311.637524 42.1858177185 312.6938452 40.4785385132 317.2130382 2418.7377929688 319.2441065 40.5642204285 324.2318539 42.4071998596 324.4374357 45.9374465942 336.042779 47.2232933044 338.5701124 61.5279426575 339.4800336 40.5928955078 340.1135125 44.7744903564 343.0332109 41.7558898926 343.1311628 42.5167198181 343.7510718 43.1283378601 343.8245302 45.243637085 END IONS BEGIN IONS SPECTRUMID=97 NAME=16-F1t-PhytoP-C19 (LMFA02030080) SMILES=C(CCCCCCC[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCC)(=O)O FORMULA=C19H34O5 INCHI=InChI=1S/C19H34O5/c1-2-8-14(20)11-12-16-15(17(21)13-18(16)22)9-6-4-3-5-7-10-19(23)24/h11-12,14-18,20-22H,2-10,13H2,1H3,(H,23,24)/b12-11+/t14-,15-,16+,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=341.2000 COLLISION_ENERGY=18 RTINSECONDS=1.42 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=111 54.68 6076 57.29 16680 58.83 12110 66.98 4015 70.99 96720 93.21 9963 95.16 11230 96.99 20070 98.81 7432 99.42 4587 103.21 1337 105.06 3950 106.87 5447 107.46 3448 109.36 13210 111.31 5284 113.48 12260 119.56 334 121.08 12870 122.93 6164 125.01 26340 125.53 7783 126.72 20600 127.24 153400 132.87 2598 135.03 4196 136.66 695 139.41 3110 143.01 146 145.21 4351 149.41 6615 150.72 1949 151.49 4744 152.69 24250 153.2 107800 153.79 689 163.23 7635 165.14 164600 168.75 10130 169.5 3810 171.57 1187 180.95 14820 182.61 1277 185.01 16750 187.14 18870 188.86 30930 189.4 8465 190.51 4636 191.07 115000 193.46 4169 195.21 3328 199.11 119000 200.82 981 201.49 2112 203.16 70270 205.11 17980 207.06 19300 209.14 51100 209.98 3182 210.72 5017 211.24 256900 212.99 1070 216.03 6558 217.62 7112 219.07 18240 219.79 5653 220.63 2214 221.18 320900 222.38 10900 223.25 4390 224.95 47470 225.62 5287 227.24 4149 229.1 10000 231.37 9482 233.11 210700 235.25 68720 235.99 3722 237.14 265100 239.14 3539000 243.15 237200 245.09 1971 247.13 3222000 249.07 498800 251.11 1404000 258.98 23170 261.13 1854000 262.7 13800 263.3 24040 265.11 5354000 266.9 10600 267.63 5045 269.15 515900 271.07 3391 272 4509 273.3 334 275.14 41150 277.11 1536000 279.11 12990000 283.11 1091000 285.42 5685 287.09 7114000 289.05 34050 295.13 79640 297.09 30330000 299.21 7429 303.06 129200 305.09 8524000 323.11 7254000 338.85 21250 341.12 121700000 END IONS BEGIN IONS SPECTRUMID=496 NAME=12S-HETE-d8 (LMFA03060081) SMILES=C(/[2H])(\CCCC(=O)O)=C(/[2H])\C/C(/[2H])=C(/[2H])\C=C(/[2H])\[C@@]([2H])(O)C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1/i7D,8D,9D,10D,11D,13D,17D,19D ADDUCT=[M-H]- PEPMASS=327.2781 COLLISION_ENERGY=40,50,60 RTINSECONDS=6.36 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=97 59.01387024 381226.59375 59.04722214 2594.8452148438 60.01727676 3054.2768554688 60.02014542 70273.15625 68.05871582 1495.3771972656 69.06791687 6326.4418945313 70.04090881 3525.37109375 70.07426453 8061.5581054688 71.01387024 19294.640625 71.04718781 12983.650390625 71.08049011 2541.0815429688 72.05343628 15904.356445312 73.05975342 3557.8425292969 73.67937469 1673.857421875 83.05025482 2877.3056640625 84.05657196 6718.0166015625 85.06295776 2871.8793945313 85.096138 2939.1857910156 86.06869507 1583.2650146484 94.07422638 2624.1137695313 96.09000397 1677.4326171875 99.0756073 2303.1767578125 100.933548 9079.98828125 104.2230759 1428.1885986328 109.0960312 2714.1704101563 110.1056061 5302.2934570313 111.0787659 1777.7283935547 111.112114 10092.485351562 112.118103 22079.62109375 113.0899963 1863.4392089844 114.0973206 1842.5979003906 115.9205627 1718.8538818359 119.0839157 2645.185546875 120.0899277 2571.4836425781 123.1118088 3575.1813964844 124.1181259 6791.8334960938 125.1243668 3065.6098632813 127.0737686 2890.5446777344 130.0952759 1773.9448242188 137.1277313 2112.28125 139.1431274 3233.9118652344 140.1130066 2837.5656738281 140.1493683 32776.76171875 141.1191406 3258.3229980469 142.1318359 19922.40234375 143.1352844 1800.9897460938 149.1276093 2616.8288574219 150.1333771 1962.7808837891 153.1586761 2549.2666015625 156.1475525 5802.2456054688 157.1171417 2836.8156738281 157.1539459 8216.740234375 163.1066437 1673.8343505859 165.1223297 8975.86328125 166.0952606 2428.5979003906 166.1287384 7131.1875 167.1742554 3801.4367675781 168.1444244 8531.74609375 168.1807556 6233.0546875 169.1168976 2155.6647949219 169.1506195 20383.494140625 180.110672 2554.3256835938 181.1173248 4231.4799804688 182.123703 3566.2985839844 182.1955566 2135.6975097656 183.1328278 2773.779296875 184.1391754 107244.765625 185.008255 2729.4943847656 185.1425018 3233.7165527344 186.1547394 2207.3454589844 187.160614 6872.291015625 188.1669159 3290.484375 195.202301 10335.434570312 196.208786 9142.9541015625 208.212677 2651.9475097656 209.2177429 9677.1826171875 210.2245331 16641.591796875 211.2301941 6209.7421875 212.1341705 2625.3166503906 213.1416016 8264.2431640625 214.148056 7183.1743164063 216.2207642 1430.0281982422 222.2251892 1722.1885986328 226.8044434 1571.2088623047 236.2398987 12626.58203125 237.2462616 22134.0546875 264.2711487 19193.939453125 265.2775879 66384.6875 283.2877197 4445.3017578125 290.2498779 3772.2985839844 291.2566528 2842.3811035156 292.97229 1602.0034179688 299.2840881 2554.9899902344 308.2609863 11470.756835938 309.2677307 43091.53125 327.1813049 5570.451171875 327.2780457 19464.431640625 END IONS BEGIN IONS SPECTRUMID=511 NAME=LTE4-d5 (LMFA03020090) SMILES=C(=O)(NC)[C@@H](N)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCC([2H])([2H])C([2H])([2H])[2H] FORMULA=C23H32D5NO5S INCHI=InChI=1S/C24H40N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22(21(27)16-15-18-23(28)29)31-19-20(25)24(30)26-2/h7-8,10-14,17,20-22,27H,3-6,9,15-16,18-19,25H2,1-2H3,(H,26,30)(H,28,29)/b8-7-,11-10-,13-12+,17-14+/t20-,21-,22+/m0/s1/i1D3,3D2 ADDUCT=[M+H]+ PEPMASS=445.2779 COLLISION_ENERGY=12,22,32 RTINSECONDS=2.36 CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=80 51.31635284 1595.8120117188 57.72642136 1812.3065185547 67.05428314 2425.9025878906 67.26979828 1687.0126953125 71.04946136 1867.5107421875 79.05431366 3969.6032714844 87.04404449 9317.5908203125 88.11713409 1607.1313476563 91.05422211 5994.6635742188 93.06993103 7869.8984375 97.06481934 3853.8249511719 99.0440979 3389.8635253906 100.1170425 1948.5830078125 105.0698776 15138.951171875 106.0764694 1919.1900634766 107.0854645 2961.4448242188 114.132515 2001.7717285156 115.0389862 11138.385742188 117.0699158 3273.1018066406 119.0855103 19780.515625 121.1012573 1900.5831298828 122.027359 1658.6645507813 125.059845 7899.5126953125 126.1324005 1686.8256835938 128.148468 2383.7802734375 131.0856018 4502.7373046875 133.1013184 8379.4013671875 135.0805054 3577.8032226563 139.0755005 2700.5241699219 140.147995 2036.0230712891 143.0699615 2201.6721191406 147.6775818 1503.2280273438 151.0756531 2696.1052246094 152.1482849 2916.9597167969 153.091156 3364.4826660156 154.1637115 4868.3896484375 155.070755 1947.1414794922 157.0857239 1536.1541748047 157.1011963 1977.6694335938 166.1638641 4552.6147460938 168.1795044 2132.4658203125 171.1163483 1865.8481445313 178.1638641 4103.6245117188 180.18013 2726.7687988281 181.101593 2395.2912597656 182.1952972 4327.5263671875 183.3496857 1568.6423339844 185.0961609 2455.3317871094 185.1325836 1641.1643066406 191.2297668 1539.7115478516 192.1796112 5752.8530273438 194.1951599 154848.859375 199.111496 3008.7409667969 204.1791382 2052.8732910156 206.1950836 1938.7542724609 208.2111664 3840.8046875 209.1320496 1735.8100585938 210.2266541 4423.1840820313 213.1286011 1923.8531494141 213.1580658 1604.6981201172 216.0042267 1609.2581787109 216.9434204 1947.7587890625 217.1225128 2318.1652832031 222.1893768 1521.7178955078 227.1435547 2972.8530273438 231.1376648 4201.912109375 231.8451691 1542.9976806641 240.2006989 5601.4467773438 244.2116241 1973.4171142578 244.9685211 1661.4699707031 246.2263489 5458.171875 258.2114868 5780.6987304688 260.2423096 3015.7160644531 262.8427734 1559.7652587891 270.2265015 10660.838867188 288.2367249 14649.353515625 306.2476196 95354.5390625 324.2582092 38163.25390625 377.9578552 1594.8627929688 445.2770081 9282.6162109375 END IONS BEGIN IONS SPECTRUMID=512 NAME=14,15-LTD4 (LMFA03020032) SMILES=C(CCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCCC)(=O)O FORMULA=C25H40N2O6S INCHI=InChI=1S/C25H40N2O6S/c1-2-3-12-15-21(28)22(34-19-20(26)25(33)27-18-24(31)32)16-13-10-8-6-4-5-7-9-11-14-17-23(29)30/h4,6-10,13,16,20-22,28H,2-3,5,11-12,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b6-4-,9-7-,10-8+,16-13+/t20-,21-,22+/m0/s1 ADDUCT=[M+H]+ PEPMASS=497.2680 COLLISION_ENERGY=12,22,32 RTINSECONDS=1.66 CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=111 53.5388298 1436.6945800781 56.03665924 1494.5173339844 56.8360939 1773.7666015625 62.29237366 1673.0313720703 67.05418396 9692.2802734375 69.06991577 2144.384765625 71.0491333 2157.5256347656 71.08556366 43161.08203125 76.02159119 1791.0654296875 79.05406952 3259.0947265625 81.06983185 11228.1015625 83.91937256 1702.0982666016 85.0647049 2286.4614257813 85.60961914 1685.6121826172 91.05417633 9636.5908203125 93.06970978 5993.85546875 95.08539581 4772.9370117188 99.04409027 1667.7935791016 99.08040619 50579.99609375 101.0596085 2009.4168701172 105.0696945 5383.7299804688 107.0857544 2016.3942871094 117.0698776 12072.650390625 119.0855331 12332.383789062 121.0647125 2881.3181152344 121.1012192 3169.1027832031 127.1118622 3977.8630371094 128.6412354 1623.9095458984 129.06987 9362.1416015625 131.0855103 16071.365234375 133.1009674 2834.0397949219 135.0806732 2756.1157226563 135.1168671 2727.6242675781 137.0960541 3380.2919921875 137.1324158 4491.7392578125 139.1116486 2515.9907226563 141.0700989 4329.0297851563 141.1275482 6688.2465820313 143.0853729 12749.543945312 145.1012115 32302.005859375 147.0804443 7365.4536132813 147.1163483 2470.1213378906 149.1321869 1893.9075927734 151.1117096 4775.2646484375 153.1277008 2903.9660644531 155.0860138 2434.6809082031 155.1069183 5557.8725585938 155.1429138 5661.0556640625 157.1011505 10361.538085938 159.0724945 2114.220703125 159.079895 7796.6743164063 159.1169128 16414.970703125 161.0961914 3675.5786132813 161.1325836 2971.3254394531 162.0220032 5669.1982421875 163.0757141 2074.1008300781 165.091156 5164.197265625 167.0855713 2846.1618652344 169.1012268 58248.75 169.1105194 3391.9621582031 171.0697174 1606.8565673828 171.1168518 7522.7055664063 173.1325684 4333.787109375 175.1116638 6166.2290039063 175.1481171 5084.6508789063 179.0484314 30641.79296875 181.1013489 7480.8134765625 183.1170959 8642.869140625 185.096283 10161.041992188 185.1324768 44265.9765625 187.1117401 72611.9609375 187.1483002 3760.0720214844 193.1223297 6048.66796875 195.1168213 3986.0639648438 197.1326904 1902.7209472656 199.1116943 5818.1743164063 199.1485443 5949.69140625 201.1273499 10631.66015625 201.1640015 2948.0588378906 203.1430817 22647.1796875 203.1778412 1755.2042236328 205.1222992 199160.671875 209.1325684 6066.0844726563 213.1277313 5028.880859375 217.1226807 2582.9614257813 217.1588898 7171.2060546875 219.1378632 16863.90234375 219.7643585 1884.4027099609 221.1532135 2106.9033203125 227.143631 4514.4047851563 231.1381989 5041.7075195313 235.1689758 8122.1899414063 239.1795502 4858.4877929688 241.1954803 9958.0341796875 245.1548309 2831.6926269531 255.1743622 4812.1318359375 255.2110138 3574.4235839844 257.1923218 1811.7420654297 259.2055969 5003.009765625 265.1948547 17871.22265625 265.2230835 1823.4219970703 273.2208557 4720.4155273438 274.1687927 1766.4156494141 283.2056885 69700.484375 301.216217 242222.046875 319.2268066 42414.8671875 332.4089966 1777.4222412109 419.4327698 1968.3629150391 429.8925781 1509.0452880859 479.2577209 12078.84375 497.2680359 34299.29296875 END IONS BEGIN IONS SPECTRUMID=534 NAME=8-iso-PGE2 (LMFA03110003) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2178 COLLISION_ENERGY=30eV RTINSECONDS=11.38 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=213 50.0111 3400 50.3513 6500 52.5552 2900 53.0286 6900 53.4287 6500 53.9654 1900 54.0016 5700 54.8732 4200 55.2584 4200 55.9201 4400 56.1389 7400 56.1577 5300 56.1618 22000 57.0331 310000 57.1972 9600 57.3482 6400 57.856 6500 59.0123 850000 59.3301 4400 60.7871 3400 61.927 5700 62.0201 6700 62.2039 6400 62.5065 3000 64.1515 1900 64.9724 1800 65.0382 280000 65.446 5300 66.198 4800 66.3396 2000 66.5658 3100 67.0538 580000 67.0567 8700 67.1956 5100 67.3207 4400 67.8014 120000 69.0332 27000 69.6059 2000 70.4304 6400 71.0124 9600 71.049 6700 77.0628 2300 77.7376 3500 80.0254 28000 81.0332 99000 81.0696 16000 81.9688 2200 83.0488 220000 85.028 190000 85.8223 3700 86.4896 3600 87.0437 38000 92.274 34000 93.0332 72000 95.0487 820000 97.0279 9200 97.0645 180000 97.8092 8000 99.0435 2700 99.8151 9300 102.9326 8800 103.0715 7700 106.041 84000 107.0488 620000 107.0853 2900 109.0567 7700 109.0589 8500 109.0644 2300000 109.0721 34000 111.0437 12000 111.0801 210000 112.4156 7200 113.0597 26000 113.0957 3000000 114.5699 8500 119.0486 45000 120.0567 27000 121.0645 740000 122.036 4000 123.0801 230000 125.0593 77000 125.0959 40000 126.9322 6100 127.0751 56000 127.1119 4800 129.08 6600 131.0486 10000 133.0646 44000 135.0802 1100000 135.0901 4800 137.0958 390000 137.4611 6500 139.1116 9300 145.0649 41000 146.9598 5300 147.0804 51000 149.0956 7600 149.1325 24000 151.1111 13000 152.1607 7100 155.6063 2700 157.0654 10000 157.1007 31000 158.0725 81000 159.0803 640000 160.028 3900 160.0876 66000 161.096 590000 161.1322 2600 163.099 20000 163.1116 1400000 163.1218 6900 163.1481 200000 165.1281 3100 171.1169 270000 172.0886 230000 173.0961 670000 174.1039 970000 174.9543 5300 175.096 25000 175.1117 4600000 175.1272 28000 175.1461 6000 176.0826 10000 177.0548 3700 177.1273 55000 179.4093 2400 183.1018 240000 185.0961 76000 185.1167 140000 186.1038 81000 187.1118 530000 188.1198 320000 189.0922 160000 189.0988 8500 189.1275 17000000 189.1632 39000 190.1354 27000 191.1433 860000 193.1594 12000 195.1017 230000 197.1176 49000 199.111 25000 200.1201 31000 201.1282 13000 202.1358 2900 203.1082 21000 203.1436 370000 203.1795 3900 204.1148 620000 204.5685 8300 205.1232 14000 206.1305 1000000 207.082 3600 207.1019 1500000 207.138 78000 209.1179 360000 209.1542 61000 212.2915 7000 213.1284 25000 214.1347 18000 215.1073 52000 215.1435 79000 216.1512 13000 217.1253 360000 217.1591 1800000 218.1305 54000 219.1023 280000 219.1379 9300 221.1178 370000 223.1337 85000 227.4362 11000 228.15 3200 229.159 290000 229.1955 24000 230.1669 42000 231.102 210000 231.1384 14000 232.1444 8700 233.118 1100000 235.1093 35000 235.1335 3700000 235.1699 190000 239.1649 86000 240.102 4600 243.1754 350000 251.1307 5900 253.1954 340000 255.1751 96000 256.1826 3100 259.9286 8900 269.1914 310000 271.1282 9900 271.1458 260000 271.1581 150000 271.2066 39000000 271.2554 150000 271.2672 280000 271.2849 19000 271.3021 3600 273.186 74000 279.1754 30000 285.1847 4200 287.2047 3200 289.2168 470000 290.428 7100 291.1971 93000 297.1861 460000 299.348 4600 315.1964 7500000 333.1758 8500 333.207 6400000 337.8214 10000 END IONS BEGIN IONS SPECTRUMID=547 NAME=18-epi-18-F3t-IsoP (LMFA03110357) SMILES=C(CCC/C=C\C/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CC)(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-15(21)12-13-17-16(18(22)14-19(17)23)10-8-6-4-3-5-7-9-11-20(24)25/h3,5-6,8,12-13,15-19,21-23H,2,4,7,9-11,14H2,1H3,(H,24,25)/b5-3-,8-6-,13-12+/t15-,16+,17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2179 COLLISION_ENERGY=30eV RTINSECONDS=8.41 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=237 51.086 1200 51.9177 1400 53.1595 1300 53.7616 1500 53.97 1300 54.0858 1100 54.1283 1200 55.6552 1100 55.6802 1500 57.0331 79000 57.9244 1300 58.4185 1500 58.5132 1400 59.0023 1900 59.0123 130000 59.8815 1600 60.0628 1500 60.6746 1300 61.8464 1300 61.9867 3200 62.6408 1300 64.3447 1500 64.8232 1200 65.0381 1600 66.7526 1500 67.7848 1600 68.2676 1300 68.5239 1400 69.0331 49000 71.0123 330000 71.0186 1700 71.0487 140000 73.0278 5300 73.1987 1400 75.7737 1700 78.2559 1400 79.9673 1600 81.0333 7000 81.1473 1800 83.0487 170000 83.0532 2700 83.7854 1700 85.0275 1800 85.0644 44000 87.0074 7500 87.7766 2100 87.8044 15000 90.0008 2000 91.0539 9600 92.2748 1600 93.0331 2500 93.0695 40000 94.4322 1400 95.0487 40000 95.231 1300 96.9587 20000 97.0644 86000 99.0072 1600 99.0436 9600 99.0796 1800 101.4807 2200 105.0695 8200 106.5172 1700 107.0851 89000 108.2615 1500 109.0643 93000 111.0435 1900 111.08 84000 112.9842 1800 113.0593 20000 113.0959 8700 115.5447 1600 117.0696 3200 119.0488 3700 119.0852 45000 121.0643 16000 121.1005 47000 123.0801 110000 123.0878 1500 125.0957 46000 127.075 8800 129.0544 6500 129.0907 2800 130.9426 2100 131.0852 7700 133.1007 48000 133.5793 1300 134.0724 2400 135.0801 56000 135.1163 2600 137.0956 50000 138.0673 140000 139.0752 5300 139.1114 3100 141.0907 100000 143.1062 58000 145.1012 13000 146.9596 13000 147.08 1900 147.1169 7500 148.0055 1600 149.0956 44000 149.1324 4600 151.1115 85000 153.0792 5400 153.0908 300000 153.1269 6300 155.0703 4900 155.1075 1900 157.1005 6300 159.1166 46000 160.0872 2200 161.0953 2000 161.1322 16000 163.0752 47000 163.1115 41000 164.083 5100 165.0908 110000 165.1269 17000 167.1066 94000 169.122 49000 170.8479 1600 171.1164 5500 173.1323 29000 174.9548 9800 175.1112 9000 175.1481 29000 176.6237 1500 177.0909 26000 177.1271 42000 177.1634 4900 179.107 3700 181.1221 6800 183.1378 4000 185.1324 11000 186.3928 1800 187.1116 2100 187.1328 1800 187.1481 92000 189.0904 2300 189.1277 9800 189.1634 6600 191.1431 120000 192.0322 1600 193.122 8600 195.1373 2800 199.1483 75000 201.0424 1700 201.1642 2100 203.143 20000 205.1245 12000 205.1589 360000 207.138 6000 208.1467 2100 211.1331 220000 211.1511 6400 213.1295 1900 213.1493 3200 213.1641 340000 214.9856 6300 215.0916 9300 215.1433 2000 215.18 42000 217.123 1900 217.159 86000 217.1953 34000 219.1383 33000 221.1194 2300 221.1539 300000 223.1323 5200 225.1646 2900 227.1799 160000 229.159 3800 231.1388 250000 231.1746 200000 233.1541 360000 233.1885 2600 235.133 12000 236.8739 4900 238.8892 14000 239.1441 4800 243.1387 30000 243.1751 13000 245.1543 2800 245.1642 9500 245.1907 610000 245.2096 4200 245.217 2400 247.1343 2000 247.1704 51000 249.1233 5400 249.1492 790000 251.1647 23000 253.1754 2000 253.1958 460000 256.8994 2100 257.1266 3700 257.1544 490000 257.1824 5200 259.1699 77000 261.1497 92000 261.1857 400000 263.2017 71000 269.1889 4600 270.1483 1500 271.1704 300000 271.2065 370000 273.1503 3300 275.14 2500 275.165 580000 275.1957 7500 277.1805 30000 279.1689 9700 279.1967 280000 287.2013 82000 289.1808 1700000 289.2079 23000 293.1757 78000 297.1857 810000 302.4094 1600 305.2135 5700 306.0413 1800 307.1635 5500 307.1913 1300000 307.2267 5800 313.1814 3000 315.1965 680000 325.5845 2000 328.1817 1600 333.2071 630000 351.0742 2300 351.1296 19000 351.1471 9600 351.2175 6700000 351.288 9600 351.305 9600 374.8664 1600 END IONS BEGIN IONS SPECTRUMID=581 NAME=PGA2 (LMFA03010035) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2072 COLLISION_ENERGY=30eV RTINSECONDS=13.88 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=228 50.2853 1400 50.3643 3000 53.8342 1700 53.9293 1900 54.1398 1800 56.1618 4200 57.0331 360000 57.0358 5500 59.0123 800000 59.7945 1400 61.9868 2000 63.935 3300 65.0381 230000 65.2046 2900 65.9393 5800 67.0537 400000 67.2585 1500 67.6341 3900 67.7688 1700 67.8013 28000 69.0331 44000 70.7567 2100 70.8204 1900 71.0123 26000 71.0487 8400 73.028 6500 73.8187 3600 74.107 3800 74.4777 1300 75.8012 1500 80.0253 52000 81.033 130000 81.0695 22000 83.0486 190000 83.1022 1700 83.2057 1900 85.028 110000 85.0646 17000 86.7414 2000 86.7705 2400 87.0072 99000 87.0438 15000 92.2746 20000 93.033 75000 93.3101 4000 94.8372 3500 95.0486 590000 96.958 1800 97.028 13000 97.0643 170000 99.0437 35000 99.08 4600 106.0409 130000 107.0487 490000 107.0851 14000 107.1848 4100 109.0565 7000 109.0576 16000 109.0644 1800000 109.072 32000 111.0435 15000 111.08 210000 112.9842 190000 113.0594 62000 113.0956 2800000 113.1074 10000 116.2495 2500 119.0488 79000 120.0564 21000 121.0557 4500 121.0644 640000 121.2994 2300 122.0355 6500 123.0444 2400 123.0799 190000 125.0593 73000 125.0957 29000 127.0749 30000 127.1102 2500 131.0487 37000 133.0644 95000 134.0722 11000 135.0801 800000 135.0895 7100 136.0512 16000 137.0957 430000 139.0771 4300 139.1111 20000 143.0697 9300 145.0494 4600 145.0645 72000 147.0326 1900 147.0437 10000 147.0802 100000 147.116 3200 149.0962 5000 149.1325 29000 150.0668 3000 151.1115 15000 151.6971 2100 157.0645 20000 157.101 33000 157.7062 2500 158.0725 120000 159.0803 460000 160.0882 100000 161.0959 400000 161.1324 4100 162.1035 5100 163.0747 2700 163.0975 11000 163.1115 950000 163.148 130000 165.0912 5200 165.1284 2500 171.0799 23000 171.1167 210000 172.0881 100000 173.0959 410000 173.1326 5800 174.1038 540000 174.1184 6900 174.9553 2100 175.0788 2600 175.0958 21000 175.1116 3100000 175.1271 4900 175.1458 1900 177.1274 94000 180.9112 4100 183.1016 120000 185.0963 98000 185.1166 110000 186.1036 92000 187.1117 500000 188.1197 290000 189.0915 110000 189.1274 7500000 190.1351 43000 191.1431 900000 191.1606 9100 192.1149 3200 193.1582 22000 195.1017 65000 197.0805 5600 197.1175 35000 199.112 44000 200.12 66000 201.0915 2700 201.1274 42000 201.1628 5200 203.1066 14000 203.1431 290000 203.1806 5900 204.1146 650000 204.129 3500 205.1217 9300 206.1303 700000 206.148 8100 207.1018 600000 207.1381 46000 207.1745 2300 209.1178 190000 209.1538 15000 213.0919 14000 213.1279 45000 214.1354 46000 215.1071 41000 215.1432 64000 215.8243 2100 216.1515 35000 217.124 400000 217.1589 1100000 217.1803 9200 218.1305 55000 219.102 110000 219.1372 8400 221.1177 220000 223.1332 29000 227.1458 3100 229.159 210000 229.1952 23000 230.1669 38000 231.1019 110000 231.1744 7200 232.146 26000 233.118 170000 235.0979 7900 235.1091 8600 235.1334 2400000 235.1707 62000 235.8043 4100 239.1645 44000 241.158 17000 242.167 15000 243.1748 240000 253.1957 260000 255.175 78000 259.2139 4700 265.4182 2000 269.1908 260000 271.1455 78000 271.1577 3400 271.2065 13000000 271.2553 22000 271.2672 73000 271.2846 4500 273.1856 45000 279.1745 26000 286.5827 1800 287.1136 53000 287.2017 4800 289.1873 4700 289.2173 140000 291.1962 82000 296.1864 5100 297.1855 230000 297.7141 3400 307.3206 3100 315.1595 4600 315.1963 1700000 315.2255 5800 333.169 4100 333.2068 1400000 333.2469 4100 333.2667 2500 357.413 1900 358.1198 5300 END IONS BEGIN IONS SPECTRUMID=582 NAME=PGD2 (LMFA03010004) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2179 COLLISION_ENERGY=30eV RTINSECONDS=12.04 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=189 52.6352 2900 54.5423 1800 54.5903 1700 56.1619 22000 56.5015 3400 57.0331 62000 59.0123 720000 61.2961 3800 61.9871 3100 62.984 3500 63.7097 3300 64.8978 3800 65.0382 89000 65.2981 1400 65.6772 2100 67.0539 33000 67.8015 69000 67.9004 5700 68.3808 2900 69.0331 29000 69.3231 2300 70.5644 4700 71.0124 49000 71.0488 3800 72.9422 5200 73.4482 1700 75.1399 1900 78.2737 4100 80.0253 3400 80.5501 3900 80.6806 3500 81.0332 77000 81.0696 97000 81.4299 1800 83.0488 160000 83.4206 5100 83.5349 4300 84.8979 1700 85.028 15000 85.0643 10000 85.8213 4400 87.0437 1800 89.3775 1900 92.2741 14000 95.0488 420000 95.3377 1900 96.2566 4700 96.9588 2800 97.0645 130000 97.8521 5200 98.628 3700 99.0434 3600 99.0802 1800 99.7008 2700 101.0593 100000 102.4235 4200 106.041 89000 107.0489 290000 108.0567 3600 109.0645 230000 111.0437 16000 113.0595 7700 113.0959 24000 113.3471 5000 119.0489 74000 119.0852 73000 121.0645 780000 121.4773 3600 123.0801 140000 123.664 3400 124.0517 3400 125.0595 25000 127.075 27000 131.0488 37000 133.0645 50000 134.0722 9700 135.0802 450000 139.0755 5000 144.057 3600 144.7427 3100 145.0647 99000 146.9604 5400 147.0802 130000 147.1165 34000 149.0597 11000 149.1323 20000 153.091 35000 158.0725 790000 158.0854 8500 159.0805 140000 160.0882 420000 161.0962 410000 161.1323 15000 163.1118 35000 163.1481 79000 163.767 5000 164.1174 1800 165.1274 7000 168.7941 5700 171.0804 44000 171.1167 180000 172.0898 6500 173.0962 190000 174.1041 110000 174.9551 2200 175.1118 180000 177.1264 10000 185.0961 19000 186.1042 33000 187.1116 450000 188.1197 54000 189.0923 160000 189.0992 41000 189.1275 22000000 189.155 65000 189.1633 150000 190.1342 18000 191.1067 79000 191.1436 66000 193.1588 33000 197.095 4300 199.1114 11000 200.1196 24000 201.128 33000 203.1433 1400000 203.1729 1600 203.1807 1800 205.122 15000 205.1591 25000 206.1301 16000 207.1021 120000 207.1383 66000 209.1181 26000 213.0916 7900 213.1278 8100 215.0895 3500 215.1076 320000 215.1426 150000 217.0867 150000 217.1239 3700 217.1591 750000 217.1798 5700 219.1368 2100 221.1533 21000 223.9807 5200 226.0986 2100 228.1521 6200 229.1594 170000 229.1964 14000 230.1668 16000 231.102 400000 231.137 11000 233.1179 4700000 235.1337 230000 235.1684 7800 241.1594 6800 242.1668 6700 243.1752 290000 245.1181 23000 251.1282 29000 253.1955 120000 255.1753 59000 256.1834 3900 269.1906 140000 270.7299 5100 271.1279 12000 271.146 170000 271.1583 130000 271.2067 25000000 271.2555 110000 271.2679 150000 271.2846 32000 271.3022 5000 273.1856 8200 274.0262 5300 276.3911 2800 287.2008 5200 288.9018 5300 289.2173 240000 297.186 500000 313.6982 1900 315.1965 4200000 315.3245 1800 325.9052 5500 333.2073 380000 336.2928 6100 347.8022 5700 351.2171 2000 354.7084 5800 END IONS BEGIN IONS SPECTRUMID=592 NAME=14-epi-14-F4t-NeuroP (LMFA04010102) SMILES=C(CC/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+/t17-,18+,19-,20+,21-/m1/s1 ADDUCT=[M-H]- PEPMASS=377.2333 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=110 52.8246 17452.804688 57.0345 32649.414062 59.0138 225231.46875 65.0397 39166.617188 67.0554 27322.505859 69.0345 102461.429688 71.0138 315461 74.9504 20414.123047 81.0347 51536.738281 83.0502 244025.65625 91.0553 24260.203125 93.0346 116307.492188 95.0502 88212.890625 97.0658 115531.28125 105.0709 74541.320312 106.0424 69279.765625 107.0502 143371.75 109.0658 142149.09375 109.1023 50126.160156 110.0372 158871.5 111.0453 50073.121094 111.0815 84531.703125 115.0551 24602.597656 117.071 50184.679688 119.0502 95851.320312 121.0658 64108.535156 121.1021 57170.472656 123.0451 32470.576172 123.0815 137936.65625 128.063 20778.65625 131.0866 96301.257812 132.058 63160.765625 133.0659 136278.59375 133.1023 146177.15625 134.0736 21897.650391 135.0815 73616.257812 135.1179 33604.554688 136.0529 23171.070312 137.0972 92283.578125 143.0867 109920.632812 145.0661 41335.46875 146.0734 21163.650391 147.0813 23399.285156 147.1178 95727.945312 149.0609 20980.527344 149.0972 172093.90625 151.0765 60169.503906 151.1129 431804.53125 155.0713 80055.960938 157.0871 291303.53125 159.0815 70442.390625 159.118 228775.953125 161.0972 636871.625 163.113 82809.0625 165.1287 35770.667969 167.1078 173068.546875 169.0867 22035.416016 169.1021 108929.546875 173.4754 101596.921875 174.9717 20736.765625 175.1128 36322.628906 177.0922 138305.96875 177.1283 153639.375 179.0717 51612.777344 179.1078 821798.625 181.0868 25638.648438 183.1032 33576.484375 185.0975 28968.107422 187.0767 22302.822266 187.1129 207506.640625 189.1284 24574.679688 193.1232 32877.828125 195.1026 294597.6875 199.2825 19809.382812 202.1367 22237.158203 203.1076 126809.882812 203.1436 35824.320312 205.087 793715.375 205.1235 88323.695312 207.1025 103220.992188 213.0922 45771.578125 217.1598 27234.378906 221.1184 201765.75 223.0972 41171.78125 224.1054 257324.71875 229.1608 18484.677734 231.1027 527480.4375 243.175 36585.28125 243.2112 31520.916016 249.1133 113467.796875 250.1207 43041.910156 250.5278 19344.234375 253.1959 82434.820312 267.1233 25192.390625 271.2067 275415.3125 279.2117 161866.625 284.5701 17908.619141 287.202 51180.996094 289.2179 80358.34375 297.1867 28531.6875 297.2223 141122.328125 305.2126 57393.292969 309.1736 30895.386719 315.1967 219607.03125 315.2318 34688.976562 323.2019 53348.527344 333.2071 465103 341.2121 153819.421875 359.2223 153032.359375 377.2332 6610224 END IONS BEGIN IONS SPECTRUMID=593 NAME=14-F4t-NeuroP (LMFA04010106) SMILES=C(CC/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+/t17-,18-,19+,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=377.2333 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=117 57.0345 32910.953125 59.0138 260327.59375 65.1353 16316.060547 69.0345 96694.421875 71.0138 235741.8125 73.0294 25883.386719 79.6122 19314.554688 79.9585 19487.683594 81.0345 23036.921875 83.0502 261049.9375 91.0552 43335.339844 93.0345 98953.484375 95.0502 103594.515625 96.96 32627.181641 97.0659 82158.898438 105.0709 55877.523438 106.0423 82681.820312 107.0502 102628.960938 107.0867 23938.769531 108.058 26947.201172 109.0659 95745.867188 109.1023 33953.421875 110.0372 140689.390625 111.0453 51241.476562 111.0816 67853 115.0552 26417.367188 117.071 58966.335938 119.0461 19915.478516 119.0502 111559.484375 119.0867 22778.480469 121.0658 65565.421875 121.1021 34543.917969 123.045 34372.300781 123.0815 148567.171875 131.0865 75797.25 132.0583 57774.738281 133.0659 115975.21875 133.1022 143911.0625 134.0737 34145.367188 135.0814 70031.054688 135.118 53272.789062 137.097 65839.492188 137.1027 19540.480469 143.0867 101291.320312 145.0659 40911.449219 145.1022 33867.335938 147.118 94508.507812 149.0972 150351 149.1334 27580.25 151.0764 68768.046875 151.1128 387722.375 153.843 20279.849609 155.0715 90274.6875 157.087 347805.40625 159.0816 73596.34375 159.118 226709.484375 161.0972 741966.875 161.1334 20390.265625 163.1129 65123.835938 165.1284 22260.347656 167.1077 169817.3125 169.1024 83861.09375 171.1179 18843.345703 172.6071 21327.736328 173.4697 103057.773438 175.1131 41974.355469 176.1214 17395.373047 177.0922 122574.695312 177.1285 228007.796875 179.0713 30517.423828 179.1077 709843.625 181.087 24562.771484 183.1028 21796.285156 185.0969 21556.988281 187.0764 28147.119141 187.1128 223471.40625 193.1242 25272.945312 195.1027 340765.0625 201.7486 19620.574219 203.1077 125668.40625 203.1438 25400.259766 205.087 689006.9375 205.1234 73103.453125 207.1026 91622.15625 213.0923 26644.005859 215.1803 20774.884766 216.894 17267.525391 217.1595 23555.955078 221.1183 188109.765625 223.0979 65753.984375 224.1055 193213.703125 225.0333 16439.294922 225.1648 23945.0625 231.1026 449667.75 231.1151 31134.326172 239.1287 24115.666016 241.1963 30070.121094 243.175 42916.917969 243.2118 23929.96875 249.1133 108184 250.1204 49506.855469 253.1965 56273.488281 269.1906 22447.001953 271.2067 263749.59375 279.2117 117426 287.2014 63251.875 289.2003 20146.322266 289.2168 65213.503906 297.2222 156690.5 305.2122 80360.148438 309.1733 50870.355469 315.1965 235339.46875 323.2018 51424.871094 333.2071 364463.03125 341.212 143775.078125 359.2229 151825.796875 377.2332 6086898 END IONS BEGIN IONS SPECTRUMID=628 NAME=18-epi-18-F3t-IsoP (LMFA03110357) SMILES=C(CCC/C=C\C/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CC)(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-15(21)12-13-17-16(18(22)14-19(17)23)10-8-6-4-3-5-7-9-11-20(24)25/h3,5-6,8,12-13,15-19,21-23H,2,4,7,9-11,14H2,1H3,(H,24,25)/b5-3-,8-6-,13-12+/t15-,16+,17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=124 57.0345 43501.703125 58.7152 6281.200684 59.0123 12599.135742 59.0138 164140.5625 65.0396 8415.768555 69.0345 38933.734375 69.8427 6292.693359 71.0138 138275.53125 71.0502 71177.015625 73.4956 6721.831055 81.0345 31991.904297 83.0502 324564.65625 85.0659 20602.945312 85.1573 6012.083008 87.2556 6460.579102 91.0552 24955.464844 93.0346 12804.130859 93.071 15842.161133 95.0503 24092.787109 97.0658 34898.921875 105.0709 19880.445312 105.5179 7355.34082 106.0424 12334.274414 107.0503 13681.878906 107.0866 38296.023438 109.0659 71655.992188 111.0815 51272.632812 113.0971 8918.881836 117.0708 8074.129883 119.0502 12878.693359 119.0866 28506.365234 121.0659 21393.398438 121.1022 38966.5625 121.8269 6402.771484 123.0815 134507.40625 125.0971 43308.65625 130.2679 6656.766602 131.0867 24316.552734 133.1024 19855.941406 134.0738 16736.242188 135.0816 56114.507812 135.1178 9336.568359 136.9365 6209.53418 137.0972 39341.511719 138.0686 76264.8125 139.0768 11331.78418 139.1131 9713.008789 141.0921 57248.003906 143.1079 20228.287109 145.1021 19484.521484 147.0817 18844.660156 148.0899 9442.066406 149.0972 61809.496094 149.1337 11749.313477 151.1128 40875.421875 153.0921 196473.65625 155.1078 6604.231445 157.1025 6196.795898 159.118 20609.246094 159.611 7416.343262 161.1332 11966.390625 163.0765 17401.796875 163.1129 27857.318359 165.0921 39343.667969 165.1284 11578.005859 167.1077 56775.722656 169.1235 12391.044922 173.1333 20920.814453 173.4681 16151.746094 173.4771 24426.988281 175.1491 12433.84082 177.092 6524.151367 177.1284 24674.099609 177.1646 7609.530762 179.108 8555.681641 183.1393 7811.062988 185.1334 11304.05957 187.1491 43852.378906 189.1285 10020.901367 189.1651 14330.876953 191.1441 39171.0625 195.1392 10724.023438 199.1491 24655.277344 203.1441 13551.462891 205.1233 10684.970703 205.1598 102640.234375 211.1341 51443.164062 213.1282 8672.164062 213.1648 84429.835938 215.1803 11097.255859 217.1598 18625.046875 217.1962 11928.96582 219.1038 7077.205566 219.1389 9668.62793 221.1547 87896.898438 223.134 6890.402344 227.1805 49008.5625 231.139 65523.855469 231.1755 41676.496094 233.1547 157044.734375 245.1911 127920.460938 247.1706 12391.09668 249.1495 142704.140625 251.1647 10308.038086 253.1962 100174.515625 257.1547 96299.75 259.1704 13835.571289 261.1501 14547.716797 261.1861 86170.226562 263.2014 8930.510742 268.5884 6887.87793 271.1704 60494.5625 271.2066 52784.40625 275.1653 112508.164062 279.1966 52823.183594 283.1996 7673.562988 287.2018 22776.570312 289.1809 276551.40625 293.1753 12842.114258 297.1861 136468.78125 307.1914 197826.25 315.1965 134472.609375 333.2071 170133.65625 351.2177 3896964.5 END IONS BEGIN IONS SPECTRUMID=623 NAME=Maresin 2 (LMFA04050004) SMILES=C(CC/C=C\C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2228 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=107 51.1667 5882.812988 54.095 6647.041016 57.0345 18135.876953 58.0059 48290.140625 59.0137 283053.21875 59.0155 9519.80957 65.0396 10928.318359 67.0553 22401.275391 69.0345 258352.21875 71.0137 21255.837891 71.2525 6725.330078 73.0294 101315.546875 74.8354 6290.871094 80.0267 7121.916016 81.0711 6551.492676 83.0501 48686.863281 85.0294 11300.894531 91.0553 15639.141602 91.652 6533.835449 93.0346 17458.044922 93.0708 47224.875 95.0501 141410.078125 97.0659 8448.670898 99.0451 14753.416992 105.0709 20240.042969 106.0423 18483.367188 107.0865 44073.292969 108.058 12385.416992 109.0658 15731.102539 109.1021 10223.254883 113.0606 8272.191406 114.9628 7460.481445 115.0553 16435.542969 117.0708 32572.037109 119.0501 20641.84375 119.0865 66234.359375 121.0658 25266.677734 121.1022 177507.359375 123.0814 35851.933594 124.523 6497.702148 125.4329 6631.818359 129.0708 8582.920898 130.9498 5990.054688 131.0349 20497.416016 131.0864 26372.148438 133.0973 7658.464844 133.1022 111468.921875 134.0736 261740.09375 135.0813 8997.510742 135.1182 12120.772461 137.0972 22980.748047 139.0759 6837.082031 141.0712 6875.865723 143.0715 10938.570312 143.0869 15266.756836 145.0658 14212.060547 145.1021 15055.765625 147.0815 55911.859375 147.1178 548639.25 149.0607 18533.751953 149.0971 118840.367188 151.1128 71926.21875 155.0866 10418.433594 157.1023 10012.375977 158.0737 8128.963867 159.0814 20568.414062 159.1106 12020.762695 159.1179 312015.1875 160.0893 391778.9375 165.0925 9358.149414 167.1077 249224.046875 169.102 9004.40625 171.0817 22527.136719 171.118 22360.367188 173.0972 607471.25 173.473 50700.269531 175.1128 17576.033203 177.092 68084.109375 177.1284 453533.875 181.1229 8924.249023 183.139 9288.814453 184.6868 6567.881348 185.0972 17579.712891 187.1128 104558.546875 187.1491 21146.080078 188.1206 132127.625 189.0921 7168.913574 189.1285 27157.345703 191.1077 218191.828125 193.1233 92258.648438 203.1077 195978.890625 205.1237 37205.023438 213.0922 6887.046875 219.103 14186.277344 221.1183 811803.5 231.1026 14471.456055 232.1105 870439.5625 243.176 15078.422852 249.1133 81471.984375 279.212 169852.78125 297.2227 96611.226562 315.2326 8874.897461 323.2021 26124.546875 341.2126 35783.757812 342.2603 7088.171875 359.171 25310.660156 359.2231 167935.0625 END IONS BEGIN IONS SPECTRUMID=640 NAME=12S-HHTrE (LMFA03050002) SMILES=C(=C/C/C=C/C=C/[C@@H](O)CCCCC)/CCCC(=O)O FORMULA=C17H28O3 INCHI=InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1 ADDUCT=[M-H]- PEPMASS=279.1965 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=8.14 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=9 59.0137 87000 113.0971 22000 135.1179 64000 163.1492 34000 179.1077 110000 189.1649 38000 217.1961 69000 261.1859 80000 279.1966 76000 END IONS BEGIN IONS SPECTRUMID=654 NAME=17(18)-EpETE (LMFA03000004) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=9.8 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=8 59.0136 42000 71.05 44000 215.1805 39000 255.212 46000 259.1705 25000 273.2226 23000 299.202 26000 317.2126 42000 END IONS BEGIN IONS SPECTRUMID=1083 NAME=ent-9-F1t-PhytoP (LMFA02030015) SMILES=C(CCCCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m1/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=-20 - -30 RTINSECONDS=5.23 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=13 118.8923 156670 137 105000 137.3 30000 171.0478 1111700 237.1058 273330 247.0594 185000 263.0571 111670 265.1386 1126700 273.1072 883330 283.1543 1623300 291.1521 460000 309.1143 196670 327.23 341670 END IONS BEGIN IONS SPECTRUMID=698 NAME=7(RS)-ST-delta8-11-dihomo-IsoF (LMFA04020530) SMILES=O[C@H]([C@H]1O[C@@H](C/C=C\CCCCC)[C@H](O)C1)/C=C/C(CCCCCC(=O)O)O FORMULA=C22H38O6 INCHI=InChI=1S/C22H38O6/c1-2-3-4-5-6-9-12-20-19(25)16-21(28-20)18(24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=397.2598 COLLISION_ENERGY=30eV RTINSECONDS=12.74 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=207 50.738 5300 51.3638 3600 51.765 3500 52.2599 4100 52.5213 1600 52.5784 5800 52.6554 5500 55.6092 3200 55.6415 5400 56.368 5300 57.0331 270000 58.0038 43000 59.0123 270000 60.9916 19000 61.993 5900 63.677 1600 64.212 5900 65.7686 1500 66.0222 1900 67.7262 4100 69.0332 16000 70.8964 7400 71.0124 77000 71.0491 12000 71.1069 5900 72.9918 3900 73.028 110000 74.3139 6300 75.0245 4200 76.3945 6500 77.5176 7100 81.0332 1900 83.0126 6700 83.0486 160000 83.1253 1800 85.028 470000 86.6653 7200 87.0071 1800 90.7937 4000 90.9322 31000 92.275 22000 93.0332 6200 95.0122 7400 95.0487 270000 97.0278 26000 97.0644 480000 97.8409 1900 99.0436 49000 99.0801 49000 99.3144 150000 99.3204 16000 101.4541 7700 102.9317 8100 106.443 4800 107.0487 7600 108.1244 4000 109.0278 23000 109.0644 51000 109.6378 7500 110.036 27000 111.0436 81000 111.0803 44000 112.9841 6700 113.0227 7500 113.0592 18000 113.0957 50000 113.2431 7800 119.3637 6900 121.0644 89000 123.0803 8400 125.0591 9200 125.9405 7200 127.0746 2100 127.1114 38000 129.0543 32000 133.0282 6600 133.0648 17000 135.0802 140000 135.1166 8100 137.0596 4600 137.0959 100000 139.0749 100000 139.1114 150000 143.0528 7400 143.0615 7100 143.07 2000000 143.0814 17000 145.1463 6900 146.9219 80000 147.0803 8700 149.0839 15000 149.0959 1600000 149.1322 230000 149.9357 22000 151.0752 22000 151.1114 160000 153.0897 5400 153.1271 47000 155.1065 100000 157.0858 1100000 157.0969 5300 157.1218 21000 161.1323 5300 163.0748 11000 163.1114 280000 165.0909 210000 165.1274 150000 167.1064 270000 167.143 160000 169.0859 220000 169.0997 10000 169.1221 260000 171.1014 19000 174.9543 30000 175.0751 72000 175.1114 230000 175.905 4800 177.0912 8200 177.1272 140000 179.143 35000 181.086 720000 183.0851 9500 183.1016 1300000 187.1118 57000 188.0436 4600 191.1066 150000 191.1433 11000 192.9282 68000 193.0693 9800 193.086 1400000 193.104 14000 193.1228 15000 193.9255 16000 195.1017 850000 197.1534 100000 199.0968 56000 201.1123 2800000 201.1275 13000 201.5049 7900 207.1022 170000 209.0979 18000 209.1176 2100000 209.1334 10000 209.1481 2500 211.0968 2400000 211.1129 11000 212.5653 4700 213.0915 13000 213.1123 20000 217.1591 49000 219.1023 220000 219.1748 41000 221.1176 68000 223.0954 7000 225.0787 2100 225.1126 120000 227.1282 730000 229.1078 300000 231.1023 170000 231.1223 3100 235.1697 89000 237.1129 450000 239.1272 8600 243.1235 34000 245.1135 17000 245.139 2200000 245.1906 32000 247.3484 2100 248.9021 2300 249.1127 87000 250.1207 8500 255.1238 6200 262.1022 5400 263.1659 22000 263.2012 30000 267.1229 25000 281.176 52000 287.5752 8700 299.238 320000 308.4055 2100 317.2493 18000 342.1718 8100 343.228 350000 351.2136 4100 356.7472 5200 359.2218 8300 361.2383 540000 379.2008 3600 379.249 1000000 385.296 7400 397.0331 7200 397.0587 16000 397.0902 23000 397.1207 130000 397.1515 390000 397.1732 330000 397.2593 55000000 397.3457 310000 397.3674 400000 397.3979 110000 397.4281 6900 397.459 26000 397.4966 3300 398.0911 8800 398.1031 2800 398.4393 9700 411.2567 5300 END IONS BEGIN IONS SPECTRUMID=699 NAME=Tetranor-4R-4-F4t-NeuroP (LMFA03110358) SMILES=O[C@@H](CCC(=O)O)/C=C/[C@H]1[C@@H](C/C=C\C/C=C\CC)[C@H](O)C[C@@H]1O FORMULA=C19H30O5 INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-15-16(18(22)13-17(15)21)11-9-14(20)10-12-19(23)24/h3-4,6-7,9,11,14-18,20-22H,2,5,8,10,12-13H2,1H3,(H,23,24)/b4-3-,7-6-,11-9+/t14-,15-,16+,17-,18+/m1/s1 ADDUCT=[M-H]- PEPMASS=337.2024 COLLISION_ENERGY=30eV RTINSECONDS=7.94 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=198 51.8209 2000 55.5007 2500 56.2307 1300 57.033 150000 57.0658 1500 58.659 1200 59.0123 110000 61.159 1600 62.8997 1500 65.0382 10000 65.137 1400 67.0174 3000 67.0538 28000 67.2803 1300 67.7546 2400 67.9534 1400 68.5526 2300 69.033 250000 71.0089 2600 71.0123 390000 71.0162 4200 71.0487 410000 71.0526 4500 73.028 59000 75.5076 1600 76.3381 1500 77.3415 1400 79.243 1300 81.0331 27000 83.0122 5700 83.0487 170000 85.0281 45000 85.0644 27000 87.0075 5200 89.3627 1400 89.5813 1400 91.0539 36000 92.2744 8400 93.0332 17000 93.0695 27000 95.0487 160000 95.0852 37000 96.9586 13000 97.028 20000 97.0644 77000 99.0437 21000 101.0093 23000 101.0229 4300000 101.0335 7700 101.0368 12000 105.0691 5300 106.0411 9200 107.0487 14000 107.0852 4800 108.0564 10000 108.3101 1500 109.028 1500 109.0644 120000 110.0358 2300 111.0437 9700 111.0801 69000 111.1506 1500 112.9384 1700 113.0593 8100 115.0386 200000 116.927 16000 119.0487 12000 119.0858 1600 120.0562 2100 121.0644 64000 121.1007 11000 123.0439 14000 123.0713 6200 123.0801 380000 125.0593 9300 125.0957 19000 125.4352 2700 127.0387 43000 129.0695 2000 131.085 54000 133.0495 1700 133.0644 13000 133.1009 5700 134.0722 15000 135.0803 42000 135.1165 20000 137.0955 12000 139.0386 7500 139.0748 3300 141.0543 11000 141.0906 24000 143.0842 1900 143.1068 2000 145.1008 16000 147.08 53000 147.1066 2700 147.1166 52000 148.0879 47000 149.0602 5700 149.0959 360000 149.1322 73000 151.1115 120000 153.0906 5800 154.9577 2300 159.0804 5000 159.1167 4300 160.088 6500 161.0955 16000 161.1325 32000 162.9817 9000 163.1115 23000 163.1481 1900 165.0909 2800 165.1271 37000 166.0628 5400 166.0989 13000 166.641 1400 167.0702 8500 167.1064 21000 167.2721 1600 167.887 1600 170.0958 2000 171.9486 2300 173.0962 10000 173.1323 91000 174.1034 4500 175.0745 5100 175.1113 8400 175.1482 99000 176.1199 9300 177.1273 840000 177.1433 6100 182.9532 6100 185.0809 31000 185.1323 20000 187.1121 3400 187.147 3200 188.1202 11000 189.1271 13000 190.135 4900 191.1431 210000 192.0775 7600 193.1584 2800 193.2111 1500 197.0789 2100 199.1482 94000 200.2117 1700 200.88 130000 200.9704 10000 201.1278 20000 201.1639 120000 202.1358 6700 203.1433 620000 203.1793 140000 205.7639 1600 206.972 45000 213.1642 170000 215.144 9000 216.1513 8400 217.159 270000 219.1741 15000 221.1178 1700 222.8642 1900 224.8894 2600 229.1594 51000 229.196 11000 231.1749 1800000 231.1923 10000 239.1801 320000 239.1985 2500 245.1555 1900 247.1698 390000 249.1856 34000 251.6849 3200 255.1753 15000 257.1552 64000 257.1907 910000 257.2181 3200 263.1646 8600 265.1579 3400 265.181 80000 268.8673 10000 273.1497 6900 273.1853 24000 275.1359 3000 275.1651 270000 275.1971 16000 283.1697 97000 293.142 7500 293.1757 840000 293.2107 2000 301.1809 190000 319.1628 5600 319.1912 460000 319.2302 7600 334.3695 1800 337.202 1800000 349.2599 2100 END IONS BEGIN IONS SPECTRUMID=731 NAME=9(Z),13(E)-12-HODE (LMFA02000446) SMILES=C(CCCCCCC/C=C\CC(O)/C=C/CCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,11-12,14,17,19H,2-8,10,13,15-16H2,1H3,(H,20,21)/b12-9-,14-11+ ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.88 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=12 183.1152 1550700 211.1286 33793 228.8865 104830 234.8817 47586 244.8489 25172 246.9217 56897 251.0226 53793 254.9579 105860 266.9712 184480 274.9212 203100 277.1644 411720 295.1197 4168300 END IONS BEGIN IONS SPECTRUMID=243 NAME=10-hydroxy-12Z-octadecenoic acid (LMFA02000345) SMILES=C(C(C/C=C\CCCCC)O)CCCCCCCC(O)=O FORMULA=C18H34O3 INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11,17,19H,2-7,9-10,12-16H2,1H3,(H,20,21)/b11-8- ADDUCT=[M-H]- PEPMASS=297.2000 COLLISION_ENERGY=18 RTINSECONDS=8.72 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=58 56.97 390 68.76 1879 80 2781 89.11 251 92.47 1087 93.17 2416 93.8 814 95.28 456 109.27 1378 111.11 15360 112.54 273 113.19 3779 119.19 4037 124.82 2377 128.36 3870 129.3 5036 131.11 14430 132.94 1081 139.01 44620 141.01 75370 141.51 2326 144.88 8443 147.75 941 149.49 1436 151.26 1633 152.83 7273 154.68 35 155.99 1866 166.98 291800 178.36 1898 178.88 1692 181.02 1755 184.96 43920000 187.78 1924 188.51 1904 191.39 278 193.39 2421 202.43 2319 206.89 580 208.5 1094 221.22 1110 222.92 2521 227.76 1640 229.2 2029 231.24 10360 239.83 2557 241.36 2378 243.45 1621 251.24 7612 253.45 7775 259.1 3859 260.99 30980 265 880 267.85 261 268.55 949 279.03 3113000 294.99 313500 297.02 56060000 END IONS BEGIN IONS SPECTRUMID=796 NAME=20-HETE (LMFA03060009) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.9 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=13 191.2 60625 245.2037 264380 253.2 11875 257.09 141880 271.2167 26875 273.1079 218130 275.1922 496880 278.9494 207500 289.1455 365000 291.0126 181880 298.95 243130 301.1326 1217500 319.1503 6768100 END IONS BEGIN IONS SPECTRUMID=833 NAME=8-iso-PGE1 (LMFA03110002) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.37 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=13 176.9357 66923 210.8643 146920 221.0195 96923 235.0782 1804200 248.9187 70385 268.7949 53846 270.9256 216540 273.1333 605770 292.9039 142690 317.1645 5470400 332.9691 64615 335.167 938850 352.9714 248080 END IONS BEGIN IONS SPECTRUMID=646 NAME=(+/-)14,15-EpETrE (LMFA03080005) SMILES=C(/C=C\C/C=C\CCCC(=O)O)/C=C\CC1OC1CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10- ADDUCT=[M-H]- PEPMASS=319.2278 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=11.03 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=15 57.0344 39000 59.0137 280000 99.0814 130000 113.0971 310000 121.1021 110000 139.1127 120000 149.1335 22000 175.1492 280000 203.1804 74000 207.1391 34000 219.139 310000 257.2276 380000 275.238 41000 301.2175 380000 319.2281 530000 END IONS BEGIN IONS SPECTRUMID=647 NAME=14(15)-EpETE (LMFA03000003) SMILES=C(CCC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,12-3-,13-10- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=10.15 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=9 59.0137 51000 121.0658 41000 175.1492 24000 207.139 130000 219.139 36000 248.1418 28000 255.2118 38000 299.2018 24000 317.2123 55000 END IONS BEGIN IONS SPECTRUMID=936 NAME=9(Z),13(E)-12-HODE (LMFA02000446) SMILES=C(CCCCCCC/C=C\CC(O)/C=C/CCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,11-12,14,17,19H,2-8,10,13,15-16H2,1H3,(H,20,21)/b12-9-,14-11+ ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.88 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=3 183.0543 3913800 277.1678 788750 295.201 5213800 END IONS BEGIN IONS SPECTRUMID=972 NAME=15-hydroxy-linoleic acid (LMFA02000316) SMILES=C(CCCCCCC/C=C\C/C=C\CC(O)CCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h4,6,10,12,17,19H,2-3,5,7-9,11,13-16H2,1H3,(H,20,21)/b6-4-,12-10- ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.05 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=3 223.1214 13847000 277.1675 8231400 295.2149 18377000 END IONS BEGIN IONS SPECTRUMID=980 NAME=16-B1-PhytoP (LMFA02030004) SMILES=C(CCCCCCCC1C(=O)CCC=1/C=C/[C@@H](O)CC)(=O)O FORMULA=C18H28O4 INCHI=InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 ADDUCT=[M-H]- PEPMASS=307.1915 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.74 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=8 199.1127 145000 223.055 443750 235.0875 1091300 246.9483 147500 266.9365 773750 286.9636 383750 289.1415 390000 307.1734 2258800 END IONS BEGIN IONS SPECTRUMID=1703 NAME=12-HETE (LMFA03060088) SMILES=C(/CCCC(=O)O)=C/C/C=C\C=C\C(O)C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=80 50.23058319 1658.6190185547 55.39282227 1530.2545166016 57.03463364 8241.0361328125 58.40441132 1907.0352783203 59.01387405 118750.90625 59.18441391 1788.7197265625 61.34668732 1851.1983642578 67.05542755 8039.7485351563 69.03465271 20243.03515625 71.01395416 4576.1357421875 81.07102203 5596.0512695313 83.05027008 5654.1259765625 91.05542755 1971.8344726563 93.03445435 2162.3991699219 93.07110596 3394.4462890625 93.15151215 1781.6873779297 93.9282074 1624.1369628906 101.1598511 1692.9274902344 101.2034302 2033.9285888672 105.0712051 2512.8071289063 105.9386139 1635.4339599609 107.0866623 31110.59765625 108.1522293 1509.3973388672 109.0660019 1831.5704345703 114.1235962 1999.2463378906 117.0711441 5808.1108398438 119.0867157 6053.3876953125 121.1024628 3324.7575683594 127.0353775 1613.9619140625 127.1130371 4142.6103515625 128.3186951 1828.6754150391 130.5810394 1725.2557373047 133.1022797 7995.53515625 135.0816956 3655.3212890625 135.1180115 60214.5625 136.8947601 3896.3674316406 139.1129456 30989.146484375 139.9084625 3604.6701660156 145.1023712 4405.5561523438 149.1337128 3336.8115234375 151.1492615 3376.509765625 153.0922852 6123.1313476563 153.1286316 19020.73046875 160.9532318 1605.0368652344 160.9621582 1950.5960693359 161.0971375 9828.8974609375 163.0769196 3642.1328125 163.1130219 65092.58203125 163.1494141 6361.1743164063 165.0921478 4105.5283203125 177.0922241 7291.6752929688 177.1652679 5269.9360351563 179.1078033 364724.5625 180.1162567 9679.7880859375 181.1232452 4945.4321289063 189.1651764 6035.36328125 191.1813507 1740.7470703125 193.1590881 1882.7810058594 203.1806793 45907.77734375 207.1027222 17253.759765625 208.1105652 79806.5078125 215.1808472 3082.3564453125 223.0979462 1970.0344238281 224.1036072 1700.0678710938 229.1962585 19834.732421875 230.7827606 1503.1273193359 240.1005402 5991.5732421875 255.2121124 2479.22265625 257.2276001 174407.75 271.2072449 5407.3559570313 275.2385559 15335.49609375 283.2071838 6806.6596679688 291.2324829 5222.6176757813 301.2174683 205389.140625 302.2202148 1724.2357177734 305.0117798 1760.1380615234 317.3851624 1801.3833007813 319.2280579 367024.5625 320.2316284 5026.7680664063 342.5741577 1724.5246582031 END IONS BEGIN IONS SPECTRUMID=1073 NAME=20-HETE-d6 (LMFA03060082) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])CCO FORMULA=C20H26D6O3 INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-/i11D2,13D2,15D2 ADDUCT=[M-H]- PEPMASS=325.2655 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.8 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=4 281.124 218000 295.0714 152000 307.2 152000 325.2166 2900000 END IONS BEGIN IONS SPECTRUMID=1116 NAME=Maresin 2 (LMFA04050004) SMILES=C(CC/C=C\C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2228 COLLISION_ENERGY=30 RTINSECONDS=15.84 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=107 53.54563141 2126.4646 58.00548553 4152.32666 58.64797211 1986.121948 59.01247787 2338.14917 59.01333618 48063.57813 65.47714233 1891.349487 69.03414154 20861.21094 71.01343536 5009.274902 71.13250732 1909.295532 73.02915955 10346.89355 73.90401459 1957.955322 77.24827576 2189.321289 78.47457123 2263.449463 81.42623138 2373.381836 81.88860321 2008.169678 83.04982758 2305.796143 86.17860413 2259.755615 89.0796814 1959.740967 89.25010681 1994.475464 91.23856354 2844.103027 93.07076263 7911.402832 93.67073822 1981.894165 95.05004883 6216.839844 97.06591034 2058.690186 100.5944595 1942.428711 101.0605545 1851.526611 105.0707245 2987.890381 107.0863876 3409.269531 111.7545624 2195.154785 112.9853439 5020.741211 115.4746704 3027.750244 116.3197327 2031.019287 119.0864182 5220.090332 119.7935181 2314.615479 121.0655518 2494.665771 121.102005 19813.21875 123.0813217 3263.298828 123.9022446 2187.852051 129.0330505 2543.872559 131.0863037 2675.44165 131.2862701 2039.893188 133.1019287 11123.42383 134.0734406 33791.45313 143.4178314 2086.904053 147.0813141 4451.459473 147.1175995 48899.44922 149.0969086 8734.890625 151.1125793 8329.598633 157.3808289 2332.852051 159.0813599 2179.741211 159.1174164 26472.83203 160.0890045 48012.84766 161.1329803 2150.63623 162.2428131 1989.849609 163.7947388 2227.908691 165.0917358 3572.385986 167.1072693 9291.810547 169.1018219 2405.166016 171.1174774 2887.129395 173.096756 40695.22656 174.9919586 15881.43359 177.0916138 8029.126465 177.1280975 32298.62891 181.4736176 2123.776123 183.6203308 2210.758789 184.8830566 2293.787598 187.1124268 9121.40625 188.0313873 2065.980957 188.1201782 6342.219727 189.1282043 3567.101074 191.1073914 10056.04199 193.1230774 8424.359375 194.9278107 7761.734375 194.9372559 20423.04492 194.9553375 5975.222656 199.2958374 1923.936768 201.0250549 36398.28125 203.1075745 10177.23438 205.28685 2174.733398 212.2236023 2628.577148 217.0025482 115558.9844 217.2239685 2282.627441 218.0059662 3438.838135 221.1176453 20052.24609 232.1100006 25139.26367 235.0198364 2276.449707 249.112854 8776.521484 250.9935455 3967.887451 254.985733 4216.321777 270.9992676 2260.046143 276.9316406 4597.679688 276.9402771 15202.28418 278.987915 5171.686035 279.2114563 11511.15723 290.9857483 2753.654541 297.2225342 3219.618896 298.9942932 3203.305664 318.9804077 12167.62012 319.0001831 4193.23877 323.2009888 2286.608887 333.8606873 2336.605957 338.98703 11791.5459 339.0059509 4343.500488 341.0242615 2497.39917 341.2111511 2914.350342 358.9934998 8212.849609 359.22229 9284.073242 END IONS BEGIN IONS SPECTRUMID=1117 NAME=Neuroprotectin D1 (LMFA04040001) SMILES=C(CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2228 COLLISION_ENERGY=30 RTINSECONDS=13.92 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=106 50.74962616 2308.842529 53.25511551 2535.110352 53.4958992 2370.097656 55.01266861 2679.766357 55.4281311 2392.976563 55.87563705 2661.91748 55.94938278 3086.127686 57.03413773 4500.263184 58.49538803 2820.866211 59.01343918 41469.75781 59.53141785 3262.710938 59.96704483 2652.769775 66.38957214 2598.971436 67.14504242 2439.814453 68.26999664 2524.171387 69.03427887 3398.936768 71.11667633 2556.989746 71.72371674 2367.777344 73.89698792 2869.85498 73.89917755 3229.625488 78.67345428 2708.968262 80.40267181 3092.983643 81.88332367 2580.443848 83.05001068 2924.435547 86.51540375 2398.311768 87.75760651 2508.663086 91.23318481 2950.577148 93.03456116 118388.0234 95.04991913 3789.861816 97.06578064 3014.512207 99.24021149 2945.862305 102.2828445 3659.387939 107.086525 3668.543701 108.0581894 3725.785889 109.0657272 3414.586182 110.0372849 4472.196777 110.3970261 2416.160889 110.5385971 2862.357422 111.0814743 18829.6582 112.9855423 6327.282715 115.4663925 2535.804199 119.050148 8793.255859 123.0451508 47327.57031 123.0815506 3447.962158 127.1527252 2676.328125 132.0880585 3184.563721 133.6918488 2703.888672 134.0674438 2814.197021 135.0816345 6341.211426 136.052887 75897.66406 137.0607147 60569.86328 137.0971222 11489.44922 142.6325684 2734.775879 151.1126099 5004.779297 153.0920563 376192.1875 154.0112305 2791.028809 159.0815582 5041.814453 159.1179199 2778.901855 159.7956238 2587.064697 161.0971832 7777.6875 161.1333313 3753.886719 163.1125793 3413.353271 174.9924164 9991.082031 177.128418 7569.692383 181.0868683 8079.669922 186.3983612 3597.973633 187.1126862 3305.733154 187.781311 2537.118652 188.1206055 63128.67969 189.1284637 7402.512207 192.7243042 2581.887451 194.9281921 4466.833496 194.9333649 2967.369385 194.9374847 15629.7168 194.9557037 2861.795166 201.0253906 25053.24219 201.1285248 4562.541992 214.3969727 2780.677246 217.0030212 88754.53125 217.1598816 9335.473633 219.1390991 3498.418701 223.134201 3853.990967 227.1439209 3313.151367 239.3725586 3188.07666 243.139267 3676.297852 245.1547852 4905.664551 247.1341248 6006.452637 261.149231 5331.11377 261.7392883 2889.110107 270.999939 4204.057129 272.1416016 9872.539063 276.9319153 3971.578369 276.940918 9679.692383 278.9884949 2928.140137 279.2115479 2683.348389 290.1524658 4523.342773 290.9863281 2995.212158 297.2228394 7261.424316 298.994812 9885.036133 318.9811401 5167.01416 319.0002747 3245.80835 338.9879761 6140.745605 358.1178284 2917.072754 358.9762573 3894.833496 358.9934387 5993.183594 359.2227783 6999.762695 END IONS BEGIN IONS SPECTRUMID=1126 NAME=11,12-DiHETE (LMFA03060079) SMILES=C(CCC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h3-4,6,8-10,12-13,18-19,21-22H,2,5,7,11,14-17H2,1H3,(H,23,24)/b4-3-,8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=30 RTINSECONDS=14.99 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=99 51.51527023 3129.902588 56.81241989 3174.863525 57.03413773 11113.1123 57.48426819 2784.141357 57.78894424 2832.984131 58.00485992 6573.830566 58.00561523 43022.23047 58.72041702 3427.344971 58.98770523 3184.35083 59.01268387 6958.055176 59.01345825 60979.44922 64.22066498 2835.658936 69.03430176 4704.537109 71.01358795 4663.655762 73.02928162 81079.8125 73.15319824 3182.777832 75.85941315 2962.439697 80.80948639 3261.771484 81.89196777 3553.227295 81.89543915 2867.64502 85.0293808 5833.212891 85.78479004 3911.52832 95.0502243 3886.89209 99.13918304 3220.734863 102.2930145 3561.519043 102.294838 4055.122314 102.3260651 3154.070557 106.1074295 3435.593262 107.0865784 6339.071289 109.0657349 7363.345215 112.7096405 3350.880127 115.1531906 3085.097656 115.4815979 4064.438477 116.7887878 3073.540771 121.1021576 6525.113281 121.8090591 3449.37915 125.0607071 10316.92383 130.6272278 3181.878174 131.0865479 3486.828857 135.081604 3337.604004 135.1179199 8136.622559 137.0970001 3576.87915 139.0902252 2990.742432 139.1127472 14143.56543 145.2381744 3099.527344 149.0971375 70396.67969 150.8595276 3385.469482 151.1128845 6915.876465 153.1285095 4941.946289 158.5028534 3920.143311 160.4929657 2814.954102 163.1128082 42093.28125 164.1976166 2807.628662 165.1282196 3072.454102 167.1076965 867512.9375 168.0289459 3056.105469 168.1109619 12657.83984 169.1233215 7234.490234 169.8973083 2894.817871 172.8764801 3307.283203 176.9883728 3547.974121 179.1077271 29306.96094 181.1234589 18716.66602 182.0855408 2861.385986 185.9737854 3334.484131 186.9986877 3857.305908 189.0920258 6301.195801 192.9587402 5979.234375 195.1024628 5699.73584 196.9298248 3380.049072 197.1183167 71379.1875 202.1568909 3706.85791 204.0069733 3271.197266 205.2995148 3704.921143 207.1026306 39507.46484 207.1390686 13382.33984 208.1103973 8637.946289 210.9988098 4483.458984 212.8818817 3493.231934 225.1132202 38099.83984 226.9933777 3134.744629 231.005188 5965.722168 232.984436 3007.741211 252.2590942 3386.950684 255.2120972 18857.63477 266.9866943 8264.454102 273.2226257 6486.493652 274.9942017 6470.126953 275.6619568 3210.86377 286.9951782 4008.020752 294.9812317 16857.20703 295.0002747 5627.983887 299.2016907 10806.69629 301.43573 3530.027588 314.9878845 14906.16016 315.0064087 7126.737305 317.2122192 31736.00586 334.9940491 4457.733398 335.2229919 80661.99219 END IONS BEGIN IONS SPECTRUMID=1133 NAME=11-HETE (LMFA03060085) SMILES=C(O)(=O)CCC/C=C\C/C=C\CC(O)/C=C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=30 RTINSECONDS=21.44 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=87 50.293296813965 944.61920166016 50.594062805176 894.75170898438 51.027359008789 750.95556640625 51.80345916748 819.87268066406 53.190547943115 752.42041015625 53.832550048828 870.36511230469 54.134460449219 786.56964111328 54.384658813477 829.66937255859 56.96102142334 1068.0466308594 57.034172058105 2532.7846679688 57.522117614746 858.45623779297 59.013469696045 12717.94921875 60.387271881104 778.89434814453 68.995506286621 1387.3044433594 73.908744812012 757.23754882812 78.089698791504 863.59155273438 79.274726867676 780.57678222656 83.024932861328 814.13397216797 96.169830322266 865.75201416016 104.35531616211 929.53198242188 106.04110717773 4781.0561523438 106.72290039062 853.55798339844 110.1248550415 906.72741699219 112.98564147949 7975.78515625 114.93626403809 1280.1577148438 115.3071975708 965.25054931641 115.48203277588 818.44134521484 129.28440856934 797.14099121094 137.69789123535 867.69189453125 149.09715270996 13388.625976562 150.06723022461 7347.908203125 151.11288452148 3060.5417480469 167.10772705078 199181.71875 167.14410400391 2464.5541992188 168.11117553711 2222.3732910156 181.89395141602 831.07879638672 185.97348022461 4311.3901367188 188.41163635254 822.13104248047 191.65031433106 947.11633300781 193.15969848633 2006.0123291016 194.9737701416 2371.1772460938 194.98735046387 1646.2532958984 195.10304260254 2656.8288574219 196.97190856934 3144.0207519531 203.18103027344 1082.6397705078 204.98913574219 1509.6363525391 208.76139831543 797.21301269531 211.13414001465 1636.0235595703 212.70327758789 877.23101806641 214.99369812012 3691.8452148438 216.16828918457 969.59509277344 220.7869720459 926.22015380859 223.13374328613 1028.8441162109 230.98788452148 926.68890380859 231.00451660156 1291.2254638672 232.98419189453 2081.2265625 234.99952697754 1158.7678222656 235.78314208984 894.67022705078 236.97142028809 886.85620117188 238.99368286133 1349.8269042969 239.82080078125 823.02349853516 242.45472717285 855.28753662109 245.17292785644 971.34185791016 248.99609375 942.39331054688 250.99369812012 2016.1372070312 251.99526977539 1960.3284912109 254.98635864258 1963.7955322266 257.22772216797 2693.8520507812 258.99987792969 1970.2017822266 259.01919555664 1050.8679199219 263.17440795898 908.77709960938 274.89462280273 994.65490722656 275.23812866211 4832.8666992188 278.98623657227 10509.107421875 279.00534057617 1983.2172851562 290.9866027832 1175.6359863281 291.23342895508 2677.0417480469 298.97634887695 1965.2966308594 298.99298095703 8847.6083984375 299.01239013672 2066.0888671875 301.21755981445 6092.8159179688 318.98205566406 4593.7626953125 319.00003051758 2902.2783203125 319.03744506836 5365.7275390625 319.0983581543 1294.2291259766 319.22796630859 31203.599609375 325.21142578125 1057.5561523438 END IONS BEGIN IONS SPECTRUMID=1141 NAME=12S-HHTrE (LMFA03050002) SMILES=C(=C/C/C=C/C=C/[C@@H](O)CCCCC)/CCCC(=O)O FORMULA=C17H28O3 INCHI=InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1 ADDUCT=[M-H]- PEPMASS=279.1966 COLLISION_ENERGY=30 RTINSECONDS=16.39 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=67 57.034265841897 2234.0556030273 57.498611450195 385.51788330078 59.013431262744 53363.960205078 65.840339660645 400.80654907227 69.034675598145 403.30883789062 71.013643631378 4598.8389282227 73.152404785156 442.05667114258 74.069633483887 744.62768554688 80.374328613281 432.78338623047 80.602378845215 702.09613037109 81.887199401855 696.15673828125 95.576148986816 382.26174926758 96.96057479445 871.04260253906 99.081465092681 9534.0614013672 107.08630371094 1540.2407226562 112.66066741943 1098.5717773438 112.92235164043 1365.0556640625 112.98478698731 403.07431030273 113.02833557129 1049.7554931641 113.09703022055 25914.960998535 121.02914158604 2278.188659668 130.9924621582 464.1897277832 132.86779251549 5005.3450927734 133.10256278143 3009.8154296875 134.86500139443 5095.9677734375 135.11773334861 40327.902832031 139.1136568137 1762.9234008789 145.71997070312 916.87567138672 153.09307861328 566.41583251953 156.91229893271 3513.6247558594 159.24049377441 801.79760742188 161.09725952148 1409.5568847656 163.14914968002 19787.639343262 176.87809753418 880.02801513672 177.09329223633 509.79928588867 178.81482928358 4966.9358520508 179.10770096183 66672.972900391 180.81303062259 2586.5690307617 180.92326749655 9287.3729248047 188.92684936523 433.48425292969 189.164647242 27072.115966797 192.98956950134 1345.1260681152 210.99987607698 1546.5692749023 214.99223327637 605.87274169922 216.79194641113 1401.4254150391 217.17213439941 1350.6490478516 217.19603494561 51630.921630859 217.21813964844 2241.9260253906 218.98764218107 7151.9359130859 219.91873168945 472.32669067383 221.08197021484 456.85891723633 231.00686645508 526.76110839844 235.20661764061 7013.7659912109 238.99332862562 15788.303710938 239.01571407745 988.88354492188 243.17619943527 3189.8026123047 258.99957868023 13792.788330078 260.22937011719 497.04888916016 261.18598957384 61042.434570312 267.03448486328 869.55114746094 278.7109375 894.80847167969 278.98286542801 5172.3957519531 279.00978577862 7994.7589111328 279.12659457506 3555.0516967773 279.16201655922 3378.657409668 279.19631904823 44255.48034668 300.51086425781 493.55139160156 END IONS BEGIN IONS SPECTRUMID=1156 NAME=13,14-dihydro-PGF2alpha (LMFA03010079) SMILES=[C@H]1(CC[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H36O5 INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,15-19,21-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=355.2490 COLLISION_ENERGY=30 RTINSECONDS=10.07 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=88 51.32462310791 2419.19921875 55.885772705078 2975.8471679688 60.137733459473 2745.6408691406 61.081604003906 3159.1538085938 64.037223815918 2292.5573730469 70.62060546875 2683.1831054688 70.692001342773 2752.3303222656 74.30542755127 2758.8728027344 74.633270263672 2449.0217285156 79.29566192627 2503.3063964844 80.393196105957 2490.1882324219 80.658782958984 2520.3684082031 80.728004455566 2807.5197753906 83.843612670898 2635.0361328125 92.368492126465 2284.9741210938 92.476089477539 3115.3359375 93.135818481445 2911.10546875 93.402648925781 2669.7790527344 99.081512451172 4659.8276367188 102.2959060669 5146.1088867188 102.65958404541 2807.0551757812 104.83695983887 2517.6057128906 105.7033996582 2685.2072753906 108.99060821533 2624.4194335938 109.06586456299 4541.8310546875 109.49549865723 2641.8615722656 113.09707641602 18804.658203125 113.34290313721 2717.6083984375 113.99044799805 2694.505859375 115.48806762695 3403.0625 115.84768676758 2984.8801269531 120.546043396 2446.7277832031 126.43084716797 3334.0283203125 129.66888427734 2652.5461425781 131.39201354981 3097.2390136719 132.55850219727 2449.4750976562 139.69258117676 2667.3017578125 142.0458984375 2944.8234863281 147.11810302734 2577.3271484375 148.18362426758 2484.8796386719 148.9521484375 2565.3286132812 150.15080261231 2802.7629394531 150.64346313477 2292.888671875 154.07209777832 3427.60546875 154.95045471191 2591.7875976562 162.05313110352 2947.3095703125 171.01936340332 2570.1030273438 171.13903808594 6967.9331054688 175.1492767334 5692.6142578125 177.58050537109 2645.9057617188 193.15957641602 29822.87109375 206.46783447266 2509.0913085938 210.99882507324 11845.50390625 211.13401794434 5198.0268554688 212.20329284668 2795.5776367188 219.13888549805 24432.611328125 223.17042541504 4545.8178710938 226.99310302734 2943.5849609375 231.00477600098 16611.3515625 232.44284057617 3207.5366210938 237.14961242676 17641.662109375 247.36659240723 2727.1208496094 254.98849487305 3309.1579589844 263.23791503906 3026.3696289062 266.98651123047 3220.5400390625 267.23336791992 3759.1040039062 274.9948425293 4361.9711914062 275.23788452148 97339.2421875 283.22747802734 7780.36328125 291.23315429688 11627.635742188 293.2126159668 6035.705078125 293.24841308594 21597.658203125 294.98199462891 11583.072265625 295.0012512207 3014.7067871094 301.21685791016 15291.0703125 302.83407592773 7771.7944335938 306.9807434082 3387.5737304688 309.24356079102 6595.7509765625 311.22274780273 228737.390625 312.22647094727 3562.9609375 314.98916625977 4564.0712890625 315.00646972656 3212.3698730469 319.22778320312 56570.921875 337.23843383789 173300.90625 338.24240112305 3850.6606445312 354.98226928711 4353.6743164062 355.24887084961 1623587.625 356.25216674805 37127.13671875 END IONS BEGIN IONS SPECTRUMID=1160 NAME=13-HOTrE (LMFA02000029) SMILES=C(CCCCCCC/C=C\C=C\C(O)C/C=C\CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+ ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=30 RTINSECONDS=18.08 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=87 50.54309845 1468.825195 52.12478256 1550.34314 54.4883194 1428.761719 54.74324417 1795.453003 58.45301819 1390.841187 58.65687561 1465.758301 59.01343155 4750.28125 59.28469849 1734.606445 59.39253998 1624.434204 59.6476593 1670.251953 63.88027191 1431.666382 65.88197327 1690.547485 67.90159607 1546.751587 68.06015015 1473.526367 69.86540222 1626.23645 71.08192444 1787.261841 71.60307312 1650.244751 83.6272049 1967.356323 86.01087189 1662.308594 91.26488495 1796.79126 96.96006775 7537.543457 102.843895 1767.165771 106.0409622 2462.512451 108.3865738 2196.02832 111.0813293 4600.709473 112.9855728 2132.768799 113.0971375 3883.346436 116.9365997 1868.538818 117.2780762 1741.161011 120.2305603 1847.831909 122.2245789 1888.890381 123.9018402 8525.47168 131.4201202 2011.474609 131.6850433 1579.514526 146.2867432 1981.197998 152.1729126 1803.26123 155.9700012 1646.317383 167.1072693 3235.219238 169.1233826 2322.613525 179.107605 3026.355469 179.1439209 10112.24902 181.1232452 2026.455566 191.1075439 4661.063477 192.1155396 7356.940918 193.1595917 20273.90625 194.973526 42600.87109 195.138916 158896.0156 196.1466675 31796.88086 198.8628235 1761.233276 203.8687897 5026.507324 203.9392548 5977.277344 205.1232147 9542.580078 205.1595612 6396.840332 210.7524261 1710.238159 211.1339569 4752.390137 221.1545105 3337.213135 223.1338806 113568.0859 224.1415863 5927.012207 228.1365509 6366.640625 228.9899292 2063.282715 229.8793945 1880.031738 231.2117767 6584.019043 232.9839783 2181.641113 233.0029144 2945.986816 235.1346588 1607.784912 236.1059265 3417.689209 244.9839935 3677.540283 249.1858673 29490.20898 249.2223816 6309.167969 252.989975 4052.352783 253.0091705 3746.944092 256.1318359 8832.765625 259.6760559 1765.963013 265.2172852 11440.92285 272.979248 5532.180664 272.995575 9571.335938 273.0156555 3032.698486 275.2014465 102792.6641 276.2055969 2130.146484 292.8718567 2032.633301 292.9848328 10191.99707 293.0038757 3961.203857 293.0211487 3799.861572 293.1795044 59897.98438 293.2121887 472478.5625 294.2151489 7845.42627 302.8359985 3921.240479 END IONS BEGIN IONS SPECTRUMID=1161 NAME=13-Oxo-ODE (LMFA02000016) SMILES=C(CCCCCCC/C=C\C=C\C(=O)CCCCC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=30 RTINSECONDS=21.11 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=85 51.86534119 1562.831299 52.57048798 1358.434814 53.43958664 1716.826294 55.37094116 1688.976563 57.03414154 10299.42969 59.01264572 3090.442627 59.01342392 21631.61328 63.19613266 1662.077515 64.45533752 1591.927734 67.03806305 2098.973389 70.41242981 1611.338745 81.89360046 1720.568115 87.80810547 1951.607666 91.24695587 1977.108887 92.65988922 1605.876099 92.67520142 1631.460449 96.96005249 6926.821777 97.06589508 3149.571045 99.6696167 1640.147705 102.2972107 1624.016357 109.0658264 7617.429199 109.0693359 1745.5177 113.097168 201702.2188 113.8124695 1555.572266 115.4832535 2584.879639 116.8971786 1916.522705 125.0971375 2657.061279 130.9925537 1913.478882 131.393692 1768.460693 131.4806061 1824.743164 135.1178284 7698.664551 139.1128998 11297.00391 141.0921326 3931.57251 141.1286621 2114.10083 149.0971527 5598.605469 153.0920105 2135.640381 155.1076813 2704.304443 157.9195404 1935.268066 161.8407135 1722.960693 165.1283722 1976.559937 167.1077118 48143.93359 172.416153 1681.437378 177.1284943 13069.47754 179.1077118 43226.66016 180.5548096 1545.694336 183.3241882 1856.977295 192.1156921 9158.383789 192.9234772 7599.725586 193.1232452 3164.721191 193.1597595 21574.64258 193.9550323 1822.911377 194.9212036 3975.626953 194.9871979 1563.824341 195.1390533 36883.16406 195.1755524 5284.285645 205.0864258 1813.647217 212.2599945 1857.812744 221.1545563 7164.199707 221.1906586 1763.348633 232.9840851 2614.943848 233.0032196 3165.936035 235.1340637 2436.290283 236.1055603 5219.414551 237.0038757 1671.405151 244.9842377 3744.729248 249.1859741 27179.49805 249.2223816 58648.69141 249.7353668 1819.948853 252.9890747 7680.458008 253.0092926 2115.69165 272.9794312 9171.942383 272.9953918 9722.447266 273.0159912 3070.865234 275.2020874 11180.51367 278.533905 1810.82666 291.6265259 1992.42627 292.984436 13934.90234 293.0016174 7644.294922 293.021637 1977.985474 293.1801453 41270.59766 293.2123413 1129818.125 294.2154846 14172.55176 294.3194885 1764.689819 294.8112488 2547.003174 302.834198 4468.702148 END IONS BEGIN IONS SPECTRUMID=129 NAME=5-HETrE (LMFA03050028) SMILES=C(/C/C=C\CCCCCCCC)=C/C=C/C(O)CCCC(=O)O FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=321.1000 COLLISION_ENERGY=18 RTINSECONDS=11.76 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=74 56.93 61180 59 679200 60.71 3125 63.13 307 67.26 7195 69.05 9394 71 173000 73.15 458 82.94 8619 85.1 35490 90.58 1628 92.51 3091 93.11 48320 95.03 3740 103.18 2384 104.03 837 104.97 307 107.22 23740 108.89 9980 111.03 49610 112.72 173 115.04 5845000 121.26 1798 123.11 385 123.7 3648 125.45 1994 129.06 191400 135.46 1421 139.05 2031 143.24 1558 146.06 304 148.95 8822 150.17 1295 150.83 120 155.3 13580 156.95 3228 157.49 1580 162.95 17500 169.41 488 179.02 34850 179.56 2242 187.49 564 190.31 2659 191.44 760 193.25 1805 193.93 2346 194.5 1739 200.92 874 205.13 3529000 207.01 58610 207.54 2194 210.32 1279 217.11 9894 221.39 550 228.72 2516 231.18 169600 235.24 1862 247.01 1924 249.07 169900 256.55 142 259.15 2753000 263.96 1681 265.49 1091 267.16 3954 277.08 144300 277.65 2521 278.66 5140 284.98 28840 285.59 9451 292.66 5125 298.15 1170 303.09 2462000 319.13 4570 321.13 1023000 END IONS BEGIN IONS SPECTRUMID=1166 NAME=14,15-DiHETE (LMFA03060077) SMILES=C(CCC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,12-3-,13-10- ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=30 RTINSECONDS=14.76 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=93 51.54728699 2696.533691 51.90895462 3029.468506 53.24205017 3013.176025 57.0341835 5735.255371 58.00564575 42330.78516 59.01346207 47378.4375 59.98339844 3669.759033 60.77324295 3048.941162 69.03420258 4009.014404 69.85382843 2988.512695 73.02925873 86634.46875 74.26373291 2844.317627 76.85646057 3534.614014 80.86695862 3633.179443 80.91779327 3067.89917 81.89201355 3461.608643 83.0500412 8595.166016 85.02941132 4144.94873 94.05249023 3179.224121 97.06594086 6289.867188 101.4310989 3400.411377 102.293335 3099.076904 102.295372 4254.98877 104.5696487 3532.133789 106.0537491 3860.742432 107.0503922 4537.710938 109.0659103 19871.73828 110.0372849 3497.962891 111.0814819 12784.42871 111.9534988 2999.871582 121.0658035 11676.50879 125.0606918 9106.908203 125.0969162 3871.628174 127.0763626 77302.875 132.0355682 3253.711426 134.4488373 3122.494629 134.8647919 3339.916748 135.1177979 12379.67969 139.0763397 9388.257813 147.1179657 6163.847656 149.0970917 4558.508301 153.4026184 2948.734619 161.0974274 3834.897949 161.1336212 4224.886719 161.6544952 3312.02124 163.149231 51949.13672 175.1491089 6068.510254 176.9880524 3620.613281 179.1078186 7409.972168 185.1333618 6501.012207 187.1425171 3486.475586 189.1286163 19693.94727 189.5341797 3145.12793 191.1078949 13153.54883 191.1439667 6782.880859 193.1235046 6630.186035 193.1598511 8282.117188 195.0047302 4150.536133 201.1281738 3449.562256 203.144104 36214.49219 205.1235657 16169.12305 207.1390533 937301.75 208.1425171 13161.9209 209.1548615 10903.85059 219.1390686 26077.45898 220.147049 6688.566895 221.1548004 14278.05176 229.123764 3585.75 234.7619934 3916.336914 235.1339874 6512.168457 235.8939209 3797.072266 237.149765 42543.6875 246.9822235 3683.343994 247.1338806 19436.08203 248.1417542 22413.82422 249.1857452 4123.15918 255.2119293 22670.99023 263.7127075 3460.02002 265.1444702 40545.93359 266.9864197 8153.893555 273.2228699 9489.246094 286.276886 3307.018311 294.9818726 17171.08594 295.0003052 6000.851563 299.2016602 14032.58496 302.83078 3681.780518 310.9608154 3235.04126 314.9882507 14099.21582 315.0066833 6589.402344 317.2123108 36316.00391 323.9603882 3878.071777 334.9766846 3582.880859 335.2231445 132929.6094 END IONS BEGIN IONS SPECTRUMID=1169 NAME=alpha-15(16)-EpODE (LMFA02000041) SMILES=C(CCCCCCC/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/b6-4-,12-10- ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=30 RTINSECONDS=20.83 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=87 53.10371399 1111.162842 53.7270546 1105.069336 54.49038315 1030.337646 54.8261528 1351.95105 57.03410721 1261.254761 57.65188217 1175.692993 59.01343536 11662.36914 61.31580353 1130.066528 71.0499649 11007.68359 74.06791687 1071.145996 78.31315613 1180.276733 78.92951965 1163.288086 78.95868683 1724.323242 83.04989624 1347.852295 87.04491425 1719.985962 91.24983215 1824.063477 96.95995331 8832.417969 98.16517639 1147.687988 99.72380829 1111.403931 100.9130402 1226.075073 104.4589615 1138.283691 106.0409546 5317.518555 107.9407501 1421.02832 112.9854126 3567.983887 114.9361191 1509.420532 123.9020386 7051.068359 139.3860779 1184.814819 164.4781036 1231.483032 164.855072 1348.156738 167.2745514 1115.416382 167.8840942 1212.087646 174.9380646 1466.668823 177.1649628 2439.020752 181.5888214 1141.147949 191.1803589 2806.235107 192.115509 3876.107178 193.159668 9168.986328 193.7833862 1080.063965 194.973587 30508.79688 195.1389313 1573.108154 195.9766693 1267.954956 198.8621826 2102.809814 203.8688049 4028.498047 203.9393158 3388.924805 205.159668 1750.965698 207.9672394 1624.992188 209.1543884 8628.107422 210.9099731 5152.620605 215.6400146 1267.570435 217.1594238 2067.549316 220.1468811 1349.958618 221.1543579 9799.107422 223.1702118 25026.20313 231.2116699 9215.006836 232.9836731 1437.134155 233.0029602 1770.334351 233.1546021 3204.364014 235.1332855 1260.515381 235.1702271 115132.8359 236.1733093 1907.029175 237.1857758 2658.338379 242.9851685 1395.293091 244.9844971 1118.62561 247.5160065 1303.556519 249.1858673 12890.97266 249.2220459 1500.1073 251.1650696 2363.991943 252.891983 1296.03186 252.9896393 4812.997559 253.0090637 1519.990356 257.1908875 2446.363037 272.9790039 4366.500977 272.9955444 5635.394531 275.2015076 105690.4063 276.2044983 1483.654175 280.3470154 1221.958008 291.196106 1692.457275 292.872467 1365.718994 292.9833069 10849.60742 293.0028687 3709.387451 293.021637 2565.312256 293.1793213 74027.97656 293.2121887 143139.7344 294.1827087 1876.366577 294.2148132 1657.203979 302.8357239 2645.711426 312.0426025 1081.786377 END IONS BEGIN IONS SPECTRUMID=1197 NAME=19(20)-EpDPE (LMFA04000038) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30 RTINSECONDS=22.81 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=83 50.02171326 2946.698486 50.80353165 2697.668945 51.37849808 3164.112305 52.92591858 3273.312988 54.11222839 2866.193359 57.03412628 28205.82031 59.01266479 5323.033203 59.01343918 61046.01953 61.079216 2941.845703 65.03931427 3505.50293 67.0549469 3440.757568 71.0134964 7861.835938 71.04997253 70261.75781 75.53520966 3324.727295 77.96323395 3935.792725 79.62640381 3294.067383 81.88908386 4393.625 83.04999542 4364.771484 85.80499268 3443.796875 91.24008179 3607.32251 97.06589508 28650.78906 102.2909851 4643.914551 105.070755 4998.722168 107.0550461 3029.520264 107.0865402 18458.0625 111.0813751 3590.618896 111.5786285 3686.609619 112.7564392 3516.780518 114.645401 2920.179199 115.4760361 3603.440918 115.9974442 3815.611572 116.2464447 3133.86377 116.4371796 2710.884766 116.6864471 2548.003174 117.0708847 5505.432129 119.0303421 2916.010742 119.0864868 14660.50391 121.1021576 15479.81934 123.0814819 9684.712891 124.9373322 2985.280273 126.5973358 3161.308838 133.1022491 22533.83594 134.2584686 3236.564941 134.846756 3249.62085 135.1178436 8867.832031 136.4513092 3274.856445 145.1018982 4893.586914 147.1178589 10827.66016 149.1333923 3889.239502 159.1177673 9283.583008 161.0967865 4715.797363 161.1334534 6528.969727 163.076416 4179.424316 173.1335449 11913.38867 175.1488647 5708.585938 177.1605225 3328.144775 187.1491089 17758.47852 189.1647034 3672.658936 207.1389008 6815.311523 216.6226959 7403.110352 227.1805115 13763.05859 241.1962433 36287.14844 242.6882172 2978.585693 244.8171692 3179.454102 253.1966553 3320.54126 254.9865875 3122.143799 255.1755371 3660.48877 271.1706238 5465.621582 281.2274475 36013.22656 282.9813843 5312.280273 282.9999695 9380.579102 285.1860657 14181.11328 287.2015076 7378.271973 299.2380066 42077.44531 302.9862976 9511.279297 303.006073 4722.972656 322.9932251 8755.94043 323.0125122 4105.526855 325.217041 12639.90918 342.9804382 6421.799316 343.0004578 7118.719238 343.0186157 6092.889648 343.2276306 44957.76563 END IONS BEGIN IONS SPECTRUMID=1308 NAME=PGE3 (LMFA03010135) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=349.2020 COLLISION_ENERGY=30 RTINSECONDS=8.23 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=89 52.369499206543 1886.8572998047 58.646766662598 1864.6899414062 59.01343536377 7358.0830078125 67.054916381836 4343.482421875 67.40535736084 1699.9295654297 67.45573425293 1934.5170898438 68.544136047363 1967.4853515625 69.034378051758 1895.5244140625 70.525146484375 1720.0472412109 73.912673950195 3194.6975097656 81.023803710938 2404.5795898438 81.581886291504 1943.9484863281 81.897888183594 2400.1166992188 82.378204345703 1702.6337890625 84.324226379395 2113.5327148438 86.170974731445 2053.7365722656 87.942558288574 1877.9978027344 91.25048828125 2698.0021972656 95.050117492676 7135.07421875 98.81120300293 1801.166015625 102.30170440674 1849.8853759766 109.06576538086 11105.791992188 111.08142089844 5684.7529296875 113.64291381836 1946.0775146484 115.48684692383 2052.1892089844 115.48896789551 2557.2963867188 116.73780059815 1958.1925048828 121.06591033935 2775.0402832031 122.73217010498 2163.572265625 123.08150482178 3603.0595703125 135.08157348633 10215.189453125 137.09683227539 3123.033203125 144.96882629394 1919.4338378906 148.29563903809 2258.1926269531 159.08152770996 3605.6274414062 161.09696960449 8697.2998046875 161.13346862793 4279.185546875 161.75018310547 1847.466796875 162.34510803223 2146.5500488281 163.11259460449 6368.6357421875 171.08117675781 1847.4870605469 171.11766052246 3718.2622070312 173.09698486328 6482.1401367188 173.53868103027 1774.390625 174.10494995117 4446.4375 175.11268615723 16517.91015625 177.12847900391 2349.5832519531 185.09686279297 3124.9099121094 186.10467529297 5676.0043945312 187.11277770996 7249.396484375 187.33795166016 1840.7886962891 189.12837219238 122016.9609375 191.14384460449 7096.2036132812 193.87007141113 1836.6364746094 199.11260986328 3819.3930664062 200.12075805664 2267.4597167969 201.12838745117 2279.8693847656 202.09979248047 12572.240234375 204.11543273926 3790.2639160156 205.00811767578 2360.9096679688 207.10264587402 2850.5559082031 209.11801147461 5701.5771484375 214.13636779785 2359.6967773438 215.14390563965 12329.240234375 217.12329101562 6207.6162109375 221.11820983887 5132.4990234375 223.13395690918 19092.302734375 224.99774169922 3213.3642578125 233.11782836914 4636.4848632812 233.15490722656 1973.9100341797 235.13383483887 12271.905273438 241.16014099121 3416.701171875 244.98442077637 3368.2404785156 251.13299560547 1834.6513671875 262.12094116211 21337.884765625 267.17617797852 1972.4022216797 268.98449707031 3133.8581542969 269.19110107422 179196.03125 270.19448852539 2932.2390136719 287.20181274414 3234.3454589844 288.99063110352 6555.8129882812 295.17077636719 2425.94140625 302.83282470703 4183.7885742188 308.99688720703 4359.3842773438 309.89294433594 2027.3258056641 310.62536621094 2462.7277832031 313.18084716797 15823.758789062 329.00372314453 2130.2358398438 331.19146728516 6965.19140625 END IONS BEGIN IONS SPECTRUMID=1237 NAME=8,9-DiHETE (LMFA03060076) SMILES=C(CCC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b4-3-,7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=30 RTINSECONDS=15.39 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=98 50.51646805 3136.397705 50.8278923 3157.077393 55.70617676 3153.469482 56.03957367 2812.291016 57.03414536 6965.07373 58.00559235 26506.85547 59.01350403 23408.01758 60.26009369 3018.563965 60.5469017 2824.617432 60.68385315 2991.077393 62.29535675 2998.527832 66.34593964 2969.365234 69.03430939 30613.98828 69.71974182 2815.825928 71.01360321 5116.952148 72.99290466 9058.71582 73.02927399 143841.4531 73.90796661 2992.749512 73.90949249 3443.271484 81.89251709 3871.791992 83.05004883 4818.570801 85.02929688 5754.12207 86.71775055 3054.267578 95.08650208 3554.793701 99.04511261 4537.65625 106.8639221 3021.205078 108.7105179 4318.242676 109.0657654 15293.24219 111.0450821 27249.0293 111.0815048 96517.0625 113.0609512 4100.975586 113.0971298 16392.16602 114.0234528 3103.380127 121.0657578 7040.748047 121.1022186 14869.49023 123.0815506 87868.21875 123.0929947 3338.64624 127.0764313 368243.6563 128.4755402 3513.144775 129.0921173 4754.98877 130.1535034 3055.613525 133.1022644 4341.895508 135.1180115 6556.541992 137.0607147 4865.18457 139.0764923 23109.57617 139.8830566 3148.547363 141.092041 92001.97656 149.0606842 3845.686035 149.1334839 83443.03906 155.0712891 63377.08594 157.0869141 64523.61719 161.1335144 16287.51563 167.0713348 31425.41797 167.1073914 3154.156006 171.1026306 4658.352539 174.9985809 3800.630127 175.986145 3442.12793 177.128418 4967.166992 179.144165 12775.25586 185.0818634 193230.5 186.0847321 4638.017578 189.1284637 6028.120605 190.1363831 5415.534668 190.454361 2870.547363 190.8621826 3358.465088 192.9586487 4436.938477 193.9644623 2990.731934 201.1647949 5202.047363 202.4127808 2848.179199 204.0536804 2987.096436 207.1390228 10077.77539 210.9986115 3678.879883 214.291153 2913.157471 215.5298004 3012.011719 221.1181793 3324.46875 231.0051575 7045.558105 234.7618103 4176.468262 239.9463806 2820.547852 246.0370026 2980.074463 246.4516754 2875.275635 255.0058746 3357.579834 255.2119293 33982.69531 266.9862061 3319.565186 269.0733643 3316.681641 273.2225037 13969.50293 274.9944153 6147.000977 275.013092 4805.164063 294.9812012 13339.64453 295.0000916 4213.72998 296.1798401 3576.721436 299.2016296 17012.14844 314.9878845 14525.68945 315.0062866 8807.839844 317.2121582 62852.87109 332.3905334 3005.572998 334.9944153 5550.179688 335.0115051 3783.086914 335.2229614 152045.5156 END IONS BEGIN IONS SPECTRUMID=1238 NAME=(+/-)8,9-DiHETrE (LMFA03050006) SMILES=C(C(O)C(O)C/C=C\CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=30 RTINSECONDS=17.93 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=79 50.287433624268 840.05010986328 54.86502456665 817.92919921875 57.034198760986 1985.572265625 58.005599975586 7577.3803710938 58.060127258301 828.62738037109 59.013469696045 12046.91796875 61.003433227539 844.90539550781 62.223457336426 884.46246337891 65.31201171875 835.44183349609 68.063819885254 877.80242919922 69.034301757812 9151.142578125 71.013595581055 2345.1013183594 72.970397949219 830.31951904297 72.992919921875 2537.470703125 73.029281616211 46003.6953125 73.910507202148 1584.0327148438 81.877113342285 1028.1674804688 85.029357910156 2054.7634277344 95.673316955566 850.20831298828 102.2985458374 919.27301025391 109.06587219238 2940.4299316406 109.06782531738 901.23010253906 111.04512023926 7603.3481445312 111.08151245117 27126.33203125 112.98553466797 1627.4930419922 113.06072998047 1487.4129638672 113.09716796875 7034.09375 120.97373199463 947.19464111328 123.08154296875 27335.962890625 125.09713745117 1109.0758056641 127.07643890381 134129.984375 127.11286926269 2587.2836914062 129.09201049805 1267.4442138672 137.06074523926 2404.0024414062 139.07640075684 11147.530273438 141.09208679199 34545.1015625 146.60440063477 1034.4768066406 146.92018127441 1040.6571044922 150.83518981934 1119.7960205078 151.34590148926 898.32501220703 155.07133483887 18144.072265625 157.0869140625 17325.4296875 163.14897155762 4810.69140625 167.07127380371 10702.4296875 169.79975891113 890.91784667969 179.14401245117 6818.736328125 181.15979003906 5202.736328125 185.08190917969 54100.2265625 191.14414978027 5851.19921875 202.59259033203 985.88122558594 203.18046569824 1114.0251464844 205.30342102051 942.75518798828 209.15473937988 10460.139648438 213.01504516602 1155.1241455078 214.83265686035 943.87744140625 221.19088745117 1317.6636962891 229.19566345215 1062.3210449219 232.98435974121 1713.9174804688 233.31103515625 1147.9208984375 251.07656860352 1096.7739257812 253.49908447266 930.49285888672 256.98483276367 1978.1214599609 257.22766113281 11259.12890625 271.73001098633 980.54205322266 275.23776245117 5415.2026367188 276.99011230469 2458.4602050781 277.00900268555 1070.4298095703 288.98876953125 1138.8216552734 291.23287963867 1260.3521728516 296.99591064453 2065.5871582031 297.45358276367 935.06298828125 301.21743774414 9716.373046875 316.98379516602 3959.6357421875 317.00317382812 1353.4443359375 317.02230834961 1176.8944091797 319.22790527344 38064.69140625 336.99090576172 1823.3361816406 337.2060546875 3533.1494140625 337.23867797852 93203.21875 END IONS BEGIN IONS SPECTRUMID=384 NAME=5,12-DiHETE (LMFA03060052) SMILES=C(CCCC(O)/C=C/C=C/C=C/C(O)C/C=C/CCCCC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6+,14-10+,15-11+ ADDUCT=[M-H]- PEPMASS=335.0000 COLLISION_ENERGY=-23 RTINSECONDS=2.92 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=63 58.7143 963269.9 70.32 1123814.9 70.8 642179.9 71.04 802724.9 92.76 481634.9 93 321089.9 106.8 802724.9 108.9 4816349 109.44 963269.9 110.76 2408174.8 111 2247629.8 112.8 802724.9 120.84 481634.9 121.08 642179.9 123 10917058 123.48 963269.9 129 5779619 129.36 1605449.8 130.08 802724.9 132.96 963269.9 133.2 321089.9 135.1629 5458529 135.84 642179.9 138.86 1123814.9 140.9 802724.9 141.3333 963269.8 142.92 481634.9 151.0555 29058640 152.112 2087084.8 153 1123814.9 153.36 963269.9 154.92 642179.9 159.36 481634.9 160.08 642179.9 161.12 3531989.5 162.27 481634.9 163.128 2247629.8 168.12 321089.9 177.072 12683053 177.6 1123814.8 179.4 481634.9 181.095 1605449.8 195.0697 113665840 196.2655 2087084.6 198.24 321089.9 203.0283 11880328 203.5275 3210899.5 204.72 481634.9 205.2 963269.8 227.16 642179.9 231.12 321089.9 239.04 321089.9 245.1171 2568719.5 255.1059 5619074 273.1628 12040873 273.96 642179.9 274.7143 481634.9 275.16 321089.9 299.0572 2247629.5 317.0635 33553900 317.64 3210899.5 335.0049 70639792 336.21 963269.9 END IONS BEGIN IONS SPECTRUMID=244 NAME=10-keto-12Z-octadecenoic acid (LMFA02000055) SMILES=C(CCCCCCCCC(=O)C/C=C\CCCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11H,2-7,9-10,12-16H2,1H3,(H,20,21)/b11-8- ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=26 RTINSECONDS=9.15 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=85 53.07 582 56.74 150900 60.32 1982 61.68 1650 66.75 4143 68.89 30140 70.7 15920 71.27 3580 74.95 1447 79.82 57850 80.9 8487 82.84 14690 84.71 6335 90.81 1914 92.5 1131 94.7 14490 95.28 996 96.42 948 97.03 18200 98.98 4570 105.32 1272 107.23 753 107.78 4729 109.02 22290 110.93 178700 112.75 2341 114.64 4592 116.83 3081 119.11 9596 121.23 6032 126.78 11930 127.4 7450 129.26 1535 133.87 2865 135.02 2189 137.01 675500 139.03 1526000 144.89 1870 152.96 134100 154.99 571900 162.29 2458 164.99 616600 167.51 4848 169.01 575 173.39 279 174.86 2686 180.97 31680 182.73 4769 185 9207 188.92 4476 190.98 4425 191.6 442 192.88 9022 195.63 3614 196.47 5373 198.45 8152 199.04 145900 200.79 1206 204.31 2129 205.21 5522 206.03 1451 208.55 2007 211.1 8110 212.72 2233 220.09 1569 222.07 5817 232.7 3588 233.39 2088 235.14 8929 239.15 4564 247.05 694 248.9 18620 249.57 1351 251.09 319100 252.75 16270 253.38 6643 255.02 4061 259.02 28930 266.7 11730 267.32 4134 275.24 1275 277.04 131700 279.46 1618 293.44 1384 295 7961000 END IONS BEGIN IONS SPECTRUMID=1275 NAME=LTB4-d4 (LMFA03020030) SMILES=C(/[2H])(=C(/[2H])\CCCCC)\C[C@@H](O)/C=C/C=C/C(/[2H])=C(/[2H])\[C@@H](O)CCCC(O)=O FORMULA=C20H28D4O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1/i6D,9D,11D,15D ADDUCT=[M-H]- PEPMASS=339.2479 COLLISION_ENERGY=30 RTINSECONDS=14.42 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=103 57.03414536 6848.669922 58.04047394 7137.054199 59.01348495 175921.0625 59.0467453 2872.516846 59.59305573 1952.887451 60.01977539 13447.96094 60.69659424 1623.119873 66.43856049 1620.649536 69.03434753 6806.57959 69.06754303 1622.595093 69.70565033 2107.074463 70.04066467 4313.866699 71.01364136 79509.5625 71.09528351 2068.445313 71.82978821 1772.879639 72.01985168 2517.379639 78.68289948 1475.170898 78.6855011 1770.660034 83.05027771 2067.780273 84.05638123 2028.46936 86.07204437 3075.345703 88.42713165 1664.974365 92.97699738 3262.692627 94.04112244 1721.818115 96.05659485 1784.344482 97.06275177 2003.723877 99.63848114 1725.552612 108.0566559 2704.197021 109.0657883 3653.851074 110.0721893 9207.885742 111.0784607 4508.144043 112.0513916 1959.572144 113.0244064 6696.010742 115.0400238 3820.255371 116.8973083 2499.605469 124.0877228 7635.263672 125.094101 35366.41797 129.0557404 9970.422852 130.0619659 38779.71484 135.1148376 2689.779785 136.0876923 6790.129883 136.9669495 19137.10742 137.0940247 8366.361328 141.0553436 2070.332031 142.0617981 3148.680176 152.1194153 1831.925903 153.0557404 3056.111816 153.1220093 2741.584961 153.1254272 39349.92969 154.0621185 3142.486816 154.8792419 1957.913086 155.0684967 2821.475098 155.1412201 3245.447021 156.0773468 2557.768799 157.0839691 2834.507324 162.1034546 3064.777588 163.109787 7018.569824 165.1618042 9183.785156 166.1678009 4227.270996 170.9867706 1779.220947 174.9047241 1839.875977 174.992157 1732.743652 178.0981445 1875.367188 179.1047058 9651.273438 180.077713 1808.184692 180.9568329 11122.97168 181.0094757 2552.570557 181.0839691 2291.113281 182.0931702 6873.632324 182.9873199 2762.294678 183.0997009 10554.46875 196.1091461 3835.451172 197.115387 155249.5938 204.9895935 2092.126221 206.0935211 2370.235596 206.1993561 14158.20508 207.2057037 12888.25977 217.0914459 1826.463623 232.98526 1620.634888 235.5189667 1994.049683 243.7653503 1939.574707 244.28479 2543.517822 247.9568939 1692.649658 249.2164764 4987.518555 250.9937134 4217.918457 254.9865265 1935.091064 258.2306213 3234.600342 258.9828186 2514.039307 270.9818726 2522.775635 276.2410583 4250.203613 277.2480469 12999.85547 278.9884949 7240.116211 298.9945374 11118.66016 303.2268982 3521.068604 318.9819641 10469.90527 319.0012207 4788.206543 320.2310181 12849.62305 321.2373352 38230.5 338.9882507 3988.768799 339.0075073 2935.709717 339.1999207 43218.21875 339.2478333 61331.91797 363.7602844 1985.148071 END IONS BEGIN IONS SPECTRUMID=385 NAME=LTE4 (LMFA03020002) SMILES=C(O)(=O)[C@@H](N)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC FORMULA=C23H37NO5S INCHI=InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=438.0010 COLLISION_ENERGY=-25 RTINSECONDS=2.18 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=50 108.6 82514.3 112.8 192533.3 113.16 110019 113.52 192533.3 115.08 275047.6 119.8766 1375238 128.49 110019 128.92 110019 136.8 302552.3 159.975 247542.8 162.6 137523.8 163.1116 797638.1 163.32 797638.1 189 82514.3 195 275047.6 195.36 82514.3 203.2286 770133.3 203.88 165028.6 221.88 55009.5 235.0142 3493104.5 235.5709 715123.8 236.04 110019 244.08 82514.3 255.088 1347733.3 255.72 137523.8 265.2 55009.5 273 660114.3 273.24 220038.1 273.54 110019 279 82514.3 288.9729 6216075.5 289.8 110019 290.04 110019 299.04 742628.5 299.76 110019 306.99 357561.9 307.44 110019 314.76 110019 315 55009.5 317.0684 4895847 322.065 275047.6 331.8 110019 333.0479 16667884 333.6 1732799.9 333.8477 302552.3 351.0126 4950856.5 351.8 110019 357.96 55009.5 419.9379 5583466 437.9242 4978361.5 END IONS BEGIN IONS SPECTRUMID=6 NAME=(+/-)5,6-EpETrE-d11 (LMFA03080026) SMILES=C(/C=C\CC1OC1CCCC(=O)O)/C=C\C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H21D11O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=330.2000 COLLISION_ENERGY=18 RTINSECONDS=11.28 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=149 55.08 1128 57.08 19210 58.97 174700 59.85 2513 62.26 216 64.95 3451 66.83 4054 67.79 679 69.03 6092 70.53 5528 71.04 53550 72.38 1809 73.16 4864 76.94 1124 80.09 1300 81.03 28580 83.02 562000 84.31 18280 85.12 23340 86.72 7489 87.67 3081 90.9 1728 92.9 774 93.88 4815 94.62 7230 95.3 9490 97.04 76940 97.94 21050 98.97 306400 100.17 3223 101.34 584 106.94 9108 107.78 6457 108.61 21110 109.27 2191 110.37 8958 111.04 35350 112.68 639 113.97 2947 115 328500 116.42 2150 117.11 9637 118.05 1605 119.17 1076 119.79 1275 120.46 2662 121.38 5908 122.74 18020 123.34 8973 124.2 3411 125.09 61270 126.19 2109 127.14 60800 128.06 2998 129.16 65970 131.78 4338 133.05 429 133.87 17650 134.82 19820 135.51 2064 136.65 7192 137.3 5703 138.03 736 141.06 24490 143.14 92280 145.11 3643 146.46 6264 147.31 4214 148.19 390500 150.07 10800 151 6931 151.89 2285 153.71 645 155 45060 155.86 4219 156.54 2993 157.12 5111 159.04 992 159.83 3254 161.12 5914 162.14 7200 164.27 3926 167.04 3288 169.22 10490 173.23 5321 174.12 630400 175.93 3712 176.59 2849 177.35 7072 178.33 286 180.85 30180 181.77 2828 183.73 2361 184.31 3947 185.77 1438 186.88 2895 188.16 106500 190.22 1610 191.22 2477 199.16 3584 200.3 9797 200.97 294 202.16 968900 204.12 3657 209.68 4251 210.8 2320 211.99 5736 212.63 1331 214.15 153300 215.66 4163 216.33 32530 217.58 1933 219.12 1257 223.69 1002 224.4 1715 227.21 8149 227.99 29700 228.8 8185 230.21 147500 232.42 2907 234.38 805 238.02 5160 240.43 4608 244.15 12100 246.21 11230 249.9 6188 251.26 2605 255.54 926 256.36 17740 257.16 6683 258.21 36250 266.39 1346 267.06 9525 268.17 214500 272.42 539 274.06 8883 279 1441 283.92 10100 284.44 2176 286.21 192100 292.43 635 294.17 3385 301.87 211 310.31 1683 311.14 4767 312.27 169700 327.03 1759 328.26 2220 330.2 660500 END IONS BEGIN IONS SPECTRUMID=7 NAME=(+/-) 5-iPF2alpha-VI-(d11) (LMFA03110012) SMILES=C(CCCC(O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])(=O)O FORMULA=C20H23D11O5 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18-,19+/m1/s1/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=364.2000 COLLISION_ENERGY=18 RTINSECONDS=2.3 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=248 55.24 4142 56.08 2663 57.01 90930 58.97 1082000 60.09 8749 64.94 1025 66.95 13770 68.57 13830 69.09 157900 69.99 18910 71.07 939400 72.11 23630 78.96 795 81.16 33920 82.21 1119 83.06 90880 83.94 7339 84.87 120100 85.89 26320 86.79 37130 88 2129 91.06 27860 93.07 26790 93.58 1424 94.11 2914 95.05 47160 95.68 1898 96.85 2748 97.56 18590 98.27 16660 99.15 15210 100.29 6826 101.18 29100 102.3 22830 103.67 8600 104.71 3154 105.77 14560 106.46 2971 107.09 52000 108.13 246200 109.22 96870 110.09 49150 111.13 63820 112.01 926 113.11 130100 115.04 19960000 116.39 39280 117.14 10070 118.22 11640 119.04 24800 120.2 13900 120.93 65590 121.54 8069 122.2 17320 123.2 46540 124.2 21100 124.9 15600 127.08 4821 129.11 638100 130.11 42550 131.19 16110 131.86 4756 132.63 7250 133.38 35230 133.91 8280 134.46 67570 135.4 40290 136.23 24630 136.82 6035 137.45 22930 138.47 21410 139.37 18610 139.99 2026 141.03 376400 142.17 24150 143 7130 144 10190 144.8 13410 145.43 20200 146.21 408 147.19 8877 148.29 19950 149.31 2778 150.37 57250 151.16 30750 152.12 38760 152.95 56740 153.8 27400 155.07 37760 156.1 26210 157.1 46800 158.17 287 158.88 3718 159.64 28480 160.41 5235 161.08 332900 162.19 339900 163.21 93120 163.76 13070 164.3 309200 165.14 39080 166 157900 166.79 2126 167.89 317 170.05 16290 170.72 20240 171.93 6698 172.75 29240 173.66 44540 174.54 27920 175.27 28280 176.26 61080 177.27 14460 178.07 71570 178.73 15940 179.6 43530 180.33 17480 181.08 7105 181.97 3761 182.48 27060 183.85 9433 184.47 27090 185.34 102200 186.2 346800 187.39 56030 188.2 311700 189.26 10460 190.06 98850 190.73 5865 191.26 2398 191.93 5800 192.62 2829 193.73 2257 197.19 4934 198.04 7878 199.07 6096 199.91 18130 200.68 8763 201.32 72690 202.21 144700 203.14 105800 204.19 1032000 205.18 6510 205.86 74080 206.54 31490 208.46 1350 209.23 19560 210.11 43680 211.13 155500 212.24 1418000 213.23 10140 214.27 260400 215.24 38240 216.2 300400 217.3 2550 218.19 51420 218.79 10190 219.76 17400 220.49 15260 221.11 9736 222.11 4613 222.99 12960 223.65 1986 224.37 37860 225.01 2956 226.12 21430 227.06 57300 228.21 580800 229.22 81480 230.19 3264000 232.17 32120 232.72 6282 234.71 4088 235.43 5348 236.25 1745 237.24 33470 238.18 114000 239.28 102200 240.27 394700 241.38 4973 242.31 101300 246.07 24380 246.82 1601 248.38 11470 249.34 22410 250.18 7702 252.37 389 253.1 2707 254.07 58400 255.14 21440 256.2 583100 257.11 29180 258.22 3323000 261.31 4729 262.77 1150 263.44 9739 264.11 69820 265.07 463300 266.17 3397000 268.05 47520 269.16 5954 270.16 11780 270.99 42530 272.18 101600 273.16 36360 274.21 1811000 276.17 131600 279.04 924 281.19 7515 282.07 252200 283.01 207200 284.18 7656000 286.23 140000 287.36 8040 288.78 6220 289.91 60070 290.42 2694 291.01 29040 291.57 8161 292.21 193800 295.06 3588 297.99 10630 298.55 7066 299.15 35340 300.19 756400 301.03 25480 302.16 6386000 303.62 266 308.04 126200 309.09 814100 310.16 3144000 315.83 5296 316.43 3405 318.11 100800 318.84 6649 320.16 8142000 323.81 9671 325.09 7490 326.14 68010 326.91 251400 328.14 7620000 331.79 2267 343.91 24200 344.51 25220 346.17 19560000 361.81 3369 362.48 5509 364.17 78520000 END IONS BEGIN IONS SPECTRUMID=15 NAME=13,14-dihydro-15-keto-PGE2-d4 (LMFA03010249) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H28D4O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=355.2000 COLLISION_ENERGY=12 RTINSECONDS=3.47 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=130 57.22 7397 59 840 83.68 1567 84.19 1637 84.99 3626 86.59 4124 87.33 5112 89.85 1306 93.04 4221 95.07 7745 95.99 5465 96.86 2118 98.06 5424 105.45 1053 107.12 4180 108.18 11150 108.74 1630 109.4 8288 110.04 61580 111.19 80670 113.07 171900 114.22 9992 114.95 12240 115.55 489 121.15 6554 121.97 5383 122.61 2907 123.31 23290 123.94 6567 125.01 616 126 5636 128 2688 128.71 11280 129.26 3074 131.49 1730 132.75 854 134.94 13250 135.5 2213 136.33 2293 137.8 1708 138.32 9966 139.16 9474 139.87 1953 142.76 4170 143.56 3582 145.53 2209 147.33 5049 147.94 713 149.57 6731 153.3 2119 154.25 1685 154.91 3193 160.94 7530 161.54 156 163.02 30750 164.15 5067 165.34 4103 166.45 2084 167.12 112800 171.95 281 172.87 3262 177.04 12930 177.99 47150 179.05 1165000 180.75 632 183.1 12840 185.18 10070 186.46 6774 186.98 95630 187.51 3021 189.06 103100 189.6 6590 190.5 1347 191.87 18570 193.21 40080 195.12 28830 199.05 275700 200.9 53950 201.48 14840 203.04 6071 204.01 78220 206.13 195200 208.11 26140 208.82 3513 209.66 23240 211.08 875500 213.11 231400 214.01 4118 216.18 5102 217.08 10880 218.59 19620 219.26 14700 221.1 101200 222.08 66670 223.05 439600 225.06 39130 225.57 1424 226.32 595 226.9 3575 227.47 1907 229.34 4017 235.02 2822 236.12 98160 237.11 94630 238.08 11650 239.1 750700 243.1 9419 258.78 1231 259.41 1319 267.1 6861 268.17 3002 268.79 1827 274.12 5751 275.15 324700 279.7 2697 280.97 4726 286.59 8797 293 143900 293.55 21290 301.11 92690 306.9 5440 312.7 4014 317.6 2356 318.11 7779 319.1 3640000 329.24 2548 337.1 161200000 346.31 2687 349.22 3028 355.11 12790000 END IONS BEGIN IONS SPECTRUMID=8 NAME=(+/-)8,9-EpETrE-d11 (LMFA03080027) SMILES=C(C1OC1C/C=C\CCCC(=O)O)/C=C\C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H21D11O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=330.2000 COLLISION_ENERGY=18 RTINSECONDS=11.1 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=176 55.21 4405 56.81 9617 58.01 4526 58.98 98900 65.13 325 66.93 19400 67.46 2360 69.01 991900 70.29 10610 71.09 16650 72.32 1509 80.05 3328 80.87 17660 82.06 12390 83.04 26320 84.33 407 85.1 42720 85.94 4308 88.12 3099 90.28 302 90.99 4207 91.73 3587 92.52 810 93.04 13870 94.98 50790 95.76 4981 97.11 13400 98.24 5328 100.34 1622 101.21 630 101.79 563 104.98 29660 107.03 37420 107.77 11180 108.4 785 109.03 126000 111.04 330300 112.4 3088 113.64 1846 114.9 170 117.02 30540 118.39 8123 119.2 4414 120.93 24890 121.7 456 123.12 791200 124.31 21690 125.03 69640 125.78 2033 127.08 786200 128.38 9764 131.22 4426 132.85 2861 133.43 2638 134.12 49700 135.15 18220 136.96 60990 138 1560 139.03 185000 140.26 5156 141 3306 142.32 1979 146.04 3223 146.94 5469 147.92 26330 148.74 101400 149.27 2601 149.79 10160 150.41 2103 151 15010 152.21 4994 152.96 6643 153.67 1731 155.01 858900 157.12 3789 158.1 3984 159.03 6088 160.25 1830 161.15 10550 162.22 309600 163.4 9163 164.85 9907 165.77 13860 167.07 587400 168.17 45270 169.13 15950 170.59 1509 171.11 33220 171.68 6638 172.21 77600 173.09 9764 174.14 687100 175.23 3291 176.18 21140 178.99 1141 181.04 19830 182.62 4968 183.16 5450 184.01 26820 184.67 6440 185.91 6360 186.91 5009 188.18 66870 189.1 6033 190.15 577500 191.92 2771 193.42 4622 194.95 11380 197.47 5722 199.12 212 199.82 5168 200.35 6768 201.11 1453 202.34 87500 203.12 10150 203.91 42880 204.54 10300 206.35 7128 208.69 3793 213.02 6193 214.22 361900 216.34 8972 218.09 35970 218.66 4083 219.32 2920 220.15 13460 222.15 1367 223.76 835 225.15 560 226.37 13440 227.59 5194 228.26 10290 230.21 22030 231.01 3135 232.26 105100 233.64 4517 234.46 4033 239.2 1915 239.74 4651 240.27 91730 242.16 19530 244.15 7635 247.81 4340 251.01 5472 252.74 1252 256.5 1727 257.14 5980 258.2 27060 260.32 9645 266.17 4467 267.05 5679 268.17 1105000 269.83 12340 270.52 2969 273.3 1995 274.09 2917 275.38 1097 276.17 7304 283.78 756 284.47 11100 286.15 264100 286.85 3608 288.77 4609 290.14 1362 292.34 5552 294.2 36260 300.2 2314 301.16 899 302.12 60060 302.7 357 307.27 1335 308.94 242 310.73 6827 312.13 429400 314.18 2062 330.22 881900 END IONS BEGIN IONS SPECTRUMID=9 NAME=(+/-)8,9-DiHETrE-d11 (LMFA03050035) SMILES=C(C(O)C(O)C/C=C\CCCC(=O)O)/C=C\C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H23D11O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=348.2000 COLLISION_ENERGY=18 RTINSECONDS=7.9 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=232 54.52 3767 55.05 14350 56.01 387 56.95 78770 58.03 600200 59.01 453600 60.09 1045 60.99 85540 62.27 5430 65.73 3202 67 49410 67.53 3787 68.11 1215 69.06 803000 70.16 672 71.02 270000 71.8 5061 73.05 3594000 74.09 156700 75.27 8495 77.16 3239 78.98 465 79.57 6703 80.13 8944 80.93 52130 82.39 15080 83.14 309300 84.05 12400 85.06 218500 85.98 5128 87.04 71010 87.92 8526 88.89 661 90.8 9923 92.57 8545 93.15 85080 93.7 2330 94.38 6181 95.12 275800 96.06 7300 96.58 1811 97.15 22400 97.82 4565 98.54 3971 99.12 15760 100.11 34790 101.21 9361 103.7 5093 105.01 210100 106.49 2187 107.15 86350 107.9 3158 109.01 601200 109.94 8502 111.08 8265000 112.17 12850 113.11 912800 114.22 12200 115.19 21810 117.22 77800 118.04 13970 118.88 15610 119.53 2107 120.31 3616 121.07 131300 122.07 4353 123.13 7339000 124.27 61300 125.08 298500 125.93 17510 127.1 19420000 128.34 326500 129.3 88060 132.74 2201 133.27 54410 133.92 31720 134.47 87320 135.61 14830 136.65 11560 137.2 222600 138.1 11770 139.11 2371000 140.13 3617 141.13 7556000 142.29 134000 143.15 28320 144.2 4309 145.31 16230 146.12 3949 146.78 1622 147.35 5635 148.22 275500 148.98 189900 149.74 58510 150.83 39650 151.43 1136 152.25 24300 153.14 23450 154.18 2939 155.08 7732000 156.14 48850 157.08 2552000 158.23 41120 159.15 21180 160.24 22540 160.86 28400 162.19 1850000 163.25 81290 165.16 67700 165.95 31960 167.07 3130000 168.31 177600 169.19 83970 170.29 5646 170.93 111900 171.7 203000 172.63 78920 173.26 22980 174.16 1113000 175.2 118 176.23 125800 176.94 14170 178.48 7804 179.28 4451 180.41 5734 181.07 48130 182.15 10520 183.09 137900 183.91 46910 185.04 13300000 186.26 111300 187.3 33400 188.18 142300 188.96 39200 190.17 2026000 191.21 4583 192.18 1289000 193.63 3206 195.03 14770 195.97 26340 197.25 8976 198.05 20980 198.87 32920 200.11 67210 200.96 87420 201.49 5964 202.23 806600 203.45 119600 204.28 82750 204.96 11920 206.04 63830 207.92 12410 208.75 13180 209.92 34680 210.56 9790 211.2 9851 212.31 9620 213.18 32800 214.14 531800 214.65 11090 216.41 10520 217 4404 217.6 2224 218.4 154100 219.06 13920 220.2 1697000 221.33 6940 222.22 7882 224.41 5839 225.38 2626 226.19 23800 227.35 423 228.14 9889 228.79 18760 230.27 107000 230.92 10770 232.24 350200 233.2 8236 234.12 36630 234.92 6498 236.18 95050 236.73 3630 240.23 123800 240.81 1908 242.17 8343 246.51 1148 247.54 670 248.15 9271 249.18 24770 250.36 8152 251.85 8969 253.47 151 255.53 1254 256.33 3991 257.17 7005 258.18 48190 260.27 7365 260.9 381 264.28 2855 267.1 93050 268.19 3619000 270.24 24150 272.08 6829 273.8 3363 274.39 25600 274.96 1450 276.13 7479 276.68 1027 282.45 3054 283.16 11250 284.12 131200 286.2 2310000 292.17 3376 292.8 13490 294.15 17010 297.01 268 301 9839 302.17 548900 304.16 188500 306.56 2490 309.79 6434 311 30530 312.17 2532000 314.95 441 318.53 835 320.36 22990 325.96 3419 327.15 3577 328.98 25010 330.18 13290000 346.18 69360 348.19 64010000 END IONS BEGIN IONS SPECTRUMID=10 NAME=13-Oxo-ODE-d3 (LMFA02000454) SMILES=C(CCCCCCC/C(/[2H])=C(/[2H])\C=C(/[2H])\C(=O)CCCCC)(=O)O FORMULA=C18H27D3O3 INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/i7D,9D,15D ADDUCT=[M-H]- PEPMASS=296.2000 COLLISION_ENERGY=26 RTINSECONDS=9.27 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=188 53.44 2938 55.15 6689 55.86 4496 56.95 390800 57.99 1646000 59.01 1108000 60.1 53920 65.97 1891 66.96 6620 67.73 4273 68.43 1181 68.95 20050 69.91 20780 70.98 73450 71.59 3330 72.17 27500 73.01 9776 76.11 988 77.1 1170 79.87 10910 80.42 577 80.99 58260 81.7 6755 82.22 48360 83.1 162700 83.92 64810 85.03 138600 86.02 354800 87.16 56670 87.73 3090 90.78 486 92.86 6407 93.8 25550 94.38 3520 94.99 153700 95.88 35060 97.04 973700 98.23 74380 99.27 36680 100.32 18900 101.24 6359 102.21 4872 103.28 325 104.35 1386 104.97 697 106.12 15510 106.9 36410 107.94 29210 108.97 156000 110.07 276200 111.22 124700 111.92 22990 113.06 3494000 114.1 10020000 115.13 2244000 116.27 42500 117.07 4804 118.83 1316 120.96 3009 121.51 382 122.16 24620 123.16 64980 124.16 66020 125.16 67240 126.15 77780 127.31 26990 128.08 25620 128.61 1408 129.24 4953 130.1 631 131.95 11880 132.55 4074 133.37 12670 134.19 6810 135.14 4866 136.08 120600 137.17 221700 138.13 98370 139.09 68190 140.12 1166000 141.14 1005000 142.21 168800 143.27 43260 144.05 11250 145.3 2102 146.99 1528 147.86 29830 148.5 1756 149.01 19070 150.03 216400 151.08 450600 152.14 154100 152.91 7628 153.88 77290 154.49 2441 155.16 78730 156.12 62140 157 37600 157.69 331 158.23 9526 158.96 4022 159.99 24940 160.95 54470 161.47 1707 162.04 80660 163.1 76570 164.09 54500 165.16 86000 166.09 48550 167.09 77940 168.05 321400 169.06 569400 170.11 276300 171.03 663 171.54 2370 172.06 1199 173.9 579 175.15 2403 176.07 7765 176.91 18790 177.78 29210 178.96 439000 180.1 941100 181.18 415900 182.12 90290 182.98 1580 183.55 10390 184.31 3952 187.8 2103 190.06 2802 191.13 2984 191.83 3183 192.76 18120 193.5 1911 194.04 12520 194.75 3029 195.53 8331 196.22 30830 197.01 54090 198.09 1913000 200.48 2816 202.91 170 204.09 1162 205 2024 206.12 11580 207.16 6128 208.11 36820 208.93 2655 209.5 10000 210.49 4037 213.09 2175 216.23 10660 217.51 1121 218.21 957 219.53 3883 220.24 4395 221.48 2095 222.15 7931 223.19 4881 224.27 42000 225.89 198 226.44 766 228.13 4721 232.51 2836 233.32 12630 234.27 18060 238.21 937 238.76 680 242.22 1400 246.15 1648 247.14 2045 248.9 11780 249.68 398 250.2 24070 252.13 556700 253.32 5670 254.25 4935 258.03 189 259.04 9568 260.01 1467 265.67 194 267.11 1264 274.96 1117 276.6 1736 277.13 28960 278.03 87350 294.16 3648 296.1 3504000 END IONS BEGIN IONS SPECTRUMID=11 NAME=9-Oxo-ODE-d3 (LMFA02000455) SMILES=OC(=O)CCCCCCCC(=O)/C(/[2H])=C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C18H27D3O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/i6D,8D,14D ADDUCT=[M-H]- PEPMASS=296.2000 COLLISION_ENERGY=26 RTINSECONDS=9.61 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=122 54.91 610 56.64 15330 57.31 35030 58.26 6798 58.96 7188 60.6 702 65.57 4742 67.99 301 68.98 7973 70.2 5493 70.82 504 71.56 7970 72.24 10620 73.03 2960 79.53 2142 80.23 13900 81.07 7828 81.83 13240 83.31 8874 84.17 5521 85.08 3608 85.9 2139 86.48 1327 91.22 2167 93.15 1045 94.05 9665 95.01 24670 95.93 9527 97.01 169100 98.28 22710 99.24 1445 100.04 1697 106.67 2046 107.58 1453 108.19 9799 108.92 3282 111.13 4035 112.03 1487 112.69 1139 114.19 7207 116.77 2036 120.08 488 122.58 6722 123.1 123600 124.03 29100 125.13 392800 126.13 157800 127.35 20720 128.35 7791 129.01 2999 134.89 685 137.98 2323 139 3898 140 4377 140.62 11930 141.25 40860 142.05 89930 142.96 42400 143.89 12260 144.45 1152 149.05 1100 150.01 63220 151.05 196600 152.04 52580 153.06 6734 154.01 12150 155.15 4770 160.01 5151 162.2 4262 163 4114 164.12 4420 165.89 12200 166.92 26530 167.83 32420 168.5 36780 169.19 8913 170.32 23150 172.15 1610 173.83 3494 177.57 12620 178.94 32730 179.9 625 181.22 1768 182.32 4855 183.53 633 184.96 143100 186.11 786100 187.1 266400 188.29 19360 189.78 880 192.91 3279 194.01 3343 194.53 1881 197.05 72060 198.1 193300 199.12 74620 200.23 7037 209.64 1878 210.17 3600 211.1 18090 212.08 8970 213.15 19490 215.27 6623 222.02 3766 225.19 3242 227.02 2866 232.69 1070 234.68 4958 236.96 813 240.05 5026 250.08 629 252.16 36120 255.72 2889 258.92 3357 259.54 8207 268.21 1705 276.6 1137 277.12 6292 277.9 3711 278.52 8736 292.63 3846 296.13 1287000 END IONS BEGIN IONS SPECTRUMID=12 NAME=11-dehydro-TXB2-d4 (LMFA03030011) SMILES=C1[C@H](O)[C@H](C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1=O FORMULA=C20H28D4O6 INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=371.2000 COLLISION_ENERGY=18 RTINSECONDS=2.72 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=263 55.78 411 56.6 2349 57.21 108700 58.25 45590 58.99 361000 60.07 125400 61.06 671 64.83 5897 65.58 1062 66.4 1806 67.07 4774 68.09 15820 69.03 65520 70.08 115600 71.22 47480 71.75 4361 72.32 13980 73.04 85660 74.89 551 76.99 2750 79.22 2158 79.81 4423 80.74 11300 81.34 5223 81.98 19890 83 115200 83.89 137500 84.41 3986 85.04 120200 86.17 76330 87.03 253900 88.18 6918 89.21 6002 90.01 21560 91.04 14300 92.1 105600 93.07 102900 94 533 94.6 51780 95.36 53980 96.19 50920 96.99 257700 97.85 104400 99.09 1117000 100.49 44580 101.27 16810 102.29 4881 103.08 48300 104.1 192500 105.14 57340 105.84 10700 106.44 1651 107.3 44270 108.2 61540 108.98 73560 109.97 269800 110.51 4720 111.05 267300 111.92 16020 113.13 5003000 114.16 1759000 115.22 236500 116.14 10400 116.92 23330 118.6 5759 119.13 20910 119.85 17520 120.46 3081 120.98 116100 121.92 164900 123.16 1023000 124.38 156900 125.31 22270 126.26 18390 127.12 99630 128.12 152900 129.18 282100 130.13 13050 130.66 5394 131.17 155400 132.11 17840 133.09 47550 134.35 51250 135.23 247700 136.23 188800 137.19 391900 138.17 731800 139.19 1432000 140.2 498000 141.21 172500 141.99 4924 142.61 19110 143.59 7713 144.37 4093 145.08 74390 146.32 18970 148.05 135400 148.63 3267 149.18 256400 150.21 156300 151.18 215000 152.12 61570 153.16 216000 153.82 32990 154.41 5255 155.09 103400 155.84 22490 157.01 25260 157.91 26860 158.62 2953 159.34 21200 159.93 3668 161.04 128500 161.99 29940 163.09 395000 163.93 450500 165.15 23980000 167.1 2704000 168.08 21840 169.13 302700 170.26 21710 171.1 297300 172.08 116900 173.09 1644000 174.32 2243 175.09 277100 176.13 42060 177.07 193700 178.09 48170 179.01 262300 179.94 431100 180.51 15400 181.03 148400 182.05 93650 183.06 386300 183.65 14510 184.57 58210 185.27 32950 186.08 6899 186.96 46430 187.94 22390 188.61 8254 189.17 120200 190.02 332700 191.14 1423000 192.25 175700 193.02 269600 193.77 832400 195.1 5664000 196.48 17060 197.18 438400 197.97 12710 199.09 551500 200.17 20650 201 22080 202.02 32080 203.1 90320 203.79 21550 204.31 103700 204.92 37510 205.57 72550 206.27 50790 207.14 10350 208 308500 209.11 8558000 210.18 73580 211.09 1059000 213.07 732300 215.03 53510 215.99 47900 217.19 289900 217.93 17000 218.46 416 219.11 29940 220.05 38100 220.6 15530 221.33 86560 222.22 5151 224.09 19470 225.91 8036 227.04 116700 228.2 2004 230.11 73100 231.22 109200 232.23 12230 233.07 29580 233.97 73930 235.16 288700 236.28 46650 237.11 136200 238.2 12940 239.09 83430 239.77 14500 241.89 6087 243.02 1147 244.13 22280 245.08 220300 246.15 3740000 247.2 12340000 248.28 34020 249.14 1384000 250.52 3636 252.14 3548 252.97 370900 254 9641 255.03 107300 256.7 10060 257.2 48210 260.15 6829 260.91 1049 262.1 23140 263.07 185400 264.07 260200 265.16 5025000 267.14 669600 270.99 8533 272 193300 273.03 352700 274.05 5278 274.94 49420 275.6 6627 276.21 3801 277.07 6605 277.6 774 278.82 7779 280.57 4325 281.94 58240 283.13 2684000 287.59 1689 288.19 9010 288.99 93330 290.06 1139000 291.12 7959000 292.16 65220 293.1 9355000 296.72 2028 297.57 4624 298.26 11870 299.16 59700 301.05 173000 301.58 7383 306.03 31310 307.04 240800 307.89 113900 309.12 37980000 311.1 851400 314.13 6671 314.89 4827 315.92 86880 317.08 430000 317.74 2010 322.34 1400 323.34 2895 325.47 3102 327.06 277800 329.18 78840 333.84 113500 335.07 5612000 342.92 3678 351.86 122300 353.1 18830000 362.8 4376 371.1 26370000 END IONS BEGIN IONS SPECTRUMID=13 NAME=(+/-)12(13)-EpOME-d4 (LMFA02000456) SMILES=C(CCCCCCC/C(/[2H])=C(/[2H])\CC1([2H])OC1([2H])CCCCC)(=O)O FORMULA=C18H28D4O3 INCHI=InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/i8D,11D,16D,17D ADDUCT=[M-H]- PEPMASS=299.2000 COLLISION_ENERGY=18 RTINSECONDS=10.41 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=136 54.87 2176 57.63 19060 58.17 4858 58.99 147400 59.92 9485 60.54 2804 67.8 1621 68.39 659 70.19 2163 70.93 3282 71.96 2491 72.84 1293 74.1 12240 74.92 1004 81.03 11730 81.93 6041 83.11 33070 83.92 19370 85.61 11720 86.29 2605 87 4087 88.77 1608 89.33 1205 93.66 2132 95.1 6097 96.18 2443 96.88 68020 97.49 34250 98.5 10500 100.08 100500 103.37 1764 104.92 6950 107.26 1311 109.13 12120 109.96 4253 110.59 8585 111.23 6571 111.97 11610 112.98 96790 114.13 324600 115.11 188900 116.28 4534 119.8 4784 122.26 554 123.88 4939 124.49 3619 126.02 5442 127.22 6652 128.03 12320 129.64 9961 130.45 7859 131.1 29600 132.1 10390 133.79 101 137.36 4287 138.22 2742 139.55 1350 140.18 3594 140.91 4618 141.42 4497 142.05 1338 143.64 4695 151.54 1677 152.24 4987 155.87 2209 158.39 1313 160.96 544 162.1 2892 164 11610 165 19630 166.43 5094 167.17 14180 167.77 4989 168.53 4656 169.25 1926 170.11 10640 171.88 3990 176.01 9948 177.55 5829 178.1 8379 178.94 50200 180.04 310900 181.2 24270 182.05 256400 183.06 342500 184.04 130300 185.09 1015000 186.24 44330 191.48 2654 193.67 916 194.6 1342 195.78 3132 196.92 112300 198.07 5653000 199.26 31860 200.02 4798 206.06 6623 206.9 3342 208.26 21590 209.86 5148 212.57 2167 213.92 11080 214.54 13920 229.17 7816 231.07 2558 232.47 1781 235.77 4415 236.3 38650 237.22 80220 238.48 4822 240.78 3885 243.37 9427 244.2 5789 244.78 1441 250.97 823 251.87 5360 253.24 4875 254.56 955 255.23 122000 256.91 3330 260.51 1795 261.27 1980 261.89 30730 262.57 9818 263.08 78670 264.31 425 266.93 4720 271.09 50610 276.87 5830 277.84 15720 280.1 1799000 281.1 4537000 295.15 3442 296.2 78500 297.48 439 299.12 10790000 END IONS BEGIN IONS SPECTRUMID=14 NAME=12,13 diHOME-(d4) (LMFA02000234) SMILES=C(CCCCCCC/C(/[2H])=C(/[2H])\CC([2H])(O)C([2H])(O)CCCCC)(=O)O FORMULA=C18H30D4O4 INCHI=InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-/i8D,11D,16D,17D ADDUCT=[M-H]- PEPMASS=317.2000 COLLISION_ENERGY=18 RTINSECONDS=6.43 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=103 57.04 3023 58.1 2685 58.62 13040 59.35 6354 59.99 219800 61.09 71180 68.18 3649 73.04 4397 75.16 240 76.01 2183 76.75 3201 80.75 1053 81.39 1273 84.09 5996 85.75 3559 87.34 1380 89.08 2695 93.12 4476 93.77 486 94.7 7210 96.98 99520 97.93 13780 98.85 24230 100.06 1361000 101.9 13380 103.2 148000 104.24 8295 109.48 3911 110.85 6920 111.62 1099 112.16 7876 113.06 98620 114.08 41750 115.04 54680 116.42 7617 125.35 476 125.92 8673 127.04 18010 128.04 489500 129.1 33470 129.94 97590 131.11 7853000 132.22 100800 133.05 3996 136.42 6031 142.61 799 156.33 3283 163.64 1900 166.02 1993 171.8 9597 177.96 906 180.11 36950 181.94 55000 182.92 16590 183.81 133500 185.07 20620000 186.24 609200 195.99 5299 196.89 96880 198.1 2583000 200.03 5653 206.25 982 208.5 8660 214.18 12970 216.05 201300 220.93 3612 221.73 2644 227.4 7181 233.69 6509 236.18 13730 238 3529 241.06 362 243.06 3594 243.79 1287 244.68 5953 245.28 20590 247.12 3837 248.95 9024 250.75 116 253.97 7032 254.59 1915 255.36 14200 257.33 2288 258.87 3242 262.17 6813 262.99 14560 270.37 5144 271.17 6689 273.11 2278 277.94 7456 278.87 50060 280.11 1074000 281.07 1509000 294.56 4875 295.22 5311 296.03 15500 297.94 146000 299.1 9253000 311.71 1308 313.05 3175 314.14 268600 315.26 11320 317.14 54750000 END IONS BEGIN IONS SPECTRUMID=54 NAME=11(12)-EpETE (LMFA03000002) SMILES=C(CCC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h3-4,6,8-10,12-13,18-19H,2,5,7,11,14-17H2,1H3,(H,21,22)/b4-3-,8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=317.2000 COLLISION_ENERGY=12 RTINSECONDS=9.75 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=81 56.89 1465 59.37 344 68.98 11760 71.15 4016 73.33 1885 80.59 3323 81.34 6692 83.49 2336 86.78 9093 88.93 581 93.09 1029 105.03 1582 106.78 19610 107.61 2329 109.07 25020 110.86 1522 111.46 3189 115.23 1465 119.32 1565 120.87 31110 126.85 6809 128.68 7065 131.2 20360 132.13 6069 133.04 13770 135.19 34920 136.73 2795 137.3 14710 143.4 13800 144.67 12410 145.19 7864 147.37 3015 148.98 112900 149.67 6659 150.25 25130 151.36 15770 153.15 33010 159.75 3641 160.54 16050 161.18 3185 163.03 60750 163.64 14100 167.11 720800 171.37 6555 177 33690 179.01 283100 181.41 3145 185.05 16480 186.57 7620 187.09 5078 195.12 120000 196.61 5899 201.08 11090 203 5778 207.45 15390 208.16 78430 210.78 7442 211.37 4688 214.79 32130 215.46 3269 218.87 4236 220.82 21210 230.46 3543 231.06 3750 238.72 3413 242.61 6086 245.33 9180 253.22 21600 255.16 264200 257.2 27890 271.3 5092 273.17 85760 275.43 4005 278.89 14770 281.22 955 288.84 12030 289.52 12790 299.11 72040 299.64 7243 301.15 4482 316.95 280300 END IONS BEGIN IONS SPECTRUMID=314 NAME=9,10-epoxystearic acid (LMFA02000326) SMILES=C(CCCCCCCC1OC1CCCCCCCC)(=O)O FORMULA=C18H34O3 INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20) ADDUCT=[M-H]- PEPMASS=297.2000 COLLISION_ENERGY=18 RTINSECONDS=10.73 (cis) CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=90 55 5159 56.41 706 57.07 10230 58.75 48020 59.28 4318 60.63 743 61.59 861 67.28 123 68.35 1028 69.08 2675 70.53 1260 71.13 1453 72.89 597 77.11 2381 79.98 386 81.02 234 81.67 1273 82.8 38480 83.38 513 86.82 273 91.36 932 92.65 4618 96.86 32330 99.26 1602 100.56 2146 103.18 210 105.83 3411 107.02 519 108.91 12130 116.36 861 119 6124 120.57 2323 121.11 1318 125 126800 126.99 331600 130.69 3657 136.92 33210 137.45 968 139.01 98170 141 304600 143.09 17880 153.02 139000 154.97 2677000 161.67 209 164.04 1115 166.86 11380 167.43 2999 169.01 16810 169.55 1947 170.94 5130000 174.75 7735 178.82 3921 179.37 3974 180.86 4627 186.63 4223 187.22 360 191.44 2957 192.36 4290 200.73 917 201.25 220 204.66 1559 206.58 2943 207.34 2695 210.86 2657 219.12 1346 223.11 1782 223.82 2147 225.22 13050 229.03 5542 230.77 9416 232.97 9646 233.61 3063 239.06 8827 241.02 3013 243.05 30440 248.94 2723 251.06 200800 253.08 178200 254.5 3343 259.07 14450 261.05 305600 266.44 1990 267.16 10220 268.51 2079 269.4 6009 275.56 300 279.02 8137000 282.21 576 295 711800 297.01 34690000 END IONS BEGIN IONS SPECTRUMID=16 NAME=13S-HODE-(d4) (LMFA02000236) SMILES=OC(=O)CCCCCCC/C(/[2H])=C(/[2H])\C=C(/[2H])\[C@@]([2H])(O)CCCCC FORMULA=C18H28D4O3 INCHI=InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1/i7D,9D,15D,17D ADDUCT=[M-H]- PEPMASS=299.2000 COLLISION_ENERGY=18 RTINSECONDS=8.94 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=154 54.8 512 56.76 6205 57.82 44580 58.98 322000 60.17 22360 65.98 603 67.02 924 68.2 4643 68.88 8397 69.99 1334 71.01 31510 72.04 4610 72.73 675 73.25 12720 73.97 1815 74.64 265 77.09 3682 79.14 544 79.91 3854 80.99 11160 81.84 4427 82.96 115300 84.17 53960 85.21 7061 85.96 24010 87.75 1314 88.37 6609 89.01 6011 92.92 5735 95.74 4149 97.06 230100 98.2 30750 98.89 2389 100.01 228000 101.08 10240 102.14 2620 102.92 958 103.54 5658 106.35 1556 106.97 1494 107.9 2377 108.9 16040 110.15 21070 111.98 10360 112.91 78620 114.05 1070000 115.25 390400 116.15 42460 123.17 3827 124.13 42710 124.67 544 125.19 34220 126.14 46430 127.11 29710 127.95 7212 130.19 5300 133.51 3807 136.01 14240 137.46 799 138.18 2751 138.85 15820 140.3 2713 141.13 8991 146.68 3005 149.29 8661 151.73 14380 153.39 22740 154.35 33910 156.04 12630 159.28 6882 160.14 8587 160.98 18880 161.97 31880 162.86 11480 163.84 5614 165.17 11750 166.02 8497 166.88 36100 167.87 1739 170.15 16640 171.06 23440 172.12 178600 175.62 2664 176.2 4165 177.13 20870 178.12 27340 178.91 86910 180.06 785300 180.99 81000 182.07 1062000 183.21 1248000 184.21 227800 190.08 967 191.89 2570 193.73 21830 196.06 4077 196.86 160400 198.08 32200000 199.27 6747 200.29 20310 201.2 25620 202.98 8712 204.99 1347 206.05 3558 207.05 10560 208.15 25220 208.68 2053 209.27 61140 211.31 4372 211.94 290 214.46 4609 215.57 1680 221.06 14680 222.96 7847 224.17 3194 225.14 4482 226.13 8304 228.42 27290 229.32 5174 231.43 1450 235.02 13960 236.11 220600 237.23 464000 242.26 2952 243.57 9255 248.11 2895 249.48 923 250.83 7075 252.13 33900 253 2493 254.15 520 255.14 448400 260.18 11260 260.86 14720 261.42 6345 262.17 140200 263.19 205500 264.01 568 265.53 1983 267.31 334 268.42 5176 271.1 29910 271.61 2062 273.02 1469 277.06 31990 277.95 81770 278.91 138400 280.1 11660000 281.1 22900000 283.95 296 294.71 2007 296.14 194200 297.01 8214 299.12 88710000 END IONS BEGIN IONS SPECTRUMID=19 NAME=(+/-)9(10)-EpOME-d4 (LMFA02000457) SMILES=C(CCCCCCCC1([2H])OC1([2H])C/C(/[2H])=C(/[2H])\CCCCC)(=O)O FORMULA=C18H28D4O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/i7D,10D,16D,17D ADDUCT=[M-H]- PEPMASS=299.2000 COLLISION_ENERGY=18 RTINSECONDS=10.6 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=171 54.95 2433 55.93 1007 56.67 6627 57.78 26170 58.98 426900 60.02 27410 61.15 2925 67.16 899 68.25 5573 69.56 5571 70.21 1544 71.02 41880 71.76 261 74.06 1686 75.26 2587 76.69 6957 79.84 3435 80.4 1527 81.06 13270 82.21 2338 83.01 154800 84.11 60640 84.99 12980 85.84 4754 87.01 10370 87.85 7651 89.03 3268 95.17 13390 95.73 3168 96.31 21310 96.93 91140 97.78 29580 98.29 2740 99.02 32380 99.66 1163 100.21 19010 101.04 18480 101.79 1414 103.18 1056 106.7 2998 107.32 1768 107.96 1403 109.84 24970 110.78 10430 111.56 26060 112.4 16870 113.23 9607 114.07 27190 114.86 9560 115.37 200 116.23 781 120.12 4729 121.89 1961 123.12 23900 124 16330 125.04 439500 126.13 1338000 127.28 44870 128.14 221000 130.01 7596 133.9 9007 135.14 902 136.07 4173 137 7480 138.06 18390 139.04 24020 139.6 1566 140.27 23120 141.09 113100 142.08 232100 143.16 279000 144.23 83200 149.03 15060 149.91 8820 151.69 24670 152.26 22630 153.11 163500 154.12 266600 156.02 193600 157.07 203900 157.88 4624 158.49 46410 159.23 16580 159.89 5082 160.83 1813 161.76 1941 162.92 11800 163.85 5302 165.21 205 165.97 50170 168 6296 168.93 14580 169.94 11540 170.9 641400 172.04 43460000 173.16 950000 176.22 8351 177.83 5594 178.65 7904 180.01 20450 181.23 15860 182.16 70920 183.01 88770 183.86 100900 185.05 2642000 186.2 105000 187.06 197800 188.07 17390 188.68 3606 189.48 4523 190.16 7770 192.01 14840 193.02 22580 193.69 4583 194.53 3189 196.15 1546 198.23 32990 199.19 24640 199.78 6070 203.84 8715 206.01 39860 207.15 41670 208.12 75800 208.72 5155 209.24 117500 212.48 6101 213.01 2224 214.27 1813 217.35 5496 221.28 1686 221.81 19430 222.35 2360 223.05 10810 224.11 11240 224.94 11680 225.5 628 229.15 3168 233.62 6922 235.55 6175 236.07 238900 237.15 736700 239.44 3038 243.22 8083 244.13 25980 245.17 9397 246.22 777 251.93 8252 252.45 2638 253.06 42490 254.11 5654 255.13 263200 260.15 2287 261.02 28010 262.09 255000 263.09 575400 264.24 13300 265.27 2765 266.79 288 268.66 4456 271.17 126200 275.8 4447 277.09 66560 277.91 137900 278.82 169900 280.06 13330000 281.1 42520000 282.95 1542 294.93 5752 296.11 265500 297.2 20990 299.11 20290000 END IONS BEGIN IONS SPECTRUMID=20 NAME=9,10-diHOME-(d4) (LMFA02000235) SMILES=OC(=O)CCCCCCCC([2H])(O)C([2H])(O)C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C18H30D4O4 INCHI=InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/i7D,10D,16D,17D ADDUCT=[M-H]- PEPMASS=317.2000 COLLISION_ENERGY=18 RTINSECONDS=6.78 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=105 57.07 3612 58.11 41300 59.95 6518 60.96 2302 69.03 8040 71.15 8236 73.05 5071 74.41 10720 75 3082 79.84 1764 81.11 1623 82.92 5985 87.42 5937 88.31 6539 89.4 693 92.72 3092 94.85 10890 96.85 16160 97.93 2610 98.7 428 105.35 253 110.55 1984 111.66 816 112.32 13190 114.59 1381 120.47 9332 121.82 6854 123.66 9446 125.17 167700 126.08 240300 127.17 102900 128.16 245900 129.08 192400 136.09 4369 136.87 3968 138.16 60220 139.29 52740 140.24 69850 141.11 105600 142.22 18000 143.04 28030 144.13 43940 145.24 9603 147.84 1778 149.79 439 154.07 19880 155.02 9361 156.04 316700 157.13 293700 158.16 11360 159.04 162200 160.29 2380 163.95 4361 164.93 20480 166.07 418700 167.07 151000 169.95 21560 170.82 24810 172.05 2647000 173.24 30890 177.33 1595 181.33 6757 183.92 106500 184.98 155900 185.54 7004 186.09 12740 186.73 9946 190.46 1501 198.99 3453 199.94 162500 200.89 116700 201.83 797400 203.05 19010000 204.19 320600 223.1 536 224.83 3144 225.42 1500 230.46 3974 236.46 17380 247.08 2358 251.34 2973 251.89 6126 253.96 1176 254.8 6933 259.35 32 261.02 2360 261.99 4497 263.12 10890 267.37 861 271.22 5371 278.4 6142 278.98 85360 280.07 703400 281.09 2174000 285.31 5641 293.8 1835 295.4 11170 296.09 5129 297.82 62740 299.09 2915000 306.7 1582 312.89 2945 314.1 112100 315.31 3685 317.12 34670000 END IONS BEGIN IONS SPECTRUMID=21 NAME=9S-HODE-d4 (LMFA02000231) SMILES=C(CCCCCCC[C@]([2H])(O)/C(/[2H])=C/C(/[2H])=C(/[2H])\CCCCC)(=O)O FORMULA=C18H28D4O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1/i6D,8D,14D,17D ADDUCT=[M-H]- PEPMASS=299.2000 COLLISION_ENERGY=18 RTINSECONDS=9.05 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=137 56.91 5636 57.8 11260 59.01 165300 59.98 15190 65.21 687 67.18 4545 67.98 2045 70.47 1050 70.98 21320 73.13 926 74.73 1411 82.03 7041 82.95 46420 84.02 45980 85.35 4186 87.08 14940 88.2 3291 90.62 465 91.88 2539 94.65 14700 95.24 3698 95.84 7476 96.94 85390 98.01 17110 99.33 17890 100.04 6084 100.59 332 106.43 2474 107.99 3029 109.04 3080 109.93 8748 110.89 3472 112.46 7986 113.23 18670 114.28 3392 115.23 19130 119.45 538 120.88 4273 123.05 1112 123.8 8346 125.05 120900 126.08 2121000 127.19 31030 128.16 113700 129.01 6684 134.31 665 136.83 14940 138.05 423 139.94 8566 142.05 180700 143.17 248800 144.15 40000 146.13 2342 147.79 4364 149.61 1650 150.25 12440 151.64 34860 152.26 11850 153.1 121100 154.11 176400 159.16 41 159.86 6165 160.71 3347 162.2 4784 163.78 12110 164.44 4279 165.02 8963 165.62 1996 166.27 1815 168.1 8266 169.94 23580 170.87 83330 172.04 48300000 173.18 76670 173.99 2665 178.34 16500 180 374 180.81 2044 182.18 61760 183.18 129100 186.02 146600 186.67 12920 187.19 56510 192.08 7164 193 23600 193.95 26450 195.86 4044 198.02 44890 198.82 3387 202.92 4126 203.97 1413 206.98 26150 207.64 1716 208.17 27440 209.17 67820 211.12 4193 212.13 2158 212.82 13850 213.46 3882 221.15 4841 222.13 15510 223.87 1897 224.68 5265 225.82 2788 227.28 1942 228.62 882 234.24 4371 236.21 264400 237.13 847800 238.46 10750 240.18 4222 243.13 7756 244.97 6653 245.52 2143 249.37 1576 250.56 1025 251.74 3874 252.53 20190 253.33 13460 255.16 206300 260.19 13510 261.05 31140 262.12 200600 263.11 434400 264.11 3499 264.93 1212 267.24 1261 267.82 1199 271.18 87310 276.1 3025 277.05 31150 278.03 150600 280.09 17860000 281.1 49370000 283.06 4902 296.06 148000 299.12 41800000 END IONS BEGIN IONS SPECTRUMID=23 NAME=PGB2-d4 (LMFA03010251) SMILES=C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H26D4O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=337.2000 COLLISION_ENERGY=18 RTINSECONDS=4.76 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=223 56.53 1829 57.08 231400 57.78 224 58.3 37350 59.15 65930 59.91 139000 60.49 2583 61.13 1687 67.62 3823 68.15 26950 69.03 66320 69.6 5284 70.17 53650 71.05 31670 72.96 23440 78.16 2267 79.87 22730 80.39 2495 80.97 76310 82.08 16700 82.97 123900 84.06 158300 85.09 153600 85.9 17280 87.08 122800 88.07 42760 90.33 10170 93.03 106700 94.01 23710 94.97 70170 95.96 174400 96.97 164700 97.87 43740 99.07 16840 100.06 24220 101 7320 103.33 1391 105.09 5638 105.75 8702 106.42 61270 107.15 83150 108 94400 109.01 546900 110.12 2731000 111.11 2420000 111.98 46370 113.12 6660000 114.42 107600 115.22 80110 116.07 938 116.58 6726 117.75 3662 118.97 11340 120.29 14840 121.18 34780 121.99 264200 123.14 633800 124.13 99180 125.16 54760 126.12 20890 126.71 1700 127.23 36080 128.13 77030 129.15 307900 130.25 9825 131.17 72190 132.3 515 132.91 12200 133.53 2237 134.27 11490 135.13 257700 136.14 48940 137.21 448600 138.13 821800 139.21 413100 140.09 9438 142.2 2933 143.07 121800 144.33 7909 145.34 23170 146.48 2310 147.13 96520 148.12 28820 149.17 54020 150.2 66710 151.16 104200 152.26 21320 153.98 26150 155.14 63870 156.98 8931 159 9345 160.01 77340 161 228600 162.07 40410 163.13 714600 164.18 50660 165.05 334000 166.04 218400 167.1 2944000 168.62 12740 169.19 146100 172.04 4201 173.01 13380 174.13 10300 175.05 67080 175.98 83140 177.07 274600 177.95 215400 179.1 16420000 180.18 1979 181.1 241600 181.67 11310 182.39 231 185.96 163800 187.1 1575000 188.12 42540 189.1 1405000 190.11 12870 191 68850 192 189800 193.09 1041000 194.18 40820 195.11 2243000 196.64 8270 197.79 29360 199.08 1131000 200.22 4060 201.08 572000 202.06 34090 203.02 238400 204.1 3073000 205.12 2364 206.09 3173000 207.23 355700 208.27 73500 209.1 57690 210.03 137000 211.1 4848000 213.12 1461000 214.21 2549 214.89 5857 216.45 1485 217.12 36120 218.22 192300 219.15 133800 220.05 2020 221.1 1772000 222.13 112100 223.06 933100 224.13 7457 225.12 869000 226.13 1058 227.35 14330 227.95 1327 230 10300 231.1 118300 231.68 6897 233.32 6056 234.37 7783 235.02 77520 236.05 259700 237.1 546500 238.01 32320 239.13 11120000 240.17 5139 240.94 27050 241.69 4691 243.18 431800 244.49 6939 245.2 47800 246.62 4391 247.24 10710 247.86 3540 248.4 3362 249.78 7935 251.09 33470 251.61 1100 255.08 49770 256.07 22250 256.64 6667 258.09 7271 259.16 79790 259.84 3477 262.38 64300 263.3 19560 264.5 4991 265.21 18380 265.99 42920 266.99 130400 267.51 17050 268.02 182700 271.38 2354 273.16 45360 273.94 48540 275.13 4316000 277.06 112800 278.13 12470 279.09 35150 280.08 176200 280.94 27520 281.47 4446 282.13 76110 282.96 36290 286.84 184 290.13 226 291.18 120600 293.15 895800 294.57 8343 295.1 442900 297.48 969 298.09 3117 298.65 8378 300.1 5595 301.1 1282000 303.52 1276 307.35 1641 309.07 55290 317.55 4130 318.05 63080 319.11 15110000 334.84 3706 335.39 12980 337.13 38530000 END IONS BEGIN IONS SPECTRUMID=342 NAME=Isoricinoleic Acid (LMFA02000149) SMILES=C(C/C=C\CCCCC)C(O)CCCCCCCC(=O)O FORMULA=C18H34O3 INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,17,19H,2-5,7,9-16H2,1H3,(H,20,21)/b8-6- ADDUCT=[M-H]- PEPMASS=297.2000 COLLISION_ENERGY=18 RTINSECONDS=8.8 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=86 55.2 1321 56.79 29120 58.67 2334 59.3 1593 66.9 1581 70.82 2412 72.89 319 80.83 953 82.92 4078 93.02 1296 94.35 1714 94.91 2870 97.01 501 98.65 5948 99.26 3733 100.11 4678 105.03 5678 108.93 6666 111.41 1311 111.97 928 115.48 542 117.11 6667 120.84 2472 122.9 11820 124.93 154100 126.95 587800 129.95 338 133.28 450 137.13 872 138.86 9479 139.37 2512 140.99 333200 143.54 1527 144.96 6402 147.31 1848 148.86 2959 150.63 538 153.03 542500 154.63 3300 158.5 3051 166.4 480 167.05 34480 167.95 7744 169.01 714400 170.95 6299000 175.2 9202 177.73 3490 178.66 4446 179.51 1622 180.43 2283 180.94 47570 181.61 683 182.36 4318 185.07 6837 201.29 1063 205.28 1157 209.45 823 215.91 2064 218.76 2567 220.56 2036 221.96 3224 222.59 757 223.24 13010 223.99 1286 225.13 42980 225.69 2459 226.87 2106 231.45 2059 238.46 2100 239.1 1429 240.31 1355 241.01 1010 242.98 1831 249.46 1051 251.04 205500 252.12 841 254.89 361 256.43 7363 260.6 6793 261.19 25210 263.16 1112 264.45 545 269.23 1169 279.04 2095000 295.01 1657000 297.03 114000000 END IONS BEGIN IONS SPECTRUMID=24 NAME=PGD1-d4 (LMFA03010248) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1CCCC([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H30D4O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=357.2000 COLLISION_ENERGY=12 RTINSECONDS=2.91 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=94 95.29 1873 96.59 4512 112.66 4711 113.48 394 114.95 14830 118.19 1694 122.77 385 123.35 838 124.17 1529 129.32 8067 137.12 15740 145.28 4519 147.07 1350 149.8 5667 151.2 2212 153.24 1245 156.04 556 167.14 6766 168.65 5157 174.78 4354 177.31 4635 178.84 2530 180.55 12060 181.27 5864 189.02 4882 193.25 2211 194.92 8129 197.62 5369 199.12 572 201.07 2256 203.11 4618 204.76 5706 205.5 9031 209.35 3025 211.03 3404 214.07 2164 217.33 11270 220.9 4106 224.87 5428 226.7 3753 228.9 17720 230.9 7538 233.28 27300 235.03 2678 236.91 1646 239.12 2053000 241.11 14060 243.19 10000 247.36 1414 248.7 23690 249.2 2886 252.82 24470 255.22 2144 257.15 207800 258.55 2956 259.11 4222 261.18 3716 262.92 4537 264.8 357 266.92 2152 269.14 15840 269.99 4853 270.64 13610 272.51 12560 273.08 38460 274.5 5197 275.31 8822 277.1 161200 277.64 10640 279.18 1581 281.09 1066 282.59 688 285.01 2031 287.34 4596 288.56 15590 290.78 2623 292.81 32720 296.88 102900 298.43 467 299.09 14550 303.45 4208 304.99 797 308.8 10750 310.79 1648 313.04 4833 316.96 65640 318.51 2770 319.27 19810 321.12 6667000 329.26 2044 336.95 101100 339.13 1230000 353.2 2999 357.01 497900 END IONS BEGIN IONS SPECTRUMID=25 NAME=PGD2-d4 (LMFA03010007) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H28D4O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=355.2000 COLLISION_ENERGY=12 RTINSECONDS=2.91 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=106 59.47 2303 60.25 1863 73.2 4066 81.14 2451 83.1 1318 84.73 2817 85.27 1934 88.77 2274 92.97 1237 97.28 7813 98.19 383 100.63 1181 101.34 3211 104.4 1621 106.91 5220 107.66 8039 109.42 3119 110.5 1557 111.96 8373 112.53 3888 113.11 11690 115.01 1239 118.98 2759 121.11 1911 122.03 12110 123.16 15540 125.05 4978 126.2 1393 126.98 14770 127.96 1856 128.92 5667 130.83 7367 133.05 4266 135.25 5506 136.39 1991 137.09 15850 142.82 1751 158.82 1895 159.98 3229 161.2 21010 161.88 724 162.48 19430 163.31 6207 166.01 647 166.63 2516 167.17 211 173.64 11480 174.25 8209 175.25 3030 176.04 16530 178.53 9643 182.6 1386 187.72 3275 188.82 7431 189.82 5015 190.7 12270 191.29 13150 193.08 3416000 200.74 2004 202.67 4146 203.36 1154 205.04 6864 206.6 5065 210.73 26870 211.35 11520 216.03 5301 217.26 2258 218.06 18670 219 42480 219.53 2565 221.08 3008 222.21 1700 228.82 1181 229.47 500 231.56 2119 233.13 13800 237.1 10820000 238.93 18530 239.58 6223 240.7 1547 241.21 5216 245.03 9052 246.59 3673 255.05 1154000 255.93 5936 263.77 10910 270.42 12510 273.57 1106 274.21 1162 275.13 8243000 276.63 914 277.91 6727 278.49 5989 284.97 3238 292.87 44280 293.61 26700 297.93 1856 299.28 2124 300.91 53590 305.46 4814 312.58 9309 317.81 2213 319.08 16480000 337.11 3740000 345.29 673 355.09 198200 END IONS BEGIN IONS SPECTRUMID=28 NAME=TXB2-d4 (LMFA03030010) SMILES=C(O)(=O)CC([2H])([2H])C([2H])([2H])/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC FORMULA=C20H30D4O6 INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=373.2000 COLLISION_ENERGY=12 RTINSECONDS=2.07 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=138 58.36 1945 58.86 1333 59.76 4063 60.27 7462 68.98 3124 70.52 2003 71.31 1603 74.97 294 77.01 2431 84.37 7379 93.12 718 94.81 3395 96.71 964 97.27 7114 98.11 625 98.78 14930 99.84 5626 101 15440 101.52 615 108.66 2293 109.96 9806 110.57 1539 111.32 17880 112.1 1848 113.06 18160 114.47 2624 115.51 532 118.92 1371 120.57 4581 123.31 6816 124.05 8409 125.23 2844 126.2 847 127.53 5867 128.59 6213 129.17 172800 133.16 1158 134.99 2048 135.94 3237 136.88 8090 141.3 4719 142.7 3115 144.75 6327 145.3 58110 148.12 3145 149.34 5358 150.27 611 150.88 5521 152.88 11240 153.75 5401 155.15 215000 156.73 574 160 3130 161.4 6907 162.33 21870 163.05 126400 165.02 3109 165.78 6095 166.56 8038 167.23 48530 169.29 1938 171.13 66040 171.78 24040 173.1 36040000 174.99 21610 176.86 3052 178.83 19530 179.95 59710 181.07 1633000 182.51 5794 183.72 1458 184.47 8722 185.22 18670 191.43 8494 191.97 17760 193.07 78040 193.98 8952 195.14 88680 197.12 16650 197.88 21310 199.1 19920000 200.19 1444 200.93 14460 202.84 1278 204.93 245 205.53 5067 210.08 12100 211.07 75770 211.6 881 214.61 3482 218.56 4438 219.21 8674 221.03 38980 221.66 5526 223.17 113300 235.97 4530 236.72 1502 237.27 49940 238.18 8623 239.18 103700 240.9 3795 244.69 1707 245.22 12690 246.92 10510 248.02 14050 249.48 11740 251.18 3739 252.08 7160 255.27 4759 257.07 50980 261.37 4186 264.91 6316 266.98 36840 267.61 17420 268.45 2456 274.44 2955 275.18 55010 281.14 17410 283.12 82060 284.91 3462 289.33 7759 291.68 19020 293.1 2701000 294.92 12220 298.95 15070 300.57 12360 301.1 109600 308.65 10270 311.05 1045000 318.12 5424 319.12 500300 329.1 996200 331.01 2439 335.06 3429 337.15 356300 355.08 51940 357.18 3453 373.12 1091000 END IONS BEGIN IONS SPECTRUMID=29 NAME=(+/-)10-hydroxy-12Z-octadecenoic acid-d5 (LMFA02000458) SMILES=C(C(C/C=C\CCCC([2H])([2H])C([2H])([2H])[2H])O)CCCCCCCC(O)=O FORMULA=C18H29D5O3 INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11,17,19H,2-7,9-10,12-16H2,1H3,(H,20,21)/b11-8-/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=302.2000 COLLISION_ENERGY=18 RTINSECONDS=9.8 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=87 55.1 4994 56.99 4727 58.6 1753 59.16 2157 69.1 619 70.18 217 74.94 361 78.84 1533 80.98 1322 82.14 1128 96.8 3956 97.4 1604 98.35 870 100.55 1099 101.26 697 111.06 16990 111.87 1015 114.06 5629 116.11 58500 117.64 1097 118.92 1962 123.1 26290 130.31 3362 132.11 7043 133.8 6066 134.77 517 137.16 5759 138.6 5728 139.13 177400 141.07 437600 142.18 11060 144.17 32900 145.12 2743 145.8 3198 149.28 2272 149.98 1829 153.78 2411 155.1 15850 157.32 7442 160.07 15300 165.25 10860 167.07 1010000 168.18 394 168.7 6695 169.46 1718 171.22 1314 172.11 988 174.25 5355 175.42 3643 177.44 5054 178 3144 179.58 3196 180.14 246 181.19 1653 183 74930 185.05 169400000 186.29 73630 195.66 7553 197.5 1430 198.23 3396 206.38 6302 210.25 4144 211.92 1978 214.97 5263 218.24 2066 220.15 548 226.34 317 227.35 1731 229.9 2200 235.86 1041 237.7 1895 248.16 5317 254.05 819 256.16 47370 257.8 2283 258.33 18520 263.65 838 264.32 7296 266.07 179900 266.69 4751 272.12 1263 273.29 446 281.5 3238 284.14 13530000 292.82 1751 300.16 1253000 302.15 284600000 END IONS BEGIN IONS SPECTRUMID=30 NAME=10-oxo-12Z-octadecenoic acid-d5 (LMFA02000459) SMILES=C(C(C/C=C\CCCC([2H])([2H])C([2H])([2H])[2H])=O)CCCCCCCC(O)=O FORMULA=C18H27D5O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11H,2-7,9-10,12-16H2,1H3,(H,20,21)/b11-8-/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=300.2000 COLLISION_ENERGY=18 RTINSECONDS=10.29 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=125 52.69 930 56.96 310000 59.08 3691 60.15 1194 69.03 29370 71.02 62810 80.06 48780 81.14 14160 82.95 25120 85.07 2677 85.65 590 86.17 10630 87.02 1165 88.03 14830 89.81 3143 93.16 2580 94.72 18080 95.44 4592 96.29 808 97.1 16680 98.81 5564 101.68 1801 102.26 23680 104.16 9596 105.1 902 106.03 1375 109.04 12230 111.02 299100 114.1 21510 115.11 337 115.97 7587 116.6 5631 117.78 6860 118.44 8465 123.03 11510 124.23 7582 125.04 2212 125.86 1028 126.92 63110 130.49 3487 131.25 884 132.04 3661 132.59 1451 135.53 893 136.05 2553 137.1 103000 139.11 8044000 140.87 40910 142.12 3855000 144.16 108900 146.36 901 147.3 566 148.07 3536 149.85 1047 151.02 7605 152.15 4634 153.05 21910 153.57 2970 155.1 2692000 156.25 12540 156.85 846 158.14 409400 160.1 295800 162.8 1351 163.42 9867 165.08 6282000 166.19 6967 167.14 212400 167.98 3276 169.89 27110 170.77 3329 171.96 35420 173.81 3683 174.38 8093 175.58 4342 177.59 2340 178.86 10810 179.5 1098 181.06 146400 182.11 3619 183.03 105500 185.08 112300 186.2 13230 188.09 2074 188.69 229 192.96 8762 193.73 2529 194.53 3338 199.07 1196000 200.14 10620 202.04 26970 203.54 1804 207.06 9120 208.05 5363 210.52 6517 211.14 120500 214.21 606 219.61 3895 220.2 9235 222.03 2500 225.17 30910 225.93 1617 226.64 1425 228.23 52390 232.78 617 234.6 349 236.05 10580 237.04 1323 238.17 33310 239.03 9063 240.15 228600 248.37 5113 254.1 124900 254.69 1965 256.17 6224000 258.11 108900 261.5 1695 264.16 243200 266.45 238 272.06 25570 282.11 3185000 295.85 1775 297.73 9544 298.34 30000 300.13 437600000 END IONS BEGIN IONS SPECTRUMID=31 NAME=13-HOTrE-d5 (LMFA02000488) SMILES=C(CCCCCCC/C=C\C=C\C(O)C/C=C\C([2H])([2H])C([2H])([2H])[2H])(=O)O FORMULA= C18H25D5O3 INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=298.2000 COLLISION_ENERGY=18 RTINSECONDS=7.94 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=194 52.99 2732 54.95 10180 56.98 152800 57.99 51290 58.98 566300 60.07 4020 67.05 6228 69.01 83610 71.08 265600 72.05 13280 74.12 14800 75.08 2378 79.83 4584 80.4 24490 81.1 41630 82.97 176400 83.75 1217 84.99 191000 85.89 3759 86.61 12040 87.74 5076 89.65 826 90.3 22990 90.94 2272 92.57 6293 93.09 54680 93.92 9120 95.03 75470 95.85 3642 97.1 153800 97.92 3571 98.51 3637 99.3 126500 100.07 339600 101.17 5152 102.14 228300 103.64 1747 104.28 11470 105.92 5956 107.02 50540 107.95 10360 109.02 247400 110.23 3227 111.16 51980 112.75 38490 114.08 19520 115.14 10670 116.07 936600 118.14 1248000 119.26 4155 120.09 6722 121.23 25990 123.04 110700 124.42 5924 125.25 116100 125.89 1802 126.48 56530 127.39 36450 128.17 90380 129.53 3813 130.12 32570 130.98 6157 131.98 11480 132.95 12510 134.6 4844 135.13 145700 136.37 4292 137.08 15220 139.07 21280 140.13 20150 141.01 186200 142.2 46280 143.43 6058 144.12 104400 145.45 2104 146.88 11860 147.82 3375 149.07 120500 151.14 48750 151.9 2985 153.06 82120 154.15 45850 155.04 115900 156.17 18710 157.15 6099 157.77 28790 159 26780 160.13 18420 161.04 126400 162.25 1342 163.02 101700 164.08 13310 165.13 3224 165.68 15420 167.06 628800 168.02 38430 169.04 529500 169.96 18670 170.61 51360 171.14 493 171.67 2065 172.5 7128 173.22 13550 173.95 1901 174.95 41330 176.05 1670 177.07 1048000 178.08 11860 179.05 3735000 181.05 997200 182.1 996800 183.24 2964 184.83 9647 185.55 48760 186.26 9573 187.17 29650 188.12 1267 191.14 111600 192.09 12110 192.94 25110 193.93 22360 195.09 35920000 196.13 11210000 197.31 121300 198.47 22590 199.16 5138 199.88 34700 200.49 2376 201.22 1873 201.97 4711 202.59 825 203.16 4788 203.81 4608 205.08 5277000 206.24 51370 207.07 5285 208.06 112100 209.24 22940 210.17 27820 211.12 1069 213.81 1550 215.98 8778 216.69 1926 218.94 20740 219.61 4920 220.38 47890 221.24 14380 222.12 5250 223.1 14050000 224.1 7205000 225.26 14830 226.16 57390 227.77 15150 228.54 20230 229.88 13290 230.76 174 233.76 11050 235.04 15140 236.16 2289000 237.27 7723 238.29 70630 240.21 93970 241.1 8928 242.13 133300 242.79 5513 243.68 3239 244.22 28750 245.9 6843 246.59 1755 248.18 3522 250.01 5782 251.17 1422 252.14 95630 252.97 5814 254.16 1159000 256.26 37680 257.04 371 260.2 17570 261.02 18800 262.07 329100 263.5 575 265.86 3144 266.82 3189 267.95 41810 269 1515 270.13 2812000 276.06 7850 277.01 23640 277.96 129100 278.89 64680 280.1 17540000 294.96 3509 296.11 233800 298.11 105600000 END IONS BEGIN IONS SPECTRUMID=32 NAME=15S-HEPE-d5 (LMFA03070062) SMILES=C(/C/C=C\C=C\[C@@H](O)C/C=C\C([2H])([2H])C([2H])([2H])[2H])=C/C/C=C\CCCC(=O)O FORMULA=C20H25D5O3 INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=322.2000 COLLISION_ENERGY=18 RTINSECONDS=8.29 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=196 55.1 10280 56.89 2556 57.9 5239 58.49 1751 58.99 186200 60.43 2304 65.02 3793 67.08 33570 68.15 3559 69.06 24940 70.04 2110 71.08 27370 79.22 5339 80.02 402 80.67 3168 81.21 14920 82.12 8998 83.09 59280 84.12 6387 85.16 2161 86.41 7551 90.88 18690 93 224600 94.01 6077 94.89 49740 96.08 3898 96.97 43880 97.48 594 98.18 3548 99.17 8100 99.98 43510 100.81 4395 101.99 168800 105.09 43180 105.92 2875 107.1 376500 108.06 20280 108.68 6910 109.25 14350 110.11 3907 111.3 15300 112.46 23740 113.11 4965 114.12 78400 115.11 8687 116.06 413800 117.17 53570 117.91 13400 118.44 2072 118.96 77090 120.01 5102 121.09 1117000 122.42 6489 123.27 30980 124.4 4396 125.13 3100 126.12 129900 127.37 14970 128.18 27260 129.16 12140 130.01 4547 130.98 38010 133.12 129000 134.1 6538 135.11 32380 137.2 11880 138.3 12680 138.96 3020 140.13 124400 141.35 17940 142.07 94030 143.11 71800 143.76 4774 144.74 15040 145.36 3889 146.04 5178 147.14 403300 148.06 2758 149.05 104900 150.14 2462 150.85 11780 152.25 130300 152.96 20840 154.2 378400 155.37 13930 156.21 40760 156.83 5410 157.44 21540 158.4 20310 159.19 37510 160.06 760 161.18 51710 162.04 1802 163.06 144700 164.68 34230 165.44 15130 166.29 77680 167.07 45790 168.04 248700 171.06 14800 172.17 10630 172.91 12240 173.48 1053 175.06 1911000 176.11 1945 177.01 67440 178.12 80560 179.13 21760 180.06 47610 180.92 57900 181.89 36630 182.62 21030 183.42 20680 184.3 3285 185.08 35540 186.21 1689 187.03 1074 187.81 10340 188.77 17110 190.13 1097 190.97 130900 191.66 6464 193.02 87200 194.26 39770 195.02 9442 195.91 7146 196.76 1755 197.52 5271 199.14 2618 199.91 2764 201.03 127300 201.75 6275 203.05 467200 204.03 7501 205.07 125700 206.14 760600 207.3 6043 207.95 166 208.56 829 210.75 4898 211.95 5070 214.62 3238 216.23 2410 217 12520 219.11 1317000 220.29 61560 221.11 271400 222.43 14260 223.31 418 224.2 25230 225.11 8504 226.01 11140 226.85 3445 229.01 108200 229.79 13570 230.56 10300 231.27 1433 232.07 23340 232.68 3263 233.49 2057 236.16 2992 239.15 3643 239.8 489 241.62 2201 243.35 536 244.08 10630 247.07 591300 248.11 429400 250.02 8404 250.71 9961 252.13 2489 254.02 8836 256.86 4696 257.96 3372 258.55 1724 260.13 2668000 263.52 527 265.26 2205 265.91 2329 268.1 7295 275.97 8833 276.73 1423 278.09 241800 279.7 1513 282.32 1537 286.13 57490 287.45 2206 292.42 2269 294.21 9455 300.82 1830 301.8 3478 302.95 14360 304.13 828200 319.95 13670 320.76 1769 322.1 1219000 END IONS BEGIN IONS SPECTRUMID=33 NAME=17S-HDHA-d5 (LMFA04000108) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\C([2H])([2H])C([2H])([2H])[2H])(=O)O FORMULA=C22H27D5O3 INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=348.2000 COLLISION_ENERGY=18 RTINSECONDS=9.36 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=259 54.95 5450 57.02 8636 57.64 2163 58.35 2018 58.94 138200 65.11 23430 66.47 4620 67.08 91430 68.26 7306 69.01 75370 70.22 2570 71.13 46100 72.78 2350 73.45 9424 74.14 11610 76.26 2075 77.32 1238 78.9 5762 79.44 154 81.03 88700 81.92 8372 82.58 9346 83.13 51140 84.15 11440 84.96 16240 85.67 1349 90.66 9088 91.18 61310 91.97 2683 93.04 230500 94.12 5554 94.95 123200 95.56 19250 96.66 6292 97.29 21300 98.12 3706 99.17 19180 100.11 98030 101.22 4579 102.08 380000 103.4 1822 103.96 9963 105 121100 105.89 24260 107.06 309400 108.04 18390 108.54 3228 109.15 93060 110.04 3593 111.02 52590 111.98 5693 112.57 12080 113.37 17130 114.34 85330 115.03 15300 116.16 755000 117.11 115500 118.14 44350 119.07 345700 119.79 20660 121.11 793700 122.3 4738 122.95 56160 123.58 8976 124.32 7929 125.15 4390 126.11 260000 126.85 26270 127.42 4748 128.1 50390 128.76 8062 130.19 8951 131.04 57940 131.85 14350 133.13 824000 134.23 54240 135.18 90680 136.34 5617 137.24 39500 138.11 50000 138.9 1876 139.43 72080 140.14 476600 141.16 30490 142.18 290700 143.19 64760 144.16 43720 144.7 9999 145.23 105900 146 2296 147.14 1823000 148.3 15840 149.14 93490 149.87 13870 150.8 3830 151.42 34400 152.19 210300 153.1 63180 153.65 15570 154.16 228600 155.07 13040 156.13 119200 157.13 30210 158.07 15990 159.16 182800 160.15 24690 161.16 71530 162.21 13140 163.11 178200 164.23 27810 164.78 5602 165.46 25350 166.25 268400 167.14 124400 168.16 178700 169.04 9084 169.6 2220 170.21 33570 171.23 13320 171.98 12140 173.08 892000 174.16 6335 175 171300 175.68 13970 176.91 26930 177.65 81140 178.35 202000 179.24 11770 180.14 310900 181.33 18460 182.17 72470 182.91 5392 183.53 29300 184.27 26100 185.01 109200 185.7 3620 186.54 9915 187.15 96220 188.16 4532 189 23400 189.93 2644 190.83 76310 191.38 2099 192.07 103200 193.18 49910 194.16 271000 196.49 24830 197.42 4986 198 33080 198.91 34590 199.5 11080 200.1 15130 201.11 3408000 202.19 7948 203 125800 203.54 5309 204.15 65200 204.79 13630 205.58 69360 206.31 20730 207.11 55590 207.66 2731 208.3 51410 208.9 4798 209.57 6568 210.66 15900 211.22 71490 212.03 6897 212.72 30450 213.75 7839 214.92 8150 215.99 6258 216.51 643 217.03 50740 218.11 7242 219.2 51360 220.21 37640 221.41 21390 222.44 13650 223.17 1761 226.37 13510 227.17 70120 229.13 657100 230.22 11160 231.02 106300 232.2 960200 234.47 16850 235.07 1716 236.24 8344 236.93 1893 237.86 3188 238.99 7303 239.86 10480 241.7 937 242.25 3047 242.96 816 243.94 30350 245.11 1003000 246.12 19110 247.13 202900 248.23 32620 248.87 265 249.63 1861 250.25 48590 251.13 6447 252.44 5637 253.19 7051 255.05 166500 255.94 28630 256.53 6196 257.31 10830 258.2 68590 258.78 6247 259.44 1799 260.07 2324 262.18 26110 263.45 3354 265.11 1120 266.5 12720 270.15 55780 270.99 12900 273.06 366200 274.07 505200 275.29 5039 276.35 30790 277.15 1081 278.31 5270 280.63 1892 284.12 10040 286.16 4099000 290.58 1905 291.84 2583 292.47 3323 294.45 3614 299.98 900 301.77 3162 302.48 8913 304.19 549100 306.26 8729 307.52 8178 309.71 6668 310.26 7022 311.27 2801 311.89 24510 312.55 7721 316.18 2818 318.49 3961 319.86 2457 320.45 2584 325.13 2120 325.76 1539 326.44 3379 327.77 24740 328.65 1496 329.22 17980 330.1 594300 345.54 1742 346.25 199 348.14 1193000 END IONS BEGIN IONS SPECTRUMID=34 NAME=13-OH-9(10)-EpOME-d5 (LMFA02000489) SMILES=C1([2H])(OC1([2H])CCCCCCCC(=O)O)/C(/[2H])=C(\[2H])/C([2H])(O)CCCCC FORMULA=C18H28D5O4 INCHI=InChI=1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+/i13D,14D,15D,16D,17D ADDUCT=[M-H]- PEPMASS=316.2000 COLLISION_ENERGY=18 RTINSECONDS=6.41 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=118 55.19 1094 56.63 3869 57.33 3315 58.54 6085 66.92 2492 69.1 2852 71.02 6773 79.89 386 81.51 5549 82.99 17950 85.23 1273 86.17 2037 87.12 16520 94.67 311 95.54 2058 96.65 1197 97.45 2378 98.27 708 99.3 5032 101.08 2215 102.08 14840 104.05 19690 106.02 1263 108.86 6839 110.86 2861 113.25 1932 113.88 372 114.52 370 116.61 1764 118.06 221900 123.18 2708 124.96 12500 126.01 49900 126.61 1186 127.27 10360 129.62 252 132.19 14720 134.98 3256 136.88 19110 137.48 1622 138.69 1400 139.42 3885 141.75 3760 142.39 10850 144.14 915400 145.82 3034 146.81 1523 149.06 13410 150.84 2798 153.03 42990 153.65 1701 154.32 5429 155.11 64880 156.15 23740 158.02 6378 158.87 1558 159.72 296 160.38 7999 163.08 5592 164.87 14510 165.47 2443 167.01 60020 169.93 21010 171.07 1299000 172.38 4630 174.41 1786 174.98 8538 176.09 12490 176.99 26540 179.07 40650 180.54 3244 181.36 7340 182.92 25120 183.89 12810 184.89 40890 185.84 7245 187.89 7314 188.44 1746 190.92 8053 193.08 68600 194.61 398 195.25 34820 196.11 1096 197.1 20370 198.69 3254 201.25 3201 202.87 2137 204.97 4950 209.23 6911 211.04 204100 212.2 9125 213.85 5593 216.62 8299 217.68 6647 220.9 2113 224.32 6597 226.25 3305 226.92 18810 227.55 286 228.5 381 234.19 595 249.33 263 251.99 4484 254.09 63000 266.97 1735 270.22 22570 276.66 832 278.99 1941 280.17 52750 280.89 2000 282.67 1747 283.66 630 288.05 246 293.3 2165 296.67 2100 298.08 1357000 314.17 6906 316.14 1529000 END IONS BEGIN IONS SPECTRUMID=35 NAME=LTC4-d5 (LMFA03020088) SMILES=C(=O)(NCC(O)=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCC([2H])([2H])C([2H])([2H])[2H] FORMULA=C30H42D5N3O9S INCHI=InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=631.2000 COLLISION_ENERGY=18 RTINSECONDS=5.14 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=125 65.93 7137 73.72 13390 74.48 2604 82.35 3713 85.67 2577 86.36 25200 94.77 7478 96.78 9112 99.14 15140 107.6 10310 114.55 9616 115.1 32990 116.89 5232 124.93 1466 125.83 5644 126.69 15520 128.13 296600 140.72 6060 143.09 484500 144.29 1241 145.06 28290 146.16 34240 152.8 947 153.33 20090 159.49 6671 160.08 54670 164.29 1386 165.95 18180 166.72 7969 167.31 20390 170.21 6243 171 47670 176.96 98590 177.53 12260 179.03 434300 182.98 2975 184.67 17410 185.41 26540 191.75 4916 192.47 3881 197.11 68800 207.07 5392 210 247500 218.65 637 227.78 18830 235.72 7817 236.31 808 239.29 7532 240.36 4139 241.76 4864 244.19 925 252.19 3684 253.99 2325000 258.71 360 270.03 4705 271.98 5842000 273.17 7139 287.98 394600 296.9 6273 303.72 6655 304.55 3989 305.91 1393000 312.15 6115 321.68 16750 322.63 5652 323.9 2769 324.63 6498 326.93 7798 328.67 11150 331.14 2862 332.89 3185 335.91 2291 337.98 62830 338.55 492 348.73 1977 356 125600 362.92 5285 376.61 11280 378.34 14710 383.86 7825 386.94 781 414.8 744 419.7 5417 422.74 5818 424.76 4523 426.47 2385 437.51 4538 439 7699 440.49 3779 441 6256 443.43 5343 459.54 2156 461.41 4445 476.92 2052 481.89 41700 482.42 9324 484.78 24560 485.44 8402 486.72 2658 488.89 7340 494.9 33640 495.54 2025 498.27 11850 499.98 627000 505.29 7367 507.39 1198 509.26 2659 512.87 375100 522.6 7814 524.55 14870 528.7 5818 535.94 2337 540.67 2073 550.77 7356 553.84 12210 564.62 2053 568.63 1489 569.22 4358 570.5 5182 588.34 6093 589.15 19560 592.95 152300 593.73 256 610.91 2952000 628.94 38760000 END IONS BEGIN IONS SPECTRUMID=36 NAME=LTD4-d5 (LMFA03020089) SMILES=C(=O)(NCC(O)=O)[C@@H](N)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCC([2H])([2H])C([2H])([2H])[2H] FORMULA=C25H35D5N2O6S INCHI=InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=502.2000 COLLISION_ENERGY=18 RTINSECONDS=5 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=78 57.97 18580 59.37 4983 73.93 136600 96.6 4292 99.02 370700 99.89 9057 109.1 7864 110.93 8751 114.92 130900 115.57 16480 125.22 3418 129.01 22410 129.63 481 131.04 20970 141.16 10160 143.1 3574000 149.83 5927 153.03 14000 154.01 4536 158.87 11360 159.93 252900 160.54 17920 164.85 8622 168.4 11530 173 58790 174.17 2029 175.47 5593 177.01 9135000 178.12 12050 191.89 8821 195.03 6345 207.98 31150 239.36 3871 240.23 62700 242.51 1570 243.9 14250 245.93 2194 247.72 12520 259.73 9608 260.41 42100 277.22 1026 278.31 12980 280.17 3368 286.78 9267 294.08 137400 296.5 1987 303.95 31930 304.53 11540 308.81 7841 312.25 75200 321.19 1046 322.11 409600 322.85 5028 323.83 33280 331.68 5267 332.96 12280 335.26 1647 338.07 556400 356.08 557600 383.52 11160 384.12 281000 391.45 603 392.24 22930 399.72 10360 400.85 7612 415.45 4812 417.71 9519 420.06 1464 424.94 8503 431.05 5157 438.1 21010 441.64 5646 454.06 5592 459.64 7061 464.15 2615 466.01 3399 482.03 2392000 500.02 4903000 END IONS BEGIN IONS SPECTRUMID=40 NAME=Neuroprotectin D1-d5 (LMFA04040007) SMILES=C(CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)C/C=C\C([2H])([2H])C([2H])([2H])[2H])(=O)O FORMULA=C22H27D5O4 INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=365.2000 COLLISION_ENERGY=15 RTINSECONDS=5.72 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=191 68.92 10830 69.5 1765 70.32 6330 71.07 6056 77.23 3343 82.34 5380 83.01 2851 83.57 1214 86.58 2542 90.85 1225 93.03 338000 94.12 31890 94.9 28970 95.43 460 96.7 6070 98.27 3421 100.47 333 101.1 2589 102.16 12480 104.25 338 105.1 8915 106.34 7231 107.25 13200 108.03 27290 109.25 25260 110.25 15720 111.39 2372 116.03 27020 116.98 6249 118.69 7935 119.29 28130 119.8 312 121.14 3173 122.99 18670 123.51 5506 124.28 14160 126.27 8816 127.18 6584 128.23 414 131.38 596 133.61 922 134.36 1102 135.09 15560 136.04 354600 137.14 399300 138.19 75290 139.12 2041 140.24 1259 142.29 25420 143.35 7098 145.27 6090 146.09 3426 147.38 3117 148.09 3002 148.96 10280 150.17 13790 151.09 21530 151.79 1503 153.14 1505000 154.15 769300 154.9 5824 155.47 2183 156.12 11220 159.19 18770 160.13 8784 161.04 51560 162.08 17620 163.43 3011 164.06 6641 164.66 18950 165.61 26290 166.27 26650 167.1 41830 168.59 2139 170.2 1585 171.18 26090 172.05 4201 172.64 9614 173.35 1224 174.02 2932 176.48 5912 177.68 11630 178.91 191 179.92 7620 181.03 8846 182.12 44990 183.19 4492 184.77 5742 185.77 3665 187.06 4454 188.05 16630 188.79 1947 189.35 998 189.93 29850 190.68 6967 191.52 12550 192.22 5813 192.85 4721 193.36 84550 194.12 201500 195.28 15620 195.93 2929 197.44 1685 199.2 44560 199.72 4486 200.33 41370 201.75 2372 202.31 14870 202.83 2120 203.43 24270 204.63 7400 206.23 3038 207.91 3748 208.47 3933 209.03 8440 209.73 925 211.08 555900 212.13 981600 214.77 12860 215.52 3302 217.06 81460 218.11 216400 218.62 5683 219.14 12940 219.93 59810 221.98 8556 223.88 20590 224.81 8217 227.08 39220 227.91 14960 228.88 19170 230.18 6068 231.19 12100 232.8 4128 233.38 37070 233.96 2626 234.72 956 235.5 2145 243.53 23390 244.11 11220 244.82 11630 245.55 12400 246.2 75610 247 41830 247.54 9717 248.11 68690 249.3 10450 249.9 5977 252.5 959 254.2 2204 254.95 4804 256.4 6329 258.08 3836 261.98 92730 264.22 10670 266.14 3830 269.04 10200 271.1 3604 272.02 44010 272.9 151700 274.16 10790 275.24 13130 285.38 53840 289.28 8098 289.93 14920 290.92 40020 291.47 4500 292.62 6421 293.17 1535 294.11 7067 294.81 4253 300.98 11120 302.1 21140 303.12 307100 303.74 3751 306.16 3977 309.07 2469 310.57 6004 317.33 3273 318.66 3235 319.19 3682 319.92 6923 320.58 19270 321.25 14840 328.57 2744 329.1 74220 336.89 6067 342.41 2885 344.16 6444 347.08 159600 365.11 1472000 END IONS BEGIN IONS SPECTRUMID=41 NAME=Resolvin D1-d5 (LMFA04030017) SMILES=C(CC/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\C([2H])([2H])C([2H])([2H])[2H])(=O)O FORMULA=C22H27D5O5 INCHI=InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=380.2000 COLLISION_ENERGY=18 RTINSECONDS=3.47 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=236 51.36 1707 53.04 2483 57.01 10540 59.05 47440 60.76 10310 65.15 4648 69.06 274500 70.71 10660 71.25 5896 71.98 7600 73.03 24510 75.13 271 76.3 2399 77.15 4174 79.09 18340 80.33 7646 81.14 30310 82.73 11610 83.4 5542 84.04 1392 84.97 119200 85.5 7942 86.05 2144 86.6 1612 87.16 17160 88.32 3068 91.11 136500 92.22 13160 93.02 171300 93.6 2487 94.4 5255 95 135300 97.09 1271000 98.08 11140 98.85 23690 99.68 3195 100.23 7119 101.2 13070 102.12 248900 103.92 3547 104.75 23280 105.29 3702 106.16 110100 107.09 209000 108.24 59920 109.14 130100 110.01 1145 111.01 44810 111.86 18450 113.04 197700 114.87 28610 116.17 246500 117.09 439300 117.6 4932 119.06 439600 119.93 28310 121.14 2027000 122.27 5878 123.01 134400 123.65 63150 124.39 14500 125.22 111100 126.26 120000 127.17 89120 128.13 43570 129.4 3993 130.17 5088 130.79 1697 131.38 14310 133.14 302100 133.93 35380 135.14 3383000 136.17 5475 137.11 27550 137.94 12410 138.95 89850 139.47 4967 141.11 8141000 142.25 239400 143.19 53530 144.64 7327 145.14 221100 146.18 22030 147.13 33180 148.12 11300 148.92 23880 149.71 259 150.37 5211 151.11 44770 152.08 61300 153.27 23120 153.98 19610 154.71 1733 156.13 3868 157.2 10510 158.21 4913 159.24 39660 160.54 5887 161.13 112700 163 145700 164.09 1691000 165.24 21740 165.93 4824 166.49 44470 167.53 22560 168.19 56110 169.22 50210 169.98 34800 170.92 218200 171.5 5367 172.2 3326 172.75 18470 173.59 2218 174.17 8971 175.06 169000 176.12 183700 176.9 25740 178.16 52550 179.06 109600 180.04 7456 181.25 13140 182.13 73400 182.64 2000 183.26 18790 184.98 52200 185.61 5553 186.15 13400 187.1 19890 187.92 1118 188.93 41710 189.54 2748 190.13 37830 190.78 6198 191.33 39000 192.22 91830 193.38 9130 194.18 578600 195.25 6846 197.24 60300 198.44 3196 198.99 17740 199.79 5639 201.11 18400 202.2 175600 204.35 3666 205.2 15340 206.94 14830 208.18 92940 209.12 11440 210.12 23420 210.85 7848 212.37 4991 213.04 16080 215.1 168500 216.92 15610 217.92 20260 218.72 24910 220.16 6730000 221.75 3827 222.38 6101 223.31 11540 224.06 4899 225.11 10810 225.83 9799 227.21 2174 228.52 6403 229.96 816 230.54 1256 231.11 43050 231.85 7608 233.09 61090 233.8 13640 235 12090 236.2 22100 236.96 44850 238.17 3514000 240.89 17480 241.5 1493 242.6 5491 243.15 40090 244.15 14320 245.21 7614 245.89 8549 246.5 3668 247.23 16040 249.05 2941 249.68 1706 250.52 5230 251.4 1963 253.27 503 254.44 2177 255.1 1671 259.03 76590 260.84 29060 261.64 16520 262.34 21680 263.11 8244 264.27 33200 265.92 19770 266.76 6973 267.38 3234 270.21 11420 272.51 2823 276.93 162500 277.58 20140 279.15 4761 281.06 3680 282.04 105300 282.66 15080 286.59 3762 287.36 1685 288.16 41870 289.52 3904 290.11 14090 292.49 4567 294.93 9319 298.19 12120 300.11 215000 302.09 10300 305.05 4782 305.7 2232 306.37 13260 308.41 26720 314.01 484 318.16 90690 321.38 5279 331.17 1466 334.27 9562 335.02 817 336.09 158000 344.13 58390 351.99 2784 360.4 4515 362.13 93770 371.21 3412 380.11 1336000 END IONS BEGIN IONS SPECTRUMID=42 NAME=Resolvin D3-d5 (LMFA04030018) SMILES=C(CC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\C=C\[C@@H](O)C/C=C\C([2H])([2H])C([2H])([2H])[2H])(=O)O FORMULA=C22H27D5O5 INCHI=InChI=1S/C22H32O5/c1-2-3-7-12-19(23)14-10-6-11-15-20(24)13-8-4-5-9-16-21(25)17-18-22(26)27/h3-11,13-14,16,19-21,23-25H,2,12,15,17-18H2,1H3,(H,26,27)/b5-4+,7-3-,11-6-,13-8+,14-10+,16-9-/t19-,20-,21+/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=380.2000 COLLISION_ENERGY=18 RTINSECONDS=2.74 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=227 53.55 8221 54.88 29470 55.42 845 57.08 23680 58.28 2049 59.2 3390 65.04 234200 67.08 10020 69.1 706800 70.46 13060 71.05 137000 72.53 969 73.15 722 78.72 970 79.98 8302 80.63 1564 81.13 54930 82.95 98740 83.6 4134 85.52 832 88.83 903 91.03 289000 93.04 317100 95.03 1779000 97.09 323300 97.99 4839 98.97 690500 100.27 7819 100.92 96180 102.1 94220 103.02 11560 104.94 33680 105.99 13820 107.06 155200 107.91 3489 109.02 253600 109.87 62720 110.73 9478 111.28 31440 112.93 10290 113.99 7058 115.11 2135000 116.11 339500 117.78 12570 119.13 197400 120.09 1509 121.12 467800 122.1 2717 123.1 437400 124.12 16990 125.03 6762 126.24 114300 127.09 10610 128.03 146400 129.04 82800 130.54 32120 131.17 9982 131.81 3352 132.34 21140 133.07 181300 134.22 72530 135.11 82290 135.85 19000 137.19 2280000 139.12 785800 139.99 4265 140.99 147500 141.52 8753 142.19 25270 143.09 65410 144.2 3497 145.01 53980 145.66 8399 147.16 2082000 148.27 3860 149.19 76530 149.73 10830 150.25 3379 150.97 87570 152.18 17440000 153.4 4702 154.03 152100 155.06 17340 156.08 11380 157.21 19960 157.8 1303 159.09 431700 159.59 14430 160.25 30370 161.02 175800 161.74 37600 162.27 2541 162.92 139600 163.59 7793 165.08 887800 165.66 18300 166.26 8329 167.09 370800 168.09 29770 168.93 8905 169.45 2235 170.14 126600 171.02 41590 171.95 16650 173.05 98660 174.03 5726 175.12 15810 175.64 8336 176.23 9380 177.09 28100 178.17 203600 178.89 25030 179.98 106800 181.05 1294000 182.25 89200 183.23 15330 184.22 1201 184.98 9775 185.96 15980 187.06 170500 187.65 15670 188.97 79180 189.92 11680 191.07 1176000 192.29 41300 192.94 4085 193.77 15700 194.4 29810 196.16 21440 197.05 85640 198.03 11250 199 37430 199.91 13510 200.78 17870 201.43 15150 202.36 2671 203.11 12370 204.14 294000 205.21 7463 206.07 8218 207.1 24020 208.04 1482 209.06 82900 209.84 2163 210.53 24250 211.34 24100 212.96 20620 213.57 11520 214.15 10450 215.14 692300 216.75 22380 218.46 57090 219.13 17040 220.08 5360 222.18 11220 223.3 7652 223.91 2436 224.8 3710 225.35 19950 226.27 12740 227.06 7020 227.76 3670 228.42 1909 230.25 31700 231.45 4319 232.07 3543 232.6 2382 233.12 55820 234.39 1285 235.71 5774 236.44 7420 237.58 11940 240.34 3968 241.1 33370 241.87 2616 243.03 112900 244.12 147800 245.01 9878 245.54 2238 246.24 18620 248.03 7988 249.79 13480 251.07 8106 252.46 944 256.03 3746 257.67 2118 258.26 3421 259.04 56180 259.83 13290 260.52 23820 261.2 6025 262.1 45550 262.98 50820 264.13 49230 266.31 8492 269.22 3904 270.21 1310 272 6120 274.14 23230 276.03 7508 277.09 343800 277.9 14480 282.14 59550 284.27 1726 286.66 7184 287.67 25190 289.8 4167 291.14 5894 292.02 3395 295.78 2252 300.18 307400 304.7 3693 305.98 13420 306.57 4240 307.56 6378 308.18 3593 315.96 234 316.47 2215 318.13 276600 318.85 5358 319.69 3645 323.87 1979 335.94 9708 336.56 685 344.05 87400 362.12 522500 380.11 4971000 END IONS BEGIN IONS SPECTRUMID=43 NAME=20-HETE-d6 (LMFA03060082) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])CCO FORMULA=C20H26D6O3 INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-/i11D2,13D2,15D2 ADDUCT=[M-H]- PEPMASS=325.2000 COLLISION_ENERGY=18 RTINSECONDS=8.3 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=250 54.97 5726 56.22 6617 56.9 7685 57.65 16860 58.93 914300 60.03 34220 61.25 2381 65.05 2294 65.73 1470 67.13 147000 67.99 3217 68.96 38820 69.75 2055 70.99 498900 71.99 2480 72.61 33790 73.23 5918 74.02 4977 74.86 50350 75.81 645 76.66 3503 78.14 205 78.93 13140 79.88 23290 80.94 231800 82.06 11100 82.98 311200 84.17 38210 85.11 42010 85.92 48380 87.04 54990 88.16 34420 89.1 49170 89.81 29490 90.94 158500 92.17 22390 92.94 181200 93.8 69200 95.15 149000 96.05 28420 96.98 143000 97.54 18320 98.19 34240 98.9 64650 99.77 62750 100.27 2180 100.93 104600 101.59 10100 102.2 33800 103.08 43730 103.97 36110 104.64 7850 105.21 127600 105.91 13590 107.04 678900 107.99 23450 109.08 301100 110.39 77770 111.2 89890 112.13 72860 113.27 48120 114.07 50050 115.04 98910 115.98 30040 117.07 76380 117.96 27330 118.96 135900 119.82 12030 121.11 614400 122.19 142700 123.04 181600 124.09 54580 125 74260 126.15 116500 127.02 99010 127.94 76530 129.15 142600 130.12 38230 131.12 116900 131.89 2450 133.16 146200 135.09 1008000 136.24 79190 137.1 98370 138.17 76160 139.33 64730 140.27 86580 141.11 263800 142.24 84750 143.1 165300 144.21 18730 145.01 190500 146.02 5858 147.09 202800 147.99 83380 149.16 778600 150.16 196100 151.13 92710 152.13 182600 153.14 137300 154.16 82120 155.09 293100 156.12 82270 157.14 281800 158.1 32120 159.08 350600 160.04 7275 161.11 160700 163.03 930500 164.14 269500 164.97 197000 165.98 160500 167.13 304200 168.2 232000 169.15 227000 170.17 118400 171.11 187000 172.06 26680 173.04 455100 173.83 51850 174.76 43730 175.52 30800 176.94 973000 178.13 181700 179.07 154900 179.91 151400 181.1 258000 182.13 97600 183.13 329300 184.27 35080 185.09 57700 185.99 46180 187.14 248400 188.38 2579 189.14 8007 189.93 51400 191.06 443000 192.07 155300 192.97 160300 193.97 188300 195.12 477500 196.06 5243 197.07 736900 198.23 15190 198.99 51880 199.71 27350 200.34 10160 201.03 156400 202.28 9220 203.15 9109 204.05 10190 204.97 90290 206.11 148200 207.04 111100 208.03 319600 209.07 511400 210.32 14100 211.26 112400 212.38 19960 213.21 72200 214.16 13410 216.04 3756 217.18 33140 218.22 15170 219.15 31240 220.07 62940 221.15 230900 221.83 14750 222.35 24860 223.13 595900 224.28 21020 225.04 179800 225.99 103400 226.53 12540 227.16 256100 228.1 43800 228.86 6459 229.73 13210 230.83 43710 232.06 50150 233.16 33170 234.15 28050 235.06 102700 236.11 35840 237.07 32350 238 16420 239.11 180400 241.18 672 242.29 32270 244.07 13630 245.4 2492 246.12 38310 246.99 73150 247.53 4768 248.1 140700 249.19 202300 250.1 8535 251.17 4553000 252.27 3446 253.12 242200 257.12 3839 258.34 7074 259.15 18600 260.04 8246 260.98 113000 262.15 1227000 263.15 1694000 266.11 40700 267.04 122900 268.03 228100 269.16 76190 269.67 3323 270.49 2402 271.19 1897 272.37 5245 273.24 11620 273.97 8207 274.9 8723 275.95 118600 277.12 512800 278.11 19850 279.12 6944000 281.14 8402000 283.25 10440 283.81 247 285.44 3965 285.99 16330 286.8 6223 287.53 189700 288.18 21870 289.07 1108000 290.75 958 291.65 1955 292.31 42090 293.48 7142 294.02 1165 295.09 4784000 297.1 878200 302.72 5037 303.34 17580 304.01 13210 304.96 34400 306.06 3868000 307.06 7514000 309.22 194 320.33 2026 321.13 7970 321.9 67870 323.09 1180000 325.11 51120000 END IONS BEGIN IONS SPECTRUMID=44 NAME=tetranor-PGDM-d6 (LMFA03010252) SMILES=[C@H]1(CCC(=O)CC([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O)C(=O)C[C@H](O)[C@@H]1CCC(=O)O FORMULA=C16H18D6O7 INCHI=InChI=1S/C16H24O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-12,14,19H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,14+/m1/s1/i1D2,2D2,4D2 ADDUCT=[M-H]- PEPMASS=333.2000 COLLISION_ENERGY=12 RTINSECONDS=0.7 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=114 57.8 5245 58.54 5739 59.1 25380 60.04 6694 61.14 3524 61.9 490 70.65 4552 72.54 1949 81.17 7522 83.82 4136 85.26 10980 86.93 36760 87.92 119100 88.91 123200 89.49 19680 91.41 1903 95.35 3413 96.55 9774 103.07 5406 104.08 7818 104.9 8476 106.05 24710 107.09 340500 109.06 1417000 110.31 78830 112.55 1812 115.48 7316 116.3 2908 121.12 451300 122.19 56360 123.09 16180 128.8 2801 129.39 17540 130.15 206900 131.17 153600 131.96 3573 132.77 20050 135.07 480300 136.22 15750 138.67 824 140.22 2681 142.03 21400 142.55 5029 143.09 72820 145.01 49310 146.04 9060 146.99 12390 148 232800 149.14 5321000 153.03 1669000 154.26 116900 154.99 15170 156.98 7492 157.96 4143 159.89 449800 161.09 5943000 163.03 337400 164.03 235300 165 276400 166.06 15580 171.25 23110 175.35 8719 179.13 1689 181.29 12620 182.13 19480 185.86 33110 187.1 290400 189.67 11450 192.62 210 194.89 5318 198.6 1490 199.11 2416 201.53 1307 204.05 2704 206.04 4275 207.04 173000 208.1 347700 209.2 278900 211.08 21270 213.16 6766 214.96 3536 215.81 23070 222.99 14620 226.5 16030 230.66 12250 234.1 366800 235.11 336000 237.3 14760 239.07 5526 240.82 7198 248.49 4580 249.56 7884 251.02 144900 251.95 332000 253.12 11280000 254.88 5855 255.45 4222 259.74 7422 261.39 8271 271.14 1630000 277.89 85240 279.08 1017000 281.17 7238 290.72 2011 295.04 12910 295.92 666300 297.03 5728000 301.37 2410 310.7 11950 312.47 1287 313.89 30710 315.07 424900000 324.89 995 333.08 64270000 END IONS BEGIN IONS SPECTRUMID=45 NAME=5-Oxo-ETE-d7 (LMFA03060083) SMILES=C(O)(=O)CCCC(=O)/C(/[2H])=C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C20H23D7O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/i6D,7D,9D,10D,12D,13D,16D ADDUCT=[M-H]- PEPMASS=324.2000 COLLISION_ENERGY=18 RTINSECONDS=10.9 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=204 54.95 4755 55.89 964 56.97 49940 57.69 31980 59 1834000 60.14 140500 61.16 9032 65.15 12000 66.05 21260 66.91 19520 67.48 1073 68.05 472 69.03 483700 69.97 44090 70.99 1269000 72.19 34010 73.48 9106 74.17 1070 77.94 2262 80.08 3322 81.1 22740 81.98 13230 83.08 101200 84.06 199300 85.02 178500 86.03 226300 86.99 111700 87.98 25520 89.11 3507 91.13 4039 91.89 1442 92.42 1989 92.97 4206 93.7 16720 94.93 97910 96.01 80680 97.1 32120 97.77 3999 98.46 22860 99.09 6094 99.8 4841 100.42 900 101.21 4319 105.85 21920 106.49 3063 107.06 34980 107.96 7090 108.72 94800 110 704700 111.09 1191000 112.17 668700 113.06 410600 114.17 78100 114.88 4427 115.46 20560 116.72 5954 118.06 1573 120.2 19970 121.02 34690 121.57 3035 122.14 81690 123.04 86940 123.99 91820 125.18 261400 126.14 195800 127.17 63560 128.28 12120 128.97 306900 130.06 1288000 131.06 771600 132.18 104700 133.08 16620 133.61 2238 134.26 41440 135.15 7183 135.83 46400 136.94 100500 137.94 58510 139.49 62030 140.3 12680 141.01 99060 142.08 332200 143.12 158300 144.27 5935 146.69 12460 147.4 8353 148.2 25270 149.31 8810 150.21 24250 151.05 142500 152.19 324500 153.11 296300 154.03 368800 155.09 368900 156.03 371000 157.02 366600 158.1 150200 160.04 6862 160.78 19860 161.84 17050 163.12 26240 164.93 92420 166.05 550000 167.14 1592000 168.21 925700 169.29 195600 170.13 198600 171.06 81170 171.88 12260 172.46 3241 173.3 2551 175.87 1526 177.9 140800 178.43 10080 179.06 505000 180.13 563400 181.23 238600 182.24 115700 183.05 81930 184.1 104900 184.67 10560 185.22 37780 186.1 7048 186.91 4674 187.96 5009 189.11 15290 190.03 11950 191 41340 191.57 2298 192.12 68350 193.69 22000 194.46 20350 195.91 14430 196.54 32560 197.25 19130 197.93 35810 199.39 3858 200.07 6881 201.87 1380 202.92 13440 206.1 29880 206.97 95770 208.1 1442000 209.13 3858000 210.24 30090 211.09 94990 211.74 20960 212.39 6856 217.51 4069 218.05 866 221.55 26700 222.47 19780 223.14 3633 223.95 8889 224.66 3220 225.58 778 226.18 2546 227.06 5034 227.98 7180 228.82 4446 229.41 2648 230.23 10590 233.24 57370 234.14 51170 235.12 9355 236.16 21620 237.19 28290 241.93 76340 242.47 7033 243.02 14200 244.32 29770 246.12 4649 248.41 26890 248.96 4461 250.03 104200 251.1 858500 252.16 2032 257.12 15090 259.1 71650 260.18 606400 261.2 376100 262.16 127200 263.07 194800 264.63 1541 272.73 390 275.81 1327 276.49 14560 277.6 26630 279.12 2671000 280.88 5040 281.45 1225 282.34 3359 284.41 7803 285.11 18910 286.12 18290 286.85 6344 293.86 1658 301.2 980 304.09 553600 305.09 525100 312.44 1137 320.03 4712 321.43 932 323.13 4735000 END IONS BEGIN IONS SPECTRUMID=46 NAME=12S-HETE-d8 (LMFA03060081) SMILES=C(/[2H])(\CCCC(=O)O)=C(/[2H])\C/C(/[2H])=C(/[2H])\C=C(/[2H])\[C@@]([2H])(O)C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1/i7D,8D,9D,10D,11D,13D,17D,19D ADDUCT=[M-H]- PEPMASS=327.2000 COLLISION_ENERGY=18 RTINSECONDS=9.75 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=192 54.69 1738 56.15 1297 57.57 557 59.09 191700 60.02 84750 61.19 184 65.3 927 66.86 562 68.17 3431 69 21620 70.04 12380 70.92 87610 72.08 66790 73.11 15990 74.6 1600 79 1044 79.53 1032 80.12 7760 80.82 2404 81.5 7794 82.98 46190 83.77 13310 84.67 83350 85.64 64190 86.15 4804 87.06 9412 88.03 3549 88.69 851 91.87 2283 93.24 6414 93.95 15310 95.02 9569 96.04 12520 96.8 19370 97.38 1000 98.01 13350 99.99 2487 101.21 996 101.83 2143 105.32 1508 106.39 3046 107.28 3586 108.06 5644 108.99 45180 109.92 156600 110.55 21640 111.09 217700 112.28 80280 113.13 27970 114.16 10700 115.73 995 116.34 358 117.78 3926 119 26190 119.97 45080 121.25 23740 121.8 6500 122.45 6230 123.03 23450 124.01 28720 124.6 7019 125.13 25850 126.29 35220 127.09 4773 127.77 15260 130.54 3170 132.35 1307 132.96 4590 134.93 5891 136.29 2835 138.14 51300 138.87 27320 140.1 1308000 142.1 708200 143.25 15080 143.82 6813 145.45 4967 146.17 10310 147.07 1334 147.97 1784 149.27 20160 150.1 57220 151.1 36340 152.01 5198 152.62 5091 153.24 7105 153.98 6591 154.64 2176 155.22 92870 156.12 163100 157.11 68510 158.1 66120 160.29 9443 161.5 3159 163.06 23300 164.12 24460 164.93 89980 165.91 138600 166.74 91750 168.02 438500 169.05 583900 169.97 41800 170.62 12270 171.74 6688 172.83 11780 174.1 5878 174.96 739 176.77 17540 178.21 4251 179.85 30380 181.25 97480 182.03 66940 182.85 80170 184.07 5501000 185.47 94090 186.24 128500 187.06 49800 187.6 14210 188.27 22320 191.3 2750 192 1533 192.62 15590 194.02 23410 195.7 60920 198.16 37090 200.72 3505 204.56 992 205.74 1556 206.27 2077 207.86 61980 209.15 335900 210.16 389300 211.3 116900 212.1 21760 212.94 36370 214.11 1086000 215.18 316 216.35 1979 217.82 1693 219.75 2933 222.1 10720 225.68 4960 226.87 4214 227.87 12070 228.73 26650 229.52 4968 232.27 3050 233.55 1206 234.17 1068 235.23 5913 236.15 93070 237.17 77640 241.24 207 244.92 1369 248.23 7923 249.03 6677 250.05 4287 250.71 1042 252.64 357 253.16 3011 253.88 2165 255.08 641 258.15 1712 264.12 925900 265.15 2318000 269.09 6529 269.63 3065 270.26 4691 271.27 1974 272.47 1681 275.56 3557 279.63 1155 280.29 6954 281.22 11110 281.73 3601 282.27 2458 283.16 265700 284.82 2953 288.35 7500 289.11 20240 290.08 64920 290.84 10730 291.41 11910 296.46 8076 297.32 3465 299.13 96560 306.26 1600 308.03 863000 309.08 2148000 313.37 4559 325.31 493 327.13 2741000 END IONS BEGIN IONS SPECTRUMID=47 NAME=15S-HETE-d8 (LMFA03060080) SMILES=C(O)(=O)CCC/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C=C(/[2H])\[C@@]([2H])(O)CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1/i4D,5D,8D,9D,10D,11D,17D,19D ADDUCT=[M-H]- PEPMASS=327.2000 COLLISION_ENERGY=18 RTINSECONDS=9.21 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=207 54.81 616 57.04 8445 58.09 13460 58.99 228800 59.9 78080 61.23 282 65.01 1098 65.85 2425 67.02 6893 67.61 546 68.17 15780 68.94 14080 69.55 3468 70.28 9370 71.02 38650 72.71 9931 73.74 8402 74.42 4704 75.26 2036 78.63 836 80.77 1966 81.45 1178 82.02 11690 83.04 12200 84.11 49090 85.13 35310 86.02 17820 88.28 4409 89.28 1994 93.86 24940 94.97 52590 96.17 91200 97.16 93330 98.09 27710 98.87 14240 100.04 508700 101.28 13700 104.14 1999 105.15 1772 107.03 7385 108 22750 109.08 59820 109.61 9472 110.28 101400 111.11 36160 112.18 55680 113.1 131300 114.02 634700 115.15 439100 116.08 109200 118.16 15800 119.17 18850 120.1 53710 121.05 23840 122.23 23880 123 37640 124.06 225900 125.18 323400 126.12 317600 127.09 471900 127.66 28380 128.24 177700 129.99 14290 130.49 589 131.31 7512 134.15 2309 136.06 27690 137.04 33190 137.87 43370 138.7 56590 139.4 13890 140.19 76330 141.15 127600 142.13 63450 143.12 22620 144.57 23920 145.23 3274 146.25 7011 146.96 4823 147.94 9333 148.91 10470 149.65 8394 150.21 17970 151.07 33520 152.04 105000 153.06 97340 154.03 299200 155.13 130600 156.06 130000 156.7 4745 157.25 78710 159.5 3161 160.27 5274 161.13 3697 161.88 13090 164.9 87200 165.46 7417 166.05 104800 167.09 135600 167.75 29940 168.41 125400 169.25 18070 170.04 34830 171.38 29410 172.21 16810 172.91 25880 173.77 16950 177.35 6565 178.08 19990 179.53 3277 180.11 37790 180.96 78000 182.12 3832000 183.3 39490 184.2 23060 184.75 457 185.29 29000 186.42 11910 187.03 28340 188.03 91140 189.11 86910 190.03 39420 191.13 7317 192.04 4880 194.18 28640 195.75 54170 196.68 58970 197.47 7638 198.14 32930 199.1 50860 200.12 34580 200.72 2922 201.33 6947 204.38 1933 205.84 13990 207.01 128000 208.05 188900 209.18 475500 209.81 33900 210.37 666400 211.25 160500 212.3 56600 213.83 8721 220.38 3460 221.66 3411 222.51 20610 224.08 6332 224.95 13200 226.13 2789000 227.36 318 228.05 68250 229.14 157400 230.09 7754 231.99 1565 232.62 3915 233.26 245 233.83 8938 234.93 5847 236.09 43590 237.13 19100 238.16 13050 244.58 605 246.16 6308 247.56 2545 248.31 6367 250.25 2112 251.52 34160 252.28 13490 253.72 4763 254.91 7117 255.54 4916 257.04 1067 259.96 1914 260.7 2231 261.73 18790 263.04 411 264.18 2204000 265.14 2805000 266.3 2024 269.84 6289 270.4 2097 271.01 5543 271.6 3327 273.13 826 273.86 1999 278.36 312 279.43 369 280.2 36370 281.36 318 283.18 424100 286.05 2465 288.48 1368 289.04 58800 290.22 97150 291.14 27290 291.65 1947 297.04 4986 298.89 4473 303.95 2258 304.98 9316 306.22 3980 308.1 2406000 309.12 2885000 323.15 16930 323.98 36970 324.7 6892 327.13 2548000 END IONS BEGIN IONS SPECTRUMID=48 NAME=5S-HETE-d8 (LMFA03060005) SMILES=C(O)(=O)CCC[C@]([2H])(O)/C(/[2H])=C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1/i6D,7D,9D,10D,12D,13D,16D,19D ADDUCT=[M-H]- PEPMASS=327.2000 COLLISION_ENERGY=18 RTINSECONDS=10.24 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=236 53.09 1403 54.2 806 55.97 1561 56.76 25590 57.7 22560 58.97 4825000 60.06 245500 61.18 14860 66.14 22530 66.91 14440 67.89 43810 69.02 77510 69.76 24220 71.02 1272000 72.08 87190 73.11 36810 73.94 2938 78.38 1400 80.44 1934 81.97 20430 82.89 43110 83.44 19540 84.01 104200 84.99 98350 85.95 82110 87.07 182000 88.07 45940 89.12 6598 91.09 932 92.02 7543 93 7691 94.01 32100 95.09 85620 96.18 101700 97.08 71520 97.97 112100 99 40560 99.84 17320 100.71 26620 101.25 1831 102 11380 103.26 1549 104.91 3684 105.98 10180 106.81 18950 108.01 70870 109.02 72760 110.08 200400 111.13 217500 112.04 291700 113.1 145000 113.91 29780 114.52 144300 116.02 41050000 117.19 456100 118.16 52060 119.01 213400 120.1 368900 121.18 134500 122.15 49230 123.11 76220 124.06 66020 125.01 66780 126.14 206900 127.24 158800 128.35 47720 129.14 2924 130.01 245600 131.05 1021000 132.15 252600 133.12 18810 134.27 31020 135.06 7082 135.96 44580 136.57 8983 137.17 75260 137.73 10610 138.27 84960 139.02 45650 140.12 84240 141.1 112800 142.15 466700 143.14 115000 144.45 33060 146.01 7738 146.87 1555 148.11 22120 148.68 1650 149.2 11590 150.13 35890 151.06 23760 152.05 92670 152.99 216000 153.98 133500 155.06 565300 156.28 479300 157.21 110200 158.07 39500 158.96 25610 159.79 14530 160.88 16510 161.72 13450 162.33 1739 162.92 20390 164.49 24910 165.13 43860 166.02 128000 167.03 266400 168.15 557600 169.21 212500 170.11 191800 171.16 204200 171.95 36870 172.73 36120 173.28 1245 173.87 11070 174.39 1713 175.03 6991 176.21 8618 176.84 3298 177.52 17800 179.06 13400 180.08 126800 181.04 89140 181.93 249500 183.05 1137000 183.6 112200 184.29 182900 186.01 12080 186.73 1543 187.24 15870 188.18 17040 189.09 688 189.63 2294 190.29 10580 191.97 6172 192.93 11890 194.11 53340 194.74 4212 195.45 80550 196.23 82290 197.18 121300 198 91960 198.66 29650 199.28 9210 200.07 4793 201.85 7252 204.12 4921 205.91 21500 207.05 87890 208.01 264700 209.13 3871000 210.14 8460000 211.36 309600 212.25 191700 213.15 226300 214.3 5519 216.81 3925 217.5 1759 218.41 864 219.77 1541 220.32 25460 221.11 67900 222.19 164300 223.34 23520 224.22 10290 226.02 40160 226.87 4569 227.43 82580 228.26 60830 229.08 53130 229.74 11130 230.36 37350 232.07 3679 233.23 1289 234.06 14040 234.96 22120 236.15 191800 237.07 417300 237.66 12650 238.43 28250 240.12 14520 240.87 4382 241.63 3921 244.25 1324 247.34 1930 247.87 609 248.41 9814 249.31 10650 250.32 11640 251.07 79440 252.17 101800 253.1 9240 254.13 219000 255.08 492000 256.14 2869 256.87 5269 260.05 1924 261.09 8216 261.91 6614 263.05 527800 264.15 7152000 265.14 16110000 266.6 48290 267.49 20690 268.19 2790 270.04 6696 271.1 23070 272.23 33070 273 11740 273.56 3656 274.65 3085 276.71 3714 277.53 1526 279.51 5131 280.19 84890 281.37 4935 282.02 1097 283.16 601300 284.24 2255 285.12 3597 288.06 30650 289.11 54890 290.08 208600 291.14 81730 292.39 1648 303.91 1170 305.49 16660 307.01 220900 308.08 4775000 309.08 10680000 323.13 10390 323.79 52020 324.58 14160 325.45 4340 327.14 7547000 END IONS BEGIN IONS SPECTRUMID=386 NAME=5S-HETE (LMFA03060002) SMILES=C(O)(=O)CCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 ADDUCT=[M-H]- PEPMASS=319.0000 COLLISION_ENERGY=-20 RTINSECONDS=4.16 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=49 58.53 1014015.4 58.9 298239.8 111 417535.7 114.24 298239.8 115.005 13003256 115.32 3877117.3 115.5741 2147326.8 116.16 298239.8 117 238591.8 123.12 596479.6 128.88 835071.5 129.12 298239.8 129.36 238591.8 136.92 238591.8 151.08 238591.8 162.84 357887.8 163.44 477183.7 165.24 477183.7 167.16 238591.8 177.23 1192959.3 177.48 238591.8 203.2018 22427634 204 596479.6 204.36 477183.7 204.96 656127.6 205.44 596479.6 211.08 298239.8 212.88 417535.7 215.04 477183.7 219.12 238591.8 223.08 298239.8 245.28 298239.8 247.2 1312255.1 247.44 298239.8 257.1253 103429568 258.6505 2564862.5 259.2 238591.8 259.68 1192959.3 265.68 238591.8 273.12 238591.8 275.16 775423.5 282.84 656127.6 301.0195 26483694 301.68 5070077 302.16 894719.4 319.0604 39308008 319.9143 2803454.3 320.235 656127.6 320.52 238591.8 END IONS BEGIN IONS SPECTRUMID=49 NAME=10(11)-EpDPE (LMFA04000035) SMILES=C(CC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=343.2000 COLLISION_ENERGY=15 RTINSECONDS=10.88 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=140 59.01 13060 66.7 570 67.26 9929 68.73 246 69.23 14670 71.16 20160 73.05 9249 81.01 4039 83.17 1270 84.92 2024 85.46 6693 90.95 7644 93.08 24250 94.61 1728 95.11 83690 96.97 10850 100.77 2691 102.89 1955 106.94 11400 107.45 3220 109.08 27090 112.69 9530 113.29 5082 116.78 796 119.27 10320 119.87 5276 121.09 289000 123.03 9225 125.02 454 130.95 11030 131.51 5535 132.68 3287 133.22 14130 134.54 4643 135.16 211200 136.94 11570 137.57 2789 140.98 3054 143.34 1838 144.78 2406 145.33 7408 146.76 571 147.27 17300 149.1 326700 150.48 338 151.11 20020 151.65 2302 153.13 1805000 154.82 2693 156.8 2137 158.47 10460 159.97 3676 161.09 133500 162.98 61610 165.18 146400 167.56 1165 169.23 1586 170.81 8261 171.44 656 175.12 60250 176.09 27110 176.83 14750 177.61 13920 181.09 118300 184.48 537 185.41 8208 187.11 12770 188.63 23910 189.17 19170 190.07 256500 190.89 18860 193.01 33320 193.96 143400 196.94 9341 198.93 10440 199.5 8683 200.98 4784 202.58 1200 205.03 9213 206.8 10780 207.46 724 209 14290 211.8 4484 212.72 3648 213.24 2374 214.94 18610 215.53 3344 217.28 5078 219.22 1745 220.94 2813 224.49 898 227.18 45480 228.14 3483 231.37 18540 233.07 7097 233.75 4258 235 15650 236.71 10090 238.58 6439 239.09 15560 240.01 3033 241.42 2225 243.22 26800 244.73 10990 245.49 3599 251.2 886 253.27 1152 254.97 8405 257.34 3185 261.44 2306 262.06 3812 267.14 3396 270.53 8515 271.24 4167 272.89 7724 274.74 6326 277.09 11750 278.46 350 279.01 26750 279.57 2246 281.08 378500 281.98 3516 282.5 1821 283.08 31790 286.32 1987 287.38 5973 297.22 10480 299.08 217400 299.62 8770 300.34 2683 302.84 24100 303.4 9597 306.51 6808 311.08 5701 312.6 2069 315.23 6520 322.97 21060 324.05 7348 325.12 115500 343.14 835600 END IONS BEGIN IONS SPECTRUMID=51 NAME=10,11-DiHDPE (LMFA04000040) SMILES=C(CC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-11-14-17-20(23)21(24)18-15-12-9-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=361.2000 COLLISION_ENERGY=18 RTINSECONDS=7.83 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=179 50.84 793 52.64 1604 54.99 62050 56.61 8068 57.11 104100 57.96 501400 59.03 644600 60.58 381 63 702 63.66 4577 64.56 2058 65.15 3341 67.04 118000 69.08 134700 71.03 590100 72.05 11420 73.06 7097000 77.11 3091 79.01 12890 79.91 12340 81.04 245500 82.22 17040 83.09 468200 84.03 16860 85 560600 85.95 1391 87.04 262900 91.13 98250 93.14 278900 93.97 983 95.04 1806000 97.01 359900 97.98 1784 99.05 613500 101.07 6691 102.61 1437 105.08 13690 105.99 42600 107.13 467700 109.14 897000 110.1 84920 111.04 939000 112.19 99850 113.03 304700 117.27 14520 119.06 149600 120.06 17620 121.16 2895000 122.17 2355 123.11 142900 124.03 24860 125.11 467800 126.02 3428 127.16 64490 128.3 5408 129.2 8304 130.57 3607 131.12 404600 131.99 1620 132.52 33650 133.22 222800 134.13 5625 135.18 1531000 137.16 945900 138.15 274600 139.17 944000 140.06 9219 140.96 11140 143.47 8615 145.14 61860 146.16 15830 147.13 455600 148.03 2920 149.14 8823000 150.61 23340 151.19 283200 151.96 8381 153.11 59070000 155.17 596700 157.25 1978 157.88 2924 159.02 99250 159.81 29090 161.12 600200 163.04 388900 163.98 3340 165.08 1505000 166.03 46120 167.08 5334000 169.53 760 171.08 297900 171.68 6625 173.06 53060 173.6 7476 175.14 676000 176.1 84220 177.02 326900 177.62 16560 179.11 940100 181.07 1087000 183.06 5079000 184.14 1718 185.13 9441 187.18 285000 187.89 2671 189.12 2496000 190.23 354700 191.08 174500 193.08 3867000 194.13 407500 195.21 47940 197.61 547 198.72 9963 199.53 7685 200.48 821 201.15 15700 201.79 3308 203.16 78900 205.02 167000 205.94 16870 207.13 2290000 208.24 57870 209.08 26310 209.63 10680 211.08 1933000 212.33 19090 214.32 4520 215.15 19350 215.76 1478 217.04 9614 217.82 7559 219.05 766 220.9 37260 221.47 16800 222.71 2289 223.21 26040 225.38 5535 227.13 264400 227.72 3033 229.22 12080 229.97 6143 231.49 3268 233.59 2588 234.52 3804 241.44 951 243.22 137700 244.25 4951 245.14 150800 245.66 7229 246.72 5143 247.27 23410 249.43 6398 256.18 15850 262.4 3875 263.2 2614 265.21 24750 267.79 198 270.93 12880 271.47 3231 281.14 1575000 284.72 9323 287.08 31120 289.03 14150 291.08 3464 293.06 11360 297.71 5216 299.14 1087000 300.27 2900 303.13 6842 306.82 21170 307.45 3699 315.09 78420 316.66 10690 317.2 144900 325.06 399900 333.05 3900 343.13 1822000 358.78 3894 361.13 16870000 END IONS BEGIN IONS SPECTRUMID=394 NAME=Arachidonic acid (LMFA01030001) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC FORMULA=C20H32O2 INCHI=InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15- ADDUCT=[M-H]- PEPMASS=303.0000 COLLISION_ENERGY=-20 RTINSECONDS=4.85 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=19 125.04 793610.4 205.2218 23808314 206.64 577171.3 231.12 793610.4 243 1010049.7 259.2034 128853480 260.16 2597270.5 260.6956 3390881 261 721464.1 261.708 1875806.5 267.1371 4617370 269.04 1154342.5 285.1173 11832010 285.8585 1298635.3 301.1657 1731513.6 303.0429 303375616 304.4143 4617369.5 304.7528 2020099.3 305.92 1731513.8 END IONS BEGIN IONS SPECTRUMID=1711 NAME=(+/-)-15-HEPE (LMFA03070032) SMILES=C(CCC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=433 50.00843753 35.841999054 50.15035908 35.2678375244 50.23687035 38.3637619019 50.24301232 41.7218551636 50.30144059 35.0946846008 50.62051734 34.2990150452 50.70126679 35.3560409546 51.09473166 35.0450820923 51.10156204 41.1741256714 51.15506431 34.2183837891 51.68803407 35.0037155151 51.98892924 37.1283073425 52.215868 36.76587677 52.40436326 35.5061416626 52.41583328 39.6110420227 52.48001672 32.9845962524 52.53100283 34.2585487366 52.5863367 34.7327690125 52.770363 35.0417404175 52.81641505 38.0680999756 52.93998708 50.6164169312 53.1077249 37.0293731689 53.43404188 34.689239502 53.5291386 37.8201942444 53.63452396 44.1167793274 53.66456105 41.6567573547 53.6943915 37.1856842041 53.79625129 34.6698112488 54.3557203 36.5711174011 54.39306712 35.1428718567 54.8649935 35.3614807129 55.13802018 37.3794403076 55.16981851 39.7996292114 55.48988378 36.3134040833 56.00520775 43.854801178 56.10658199 38.8123970032 56.25441921 39.0626144409 56.4633054 43.3348884583 56.48896044 50.9161643982 56.57622577 32.0622024536 56.65201932 35.7481880188 57.01880778 36.3716087341 57.03466268 211.2404937744 57.12656121 46.9174232483 57.18025297 39.2605819702 57.32204826 47.4207992554 57.49264116 33.8763275146 57.68647115 38.8093414307 58.0279294 37.8645324707 58.04736607 39.1203269958 58.11890155 44.4304008484 58.2380581 34.131401062 58.47186757 35.6467247009 58.50467113 30.2898616791 58.7004228 38.9997291565 59.01387512 10758.2890625 59.36430873 38.7730674744 59.4384311 38.8448524475 59.59229468 37.9065055847 59.75410893 41.2149963379 59.85879128 35.7282142639 60.00498472 38.483543396 60.35277346 40.7599449158 60.47511071 36.0010604858 60.53895261 35.3147506714 60.83988649 42.3425750732 60.85529457 41.1097259521 61.22206486 73.3550262451 61.57790828 39.1460952759 61.93170515 36.2969207764 62.00394258 41.4506072998 62.86339003 36.3150138855 63.16575474 34.2493629456 63.28944017 40.139213562 63.30450919 47.5167922974 63.39692193 34.2516174316 63.42928479 37.5996055603 63.65898552 39.3519973755 64.46784644 43.025188446 64.51661901 34.8492774963 64.59633813 40.6509361267 65.1827133 36.6765975952 65.43523081 36.9153747559 65.46219742 38.8390388489 65.73665113 35.2905540466 65.94890753 38.9783668518 66.0190272 42.769569397 66.41068054 37.5276908875 67.05541919 356.3238220215 67.20366909 41.2642250061 67.66313813 38.9393310547 68.69475215 35.4790725708 68.70776097 41.3377990723 69.01819778 37.7543792725 69.03463505 737.0709838867 69.11488352 35.8343353271 69.16228737 39.2733192444 69.48376329 36.8204307556 69.59376046 36.2583732605 69.59962726 40.0441513062 69.82888655 37.1782150269 70.16709468 34.6211280823 70.55990046 43.5520401001 70.873474 35.3550872803 71.01388011 87.886680603 71.65906466 34.8883018494 71.7865147 38.4262123108 71.89872685 40.0941505432 72.09500355 36.0054740906 72.91285399 43.5649337769 72.92933681 37.4695663452 73.48291936 39.6045646667 74.21347621 35.2275009155 74.36298518 34.0733604431 74.45662086 33.6926269531 74.5090589 33.9861183167 75.33861543 34.381023407 75.46580882 40.4260063171 75.77505132 43.0636138916 76.23714613 40.2701873779 77.09004721 47.0070762634 77.52167611 37.4257316589 77.61066258 37.0428657532 78.25578794 40.8793258667 78.44799264 35.6467971802 79.49777139 41.4263343811 79.97947435 37.9399032593 80.11642901 41.6577033997 80.21922819 33.3809623718 80.74936279 34.5984725952 80.86132978 36.2960586548 80.96534989 35.1555328369 81.43258933 39.7870941162 81.54665765 38.0304374695 81.7877727 34.8056869507 82.11327064 35.8374290466 82.33222456 41.9205627441 82.37329097 34.517578125 82.41056321 37.4893302917 82.61540276 35.1572685242 83.05029351 447.8603210449 83.20027384 36.8378105164 83.32620046 39.8725700378 83.59663655 35.1251945496 83.77088012 35.8807106018 83.89621174 35.2383460999 84.380379 36.8030586243 84.38364877 34.7798118591 85.00974692 33.6526527405 85.16973512 42.8068733215 85.66369105 35.7363815308 86.53106811 43.3515090942 87.21937532 43.3052635193 87.6765223 36.9842987061 87.86260009 37.389793396 87.90614701 35.9179077148 88.76835388 43.8360595703 90.99159118 35.0929832458 91.05555751 86.3077087402 91.28270178 42.6144981384 92.05865674 38.6093063354 92.62315431 34.3036270142 92.7438154 37.3401985168 93.07105603 566.2083129883 93.67571081 37.5435752869 93.73600797 36.0189933777 94.96113066 43.4437599182 95.05026606 241.1843109131 95.10731717 44.4017333984 95.52421732 39.6835899353 95.56960337 50.5151023865 95.90009327 41.0631408691 95.99214858 41.5282554626 96.04360924 40.8609619141 97.06599828 1235.5656738281 97.41225246 40.1954498291 97.94333273 44.641204834 99.3576167 35.1686477661 99.42847255 36.2572937012 99.44991848 34.3704948425 100.2603605 36.9289245605 100.5944159 32.9439544678 101.2228105 38.2508544922 101.2303343 38.2146987915 101.2780276 43.9174118042 101.7390336 39.8211708069 101.8373069 43.6175193787 101.8661501 39.3992538452 101.9506666 41.9186477661 102.043057 43.3479156494 102.0533049 35.2855987549 103.0418712 40.3830375671 103.2808759 32.2872886658 103.7870034 38.083442688 103.962972 35.6914863586 104.6278838 35.260559082 104.7417417 35.2431221008 104.9524355 36.9946517944 104.9712466 37.8351821899 105.0711796 98.7615432739 105.9787655 41.220916748 106.2802317 42.4375152588 107.0867234 2305.3974609375 107.2530952 38.8429794312 107.2910694 36.9783859253 107.5490087 41.0804519653 107.8348336 41.0555763245 108.0682971 39.88331604 109.0662563 55.3599014282 109.5846298 45.6064033508 109.7115338 38.561290741 109.7495473 34.1064872742 110.6805012 40.9241828918 111.0817058 2838.8352050781 111.4596486 40.7395019531 111.8171306 39.011592865 112.6981494 37.4515113831 112.9857998 6324.5336914063 113.0971719 38.842830658 114.3867009 38.1760063171 114.3948463 36.319229126 114.5315654 39.1282615662 114.5507539 36.7888450623 115.6565798 34.7784233093 117.0708546 84.9480209351 117.204079 39.1968002319 117.6218495 36.9908561707 117.796757 35.6348114014 118.2739764 37.6138114929 118.461844 39.1014938354 118.5275819 35.499961853 118.6897441 37.3535728455 119.0867242 561.2878417969 119.4093246 37.3293266296 119.6478506 37.6037940979 120.8452162 40.5212478638 121.0659709 3550.2268066406 121.1023757 6129.4033203125 122.5261533 40.866859436 122.6489622 39.9085159302 123.1340179 39.9579124451 124.759608 38.9000663757 124.8194623 35.8046646118 125.2100435 43.4385871887 126.9795728 37.8901901245 127.2434279 36.3316726685 127.9816904 33.3881340027 128.2045995 41.0559577942 129.016975 42.7444915771 129.4782993 36.7298774719 131.0865786 41.7802581787 131.4742456 35.6524543762 131.5123491 36.15102005 131.8703113 37.8604850769 133.0963192 37.1790084839 133.102421 782.5194091797 133.2540578 32.3464622498 133.4335882 37.5061836243 134.0962587 33.4806861877 135.1180641 858.2337036133 135.8358187 34.3760070801 136.9092709 35.8862075806 137.0971518 400.6852111816 137.1212238 34.6306762695 137.7575981 33.9375572205 138.0313622 43.3473014832 138.5628391 34.0983161926 138.7270252 40.5802764893 138.972011 35.0552215576 139.4656989 45.5299377441 140.1599264 34.7082748413 140.8777055 33.6842346191 142.0391873 35.6303024292 142.7049809 35.6261787415 143.0865273 45.5982551575 143.18829 36.0897941589 146.1769997 37.7203178406 146.2460072 37.648021698 147.1180065 3842.935546875 147.2147811 36.6919326782 148.3642793 38.6258621216 148.7741484 34.5111618042 149.0184647 36.9958000183 149.1336878 1768.9315185547 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219.265626 41.5420532227 219.7735153 38.2179031372 220.146874 601.9678344727 220.8840248 42.2197875977 221.1548812 2666.1633300781 225.7257961 41.3144989014 226.5514837 44.799823761 227.1809323 168.5631713867 227.4847041 43.8696136475 229.1235851 341.6246032715 229.1590093 39.0599327087 229.7426318 38.1701545715 230.8222949 40.4157524109 240.0282332 38.5077285767 240.5780264 44.4400672913 241.7638702 42.4578895569 242.9249387 42.3638458252 246.9828611 41.1966896057 247.1340938 3836.912109375 247.2584805 38.304019928 248.1419302 5381.4985351563 249.8040622 39.16456604 250.6993655 38.8940620422 253.1967057 43.2319412231 254.0251875 41.6540527344 255.1282565 36.901725769 255.2119681 18664.318359375 255.6792635 40.1907539368 257.5347905 36.8216552734 257.9395281 37.9429168701 259.0279052 41.0404701233 259.327482 37.9693374634 260.1181995 41.5625495911 262.1558349 39.6488571167 265.3361563 43.4889411926 268.9264056 37.0903282166 269.162311 34.5061607361 269.5073347 36.4348258972 270.1509505 47.6493301392 272.1019255 38.6289520264 272.2446217 42.4919166565 273.2224598 1354.6413574219 274.3293219 40.0424690247 274.6886999 37.1161994934 275.7803866 42.971534729 282.0027698 37.8254547119 282.8827433 33.5823898315 290.1544277 37.3176078796 291.6350034 35.2030067444 292.969769 37.7152824402 299.2016323 12170.418945312 300.0401944 36.6582756042 303.6521824 44.3428764343 306.2872357 38.8348846436 310.9679072 38.9991950989 311.4428134 47.427734375 311.9508564 39.1448135376 315.5872774 37.9990692139 317.2122408 18464.169921875 317.586195 35.7674484253 318.0049612 38.1970748901 319.0990686 43.0105438232 322.0667141 39.4041557312 325.2762838 36.8718032837 327.4633773 36.5337104797 328.480163 44.0706863403 329.147859 39.2328338623 329.5197524 37.7612266541 331.4623686 32.9792976379 340.9972984 35.7338600159 342.8221023 41.1902084351 343.3287334 38.3136558533 END IONS BEGIN IONS SPECTRUMID=1712 NAME=15-HETE (LMFA03060087) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=91 51.2555801 223.7401428223 51.31221079 244.8389587402 52.71087658 234.8931884766 52.97851576 259.7816467285 54.50286145 224.6078338623 55.83263702 232.8233184814 56.28692603 242.8840942383 56.6114829 275.3621520996 56.64940497 221.9204559326 57.20897509 226.6599273682 59.0139697 266.6604919434 59.7071369 237.139465332 59.80460807 217.2017211914 61.64280033 233.2554016113 62.07996442 202.7228851318 62.23666246 239.5111694336 63.16601122 232.4921112061 64.15077646 213.9058380127 64.8699285 219.0505828857 65.71870558 240.7928619385 67.44369727 207.3575592041 67.58521271 217.9037017822 68.18388518 194.3426361084 70.79361261 223.5965270996 75.31629212 229.2010955811 75.78777679 256.7095947266 79.74742945 236.4871368408 79.74980386 244.2662963867 80.85095685 234.4698638916 88.30122037 239.4945678711 90.44084604 287.5778503418 93.29610931 267.0490112305 93.90947433 267.5499572754 97.51904451 280.2599182129 98.38440795 219.4336090088 100.3420881 250.9481201172 100.6967212 252.2433929443 101.6690443 236.4870452881 101.8510333 226.1761169434 103.1435607 245.2552490234 105.2151137 235.4055938721 109.0946144 221.6506500244 109.1611913 213.2732849121 112.1287435 209.7924499512 122.7781431 215.9719238281 123.2992649 236.0404205322 125.8838023 207.9762420654 126.0713084 216.7707366943 127.3479562 206.8390808105 131.220412 223.7414703369 131.995734 232.280090332 136.8947897 3051.2121582031 137.8285476 236.2474060059 137.8927508 532.6354370117 137.954926 185.9519958496 138.296742 218.3944244385 138.3936702 230.8247375488 139.2577067 207.3936462402 139.9082802 3020.4626464844 142.530943 206.82862854 146.0358326 216.7236328125 147.1473244 268.286315918 150.9194194 229.5625305176 152.4013898 232.3740539551 166.3196587 230.969833374 167.7589304 227.135269165 173.4800064 207.1010131836 175.1491178 1465.4382324219 181.5857832 219.2338409424 182.9004642 397.2528686523 183.8982578 3366.2309570313 184.9437814 245.7243652344 188.2580102 233.8383483887 190.7494036 222.896194458 194.5855335 259.2884521484 219.1393573 2954.8986816406 239.7758487 267.5704345703 239.8307674 228.5350799561 253.9427586 230.7066955566 257.2278386 2653.2329101563 263.1393848 247.8031311035 269.6476986 218.4248809814 280.8832918 233.5963745117 281.089115 226.881439209 293.6267394 230.3536987305 301.2178857 5017.1411132813 301.8924259 236.5478363037 319.2281087 9313.51953125 319.6799032 251.3047485352 338.8330597 236.378692627 342.5637487 228.4792480469 END IONS BEGIN IONS SPECTRUMID=1713 NAME=15-HETE (LMFA03060087) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=105 50.55489305 236.7598266602 50.6152778 239.446472168 51.19510042 198.2594299316 51.60409851 182.8737792969 52.35610107 191.34324646 52.6812669 184.3416290283 53.76614407 210.7662811279 55.78913236 175.1960601807 57.58040112 181.9120025635 59.01396986 1427.6982421875 59.62903905 223.3887176514 59.84332077 210.717086792 60.00272912 188.467086792 60.04691615 185.1432342529 60.50612294 197.6107025146 61.7629282 207.9743499756 62.55990856 192.2932739258 62.93053246 186.8307495117 63.57027477 196.4283447266 64.06352834 189.3740539551 65.81704182 179.1850585938 66.56884193 198.2143707275 67.54030245 196.8121643066 67.55209077 259.5672302246 68.24480459 171.8343505859 69.15159254 192.6016235352 69.22033718 197.5258483887 69.47044929 216.6480102539 70.86745647 210.5247802734 71.69251234 178.6874694824 72.32900797 196.3711395264 72.41291593 222.5889129639 73.429807 238.2044677734 75.49440025 180.662979126 78.5628544 196.6248168945 78.81601279 182.7558898926 79.97310709 203.9801330566 82.52533402 188.0591125488 83.94193968 254.5120697021 86.28014169 212.2568817139 89.59431296 208.2469329834 89.86752502 212.0140380859 91.57709266 213.0438232422 92.70830766 197.091293335 97.25547124 197.0710601807 100.9447835 224.1787567139 100.9758503 181.8012084961 101.1309415 207.9497528076 101.2774846 237.4696502686 102.2973889 218.833694458 102.9001329 195.8450012207 108.449206 174.2021942139 109.1188227 178.9629516602 113.0972219 640.9125366211 113.8058126 220.6158905029 114.9033071 206.9043884277 114.9129209 178.4533996582 115.9135016 220.162322998 117.7446094 168.7557983398 121.1025383 1122.3699951172 121.9633205 214.7454071045 124.7653211 207.122467041 129.7310835 196.8069458008 132.4292729 217.6601257324 132.7760737 192.1114807129 136.0704266 223.7982025146 136.8948895 4061.4562988281 137.892712 1489.052734375 139.9084296 4274.9086914063 151.8372158 190.2003936768 155.9893792 186.162902832 159.1747903 214.6697235107 159.2231414 186.1918792725 161.0479267 211.2610931396 161.19932 215.543838501 161.8768169 201.2356414795 165.3411249 206.3774414063 167.8950531 190.9874725342 170.4029055 180.8633575439 171.2347201 221.7804107666 175.1493802 2782.7678222656 183.8984618 1736.4541015625 191.7728136 204.6366577148 200.8995542 232.577041626 202.5437202 234.0785980225 211.1855985 210.1937561035 217.3603503 189.3146209717 219.1396298 3212.0834960938 226.9612573 209.0933837891 238.6795908 233.8131561279 243.1264859 228.8443145752 252.3883617 208.2813415527 252.9543374 202.981338501 253.8628282 202.8142547607 257.2278917 3155.6926269531 263.6732814 195.5382080078 275.6057049 200.7986297607 284.1299522 185.5511169434 291.4253632 203.2248535156 298.4699972 211.5577697754 300.5110996 190.9744110107 301.2181022 4419.619140625 305.6163063 207.2355957031 319.2285367 4521.8569335938 330.8669271 212.689239502 END IONS BEGIN IONS SPECTRUMID=1714 NAME=15-HETE (LMFA03060087) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=30,40,50 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=93 55.45308685 5899.0024414063 57.03460312 96932.265625 59.01387024 1081021.875 60.49646759 5907.1235351563 65.03985596 8134.7744140625 67.05535889 52986.19140625 68.32192993 6864.3198242188 69.03465271 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12252.387695312 255.211319 8545.8935546875 257.2275391 1086016 271.2070923 14116.091796875 273.2229614 9300.560546875 275.2381287 130289.375 283.206604 45650.95703125 301.2174072 1207052.25 317.2121887 11875.955078125 319.2279663 800934.75 END IONS BEGIN IONS SPECTRUMID=1721 NAME=17,18-DiHETE (LMFA03060078) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=211 50.08388205 92.5863952637 50.56434254 78.6377639771 50.72421723 81.979095459 50.82231363 87.0286712646 52.65714887 78.3694229126 52.6705221 86.8628692627 53.45331578 73.8564300537 54.16984673 74.8206939697 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304.3422099 87.4680786133 308.0199726 88.6995239258 310.1867852 83.7993927002 317.2127497 2223.8706054688 320.3391352 87.3751602173 331.9470227 103.2573547363 334.7981389 84.3182601929 335.2230673 32432.935546875 344.6599323 102.1876144409 357.2862935 85.4560012817 357.9365936 77.4559020996 END IONS BEGIN IONS SPECTRUMID=1732 NAME=18-HETE (LMFA03060092) SMILES=C(/C/C=C\C/C=C\CCC(O)CC)=C/C/C=C\CCCC(=O)O FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=35,45,55 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=102 52.03113556 1657.7565917969 53.18898392 1730.5002441406 56.04282379 1910.4339599609 57.0345993 98003.0546875 59.01387405 443208.09375 59.9853096 2182.0063476563 64.145401 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175.4616851807 70.52647417 213.9181213379 71.00877205 220.3932647705 71.01402446 264.415222168 71.44929732 193.0880279541 73.4391153 201.787399292 76.71412313 199.7845306396 76.79201831 190.0245666504 77.50034655 231.9597320557 79.31576498 234.6856536865 79.54136173 190.570526123 80.45608742 194.4409637451 82.44553861 202.72265625 83.0502492 1159.8314208984 84.88866916 212.0418243408 85.7036766 196.4140777588 86.93091469 233.5957183838 88.0058022 209.317199707 88.83091206 185.4427032471 89.94829042 234.5812988281 90.62479764 203.5458374023 91.21891266 210.8644104004 91.40287782 190.9170379639 91.56269587 179.5247344971 91.60897685 168.5739746094 92.07968355 187.3522033691 92.45238292 212.2784729004 93.13397055 198.4828186035 93.16157973 196.3132171631 99.04547811 777.4515991211 101.246175 185.1127471924 101.6902897 219.2759246826 101.9481965 184.478515625 101.97644 205.5036773682 102.9407667 200.610824585 108.6107396 186.005065918 110.3601834 189.0804443359 115.0405844 513.3648071289 127.0401088 228.3557739258 134.9475654 242.2700195313 136.8948792 5202.435546875 137.1333079 568.8623046875 137.8926381 2632.6574707031 138.9316445 180.6981506348 139.4263001 197.0782928467 139.90837 4871.9912109375 141.8733324 201.9410858154 142.9444798 198.8009338379 144.7885139 187.6468048096 148.554291 197.4107055664 152.002003 198.4766998291 155.2876384 196.6443328857 156.3431806 258.8123168945 163.1493721 449.7503662109 163.663078 241.4369049072 170.6391218 233.2401580811 180.4293018 211.3456115723 181.0007388 177.0279846191 181.4462136 184.4578704834 183.8982336 2390.2397460938 184.2643537 182.8551025391 187.0477383 192.5675201416 191.1809241 2743.3212890625 193.9387554 190.4961242676 195.451668 222.0046844482 203.1812446 197.2166442871 205.1553239 197.0866394043 206.9133767 225.8148651123 213.8257678 200.9197692871 217.2255457 227.2205352783 220.471535 194.057434082 230.1156507 255.6337432861 232.5421502 217.0344696045 233.6030692 186.984954834 240.212929 212.0067443848 240.9347451 200.6801147461 245.2172615 192.1528167725 274.3156788 254.0478820801 285.8792931 183.0999298096 301.2172832 408.4952697754 301.7571548 219.0612487793 318.0419207 192.4618682861 319.2290104 2547.876953125 335.0073724 212.42628479 END IONS BEGIN IONS SPECTRUMID=395 NAME=EPA (LMFA01030759) SMILES=OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC FORMULA=C20H30O2 INCHI=InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- ADDUCT=[M-H]- PEPMASS=301.0000 COLLISION_ENERGY=-16 RTINSECONDS=4.76 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=20 151.08 1024576.4 165.06 512288.2 177.12 768432.3 191.04 1024576.4 203.1086 4610593.5 203.76 1024576.4 239.16 1793008.6 241.104 2817585 242.76 1024576.4 255 1024576.4 257.1349 108348952 258 3329873.3 258.24 2817585 258.48 1280720.5 258.84 1280720.5 264.96 1024576.4 283.08 1280720.5 301.0251 95029456 301.92 6915890.5 302.28 1024576.4 END IONS BEGIN IONS SPECTRUMID=1756 NAME=(+/-)11,12-EpETrE-d11 (LMFA03080025) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C1OC1C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H21D11O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=330.2969 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=127 51.41282844 168.6466674805 51.68874688 169.4962768555 52.92885132 175.5562286377 53.72884007 162.4786834717 53.80319198 169.1544952393 54.35482597 169.7378692627 54.58895067 175.8719024658 54.89719963 162.8600463867 57.05939432 150.6682128906 57.60530285 168.2762756348 57.75215436 183.8867645264 58.00608645 230.1811065674 58.56534636 202.953994751 58.69427018 171.023651123 58.98874342 168.8455352783 59.01393026 5937.4423828125 59.41474141 157.6003112793 62.19784274 179.3089294434 62.34989442 186.3592529297 65.72413419 159.0359039307 65.89623068 181.7783966064 66.63810243 160.2686309814 67.55062479 173.2607879639 68.82353706 167.6932983398 69.03455799 269.7555236816 69.21478449 168.51222229 69.30786484 212.4949645996 69.42859103 155.2185058594 69.46869974 202.3938751221 69.52767107 167.299118042 70.06777436 153.9329681396 70.3344252 203.1712188721 72.76509018 177.6206359863 73.44358276 180.9646453857 74.72689564 193.2630310059 75.06157957 169.9460144043 75.33235333 187.6641082764 77.06960505 200.5050506592 77.12782841 181.3537597656 80.63102566 174.5161132813 87.27544102 198.3973236084 87.78534416 188.7100830078 89.34645505 166.5333557129 90.69230287 171.5039520264 92.72452241 163.1077575684 93.07945566 204.8456726074 94.01896622 195.2328186035 99.28027472 182.8210906982 101.7521425 186.744140625 101.9322204 173.3829803467 102.3903386 162.2574615479 102.5660075 160.0647583008 103.9313803 242.537902832 105.9473661 197.3480072021 107.0867949 1141.705078125 107.3085135 157.8797302246 109.2576836 169.5449371338 111.8371159 161.4663696289 112.0048704 156.6887359619 112.1682205 179.1867218018 112.9858198 479.9885864258 117.0108746 188.9219818115 120.4954762 171.8468475342 122.2547434 171.9735870361 123.7741696 194.7991943359 124.945157 185.1206207275 130.3815539 185.6560821533 135.1180096 2261.0134277344 135.757246 171.4552459717 142.5885119 190.0183563232 147.9214416 4418.99609375 147.9682716 186.4315338135 148.9189027 2444.1906738281 149.0973223 6045.3666992188 149.9370224 11796.040039062 150.1822946 373.9044494629 155.3447741 184.0390625 158.9970458 191.9843444824 163.1128714 3726.3110351563 164.069912 182.3916168213 164.1974101 681.5164794922 166.3890823 180.7362518311 167.1078314 46138.03125 168.8963694 196.5143585205 172.9705448 190.2379150391 177.7035147 190.1847076416 179.1078796 18888.703125 179.853137 172.8299407959 180.1158195 235.2647247314 180.1923516 1448.7386474609 180.6332667 180.9612884521 182.3147503 196.5723266602 193.9269388 8258.447265625 194.9247227 218.2216186523 195.2030139 164.1297607422 203.8368815 161.6075744629 207.1027838 1784.8928222656 208.1106432 7802.8510742188 213.819192 239.2403411865 214.2499768 1477.576171875 219.2929613 224.6510925293 223.3153119 193.734375 240.2653041 255.1688537598 240.8251446 231.0700378418 243.0126118 178.9601287842 247.1594455 191.4346313477 263.016509 196.8988952637 265.6115201 167.6201477051 268.1345004 185.039855957 268.2966616 9417.00390625 284.7887875 177.3646697998 286.3076336 2350.9008789063 288.0450625 165.8733215332 298.6282624 185.1396179199 302.3022052 482.3056030273 302.4884623 187.8605041504 303.3480506 185.1458435059 305.702445 198.5245666504 307.0477912 185.3539428711 307.7259748 194.0321807861 308.3027055 197.3477172852 312.2867263 10313.036132812 330.2972564 65879.5234375 330.3236101 832.7842407227 333.8739612 188.4829559326 334.1196003 173.2630767822 347.8627031 199.7824554443 END IONS BEGIN IONS SPECTRUMID=1757 NAME=(+/-)11,12-EpETrE-d11 (LMFA03080025) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C1OC1C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H21D11O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=330.2969 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=103 50.79944145 206.79637146 50.83439729 204.0847167969 50.83721643 186.2810821533 51.74946563 170.9923858643 53.57822955 172.6692504883 54.64530697 156.364730835 58.16888022 185.0998535156 58.22436265 162.8681488037 58.46489389 189.8371734619 58.52532022 168.7160644531 58.69009715 172.6468658447 59.01387827 7849.3955078125 60.84308663 178.7666931152 61.0552001 183.1206207275 61.67282089 182.5575256348 63.21780326 165.9800109863 64.7779716 161.1481781006 67.03359376 149.1884002686 67.07936434 185.9206390381 69.03468197 1073.2592773438 69.49556868 185.8769073486 73.15071242 171.6496429443 73.69689878 165.9950256348 74.47858687 171.4281005859 74.56548729 194.0241088867 77.53575487 180.286605835 78.18692679 182.2007598877 83.03056475 167.3094940186 87.39954721 161.4501190186 88.74922233 198.6848754883 89.42449701 156.0378112793 90.20153471 180.4810333252 91.06400018 155.0424346924 92.35028316 165.4007415771 92.40214127 180.878326416 92.67887692 164.3799133301 95.11346812 174.4586486816 99.14627445 151.6057434082 103.931458 1681.0158691406 104.9291312 390.1096801758 107.0866841 985.4641723633 107.6435245 159.284362793 108.6583037 165.8534545898 112.3443113 195.9755554199 113.7458542 173.8558959961 114.0028055 168.1493988037 116.1284512 162.7828674316 122.7544865 169.884765625 127.0410214 175.2007904053 127.5084523 172.7117767334 135.1181183 2262.2646484375 136.2426688 173.7111358643 142.2050894 192.0864562988 144.5409827 225.2509918213 145.781633 194.9390106201 146.9230172 192.9398193359 147.921497 5683.8427734375 148.9187904 2026.7562255859 149.0973645 5959.4633789063 149.8219194 177.4133758545 149.9369025 10732.08203125 150.1820217 436.4327392578 151.9696132 170.7135620117 163.112978 4391.9848632813 164.1978009 876.8997192383 167.107809 46227.13671875 167.5220241 175.2635650635 168.1109417 1168.5144042969 176.5724875 175.5565185547 177.0925593 221.9680175781 179.1078962 16899.84375 180.1153256 463.5610351563 180.192343 686.4335327148 188.7020128 178.1032104492 193.9267278 6300.8247070313 194.227136 178.7550964355 194.9239866 743.3141479492 200.1815911 171.7051239014 207.102827 1238.3397216797 208.1106328 8977.9970703125 213.0497864 189.1270751953 213.4291646 194.0015716553 214.2497147 1201.0821533203 217.395369 183.9269714355 222.3418375 164.5749816895 228.4641622 178.6176757813 233.0099594 179.5557403564 234.0428878 165.4384460449 240.82557 418.1044006348 248.5477481 157.7178344727 257.5341923 171.7498168945 261.9137219 191.5217895508 268.2966013 9386.5595703125 279.9639367 172.0461883545 286.3067546 1727.1020507813 299.5711107 177.5007171631 302.3007108 204.8109893799 302.911763 177.3289642334 312.2866421 8645.638671875 320.4492056 170.2166290283 330.2968338 39040.46875 343.2670122 198.178314209 348.7513608 180.3252868652 END IONS BEGIN IONS SPECTRUMID=1761 NAME=(+/-)5,6-EpETrE-d11 (LMFA03080026) SMILES=C(/C=C\CC1OC1CCCC(=O)O)/C=C\C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H21D11O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=330.2969 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=97 50.19542162 206.9949188232 50.91673838 221.8752441406 52.60991791 235.5484771729 54.86427237 216.4541320801 57.03462956 1074.1677246094 57.41376747 226.7661895752 57.93879851 269.9352722168 59.01389028 9649.6748046875 63.09823266 208.2373962402 64.60794474 227.4873504639 67.55824279 309.6690979004 68.5779981 211.2310943604 68.75564952 202.6688842773 69.29677171 227.9342956543 69.32210634 221.2064971924 70.0427904 246.0087890625 71.01391099 1807.4533691406 71.88083005 222.0518188477 72.67257507 232.6075744629 73.12482497 255.7966003418 78.0681939 239.4788208008 78.69814814 222.795211792 81.03647389 239.6635131836 83.05031507 9312.9677734375 83.23723355 244.244140625 84.05649427 221.1699371338 86.87038842 217.4233398438 88.31706042 230.7461700439 91.33499505 259.6275024414 93.87188998 233.8857269287 95.0341581 243.5775604248 95.54159103 216.3109436035 97.02960117 2446.0197753906 97.06609073 695.1828613281 97.96468534 205.8500366211 99.04529426 3765.693359375 99.42063661 238.3208770752 102.6407433 241.7503814697 103.9318094 253.9293823242 104.9292596 286.5400390625 106.8755392 214.2245788574 111.8868207 233.1971435547 112.9859356 1061.5487060547 113.2085793 251.5442504883 113.5478216 221.6769104004 115.0402869 5081.45703125 118.2614776 252.4721984863 124.1666058 231.6083068848 126.5743935 233.7946472168 127.0401457 1413.5983886719 129.0558236 264.8226928711 131.1195915 240.2585144043 134.2839782 216.2382659912 135.16091 260.0567321777 140.6019301 232.5633850098 143.0717817 817.0832519531 147.9215146 4901.8369140625 148.2028651 5364.8647460938 148.9188583 1443.34765625 149.0994112 201.3751983643 149.937032 11972.135742188 150.6423293 234.6915435791 153.4301345 254.7096557617 169.3329263 236.9430541992 174.2183444 6400.2319335938 178.773668 241.3997802734 180.5907358 216.8733215332 180.8481769 254.1485137939 186.0320322 314.4771728516 188.23361 1269.8503417969 193.9166318 287.3494873047 193.9268541 8426.2822265625 194.9239134 1416.9083251953 199.1843437 206.1566467285 200.2343436 585.651184082 202.249603 22688.53515625 203.3137421 254.6251678467 203.7099694 240.9580841064 209.8101452 268.6100769043 212.1802757 208.6577758789 214.2497083 1689.8381347656 215.0818064 245.2331237793 230.2446361 4019.328125 240.8255621 1562.8623046875 258.2754584 248.0645141602 261.9148873 763.3366088867 264.0828001 221.7822875977 266.3874208 226.5460662842 268.2969787 3535.3227539063 286.3073755 4082.9528808594 296.0949535 232.7159423828 302.5832656 237.7753143311 309.7639583 255.796295166 312.2870268 4208.6826171875 330.297189 49894.48046875 334.9477231 294.4870910645 334.9860576 247.2750549316 END IONS BEGIN IONS SPECTRUMID=1763 NAME=PGB2-d4 (LMFA03010251) SMILES=C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H26D4O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=337.2322 COLLISION_ENERGY=35,45,55 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=81 51.95102692 1885.7321777344 52.98497391 1371.3249511719 57.03462601 41951.828125 59.01389694 25045.498046875 60.02019882 14019.8203125 60.39997482 1368.6197509766 69.06782532 3287.5991210938 70.0742569 3606.2788085938 80.02693176 2181.1572265625 81.03466797 3655.6271972656 84.05661011 1612.0482177734 84.44237518 1482.4732666016 85.06297302 2289.4448242188 85.0658493 2662.58984375 93.03463745 3097.8618164063 95.05032349 1536.1481933594 95.15103149 1587.6256103516 106.0424118 4667.4545898438 107.0496902 1688.1497802734 108.0564804 2579.19921875 109.0660782 14281.70703125 110.0722427 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251.2320404 161542.453125 257.16922 8304.4013671875 258.2310791 13347.854492188 259.2371216 35768.1953125 267.2271423 54946.390625 269.2426758 21933.685546875 275.230957 5520.7744140625 276.2051697 5274.9033203125 276.2415466 14604.125 277.2118835 27012.00390625 277.247467 81758.484375 285.2377014 36895.36328125 293.2423096 8733.4228515625 294.2156372 29895.125 295.2218628 355673 295.2575378 16609.96875 302.2199707 14763.149414062 303.2268982 73915.5546875 303.2470093 5912.9931640625 312.2259521 47897.5234375 313.2324829 958644.6875 320.2310791 17578.46875 321.2375793 132142.984375 338.2412109 13798.467773438 339.2467651 210801 357.2571411 2749147.75 358.2608032 11102.375 END IONS BEGIN IONS SPECTRUMID=1866 NAME=PGF2alpha (LMFA03010002) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=40,50,60 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=357 50.0137144 66.157409668 50.05355485 59.3416976929 50.33697981 52.9571304321 50.66513661 53.313243866 50.73814884 51.4336509705 51.27716338 58.4055786133 51.72045032 58.5517845154 52.11750215 54.0319671631 52.22426905 56.0029449463 52.23182223 59.2586097717 52.81832855 56.0525245667 52.86652636 57.7799720764 53.17642673 55.4777603149 53.33409347 68.0171279907 53.55640041 70.4126052856 53.88121068 53.3065948486 54.59936126 53.9024391174 54.73458556 56.4071731567 55.09133046 58.2136535645 55.11102876 52.18516922 55.18818873 56.3689575195 55.21430451 57.2855300903 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95.83372662 50.0944709778 96.78578417 53.8809165955 96.9711641 57.7448120117 97.06608996 492.4144897461 99.0816632 923.4146118164 100.3582269 61.3551139832 100.5523357 64.7252120972 101.2897493 62.9860343933 101.3185814 61.8142662048 101.6924145 60.5135765076 102.2684667 51.118144989 102.3434226 65.1669998169 103.3662252 55.7164421082 103.7103701 61.0716056824 104.3855749 54.4416007996 104.9305683 53.8440208435 105.5871469 61.8877220154 105.6909023 54.9744682312 109.0661578 118.251083374 109.1066031 58.7020263672 109.9100978 69.6523132324 109.9599654 61.2047691345 110.2816575 61.0070343018 110.833678 52.8228988647 111.0817334 2122.716796875 111.4844602 69.9092636108 113.0973443 1090.6545410156 113.7315511 56.4114723206 114.4661186 57.3780479431 116.0264676 55.1122055054 117.0118291 64.3134918213 118.933122 56.7589530945 119.7139756 60.8165435791 119.9597612 55.8909988403 120.3163959 76.9525146484 121.0793676 67.7945022583 122.1089395 55.3397483826 122.1217401 55.4453697205 123.946283 65.372253418 124.8069912 60.1381568909 124.9531163 64.4621124268 125.0610781 116.4152069092 126.0926087 56.7977676392 126.1378283 58.028755188 126.7197872 62.7394866943 126.7832051 55.1070518494 126.8364168 62.3343544006 126.8951988 60.5030097961 127.9896234 58.8504257202 128.2982724 69.8011398315 131.751462 64.5022735596 132.1128203 57.300567627 135.1183381 54.0140800476 136.4381092 62.5739631653 137.097396 548.9795532227 139.1128348 73.1056289673 139.3333033 62.5514259338 139.3396214 52.0252380371 139.5372546 56.4557609558 139.8863716 54.3350028992 140.0442383 51.066318512 140.4501823 64.0731124878 141.0745418 55.3603439331 141.4415179 54.9353218079 141.5174188 80.7431945801 141.7042918 52.6047210693 141.7297325 55.2088775635 143.2121174 53.1822280884 143.2320825 79.986114502 143.4222776 56.3180427551 143.5943627 55.2414398193 144.8266541 62.4777183533 145.6872363 55.7004165649 146.3189608 60.0863189697 147.0060316 52.2338371277 147.1182075 344.8748474121 147.7318439 54.958568573 147.7532884 65.9367828369 148.7261952 54.460647583 150.7100228 60.7056617737 152.4714199 54.5035629272 153.9306639 53.9812355042 154.1326763 56.390537262 155.7820439 72.7647399902 158.701967 73.2132873535 160.874308 57.7265205383 161.6611494 60.3918571472 162.1453888 58.11195755 163.113563 232.7758331299 165.128594 4126.5424804688 165.2315031 54.2999267578 166.5361437 55.8604698181 166.5902116 58.9950828552 167.1439931 56.6280860901 167.7961527 60.5645332336 171.1028347 2387.6164550781 171.9596928 60.5759086609 173.1338719 210.1456298828 173.2650119 50.7382659912 173.4611609 58.2990036011 176.3975884 66.0937347412 176.8761114 58.6830329895 177.0454129 58.9542694092 178.4996858 53.1145362854 179.5015199 61.6248779297 180.1156663 136.6857757568 181.1237994 1652.0543212891 181.5068663 58.7919464111 183.2982851 57.4014358521 185.1539657 58.0482254028 185.269154 63.2189979553 187.0267994 63.2876205444 188.833564 63.9199523926 190.4717614 71.1493148804 191.1077731 479.1327514648 191.1444278 523.2608642578 191.4372898 52.7807388306 191.6808068 57.1741447449 191.696919 54.2408866882 192.0736384 55.7248420715 193.1235096 7501.3486328125 193.160094 3007.2470703125 194.4667236 53.8721237183 196.7070953 54.873260498 198.9106414 60.2470779419 199.9929621 56.6415748596 202.742392 59.3393859863 204.1786273 69.6889572144 205.8132888 54.1912345886 209.1187069 2086.1806640625 209.7164376 58.8078079224 210.6196785 54.2397575378 211.170943 168.4682617188 212.6747836 60.6410102844 217.1240324 152.8575592041 217.9232667 54.8519744873 219.1759016 525.6345214844 220.0859077 77.4504394531 220.9636515 57.8049087524 223.1028692 64.2199554443 224.9252049 66.4055633545 225.0190411 60.9311981201 225.6857444 63.7929992676 227.5516611 60.2496871948 228.5183725 53.5021095276 229.1965987 645.6024169922 230.1068847 58.27866745 232.0598936 67.6090011597 233.7536292 64.2224121094 234.4458491 55.3617515564 235.1346747 284.1893005371 236.0442784 62.6644706726 237.8856637 59.3545341492 239.2110494 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306.2292377 59.7385368347 306.8939983 58.1215209961 307.5178203 51.2075843811 309.2075829 5483.3706054688 309.2257495 54.8956680298 309.8449895 55.6992301941 311.0894614 59.4837493896 311.5650897 57.3483467102 313.4158228 57.2787246704 315.4670811 72.0242767334 316.894146 63.8939666748 317.2122649 163.0345611572 317.4565235 60.5786590576 322.306558 62.1389770508 338.6699021 65.7130050659 341.7394647 65.0004425049 345.3976462 62.8634529114 349.9935255 65.1083145142 352.6701558 64.9152755737 353.095631 57.0707893372 353.2328213 1470.828125 354.0220376 62.8906440735 358.0342858 78.9206085205 358.3155132 58.7152862549 361.256276 58.8894195557 366.8224744 56.6603775024 370.2331881 61.1012840271 377.1706419 61.3352050781 END IONS BEGIN IONS SPECTRUMID=1770 NAME=15S-HEPE-d5 (LMFA03070062) SMILES=C(/C/C=C\C=C\[C@@H](O)C/C=C\C([2H])([2H])C([2H])([2H])[2H])=C/C/C=C\CCCC(=O)O FORMULA=C20H25D5O3 INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=322.2436 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=88 54.51320267 1537.7506103516 57.03468323 4249.1694335938 59.01387405 87801.328125 65.03970337 2411.8557128906 67.05544281 4207.2915039063 69.03466034 10198.346679688 71.0138855 5184.3120117188 71.05026245 1636.7542724609 77.67289734 1499.0600585938 80.54944611 1698.9711914063 81.78892517 1580.8533935547 83.05046082 6070.5966796875 90.09738922 1514.3317871094 91.05534363 1835.4099121094 91.95861053 1619.5296630859 93.07102203 9456.90234375 95.05037689 4115.3325195313 97.06583405 1656.2371826172 100.1181183 3795.0275878906 102.0973587 14565.6953125 102.5792847 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SMILES=C(=O)(NC)[C@@H](N)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCC([2H])([2H])C([2H])([2H])[2H] FORMULA=C23H32D5NO5S INCHI=InChI=1S/C24H40N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22(21(27)16-15-18-23(28)29)31-19-20(25)24(30)26-2/h7-8,10-14,17,20-22,27H,3-6,9,15-16,18-19,25H2,1-2H3,(H,26,30)(H,28,29)/b8-7-,11-10-,13-12+,17-14+/t20-,21-,22+/m0/s1/i1D3,3D2 ADDUCT=[M+H]+ PEPMASS=445.2779 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=79 57.64385223 1613.2548828125 62.44122696 1509.669921875 65.98157501 1764.0294189453 67.05436707 3346.962890625 68.06077576 1450.6494140625 71.04917908 2899.990234375 76.11698914 2469.9223632813 79.05432129 4571.1318359375 81.06990051 2325.4494628906 87.04412842 14087.375 91.0542984 10252.365234375 93.06993866 7952.33984375 95.08567047 2434.1105957031 97.06487274 6006.814453125 99.04412842 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INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1/i7D,8D,9D,10D,11D,13D,17D,19D ADDUCT=[M-H]- PEPMASS=327.2781 COLLISION_ENERGY=30,40,50 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=122 51.84999466 1928.2518310547 56.95411301 1760.1423339844 57.37720871 2025.8564453125 57.93512344 1917.1689453125 58.04092789 2323.0771484375 59.01387024 339647 59.04718399 5949.4682617188 59.56309509 1953.5128173828 60.01724625 3758.8591308594 60.02014542 70693.296875 60.02540588 1746.4686279297 60.05348587 5297.6494140625 67.43092346 2030.296875 68.06168365 5313.2373046875 69.06797791 9079.37109375 70.04090118 3509.0559082031 70.0742569 7102.5693359375 71.01393127 18573.611328125 71.04720306 14190.383789062 71.08050537 3051.3249511719 72.05351257 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SPECTRUMID=1781 NAME=11-trans-LTD4 (LMFA03020021) SMILES=C(/C/C=C\CCCCC)=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O FORMULA=C25H40N2O6S INCHI=InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9+,12-11+,16-13+/t20-,21-,22+/m0/s1 ADDUCT=[M-H]- PEPMASS=495.2534 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=618 50.04866032 32.8546905518 50.07826162 33.1850357056 50.27772924 28.8555469513 50.47195304 30.8731422424 50.52730811 31.4223022461 50.54395903 33.2527313232 50.56441493 31.4066066742 50.63727083 31.3815536499 50.64519486 31.8783740997 50.66323146 33.091960907 50.70415138 28.5721149445 50.79737136 31.4046630859 50.88153873 34.0966148376 51.0091802 27.2889823914 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37.6436462402 427.7848672 30.6238384247 429.5152445 31.9053668976 436.2076324 31.8500728607 439.1104667 31.9512863159 439.6476705 30.7633628845 442.0492286 32.4052009583 454.0185372 29.1968021393 455.6557755 34.5085258484 461.2357321 30.791185379 463.2525393 33.2599411011 463.5910515 32.0604972839 468.9347093 30.6388263702 469.2660682 28.4653301239 473.8487318 31.6624488831 477.2429336 7643.8452148438 481.025106 32.4543304443 481.4948682 30.5701599121 484.4380201 31.4980602264 490.5628565 28.4807910919 495.253022 31780.146484375 505.4612434 32.1096458435 507.9308351 37.0792808533 508.8252889 30.1752719879 519.211181 34.6157112122 519.8055154 31.958404541 523.2624624 30.8505401611 END IONS BEGIN IONS SPECTRUMID=1782 NAME=11-trans-LTD4 (LMFA03020021) SMILES=C(/C/C=C\CCCCC)=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O FORMULA=C25H40N2O6S INCHI=InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9+,12-11+,16-13+/t20-,21-,22+/m0/s1 ADDUCT=[M+H]+ PEPMASS=497.2680 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=1006 50.05250479 21.9378929138 50.06188839 20.7945785522 50.07155433 19.757478714 50.10186609 17.7894897461 50.14041685 22.617521286 50.14617108 21.3496799469 50.15205565 20.8747463226 50.17584877 18.39112854 50.18526943 18.748506546 50.1933362 20.9945468903 50.28587258 22.1227073669 50.48593903 21.3505020142 50.49789109 33.7791786194 50.62327374 17.5975589752 50.63078452 19.1476535797 50.79754336 21.8041267395 50.88573572 20.7848110199 50.90541435 21.1507740021 51.01557923 19.1310195923 51.19096531 19.0936355591 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216.4070444 18.763463974 217.232793 18.9570083618 220.3843706 20.5643005371 220.5142726 22.6652488708 220.5313223 22.5132026672 220.6256605 22.1408309937 220.7904298 21.9696063995 222.031633 21.6185741425 222.1248714 20.7141590118 222.313744 21.559633255 222.7734874 19.6029052734 223.0051337 19.227684021 223.0319202 26.8890762329 223.1837492 19.8702487946 223.8978003 18.64868927 224.1368916 21.7285060883 224.1877911 19.6813411713 224.6233309 23.08294487 226.1739912 22.534696579 226.5475416 19.5329360962 226.7466813 20.970872879 226.8262116 19.9015655518 227.1814008 18.5622615814 229.034195 24.5941505432 230.2205486 19.4035453796 230.5227548 16.9264945984 230.5336917 20.3865699768 230.825827 18.6725025177 231.0213252 21.0759792328 231.16205 21.5755615234 231.2997888 19.7668037415 231.3044794 18.3263626099 231.3088346 19.386297226 232.936423 19.4448223114 233.0112974 19.7046527863 233.3512387 19.4022846222 234.4123707 19.4841022491 234.9166587 19.6985206604 234.9992928 19.0809059143 235.3348569 17.9915447235 237.4465311 21.7675437927 238.468932 18.6860408783 239.0847356 21.7780170441 240.5810969 20.4253406525 241.1951139 26.6391658783 242.6076137 18.5021934509 243.1247814 19.2451000214 243.7291499 19.7393779755 244.1060091 21.8199558258 244.6051508 21.9283618927 245.1050885 20.7766990662 245.8261566 20.1217899323 247.2711793 22.9570674896 247.8157987 22.2895088196 249.8270452 26.5656661987 249.959441 24.1739711761 249.9981896 21.9170646667 250.712175 20.258600235 250.716801 19.7940788269 250.7217721 20.0202159882 250.7475945 20.4901771545 253.7712882 20.5322933197 254.5107604 19.5746040344 255.0408492 21.2782802582 255.2575909 20.3724517822 257.0543451 22.6002063751 258.6772883 23.1022987366 258.9325095 22.3096313477 259.1699025 23.2307128906 259.2905439 18.6590652466 260.4770305 20.3753356934 260.6611107 21.0468769073 261.2835979 19.4074840546 261.3177715 19.8911876678 262.3393351 21.2195472717 262.4645065 21.5801277161 262.701512 20.5528583527 265.1938346 56.0704231262 265.3031331 19.4609565735 266.0171261 23.0526981354 267.0447025 24.0749778748 267.1858441 20.086971283 267.9132122 20.5909900665 269.2663747 20.34790802 270.2368287 27.168586731 270.7966381 20.848575592 271.4116073 19.050447464 272.2776743 23.0678977966 272.2993081 18.2136077881 272.6479603 25.0139522552 273.2212014 18.8059329987 273.8901483 19.7559013367 274.6282986 21.034040451 274.9341825 22.7982540131 275.3433044 18.660779953 275.5786841 17.8761920929 275.6236077 20.7003517151 275.6276529 22.6513137817 275.6334974 18.1447505951 276.9683487 17.515871048 277.1651486 20.6893901825 279.0689194 18.3890514374 279.9895824 20.8184642792 280.0275423 19.4911079407 280.3968442 22.5063457489 280.9759272 18.6985282898 281.4567352 23.8841075897 282.4459572 20.5469894409 282.983306 20.0399341583 283.205703 323.9342346191 284.238352 19.0897006989 284.3021371 20.2673339844 284.4055254 20.5027809143 287.6138986 20.3494281769 287.7696487 20.2479553223 291.0257255 21.3440876007 292.542967 19.1142730713 292.9999094 23.9573326111 295.7374688 20.1691741943 295.7537136 22.1078720093 295.8237819 19.8543739319 297.0447933 19.3964004517 297.2758119 20.1225910187 297.5194505 19.821641922 299.7618081 17.931602478 300.564112 19.6379547119 301.2158861 2259.9094238281 303.2155028 19.8396511078 304.3189116 20.9458618164 304.5923829 18.2241477966 305.7125416 22.6552238464 307.608006 18.9667987823 308.8066199 21.1567802429 309.9888877 18.8622779846 310.3409686 23.1576499939 311.6404276 21.070608139 313.8238198 40.7058525085 314.5833633 20.4065227509 314.9528766 21.6762676239 316.0150551 23.0445365906 316.3328898 20.1632003784 316.6369543 18.5835113525 317.0223854 19.8700942993 319.2266065 339.270324707 319.7267479 21.5598926544 320.2120505 23.4386329651 322.1502067 19.7447242737 323.4436618 20.8980560303 326.8657895 20.7420082092 327.8150914 20.8955421448 329.1546409 19.1815757751 329.5273233 19.6906871796 329.9161426 18.9252071381 333.3086918 20.0949115753 336.1428803 20.6353225708 336.3063867 19.9948062897 337.3087212 19.5918388367 341.1734932 21.4637126923 342.0424826 19.6943836212 344.3783568 18.5218505859 350.8936143 37.184261322 351.0806722 17.6741352081 351.7025153 19.3611335754 351.9039423 23.1330699921 352.1565953 20.7803211212 353.0724791 22.0185050964 354.1447384 20.0796470642 356.4362574 21.6603393555 357.2849222 23.9147548676 362.3215379 18.2705726624 366.9481658 22.3725528717 368.2081425 21.0701160431 368.5302111 20.6857624054 368.9978171 22.1288032532 370.0468132 27.1648445129 370.5142549 17.4789943695 378.0898134 19.2672481537 380.0584337 19.0346260071 382.2904532 19.9008827209 383.4474477 21.228937149 386.3928944 20.0929698944 387.4172998 18.3178081512 388.673951 17.561498642 388.9860071 19.2964286804 392.7388355 20.0167007446 394.0934369 21.484539032 394.5019819 19.1432476044 394.7752206 19.9173755646 396.2361414 22.8748397827 397.1008607 20.8218307495 402.4616672 21.2833137512 404.0755848 18.4393978119 404.7043562 19.7453727722 407.0268222 19.624835968 411.6350483 18.5975284576 415.4462902 21.3852767944 416.6849465 19.350402832 418.2269707 24.5453414917 419.6929228 19.3867855072 420.1570981 18.1983318329 421.157516 22.9799842834 422.2211707 21.8705120087 429.7176494 19.695192337 430.0585833 17.6633262634 431.2295522 21.964258194 432.1761527 26.4349975586 432.7355576 20.5528526306 438.7989731 18.832529068 442.5300668 19.1466617584 443.4520068 19.0546627045 445.2087397 23.9111480713 449.3469444 19.104598999 451.7584219 21.8294677734 454.149009 22.3447265625 456.6935586 20.4111194611 457.9186086 19.002122879 459.6297051 19.7243099213 462.0617362 21.123664856 465.6214047 20.3122024536 468.8162845 21.8258266449 469.2780221 18.2058544159 470.7460617 18.7308635712 471.4570984 22.409280777 476.3502273 18.7814464569 479.731986 18.7770061493 480.438859 20.1191444397 487.327901 18.9106330872 488.1604614 18.2161540985 488.9977776 18.9680156708 489.6069351 21.0492744446 490.7193616 19.4091644287 492.2935698 22.7075653076 493.2429627 20.0924263 494.0251384 20.5439376831 494.6127802 25.4609546661 495.2471819 21.0629730225 495.3814439 20.5726165771 496.6809013 20.5422420502 497.9248876 19.7164459229 498.3933329 20.6033706665 499.4431383 18.5558929443 503.1274699 19.7373943329 504.411591 19.7223777771 504.910148 19.8814468384 510.3519099 21.7123031616 512.8952707 18.0175457001 513.9975555 20.8497180939 516.8162577 23.1029033661 517.435607 20.4522628784 518.0209813 20.4281139374 518.1996006 19.0907497406 520.9539423 21.0370178223 521.6656373 20.1526298523 526.2079622 19.1882362366 END IONS BEGIN IONS SPECTRUMID=1790 NAME=14,15-LTC4 (LMFA03020031) SMILES=C(CCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(O)=O)[C@@H](O)CCCCC)(=O)O FORMULA=C30H47N3O9S INCHI=InChI=1S/C30H47N3O9S/c1-2-3-12-15-24(34)25(16-13-10-8-6-4-5-7-9-11-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h4,6-10,13,16,22-25,34H,2-3,5,11-12,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b6-4-,9-7-,10-8+,16-13+/t22-,23-,24-,25+/m0/s1 ADDUCT=[M-H]- PEPMASS=624.2960 COLLISION_ENERGY=20,30,40 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=86 55.04018402 2252.3527832031 58.02985764 11242.92578125 63.96238327 2771.5424804688 65.49026489 2052.1530761719 72.00905609 2531.8422851563 73.29843903 2254.6430664063 74.0222702 4387.654296875 74.02476501 59900.66015625 76.54379272 1897.5489501953 81.04611206 2186.8967285156 86.02478027 34915.18359375 87.05645752 3534.3571777344 91.87191772 2489.0593261719 93.84051514 2173.2529296875 95.79203796 1969.4007568359 97.04092407 2697.08984375 97.07726288 2369.9406738281 99.05641174 46122.04296875 101.072113 10242.5859375 106.8180771 2416.8415527344 107.0619583 3710.3076171875 109.0771942 3265.7136230469 111.0567551 2371.4995117188 112.0406647 4640.8671875 113.0355377 2284.0773925781 115.0097885 6963.5668945313 125.0357742 4731.0712890625 126.043251 3853.1450195313 127.0514297 15280.776367188 128.0353394 257296.234375 135.0565796 11996.547851562 137.0722961 3738.7358398438 141.0665588 9904.0517578125 143.0462189 446518.84375 144.0300293 2618.1486816406 144.0617065 13496.671875 145.0620422 24316.603515625 146.045929 51339.7890625 147.0492401 2360.2160644531 149.0719604 3679.8081054688 153.0669098 27025.611328125 155.0826721 6316.5971679688 157.0693512 5886.59765625 157.0899048 2688.8542480469 160.0072784 37271.36328125 166.098587 22819.12109375 167.0465088 18221.03125 167.0825043 24958.490234375 170.0328674 10524.811523438 171.041153 8174.75390625 173.1334839 8335.677734375 177.0338745 27296.482421875 179.0462189 124957.734375 181.0618896 10757.930664062 184.1092072 8217.3671875 185.0568695 23343.212890625 192.077713 14825.99609375 193.0618439 4270.4663085938 197.0567322 17927.8515625 210.0883942 159865.5 211.0723724 2542.9157714844 228.0986633 15962.288085938 236.0675049 3616.9450683594 244.539917 2664.7502441406 251.1110535 4939.9458007813 254.0782776 235802.5625 255.2125549 3819.8063964844 272.0888062 499308.28125 288.0660095 17740.43359375 305.0672913 2605.703125 306.0765991 116373.7578125 307.210022 2878.1628417969 317.2122498 8184.6733398438 333.1884155 5544.4965820313 351.1987305 20218.6171875 395.1642761 3382.3356933594 461.6256104 2472.8693847656 477.2415466 4074.8383789063 495.2536621 21892.61328125 506.196991 2775.1750488281 524.2064819 22612.91015625 586.1543579 2440.6569824219 588.2744141 4146.375 606.2854614 63103.8046875 624.2958984 570234 625.2995605 7301.3740234375 END IONS BEGIN IONS SPECTRUMID=1791 NAME=14,15-LTC4 (LMFA03020031) SMILES=C(CCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(O)=O)[C@@H](O)CCCCC)(=O)O FORMULA=C30H47N3O9S INCHI=InChI=1S/C30H47N3O9S/c1-2-3-12-15-24(34)25(16-13-10-8-6-4-5-7-9-11-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h4,6-10,13,16,22-25,34H,2-3,5,11-12,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b6-4-,9-7-,10-8+,16-13+/t22-,23-,24-,25+/m0/s1 ADDUCT=[M+H]+ PEPMASS=626.3106 COLLISION_ENERGY=12,22,32 RTINSECONDS= CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=121 52.38917923 1643.5079345703 65.139534 1934.2000732422 65.38993835 2011.4920654297 67.05421448 12918.981445312 69.65602875 1917.2368164063 71.04907227 3615.6982421875 71.08553314 57234.890625 76.02146912 6785.2807617188 77.04003143 1683.9675292969 79.05423737 3348.8247070313 81.06986237 9910.0537109375 85.06483459 2262.1767578125 89.13311005 1907.4797363281 89.14276886 1755.7059326172 91.05420685 8385.4228515625 93.06972504 8921.689453125 95.08550262 8588.296875 99.08039856 55413.8671875 101.121727 1677.0047607422 103.0539703 2518.1865234375 105.0697021 9188.400390625 107.0854416 1724.845703125 117.0698318 13350.870117188 119.0854187 22382.908203125 121.0645523 3018.1047363281 123.1166687 3489.9558105469 127.1117859 3597.1296386719 129.0700531 9373.26171875 131.085556 23258.61328125 132.8181915 1938.3125 133.101059 6485.22265625 135.0805359 2946.2873535156 135.1169586 4373.5244140625 137.0962982 3868.6376953125 137.1324615 4273.7666015625 139.1120605 3524.0517578125 141.0700836 8721.837890625 141.1274567 10245.501953125 143.0855408 13656.829101562 145.0603485 3027.2600097656 145.1011658 36061.015625 147.0805359 14222.455078125 149.0961609 5371.2470703125 151.1116486 4586.830078125 153.1273193 4487.2553710938 155.085556 3883.2028808594 155.1064606 4273.1967773438 155.1432648 5389.0620117188 157.0648804 1787.3947753906 157.1010742 17102.701171875 159.0803528 7470.771484375 159.1168213 22383.033203125 159.2425842 2025.7589111328 161.0960999 4454.791015625 161.1324768 2696.5834960938 162.0219421 13564.717773438 163.0754089 2177.2253417969 165.0907745 6957.87109375 167.0853577 3702.9450683594 169.1011658 76927.65625 169.5108032 2627.9680175781 171.080719 2069.3898925781 171.1168518 7314.7954101563 173.0955505 2046.6647949219 173.1322632 4440.7314453125 175.1119385 8109.8803710938 175.1480255 8857.140625 177.0914612 3255.5932617188 179.0485535 57548.828125 181.1010284 9450.9365234375 183.1171417 10439.610351562 185.096405 13598.2734375 185.132431 54649.484375 187.1117401 96876.375 187.1481323 3967.0537109375 191.1434937 1846.3658447266 193.1223907 10148.120117188 195.1167145 8071.8334960938 199.1119537 11000.262695312 199.1481323 8513.2314453125 201.127243 16165.221679688 201.1636505 2770.1403808594 203.1430206 33112.1796875 205.1222687 256317.34375 209.1319733 8141.3286132813 213.1277466 8874.30078125 217.031189 1810.4951171875 217.1220856 2598.6711425781 217.1587219 13307.814453125 219.1379242 25228.287109375 221.1530151 2495.8825683594 223.1476898 2412.3142089844 227.1432648 6243.0361328125 231.1381226 4496.9663085938 233.0594177 11903.3359375 235.1689453 8272.7724609375 239.179245 5695.8486328125 241.1954651 11259.333007812 245.1542358 3071.3698730469 253.1794739 2601.005859375 255.1739349 2634.7641601563 255.2109833 6490.7294921875 259.20578 9115.4208984375 265.1784363 3167.7102050781 265.1949158 24757.34375 273.2207947 4703.171875 283.2055969 80318.3359375 291.06427 2325.0202636719 301.2161865 233178.359375 308.0910645 189501.625 319.2268372 43930.21875 409.2385864 1933.4370117188 450.0676575 1741.6186523438 474.8811951 1721.1018066406 479.2578125 7498.5322265625 496.9742432 1690.3081054688 497.2674255 4780.2724609375 499.8904419 1801.0732421875 575.6080322 2025.5522460938 608.3010864 23253.9375 626.3103027 265509.59375 END IONS BEGIN IONS SPECTRUMID=1792 NAME=14,15-LTC4 (LMFA03020031) SMILES=C(CCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(O)=O)[C@@H](O)CCCCC)(=O)O FORMULA=C30H47N3O9S INCHI=InChI=1S/C30H47N3O9S/c1-2-3-12-15-24(34)25(16-13-10-8-6-4-5-7-9-11-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h4,6-10,13,16,22-25,34H,2-3,5,11-12,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b6-4-,9-7-,10-8+,16-13+/t22-,23-,24-,25+/m0/s1 ADDUCT=[M-H]- PEPMASS=624.2960 COLLISION_ENERGY=30,40,50 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=112 53.289505 1520.9489746094 55.78978348 1888.9156494141 56.31672287 1792.8698730469 58.02985382 29572.46484375 58.03157043 2517.04296875 58.99614334 1695.7990722656 59.19924164 1863.6632080078 66.03507996 2895.6723632813 71.01371002 1978.7247314453 72.00391388 3275.7551269531 72.00918579 4443.3139648438 74.0247879 109199.1875 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2023.9167480469 198.4281006 2531.7602539063 199.0723114 2822.91796875 201.1659241 2646.3757324219 210.0884705 165908.484375 228.0989685 13876.891601562 236.0679016 5035.2368164063 242.0787659 1771.6583251953 251.1119537 4033.2202148438 254.0783997 145580.015625 255.212326 6685.1845703125 265.7649231 1839.5654296875 272.0889587 178072.328125 273.2236328 2740.8896484375 288.0664062 7632.0986328125 289.2001648 4436.7006835938 306.0769958 38498.46875 307.2099915 3192.8991699219 317.2125244 4795.974609375 333.1901855 7101.9833984375 351.1986389 12113.549804688 384.6463013 1716.7716064453 407.0845032 1826.0158691406 407.5471191 1742.0262451172 524.208313 4462.5146484375 606.2860718 3465.0251464844 624.2987671 7265.2016601563 END IONS BEGIN IONS SPECTRUMID=1798 NAME=15S-HpEPE (LMFA03070013) SMILES=C(/C/C=C\C=C\C(OO)C/C=C\CC)=C/C/C=C\CCCC(=O)O FORMULA=C20H30O4 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184.0548079 65.2172393799 184.2583815 67.525138855 188.2358034 57.8550224304 189.0748173 57.7409553528 189.1289224 786.4927978516 191.1084478 177.1248321533 192.7678682 65.0803375244 197.767811 70.6120605469 198.5930699 59.5080375671 198.8411896 119.3953170776 199.1493843 63.8902854919 201.128834 2104.5625 201.1605342 64.3359069824 201.2847865 56.0771980286 203.108197 990.1504516602 203.1453427 54.0637016296 206.5956162 62.1786422729 209.6116346 71.9778671265 210.2287436 63.9911193848 215.7682578 72.379989624 217.1601876 63.8495903015 217.6336454 66.2581939697 219.1391639 6881.3403320313 219.2714138 67.8880691528 221.6813529 65.0264663696 227.1430763 60.1351928711 228.195073 63.2461700439 232.0124045 65.5419235229 232.3420138 64.7357330322 233.9233543 70.4291534424 239.9573345 69.4601135254 240.261704 65.0516662598 243.8953283 61.0765342712 244.3558084 58.6277999878 246.1260267 204.0927276611 246.7320639 62.6548118591 247.1336051 95.6573562622 247.934798 61.0064926147 253.1960796 62.9572067261 255.2133428 60.570640564 256.2812166 59.405002594 261.8981974 62.5718345642 264.3146939 58.9317207336 269.4177683 58.8243217468 271.2067029 6124.2700195313 272.4468158 60.8130187988 277.1920881 56.8730010986 279.0443441 64.6373748779 281.9757548 77.1052093506 285.984331 59.2510261536 286.4378819 59.0788879395 287.2499421 71.9985961914 295.0916975 58.8130569458 296.0883549 62.6737556458 297.1863154 1138.0544433594 297.5163549 57.812286377 299.2018668 131.5704040527 304.6827179 58.4076461792 311.6106422 63.7972297668 311.7866898 60.9948539734 315.1969634 3311.4626464844 316.9842424 70.1712112427 320.2875079 67.8208770752 320.353672 64.2453689575 322.6752296 57.7113075256 328.3610345 68.3414611816 333.2078613 1175.8623046875 335.6079479 73.2835617065 340.1127894 67.0393066406 341.1994779 68.8544845581 346.4395658 67.9816360474 349.4091528 72.1629486084 349.5417234 60.1095733643 349.6910294 68.0912094116 END IONS BEGIN IONS SPECTRUMID=1828 NAME=(+/-)5,6-EpETrE (LMFA03080002) SMILES=C(/C=C\CC1OC1CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=158 50.18714113 135.574508667 50.24046786 117.8712158203 50.69238917 117.2750854492 51.64861866 119.515586853 51.79089713 123.8530807495 51.86496992 112.0597000122 52.85486074 142.2943267822 52.89438264 135.1260223389 53.67395388 126.4103927612 55.18706734 138.1749572754 55.64909102 118.4401245117 55.83225372 123.0172271729 56.33289933 112.329750061 56.9604138 117.0970230103 56.98573355 113.758972168 57.03472266 737.1563720703 57.75126356 120.6651916504 58.96070127 112.3222579956 59.01390954 3647.2229003906 59.47430367 132.2579193115 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85.1383148 110.1341171265 85.67809352 132.9238433838 86.25125818 117.2651977539 86.61822036 121.9319839478 90.35777366 120.1816864014 91.58114147 127.2981414795 92.72446808 118.4579162598 94.70023769 132.6605224609 95.12901237 124.5655517578 96.23206488 125.1853866577 96.36365413 126.1552886963 96.89109014 171.4302520752 97.02949821 553.8039550781 97.06622923 160.7516174316 99.04532543 1101.517578125 100.152103 122.993888855 100.8983689 130.4557495117 101.0739856 110.4827575684 101.1937559 125.2071151733 101.3276054 123.8785018921 101.4840181 120.1550292969 106.3816967 116.0991973877 106.7588121 122.4118347168 106.9597869 116.9822998047 108.8427911 127.0127563477 109.176711 145.9238739014 109.2360089 126.5028076172 111.3100198 134.1528625488 115.0403224 2236.8686523438 117.258144 124.009475708 121.2444158 129.3054351807 124.2754502 126.6877746582 126.1672858 123.737197876 127.0401968 179.3086242676 129.0559856 160.5219573975 129.7972864 148.2359771729 133.0624101 138.6026916504 135.8443847 141.4319458008 136.2484822 129.3619842529 136.8948159 3587.9877929688 137.1337498 1511.0688476563 137.892728 799.5033569336 138.2902409 124.2265167236 138.700957 124.9117126465 138.9107848 170.0835266113 139.9082464 4113.509765625 143.071798 393.3905944824 144.6360369 124.7051010132 144.9686185 122.8236541748 147.6584164 119.1934432983 152.9641107 123.0565872192 159.2654927 112.9147338867 161.3648009 122.3002853394 163.1494436 2019.5588378906 171.6807385 135.0480651855 173.272714 136.8866119385 174.3546814 130.5459136963 177.1656117 158.5634765625 182.900339 469.0249633789 183.898178 3509.1911621094 186.6508369 117.4404525757 187.1750941 128.0265808105 188.9119951 125.5391311646 188.958871 128.4594421387 191.1806135 8028.9204101563 197.4675613 125.9424819946 199.3476751 116.7528381348 200.5604555 133.9791717529 200.6197672 126.0827636719 203.1805656 294.7250671387 204.9604332 157.8477478027 210.0109885 124.4675827026 213.0629217 134.3749847412 214.7790877 131.8730316162 216.1155681 135.309387207 219.1757809 1152.7789306641 221.2817646 129.1492919922 221.6619992 130.2288513184 222.3785118 129.4868469238 239.2543221 136.9024047852 241.8144169 126.7312240601 250.8352969 157.7918243408 251.9171901 121.9563369751 255.8706362 111.8772964478 257.2279329 903.3056030273 265.3940976 129.1251983643 268.3198071 134.3277740479 275.2382203 1725.3374023438 289.7159343 127.1702804565 301.2179035 1625.5290527344 302.2652572 137.2403106689 303.4708884 150.884765625 307.2742699 142.2252044678 311.3565071 127.5464706421 314.0927174 112.1010284424 319.2280975 18553.095703125 320.5981068 128.8741149902 322.7236553 120.6544494629 326.6930054 133.7203674316 343.1910063 127.3342437744 345.1129387 134.2409210205 END IONS BEGIN IONS SPECTRUMID=1829 NAME=5S-HpEPE (LMFA03070001) SMILES=C(O)(=O)CCC[C@H](OO)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h3-4,6-7,9-10,12-14,16,19,23H,2,5,8,11,15,17-18H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=12,19,26 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=229 50.71846442 91.420425415 50.83161842 85.6095352173 51.21403847 84.0431442261 51.2977718 83.2217407227 51.88453572 88.7610473633 52.31680732 87.1575469971 52.92112344 104.9810943604 54.43522513 88.5621948242 55.71802378 84.3654327393 55.79826925 85.1054382324 55.86090134 100.2211380005 56.81101742 100.163520813 57.03470474 313.6552429199 57.19506643 87.0598220825 57.36285919 87.2940216064 57.60221718 85.747795105 57.8669897 118.0070648193 58.4848174 94.7651596069 58.50525606 88.8770294189 58.5107105 89.4948959351 59.01391907 3351.8562011719 59.39268613 108.2905426025 59.44095407 93.55027771 59.69708572 80.2648925781 59.74965867 98.0010147095 59.86915115 90.4672775269 59.87809245 96.8389282227 61.24094377 83.4212265015 61.36647859 99.2086410522 61.39339574 93.2627563477 61.46886029 87.8452911377 62.2993601 90.5443954468 62.65096494 92.3204574585 64.10475447 108.87134552 65.70657661 95.5058364868 66.52983268 92.4275741577 66.65577562 90.3573150635 67.43087974 92.851524353 67.75745419 95.2748260498 68.52285576 81.1338729858 69.03482461 104.0972290039 69.70344505 89.9228286743 70.71225302 84.2539520264 71.0139872 1131.1246337891 71.26152661 89.3189697266 71.98604372 101.5462188721 72.35989052 95.2367172241 72.64769929 99.6275177002 73.21878572 91.3585357666 73.23204313 78.7943191528 73.77723022 87.4027023315 73.81638177 88.556427002 73.88199001 86.2014694214 74.12029288 92.7613677979 74.35916016 81.6122283936 74.36486312 90.0404510498 74.41058268 104.9756851196 75.6351206 89.7417831421 75.84717363 100.3572311401 76.15171645 91.3762359619 76.63533287 85.0983047485 77.54513176 96.4227828979 77.54910072 81.7342376709 77.84639161 85.5844421387 78.68625465 95.4247436523 79.66845338 82.0200119019 79.67299044 90.4010467529 80.19349866 101.3077316284 80.75431837 88.0092849731 81.23636087 91.4132919312 81.49680992 98.1574020386 81.50671392 89.6128463745 83.12706482 86.0709686279 83.59310198 88.0825042725 83.60277322 80.0985488892 84.89410058 100.7473373413 86.11434799 82.4035110474 87.54860378 94.4009170532 87.79778985 106.5291213989 88.89029782 92.4931106567 88.96648193 83.0074157715 90.27814607 93.1836471558 90.33861491 90.8265762329 92.40539686 81.9065933228 92.69354118 107.6506881714 93.96862045 85.5702896118 96.64343902 85.2477493286 96.96394917 89.1991195679 97.48582692 92.984085083 97.58945731 116.0256652832 97.93328599 93.7388381958 97.94788656 88.8774108887 99.9976497 96.2800827026 100.7442192 89.3186798096 100.9160513 92.818107605 100.9188399 116.3731689453 101.0405388 82.4101867676 101.1671337 99.2860412598 101.1810176 115.2804718018 101.2114789 99.2764358521 101.2413708 113.8074798584 101.2787094 88.2645645142 102.0039557 80.1853485107 103.3217187 114.6348953247 103.8862488 87.3789749146 104.7082827 88.0567398071 104.7399669 96.4490890503 105.4349882 89.5591201782 106.078759 103.7785797119 107.6168527 97.093421936 108.3119605 92.4959335327 109.0662103 101.9380722046 109.8685926 83.3659362793 110.0525569 91.9861679077 111.0590335 106.8407821655 111.2472116 99.9225921631 111.3646455 101.0509796143 112.4038651 105.673286438 112.9858748 621.8966064453 113.7098949 89.3993377686 114.7874243 90.536315918 115.6233894 120.3993148804 116.7108324 87.7123031616 117.4981845 97.2654953003 120.1863421 113.6479110718 120.6854641 88.8347015381 120.8251241 128.5526580811 120.8448939 89.9164505005 120.9861298 92.5966644287 122.9411275 84.3757095337 124.7044506 94.5649795532 126.9607606 85.7866363525 128.380137 88.7312927246 129.0558701 4334.7504882813 130.070175 115.3533630371 130.1669696 108.1901702881 131.2267903 85.5718231201 131.2592067 88.0775146484 133.2798966 105.8242111206 134.0127996 88.7158050537 135.0335458 97.6678161621 137.1984584 91.9924163818 139.2496805 91.9152145386 139.4345363 86.260017395 139.9080962 201.5743865967 140.8637531 90.3514556885 141.0557379 101.1710357666 143.5932813 86.2142562866 145.0692563 96.7185287476 146.8882075 91.4464874268 147.1181139 586.112121582 150.9510961 102.6322250366 151.1866851 89.2666778564 151.3272791 98.4184265137 152.1069559 85.7427215576 154.114362 89.6658248901 155.071495 4424.5766601563 155.8361397 91.8830032349 156.677922 94.6817092896 156.8242806 87.6824951172 160.0433561 89.3286514282 161.0728796 103.7108688354 161.1373734 98.395942688 167.3375611 86.4561080933 169.8524519 84.3765945435 171.6033709 119.1120529175 171.6960294 82.8281478882 173.1341311 744.4551391602 174.1129825 91.4805831909 174.6532694 84.0258331299 179.4846373 90.3298873901 183.8981895 415.4063720703 189.1371006 88.0592651367 189.7534577 94.4117279053 190.8128792 90.6082000732 193.3445616 103.2245483398 195.1531285 101.0780258179 195.2705851 100.2102127075 196.5214909 89.4403457642 200.409376 101.3175048828 201.1654636 571.7831420898 206.8653028 91.8245773315 208.1502374 96.39453125 210.0709378 92.4337463379 211.5897474 103.873008728 212.3476959 102.0674362183 214.0914194 89.7683868408 214.4549083 87.2673721313 214.6572853 98.3738708496 214.8171021 98.706993103 218.0919834 92.8012695313 218.7176395 94.0171127319 220.4069757 86.3093261719 220.7861397 96.0299758911 224.9507119 85.9000320435 230.2512711 88.4489517212 237.3361854 97.3731002808 239.1885047 91.5155487061 240.1326263 97.9804229736 243.0363962 99.3103637695 249.1175985 105.9911499023 249.5957305 96.5886917114 253.2570066 95.4262008667 260.5019812 98.6183776855 261.0230843 95.3353042603 261.7521735 95.9923324585 262.4106798 95.1862564087 265.1481705 1120.0590820313 267.7423772 101.3835296631 271.2073261 720.2048339844 274.320041 81.5913009644 278.3148797 90.7833328247 284.5876795 94.3714294434 288.277572 106.2443237305 311.4530739 89.9423446655 315.1773481 102.2133026123 315.1971308 1778.6739501953 322.7793741 90.3800582886 325.2020259 96.3231582642 332.9785387 87.4925308228 333.2075865 3479.0036621094 336.3776612 96.978225708 338.785122 101.5540771484 344.5130423 93.0985946655 350.5056614 84.6766662598 353.0888055 108.8722839355 358.2225965 102.0224685669 359.0406006 96.1180801392 359.0860401 91.8408355713 END IONS BEGIN IONS SPECTRUMID=1831 NAME=5-HPETE (LMFA03060108) SMILES=C(/C/C=C\C/C=C\CCCCC)=C/C=C/C(OO)CCCC(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=91 50.66335106 238.5642242432 51.10744343 205.6971130371 52.85678447 240.931060791 54.52559537 254.6190490723 55.33539511 226.8341064453 56.24551308 253.0345458984 57.0346666 328.8460998535 58.07235468 251.1700286865 59.01219152 288.0042419434 59.01390464 2761.3134765625 61.57211745 216.4008636475 63.83753932 224.882232666 68.09328162 251.3217010498 70.28178601 228.3568725586 70.77332698 221.6728973389 71.01395588 706.742980957 72.25368187 234.0324249268 74.59018499 235.911026001 75.05411315 219.5513000488 75.37330613 318.3424682617 76.4029445 229.8349304199 78.35165771 222.0437164307 79.19327482 267.2816772461 79.39658796 232.0344543457 79.54976335 225.1792297363 83.0504062 317.2817687988 83.36597023 208.178604126 83.37055543 215.4709320068 85.80029973 263.9253234863 89.35692615 244.1589355469 89.87026162 238.2155151367 93.07061924 212.674911499 95.68446559 231.8104095459 96.59896458 235.0010986328 96.95971474 214.2516174316 97.59652588 207.5437316895 98.2785091 205.6892852783 98.92491103 232.8550872803 101.2168655 281.0066833496 101.2454128 249.5735015869 101.7815576 203.5364379883 102.0878849 218.6579284668 106.6600288 208.9478759766 108.4347668 242.5543823242 112.9858583 330.8352355957 116.9289223 290.8111877441 118.7733999 222.7273712158 121.5791825 219.1340026855 122.14208 212.1263580322 129.0560627 2107.2629394531 129.7057104 278.7577514648 130.1326984 231.4898986816 133.8980379 221.4661102295 137.8927022 311.2261962891 138.8906659 283.3992004395 139.9084609 2176.6010742188 140.4040257 232.3338165283 142.1456765 218.7029571533 142.3321546 213.6646575928 145.3096853 234.5013122559 155.0717297 2560.0095214844 156.8558209 236.1722869873 162.1131664 229.459777832 164.7644082 237.674987793 175.041885 242.8598022461 176.5400199 224.352355957 179.1883254 270.5203552246 183.89827 908.2315063477 198.8418375 264.4899902344 201.0429887 254.937713623 201.1652429 333.1811523438 201.7196677 249.3060760498 206.8445629 252.1290435791 206.909173 239.4739837646 210.6447617 237.1252441406 215.8037351 265.5128173828 231.0663757 228.6772003174 233.1492625 222.1044311523 242.8248081 300.3671264648 243.5342949 230.49168396 252.2820342 259.5127868652 265.148937 286.3673095703 270.3471734 260.6935119629 271.2067613 270.9668579102 281.0804042 262.9685974121 299.0088762 234.575378418 301.0532011 222.752746582 315.1979844 236.2714538574 315.9481305 229.0199890137 352.4830774 231.1251220703 355.5247393 256.7987060547 END IONS BEGIN IONS SPECTRUMID=648 NAME=14,15-DiHETE (LMFA03060077) SMILES=C(CCC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,12-3-,13-10- ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=7.51 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=56 57.0345 27000 58.0059 500000 59.0137 410000 60.6815 22000 71.0137 63000 73.0294 430000 83.0501 77000 85.0294 34000 92.7588 21000 95.0502 50000 97.0658 68000 99.0813 23000 106.4879 20000 107.0866 23000 109.0657 94000 110.0372 49000 111.0815 69000 121.0659 76000 125.0607 81000 127.0763 480000 135.1178 120000 139.0765 80000 147.1178 31000 149.097 29000 153.0915 21000 155.4608 23000 163.1493 200000 167.1085 25000 173.478 45000 175.1492 54000 177.0923 24000 179.1075 45000 181.1235 27000 185.1338 26000 187.1123 28000 189.1285 150000 191.1075 40000 193.1599 37000 201.1649 27000 203.1441 170000 205.1239 34000 207.139 4800000 209.1548 35000 219.139 230000 221.1546 86000 237.1497 300000 247.1342 80000 248.1419 250000 248.7681 20000 255.2121 120000 265.1447 170000 273.223 56000 286.207 21000 299.2018 160000 317.2124 460000 335.2231 4000000 END IONS BEGIN IONS SPECTRUMID=1838 NAME=6-trans-LTB4 (LMFA03020013) SMILES=C([C@@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O)/C=C\CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=504 50.10157492 37.1714286804 50.42909452 48.6611366272 51.43271961 37.3521347046 51.70548357 41.0971755981 51.82886299 35.9525909424 51.90466025 38.7573471069 52.01614585 35.0569419861 52.20018916 33.9355239868 52.35464362 44.0875968933 52.4312466 36.1240081787 52.54791432 37.011554718 52.67551027 38.4931564331 52.78445809 40.2221298218 53.16918857 39.556098938 53.19631141 34.3969078064 53.97665431 35.4065132141 54.40630358 33.6409873962 54.48300333 37.8884544373 54.57850975 35.9364280701 54.8988925 35.7661590576 55.02211302 34.7404212952 55.03549864 37.7187728882 55.34409651 35.8750076294 55.48143623 38.0175056458 55.53185268 35.7285499573 55.60571774 43.419052124 55.6900413 40.0386695862 55.73142408 34.4638557434 56.06599312 35.4485321045 56.21850306 39.6196174622 56.2418967 35.0678520203 56.80606266 44.423915863 56.8537071 45.9620094299 56.92999221 36.1725196838 57.03467316 1440.5817871094 57.26846239 35.6502189636 57.35262901 35.0157585144 57.45337432 34.3768730164 58.19961911 36.9837188721 58.73950812 39.8587722778 59.01387417 19494.484375 59.32305002 39.9123916626 59.49923725 34.8340835571 59.55751857 41.9429969788 59.57398254 33.486240387 59.98824961 34.8550682068 60.03964601 40.3603134155 60.08933136 42.4249992371 60.12069447 35.7792892456 60.33800885 42.1270446777 60.4138632 34.9328422546 60.63688687 35.8114433289 60.81469211 36.6228370667 60.93158834 35.540019989 60.95164932 39.1211891174 61.09837582 40.1455497742 61.12002432 43.2941589355 61.54124451 45.6053886414 61.68025774 40.3657836914 61.75093292 41.0859375 62.16748456 36.7400588989 62.24460604 38.7505302429 62.71963356 35.9972381592 62.82834236 36.2151260376 62.83438371 40.8798942566 63.33023609 36.7489280701 63.54865006 36.796787262 63.60579556 39.0305404663 63.7174822 36.3697433472 63.79751516 37.9682426453 63.8372914 36.2906532288 64.1247542 37.0371742249 64.25766124 36.907787323 64.45223509 38.0304718018 64.48110324 40.7241325378 64.92650594 43.3856468201 65.35545018 50.7649536133 65.60999772 34.9639129639 66.25757929 35.7496032715 66.72244441 43.1284561157 66.80582754 35.5784492493 66.90353965 70.541557312 66.95881858 37.3611602783 67.08588227 40.9063568115 67.43332635 35.0333061218 67.48750082 36.1125946045 67.53058285 36.9542617798 67.5396051 39.4257011414 67.63298264 43.1702880859 67.64694894 32.7263183594 68.00141105 35.2910270691 68.12234334 35.2196083069 68.18280238 37.2672348022 69.03468306 946.6176757813 69.04498182 35.0619812012 69.23092982 35.9251861572 69.23550987 40.7770652771 69.44711855 38.5081748962 69.45868628 35.7775840759 69.80294001 34.4490509033 70.52486737 36.9521903992 70.67851726 37.3048286438 70.68614977 39.4507675171 71.01390446 8074.61328125 71.39637544 33.1743965149 71.50696864 34.9494438171 71.61159476 34.2471008301 71.77456022 38.7768554688 71.90825603 34.558467865 72.21626872 34.7285079956 72.70811736 33.9431419373 73.15827271 36.584022522 73.234156 35.3568496704 74.18507283 41.4175415039 74.38987401 33.9728851318 74.40799177 34.3741569519 74.72027704 39.2644767761 74.98958157 35.4622306824 75.26068022 35.2421340942 75.32691514 41.4693222046 75.54368683 38.5916023254 75.80991951 32.8318367004 75.93054589 34.6301460266 76.18010675 37.6818199158 76.54874603 35.2696800232 76.95220839 35.350227356 76.96740629 38.3031349182 77.1545885 35.6233558655 77.28118329 33.8662872314 77.3003697 34.1439666748 77.34320066 35.4847259521 77.6979792 37.852180481 77.71202131 51.6549873352 77.90077918 34.650642395 77.98677651 38.7886352539 78.07028493 38.0834922791 78.20289946 37.1714706421 78.47971175 35.094543457 78.66709629 37.1117782593 79.10457156 45.7184677124 79.52845917 34.9490776062 79.61417762 35.6348686218 79.91592543 36.9816894531 80.13697049 36.7739105225 80.25078652 37.2726249695 80.62508062 41.8025131226 80.79416291 37.9206924438 80.84870491 33.1370277405 81.07121013 48.7163734436 81.70290491 35.0234642029 82.20214563 36.4258918762 82.45012704 38.3341522217 82.502635 37.6584510803 83.0178897 37.866859436 83.05041095 145.9619903564 83.31498357 41.5663566589 83.80031984 34.3849563599 84.03293192 35.5839424133 84.20983495 36.1960601807 84.23948503 35.7394371033 84.48903387 42.132976532 84.5609956 41.329536438 84.80714801 36.1206321716 84.92898372 43.1948699951 85.06600898 151.1245574951 85.32201352 37.8398590088 85.69546368 35.8270988464 85.88551155 41.1302375793 86.32653552 36.8241462708 86.53299573 37.3840904236 87.11871222 38.8303070068 87.18616917 35.5490150452 87.48220905 47.7470283508 87.55402452 73.486579895 87.56078009 32.9406776428 88.88339894 39.3923301697 89.18704179 37.2702140808 89.72278223 40.6276664734 90.41546238 36.7367248535 90.77632993 41.2998809814 91.06041161 33.0162353516 91.34909112 40.4570655823 91.46320077 39.2775230408 91.60439893 41.5145301819 92.32318015 34.7802009583 92.95641201 37.7796897888 92.98627329 40.9767417908 93.03464374 267.5234985352 93.57741526 41.4866371155 93.75169554 36.3844871521 93.98471674 40.2050971985 94.00898572 36.5173377991 94.01718434 36.8998985291 94.08720583 48.845993042 94.63580594 32.2856712341 95.30457924 40.5756797791 95.69396383 36.1690483093 95.78064175 44.1619033813 96.04117508 33.7549476624 96.16390618 34.5298538208 96.3509647 35.0729293823 96.57217775 48.9062194824 96.58360105 47.748664856 97.20266779 41.0548553467 97.68103949 42.0121917725 97.74673236 36.791305542 97.7802136 38.9293823242 97.8523722 39.2062110901 98.16585824 41.1136169434 99.34111038 37.7706871033 99.35587922 38.8267936707 99.60827927 34.7246704102 100.8668847 40.4900016785 100.8712156 56.5691566467 100.9015161 37.2632293701 100.9337471 1060.0036621094 101.0432986 44.3890533447 101.1036846 47.5432434082 101.1448639 41.7433700562 101.1851213 49.5601081848 101.2132774 43.191734314 101.5229829 58.9339599609 101.6104238 35.3763961792 101.6474643 42.8132781982 101.9488406 35.2735748291 102.2483678 43.5191307068 102.3676098 41.4598426819 102.4873517 44.341178894 102.6113261 35.5362052917 103.4279998 36.7070045471 103.4727684 33.0176429749 103.6430264 36.4574356079 103.851687 38.9233131409 104.4788888 37.8134651184 104.5939134 41.495174408 105.2129242 44.84034729 106.0503767 35.2654953003 106.1982873 36.4191856384 106.3268009 38.2650756836 106.3736328 35.9092674255 106.5695007 44.8436889648 107.8031986 33.6388511658 108.6981756 39.5877075195 108.8783686 35.8733558655 109.0661423 1355.7927246094 110.0156762 35.6763076782 111.0452491 106.0261001587 111.2738179 35.7270774841 111.2865561 35.627368927 111.7404879 43.3543128967 111.8981497 34.7448806763 112.227761 34.8483352661 113.024785 209.958114624 114.1073081 41.7190055847 114.3323136 34.3229293823 115.0400914 44.6009292603 115.5223714 33.5940589905 115.9208758 240.5373077393 116.6298595 37.4931488037 117.5906592 34.5209350586 118.8020793 36.7968177795 118.825662 35.2394638062 118.953345 37.5198478699 119.7011854 34.6889724731 119.7539981 35.7042694092 119.7819578 39.6822738647 120.3818009 35.1840133667 121.4393817 39.0745925903 121.5503779 37.2392272949 121.5969914 40.4601402283 121.6155785 39.5470352173 122.1298898 33.2823448181 122.1459533 40.228729248 122.2424117 35.4032478333 123.0816944 3650.8747558594 123.1465596 33.5467567444 124.1280703 37.1783447266 126.2481045 37.4263343811 126.8857266 38.3828849792 127.3548434 39.707195282 127.8704956 32.6713562012 129.0558826 5301.4438476563 130.4862896 39.982093811 130.642014 35.6037063599 132.6529066 42.5444717407 133.1026785 48.5447463989 133.8899864 42.4074554443 134.7682553 37.1461296082 134.9534278 41.0623779297 135.0818135 1283.9243164063 136.7526373 36.391544342 137.2022241 38.4184494019 138.7437839 41.5752716064 139.010113 39.9886856079 139.9419407 39.3483009338 140.1537062 38.7955169678 140.5607235 46.5793075562 140.6561172 37.895614624 141.0494577 38.6612129211 141.0557945 315.5225524902 141.4879866 42.7781105042 141.6123361 51.2260513306 141.8125021 37.3518066406 142.3180083 38.9260673523 142.4139021 35.5653839111 143.2097671 36.7671432495 144.9230469 121.7859268188 145.5572838 39.7053985596 145.6468298 47.7816925049 146.421113 34.7324638367 149.4340269 34.7614173889 150.6350515 38.1325569153 150.7239387 45.6895141602 151.1129595 2798.1025390625 151.3001711 35.6668586731 152.3323009 36.502746582 153.0557728 204.9781188965 153.128822 38.5520362854 153.4238125 32.7494087219 153.734671 36.3905906677 154.4187188 37.2207984924 154.5871573 36.3353805542 154.9898185 37.5909881592 155.0207223 33.8379364014 155.0716825 79.5204772949 157.2779033 34.2492904663 159.3329668 36.3306312561 159.5454913 39.5222549438 160.1047775 35.0579948425 160.4081049 32.021194458 160.7491166 41.0929908752 161.097583 348.8991088867 162.0561893 36.4322280884 162.2801481 40.416179657 162.6959618 37.7827033997 162.8419179 42.8218154907 163.1495714 1032.2033691406 163.3918837 35.0373344421 163.8366258 31.9316883087 166.7138451 36.182559967 167.0713603 41.171257019 168.5378089 35.941783905 170.1752166 40.0508079529 170.1836793 34.1480102539 170.6563604 39.2039756775 170.9096983 35.0675086975 171.6888053 37.3740730286 171.9671763 36.0565986633 172.0176174 40.5348205566 173.2977324 34.1886901855 174.4834561 44.7465019226 174.5018316 35.333190918 175.1494038 148.6008758545 175.5912763 38.9552307129 175.8397551 41.7192687988 176.5236086 37.4255599976 177.0923585 808.0503540039 177.1133829 34.1139945984 177.4391961 35.6543235779 178.2208513 37.2375564575 178.6731474 43.1961364746 178.9756167 33.7588119507 179.0714921 130.8052215576 179.4469095 37.6740379333 179.796834 40.1212158203 180.5750707 43.4597740173 180.7717215 36.3128547668 181.0873329 1110.4893798828 182.0295953 36.8751144409 183.7158186 41.8214263916 184.0407565 36.2442474365 184.3774771 43.0427894592 184.6314242 32.7620429993 185.9211982 35.0602226257 187.4070181 43.360824585 188.1104272 33.2928352356 188.8511104 40.4803390503 189.990587 34.6076126099 191.3151042 41.0049095154 191.4628834 39.4145240784 192.1813508 41.1219100952 192.4701732 37.9832763672 193.6402383 38.7014694214 194.0718515 33.9536972046 194.6720452 38.7838630676 195.1027369 16415.6015625 195.9523577 46.9866523743 196.3336632 42.3373146057 198.5520458 37.7456207275 200.8602136 83.4105606079 201.2725601 36.542766571 202.070497 36.8254127502 202.7665692 36.4498825073 203.1807927 1636.0825195313 205.6661453 41.5341567993 206.0705951 36.6198768616 206.4225555 38.7070579529 208.9227748 35.9441757202 211.6698436 39.6642837524 214.8942995 40.3396644592 215.0235892 42.9830551147 215.4798711 33.1110343933 216.59343 36.2394065857 218.590409 50.941570282 220.3953308 35.2915115356 220.4104655 35.7437934875 220.7172728 37.9558868408 221.8717167 42.5785522461 221.9552114 39.6555862427 222.9600152 42.2142333984 223.8486705 37.8116989136 223.8682669 40.6453552246 224.5577168 37.3023376465 225.1957672 39.9872436523 227.0138724 40.60414505 227.1471659 37.3232383728 227.2156201 43.3580436707 228.1617598 37.3712348938 230.2574039 40.272480011 230.5914525 38.9953765869 231.5144154 36.9032821655 233.7145948 34.3109970093 233.813217 38.7615356445 236.0461458 39.3665924072 236.6243576 36.527759552 238.6007658 47.7089538574 238.7613075 42.741809845 240.1283564 42.0034599304 242.0125133 38.6293563843 242.5131094 41.6790657043 242.5297603 40.2833595276 243.4864413 36.2892990112 245.1910976 420.774810791 246.0449436 38.4105796814 246.4826457 42.7717666626 246.5063123 41.2941474915 247.1213294 36.6817932129 248.6981845 34.4453392029 249.4001005 41.7354164124 249.9392869 37.8227729797 250.0901366 36.3369750977 250.9839027 34.0297927856 251.7368507 35.2207298279 253.8478592 39.7095527649 254.0616299 42.747505188 254.3604718 53.4481735229 257.1924271 48.636631012 257.331402 37.8580245972 259.0993389 37.5423240662 260.1898108 38.1457366943 263.6425111 32.6299209595 263.8065269 40.4727783203 265.331244 38.783908844 266.3273867 37.5877456665 266.5497144 37.9411888123 267.0120786 33.8793373108 267.289572 38.0080299377 267.3951542 38.9906425476 267.6075909 38.2714729309 268.1843957 36.0533866882 269.9753461 35.9774360657 273.222837 1076.1096191406 274.4368022 37.8331794739 276.7750587 45.5877532959 278.6491398 34.8881378174 279.399492 37.3694572449 279.4509263 42.7177696228 283.7932619 42.1110801697 284.0796208 44.1520767212 291.4574502 38.1792526245 291.7034188 48.9568214417 295.0477343 38.0415878296 296.1951892 38.9651947021 296.4745849 42.6458015442 297.0822025 34.1108169556 298.7950275 43.7304840088 299.2014948 222.9387207031 300.1981052 39.2573814392 304.3932667 44.6484603882 307.6873346 46.8479423523 308.5007085 34.7360839844 309.138557 36.2151031494 312.5840093 37.5543289185 314.1883647 42.0495872498 316.3310184 38.6448402405 317.2122816 6628.5 317.7765565 40.8736801147 317.8588716 38.6700057983 320.4286346 37.5751800537 323.3087617 36.6673583984 324.6382719 46.3634414673 325.8143471 43.0733032227 330.2192996 35.4649467468 333.1443817 39.9632034302 334.7997359 43.5190200806 335.2231305 14542.133789062 336.0970697 40.8293304443 341.3489763 40.0666618347 341.5644074 40.6797866821 345.5055291 39.5668373108 352.9958466 41.0589408875 354.9585942 37.4152336121 359.9566994 38.7688369751 360.3711463 38.6207351685 END IONS BEGIN IONS SPECTRUMID=146 NAME=(+/-)-8-HDoHE (LMFA04000026) SMILES=C(CC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21(23)19-16-13-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,19,21,23H,2,5,8,11,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,14-13-,15-12-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2000 COLLISION_ENERGY=15 RTINSECONDS=10.09 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=101 54.7 3118 57.07 10650 59.11 9036 67.05 44330 67.55 213 69.25 30370 70.78 3891 71.4 1947 75.18 3361 79.61 1524 81.05 90550 83.17 5320 83.91 3150 85.25 4564 91 84350 92.58 7879 93.09 143000 95.14 118300 97.18 4720 104.74 4638 107.08 284400 107.97 1375 109.05 5106000 110.93 34970 111.56 3956 116.85 4311 117.62 1423 119.2 45290 121.23 128000 123.21 72340 125.04 66570 129.18 12370 131.37 16550 132.58 7139 133.15 40920 135.17 1849000 137.13 40780 147.17 22120 149.1 160000 151.07 23120 152.73 13830 153.41 20140 154.16 14730 155.09 15140 158.37 4892 159.13 11260 161.07 65630 163.18 10460 164.96 11470 166.93 2211 168.93 8096 169.52 3126 172.29 2699 173.12 26440 175.24 31210 177.37 4682 179.43 450 180.83 2176 181.45 1373 183.96 3865 188.1 3514 189.13 4777000 191.33 2203 192.7 4787 193.97 5737 201.08 8909 203.02 5998 207.34 4688 212.49 515 217.13 84340 218.13 1524 220.91 5777 225.01 16310 226.31 6423 230.71 3041 231.34 2352 239.59 282 240.6 3562 243.14 278600 243.86 15050 244.66 18100 245.23 2418 246.53 740 248.85 4443 251.43 5203 252.05 878 256.53 8390 261.25 9640 281.18 454900 283.61 424 296.99 15000 299.23 313900 303.56 871 305.04 4121 307 12690 309.08 5806 315.51 3195 323.5 2305 324.48 2480 325.03 26580 343.14 566100 END IONS BEGIN IONS SPECTRUMID=750 NAME=(+/-)14(15)-EpEDE (LMFA03000037) SMILES=C(CCCCCC/C=C\C/C=C\CC1OC1CCCCC)(=O)O FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6,10,13,18-19H,2-3,5,7-9,11-12,14-17H2,1H3,(H,21,22)/b6-4-,13-10- ADDUCT=[M-H]- PEPMASS=321.2435 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.93 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=70 59.1 1875 98.9 1875 110.9 1875 112.8 2500 113.1667 3125 154.8 1875 163 1875 177.0364 21250 180.6 1875 183 3750 191.2 11250 193 1875 194.6 2500 195.1714 23125 197 1875 202.7 2500 203 4375 204.9341 59375 206.7 5000 206.9 3125 207.2333 12500 209.1459 186880 214.6 1875 216.825 3125 217 3125 218.8 2500 219.1333 4375 221.0763 841250 221.775 1875 223.1727 30000 231 3750 232.9 3125 234.9 9375 236.8 2500 237.25 2500 238.9692 11875 240.7222 3125 240.9 13125 241.09 18750 244.9 3125 249.3 1875 250.7 6250 250.9 2500 252.8639 51250 253.4 2500 254.937 90625 256.7 3125 259.2105 76875 260.8312 8750 261.1778 11875 264.5 2500 264.725 1875 264.9 2500 270.6 3125 270.8 2500 271 2500 272.9951 80625 276.7 5625 277.1 25000 278 1875 280.8676 169380 285.1 13750 285.7 2500 292.9136 50000 300.9255 301250 303.1767 628750 305.7 1875 306.2 1875 319.225 1875 321.1101 1098800 END IONS BEGIN IONS SPECTRUMID=357 NAME=Zooxanthellactone (LMFA01031131) SMILES=C1[C@@H](/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)C1 FORMULA=C22H30O2 INCHI=InChI=1S/C22H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22(23)24-21/h3-4,6-7,9-10,12-13,15-18,21H,2,5,8,11,14,19-20H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+/t21-/m1/s1 ADDUCT=[M+H]+ PEPMASS=327.2000 COLLISION_ENERGY=22 RTINSECONDS=11.63 CHARGE=1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Positive PI=Wheelock/Hagn Num peaks=83 54.81 96620 66.81 359500 68.86 93550 70.9 67690 78.89 508800 80.84 736700 82.85 66890 84.86 27320 90.9 1094000 92.96 762700 94.97 697300 96.86 23100 99.39 9114 104.93 644800 106.97 380800 108.91 203000 116.95 1005000 118.95 672200 121.04 435700 123.03 42090 128.92 977900 130.95 975000 132.95 628600 134.94 304500 141.01 242200 142.97 1138000 144.97 704100 146.95 739500 149.03 211700 154.99 367200 156.99 830500 158.96 592000 160.9 339100 162.99 93950 167.02 181200 169.02 532500 171.04 746300 173.05 521200 175.14 210800 176.98 55430 179.05 40510 181.01 151500 183.05 432000 185.03 708600 187.01 257900 189.06 98810 193.05 94300 195.13 227300 197.11 380400 199.02 466900 200.97 122400 204.25 6650 205.01 29390 207.08 31920 209 152000 211.07 274100 213.13 539300 214.91 126600 217.06 7616 219.04 7504 221 164500 223.03 57720 225.02 422200 226.93 180300 229.09 176100 234.95 68690 239.08 206300 243.01 72410 245.03 1054 246.96 24490 248.95 98940 253.07 13610 257.02 148000 262.96 112200 265 107600 267.03 684800 272.94 23960 281.04 143700 291.03 212800 299.05 9524 305.54 5339 308.96 326300 327.04 1093000 END IONS BEGIN IONS SPECTRUMID=52 NAME=10-F4t-NeuroP (LMFA04010058) SMILES=C(CC/C=C\C/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=377.2000 COLLISION_ENERGY=18 RTINSECONDS=2.37 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=113 58.87 14330 69.29 7857 70.99 26550 81.26 4400 82.64 12670 83.37 1013 86.85 6951 90.96 1055 93.05 28060 97.08 37070 106.57 5386 110.06 1065000 111.26 28750 115.18 3848 116.99 2369 119.57 4155 120.7 6881 121.24 10540 123.12 133000 125.31 1305 128.76 7358 133 97360 134.68 4725 135.41 74940 136.29 64290 137.19 107100 139.11 1414 142.72 36030 145.04 14920 146.88 12620 149.07 10030 151.3 41870 153.13 5372000 157.01 10940 159.16 370700 161.09 386600 163.11 46790 164.13 518 165.11 3879 169.18 5433 172.97 36720 175.23 13410 176.23 3481 177.02 161200 179.07 1070000 180 39540 181.06 175100 184.58 3543 187 18900 187.56 7221 193.01 2458 195.04 3988 197.02 43360 198.66 10180 199.36 4336 200.02 801 204.71 28690 205.36 71110 205.97 2430 208.08 2138 208.81 18970 211.3 4300 219.49 2215 221.01 29340 221.52 4076 225.18 17660 227.48 19200 230.93 5245 231.91 1716 237.32 15520 241.35 2020 242.73 4965 243.3 71340 244.73 9608 245.51 15540 247.09 8882 249.45 3736 250.04 6654 251.67 1072 252.61 1645 255.48 3406 258.28 4843 258.81 33930 263.88 1144 266.75 3593 269.48 27550 270.71 6438 271.24 93760 274.81 3036 279.12 140000 287.1 56730 289.16 132900 290.47 4529 293.41 1720 297.17 127200 303.08 9686 303.88 4066 305.16 13540 309.51 10740 313 36320 315.07 291400 318.44 7610 323.15 83400 328.75 11940 329.34 2101 331.23 4696 332.36 7750 333 92510 336.97 14300 341.15 288800 357.13 2822 359.17 192000 377.09 4785000 END IONS BEGIN IONS SPECTRUMID=53 NAME=(+/-)-10-HDoHE (LMFA04000027) SMILES=C(CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-21(23)19-16-13-10-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2000 COLLISION_ENERGY=15 RTINSECONDS=9.69 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=159 54.61 1387 55.21 7300 56.97 46600 57.48 2531 59.1 115900 64.79 4480 67.06 30720 68.53 689 69.06 33130 70.52 6100 71.1 83090 76.84 423 78.76 300 79.35 2119 81.08 84890 81.6 2067 82.21 12240 83.1 17400 85.11 16490 91.12 45340 93.08 160600 95.18 85460 96.62 2654 97.16 52740 98.94 7396 101.25 7354 104.89 20340 105.49 6174 106.12 1683 107.07 214700 108.26 4608 109.08 258400 112.88 17950 115.16 18350 117.52 953 119.06 134300 119.58 3515 121.08 474800 122.64 3598 123.18 50420 124.78 1880 125.39 1214 129.45 15250 131.19 65360 133.21 245400 135.17 698700 137.11 691100 139.01 8395 142.2 3734 143.06 78180 144.22 2150 145.12 50270 147.22 154400 148.2 2679 149.12 275000 149.99 4891 151.11 30620 152.06 13450 153.12 9925000 157.04 34770 157.89 18180 159.1 115700 160.1 9711 161.13 3885000 163.09 1044000 165.29 6465 167.24 3646 168.84 14150 169.37 1741 172.26 2621 172.94 61780 173.62 10910 175.06 143000 176.53 4020 177.16 5218 179.46 6329 181.06 3263000 182.27 2371 183.05 17600 184.2 44310 185.23 6791 186 4170 187 71180 187.63 9265 189.09 670200 190.12 1360000 191.22 103700 193.2 22010 196.97 15610 197.94 61480 198.97 14640 199.82 5398 201.2 102900 203.11 48360 204.15 4522 204.72 6664 205.28 78910 206.62 33340 207.52 12250 209.27 20990 211.29 11610 212.74 20060 213.34 3023 216.26 5147 217.3 650 219.17 7130 220.54 5198 221.27 14590 223.18 25170 224.9 19410 227.16 980700 229.4 6286 230.65 8374 231.23 38780 233.17 11550 234.08 4855 235.15 14480 238.14 15000 240.53 1790 242.5 6986 243.16 74050 244.27 7422 244.87 17980 245.59 8176 247.14 62650 249.18 9005 250.71 4376 251.3 1069 252.22 9424 253.19 24590 254.46 3184 255.15 29750 257.09 35940 259.55 1493 260.52 2789 263.34 9443 267.37 3379 269.39 25580 270.35 13210 271.31 14870 272.62 2663 273.28 402 277.48 2382 279.4 27260 281.14 6992000 283.63 2051 286.87 4062 287.45 19760 289.06 1938 293.1 1981 297.1 8977 299.16 1255000 301.03 1568 307.07 30230 307.58 2623 311.37 8644 315.09 74980 325.11 1265000 343.13 2171000 END IONS BEGIN IONS SPECTRUMID=705 NAME=ent_16_RS_9_epi_ST_D14_10_PhytoF (LMFA02040134) SMILES=C(CCCCCCC[C@H](O)[C@]1([H])O[C@]([H])(/C=C/C(O)CC)[C@@H](O)C1)(=O)O FORMULA=C18H32O6 INCHI=InChI=1S/C18H32O6/c1-2-13(19)10-11-16-15(21)12-17(24-16)14(20)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13?,14-,15-,16+,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=343.2126 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=3.04 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=13 57.0345 45000 83.0502 24000 87.0451 92000 123.0815 35000 125.0972 37000 127.1128 51000 155.1078 21000 171.1027 86000 185.1183 25000 237.1496 120000 255.1604 24000 325.2021 24000 343.2125 1200000 END IONS BEGIN IONS SPECTRUMID=55 NAME=(+/-)11,12-EpETrE (LMFA03080004) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C1OC1C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=319.2000 COLLISION_ENERGY=18 RTINSECONDS=11.02 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=142 55.24 1743 57.1 66300 57.87 15390 59.02 382300 61.32 422 65.1 5657 67.03 28680 69 166500 71.02 80330 71.76 7886 72.49 4401 73.13 24060 74.67 3493 77.18 1576 78.78 7095 79.5 4170 80.13 669 80.97 144100 82.18 513 82.97 147100 83.92 5566 84.81 1740 86.61 308 87.17 12050 91 33800 93 30000 94.98 74810 96.93 40310 98.93 6642 99.92 1772 102.64 965 104.97 55140 105.82 9887 107.08 336000 108.13 36230 109.06 53170 109.59 1268 111.13 39910 112.65 3072 113.19 23810 114.78 3438 117.07 52860 119.06 42030 120.03 5468 121.03 92090 121.98 793 123.13 96950 125.16 14390 125.97 9164 126.54 2498 127.12 16520 129.82 1090 131.12 63520 133.07 33450 135.15 634600 136.13 2101 137.07 90040 139.15 323400 143.68 4267 144.4 1352 145.15 125300 146.21 5455 147.21 30870 149.09 1448000 151.08 231900 152.08 1030 153.06 540400 155.09 73600 157.71 1964 159.05 16770 159.55 437 161.09 102800 162.14 3009 163.1 861400 165.14 104100 165.97 4977 167.06 7805000 169.08 178000 171.94 498 173 2855 175.58 2837 177.11 290400 179.06 1974000 180.3 94880 181.08 195100 183.62 225 189.02 65560 190.26 14880 190.98 20700 191.62 5748 193.23 51620 198.46 4448 199.27 4137 200.32 3745 201.15 9975 203.15 582800 204.92 7803 205.6 4053 207.03 114000 208.01 533200 211.05 26150 211.56 2245 212.64 2910 215.6 6250 216.95 31220 218.52 2670 219.16 18700 221.16 23260 223.06 45980 223.59 2424 225.2 14520 226.98 545 227.51 1284 229.1 70080 230.5 3332 234.55 3576 235.83 2472 242.89 6449 243.62 5652 245.17 19430 247.14 24090 248.89 4027 253.42 831 255.04 5029 257.14 1326000 259.49 792 260.35 3728 262.93 12380 263.49 3965 265.17 3791 269.53 1232 272.05 1754 273.28 11040 275.13 266500 280.6 388 283.18 59050 291.1 136200 292.08 1971 301.11 839000 302.87 1065 317.23 14050 319.1 1477000 END IONS BEGIN IONS SPECTRUMID=56 NAME=11,12-DiHETE (LMFA03060079) SMILES=C(CCC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h3-4,6,8-10,12-13,18-19,21-22H,2,5,7,11,14-17H2,1H3,(H,23,24)/b4-3-,8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=335.2000 COLLISION_ENERGY=18 RTINSECONDS=6.38 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=136 55.06 908 57.14 58240 58.04 247100 58.98 366000 60.99 3736 65.34 949 67.12 14220 69.03 48930 71.08 99190 73.07 1040000 80.09 7643 81.02 44890 83.06 33880 84.09 16900 85.02 150700 87.17 23020 91.06 17730 92.59 2965 95.01 319000 96.95 228600 97.54 4988 99.09 32980 105.19 5944 105.97 34100 106.58 9019 107.16 277900 108.32 3224 109.12 412600 110.4 28170 111.21 76850 112.13 1515 112.64 3266 115.39 2335 117.02 25380 119.13 37110 120.16 8188 121.15 192400 122.06 1578 123.15 103600 124.05 7189 124.57 2652 125.11 195800 126.44 4428 128.97 14380 130.59 4569 131.17 168400 131.83 3564 132.66 2382 133.28 66380 134.24 2825 135.12 239900 137.09 126700 138.1 22440 139.07 324100 140.21 1144 141.03 6996 143.12 32200 145.12 152100 146.68 2466 147.21 90850 147.82 2134 149.13 1608000 150.4 26390 151.14 218800 152.14 7050 153.13 191400 154.17 11230 155.1 2210 157.85 5733 159.19 8821 161.15 95210 163.13 1658000 166.03 3977 167.1 24160000 168.22 7376 169.13 321800 173.96 2300 177.17 108200 179.1 1200000 181.03 592000 183.48 4747 187.78 16940 189.1 381100 189.73 3715 190.44 21830 191.94 10960 193.02 6624 193.7 4410 195.05 409100 196.14 2111 197.1 2392000 201.05 150000 201.57 3577 203.6 6019 204.72 11910 207.12 344500 208.12 451300 209.56 6320 210.66 4016 213.1 32570 215.13 13530 215.72 8914 217.09 28200 218.1 7125 223.15 39750 225.15 915000 229.58 5756 230.1 1477 233.43 3052 242.5 1794 245.12 18870 245.8 3764 247.4 5154 250.53 1044 251.04 1155 255.15 532400 261.26 6873 262.6 8217 263.58 2352 266.11 3012 273.15 343900 276.94 1856 281.43 3958 286.52 2520 288.8 21830 289.43 36550 291.28 60780 296.61 7824 297.66 2724 299.16 364100 306.91 17380 314.45 1647 317.11 1662000 319.46 5009 333.25 4596 335.12 6241000 END IONS BEGIN IONS SPECTRUMID=57 NAME=(+/-)11,12-DiHETrE (LMFA03050008) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C(O)C(O)C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=337.2000 COLLISION_ENERGY=18 RTINSECONDS=7.6 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=125 54.76 5460 56.94 35620 58.02 598700 59.05 159500 62.63 1718 64.52 544 65.26 4826 67.01 16000 68.61 6797 69.13 47110 71.11 46560 73.08 991600 77.23 1352 79.15 251 80.11 22230 80.84 46060 81.38 6785 83.01 58800 83.84 2898 84.94 48760 85.47 8196 86.62 2376 87.15 9488 90.74 6533 91.28 528 92.97 35950 95.04 114800 96.23 9804 97.03 120000 99 30980 101.01 15340 105.93 5108 107.11 227800 108.43 14000 109.08 83300 109.8 19610 110.64 3555 111.14 30380 112.22 2908 113.05 13580 114.73 9123 115.31 8953 116.87 24810 118.59 2707 119.14 5986 121.13 44330 122.33 4035 123.25 101700 124.12 2620 125.16 302700 126.93 53280 129.33 1232 130.35 3401 133.21 75870 135.08 215800 137.13 16820 138.3 699 139.13 184800 141.2 109600 142.91 5084 145.1 191700 147.25 30480 149.15 932500 150.12 697 151.16 1089000 153.11 218000 153.83 6483 154.97 8639 161.05 92300 163.07 1821000 167.09 24310000 169.1 4669000 172.49 953 173 1301 175.2 7131 177.02 44880 179.1 1294000 180.12 69270 181.13 637700 181.97 8361 185.08 23960 187.47 6108 189.04 76710 190.1 5715 191.18 29280 194.94 29320 197.11 2929000 203.14 149500 207.08 369200 208.12 740500 209.18 10860 213.38 16090 214.56 6438 219.14 50700 221.28 22660 222.49 1939 223.22 18130 224.24 7248 225.09 225200 229.61 5021 231.07 9835 234.97 11170 237.5 3912 247.27 18270 257.18 622400 262.97 6951 264.6 4045 266.99 11840 268.02 1051 275.16 496000 276.42 1220 281.31 4951 282.82 12530 287.03 6406 288.85 3779 290.64 1573 291.32 98360 292.53 5385 294.89 1777 301.09 871800 308.47 4226 309.03 13040 319.12 2618000 335.08 3428 337.13 13850000 END IONS BEGIN IONS SPECTRUMID=58 NAME=11beta-PGF2 (LMFA03010036) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2000 COLLISION_ENERGY=18 RTINSECONDS=2.15 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=201 53.35 6712 55.01 14240 57 52050 59.06 300400 61.02 2142 64.94 4863 65.81 2291 67.09 89790 69.02 109100 71.03 788000 78.66 2386 79.33 6674 80.02 4711 80.97 111300 82.25 8781 83.07 570800 85.02 309200 86.96 266 88.21 1802 91.39 8118 92.97 92790 94.21 882 95.03 187500 96.03 1881 96.99 324700 97.51 9651 98.21 5915 99.05 773800 100.64 7130 101.24 37690 103.46 8792 104.62 4920 105.13 91780 105.88 7385 106.87 54500 107.83 47670 109.01 339400 110.16 3857 111.08 1677000 112 1229 113.09 1262000 115.06 158900 115.64 9521 116.81 6889 117.44 7007 119.1 608500 120.32 12810 121.09 128800 121.69 6497 123.08 411000 125.13 251000 126.23 11190 127.16 126700 128.01 8249 129.09 275500 129.96 4119 131.23 63350 131.98 878 133.06 64070 133.83 5186 135.15 333500 136.02 966 137.1 607200 139.12 189600 140.99 4936 141.73 5821 142.32 4019 143.08 19550 144.39 9379 145.03 89480 146.13 7584 147.08 390200 148.09 30470 148.88 75040 149.46 3772 150.02 134300 150.66 36710 151.24 164000 153.14 217400 154.55 2713 155.07 69000 156.1 1103 157.06 16100 158.95 119400 159.66 22680 160.37 20980 161.04 98450 162.07 64770 163.11 458400 164.19 912 165.09 3402000 166.65 3547 167.21 150900 169.07 34200 169.61 464 171.08 3281000 172.07 3927 173.1 5364000 174.2 648 175.12 275400 176.12 26510 177.1 291400 177.77 17820 179 270500 179.86 29970 181.04 1434000 183.09 662900 184.31 2562 185.07 293500 186.36 1160 186.97 49210 187.78 25050 188.69 93 189.22 217800 189.92 8710 191.09 4302000 193.09 8454000 194.11 5141 195.06 532600 197.13 163900 198.16 566 199.11 332000 200.24 3110 201.15 823000 202.04 8116 202.96 179500 203.58 11580 205.09 320200 206.31 8403 207.1 376000 207.93 6006 209.06 4745000 211.18 849800 213.07 32930 214.03 845 214.57 5941 215.15 9792 216.05 2984 217.1 3409000 219.12 2362000 221.07 1206000 222.62 4225 223.18 82480 223.7 5128 225.99 2051 226.92 50580 227.54 15030 228.05 3302 229.15 711100 230.99 93530 231.84 32650 232.36 6974 233.09 105100 235.1 4412000 237.19 440200 238.02 24800 238.86 7762 240.79 2556 241.39 3887 242.2 1592 243.16 43870 244.01 19770 245.11 275800 247.13 6368000 250.19 6077 253.07 1811000 255.11 6339000 257.32 11230 258.04 5116 259 6000 260.6 5520 261.11 309700 263.12 1859000 265.11 771400 267.44 1143 271.13 213300 273.12 9392000 274.35 2451 275.11 56520 275.67 1762 278.57 2122 279.09 67520 281.1 1477000 289.1 603300 291.09 13430000 297.51 2217 299.09 6040000 301.01 4829 305.38 8262 307.04 139800 307.62 1373 309.08 31750000 310.35 5549 314.98 64140 315.54 6107 317.08 6802000 333.07 13870 335.1 5818000 338.87 2647 351.1 29650 353.11 138300000 END IONS BEGIN IONS SPECTRUMID=59 NAME=11-dehydro-2,3-dinor-TXB2 (LMFA03030013) SMILES=C1[C@H](O)[C@H](C/C=C\CC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1=O FORMULA=C18H28O6 INCHI=InChI=1S/C18H28O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,19-20H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+/m0/s1 ADDUCT=[M-H]- PEPMASS=339.2000 COLLISION_ENERGY=12 RTINSECONDS=1.72 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=164 56.8 17010 59.02 990000 61.18 5656 67.24 3569 69 16260 70.8 9851 78.84 11080 79.82 18680 80.72 30840 81.34 8756 83.09 548400 84.32 38060 85.21 11440 86.65 1228 87.16 10370 91.06 25680 92.63 5786 93.56 17960 95.08 82650 97.03 733600 99.07 217000 100.89 4148 102.72 1190 103.3 1158 104.75 2516 105.35 8730 107 57180 107.86 3539 109.06 254700 110.09 4993 111.05 21310 113.09 872300 115.06 113300 116.6 6689 117.28 10710 119.11 69690 121.01 88120 122.02 13750 123.08 105800 124.8 8892 125.45 7846 126.33 8289 127.1 45070 129.13 14240 130.64 1576 131.33 6314 133.1 1034000 135.13 199000 135.99 15290 137.16 1134000 139.08 111500 140.33 2522 141.22 16500 143.63 3262 145.23 14880 146.75 1654 147.3 4040 149.13 2294 150.44 14570 151.12 148400 152.07 8609 153.11 406000 154.18 18400 155.13 1524000 156.85 1524 158.85 38680 159.4 6276 160.07 12340 161.01 50080 161.61 5098 162.97 42030 164.04 235400 164.8 5261 165.39 43640 166.61 28490 168.66 4251 169.18 96330 171.06 18110 172.79 14390 173.48 1831 174.61 632 175.12 2697 175.9 13880 177 177400 177.99 6582 179 902700 180.09 1765000 181.21 62200 182.32 12720 183.1 3646 185.13 1789 186.72 14610 187.44 6690 188.59 2898 189.26 12100 190.23 8534 191.15 78180 191.69 2312 192.99 38720 194.13 59370 194.93 17590 197.11 738000 198.93 1292 199.46 22780 202.92 5985 203.78 2641 205.04 32780 206.28 8438 207.08 63620 208.71 1454 209.41 3529 210.97 18490 213.18 13700 215.16 1053000 217.12 221900 218.69 5706 219.64 2732 220.64 2634 221.16 9264 222.27 27530 223.16 30410 225.31 290 225.95 1546 227.14 2344 228.59 2113 229.36 1936 231.15 54300 233.15 902300 235.13 1100000 236.24 3551 237.03 3497 238.82 18420 241.2 21680 246.63 3674 248.66 524 250.72 3578 251.33 5915 252.62 4225 253.13 40760 253.65 1868 254.84 27000 256.98 19160 257.57 1642 259.1 175500 259.73 7522 260.94 26940 264.62 4979 269.04 7465 270.22 293 270.8 3249 277.09 484700 278.83 12460 280.51 4367 281.22 4042 285.05 3403 288.91 2920 295.08 25550 297.28 1763 298.5 2695 299.05 46770 316.61 1905 319.01 29240 320.97 32340 339.06 189700 END IONS BEGIN IONS SPECTRUMID=81 NAME=Coriolic acid (LMFA02000154) SMILES=C(CCCCCCC(=O)O)/C=C\C=C\C(O)CCCCC FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=18 RTINSECONDS=9 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=77 55.29 3353 56.96 22490 58.94 95630 67.34 3069 71.09 12790 78.9 4648 81.28 3629 82.97 47180 85.07 9377 86.19 1230 86.92 4726 96.98 76330 98.69 8543 99.3 20330 103.07 997 109.01 27030 110.85 4716 113.04 378800 115.34 4390 116.67 3233 117.2 260 120.81 2095 121.49 2786 123.11 8021 124.97 39300 133.31 4237 135.4 862 137.38 3048 138.7 2984 141.42 4974 146.03 1882 147.85 3573 151.23 11350 155.28 2941 159.29 1688 164.88 14460 167.08 1792 168.85 18490 173.15 3074 175.2 6887 177.09 221700 178.06 5116 179.07 523900 181.12 211100 182.05 13120 182.85 6459 195.07 7248000 196.3 926 197.22 15930 197.73 4551 199.11 8270 205.21 33800 207.91 946 219.77 832 222.41 7925 223.29 15770 223.95 2742 225.02 3492 225.85 2660 226.51 2400 228.97 3869 233.17 154400 234.82 12220 241.2 4156 246.58 4453 249.08 20430 249.69 3454 251.17 126200 252.04 1563 259.11 83390 260.83 3064 261.34 2604 274.91 55270 275.48 4313 277.12 6887000 293.13 106600 295.12 23160000 END IONS BEGIN IONS SPECTRUMID=103 NAME=(+/-)-17-HDoHE (LMFA04000032) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2000 COLLISION_ENERGY=15 RTINSECONDS=9.4 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=127 54.91 902 55.43 525 57.06 1760 59.07 28530 65.13 3658 66.87 31440 69.18 2006 70.63 4579 71.33 2119 73.74 5429 79.87 3128 80.64 9617 81.37 11730 83.25 6036 91.15 17210 93.06 155400 95.08 86960 97.12 124300 103.86 4670 105.12 56740 107.19 147100 108.56 3555 109.13 53290 111.1 270000 113.06 35640 115.31 2781 117.07 66910 117.85 490 119.04 150500 121.06 222300 121.56 15850 122.92 44220 123.42 5591 125.15 11570 127.08 16460 128.54 3021 129.13 3349 130.27 455 131.04 28740 132.13 2164 133.13 245200 135.1 207000 137.11 50210 139.36 9625 143.2 37400 147.15 596600 147.94 7544 149.14 161500 151.56 3039 154.65 1398 155.15 8151 156.67 1232 157.2 8958 157.75 3034 158.43 21490 159.18 32430 161.27 64080 163.08 161900 166.16 16530 167.02 67880 168.09 1925 171.34 9212 172.07 3820 173.16 372500 174.21 1014 175.15 133000 175.75 7116 176.74 23370 177.31 4688 181.23 10320 182.79 5998 183.78 16690 185.61 7482 187.04 49770 189.15 180700 190.9 11830 195.96 3563 198.1 13870 201.14 1945000 202.42 1064 203.19 76030 205.16 39330 206.76 15870 207.41 7848 208.86 4556 211.07 16660 212.04 4259 213.35 7511 215.49 13730 219.09 55560 226.06 5419 227.13 288400 229.13 267700 230.33 11140 231.06 38290 231.7 4278 233.11 11350 234.57 1801 237.17 10570 238.53 11310 240.4 1152 242.98 11810 245.12 896200 246.26 15020 247.2 161300 248.91 6279 252.78 18430 255.19 52960 256.04 4879 260 937 263.37 14160 264.01 798 271.43 15630 273.11 228300 274.08 305300 274.97 12470 279.37 6475 281.15 2523000 283.5 21970 285.44 1231 299.24 413600 301.26 8061 306.57 2950 307.09 6348 325.12 613300 340.83 2745 343.11 948600 END IONS BEGIN IONS SPECTRUMID=60 NAME=11-dehydro-TXB2 (LMFA03030004) SMILES=C1[C@H](O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1=O FORMULA=C20H32O6 INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=367.2000 COLLISION_ENERGY=12 RTINSECONDS=2.73 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=146 57 18320 58.6 1276 59.18 42830 60.92 516 65.11 1623 67.23 18740 69.22 2626 71.05 26850 78.95 7249 80.4 16120 81.16 25780 83.21 50890 84.95 5633 86.65 13260 87.29 28720 91.1 17070 92.69 3468 93.45 29210 94.76 13550 95.4 20990 97.01 23850 99.16 216100 101.02 48750 105.1 8921 107.12 7872 107.97 4423 108.64 7493 109.2 70190 113.13 1345000 115.34 23000 117.5 4290 119.18 71690 120.67 11210 121.39 7069 122.03 1981 123.09 295400 125.11 108800 127.03 63240 127.59 14040 129.42 2545 131.11 24890 132.42 2118 133.21 96550 135.13 456600 136.78 5809 137.3 38220 139.13 205600 140.91 14160 141.43 3435 145.23 72640 146.51 1799 147.1 79880 148.19 4271 149.17 50440 150.94 13670 151.61 3688 153.17 49830 155.11 86860 156.95 10880 158.24 22110 159.47 8005 161.1 4789000 163.08 554100 164.15 2707 164.69 574 165.31 45150 166.83 31510 169.1 284100 171.04 3146 173.17 24590 174.91 27520 175.91 1224 176.74 23620 177.34 15970 179.12 163100 180 61030 180.57 11730 181.14 49520 184.84 20650 187.2 185900 187.79 5955 189.28 167400 191.09 1002000 193.05 162100 193.82 7808 194.47 8105 195 76470 201.3 11470 201.85 882 202.99 8119 205.1 1200000 207.11 271600 208.58 11820 209.15 194300 212.91 951 213.44 4175 215.17 52950 216.74 16870 217.32 10660 219.13 13470 220.27 2355 221.15 1847 225.18 4091 226.68 524 227.22 8193 229.4 17530 231.12 22340 231.69 2545 232.36 1552 233.21 40890 235.17 23780 241.13 2141 243.16 2973000 245.17 223700 248.68 27010 249.31 67070 252.53 1795 259.17 15840 261.17 875900 263.09 85380 269.18 84610 270.93 13630 277.23 10100 279.11 468200 285.17 12410 287.08 1530000 289.09 1476000 294.65 1479 296.83 27520 297.51 4028 301.23 21060 303.57 3147 305.12 5611000 306.53 13150 307.07 25370 313.06 40410 316.64 882 318.61 8197 323.72 6076 325.15 15240 325.66 2990 331.12 946100 347.44 2991 348 7742 349.07 2439000 367.07 4002000 END IONS BEGIN IONS SPECTRUMID=61 NAME=11-dehydro-TXB3 (LMFA03030009) SMILES=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)C/C=C\CC)OC(=O)C[C@@H]1O)(=O)O FORMULA=C20H30O6 INCHI=InChI=1S/C20H30O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=365.2000 COLLISION_ENERGY=12 RTINSECONDS=2.03 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=169 55.08 490 57 30890 58.62 40250 59.22 26910 65.13 6019 66.89 11960 67.96 1754 68.73 33990 69.45 6301 71.17 17710 78.98 1715 81.02 25420 81.57 5045 82.58 9583 83.12 45590 84.09 3868 84.63 3639 85.23 12330 87.1 22700 91.03 25550 91.58 5812 93 19970 93.72 2776 94.84 50610 95.51 19000 97.07 119500 99.14 15670 99.98 2067 101.21 6224 104.86 11020 106.06 10080 107.18 35910 107.93 8740 109.05 111300 110.27 1739 111.08 476600 116.96 4437 119.26 27240 121.13 88750 121.65 11760 122.7 13700 123.28 87890 125.12 149900 127.07 16780 128.95 4426 131.25 19400 133.09 277300 134.06 22000 135.16 322400 136.31 15560 137.04 90240 137.61 4632 141.04 7817 142.02 1378 145.23 65150 145.77 6211 147.18 44740 148.22 20070 149.16 58720 150.42 6407 151.22 68860 152.03 4682 155.05 8275 156.96 10980 157.5 4224 159 10820 159.81 598 161.13 2326000 163.15 375400 164.96 50140 165.51 4127 167.12 22700 169.13 763800 170.69 22090 171.22 198700 173.13 45090 174.3 4485 175.09 1278 176.22 9930 177.14 69760 178.01 29290 178.78 10240 179.31 94530 180.71 4647 181.28 32410 185.06 7287 187.12 149900 187.85 11970 189.05 1342000 189.98 4814 191.07 771500 192.44 32410 193.35 35070 195.1 29510 196.86 4549 200.63 20470 201.92 8727 202.62 5912 203.14 101700 205.13 985900 206.18 103500 207.17 180200 209.02 45750 209.69 8684 211.19 27270 211.72 4712 212.7 2830 213.28 54300 214.49 10200 215.09 47390 215.91 7413 217.42 11960 218.03 10350 218.91 19820 219.5 10620 221.49 11680 222.68 2164 225.21 8776 228.89 14960 230.17 6933 230.73 22310 231.35 48370 232.17 2235 233.03 339500 234.01 563500 235.08 7678 236.15 126000 237.39 13850 238.4 8252 239.28 4875 241.16 714900 242.93 44940 243.55 12040 249.15 39610 250 10950 250.97 9301 253.29 3757 256.68 1580 257.23 11190 259.23 774200 261.11 32200 266.96 49740 269.29 1982 273.03 4235 275.23 6890 277.07 146300 277.8 30450 278.43 2409 282.63 5160 285.08 851600 286.38 10210 287.06 255300 296.57 1585 298.81 3578 300.31 6244 301.24 4507 303.05 3372000 307.07 5998 310.9 104400 317.19 1735 318.77 5718 320.99 19400 323.37 19110 325 541 326.86 1154 329.06 498400 347.06 1643000 363.42 2018 365.08 2536000 END IONS BEGIN IONS SPECTRUMID=62 NAME=(+/-)-11-HDoHE (LMFA04000028) SMILES=OC(=O)CC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CC FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2000 COLLISION_ENERGY=15 RTINSECONDS=9.85 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=143 56.83 48880 57.48 523 58.97 70060 64.68 4531 65.36 10040 66.41 3929 67.05 229300 69.08 251900 70.96 37230 76.84 577 79.02 4894 80.33 762 81.06 15750 83.09 39870 85.02 45100 87.05 6259 91.17 37450 93.14 205800 95.07 1057000 97.09 38370 99.08 12980 101.14 5481 103.21 1571 104 5165 105.02 20660 107.09 176300 108.11 29440 109.13 73370 111.2 17030 112.12 10850 115.39 9356 117.68 2439 119.07 147400 120.06 3312 121.13 6471000 122.17 7375 123.13 27720 124.67 3798 125.28 3390 129.22 11070 131.06 206200 131.77 2306 133.12 436800 134.19 11530 135.14 782000 137.05 17810 138.78 8782 139.41 18500 140.96 15670 145.02 54910 147.11 167200 147.81 3114 149.16 5735000 151.13 43300 153.21 15230 156.25 9062 158.5 13850 159.21 17620 160.2 574 161.17 99900 163.13 178400 165.07 3032000 166.23 116000 167.13 22440 169.21 2621 171.85 6559 173.17 94210 175.07 9228 176.03 339000 177.1 811300 178.55 5320 179.2 7860 181.13 3282 181.65 1051 183.92 6300 184.45 3314 184.96 15360 185.46 4385 186.93 28890 187.7 9631 188.38 15140 189.1 165700 190.48 3515 191.03 169900 191.63 3836 193.01 703200 194.06 2682000 198.22 6624 198.97 20600 199.68 12130 201.1 21380 203.09 112300 204.3 5060 205.23 8450 207.3 10590 209.15 60700 213.08 12330 213.89 3201 215.85 12500 217.15 25270 219.28 33370 221.06 22910 223.35 5800 224.92 10410 226.06 1283 227.23 454200 228.1 13400 230.27 11000 235 4924 237.2 6858 238.61 2233 243.11 78950 243.63 4819 245.09 307500 245.82 7539 246.95 786 248.23 717 248.84 11900 251.26 3003 252.53 583 253.09 58190 257.95 4844 261.05 8391 266.7 4022 271.55 2241 272.39 1695 276.86 5853 278.43 4858 281.16 2453000 282.6 3065 287.29 6312 294.8 11120 299.12 726300 301.24 10640 303.32 38200 304.93 11880 306.7 13860 307.42 13060 308.92 952 310.91 2215 325.11 719500 330.84 6315 343.12 4497000 END IONS BEGIN IONS SPECTRUMID=63 NAME=11S-HEDE (LMFA03000009) SMILES=C(C[C@H](O)/C=C/C=C\CCCCC)CCCCCCCC(=O)O FORMULA=C20H36O3 INCHI=InChI=1S/C20H36O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h7,10,13,16,19,21H,2-6,8-9,11-12,14-15,17-18H2,1H3,(H,22,23)/b10-7-,16-13+/t19-/m1/s1 ADDUCT=[M-H]- PEPMASS=323.2000 COLLISION_ENERGY=18 RTINSECONDS=10.97 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=70 56.86 3147 62.79 2081 70.93 7412 83.13 482 88.77 2295 90.92 3210 94.99 7718 97.34 3515 99.02 5384 105.72 2102 106.89 1303 108.87 483 113.22 3709 113.91 2332 120.19 1968 123.16 444600 124.33 856 127.1 6578 130.77 2286 150.73 2927 151.24 19450 153.16 124100 154.54 3281 155.17 24100 156.73 5407 157.26 879 159.93 763 169.05 71040 173.36 763 174.88 9116 177.7 516 178.96 4420 179.52 1076 181 30930 181.59 2787 187.13 8330 191.2 4216 197.28 11420 199.07 11670000 201.26 3472 202.95 19410 204.02 875 212.71 37080 213.32 18040 215.03 8456 217.4 484 218.62 2734 222.19 1734 225.08 7996 225.68 1426 247.2 11060 254.48 5941 261.19 70160 269.03 7846 271.15 3088 274.59 909 276.87 4153 279.15 61350 281.29 596 283.32 1561 285.26 6694 287.12 38460 289.28 1128 293.05 2638 295.11 22230 303.01 46560 305.14 15890000 314.92 3114 321.23 100000 323.13 18230000 END IONS BEGIN IONS SPECTRUMID=64 NAME=(+/-)-11-HEPE (LMFA03070030) SMILES=OC(=O)CCC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CC FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,9-6-,10-7-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=317.2000 COLLISION_ENERGY=18 RTINSECONDS=8.43 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=112 56.96 53840 57.7 564 64.93 8371 66.55 6186 67.15 21410 68.98 110600 70.83 5698 71.39 839 78.61 2117 81.1 9050 82.83 58440 85.31 6283 87.3 3307 91.46 1144 92.95 118700 95.07 113200 97.04 86900 99.04 7544 104.93 34880 105.63 5041 107.03 123200 109.09 50570 110.81 16040 113.12 3209 115.11 6144 117.23 47820 118.9 60200 119.47 4502 121.09 2442000 122.65 8324 123.15 71300 125.08 32420 126.66 4424 128.04 2754 131.01 59920 132.09 1288 133.16 136300 135.05 75010 136.89 2893 137.49 4833 140.54 3041 142.75 28580 145.18 3490 145.94 5559 147 110600 149.09 1142000 150.15 118500 151.09 358700 153.05 12750 155.12 7937 156.89 13420 157.76 8113 159.05 155400 161.11 66180 162.02 20550 163.15 238900 165.14 119600 167.06 6955000 170.65 6944 171.27 4446 173.04 23190 175.1 62090 176.97 663700 178.67 6440 179.39 7275 180.14 7457 182.48 555 183.69 3948 184.99 11050 186.02 3044 186.61 5465 187.27 17820 187.84 3362 195.03 1691000 196.75 12060 197.71 12840 198.94 9669 199.83 389 201.1 648700 202.81 38300 203.52 3781 205.5 5695 211.02 50410 211.53 14780 214.15 1157 217.15 51040 219.31 44500 220.99 70390 223.08 16320 227.04 18130 230.27 3536 231.3 5132 237.05 17730 239.12 6715 243.33 9178 244.84 21750 245.51 17480 255.13 1730000 260.94 8900 270.89 24540 271.58 5735 272.73 26900 273.26 152300 275.32 22530 279.05 20350 281.27 51020 286.86 2346 289.13 86010 299.13 527500 301 6332 314.92 1146 317.06 313400 END IONS BEGIN IONS SPECTRUMID=65 NAME=11-HETE (LMFA03060085) SMILES=C(O)(=O)CCC/C=C\C/C=C\CC(O)/C=C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=319.2000 COLLISION_ENERGY=18 RTINSECONDS=9.64 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=109 54.92 2394 56.96 94320 58.98 286900 61.12 1086 66.83 3560 69.09 89640 71.02 59730 80.22 596 81.18 16070 82.5 6206 83.06 106400 84.98 18960 88.73 1354 90.21 1912 92.53 2583 93.06 26050 95 38560 96.96 64660 99.14 16810 103.04 1061 105.04 476 105.55 10260 106.4 1291 107.13 52160 108.9 32890 111.19 15670 112.99 241 115.24 5653 117.06 4725 121.19 43850 123.15 169100 124.94 8126 127.09 22730 131.11 11780 133.98 2088 134.64 4961 135.26 30890 137.26 8394 141.17 29040 145.16 3186 147.16 23000 149.11 1532000 151.1 319800 152 1578 153.01 54100 154.52 10160 159.04 35940 159.59 2987 163.09 27900 165.1 113200 165.78 15820 167.07 22140000 169.13 24580 172.64 8429 175.22 15060 176.06 9268 177.04 172400 179.12 55110 180.66 1323 181.32 5193 183.06 6611 185.07 4701 185.75 13760 186.54 1806 188.49 4521 189.08 19370 191.03 15430 191.81 5646 193.05 78270 193.57 5006 195.04 213300 200.65 1152 203.1 115100 207.27 2032 209.28 16770 211.11 171300 213.25 7614 221.14 95060 223.15 84300 224.59 2747 225.19 5942 229.11 27960 231.21 27390 232.76 3368 233.3 133 240.69 4867 245.29 19570 247.19 12790 248.86 58650 249.46 5380 253.25 3872 255.01 10600 255.89 1027 257.17 584800 260.8 1933 263.14 30010 264.89 7161 269.37 2970 270.57 922 273.09 25020 275.15 775300 283.09 63780 285.28 2701 289.26 6363 291.16 329700 298.96 43090 301.11 987900 317.07 1425 319.12 4090000 END IONS BEGIN IONS SPECTRUMID=66 NAME=12S-HHTrE (LMFA03050002) SMILES=C(=C/C/C=C/C=C/[C@@H](O)CCCCC)/CCCC(=O)O FORMULA=C17H28O3 INCHI=InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1 ADDUCT=[M-H]- PEPMASS=279.2000 COLLISION_ENERGY=15 RTINSECONDS=7.22 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=97 55.11 17750 56.62 4072 57.2 22620 58.94 481700 59.99 18500 61.04 9453 66.97 18850 69.04 3830 70.91 86920 78.56 1151 79.28 6144 81.05 393600 82.62 4839 83.14 53010 84.91 7512 86.92 21130 90.84 19640 93.07 127400 96.98 54300 99.04 647700 100.44 242 101.13 2949 102.83 2390 104.92 14880 105.48 8414 107.02 90630 108.7 5689 109.21 34550 110.91 13120 111.43 1540 113.08 1226000 116.85 6598 118.6 1294 119.11 18620 122.91 51560 123.47 6943 125.08 12860 127.01 123300 129.42 3030 133.12 2903 135.1 3555000 136.36 471 137.1 24910 138.61 1168 139.11 101300 140.55 3887 141.06 45170 143.1 2535 144.62 5054 145.91 1258 146.88 12920 147.42 9572 149.23 62520 152.61 3217 153.13 53910 155.11 1717 158.89 7449 159.47 1447 161.02 114200 163.13 1837000 165 79930 175.04 10130 176.94 167600 179.02 5738000 180.68 15470 186.58 4327 189.15 1336000 193.34 2077 199.06 4457 200.3 5444 201.77 4793 205.05 5068 205.75 5790 206.38 3568 207.18 15320 207.74 3944 209.26 630 217.15 3875000 218.23 1756 220.56 2440 221.95 4090 223.37 3129 224.82 10270 225.5 3604 233.26 27870 234.31 2128 235.2 481200 243.1 176700 245.03 2437 247.01 4298 248.78 1094 250.64 2356 251.38 712 259.53 2987 261.1 4022000 277.06 6005 279.11 5902000 END IONS BEGIN IONS SPECTRUMID=67 NAME=delta-12-PGJ2 (LMFA03010020) SMILES=C1(=C/C[C@@H](O)CCCCC)\C(=O)C=C[C@@H]\1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2000 COLLISION_ENERGY=12 RTINSECONDS=4.76 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=100 57.05 1744 65.07 10730 70.65 802 71.16 3190 78.97 1045 81.06 19680 83.06 10590 85.14 8870 87.32 4817 88.61 9650 93.84 13970 95.09 29620 97.24 5463 106.27 4681 107.06 22830 108.95 33200 111.22 2949 113.09 19530 114.85 1869 118.89 5516 119.4 6000 121.11 72150 122.1 2824 123.33 6064 132.03 10240 132.81 1161 133.74 7869 134.93 37090 147.19 25570 148.85 3877 151.05 10380 152.76 1644 153.39 1742 156.78 12460 157.81 30290 158.33 7131 158.84 5884 160.02 7732 160.84 23280 161.48 7897 162.18 1852 163.11 12150 163.63 1676 165.03 7605 169.33 8956 170.86 14260 171.65 20080 172.94 33510 173.66 12620 175.06 97400 176.01 1502 178.78 2329 181.24 3066 186.28 8393 186.84 9589 187.44 27390 188.11 4628 189.09 8499000 190.9 9389 191.48 3506 192.89 8093 197.21 9361 200.12 3517 203.04 84220 203.6 31140 205.56 5517 207.08 128900 207.58 11650 213.23 11770 214.74 13800 215.34 69200 216.95 81990 217.54 20990 220.76 12070 224.54 10080 230.02 3679 230.96 31580 231.69 4129 233.11 8734000 242.69 4219 243.28 18050 253.37 2109 255.9 5270 258.51 2774 259.2 2177 265.44 1542 271.12 13230000 272.54 6489 279.06 974 284.64 1948 288.97 7288 289.49 5065 290.19 3638 293.65 2914 297.16 115700 297.75 6765 298.85 1550 304.53 459 315.09 9859000 333.07 323900 END IONS BEGIN IONS SPECTRUMID=68 NAME=12-epi-LTB4 (LMFA03020015) SMILES=C([C@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2000 COLLISION_ENERGY=18 RTINSECONDS=6.27 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=149 52.91 5095 53.54 1122 56.99 288300 59.02 3288000 60.55 5571 64.59 2711 65.13 73150 67 30130 69.08 513100 71.05 3586000 72.38 2540 73.05 1058 77.37 1435 78.73 1324 80.06 14180 81.05 482300 83.06 401900 85.07 391000 87.08 19300 90.89 54320 91.44 2498 93.03 500100 94.2 5609 94.99 395400 97.22 59350 104.33 335 105.05 194700 105.99 11760 107.1 258500 108.09 4435 109.06 2029000 111.02 543100 112.19 5173 113.05 645100 114.26 936 115.02 329800 117.05 65210 117.97 2044 119.13 58620 119.86 12080 120.54 5778 121.13 91360 123.14 3615000 124.15 7984 124.79 21740 127.04 11390 129.09 4312000 131.18 19600 132.49 4677 133.13 476500 133.96 7152 135.15 1430000 136.66 9394 139.05 220300 141.12 485400 142.04 169600 143.02 32930 143.6 928 144.16 3867 145.6 1791 146.14 13870 146.96 31060 147.51 6669 148.15 7650 149.13 293400 150 9456 151.14 4538000 152.14 7084 153.1 1197000 155.08 494900 156.64 1935 159.1 274200 160.38 8047 161.14 744000 163.14 1478000 164.51 10800 165.09 141200 165.65 3369 167.13 461200 168.16 397000 169.04 17320 169.55 4194 173.46 16560 175.13 316900 176.01 14070 177.06 1817000 179.08 529200 180.05 18270 181.08 1694000 188.5 1123 189.54 104 191.98 4470 192.94 7182 193.86 26330 195.08 21750000 196.99 3221 197.76 3982 199.82 2197 200.62 176 201.16 20880 203.15 2415000 204.01 4683 205.11 635600 206.21 11210 208.07 16090 215.37 252 217.75 4103 219.19 96020 219.75 11160 220.3 4629 220.94 2472 221.69 752 222.29 7812 222.79 32430 223.46 20990 224.64 23150 225.43 18760 230.36 12710 232.41 3398 234.28 3773 239.07 111600 239.58 6160 243.3 1940 244.2 2247 245.19 649800 248.25 2284 249.54 5280 255.12 632700 255.67 15500 257.14 208000 257.99 382 260.88 2876 263.19 57910 273.15 2477000 279.19 16370 281.35 13200 284.04 1050 291.18 91140 291.69 13690 293.28 2204 299.12 718100 305.53 1929 306.99 7401 307.5 1500 314.32 2471 317.12 5968000 319.72 556 330.95 5486 335.13 9879000 END IONS BEGIN IONS SPECTRUMID=69 NAME=(+/-)-12-HEPE (LMFA03070031) SMILES=C(CCC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2000 COLLISION_ENERGY=18 RTINSECONDS=8.61 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=117 54.77 4221 56.91 24090 58.87 187200 65.04 8663 66.27 4963 67.17 20120 68.49 769 69.06 51760 71 34780 80.08 1806 81 133500 82.29 16090 82.91 107300 85.09 14110 86.51 657 90.86 40060 91.46 4172 93.07 138100 95.06 94690 95.75 4700 96.93 148 98.57 668 100.96 7023 103.92 1761 105.13 6761 105.91 6076 107.1 294600 107.97 999 109.08 316900 110.75 7210 111.94 1731 112.9 4682 113.6 976 114.71 3020 115.44 4192 117.12 48850 119.06 193000 121.03 186800 122.45 7194 123.18 15510 127.02 7135 130.94 25480 133.05 104300 135.09 1047000 137.11 216000 138.74 6420 139.47 6439 143.24 12660 145.06 147800 147.05 66280 147.91 11800 149.06 160300 149.71 4986 151.1 131200 153.12 136700 158.44 9283 159.07 30820 159.79 1679 161.15 235900 163.09 677400 164.59 7474 165.21 9693 166.92 11110 170.82 2848 172.94 34140 174.94 2788 176.98 169200 179.04 2484000 180.15 151800 181.11 65490 182.6 1847 183.15 5129 185.14 22420 187.24 24300 188.96 75710 190.09 13670 195.36 2217 197.06 10290 198.44 3111 201.11 426500 202.89 4438 203.64 5569 204.23 3982 207.06 109400 207.98 646000 209.31 3269 212.05 3533 215.2 3274 216.14 1440 218.92 10830 219.51 6236 221.11 21140 222.76 9502 223.29 22250 225.38 3468 227.19 20800 229.79 2314 231.21 16550 242.73 1777 243.23 7574 243.8 2699 252.61 6286 253.18 881 255.15 1374000 257.49 1895 258.88 4229 262.63 3662 263.56 2551 271.18 7640 273.05 267400 280.79 10420 281.41 5529 299.1 448700 300.75 6306 314.68 404 315.21 3882 317.11 763000 END IONS BEGIN IONS SPECTRUMID=728 NAME=12-HETE (LMFA03060088) SMILES=C(/CCCC(=O)O)=C/C/C=C\C=C\C(O)C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.8 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=62 59 5555.5556 67.2 3333.3333 80.925 5555.5556 107.0435 47778 107.3 12222 109.3 3333.3333 133.2 4444.4444 134.8905 131110 138.9577 91111 139.4 8888.8889 144.95 8888.8889 145.4 4444.4444 150.8 4444.4444 153.1 6666.6667 153.3 4444.4444 154.9 3333.3333 160.9286 8888.8889 163.0207 253330 164.9 8888.8889 176.6667 6666.6667 177.125 12222 179.0531 1375600 180.6 3333.3333 181 4444.4444 192.9 3333.3333 202.7 7777.7778 202.9 15556 203.1536 34444 206.9154 44444 207.2 30000 208.0414 227780 217.1 3333.3333 229.2 5555.5556 236.8667 17778 237.2 5555.5556 238 3333.3333 238.8 11111 239.7 4444.4444 240.3 6666.6667 241.1 3333.3333 249.3 3333.3333 250.6364 13333 251 6666.6667 252.8 11111 253.15 6666.6667 257.2723 427780 258.6 7777.7778 259.1154 27778 268.9187 23333 270.6 4444.4444 270.8 7777.7778 271.0417 8888.8889 275.1725 153330 276.7 5555.5556 276.9 3333.3333 279.0571 174440 283.1667 6666.6667 290.9393 196670 298.8729 202220 301.1331 465560 303.9 6666.6667 319.0327 2234400 END IONS BEGIN IONS SPECTRUMID=70 NAME=12-HETE (LMFA03060088) SMILES=C(/CCCC(=O)O)=C/C/C=C\C=C\C(O)C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2000 COLLISION_ENERGY=15 RTINSECONDS=9.83 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=128 57 4186 58.96 14250 66.55 2635 68.63 2353 69.23 6459 76.9 378 78.66 442 79.3 3084 80.88 11160 82.58 270 85.05 4389 87.07 12260 88.97 621 90.49 3934 93.05 3618 95.29 10210 96.69 10240 98.12 1571 98.96 1722 101.19 7624 102.68 5247 104.76 7409 107.05 66040 107.99 216 109.04 12920 111.18 5020 113.31 413 116.59 427 117.12 3458 119.08 7299 121.14 13310 124.9 2927 128.98 1549 130.74 2574 133.1 5943 135.06 89570 136.85 1427 139.1 33750 140.93 2560 143.56 1608 145.24 8865 149.19 19940 151.12 12400 153.35 9649 155.13 4929 159.23 6069 161.24 15110 163.08 84840 164.47 2366 165.08 15030 166.87 10810 167.39 6225 168.75 1510 170.53 2903 171.25 10230 173.38 1387 174.87 13740 176.5 2389 177 39020 179.03 543400 180.42 8524 181.24 3158 183.03 16610 184.87 6454 185.42 564 186.88 14890 189.15 7927 190.89 14300 192.99 13640 194.65 2992 195.16 34870 196.88 7312 199.25 1602 200.61 623 203.1 51260 204.56 6313 205.33 11210 206.77 12470 208.15 122300 209.04 883 214.89 79640 216.95 18180 218.52 6559 219.13 41670 220.88 18050 222.71 1636 225.2 3302 226.99 3907 228.93 8541 229.51 2250 230.69 15180 232.96 11800 234.96 60920 236.46 4157 236.99 22550 238.94 42100 240.58 1573 241.34 3227 242.54 3109 246.06 3063 248.7 4811 249.38 3793 251.08 23310 252.54 1306 253.14 531 255.08 42410 257.15 383100 258.97 83010 260.91 14040 270.89 19040 271.41 6232 272.49 2281 273.35 4809 275.18 59730 276.96 1285 278.91 92700 280.57 9316 281.32 3497 282.88 1722 283.51 8639 288.68 2345 289.72 359 290.95 13790 298.43 3117 298.96 72040 301.1 314500 302.79 2292 319.07 1091000 END IONS BEGIN IONS SPECTRUMID=71 NAME=12-oxo-ETE (LMFA03060019) SMILES=C(/C/C=C\CCCC(=O)O)=C/C=C/C(=O)C/C=C\CCCCC FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2000 COLLISION_ENERGY=18 RTINSECONDS=10 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=147 52.59 913 53.22 326 54.75 17540 55.59 5289 57 624300 59 165300 60.92 1447 65.03 12160 67.03 159700 68.96 84750 70.58 12820 71.14 47740 72.96 2576 75.36 1013 76.97 4221 78.98 7759 79.89 36960 81.05 457000 83.02 670400 85.02 60540 87.42 1175 90.98 153200 92.97 429200 95.02 195400 96.96 140700 99.04 7552 100.94 72710 103.29 1954 104.99 90150 105.91 30560 107.04 2630000 108.17 1513 109.07 247400 112.65 629 114.73 10720 115.38 2272 117.52 4754 119.08 288300 120.02 9297 120.98 126500 122.92 123500 125.01 50350 127.04 14910 127.81 1267 130.07 6227 131.08 37310 132.04 10230 133.14 326600 135.11 1723000 137.06 1408000 139.13 82620 145.58 1468 146.17 15610 146.96 51760 147.69 3031 148.19 6060 149.02 77590 150.09 10100 151.08 312200 153.07 21790000 155.11 139600 157.7 8147 159.11 160300 161.04 2747000 163.03 2685000 165.04 198800 167.11 247000 168.56 190 171.83 8737 174.09 39370 175.05 22480 177.04 638200 178 10600 179.05 10050000 181.02 126200 183.35 9561 185.64 3926 187.07 144800 187.98 27880 188.93 142700 190.01 6547 191.01 262500 193.03 144000 195.1 28190 196.32 3748 197.12 29100 198.77 6199 199.49 6561 201.1 187000 202.17 16230 203.17 82750 203.83 2565 205.13 837100 206.29 2944 208.6 453 210.36 2672 211.13 20670 212.01 3193 212.6 7918 214.32 8731 215.03 34060 215.9 42210 217.02 217100 218 157300 219.08 1737000 221.17 4988 222.68 8318 223.2 41860 224.74 20150 225.41 1522 227.36 25480 227.88 2781 231.07 598500 234.11 2661 237.3 3767 239.06 34830 241.14 779 241.77 6980 242.45 3977 243.11 44780 244 12480 245.06 241400 247.04 3215 252.45 4774 253.07 12360 255.12 713700 256.06 6257 257.03 110100 258.25 11010 259.01 8510 266.74 4651 271.1 202800 273.07 14990000 274.98 43270 276.38 1676 278.9 13110 279.44 831 280.93 125900 281.54 3942 282.89 395 284.44 2365 289.21 10230 299.05 568900 301.27 545 314.83 3703 315.49 1836 317.04 3133000 END IONS BEGIN IONS SPECTRUMID=72 NAME=13(14)-EpDPE (LMFA04000036) SMILES=C(CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=343.2000 COLLISION_ENERGY=15 RTINSECONDS=10.78 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=124 55.36 5015 56.86 7381 57.45 5787 58.23 2915 58.98 15010 67.08 13730 69.18 27510 70.72 12360 71.43 6792 72.7 8291 81.05 8132 83.06 21380 90.79 4563 91.41 311 93.09 42790 95.05 55960 97.35 2630 104.92 12970 107.07 147700 107.97 2341 108.52 3681 109.14 70640 110.77 5532 112.63 2279 113.26 23820 114.69 2705 116.64 2296 117.22 1420 119.11 43630 120.59 6018 121.24 153700 121.92 7047 122.44 7789 128.54 3232 129.16 1971 133.03 66630 134.02 2072 135.03 67640 135.58 2168 136.54 8999 137.24 58850 141.19 2804 143.25 18120 144.71 7555 145.49 5362 146.34 1048 147.11 5581 148.35 1797 149.1 195800 149.7 8961 150.32 2729 151.17 64440 152.21 3085 153.3 21850 154.95 3275 157.2 5546 158.97 17470 161.09 646200 162.58 4413 163.1 41790 164.11 4636 165.06 49020 165.77 3306 166.93 25160 167.43 3221 169.04 4475 171.08 9126 171.61 2088 173.03 20880 175.01 182700 177.06 133400 184.04 2187 184.93 8131 186.02 1048 187.2 11510 189.1 150600 190.19 2309 191.02 81430 193.1 1094000 194.1 2073 198.6 1359 201 45400 203.17 57530 203.69 3821 205.18 491100 206.46 39110 207.29 16230 213.22 9053 214.58 7306 215.16 12340 217.28 10850 221.13 202900 222.08 2743 222.84 6485 227.27 150100 231.07 4702 231.6 7430 232.96 61290 234.05 561900 236.68 5246 237.5 4532 239.25 1788 240.27 3305 243.2 7437 245.19 29880 249.33 6731 251.26 8922 253.05 14080 254.86 10430 255.67 4000 265.29 6410 270.49 11460 273.21 2711 275.1 11360 279.37 5741 281.11 1178000 283.43 18360 289.09 4073 295.22 7133 298.99 129900 300.02 2060 325.17 456400 341.44 8163 343.12 709600 END IONS BEGIN IONS SPECTRUMID=73 NAME=13,14-DiHDPE (LMFA04000041) SMILES=C(CC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=361.2000 COLLISION_ENERGY=18 RTINSECONDS=7.59 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=189 52.91 2768 55.03 44950 57.06 142400 58 361100 58.91 942000 60.66 4471 61.31 4881 62.87 1839 65.32 3606 67.13 59740 68.63 11690 69.19 73880 71.06 390800 73.07 3249000 76.91 4459 78.66 1215 79.21 1567 80.01 26810 81.07 243800 83.02 502000 83.96 60980 85.02 424200 87.04 188700 90.51 1851 91.09 31450 93.08 251500 95.03 1202000 97.04 555200 98.33 3323 99.03 161800 99.67 6169 101.17 32730 105 81160 105.79 42430 107.09 1182000 108.07 2811 109.15 626000 110.11 113400 111.03 588800 112.15 20990 112.97 51950 115.11 7336 116.26 3007 117.05 35670 119.12 128500 119.98 8063 121.13 1158000 122.37 14870 123.18 154000 124.14 7060 125.11 942000 126.24 18680 127.17 63430 128.57 275 129.08 15330 130.08 7232 131.09 332900 132.44 7687 133.14 526000 133.97 18120 135.14 332100 136.17 2066 137.11 434900 138.09 41000 139.21 987300 140.01 461 141.1 18450 143.12 78670 145.13 74940 146.21 13720 147.11 537100 149.14 8315000 150.35 32600 151.12 311300 152.26 15850 153.11 229400 155.13 17650 156.02 3922 157.01 44850 157.57 2219 158.44 591 159.12 185100 160.04 18610 161.13 1878000 163.04 272300 163.71 22910 164.31 4710 165.06 374800 165.99 38290 167.1 4217000 168.12 11120 168.99 38400 169.57 2413 170.16 293 171.08 514700 172.96 257400 173.57 28860 175.1 1358000 177.1 958800 178.11 4717 179.1 1417000 180.26 24230 181.02 45810 183.09 65470 183.75 8860 184.99 50060 186.12 8198 187.08 202000 188.1 1425 189.09 3451000 191.11 1223000 193.09 46940000 194.25 1103 195.15 933100 196.12 6752 197.99 3045 198.59 20840 201.11 22250 202.13 389 203.16 166200 205.08 2510000 206.25 16750 207.14 1518000 208.6 135 209.2 58030 210.12 4085 210.71 6228 213.18 3276 214.13 4085 215.09 234900 216.1 9353 219.14 4618 219.83 5514 221.16 448900 223.12 3932000 225.78 22300 227.1 198400 227.79 11420 230.11 375 230.98 25530 233.07 660100 234.05 2148000 235.26 6218 237.89 4629 239.43 8394 243.08 76690 244.14 9863 245.03 86580 246.15 547 246.93 32670 249.09 32310 249.65 13810 250.16 1495 251.06 1452000 252.28 21170 253.1 8776 254.21 2703 257.63 673 266.95 12530 269.25 11570 271.08 48780 275.85 403 281.13 2184000 283.55 7632 285.22 2221 287.06 14810 288.87 339 297.26 4505 299.14 910500 303.16 15270 305.15 13120 305.94 1872 306.71 4268 307.39 20660 309.46 2319 313.28 7139 315.1 64110 317.19 20570 317.76 3057 320.59 5197 322.54 1770 323.12 8020 325.1 1038000 333.39 1482 340.35 5308 343.12 2499000 358.57 461 359.23 28610 361.14 18750000 END IONS BEGIN IONS SPECTRUMID=74 NAME=13,14-dihydro-15-keto-PGD2 (LMFA03010022) SMILES=[C@H]1(CCC(=O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2000 COLLISION_ENERGY=12 RTINSECONDS=4.2 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=95 56.88 3307 58.61 2357 66.94 2456 71.1 716 79.98 6834 81.15 6384 83.05 403 84.75 178 85.32 3294 86.79 805 91.26 4514 93.02 21850 95.02 634200 97.74 368 98.83 4547 107.2 13720 108.35 2114 109.14 24620 110.9 53810 111.46 3403 113.16 692300 115.23 5578 119.4 2621 121.08 223300 123.02 19370 123.61 1950 125.05 4397 126.76 1289 127.26 570 134.56 2261 135.43 950 139.16 7654 141.09 2665 145.1 305 147.05 15730 149.29 12280 149.82 407 151.28 13140 158.63 2787 163.11 1192000 170.67 7147 171.28 2312 172.69 2442 173.22 9045 175.1 22430000 179.01 29660 189.11 509200 191.19 168 193.24 19940 199.23 7295 200.44 3498 201.06 24820 202.55 9007 203.2 28220 204.36 5047 205.01 12970 205.7 5451 207.07 27040000 211.22 3101 213.25 3570 214.74 7777 215.43 3605 217.21 26140 218.02 1084 219.08 5829000 221.03 10600 225.08 320700 231.58 4285 233.32 3961 235.12 425400 237.04 64860 237.74 5329 242.62 4903 244.9 2066 261.02 5765 261.95 2701 269.95 586 271.11 465700 272.5 7959 276.15 1340 276.92 1647 279.11 27900 281.14 2903 284.52 6010 287.55 2720 289.05 17080 291.52 233 297.1 596700 306.45 213 309.23 1780 315.09 63700000 324.17 2371 329.83 1468 333.11 159100000 351.11 6447000 END IONS BEGIN IONS SPECTRUMID=75 NAME=13,14-dihydro-15-keto-PGE1 (LMFA03010145) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-17,19,23H,2-14H2,1H3,(H,24,25)/t16-,17-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2000 COLLISION_ENERGY=15 RTINSECONDS=3.88 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=66 56.74 7464 57.42 927 58.57 315 79.25 8893 81.06 6869 83.11 3083 84.96 4104 86.66 2203 90.57 1862 93.04 2335 95.42 3469 97.16 3418 108.95 2971 109.57 1373 113.09 401100 114.88 6706 123.03 72620 123.55 5984 130.77 3833 134.63 5226 135.68 2856 136.76 3774 137.34 10760 140.94 1778 145 9027 157.35 1285 164.81 10130 168.57 2267 176.49 3085 176.99 78900 177.56 9761 185.07 305100 188.45 11050 197.14 94610 203.44 481 204.82 3127 206.69 2333 209.08 894200 218.41 1458 219.05 3412 221.1 1381000 227.02 10960 227.64 2688 229.56 743 231.03 6673 234.48 3814 235.16 17260 239.18 21470 240.25 3827 245.33 16690 246.01 1957 255.55 2538 257.23 2402 259.19 1901 263.1 2628 273.78 5659 278.7 2390 279.9 11520 281.1 13200 282.98 4006 289.96 3298 309.88 2639 317.08 2377000 324.72 4532 335.1 39120000 353.11 503700 END IONS BEGIN IONS SPECTRUMID=735 NAME=13,14-DiHDPE (LMFA04000041) SMILES=C(CC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=17.43 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=55 73.1 3684.2105 120.9 2631.5789 125.0643 7894.7368 137.4 2631.5789 138.7 2631.5789 149.1231 37895 160.9818 12632 161.4 6842.1053 167.008 79474 174.9 3157.8947 179.05 7894.7368 188.988 54211 193.1006 1072100 203.3 2631.5789 205.0119 61579 206.9538 31053 207.3 4736.8421 216.8588 16316 220.9667 10000 223.087 157370 233.152 36316 234.0924 67368 245.3 3684.2105 251.0345 89474 254.92 7368.4211 257.2 2631.5789 266.675 5789.4737 270.7 2631.5789 272.8 4210.5263 273.2 2631.5789 276.8 2631.5789 278.7 5789.4737 278.975 7894.7368 281.1073 96842 290.6 3684.2105 290.92 12105 292.825 6315.7895 293.2 4210.5263 294.8619 16842 296.9375 2631.5789 299.3061 26316 300.9357 82632 312.5 3157.8947 312.9 12632 313.08 16842 316.6 4736.8421 317.2 8421.0526 320.925 110530 325.1514 50526 325.3 50526 325.4594 60526 332.9833 10000 340.9578 277370 343.1912 173160 361.083 1868900 END IONS BEGIN IONS SPECTRUMID=76 NAME=13,14-dihydro-15-keto-PGE2 (LMFA03010031) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2000 COLLISION_ENERGY=15 RTINSECONDS=3.49 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=105 57.06 11880 58.87 8396 79.43 2131 80.95 2957 83.26 7777 84.96 8343 93.03 5118 94.63 1445 103.26 3090 106.22 2862 107.19 2985 109.06 350800 109.92 2078 110.66 5681 111.31 9010 113.1 259400 115.18 5161 121.15 41440 123.15 31740 125.13 13580 126.79 3118 127.3 13720 135.26 6172 136.7 6242 137.27 70540 145.17 7081 146.9 5270 149.23 3571 150.94 8710 153.6 2728 157.39 5674 159.25 4319 161.27 8172 163.16 223700 165.13 1870 169.21 4684 172.69 6161 175.12 1499000 177.02 25730 181.14 2822 182.97 66390 183.5 2090 185.11 66640 185.77 5274 187.2 4720 187.85 1737 188.39 7541 189.13 61690 191.12 73700 192.45 10880 193.13 174 195.12 233100 196.63 1487 197.14 51430 202.22 5028 203.98 86480 205.99 195000 207.03 948100 209.04 181400 214.51 588 215.33 3463 215.88 4338 216.51 3344 217.17 62290 218 17240 219.17 302700 221.09 42380 225.19 14520 229.38 23370 231.25 22910 233.2 37010 235.12 985600 238.51 2915 239.03 44940 242.74 1827 243.37 1215 246.58 4018 247.82 4288 250.87 3202 251.44 5395 253.24 1453 254.89 2137 258.8 795 260.81 1500 261.71 12780 263.07 48460 263.75 9584 265.23 2341 271.15 389900 273.4 1469 274.99 7097 276.02 9741 277.92 2366 285.05 1269 289.14 196200 297.23 135300 299.09 3052 303.34 1286 306.49 1026 315.1 2602000 318.31 2883 331.5 1456 333.1 36440000 350.54 17400 351.17 123100 END IONS BEGIN IONS SPECTRUMID=77 NAME=13,14-dihydro-15-keto-PGF2alpha (LMFA03010027) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2000 COLLISION_ENERGY=18 RTINSECONDS=3.51 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=126 56.82 44540 57.42 7415 58.98 21390 66.96 361 70.83 23290 81.26 11400 83 80170 85.12 17100 91.38 356 92.63 2134 93.26 10380 94.93 22440 95.46 1692 97.04 72530 97.54 1515 99.12 18810 101.12 18120 105.13 53830 107.01 20560 109 132400 110.68 1855 111.2 20340 111.86 2647 113.09 1230000 114.69 4244 115.4 512 118.5 935 119.32 18030 121.07 45460 122.27 6875 123.17 159100 124.75 10440 125.38 11490 127.04 39770 127.62 5094 129.15 10910 130.7 3096 132.52 2434 133.08 4544 135.12 178800 136.63 4393 138.65 5042 139.25 59260 142.96 8232 144.93 19560 147.15 77610 149.09 13880 151.03 151200 157.12 13920 159.17 105100 160.18 3309 161.11 807 161.96 8084 163.02 140800 165.1 546000 167.43 16490 169.26 6473 171.29 2457 173.18 36280 175.14 25060 177.11 442600 180.28 7864 181.08 25300 183.13 1670000 185.08 21730 186.29 9722 189.05 26230 191.09 1046000 193.04 54620 194.99 1420000 196.61 8905 197.25 1519 199.16 7418 201.32 21660 202.03 2692 203.13 105400 204.59 1563 206.03 13080 207.03 22290 209.06 795100 215.58 891 217.11 104000 219.14 130800 221.09 213700 222.12 6386 223.1 880600 225.95 10320 226.78 20170 227.66 16880 232.66 6305 234.65 5621 235.16 174000 237.49 16630 241.06 3387 242.81 3920 247.49 3667 251.13 60220 261.21 16030 264.03 25180 273.07 169000 275.5 2685 276.75 8730 279.38 3593 280.79 7194 281.36 4390 282.65 5620 283.52 6211 284.94 12790 286.66 3300 289.42 5741 291.15 2607000 298.99 77760 299.5 16360 306.91 10240 307.65 1974 309.02 263700 309.54 14000 312.41 1509 314.92 16090 315.71 7531 317.08 907300 325.59 4016 332.59 9101 335.11 935900 350.67 4085 353.13 39400000 END IONS BEGIN IONS SPECTRUMID=78 NAME=13,14-dihydro-15-keto-tetranor Prostaglandin D2 (LMFA03010245) SMILES=[C@H]1(CCC(=O)CCCCC)C(=O)C[C@H](O)[C@@H]1CCC(=O)O FORMULA=C16H26O5 INCHI=InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-13,15,19H,2-10H2,1H3,(H,20,21)/t12-,13-,15+/m1/s1 ADDUCT=[M-H]- PEPMASS=297.2000 COLLISION_ENERGY=22 RTINSECONDS=1.69 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=112 51.2 432 52.08 6319 56.07 1682 57.01 867100 57.91 6337 59 3173000 60.83 951 65 10130 66.73 1354 67.27 4763 69.06 16880 71.01 1854000 78.97 31610 79.79 29870 81 978200 82.99 34330 85.04 256600 91.05 288500 93 608200 94.98 118900 95.89 281 97 223400 99.03 75680 103.04 2560 106.06 496600 107.05 222800 109.02 16400000 110.25 43460 111 268300 113.07 13450000 115.18 51900 118.44 10990 119.13 72100 121.06 16030000 122.57 6877 123.18 36460 124.18 93140 125.13 108800 129.09 2422000 131.02 2807 132.2 635 133.13 13690 135.08 709200 136.03 880800 137.09 1092000 139.1 385000 141.09 741500 143 25680 144.01 552 144.93 21110 146.08 16090 146.99 181300 147.89 377700 148.94 241000 149.97 536200 151.15 88010 153.03 2244000 157.54 4723 158.22 5951 159.05 5815 160.2 7756 160.9 42880 161.94 240700 163.02 423800 164.07 1553000 165.1 389100 166.42 3315 171.06 27530 174.98 12340 175.96 43620 177.05 51790 178.12 163700 179.03 115300 180.26 1078 181 74480 185.75 7206 186.68 3531 189.07 244400 190.02 229100 191.16 122100 191.99 405800 197.9 3870 199.03 36600 201.07 281900 202.51 4079 203.31 10050 204.14 59690 205.02 191 205.97 790800 207.07 5586000 215 4193 215.88 1554 217.12 949600 219.09 1905000 222.08 26420 224.86 8878 228.22 2964 231.02 353 232.12 390 233.24 39420 234.01 2683 235.1 1687000 238.47 4287 241.02 27690 243.05 165100 245.27 325 246.08 2885 253.08 28670 256.49 3513 259.15 934 261.05 7103000 279.05 4486000 END IONS BEGIN IONS SPECTRUMID=79 NAME=13,14-dihydro-15-keto-tetranor Prostaglandin E2 (LMFA03010246) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCC(=O)O FORMULA=C16H26O5 INCHI=InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-14,18H,2-10H2,1H3,(H,20,21)/t12-,13-,14-/m1/s1 ADDUCT=[M-H]- PEPMASS=297.2000 COLLISION_ENERGY=18 RTINSECONDS=1.97 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=93 53.26 2020 55.07 419 55.92 788 56.99 1018000 58.97 1286000 61.35 2325 65.09 26800 66.7 1698 67.24 37070 69.25 7512 71.02 323800 75.22 375 76.62 4658 79.92 326800 80.97 3053000 82.82 14010 83.38 2868 84.98 189500 88.8 1352 91 29030 92.96 863100 94.19 3002 95.1 15960 97.02 129200 98.14 4216 98.94 50680 103.13 14680 105.7 23280 107.03 1213000 109.03 98830000 110.23 12230 111.08 40010 113.09 57620000 114.97 29250 119.12 20660 121.08 12290000 122.86 13190 123.99 34580 125.16 539800 127.04 83400 127.55 1427 128.51 2547 133.09 747 134.98 212800 136.19 3968 137.09 138500 138.63 17880 139.13 203400 141.2 8444 142.63 13880 147.02 18160 150.88 31100 153.03 6151000 160.99 40390 161.62 1374 162.94 22520 163.92 190400 165.03 1753000 168.04 710 170.15 3027 170.98 165300 173.74 10460 177.08 104900 178.67 86 179.2 7519 181.09 56720 182.9 2758 189.04 13150 191.52 1471 193.16 59940 193.84 786 199.28 13390 200.73 7450 203.29 2079 206.11 167100 207.09 126500 213.56 6778 217.09 29420000 219.09 77830 219.63 5660 220.63 1012 227.73 554 231.41 6566 232.76 110 233.41 5737 235.13 1285000 237.44 2869 246.74 2744 256.56 3861 260.97 249700 266.75 1525 271.73 4312 279.02 11510000 END IONS BEGIN IONS SPECTRUMID=104 NAME=17-HETE (LMFA03060091) SMILES=C(/C/C=C\C/C=C\CC(O)CCC)=C/C/C=C\CCCC(=O)O FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=319.2000 COLLISION_ENERGY=18 RTINSECONDS=8.61 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=122 54.64 414 55.29 6533 56.97 49880 58.95 245700 65.23 906 67.21 27020 69.03 3658 71.03 187900 72.59 2313 78.78 1250 80.98 62840 82.99 74760 85.01 560100 87 4678 91.05 18210 93 63920 94.65 4883 95.23 2329 97 38550 99.84 6694 101.07 6560 103.04 2631 103.76 4069 105.08 43080 106.4 1702 107.08 90810 109.07 35100 110.99 61720 111.77 5881 112.86 11250 113.62 4950 115.13 4503 117.08 35940 119.17 6542 121.14 109900 123.22 58610 125.39 8622 127.01 23140 129.31 8321 131.61 6563 132.33 9825 133.17 38790 135.18 123000 137.09 5315 138.71 6188 140.14 5008 141.53 343 142.41 1208 144.95 11570 145.48 1030 147.03 52080 147.88 1261 149.14 715300 150.8 4981 151.37 24890 152 1072 152.97 2683 154.12 2400 156.92 1679 159.03 14640 161.09 87030 163.11 165300 165 2920 165.99 5445 166.93 17420 167.63 1069 169.18 52240 173.03 5249 174.22 1775 175.02 165600 177.11 222100 180.81 4537 181.5 3321 182.71 8140 183.36 16780 184.02 1522 185.98 664 186.85 8956 187.37 1950 188.21 1045 189 8113 190.91 16060 191.83 6314 192.96 46120 193.49 7416 198.74 19750 199.37 2792 201.35 17310 203.14 2379000 207.15 6748 207.68 4334 209.1 42600 211.08 56910 214.58 12330 217.03 24500 221.06 42460 223.12 89460 226.67 3515 227.31 8499 229.12 184100 231.1 138800 233.09 1529 240.79 9311 241.4 9129 245.13 112600 247.11 3234000 249.13 108900 257.16 1540000 263.09 2791 265.2 7666 267.61 2044 269.05 3032 273.2 100300 275.18 229600 276.64 6405 281.23 9859 283.14 201400 299.55 2684 301.13 3413000 316.99 90340 317.55 4170 319.11 3629000 END IONS BEGIN IONS SPECTRUMID=80 NAME=(+/-)-13-HDoHE (LMFA04000029) SMILES=C(CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2000 COLLISION_ENERGY=15 RTINSECONDS=9.53 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=165 54.86 2783 56.71 4392 57.42 2488 58.52 7761 59.06 66900 64.94 4646 66.65 7543 67.31 53090 68.97 55530 70.93 23080 71.46 1588 77.36 1555 79.35 2688 79.89 10740 81 68510 83 140900 84.93 1404 86.61 8016 91.08 46120 92.98 147100 93.5 13960 95.03 256300 95.62 14030 96.9 14680 99.2 13900 101.1 3958 102.85 5478 104.58 1268 105.1 61140 106.55 29700 107.2 149600 109.03 93860 111.18 13420 114.97 19290 117.03 32260 119.15 168600 121.12 3512000 122.13 3267 123.03 155600 127.2 13650 128.28 3524 128.94 9840 131.14 149800 133.09 320200 134.28 3313 135.13 283400 136.83 3789 139.14 11170 141.17 19430 143.11 78280 144.55 2667 145.35 40180 147.17 174300 148.26 4441 149.17 1535000 150.39 84430 151.29 46060 151.98 2998 153.04 26190 153.58 4103 156.12 5459 157.86 25290 159.12 568500 161.11 212900 163.15 240200 165.11 379000 167.15 73030 168.83 22560 169.5 7262 171.38 4505 171.99 11730 172.93 85130 173.46 17420 175.1 470200 175.91 5317 177.09 1418000 178.06 2509 179.01 39640 179.66 17330 180.99 20990 183.98 31580 184.67 14990 185.27 26490 185.89 3843 186.41 4924 187.14 117400 188.33 4958 189.1 402800 190.22 1058 191.1 288500 191.91 8690 193.09 11010000 194.57 28760 195.33 22090 198.06 20560 199.93 3780 201.14 62190 203.07 618500 204.28 2081 205.55 5462 206.26 4034 207.08 24140 208.71 7430 211.06 5678 211.78 1501 212.46 9314 213.2 62610 215.07 6315 217.12 13950 217.92 8735 219.05 20960 221.14 2287000 222.27 180000 223.21 18670 224.79 15490 226.02 2355 227.17 1002000 228.47 2720 229.05 18100 229.61 8053 230.2 3215 234.61 9984 237.11 44970 240.08 11390 240.86 5476 241.45 15230 243.08 65600 244.33 10540 245.18 60720 247.02 56530 247.61 6535 249.01 42750 249.53 3462 253.01 11690 253.55 2650 255 9093 255.7 3513 257.49 586 258.26 10300 260.36 1078 267.24 3732 268.58 5425 269.31 6172 271.05 39230 271.58 3252 274.85 34410 279.7 865 281.14 6355000 284.93 13340 285.86 16870 287.28 37960 294.67 4907 295.17 10520 297.15 8015 299.13 790400 300.7 2015 301.55 2447 306.8 34580 307.37 22270 311.35 13570 313.47 12580 315.14 50890 325.12 1631000 341.04 20570 343.12 2425000 END IONS BEGIN IONS SPECTRUMID=82 NAME=14(15)-EpETE (LMFA03000003) SMILES=C(CCC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,12-3-,13-10- ADDUCT=[M-H]- PEPMASS=317.2000 COLLISION_ENERGY=15 RTINSECONDS=9.63 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=141 57 41870 58.92 135600 64.49 1685 65.08 2258 66.94 22810 68.92 56960 70.92 37370 72.87 5151 74.56 1617 77.3 1799 79.74 7810 80.97 66070 83.16 104100 84.84 12320 90.82 1844 93.02 142900 93.92 5185 94.9 92970 96.97 120100 99.15 1393 101.31 10440 102.95 5993 103.76 529 105.08 33260 106.01 4044 107.08 218000 108.03 9598 109.08 210000 111.04 431300 113 57450 113.95 2615 114.91 2675 115.43 901 117.09 28280 119.1 69070 121.1 761400 123.05 89780 125.08 191500 126.31 11080 127.26 40190 127.93 3484 130.5 996 131.15 20630 133.05 26300 133.96 4127 135.04 199400 136.27 5423 136.91 78890 137.57 3709 139.05 28330 139.83 2004 141.11 11840 142.29 2942 143.07 49770 145.7 3142 147.09 296600 149.07 242000 151.16 50650 152.09 8238 153.12 17150 154.73 1827 155.29 5085 157.19 22340 158.24 453 159.09 44600 160.34 1875 161.11 137000 163.06 624700 164.71 3807 165.99 4206 166.94 57920 167.54 373 170.06 1146 171.97 3791 175.05 1168000 176.93 127900 177.45 16230 178 4768 179 115500 180.61 9811 181.14 50000 182.05 5520 183.48 7725 185.08 51780 187.03 57180 189 165300 189.98 3064 191.13 203400 194.92 23250 196.69 1040 197.22 4267 198.12 631 201.11 529400 201.97 5461 203.13 330300 204 8851 205.03 218400 207.06 2906000 208.32 4411 208.93 1582 210.8 2425 211.73 3189 212.49 95 217.03 79270 219.11 965800 220.16 22490 220.98 290500 223.32 2494 227.01 8790 229.11 64860 229.79 4353 230.68 5009 231.22 6287 235.08 56420 236.1 6043 237.17 1249 239.52 1532 242.01 4026 243.6 757 244.39 2017 245 14880 245.6 2919 247.01 159900 248.04 1085000 255.12 1454000 260.75 3797 261.38 1489 262.86 2195 263.36 1000 267.01 1254 269.1 3504 271.13 18620 273.1 344500 280.93 46690 283.68 2573 287.02 2568 289.03 57200 299.01 854600 304.96 278 315.05 23950 317.07 2593000 END IONS BEGIN IONS SPECTRUMID=83 NAME=(+/-)14,15-EpETrE (LMFA03080005) SMILES=C(/C=C\C/C=C\CCCC(=O)O)/C=C\CC1OC1CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10- ADDUCT=[M-H]- PEPMASS=319.2000 COLLISION_ENERGY=18 RTINSECONDS=10.57 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=139 53.08 2290 54.88 2282 56.52 463 57.09 92250 57.84 4463 58.97 345800 60.72 993 62.67 2252 63.39 1557 64.85 10940 66.93 39960 68.91 10410 69.43 367 71.05 63620 73.1 2198 77.42 752 79.54 5975 80.1 1093 80.88 34010 81.5 6882 83.1 115900 84.91 14660 85.45 2371 87 6108 91.05 26290 92.98 98990 95.06 23420 97 108200 99.09 521200 101 8723 102.96 602 103.8 8559 105.04 44140 106.12 1000 107.13 160100 108.67 13190 109.2 61640 110.59 2264 111.14 17640 113.06 1951000 115.13 18690 117.09 95800 118.07 2672 119.13 42360 121.09 622200 123.19 37800 124.92 37330 125.5 17220 127.15 124300 128.46 923 129.04 130400 130.14 9848 131.15 29070 133.11 103400 135.11 79370 136.01 1325 137.07 53350 139.14 505900 141.08 26560 143.1 16070 143.97 3625 145.2 7522 146.04 3889 147.05 149200 149.13 228000 151.07 49550 152.31 7500 153.19 52150 157.42 8321 158.15 2865 159.06 14330 161.14 149500 162.31 3740 163.08 271700 165.02 41940 165.75 6706 167.03 76380 168.86 2333 169.47 1787 170.07 663 171.03 15880 173.18 32690 175.04 1384000 177.08 232600 179.1 75320 179.74 245 181.07 432 182.99 45590 185.05 12390 187.45 1246 189.11 164900 191.01 104200 193.04 67960 194.96 20160 195.65 679 197.77 4440 198.87 7601 199.49 1995 201.08 92180 203.14 763300 205.03 162600 207.09 175500 208.8 1094 211.31 2698 212.08 1308 216.99 18640 219.13 571700 221.09 240100 223.19 58530 225.19 2757 225.99 2046 227.13 6214 229.04 92550 231.06 1920 232.59 4327 238.46 3278 241.13 24440 245.01 17890 247.27 4171 248.22 15090 249.42 1413 252.62 2142 257.16 1804000 260.33 1753 265.08 13940 265.65 1953 268.49 1915 271.29 1217 273.21 53150 275.14 213700 283.13 86740 284.96 1661 289.24 472 291.08 44680 301.1 955700 302.11 2197 302.75 1720 317.14 43480 319.1 1062000 END IONS BEGIN IONS SPECTRUMID=84 NAME=14,15-DiHETE (LMFA03060077) SMILES=C(CCC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,12-3-,13-10- ADDUCT=[M-H]- PEPMASS=335.2000 COLLISION_ENERGY=18 RTINSECONDS=6.2 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=90 56.87 3876 57.68 18770 58.39 17990 62.8 2772 65.05 4782 69.05 451 71.03 11500 73.04 78720 80.22 9378 80.97 13400 83.04 43870 83.8 17960 84.97 6017 89.42 5130 92.97 11160 97.4 9964 99.03 18390 105.15 7140 107.12 26630 108.16 3086 109.13 93230 111.37 12410 112.94 17750 117.3 6383 118.95 2327 121.58 30160 125.17 5392 126.75 33380 127.41 38330 129.05 10430 133.08 13170 135.3 1546 137.13 1048 139.07 52620 140.65 11940 143.28 2617 144.62 2776 147.13 23160 149.26 10290 150.69 9403 151.25 5203 153.17 1736 159.05 4539 161.28 5605 162.03 6742 163.22 228000 165.37 2431 170.81 2425 173.01 11420 182.95 6674 188.97 60760 189.54 14060 191.16 14860 193.03 37450 198.65 2595 200.27 2883 201.08 21520 203.17 55990 207.11 1731000 212.74 3489 218.95 70140 219.52 38940 223.56 3522 227.53 881 228.48 7682 230.45 6743 235.42 5446 237 15100 237.55 9460 245.27 10250 246.89 28840 248.28 106200 255.12 57310 262.94 4826 271.48 6343 272.94 4018 273.47 55720 278.74 3139 280.11 4681 284.17 6893 288.96 5654 296.74 4150 298.77 4182 299.34 10250 305.15 6007 309.12 6413 314.58 35680 316.67 44170 317.2 129900 335.08 957400 END IONS BEGIN IONS SPECTRUMID=105 NAME=(+/-)-18-HEPE (LMFA03070033) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+ ADDUCT=[M-H]- PEPMASS=317.2000 COLLISION_ENERGY=18 RTINSECONDS=7.96 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=128 54.69 1045 55.19 7769 57.06 57950 59.01 1149 63.22 283 65.17 11860 66.55 4098 67.14 66890 69.06 9279 71.02 539100 72.06 830 77.02 7700 81.09 82480 82.97 53420 84.9 11010 90.61 9020 91.2 27480 93.1 127800 95.1 96790 96.99 223600 98.96 7882 105.05 121800 107.02 305400 108.64 6569 109.21 61340 110.92 44070 111.78 4158 112.77 10190 114.87 22920 115.43 2009 116.91 73770 119.05 134200 120.07 1195 121.14 223700 123.1 74560 125.05 18800 127.09 20240 129.24 9726 130.62 2062 132.13 2781 133.09 352300 134.15 2034 135.13 192500 136.2 3532 137.07 29290 142.53 759 143.15 38660 143.72 2744 144.97 26770 145.93 3152 147.07 254300 149.1 354300 153.16 24230 154.99 6791 155.86 339 157.24 9129 158.12 14690 159.11 120100 161.07 779400 162.17 3583 163.01 203100 164.15 1668 164.7 25320 165.38 15300 167.11 29380 171.97 980 172.6 4074 173.17 51000 175.18 15430 176.9 63160 177.52 8852 178.48 2133 179.1 6215 180.58 8068 181.08 119700 182.86 4026 183.82 5664 185.19 27000 186.29 441 187.04 116200 188.6 4092 189.12 86050 190.22 5103 197.37 591 199.36 19590 201.06 570000 202.97 27090 205.07 35550 207.11 34590 211.01 2431 215.13 1682000 218.99 1353 221 57660 221.61 610 223.28 5272 225.16 9988 227.12 15240 231.41 5046 237.24 12400 238.77 10980 239.35 2508 240.98 48600 241.53 1250 243.09 32680 243.68 847 245.07 116500 245.98 1781 246.97 2402 252.61 5564 255.13 1988000 257.49 4568 259.05 626100 261.15 132700 266.73 5347 271.12 1601 273.11 429300 275.07 481 277.21 7154 278.87 9734 279.44 517 281.12 48560 282.81 3973 289.36 3381 299.11 718600 300.92 6252 302.22 916 315.14 21720 317.1 741400 END IONS BEGIN IONS SPECTRUMID=85 NAME=(+/-)14,15-DiHETrE (LMFA03050010) SMILES=C(/C=C\C/C=C\CCCC(=O)O)/C=C\CC(O)C(O)CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10- ADDUCT=[M-H]- PEPMASS=337.2000 COLLISION_ENERGY=18 RTINSECONDS=7.13 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=136 55.19 4161 56.99 18020 57.94 87040 59.04 266400 65.13 1978 66.66 1549 67.25 19260 69.09 21520 70.94 55580 71.67 2448 72.5 3896 73.03 58080 79.25 3163 80.16 6945 80.68 5439 81.22 26700 83.11 123600 83.86 3406 85.11 34750 87.07 16550 93.14 1102 95.08 29240 97.09 140200 99.07 1376000 101.07 152300 107.1 58750 109.14 262300 111.17 52870 113.08 510600 115.27 6129 117.11 31030 118.59 1815 119.1 15190 121.1 286200 121.69 4720 123.01 42030 124.09 1259 124.97 12600 127.11 460600 127.9 4548 129.14 4961000 130.8 3461 132.65 2007 133.2 10380 135.26 114300 136.78 10400 137.31 27210 139.18 59120 143.23 366800 147.09 35790 149 99350 149.54 22250 151.02 46040 151.58 4903 152.35 4773 153.2 49270 154.09 5846 155.14 33900 157.12 25240 158.27 679 159.19 25420 161 82580 161.53 4311 163.15 2229000 164.93 17560 165.49 7297 167.05 2935 167.69 6962 171.22 4376 173.41 3145 175.12 839800 177.05 131200 181.19 92510 183.01 51410 183.57 3349 188.24 1701 189.14 400200 190.74 14020 191.31 128600 193.12 104700 195.17 33710 196.96 451 198.62 2229 199.2 5448 201.03 27300 201.73 7163 203.22 226900 205.02 234300 207.11 19120000 209.19 221300 215.15 11200 216.57 9302 217.1 9917 219.12 1174000 220.44 4568 221.08 37510 223.15 25790 228.67 176 229.3 16580 235.01 6528 235.55 8554 237.11 1169000 239.58 3387 242.55 106 245.58 5000 248 9611 251.31 1889 253.45 5969 255.49 615 257.15 1334000 261.66 3017 263.1 18580 265.07 8272 266.59 11340 267.36 4503 268.51 4485 269.19 6988 273.08 1489 275.23 251300 276.49 493 279.12 343 281.41 2007 283.13 43310 291.1 158900 293.18 32980 293.9 7030 294.7 3238 301.14 1374000 315.21 6677 317.37 20310 319.17 2270000 331.26 1927 332.86 757 334.65 6054 335.16 130600 337.16 11440000 END IONS BEGIN IONS SPECTRUMID=86 NAME=(+/-)-14-HDoHE (LMFA04000030) SMILES=C(CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2000 COLLISION_ENERGY=15 RTINSECONDS=9.64 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=160 55 7655 57.03 34280 58.98 57650 64.55 2245 65.3 922 67 30650 68.99 19380 69.54 807 70.71 1427 71.23 27700 79.16 2073 80.01 11540 81.1 20170 82.99 9890 85.17 13730 86.13 2020 87.25 8586 89.23 1539 90.97 29280 93.04 308200 94.94 74010 95.52 10040 96.94 3973 97.54 2071 99.14 1457 100.73 2722 105.16 45650 105.85 2535 107.07 1117000 109.09 556300 112.18 6135 114.88 842 115.44 4348 117.1 35970 119.17 145800 119.97 2182 120.52 12100 121.22 196300 122.61 2054 123.41 28380 124.99 5406 127.89 4207 129.97 3917 130.56 1655 131.17 33820 133.15 377300 133.98 9897 134.51 7619 135.08 225400 137.11 385200 139.34 13720 140.69 6299 141.25 6813 143.14 29800 145.01 59920 145.52 467 146.7 4850 147.26 113500 149.03 240300 151.05 234700 151.96 13860 153.08 117800 153.68 7933 155.92 1426 157.32 5868 157.88 4985 159.02 20660 160.2 2066 161.11 3666000 162.31 7079 163.21 189400 164.17 450 165.05 24390 167.39 28740 168.55 18880 169.1 4330 169.85 3871 171.09 47840 173.09 117000 173.66 15010 175.04 82000 175.62 10650 177.18 127700 178.74 23380 179.3 40560 181.18 31340 182.79 4990 183.9 27060 185.04 12660 185.56 2831 186.83 42030 187.39 4671 189.13 764200 190.13 1139 191.13 179400 196.95 3254 198.03 13010 200.69 2315 201.24 29110 202.83 32860 203.49 16930 205.09 2071000 206.41 137800 207.25 59950 208.81 1460 210.86 3825 211.81 7156 212.49 3642 213.02 27610 214.99 84360 215.53 4640 216.25 16650 221.28 15920 223.21 5484 225.11 16890 225.86 2307 227.09 484600 229.24 25680 230.43 8604 230.99 12640 231.57 6081 233.06 540500 234.09 1390000 239.47 4133 240.57 3111 241.22 47710 243.53 10560 244.64 1278 245.16 1086 247.04 39740 249.44 4405 251.07 24320 251.72 5692 252.7 8936 253.21 37470 256.06 9042 264.11 3725 268.99 24900 271.02 20990 271.58 1230 272.72 3375 273.24 10790 277.02 11700 279.67 3148 281.13 3152000 296.17 1974 299.14 598700 301.06 3860 302.52 10610 305.04 4736 307.11 31980 308.36 3828 309.18 13210 310.55 4520 314.72 2247 315.26 10070 325.12 867400 340.75 4056 341.34 2817 343.13 2851000 END IONS BEGIN IONS SPECTRUMID=87 NAME=15-deoxy-delta-12,14-PGJ2 (LMFA03010021) SMILES=C1(=C/C=C/CCCCC)\C(=O)C=C[C@@H]\1C/C=C\CCCC(=O)O FORMULA=C20H28O3 INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=315.2000 COLLISION_ENERGY=15 RTINSECONDS=8.15 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=135 54.54 2755 56.07 580 56.59 869 57.09 11140 58.55 6454 59.11 23950 65.21 23290 67.06 18480 70.8 3650 77.03 9423 79.87 12910 80.96 39120 81.51 2026 83 25630 84.62 11270 85.35 12650 89.15 1245 90.96 7195 93 15700 94.15 5669 95.01 154200 96.9 38000 105.47 20380 106.21 51660 106.96 29340 108.22 6221 109.09 131100 110.95 4914 114.83 4570 118.1 2242 118.98 67240 119.52 5198 120.18 14960 120.99 29010 122.12 1438 123.11 64790 124.72 2338 126.81 13960 127.37 4026 128.85 3022 130.21 2433 132.29 2032 133.48 12380 134.09 1962 134.95 22460 138.15 1971 142.05 2967 144.13 7052 145.09 46190 146.28 1490 147.13 21930 149.25 33810 151.11 6266 158.08 599000 159.02 11640 160.07 189300 161.11 66440 162.25 8190 163.09 67110 167.4 6056 171.08 51800 171.98 26940 172.87 93530 173.52 3830 174.1 16150 174.86 72360 177.09 35990 180.02 3724 180.68 5579 182.38 1614 185 52110 185.88 58640 186.53 39200 187.93 33600 188.45 19200 189.01 187600 189.88 31170 191.09 4601 192.62 5363 193.17 23410 196.64 3864 199.1 18270 200 47770 200.94 14120 201.97 28430 203.07 1370000 204.12 7920 205.16 15740 206.33 2249 209.05 10640 212.16 2864 213.25 81770 214.06 14280 215.11 114300 216.41 3793 217.05 383600 218.54 6995 219.28 9857 221.11 12900 225.96 8642 227.9 26040 229.08 160200 230.28 37980 237.06 9043 238.79 363 239.73 5909 240.4 8390 241.13 30600 241.96 10690 243.04 247100 244.26 472 244.92 15320 245.45 4888 249.19 2103 252.42 5263 253.07 79620 253.63 21830 255.67 12490 256.43 9165 257.27 2199 259 374 259.59 442 260.1 2918 264.83 100 269.14 94530 271.09 10770000 274.28 6072 276.69 1142 279.24 16490 280.86 382 282.44 663 297.09 306300 299.15 9082 312.92 18730 315.07 135900 END IONS BEGIN IONS SPECTRUMID=88 NAME=15-epi-15-E2t-IsoP (LMFA03110125) SMILES=C(CCC/C=C\C[C@@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CCCCC)(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2000 COLLISION_ENERGY=12 RTINSECONDS=2.57 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=92 57.14 2302 58.75 4147 67.2 11510 79.97 3236 83.07 2278 84.79 3090 85.32 4152 87.3 1771 93.46 3938 94.76 19160 95.32 22280 97.04 16250 99.01 4885 103.13 3717 106.82 15620 107.45 2526 109.13 104600 113.05 16180 121.09 18190 123.27 16920 125 4038 127.23 8934 128.77 5953 129.47 977 132.65 4938 133.27 11480 135.18 26410 144.8 2670 146.54 1139 156.89 2827 157.59 10350 160.27 2563 160.77 12520 161.48 3894 163.02 32600 163.65 5408 167.4 1548 171.75 34400 172.67 16370 173.86 62670 174.95 301200 175.53 26440 180.93 5737 182.93 31030 184.84 12140 185.69 8436 186.69 11040 187.3 6465 187.99 1937 189.11 3121000 190.95 12930 195.1 84350 197.13 5192 198.89 5170 204.19 1382 206.1 52430 207.08 207600 208.82 21270 209.47 28320 214.85 9024 216.71 1693 217.23 126700 217.92 675 219.14 63490 220.99 16810 225.12 3366 228.74 3013 229.36 515 230.24 2817 231.02 18090 233.12 1970000 235.12 174100 236.94 1244 241.23 9557 252.99 40610 258.67 552 260.71 5134 271.13 11120000 273.25 1272 274.77 3689 278.09 3373 279.36 3927 283.21 2909 284.59 965 289.19 244400 291.4 13590 296.93 30390 297.48 8978 315.11 13870000 327.35 1722 333.11 11910000 351.1 3388000 END IONS BEGIN IONS SPECTRUMID=89 NAME=15-HEDE (LMFA03000036) SMILES=C(CCCCCCCCC/C=C\C=C\C(O)CCCCC)(=O)O FORMULA=C20H36O3 INCHI=InChI=1S/C20H36O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17,19,21H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+ ADDUCT=[M-H]- PEPMASS=323.2000 COLLISION_ENERGY=18 RTINSECONDS=10.95 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=77 55.19 455 56.86 15550 58.88 17620 63.12 5926 73.2 855 74.74 4627 76.64 1343 78.66 2978 79.76 1256 81.22 1409 83 14420 84.93 3950 87.02 508 90.55 921 97.06 28790 97.56 2551 99.15 20610 100.12 1052 109.06 1550 111 7098 113.02 324400 114.8 5871 121.16 584 122.95 479 123.46 4915 125.04 2146 139.33 783 140.18 11250 142.49 1484 147.22 5634 149.79 1692 154.5 2428 156.73 2187 157.26 1003 161.68 8852 162.5 18120 163.59 4146 177.29 502 180.94 2461 181.95 490 184.96 3538 187.09 10700 196.95 3608 200.55 8969 203 9794 205.08 27440 207.09 453000 208.64 17990 209.19 122300 219.71 10200 223.12 7735000 225.03 3219 232.33 1376 234.23 1964 234.89 22740 236.82 6883 242.51 484 246.75 3557 249.24 1653 252.28 5373 252.81 292 253.58 2983 261.24 69730 265.1 4137 277.07 2801 279.18 204600 281.19 2839 287.07 37490 287.74 880 289.12 12070 294.94 7189 295.44 1787 305.13 9930000 308.39 262 312.81 1764 321.09 105200 323.14 32020000 END IONS BEGIN IONS SPECTRUMID=90 NAME=(+/-)-15-HEPE (LMFA03070032) SMILES=C(CCC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2000 COLLISION_ENERGY=18 RTINSECONDS=8.34 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=122 55.17 3028 57.08 9384 64.85 5681 65.36 1018 66.91 31880 67.42 6952 68.92 44140 70.89 15080 78.93 3465 79.8 1376 80.4 830 80.98 9051 82.58 418 83.09 52250 84.28 3196 84.98 5414 86.84 4219 87.38 3477 90.94 21490 92.61 6851 93.12 108900 95.11 73800 96.95 153000 103.81 1611 104.93 36200 106.09 2569 107.08 216900 108.33 22430 109.08 49650 111.03 266400 112.8 12300 114.94 1655 115.51 818 116.5 1217 117.02 18150 119.14 65360 121.06 788300 123.08 34010 124.08 520 125.1 23970 126.14 365 126.78 1575 130.54 4289 131.06 21460 133.08 114600 134.08 2886 135.06 59650 137.09 32350 138.2 1364 143.05 44640 143.93 4314 146.1 3853 147.08 359200 149.13 211100 151.04 22380 152.36 17960 153.11 2702 155.41 5754 156.89 12610 158.25 7065 159.1 44930 159.91 1901 161.07 85100 163.08 241000 167.05 31030 167.88 3064 171.44 4257 172.91 45130 173.48 5349 175.09 1290000 176.94 98010 178.75 5313 179.4 551 181.34 8303 182.64 1172 183.27 14310 185 27030 185.62 21 187.07 22560 189.08 14500 189.98 1600 191.1 13840 193.04 36650 195.21 7395 196.75 1775 197.92 2223 198.93 5263 201.09 546200 203.15 288000 205.16 57150 208.93 15510 210.52 6944 216.49 836 219.11 840100 220.15 41240 221.09 169000 223.4 1555 224.87 3671 225.5 191 227.31 12180 229.04 31550 237.41 2146 239.32 6879 243.26 3708 245.12 96 247.13 414700 248.14 271900 251.3 1853 255.14 1610000 257.49 373 259.24 1865 260.83 11560 270.71 179 271.21 6983 273.05 82780 275.27 1452 281.03 36830 289.28 1324 299.08 566600 300.89 5459 314.99 10900 317.06 638100 END IONS BEGIN IONS SPECTRUMID=91 NAME=15-HETE (LMFA03060087) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2000 COLLISION_ENERGY=18 RTINSECONDS=9.31 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=125 55.03 5496 56.83 42420 57.88 1017 58.97 134000 65.01 11920 67.09 46530 68.85 17930 71.1 29080 73.5 1094 81.18 31480 82.92 46140 84.79 25250 86.65 242 91.11 19220 93.05 108400 94.61 674 95.12 10190 97.1 55820 98.99 298700 100.8 1913 102.93 5253 103.78 12510 105.04 36980 107.05 205400 108.84 19380 109.43 11900 109.99 5006 110.88 3861 111.68 12460 113.1 1419000 115.16 10510 117.03 127900 119.16 53110 121.1 1126000 123.03 68330 125.4 896 126.34 6755 127.08 25240 129.07 8390 130.26 1686 131.12 19110 132.65 2163 133.21 116500 134.95 75280 137.06 47490 139.13 207600 141.09 22840 142.57 2872 143.09 19430 144.16 5513 145.1 15950 147.13 203200 149.06 233400 151.07 130000 151.64 13390 152.36 1651 153.19 24280 157.53 4417 158.39 1213 159.12 19960 161.06 52690 163.14 214900 164.75 8148 165.26 103100 167.08 98070 167.63 4700 169.06 16530 170.23 2736 172.95 27210 175.06 3075000 177.11 150600 178.77 11800 179.34 11280 181.16 50530 183.09 101000 185.45 10540 186.26 4389 186.94 6186 189.1 30670 189.65 3846 191.15 104600 193.03 115400 194.57 5953 197.37 3688 198.21 2352 199.37 1273 201.04 129600 201.77 471 203.11 1001000 205.11 166100 206.94 6919 214.44 3724 217.4 5150 219.07 1314000 221.08 177000 223.09 73570 227.16 6700 229.06 66040 230.87 16200 231.59 355 241.22 14800 245.12 62290 246.06 1510 247.13 17600 249.14 2626 251.47 1941 252.58 3797 257.17 3258000 259.49 4305 264.61 5170 265.3 17570 270.49 4647 273.06 65520 273.85 375 275.14 178600 278.44 3307 282.94 69660 283.6 22990 291.48 2027 301.12 2676000 302.83 3496 314.23 685 317.12 73960 317.63 7101 319.11 1892000 END IONS BEGIN IONS SPECTRUMID=193 NAME=Tetranor-PGE1 (LMFA03010211) SMILES=C(C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)CC1=O)C(O)=O FORMULA=C16H26O5 INCHI=InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h6-7,11-14,17-18H,2-5,8-10H2,1H3,(H,20,21)/b7-6+/t11-,12+,13+,14+/m0/s1 ADDUCT=[M-H]- PEPMASS=297.2000 COLLISION_ENERGY=12 RTINSECONDS=1.2 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=87 58.9 18780 66.73 3947 68.87 3086 70.96 25690 77.25 1149 81.08 5058 82.79 1084 83.34 2370 92.57 5254 94.93 3456 96.92 2049 98.95 14380 106.11 74180 106.97 19020 109.01 92850 112.72 28800 113.25 76920 117.05 14250 119.25 620 120.91 105200 122.94 992 124.23 1384 125.12 17180 128.79 39090 129.36 1511 135.07 5981000 137.11 5540 138.92 8025 146.08 761 146.93 2832 149.07 10860 151.03 4493 153.13 60290 155.46 762 158.7 8808 162.8 1352 163.88 22750 164.63 37130 165.36 13020 167.08 1427 168.52 1902 169.1 14700 172.82 7069 176.02 4714 178.98 3736000 180.81 11220 184.76 4164 187.2 5066 188.95 37880 190.56 4100 192.95 40030 194.92 4346 196.69 1828 197.32 5633 198.49 5676 199.06 15090 201.56 7109 204.59 8731 206.04 42270 207.02 74170 208.94 1774 209.46 1905 212.99 34920 213.67 4374 214.86 20000 217.1 1938000 219.05 19470 225.26 2237 226.81 12000 228.65 7555 229.35 2195 232.94 18660 235.11 968700 236.93 60120 242.9 4906 248.88 4934 253.04 27470 255.05 2509 256.64 11340 257.15 2606 261.08 1131000 268.8 7807 269.41 3658 276.57 6824 277.17 37770 279.03 2106000 297.02 377600 END IONS BEGIN IONS SPECTRUMID=92 NAME=15-HETrE (LMFA03050026) SMILES=OC(/C=C/C=C\C/C=C\CCCCCCC(=O)O)CCCCC FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+ ADDUCT=[M-H]- PEPMASS=321.1000 COLLISION_ENERGY=18 RTINSECONDS=10 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=127 54.95 635 55.96 762 56.87 16740 57.94 2624 59.01 240200 65.38 1106 66.43 578 67.08 17910 69.07 3299 70.76 20520 71.3 1218 78.76 2409 83.02 83560 85.19 4603 93.48 1958 94.69 2535 95.2 11220 96.98 35460 99.08 119500 100.94 5878 102.99 2670 105.14 11840 107.13 14980 109 12300 111.18 14400 111.96 555 113.11 568900 117 6429 118.6 3786 119.89 2220 120.83 5017 121.5 1786 123.13 94860 124.56 2685 125.25 1606 127.12 27860 131.04 4815 131.6 1808 132.17 1296 134.62 6975 135.15 15640 136.82 14010 137.48 1780 139.19 29070 140.44 5831 145.34 7354 146.34 796 149.21 65190 149.96 426 151.07 4941 152.62 741 154.03 2228 155.14 19230 155.68 1942 158.76 21380 159.32 3554 160.83 6630 161.56 475 162.98 53490 165.04 17510 165.63 2421 168.17 5721 169.12 25490 172.73 6157 174.08 3854 176.05 5288 177.09 1068000 178.95 10100 179.88 10170 181.05 20510 182.15 2128 183.11 25320 183.62 2937 185.01 5662 187.31 6693 191 43530 195.16 263000 196.55 3823 197.6 4141 199.53 2176 201.09 20990 203.06 281100 205.1 740900 207.1 185400 207.99 411 208.93 3687 210.52 2866 212.7 476 216.4 3837 219.08 213900 221.11 12000000 223.13 143100 225 29770 228.8 709 231.12 32410 236.25 1855 239.1 9208 242.82 6425 245.02 7501 247.06 4600 250.07 702 250.75 6582 252.94 2492 255.3 5949 259.13 1981000 261.48 6252 262.67 11310 263.32 4187 266.62 2207 267.18 13250 270 1539 270.64 3111 271.73 1065 273.38 3688 275.31 25220 277.09 120500 282.7 5029 285.1 138500 287.2 2688 288.85 3172 290.78 2213 292.93 11420 293.52 389 299.18 6599 303.11 16590000 319.17 60370 321.11 8274000 END IONS BEGIN IONS SPECTRUMID=93 NAME=15-OxoEDE (LMFA01060073) SMILES=C(/C=C\C=C\C(=O)CCCCC)CCCCCCCCC(=O)O FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+ ADDUCT=[M-H]- PEPMASS=321.2000 COLLISION_ENERGY=18 RTINSECONDS=11.34 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=81 57.01 127900 58.95 86400 71.05 11240 78.67 8565 80.24 3410 83.19 30750 84.97 19290 94.87 18250 95.41 811 97.01 89590 100.24 366 104.87 736 105.63 2812 106.24 1600 109.14 53110 110.86 42180 113.13 3181000 115.03 16590 117.19 5939 120.53 4496 121.04 10460 123.13 66410 125.04 25070 125.57 1245 127.2 11130 133.46 659 135.28 12660 139.1 113800 148.73 3165 151.1 17880 154.03 3333 154.89 21370 155.4 4956 156.45 1784 160.67 4043 163.1 166300 165.59 2568 168.12 1648 169 115100 177.12 94440 180.91 45000 182.08 5495 183.11 205500 187.07 5139 189.07 2488 189.99 1058 190.55 1831 191.07 1433 191.66 6197 195.07 1949000 202.98 6537 205.07 1063000 207.08 1739000 208.63 1751 210.86 1002 214.85 18220 218.84 1744 221.15 91020 223.09 1284000 224.25 4190 225.24 12930 228.9 3565 231.03 7151 233.43 1837 235.29 3471 235.89 1297 249.1 21660 257.48 3451 259.2 3337 262.73 12000 267 3187 270.97 961 273.22 2735 277.13 691100 278.95 13800 284.89 29060 285.59 11210 301.37 2593 303.1 672000 319.05 1847 321.14 63250000 END IONS BEGIN IONS SPECTRUMID=358 NAME=6k-PGF1alpha-d4 (LMFA03010037) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1CC(=O)CC([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H30D4O6 INCHI=InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1/i5D2,6D2 ADDUCT=[M-H]- PEPMASS=373.0000 COLLISION_ENERGY=-34 RTINSECONDS=0.76 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=83 86.52 17312.8 104.64 69251.2 105.024 207753.7 108.72 34625.6 109.92 17312.8 113.04 34625.6 120.84 34625.6 122.04 60594.8 123 69251.2 123.84 77907.6 124.92 277004.9 125.94 77907.6 127.14 34625.6 129.84 43282 130.92 43282 132.24 34625.6 136.44 25969.2 137.0743 34625.6 138.12 34625.6 139.056 95220.4 139.9418 181784.5 140.232 51938.4 141 43282 145.08 34625.6 146.88 95220.4 147.24 17312.8 147.84 25969.2 148.8 86564 150.27 25969.2 151.08 43282 152.4 51938.4 165 34625.6 167.1031 2068880.6 167.84 112533.3 168.12 51938.4 168.36 34625.6 169.2 17312.8 170.28 17312.8 177 25969.2 177.93 25969.2 178.8 69251.2 183.24 25969.2 186.9371 233722.9 187.44 51938.4 187.94 43282 191.16 25969.2 191.91 25969.2 193.0165 328943.4 193.44 77907.6 196.2 17312.8 205.08 311630.6 205.32 121189.7 206.04 43282 208.8 17312.8 210.96 155815.3 211.3333 69251.2 214.92 34625.6 218.76 34625.6 231.84 34625.6 247.08 69251.2 247.92 34625.6 249.0652 1869783.3 249.72 103876.9 250.56 103876.9 254.88 17312.8 265.2 17312.8 267.24 216410.1 267.72 17312.8 275.04 77907.6 275.28 95220.4 283.08 43282 283.92 34625.6 285.12 60594.8 290.88 43282 292.92 95220.4 300.84 34625.6 310.98 51938.4 318.98 86564 319.44 51938.4 320.52 43282 336.84 121189.7 355.0145 112533.3 372.992 285661.3 END IONS BEGIN IONS SPECTRUMID=98 NAME=(+/-)-16-HDoHE (LMFA04000031) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2000 COLLISION_ENERGY=15 RTINSECONDS=9.36 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=154 54.74 5906 57 120700 59 110600 63.25 9616 66.64 6374 67.27 29630 69.04 29260 71.16 53320 81.01 102600 83.52 7899 85.2 15150 90.93 40730 93.07 153400 94.95 65760 96.87 22380 99.46 1489 101.29 1287 105 42650 105.53 432 107.05 296200 108.99 379700 109.5 30240 111.12 163000 112.63 5507 113.18 22400 114.72 1263 115.27 2244 118.27 6674 119.18 72580 119.97 2467 121.15 252500 123.19 135600 124.01 917 125.19 577600 126.49 1278 127.2 23360 131.27 32050 131.8 3646 133.23 113000 134.03 12340 135.15 1268000 137.11 81130 139.14 4469 140.88 19070 143.19 14090 145.07 6751 145.98 10410 147.15 103300 148.23 1176 149.2 180800 151.09 142900 152.15 8851 153.18 92580 155.19 49470 157.03 16690 157.79 22640 159.1 99300 160.26 1901 161.16 489400 163.14 268400 165.18 48470 166.6 10120 167.12 51910 169.15 15950 171.1 23550 171.99 4458 173.09 77730 174.13 14330 175.08 234800 177.13 163900 179.08 99590 180.81 26380 181.37 20730 183.05 7830 183.9 468 185.29 37530 187.11 45510 187.91 1217 189.14 5485000 190.58 15360 191.12 105600 193.01 45960 193.58 6462 195.06 26490 197.11 45730 198.99 5132 199.74 4271 200.83 47220 201.67 7192 203.2 95000 205.03 181700 207.12 84480 209.21 11050 210.83 12780 213.18 57270 215 254100 215.88 4240 217.16 234800 219.04 30020 220.68 7426 221.25 5611 223.47 1671 224.3 3611 225.25 8698 227.18 256400 228.18 7902 229.1 162200 230 7093 231.19 103100 232.1 1225 233.14 10120000 234.47 11550 235.18 181600 238.06 6752 241.06 13650 242.17 3074 243.18 331900 245.46 3399 246.8 5811 247.47 5384 249.05 14450 250.81 19450 253.02 10510 253.61 915 254.73 8738 255.43 49130 256.71 5240 257.24 8448 261.13 1029000 264.63 8951 265.22 52300 266.43 3686 269.9 8451 271.15 41490 273.2 14850 279.11 5725 280.09 964 281.16 1837000 283.58 4004 285.1 8834 286.86 30380 287.46 24610 288.63 2433 297.07 14210 299.14 1278000 301.11 9475 306.89 4532 313.01 14310 315.14 262300 325.13 1553000 327.08 7365 338.73 432 341.15 34030 343.15 8235000 END IONS BEGIN IONS SPECTRUMID=99 NAME=16-HETE (LMFA03060105) SMILES=C(CC(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C(O)CCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14- ADDUCT=[M-H]- PEPMASS=319.2000 COLLISION_ENERGY=18 RTINSECONDS=8.71 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=139 52.96 821 54.66 670 55.37 1578 56.97 25370 58.93 270100 64.77 9032 67.04 56840 69.11 6439 71.11 42320 73.1 728 74.86 1338 79.06 7294 81.09 51210 83.06 116100 85.03 241900 87.02 9928 90.92 13000 93.09 95590 95.22 24380 96.94 34580 97.6 1027 99.05 1002000 100.85 2412 103.2 2505 103.72 1531 104.26 12490 105.01 29760 105.84 333 106.63 17750 107.18 105400 108.23 1970 109.11 58500 110.83 4711 111.85 5086 112.77 25770 113.31 1357 114.64 4322 115.27 3583 117.12 65560 119.15 22670 121.14 164300 122.38 4262 123.16 93670 125.18 113300 126.64 9858 127.32 3995 131.15 11770 133.05 55000 135.14 841600 136.72 7575 137.26 34480 139.09 9078 143.53 3048 145.12 43290 146.99 44140 149.06 101000 149.64 2901 151.05 87950 152.22 8399 153.02 5482 155.05 11930 157.04 12300 157.9 2234 159.11 51820 159.83 1700 161.05 194400 163.09 253900 165.11 57740 166.03 3998 169.14 30090 169.95 1039 171.98 2709 172.8 4442 173.38 12220 174.67 9069 175.22 91270 177.06 273600 180.06 4026 181.04 93500 182.41 3684 185.46 4323 185.98 1101 189.11 2170000 191.19 98580 191.97 2789 193.17 4677 193.77 2830 194.97 34980 196.37 1662 197.1 53560 197.69 2918 201.05 17270 203.13 777200 205.19 31520 207.09 119000 209.12 10330 211.4 1877 212.99 784 213.72 3736 217.12 95070 218.63 3566 219.21 58860 220.58 5975 221.23 38190 223.15 104700 227.59 5153 228.88 28750 229.39 17110 231.13 33730 232.11 8220 233.12 2002000 235.16 98450 241 12710 241.58 2981 242.98 650 245.14 50970 247.2 9838 249.38 609 250.69 2448 251.36 2057 252.02 967 252.72 6129 257.15 3027000 259.53 785 261.1 4745 262.13 956 263.13 5413 264.77 3271 265.28 32120 265.81 4583 273.12 81070 275.2 196200 280.93 2464 283.11 115000 301.1 3577000 302.87 1681 317.05 54770 317.67 2029 319.12 2533000 END IONS BEGIN IONS SPECTRUMID=100 NAME=17(18)-EpETE (LMFA03000004) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=317.2000 COLLISION_ENERGY=18 RTINSECONDS=9.25 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=158 54.88 56590 57.01 245900 57.74 1708 58.94 750300 60.8 403 65.08 31920 67.03 118700 69 43310 71.03 2367000 73.03 6396 77.14 4298 79.1 22330 79.96 4499 81.04 140000 83.04 363700 84.93 133700 86.11 436 86.96 179700 91 118400 93.05 311900 94.98 136900 95.87 1731 97.04 1811000 98.93 8734 99.44 4402 101.14 13020 101.9 1011 103.72 5477 105.03 300800 106 5363 107.07 734300 108.98 361200 110.93 129700 111.46 6879 112.06 10670 113.2 6114 115.1 78870 117.04 168200 119.1 301100 120.07 1305 121.09 616300 123.07 477200 125.03 57020 126.08 2855 127.01 48900 127.77 276 129.15 3330 130.4 26730 131.2 87010 133.13 734100 135.11 588800 137.13 163600 139.06 38270 139.91 3185 143.05 88230 144.51 1457 145.11 110800 146.02 3775 147.08 570000 149.08 693500 150.5 2009 151.09 80730 152.35 8776 153.16 25680 154.56 10740 155.22 55960 156.41 11330 157.2 62770 158.24 1896 159.1 224500 161.05 1273000 163.01 666700 164.93 53740 165.51 1495 166.42 7651 167.14 86470 170.94 11400 172 12290 173.01 317700 174 10390 175.08 227500 177.06 362700 178.99 52210 179.68 6119 181.02 300100 182.09 3315 182.9 44930 184.23 2588 184.85 46110 185.53 15080 186.98 212400 187.54 29450 188.44 14720 189.09 228900 190.06 1361 191.02 62640 191.69 4996 194.89 77540 195.45 3514 198.08 5244 198.6 2012 199.11 22540 199.83 788 201.09 1218000 203.08 154000 205.13 45560 207.06 127900 209.16 25640 211.05 864 211.98 6007 213.51 22890 215.12 2183000 217.09 156400 219.12 113700 221.07 85940 221.61 1294 223.12 24040 224.67 2837 225.18 34300 226.2 6867 227.16 92060 229.09 97100 231 103400 233.04 85490 239.06 60120 241.05 85320 243.11 118400 243.8 2548 244.59 7026 245.09 263200 247.14 43210 247.69 2700 255.11 2308000 259.07 817700 261.06 439000 263.07 21430 267.21 2923 269.01 18620 270.55 3240 271.08 65890 273.11 1016000 275.1 42170 275.63 2360 277.57 3030 279.28 5870 281.12 119100 281.74 3915 282.77 889 283.96 301 286.75 4268 287.8 19610 288.64 5973 289.28 30970 299.07 1009000 305 518 315 55380 315.56 3068 317.09 1478000 END IONS BEGIN IONS SPECTRUMID=101 NAME=17,18-DiHETE (LMFA03060078) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=335.2000 COLLISION_ENERGY=18 RTINSECONDS=5.85 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=122 54.73 3397 56.95 92560 58.24 7848 58.93 102100 67.45 5229 69.27 3472 70.98 118000 73.23 8274 76.82 621 80.6 637 81.14 7245 83.09 81580 85.03 210900 87.03 1394000 91.29 6396 92.94 29090 93.51 13570 95.07 10200 97.03 29700 97.57 1441 98.85 16580 100.87 85560 101.46 24390 104.64 21830 105.31 1666 106.64 1826 107.31 55120 109.27 6543 112.07 10260 113.07 3479 114.98 11990 117.07 1583 118.92 16330 121.15 58090 123.06 24240 123.93 2321 124.76 2158 125.33 4757 126.66 6973 127.17 10880 130.94 12110 132.69 5811 133.26 30960 135.05 73150 135.61 14480 137.05 26780 139.38 9145 140.94 41920 145.1 11650 147.15 8445 148.68 20290 149.21 331200 152.67 4623 155.11 8289 157 17150 161.14 101800 161.94 2873 163.15 103400 165.02 8471 166.32 1639 168.62 11480 172.06 6362 172.76 1207 173.38 1554 174.76 3635 175.29 80140 176.97 35700 180.99 11520 189.08 28590 191.18 26060 192.62 2607 195.23 34960 199.89 6354 200.8 13160 201.39 62000 203.17 913200 208.74 11610 213.47 2701 215.08 275900 216.01 4797 217.02 16880 217.59 570 219.03 21610 221.28 50530 225.11 25810 226.54 3408 229.03 80580 233.18 40260 239.12 8106 240.82 2148 241.36 777 245.18 33750 247.15 3013000 249.22 32110 249.74 2158 252.53 2154 253.16 12600 255.16 453000 259.2 426000 260.71 15270 261.34 49080 262.81 2522 263.33 6291 271.45 6264 273.12 119900 273.79 5534 277.12 341700 278.68 5055 281.29 10400 282.9 1808 286.97 1477 287.57 845 289.03 42800 299.12 336400 303.4 2543 305.02 7025 315.65 9360 317.03 843300 326.7 2727 332.57 25900 333.2 114600 335.14 2471000 END IONS BEGIN IONS SPECTRUMID=114 NAME=2,3-Dinor-TXB2 (LMFA03030003) SMILES=C1[C@H](O)[C@H](C/C=C\CC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1O FORMULA=C18H30O6 INCHI=InChI=1S/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+,18?/m0/s1 ADDUCT=[M-H]- PEPMASS=341.2000 COLLISION_ENERGY=12 RTINSECONDS=1.33 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=95 58.81 8086 67.4 8137 68.61 43680 69.14 269100 71.02 2510000 72.91 542 78.83 7817 80.35 431 82.04 2690 83.4 3249 84.14 3724 85.06 57610 86.89 2498 89.17 3424 90.67 2232 92.69 3485 93.6 5333 94.97 30330 97.02 2672000 98.61 2402 99.23 8763 100.98 349 105.11 65400 108.65 3038 109.44 4725 110.66 3723 117.39 529 120.6 5243 121.1 21890 123.09 3938000 125.17 2837 127.3 6168 128.76 9326 132.81 9515 135.04 70810 137.12 827600 138.89 4355 141.11 4162000 143.38 10930 147.3 13020 149.07 23810 153.38 11020 154.02 1211 155.11 4119000 157.32 2137 159.16 10090 164.78 7 165.45 1764 167.04 4607000 169.01 10660 170.73 12080 171.23 196200 177.01 3640 180.01 34370 181.2 13390 183.97 2099 188.96 1021 190.97 3373 203.08 6473 204.57 5218 205.3 18160 207.09 235400 209.13 21230 210.46 2858 215.29 213 217.22 10810 219.18 2902 223.26 10350 225.14 2788000 235.12 559400 238.12 322 239.13 4984 241.3 1125 242.69 5801 243.25 52450 251.06 13780 253.16 1624000 254.58 1684 261.2 425000 263.07 1534 269.09 3569 274.75 7750 279.04 503200 287.29 8579 290.89 4312 296.66 30560 297.19 439000 298.37 3586 301.41 10110 304.79 23070 305.29 78990 311.43 3667 312.66 1998 323.05 41850 341.11 3571000 END IONS BEGIN IONS SPECTRUMID=106 NAME=18-HETE (LMFA03060092) SMILES=C(/C/C=C\C/C=C\CCC(O)CC)=C/C/C=C\CCCC(=O)O FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11- ADDUCT=[M-H]- PEPMASS=319.2000 COLLISION_ENERGY=18 RTINSECONDS=8.49 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=125 55.32 884 56.96 114200 58.92 95160 65.2 5100 66.85 11390 67.39 918 68.71 882 71.05 394200 79.19 8314 80.93 69440 83.01 112900 84.72 12460 85.33 18430 86.19 8573 87.16 2881 91.08 22400 93.01 43350 94.95 25640 96.98 69040 98.84 12400 99.45 12720 100.56 5221 105.13 23430 105.88 1016 107.03 190300 109.09 56660 111.04 5854 113.17 35280 114.9 6238 117.01 23820 118.39 1701 119.1 40960 121.08 170700 123.09 61170 125.26 7258 125.97 8920 127.19 22360 127.86 1487 130.66 1192 131.26 18770 132.01 3483 132.97 34680 135.08 208400 136.09 221 137.18 3083 139.21 4115 140.28 6390 145.44 408 147.03 67450 148.59 12880 149.22 132400 151.2 17290 152.08 9619 153.06 8458 153.64 1544 157.44 1417 158.62 2315 159.16 9794 161.08 98960 163.12 662600 164.74 1995 165.27 8273 165.92 6358 166.91 43660 167.81 3263 169.46 11270 170.55 1577 173.66 507 174.55 29860 175.18 21710 176.95 174900 178.94 13640 180.66 4651 181.22 23480 181.78 3829 183.42 12830 185.53 4777 189.14 145400 191.07 168200 192.37 1435 195.41 5925 200.57 4291 201.19 11480 203.07 304600 205.61 5732 207.83 3958 209.06 30150 211.4 1678 211.96 3376 217.16 1631000 218.67 17470 221.5 5472 222.19 800 223.09 98000 225 21460 227.2 9440 228.99 4943 229.59 3502 235.03 77340 241.41 11010 243.12 133300 245.08 168100 247.1 41180 255.41 5239 257.14 1075000 260.13 2611 261.09 3769000 263.12 54100 265.13 16700 267.49 3191 270.77 3467 273.12 199700 275.18 419600 276.62 13030 278.44 1098 280.81 14380 281.48 909 283.11 228300 284.96 1664 290.65 17380 296.72 7050 301.09 2938000 314.91 2672 317.16 232800 319.14 5300000 END IONS BEGIN IONS SPECTRUMID=109 NAME=19-HETE (LMFA03060106) SMILES=C(C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)CC(O)C FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10- ADDUCT=[M-H]- PEPMASS=319.2000 COLLISION_ENERGY=18 RTINSECONDS=8.18 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=110 55.12 724 57.05 73800 58.9 47710 64.87 2607 67.21 4650 69.19 6269 70.95 31300 78.78 2433 80.05 9062 80.77 31060 81.64 16580 83.06 42990 85.05 4469 86.97 3528 91.4 8178 93.18 27860 95.19 25510 96.77 14940 98.78 17300 101.07 5676 102.92 510 105.14 9848 107 54620 109.09 19290 111.87 1711 113.34 4130 114.87 4977 118.94 5616 120.94 49850 121.53 11480 122.75 5353 123.34 13880 124.99 32510 133 5880 135.13 79840 136.97 7199 138.65 6850 139.25 4874 142.75 2663 145.18 4773 146.93 56110 149.18 69140 151.81 19780 157.25 7263 158.31 7417 159.03 23330 161.51 7298 163.01 76810 163.59 2906 164.76 3062 165.35 989 165.95 7345 166.98 14080 167.7 11880 168.72 618 169.35 1210 173.94 4906 174.46 7949 175.13 35570 177.05 279000 179.08 9677 181.17 8606 189.09 27620 191.11 49510 191.89 6952 197 14530 200.61 930 201.13 6212 203.15 168800 204.95 7724 205.56 1945 207.33 10260 218.63 432 220.86 6853 221.59 3337 223.12 41330 225.23 3931 226.84 4612 231.22 501700 232.23 6091 233.15 28290 236.02 5406 236.6 12650 241.02 916 242.26 1384 243.26 1091 245.16 62060 247.18 3051 249.16 76580 254.58 612 257.19 444900 259.08 150900 260.92 17730 261.49 3930 264.89 4581 266.61 662 267.13 6036 268.65 2048 273.14 123100 275.09 2164000 277.09 10380 283.08 73980 284.88 7529 289.36 823 299.47 3004 301.12 1117000 303.07 1812 317.06 83590 317.59 16720 319.11 3338000 END IONS BEGIN IONS SPECTRUMID=110 NAME=2,3-dinor-11beta-PGF2alpha (LMFA03010011) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@@H](O)C[C@H](O)[C@@H]1C/C=C\CC(=O)O FORMULA=C18H30O5 INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15+,16-,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=325.2000 COLLISION_ENERGY=12 RTINSECONDS=1.42 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=93 57.11 1634 67.2 3515 69.03 801 71.04 18570 82.51 1955 83.29 6337 84.83 3505 90.97 557600 93.25 7729 95.33 23450 96.84 18920 97.37 7494 99.07 507900 102.89 7216 103.42 1550 106.87 15510 107.98 125900 109.3 884 111.08 30050 113.07 133400 114.61 7238 115.16 45220 119.1 74430 122.94 16710 123.66 8349 124.25 8588 124.86 645 127.16 29570 128.82 5318 131.19 10450 133.02 16560 134.1 114100 135.07 3974 137.15 323300 138.85 2935 139.36 653 143.12 5477 145.08 4546000 146.72 14170 149.14 32170 150.35 2615 151.13 15390 153.05 193000 157.13 6052 159.01 1423 161.01 83340 163.06 5451000 164.7 8639 165.22 644 166.32 5815 169.16 14140 171.01 12560 173.07 80990 175.06 1548 179 1495000 181.02 119400 182.71 25820 183.36 39040 185.35 2032 189.4 3037 190.16 36500 190.99 26610 192.57 21620 201 43030 203.29 1566 203.98 2832 205.94 4735 206.88 1865 207.46 20970 208.02 7608 209.38 5678 219.15 406100 220.98 4682 227.18 757700 231.23 865 233.35 2682 235.44 3307 237.11 2201000 241.69 4280 243.28 791 245.09 1273000 254.68 9689 258.89 5334 261.11 95500 263.04 258900 267.06 4054 267.59 9056 268.36 3306 278.99 1163 279.56 9299 286.95 4287 304.32 12000 325.07 3604000 END IONS BEGIN IONS SPECTRUMID=111 NAME=2,3-dinor, 6-keto-PGF1alpha (LMFA03010089) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(=O)O FORMULA=C18H30O6 INCHI=InChI=1S/C18H30O6/c1-2-3-4-5-12(19)6-8-14-15(17(22)11-16(14)21)10-13(20)7-9-18(23)24/h6,8,12,14-17,19,21-22H,2-5,7,9-11H2,1H3,(H,23,24)/b8-6+/t12-,14+,15+,16+,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=341.2000 COLLISION_ENERGY=18 RTINSECONDS=1.12 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=117 55.29 2159 56.91 16210 69.19 22870 70.95 36430 73.04 842 78.7 3519 79.51 4984 81.23 10660 82.96 33810 90.65 8519 91.19 23840 92.4 5674 93.28 24080 94.12 105700 95.05 33610 97.08 97400 97.74 1965 99.01 162200 102.14 5891 103.2 8658 105.07 128800 107.04 45530 109.01 280400 110.07 14880 110.96 12260 112.03 47580 113.05 290600 115.03 472500 117.11 76700 119.19 7474 120.15 18610 120.83 4720 121.41 668 123.16 90320 124.28 10280 125.14 14250 127.02 38290 132.07 94640 133.26 36960 135.11 1582000 136.18 11250 137.21 60250 138.04 46170 138.98 26600 141.18 8156 143.12 96200 145.39 10850 146.12 3044 147.23 28080 148.89 14820 150.42 3802 151.12 52550 156.02 75960 158.66 14070 161.07 994800 162.87 41840 163.38 9925 163.98 30740 165.46 21250 167.19 9898 169.08 7486 169.79 1523 170.76 710 171.32 21130 173.48 2089 174.71 8630 179.1 76640 181.54 6397 182.26 800 187.03 848100 191.26 2929 197.22 20970 200.75 14520 201.49 564 202.75 12800 205.08 669200 206.99 10230 213.87 5362 217.12 233500 219.01 14740 223.18 170300 224.98 26890 231.02 22030 231.68 6832 232.49 8212 233.27 87280 235.13 324700 240.07 3098 241.08 105 243.09 1001000 245.77 4254 249.04 2679 251.13 22120 252.82 34160 253.48 16980 254.38 4012 256.62 13580 259.53 9252 261.14 781900 264.65 323 267.34 7127 268.98 34550 269.51 3430 279.02 182900 279.55 7443 287.06 185500 293.38 7782 297.05 2088 300.62 17120 301.14 8858 303.36 6984 305.17 496800 308.93 10850 313.01 6357 320.55 5928 323.03 2030000 341.11 6854000 END IONS BEGIN IONS SPECTRUMID=112 NAME=2,3-Dinor-8-iso-PGF2alpha (LMFA03110010) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CC(=O)O FORMULA=C18H30O5 INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=325.2000 COLLISION_ENERGY=15 RTINSECONDS=1.29 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=95 55.15 1014 57 32250 58.87 558 64.87 2903 69.05 4457 71.15 11000 79.73 1028 80.74 9728 81.71 18060 82.98 187000 90.95 62900 93.03 64910 94.95 39110 97 8703 99.04 603700 101.17 2010 102.81 273 104.11 4736 104.7 2571 107.02 5045 107.94 20700 108.44 2686 109.13 20020 111.06 338700 113.02 152600 114.98 27010 118.96 266400 120.37 907 122.82 18170 123.43 4496 124.33 980 125.64 5486 126.66 3874 134.13 5220 137.12 2188000 138.55 11770 139.24 35080 141.93 1277 142.93 11190 145.03 519100 146.39 1705 147.06 8825 147.94 3030 151.04 10990 151.94 2373 153.05 7969 156.98 8074 157.66 1593 163.09 479900 165.13 173800 166.84 16510 168.56 13390 171.22 3175 174.84 3476 179 11510 179.9 26770 183.07 727700 185.11 780 190.34 15040 191.08 64730 193.52 1474 195 38080 199.24 884 200.98 46900 201.65 415 205.21 554 207.12 7201 209.12 331400 213.43 5184 215.3 1363 217.39 5469 219.1 571700 220.73 491 223.34 6879 227.33 14950 228.65 302 229.22 13200 231.05 6326 232.98 3353 235.39 1617 237.13 7225000 245.12 120300 247.08 4321 248.92 4148 250.71 5094 252.94 13770 258.64 7986 263.05 251500 265.29 17160 269.3 1833 276.53 1709 285.24 9001 287.28 3136 288.71 6798 325.08 1154000 END IONS BEGIN IONS SPECTRUMID=113 NAME=2,3-Dinor-TXB1 (LMFA03030012) SMILES=C1[C@H](O)[C@H](CCCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1O FORMULA=C18H32O6 INCHI=InChI=1S/C18H32O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h10-11,13-16,18-20,23H,2-9,12H2,1H3,(H,21,22)/b11-10+/t13-,14-,15-,16+,18?/m0/s1 ADDUCT=[M-H]- PEPMASS=343.2000 COLLISION_ENERGY=12 RTINSECONDS=1.19 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=51 59.04 1801 70.58 6414 84.63 6358 89.19 2036 90.99 3937 92.75 2900 96.93 24130 99.23 9292 101.42 3146 107.12 3710 113.12 3149 117.42 6120 118.93 10900 121.24 5899 125 122200 129.03 10950 137.1 9424 140.94 30350 143.11 18900000 145.05 42160 150.92 53940 153.58 1241 163.13 5655 164.98 90730 165.48 4870 169.06 14640000 174.59 6499 175.2 5109 184.09 2219 190.95 19610 193.05 202100 216.54 13080 227.25 17720 228.76 3320 236.69 2681 238.61 285 241.12 5610 243.05 7669 245.75 7479 252.67 2598 254.71 15040 263.11 2266000 271.18 150600 278.46 1849 281.08 2695000 289.09 581200 299.1 1629000 303.15 2194 307.08 642600 324.54 408 343.06 2216000 END IONS BEGIN IONS SPECTRUMID=115 NAME=20-HEPE (LMFA01050603) SMILES=OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-,15-13- ADDUCT=[M-H]- PEPMASS=317.2000 COLLISION_ENERGY=18 RTINSECONDS=7.71 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=137 54.83 7908 56.67 2690 57.69 17620 58.94 247200 64.53 3073 65.29 14640 66.7 16890 67.3 27570 68.92 71540 71.06 64040 72.7 2721 73.22 3070 79.17 3530 79.96 5199 81.07 72530 83.02 90280 85.17 16430 86.19 826 89.13 3948 90.95 70230 93.04 109000 95.06 139400 97.02 91340 99.02 12910 100.96 5614 101.74 371 105.13 138000 106 8098 107.04 354200 108.01 1850 109.02 119000 110.88 23180 111.54 3755 112.84 19870 113.4 4299 113.92 959 115.03 11630 116.62 7266 117.13 89110 119.15 106900 121.01 299900 123.11 41950 124.89 5909 126.21 14050 127.34 27120 129.91 2833 131.38 10890 132.53 14910 133.12 181300 134 2135 135.09 205100 136.99 48120 138.7 6589 139.23 18980 142.45 7760 143.14 34130 145.02 79550 147.09 294400 149.1 335000 151.34 5982 152.13 811 153.09 21250 154.97 32310 157.44 281 158.12 4465 159.1 116900 160.18 1761 161.11 313800 161.93 7224 163.02 286200 165.36 36810 166.63 18730 167.24 15840 170.92 36470 172.68 9616 173.23 53390 174.05 7114 175.15 208100 177.07 203500 179.06 13980 181.21 12940 189.09 393900 190.58 440 191.14 96950 194.19 8579 195.19 22750 196.92 5695 199.05 29420 199.59 1117 201.15 512100 202.13 7370 202.99 32330 207.26 22780 208.98 37340 210.26 1179 215.17 88230 216.65 6813 217.21 32520 217.84 3997 218.48 1602 219.09 64870 221.18 81240 223.34 5246 225.5 2275 227.32 40360 229 13390 231.12 26360 236.57 1144 237.11 730 239.33 30110 240.98 10220 243.18 1248000 245.19 49750 247.44 7263 248.6 3167 251.23 31390 255.13 1695000 258.01 7797 259.55 3999 261.03 145500 263.36 5959 266.66 3814 269.1 91230 270.63 1655 271.15 81160 273.1 623900 279.06 5041 280.63 9572 281.17 84590 284.97 11530 287.13 783500 289.15 216200 292.53 324 299.08 1432000 300.95 13100 315.1 46470 317.11 1438000 END IONS BEGIN IONS SPECTRUMID=116 NAME=20-HETE (LMFA03060009) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10- ADDUCT=[M-H]- PEPMASS=319.2000 COLLISION_ENERGY=18 RTINSECONDS=8.35 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=138 54.99 8169 57.12 6815 58.99 168600 62.79 1941 65.19 829 67.02 28410 68.67 1524 69.24 4493 71.03 106900 73.26 2258 78.73 4786 79.5 4562 80.02 1415 81.02 32410 81.54 1743 83.11 88910 84.61 1189 85.2 21020 86.95 1335 90.77 16610 92.98 39420 94.65 4858 95.18 34160 96.52 1377 97.18 57470 98.87 24130 99.56 322 101.24 6017 101.96 661 104.2 3497 105.06 41270 105.96 2205 107.17 121800 108.03 3874 109.07 75950 111.15 37490 112.19 607 113.35 11470 114.91 6020 117.12 4479 118.97 28680 119.5 5676 121.15 134300 123.05 36300 124.6 9682 125.28 9043 126.1 295 127.1 26650 128.71 2220 130.18 3840 130.86 1322 131.53 4636 133.02 26520 133.73 958 135.09 162200 137.24 60580 139.15 10480 140.41 2367 143.17 3464 144.12 1839 145.11 10200 146.28 4434 147.1 70200 147.84 4978 149.02 169100 149.52 15240 151 2901 151.69 3499 152.28 774 152.88 19730 153.44 5666 154.04 1034 154.73 17860 156.94 3373 158.47 283 159.12 8083 160.94 45360 161.59 335 163.11 239500 164.82 28650 165.57 27490 166.17 2507 166.92 2134 167.59 5655 169.51 753 170.71 2622 173.85 14630 175.04 66510 176 7068 177.09 180100 178.11 11960 178.78 10740 181.2 14070 182.14 3826 186.1 1483 189 93770 189.56 15850 191.08 293600 192.13 2814 192.97 17070 194.01 1487 196.25 1242 201.16 11150 203.27 184800 205 28500 217.11 93480 219.03 38800 221.54 4020 223.09 83530 230.89 9786 231.76 4642 237.14 19450 240.88 20230 241.47 10100 243.35 19400 245.16 874200 247.27 43210 248.54 5006 249.25 4823 257.12 633800 260.11 6055 260.73 3179 261.29 10060 263.2 49140 265.07 5335 269.19 14010 271.05 48910 273.13 757500 275.14 1164000 277.4 2491 280.44 372 283.16 228300 289.1 1099000 291.14 136100 301.13 2086000 304.71 940 317.12 199700 319.13 6031000 END IONS BEGIN IONS SPECTRUMID=117 NAME=22-HDHA (LMFA01050604) SMILES=C(=C/C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO)/CCC(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15- ADDUCT=[M-H]- PEPMASS=343.2000 COLLISION_ENERGY=18 RTINSECONDS=8.82 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=178 56.82 4606 57.64 8410 59.03 219400 64.77 25110 65.34 2957 67.12 36890 68.59 3117 69.13 69580 70.55 809 71.1 78550 77.21 8191 79.1 7564 79.77 600 81.09 47860 83.08 10500 84.97 9404 87.01 3814 88.87 4009 91.02 95680 93.07 216200 95.12 115700 96.97 33490 99.15 15140 102.94 16100 105.15 269000 106.04 9614 107.08 472000 108.13 17140 109.21 76200 111.95 1693 113.1 52210 114.79 27400 115.35 17060 116.56 10520 117.18 95360 119.11 178500 120.65 9497 121.17 314000 123.19 23100 127.11 24200 128.4 11310 129.19 10570 130.02 7235 131.05 70720 131.96 9099 133.09 407700 133.95 4222 135.18 374300 137.05 14950 138.87 26130 139.59 1911 141.08 19230 142.03 4771 143.13 94560 145.1 113100 145.94 7288 147.13 292600 147.81 5227 148.49 4281 149.11 231600 150.6 6370 151.24 75800 151.95 3019 152.5 1971 153.15 11820 154.96 17680 155.53 167 156.23 5076 157.45 30 158.11 14460 159.15 181200 159.93 1641 161.08 283800 163.07 210900 165.22 14590 167.02 20010 167.53 2693 168.44 5375 169.17 9872 170.77 8486 171.34 63150 171.93 4650 173.1 256100 175.09 353100 177.18 103200 178.29 484 178.86 20080 179.43 2226 180.44 5023 181.13 34310 182.04 7967 183.1 37880 184.04 12120 184.58 2038 185.11 24170 186.25 3523 187.15 122100 189.13 236700 190.39 6466 190.94 47420 193.1 12760 194.96 15840 197.17 9683 197.92 8922 199.77 6896 201.07 103000 203.15 92080 203.88 8643 205.22 22340 206.88 1897 207.57 4770 210.84 2581 213.1 19800 215.21 360700 217.1 8227 218.66 3313 220.29 5997 221.15 14220 222.75 135 224.1 1460 225.16 14340 225.94 5493 226.58 16960 227.14 350700 227.95 10600 229.22 13250 231.17 12640 233.28 22140 235.18 78250 235.68 5159 240.11 6142 241.05 60080 242.56 3347 243.08 38150 243.99 6709 245.13 104500 245.69 7623 247.08 70890 248.87 13720 249.39 15280 251.11 22480 251.82 3289 253.05 30640 255.15 6314 257.05 23410 257.83 3900 260.99 28130 262.09 6247 265.15 53060 265.94 1263 267.27 2148 269.16 2275000 271.1 74790 273 32910 275.04 8084 278.71 1106 281.14 1657000 285.37 3128 287.08 66090 289.09 17300 293.2 1240 295.05 66070 295.65 5365 297.04 62900 297.73 7204 299.1 1026000 300.91 7206 304.71 2527 305.33 4278 306.86 468 307.39 47440 309.07 6891 313.15 588700 315.17 163600 322.42 890 325.09 759900 341.03 18370 343.11 1005000 END IONS BEGIN IONS SPECTRUMID=118 NAME=4-F3t-NeuroP (LMFA04010523) SMILES=C(CC[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\C/C=C\CCCCC)(=O)O FORMULA=C22H36O5 INCHI=InChI=1S/C22H36O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h6-7,9-10,12,14,17-21,23-25H,2-5,8,11,13,15-16H2,1H3,(H,26,27)/b7-6-,10-9-,14-12+/t17-,18-,19+,20-,21+/m1/s1 ADDUCT=[M-H]- PEPMASS=379.2000 COLLISION_ENERGY=18 RTINSECONDS=4.43 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=165 56.54 2688 57.04 25460 64.79 1166 67.13 4968 68.98 17410 70.96 72260 73.03 6135 79.88 1624 81.02 7566 82.62 3915 83.15 47980 85.32 10570 91.18 4893 92.48 531 93.12 3498 94.95 34090 97.07 5628 98.9 10060 99.53 2718 101.01 1485000 104.9 2452 106.33 726 107.16 13000 108.28 7613 109.03 28280 111.44 3027 113.15 2970 115.04 116100 118.67 2138 119.33 3205 121.1 21700 123.16 75800 125.2 12980 126.27 1685 127.13 45420 128.93 7630 131.03 27110 131.64 233 133.18 932 133.79 7832 135.01 28780 136.14 686 136.65 3813 137.23 95610 139.1 32600 140.85 7903 141.45 5165 142.65 4145 144.8 33110 145.49 5153 146.94 5444 147.77 45960 148.52 4063 149.05 115600 150.42 1299 152.87 31630 153.5 7536 154.66 760 155.17 7543 157.55 8493 159.22 1464 160.47 2777 161.24 30060 162.41 2066 163.09 10710 163.9 552 164.94 9511 166.63 22320 167.29 13540 168.83 7209 170.7 4392 172.38 1975 173.97 4496 175.02 30250 175.6 5426 176.55 2260 177.1 16240 179 9603 179.54 683 184.15 6395 184.99 385 185.73 8236 187.28 8309 187.87 3384 190 17460 191.1 19740 191.78 1890 193.16 33340 195.28 16820 199.12 5311 201.24 21640 202.97 28250 204.96 9319 209.38 3400 210.35 3012 214.29 6100 215.74 5557 217.04 51400 218.12 14160 219.13 298700 223.27 6259 230.12 2270 231.06 32380 232.17 7132 233.25 110600 238.98 5289 239.51 918 241.33 28390 243.22 32260 243.86 6430 244.62 9777 245.15 428900 246.72 11520 248.83 5730 250.47 5953 251.18 12670 252.7 1801 253.31 1565 255.19 79060 258.08 7594 259.11 142700 260.52 2672 261.27 14610 264.51 2876 265.1 3651 269.1 6863 269.99 7289 271.92 4431 273.1 1465000 277.3 1961 279.75 1741 281.06 321000 287.03 6249 289.17 315700 291.09 18550 291.62 3512 296.7 5793 297.28 7979 299.12 1166000 300.63 7684 302.48 3371 305.31 12280 307.06 113500 307.56 3161 310.79 6162 314.85 18510 315.57 15670 317.12 287500 317.72 5310 319.37 1791 320.74 3730 325.13 137800 325.65 3393 330.99 2272 333 6495 335.1 773300 336 3959 340.92 9705 342.71 40050 343.25 283100 348.79 4655 351.28 3684 361.1 759600 376.79 4151 379.09 8363000 END IONS BEGIN IONS SPECTRUMID=775 NAME=16-HETE (LMFA03060105) SMILES=C(CC(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C(O)CCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.76 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=60 85 9230.7692 99.0429 26923 120.9 6153.8462 121.15 3846.1538 123.0444 11538 134.7 6923.0769 135.225 32308 140.9 3846.1538 149.1 6153.8462 160.8533 20769 161.2 6923.0769 162.8 5384.6154 163.14 16154 176.6 3846.1538 177.0778 16923 189.0983 459230 192.9 3846.1538 193.2 4615.3846 203.2 76923 206.7833 29231 207 10769 214.8 11538 215.1308 10769 215.4 7692.3077 217 10769 217.1833 3846.1538 217.5 3846.1538 218.74 7692.3077 219.1375 18462 223 10769 229.1 4615.3846 231.2 3846.1538 233.0881 1483100 234.76 8461.5385 235.2 21538 236.8455 23846 238.9 4615.3846 249.2 5384.6154 250.5 3846.1538 250.9222 6923.0769 251.1875 18462 252.9143 37692 257.1602 655380 258.8559 41538 268.6125 6153.8462 269 6153.8462 270.9778 21538 271.4 3846.1538 273.22 6153.8462 275.3078 112310 278.8896 184620 283 16154 283.2 4615.3846 290.932 173850 299.0023 260770 301.1723 1470800 303.8 3846.1538 316.9 10000 317.2 3846.1538 319.0855 2923800 END IONS BEGIN IONS SPECTRUMID=119 NAME=4-F4t-NeuroP (LMFA04010026) SMILES=C(CC[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17-,18-,19+,20-,21+/m1/s1 ADDUCT=[M-H]- PEPMASS=377.2000 COLLISION_ENERGY=18 RTINSECONDS=3.1 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=125 56.68 3690 57.22 15510 59.26 195 67.02 9459 71.06 39210 79.34 711 80.65 4544 81.17 3380 83.01 10510 90.67 1217 91.5 748 92.85 2474 95.01 19700 96.88 1096 99.53 896 101.01 727000 105.34 5219 107.26 2274 108.31 2030 113.18 4678 115.05 40290 118.89 9431 120.55 2566 121.19 8599 122.4 6199 123.04 65690 125.05 4268 125.64 1620 127.2 25360 131.04 19730 133.17 12000 134.08 1764 135.17 149000 136.73 6961 137.51 8845 138.96 5250 140.63 5045 141.23 8929 143.09 28630 145.47 4794 146.36 7195 147.15 41990 148.19 9834 149.21 50780 151.19 22850 152.78 14440 161.06 14640 163.15 26650 164.17 6505 165.1 2799 166.35 3218 167.4 3203 168.9 2305 169.47 956 173.07 11570 174.81 262 177.17 8425 179.33 2532 181.57 481 182.85 10300 185.85 2870 190.18 8015 190.94 25900 191.44 1707 192.12 8422 195.14 1296 198.96 5797 200.17 11650 202.01 716 203.27 18460 205.01 7158 206.81 1694 207.46 2115 208.82 455 210.26 669 210.99 2945 213.11 22920 217.15 124500 218.82 7100 219.92 2380 223.63 3116 228.15 18810 230.57 6133 231.23 24990 234.88 20300 237.98 2622 239.2 34110 241.2 33730 243.01 124300 243.58 21690 246.68 5078 249.49 626 253.13 27350 254.03 4522 257.2 73770 258.75 3028 259.41 8660 269.16 4804 271.12 428600 272.45 1448 276.68 4063 279.06 148700 280.91 1677 282.59 3375 284.95 4329 286.69 10210 287.25 101900 289.23 6422 297.12 414500 305.01 390 307.15 3451 310.74 2621 311.94 2458 313.58 4720 315.01 95540 321.1 2206 322.69 15560 323.31 46380 328.91 1964 333.09 211800 341 84430 341.73 3054 359.09 192700 373.35 3064 377.12 2243000 END IONS BEGIN IONS SPECTRUMID=120 NAME=(+/-)-4-HDoHE (LMFA04000024) SMILES=C(CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ ADDUCT=[M-H]- PEPMASS=343.2000 COLLISION_ENERGY=15 RTINSECONDS=10.58 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=143 55.28 3922 57.07 88520 58.91 20910 65.37 5631 67.19 9325 68.56 8311 69.1 66990 71.09 572100 73.05 14360 79.22 2004 81.12 52730 82.98 122000 84.31 3134 84.92 721 91.03 34890 93.13 287500 95.11 166400 97.05 603100 98.97 53000 101.01 8072000 103.73 6781 105.1 23600 107.12 249100 108.46 6332 109.14 140900 110 14740 110.7 4852 111.4 21960 113.22 13090 115.15 1343000 116.94 24140 119.14 120800 120.36 1136 121.1 376200 123.07 231000 124.27 1070 125.51 1784 127.01 62290 128.15 21070 129.38 2193 130.66 3713 131.18 37450 133.16 1585000 135.16 680000 136.36 4947 137.24 136900 139.01 26010 139.59 4495 143 30150 147.14 147500 149.19 285500 150.85 11390 153.11 93470 153.94 5307 157.13 13390 157.75 1358 158.34 1563 159.09 75260 160.36 6068 161.06 346700 162.05 2506 162.64 5448 163.14 103400 163.75 1571 165.05 31680 165.93 3957 167.1 119700 168.61 9420 169.13 1808 170.98 16420 172.1 32370 173.12 549700 174.05 2395 175.11 258400 176.96 56280 177.48 4776 179.4 12170 180.28 776 183.15 8338 183.71 3333 184.39 3701 187.12 76680 188.13 1363 189.13 388600 189.64 14810 191.03 58260 193.48 5126 194.27 957 195.19 13010 196.32 3383 200.1 4428 201.04 33140 203.18 25720 205.12 20140 205.65 812 206.95 7796 207.8 13800 211.99 16070 215.14 70860 216.9 3465 217.51 34860 220.72 2745 221.49 4083 223.21 210 224.85 6944 225.4 18590 226.22 2641 227.07 303100 227.62 20560 229.11 12370 231.47 8870 241.19 522100 243.26 152400 246.88 27470 250.84 10030 251.88 969 253.21 5783 257.34 5532 258.6 4422 262.68 1997 265.1 47790 266.69 6029 267.27 4547 269.6 3308 270.65 23690 271.27 15380 272.46 5225 281.14 4678000 285.1 4323 287.26 3050 296.96 25000 299.15 791900 300.73 3554 303.38 9847 304.65 7184 307.16 14820 309.54 2923 316.03 2401 325.08 607200 330.9 218 340.67 4143 341.32 5276 343.14 1964000 END IONS BEGIN IONS SPECTRUMID=1081 NAME=ent-7(RS)-7-F2t-dihomo-IsoP (LMFA03110363) SMILES=C(CCCCCC(O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCCC)(=O)O FORMULA=C22H38O5 INCHI=InChI=1S/C22H38O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=381.2646 COLLISION_ENERGY=-15 - -25 RTINSECONDS=10.31 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=14 142.9 15556 200.9 7777.7778 217.1 315930 219.2 4814.8148 283.2 6666.6667 291.1 5925.9259 299 18519 301.1 9629.6296 319.4 30741 327.3 57037 337.4 59259 345.2 48519 363.3 115560 381.4 472960 END IONS BEGIN IONS SPECTRUMID=121 NAME=(+/-)5,6-EpETrE (LMFA03080002) SMILES=C(/C=C\CC1OC1CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12- ADDUCT=[M-H]- PEPMASS=319.2000 COLLISION_ENERGY=18 RTINSECONDS=11.39 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=96 56.52 733 57.05 10980 58.88 109600 64.93 7456 66.99 9072 69.09 13570 71.03 69250 72.46 5402 73.26 3333 80.99 44290 83.02 417200 85.13 14780 86.94 10400 87.53 1343 91.08 9890 97.07 57210 98.97 262000 101.2 2399 104.87 622 106.56 3297 107.14 908 107.79 536 108.88 7626 111.11 29140 111.95 1606 113.01 19730 115.02 265900 119.34 2348 121.29 6570 123.18 31110 124.14 277 124.96 35930 126.9 16530 127.49 4791 128.97 22710 130.42 1585 131.09 8774 132.13 5351 133.04 108 133.77 3487 135.01 7248 137.17 119300 138.67 1495 140.65 2113 141.26 12870 142.86 26720 143.42 8399 145.09 2318 148.98 18930 150.53 4614 151.23 8290 153.13 15820 155.03 32040 158.19 871 161.03 4455 163.08 425600 167.91 1909 168.59 1833 175.1 6953 176.02 2575 176.74 3600 177.25 17020 178.68 3140 179.22 1311 181.37 6597 182.65 15950 188.75 10920 191.08 551900 193.89 576 201.25 14290 203.16 103400 206.68 6502 207.84 2712 210.9 8097 211.84 1683 216.83 10800 217.44 583 219.07 46280 219.65 5827 220.73 4215 221.31 6419 230.61 8063 244.9 3465 247.13 33170 248.42 6792 249.13 5830 257.12 92340 260.77 5271 263.18 8907 268.73 3850 272.94 15420 275.18 84850 280.94 4426 283.17 7891 301.08 65190 319.06 125900 END IONS BEGIN IONS SPECTRUMID=122 NAME=5,15-DiHETE (LMFA03060107) SMILES=C(O)(=O)CCCC(O)/C=C/C=C\C/C=C\C=C\C(O)CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+ ADDUCT=[M-H]- PEPMASS=335.2000 COLLISION_ENERGY=15 RTINSECONDS=5.96 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=129 56.99 34860 59 367000 60.92 6410 65.12 3280 67.12 123200 68.71 13820 69.28 27590 71.05 182900 72.95 4419 81.1 566300 82.83 11980 83.45 8032 84.96 44310 85.48 5323 91.02 32440 93.1 454400 94.72 11880 95.57 14640 96.92 14150 97.5 8022 99.05 172400 101.28 628 105.16 41210 105.88 4007 107.02 256300 107.56 7574 109.08 200300 111.12 65670 113.12 1002000 115.07 7269000 117.03 50090 119.11 1878000 121.2 198600 123.25 157700 127.07 15620 129.09 397700 130.99 95730 132.18 1950 133.36 7641 135.1 17710 137.08 27350 137.6 622 139.16 126000 140.66 13830 141.2 77880 143.09 44990 145.19 98490 145.95 3174 147.16 242800 149.09 303600 150.83 8228 151.53 2142 153.09 122000 154.97 84850 157.1 13560 158.23 407 158.95 14070 159.62 1256 160.67 8304 161.24 13350 163.09 1403000 165.03 6206 167.1 132300 167.94 4086 171.1 11920 172 5442 173.12 9112000 175.19 278500 177.09 177900 178.07 5167 178.8 19020 179.4 37180 180.34 2241 180.98 11480 183.12 7818 183.93 4494 185.99 2375 187.58 2843 189.04 45940 190.72 28050 191.28 73320 192.98 22740 194.12 17140 194.95 88630 199.12 32100 201.11 3601000 202.17 5686 203.16 309700 203.98 3143 204.53 24210 208.96 5159 213.7 1466 215.85 3838 217.05 496700 219.15 130600 221.02 18780 224.72 6250 226.63 13130 229.94 1618 231.59 10640 232.96 548 235.11 1204000 238.96 7351 239.68 4041 243.33 2183 245.2 58270 253.52 4752 255.17 6968000 257.2 11980 259.1 1745 260.77 10730 267.45 4592 268.74 4174 273.14 1664000 276.46 2285 280.68 3134 281.51 9058 283.28 7859 286.91 1549 291.23 88310 295.63 9371 297.23 7968 299.14 488800 301.63 1818 307.24 6499 317.11 5057000 319.11 5812 333.01 7166 335.13 2655000 END IONS BEGIN IONS SPECTRUMID=128 NAME=5-HETE (LMFA03060084) SMILES=C(O)(=O)CCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=319.2000 COLLISION_ENERGY=18 RTINSECONDS=10.32 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=94 57.09 92450 58.99 821500 59.92 1808 64.55 2087 65.11 536 67.11 16180 71.05 163500 79.14 7554 81.31 21790 83.16 22070 84.57 4815 85.12 51580 93.2 28890 94.61 3210 95.13 13990 97.44 416 102.76 1273 103.96 2659 104.97 18020 107.07 42430 108.59 2865 109.11 48250 111.06 60090 112.63 1548 113.15 11100 115.04 6667000 117.07 54800 118.73 6740 121.04 892 123.07 41880 125.29 3754 129.09 303600 131.1 23800 132.29 4363 133.05 28560 134.83 4383 135.49 3566 137.02 35330 141.01 31280 144.95 10400 147.09 1949 149.03 51080 150.44 4505 151.11 133800 155.09 22770 156.96 1782 159.47 531 161.17 22990 163.08 110400 163.83 4788 165.26 35500 166.07 838 167.83 2068 175.78 437 177.11 264400 181.18 10390 187.29 517 191.21 19450 191.97 3718 192.57 5311 194.29 13620 196.97 2968 203.12 2006000 205.12 82070 207.36 3485 217.05 1039 219.31 3216 220.07 538 222.99 25910 223.55 1887 224.71 3126 229.12 71900 233.39 735 235.31 11160 237.38 305 240.87 3753 243.5 3305 245.03 27590 247.09 118100 248.46 3365 249.26 342 257.17 2997000 262.13 1511 262.89 1262 264.89 5322 273.17 18270 276.76 2433 279.36 2132 283.12 69240 290.67 6184 301.11 1633000 316.74 5068 317.34 5254 319.12 643100 END IONS BEGIN IONS SPECTRUMID=123 NAME=5S,6S-DiHETE (LMFA03060018) SMILES=C(/C=C\CCCCC)/C=C\C=C\C=C\[C@H](O)[C@@H](O)CCCC(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2000 COLLISION_ENERGY=15 RTINSECONDS=8.3 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=151 56.97 41680 59.07 533300 60.01 4910 61.19 2900 64.63 22570 66.86 1691 67.37 846 69.06 532500 71.02 409500 72.32 14280 73.03 124900 77.36 712 78.92 5634 79.96 2642 80.59 7646 81.16 39670 82.56 2791 83.1 265200 84.96 67840 86.59 2356 87.12 82000 89.13 2649 91.16 3428 93.12 38940 95.05 171800 95.98 17350 97.15 157200 97.82 8157 99 395100 101.08 65650 103.88 8407 104.9 6679 105.94 3931 106.81 16850 108.06 52920 109.02 437700 111.05 66670 113.08 250000 115.09 9869000 117.12 4399 119.13 17250 119.78 6499 120.31 2202 121.17 64960 123.07 229900 124.31 2630 124.96 24090 125.61 2866 126.21 5301 127.15 135900 129.14 404800 132.62 1707 133.22 29520 133.99 8622 134.59 1028 135.14 71930 136.11 5629 137.19 337400 139.16 86270 141.05 121300 143.07 82730 144.02 146100 145.09 2805000 147.38 14180 149.11 151600 149.63 3717 151.12 36410 153.02 310700 155.07 117200 158.57 13150 159.28 64610 161.13 68260 163.18 1216000 165.05 114900 167 213800 167.83 15870 168.94 33220 169.78 18850 175.15 95940 175.96 1518 177.07 52640 178.15 2590 179.04 116600 179.74 20710 181.05 88180 181.58 2957 182.34 862 183.07 1357 184.05 4956 185.7 1503 186.62 2103 189.15 1485000 191.08 89010 192.59 4097 193.1 9657 193.76 2553 194.27 7422 195.01 21560 195.57 8623 197.12 9281 198.65 2181 201.19 43760 203.08 728400 204.86 5252 205.51 23140 206.61 6542 207.14 13640 212.97 1132 215.06 31140 217.18 78770 219.18 1617000 220.23 8462 221.21 19700 222.13 4150 227.68 2194 228.88 4231 229.78 4394 230.64 11570 231.9 3677 232.56 21740 233.37 22950 234.32 5189 236.6 3568 239.15 82790 245.14 228800 249.94 49270 251.29 4819 252.53 4977 255.12 493400 257.08 29230 261.33 11370 263.09 123000 263.64 9568 265.51 838 269.6 4428 271.05 35830 272.24 4100 273.16 1983000 275.86 1640 281.2 24690 287.44 1161 289.18 25100 291.16 266500 295.5 2874 299.12 441700 304.99 3954 315.28 38620 317.11 6372000 325.14 2002 332.85 2188 335.16 1782000 END IONS BEGIN IONS SPECTRUMID=124 NAME=(+/-)5,6-DiHETrE (LMFA03050004) SMILES=C(/C=C\CC(O)C(O)CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,10-9-,13-12- ADDUCT=[M-H]- PEPMASS=337.2000 COLLISION_ENERGY=18 RTINSECONDS=8.59 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=135 55.14 28380 55.99 404 57.03 63980 57.99 18190 58.99 745900 65.14 4659 66.56 2446 67.24 22690 69.08 16600 71.06 1983000 71.98 3696 73.03 879600 81.03 81670 83.02 455100 85.02 170600 86.59 2879 87.09 110000 91 726 92.97 4352 93.49 358 94.99 27630 97.06 107800 97.64 931 99.06 3062000 100.04 10310 101.06 2205000 103.1 1229 104.97 4040 105.91 771 107.07 18680 108.12 1144 109.05 99050 109.94 3783 111.13 156300 113.08 74580 115.06 1547000 116.9 6101 117.41 2654 119.02 4268 121.19 47520 122.45 5390 123.2 78430 125.17 78060 127.04 474600 128.34 5287 129.08 363700 131.98 2528 133.15 12800 134.15 4611 135 7449 137.16 174200 138.78 4854 139.33 22900 140.25 4405 141.11 50200 143.03 64460 144.15 2187 145.1 8562000 149.07 30770 151.13 55110 153.02 53420 153.61 5035 155.12 41780 156.88 2968 158.68 3060 160.91 3245 161.43 1408 163.1 527000 164.63 2799 165.15 41050 166.16 959 167.15 45770 168.17 3643 175.16 20190 176.16 3525 177.18 121900 178.83 992 179.54 6372 181.08 12540 182.26 2404 184.59 6129 186.73 142 190.22 2281 191.16 2642000 193.69 5266 194.53 504 197.41 3071 199.93 1166 201.2 27610 203.15 323300 205.2 239100 207.93 4286 208.46 1538 216.26 670 219.2 323000 221.23 51080 223.01 4550 223.54 2171 231.29 6291 231.94 1890 235.28 7609 236.81 18650 237.47 2654 238.56 4035 241.14 9060 244.4 1273 245.13 43090 246.61 3911 247.18 164300 250.06 3571 251.47 2610 254.12 3888 257.17 723900 259.07 77550 259.61 12120 263.15 56640 263.74 4892 265 38850 270.54 4356 271.85 3920 273.06 133200 275.16 636400 275.88 3683 279.37 1384 281.37 4530 283.16 8741 286.97 1026 289.35 2760 291.23 121000 298.82 6422 301.13 762500 319.12 5976000 332.73 3620 335.15 181700 337.14 12180000 END IONS BEGIN IONS SPECTRUMID=125 NAME=5-epi-8,12-iso-iPF3alpha-VI (LMFA03110350) SMILES=CC/C=C\C/C=C\C[C@H]1[C@@H](/C=C/[C@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b4-3-,7-6-,13-12+/t15-,16+,17-,18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2000 COLLISION_ENERGY=18 RTINSECONDS=2.49 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=127 56.85 9403 59.04 193500 60.89 1486 67.31 4781 68.97 38710 70.6 8239 71.1 103500 81.14 9699 83.11 27780 85.01 22110 90.84 17490 93.03 34290 95.11 101900 97.16 24610 104.89 25840 106.04 6092 106.7 5902 107.32 29510 108.87 81800 109.49 31420 110.95 21260 113.1 41210 115.06 2768000 116.71 3882 119.73 8884 120.97 13270 121.5 2096 123.28 8965 125.09 337 127.46 1112 129.1 268000 131.28 5936 131.99 7893 133.15 8192 134.27 18890 135.29 19240 139.25 1533 141.03 81220 143.26 16590 143.87 3014 145.27 46710 147.19 23830 148.45 1211 149.24 32930 150.02 2753 151.07 14970 153.16 20880 157.23 2328 157.96 1995 159.48 6062 160.09 16270 161.79 31900 162.38 2462 163.1 82410 165.12 58000 169.11 5695 172.32 697 173.08 102000 174.03 26830 175.17 107100 176.17 14330 177.34 7854 180.05 3900 181.07 19290 181.76 5606 183.47 1938 184.83 16840 185.48 3573 188.15 13910 189.02 51170 191.21 284800 191.88 18230 193.05 17300 194.35 2723 198.7 16500 199.21 353500 200.01 283 201.25 24370 201.95 1060 202.95 12940 204.16 1206 204.83 627 206.17 4632 211.23 7842 213.06 9190 215.2 104900 216.01 7154 217.16 669700 220.23 2897 221.06 18690 221.96 3536 224.74 6230 226.49 5456 229.02 21970 230.47 21920 235.27 4716 236.84 5878 239.29 3747 241.3 27650 242.33 2978 243.03 73800 243.57 4060 245.13 787600 253.13 557100 256.19 2982 257.08 6392 259.22 6783 260.71 21540 261.22 144900 262.88 2488 264.76 1465 271.14 1183000 273.43 3761 277.04 10080 279.04 52650 285.28 7563 287.16 68550 287.77 3449 289.09 881600 297.09 380600 305.15 815 307.11 1207000 312.9 25380 315.07 553600 333.22 794700 342.92 6404 351.11 5568000 END IONS BEGIN IONS SPECTRUMID=126 NAME=5-F3t-IsoP (LMFA03110352) SMILES=CC/C=C\C/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b4-3-,7-6-,13-12+/t15-,16+,17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2000 COLLISION_ENERGY=18 RTINSECONDS=1.66 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=100 59.08 72080 71.04 88400 80.24 14350 80.84 2868 82.89 4709 84.75 17780 85.4 5286 86.79 2538 94.9 9415 95.6 1244 96.96 4682 99.04 1163 107.11 27800 107.98 2177 108.95 61980 110.74 18370 111.32 22840 115.05 1070000 118.98 5786 120.17 4089 125.13 4134 129.11 122500 131.13 5779 132.91 11250 134.26 2123 134.96 2746 135.6 541 137.17 7282 138.81 882 140.62 1154 141.22 28550 143.16 416 145.14 23260 146.81 2213 147.41 4494 148.15 8991 151.26 2854 153.4 2967 157 1204 159.06 6445 160.17 1326 161.24 2370 170.78 610 171.28 8717 173.13 106900 174.13 6447 174.78 7125 175.35 12460 176.67 783 179.15 11440 179.75 1871 185.24 5261 186.81 19600 189.03 3071 191.2 131400 199.15 20990 201.05 21930 201.56 6758 203.39 17130 205.43 314 215.78 10740 217.13 189300 218.78 17880 220.53 1255 223.38 13870 223.95 5716 225.26 27540 227.39 10040 235.43 3005 236.86 4853 243.15 16840 245.09 308000 246.61 2854 253.2 267200 255.1 23490 261.17 66230 261.68 1565 271.2 453600 276.82 785 279.25 16800 281.17 4608 282.65 7662 283.21 12290 288.69 18020 289.21 200900 293.26 8010 295.17 3364 297.1 207300 302.67 4600 305.18 907 307.07 326500 315.11 199500 317.2 402 323.16 2343 330.55 7586 333.1 421600 334.72 3985 336.16 8019 349.42 1066 351.08 2008000 END IONS BEGIN IONS SPECTRUMID=127 NAME=(+/-)-5-HEPE (LMFA03070027) SMILES=C(CCCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=317.2000 COLLISION_ENERGY=18 RTINSECONDS=9.01 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=106 57.02 48620 58.96 705900 60.2 1723 60.96 840 63.26 830 67.02 69040 69.04 17480 70.93 171400 78.75 8843 79.92 381 81.06 18870 82.62 7311 83.26 3450 84.98 59570 86.76 12730 91.24 19670 93.04 355500 95.01 70250 99.17 1110 104.3 3950 104.9 31910 105.47 12790 106.06 9018 107.04 93340 108.99 85290 111 84290 112.68 3283 115.02 5796000 117.08 52500 118.2 1452 119.04 100700 121.11 508800 122.57 418 123.1 50270 125.15 1301 127.13 4200 128.99 310700 130.15 4591 131.07 31220 132.04 8612 133.04 108000 135.07 182800 136.58 3513 137.16 22030 139.39 1312 140.97 7736 142.57 665 143.26 61590 144.39 1014 145.12 19170 146.3 5169 147.03 158200 149.08 321200 151.21 19530 153.01 19440 155.12 21370 158.24 9405 159.09 5945 160.97 27990 162.97 155200 164.67 2990 167.72 7397 172.01 21970 173 38790 173.75 1331 175.06 117000 177.28 18970 178.12 2324 178.74 4775 180.93 7443 183.83 2939 185.22 17280 187.02 4738 188.7 6985 191.46 10390 194.68 8733 197.01 13690 197.96 1835 201.12 1411000 203.21 77780 204.97 19110 215.46 2592 216.69 1613 221.21 48800 222.01 3249 224.82 1926 226.02 303 227.13 55080 228.95 9954 229.47 671 239.53 1820 241 3437 243.5 3551 244.55 10750 245.12 46600 253.42 14200 255.12 2139000 260.75 7706 262.85 4731 271.12 14280 273.05 45520 281.27 19230 299.05 410200 314.8 1601 315.39 6418 317.07 219900 END IONS BEGIN IONS SPECTRUMID=130 NAME=(+/-) 5-iPF2alpha-VI (LMFA03110011) SMILES=C(CCCC(O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CCCCC)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2000 COLLISION_ENERGY=18 RTINSECONDS=2.35 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=144 56.9 15750 57.46 3631 59.06 445600 67.19 8602 68.99 44270 71.02 397300 81.08 14040 82.7 6677 83.25 4672 84.51 3221 85.04 47770 87.03 33750 90.73 19810 93.17 18880 95.62 1912 96.92 20570 97.51 4343 98.78 25400 101.35 293 107.1 40790 108.05 76250 109.08 71550 110.68 1604 111.25 24980 112.83 12160 113.41 5396 115.08 6257000 117.05 7010 119.11 3785 121.24 32480 123.08 2148 125.05 19030 127.01 11030 128.95 210100 130.56 425 131.81 8156 133.12 13870 133.86 25510 134.8 13880 136.14 9139 137.19 21430 138.84 10650 141.01 152800 143.11 10470 145.08 2770 147.65 18350 148.49 1296 149.1 23820 149.88 19720 151.08 22550 151.96 2945 152.5 14040 153.18 61350 155.18 37450 157.52 4730 159.53 8482 161.12 91110 162.2 117700 163.05 21630 163.72 12740 165.04 32060 167.01 29020 168.8 829 170.38 10800 171.97 977 173.11 4831 175.17 140500 176.04 6368 177.21 100200 179.42 34630 181.81 3437 185.08 6519 186.94 13010 187.85 26290 188.45 10480 189.18 44420 190 12570 191.05 108300 191.62 2135 193.16 442100 197.32 19420 201.09 566900 203.15 76100 203.75 6268 205.08 20300 205.69 22760 206.34 22050 207.11 14790 212.71 2456 213.33 2268 214.26 5918 216.18 3081 217.19 154800 219.15 1205000 221.07 1829 222.79 2958 223.95 22080 224.68 2089 226.16 5023 226.7 1748 227.22 44550 229.1 88850 230.74 25230 231.38 8681 232.55 14300 235.17 2918 238.85 6145 243.36 24590 245.23 215000 247.14 1132000 253.69 2832 255.12 1235000 257.99 2378 261.11 93000 263.15 898300 265.22 90230 266.84 12100 267.38 5296 269.33 5423 270.97 13190 271.49 3321 273.1 2396000 275.01 7305 275.7 2634 278.68 12720 279.34 41180 281.1 90320 288.58 6646 289.14 187800 291.08 2215000 292.39 2160 294.51 1767 295.32 4102 299.08 1414000 301.22 4795 305.15 3221 307.28 6989 309.09 2222000 317.09 2017000 325.08 3945 325.86 1397 335.08 5442000 345.85 4502 353.13 16350000 END IONS BEGIN IONS SPECTRUMID=149 NAME=8-HETrE (LMFA03050030) SMILES=C(/C=C/C(O)CCCCCCC(O)=O)=C/C/C=C\CCCCC FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+ ADDUCT=[M-H]- PEPMASS=321.2000 COLLISION_ENERGY=18 RTINSECONDS=10.33 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=100 57.03 9875 58.92 33500 62.36 1313 65.18 918 67.03 13170 68.98 3665 79.67 516 82.61 1545 83.15 37970 84.67 5040 89.37 3412 90.84 421 93 33380 94.57 1985 96.84 7529 97.55 408 99.32 3818 101.03 1678 103.14 3459 104.31 2965 104.83 3142 105.44 3043 106.68 853 107.26 11230 108.93 2809 109.46 2416 111.05 221300 113.1 70310 120.82 1852 121.33 5155 123.14 6908 124.08 2581 125.73 1452 127.13 97690 129.14 5236 134.75 581 135.25 6202 136.97 10380 139.06 80700 139.82 5247 149.08 14820 150.93 18550 151.9 1622 154.22 4754 155.33 17870 157.07 11160000 161.01 4333 163.1 7106000 166.11 935 168.03 11620 171.01 561200 177.07 21640 179.48 838 180.96 1056 182.98 84240 183.79 3725 191.03 84960 192.5 4276 195.07 9924 195.86 440 196.51 8290 200.85 3017 202.59 400 204.04 5869 205.12 672700 207.08 3088 210.48 2370 211.29 633 212.17 2433 218.73 2160 220.79 7075 224.7 3531 225.21 12370 230.77 8711 231.29 41400 237.86 5725 238.51 1223 242.86 758 245.48 1607 246.7 4638 247.3 22960 259.15 2237000 262.83 1615 263.39 3493 267.29 18840 268.87 1474 274.75 3028 275.42 5668 277.28 16050 282.96 23070 285.15 173500 287.56 722 292.97 7896 294.73 4012 301.66 3162 303.1 15050000 309.31 961 318.73 2689 319.3 18410 321.14 4375000 END IONS BEGIN IONS SPECTRUMID=131 NAME=5-Oxo-ETE (LMFA03060011) SMILES=C(O)(=O)CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=317.2000 COLLISION_ENERGY=18 RTINSECONDS=10.96 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=142 52.82 815 55.22 1632 56.94 176000 58.98 1777000 64.49 2870 65.04 32210 67.02 58720 69.03 529100 70.99 1283000 77.22 2885 78.61 805 79.12 9239 79.9 4554 80.44 2723 81.05 44700 83.02 410900 85.05 317800 86.58 2848 87.11 15160 89.16 3136 90.55 929 91.13 27120 92.89 47070 94.99 205300 97.07 31710 99.34 7555 103.49 1141 104.09 6039 105.07 44230 105.99 22000 107.05 52050 109.02 2183000 110.19 7861 111.02 537100 112.97 302400 115.03 32410 117.19 2407 119.09 19810 119.94 11830 121.01 246600 123.09 515200 124.99 17750 127.01 7211 127.73 406 129.08 2098000 130.79 14470 131.42 6407 132.24 10010 133.06 41210 133.72 6696 135.13 135600 137.05 63790 139.15 5136 141.09 683100 143.97 4239 145.74 50170 146.9 60910 147.9 15070 149.06 687600 150.11 2967 151.1 13650 152.13 3710 153.02 649100 155.04 624000 156.18 1228 157.57 2817 158.68 1814 159.32 16870 160.29 6035 161.04 110800 161.85 4734 163.11 2511000 164.98 169100 166.02 6463 167.05 523300 168.11 29320 171.73 1701 173.5 14360 175.07 1041000 176.18 19680 177.13 149500 178.99 211300 179.98 3044 181.02 180300 185.03 8326 186.06 1175 187.06 200800 187.92 2568 189.67 7708 190.42 3971 191.61 7363 192.39 19100 194.02 118800 194.79 5624 195.29 30840 196.53 3975 197.25 3578 198.99 10440 201.02 56650 201.61 10680 203.1 4874000 204.27 5807 205.1 180400 206.26 13960 207 16850 208.2 6439 213.75 2387 215.08 1171 217.1 29640 219.01 12360 220.06 29570 221.21 23670 222.05 2658 223.28 1213 225.19 23750 227.13 71760 227.77 8415 229.18 81050 231.17 76860 237.08 12 239.14 150800 241.14 1851 241.97 729 242.51 2339 243.46 19940 245.08 813200 253.36 2603 255.08 842100 257.1 420500 260.96 6360 262.76 7760 271.13 31160 272.05 11930 273.13 2395000 274.95 17460 275.59 851 281.18 13030 299.05 1018000 301.11 2160 314.84 5155 315.5 15640 317.11 4101000 END IONS BEGIN IONS SPECTRUMID=132 NAME=6-keto-PGF1alpha (LMFA03010001) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O FORMULA=C20H34O6 INCHI=InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=369.2000 COLLISION_ENERGY=18 RTINSECONDS=1.42 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=146 51.28 276 56.82 4146 58.83 1006 68.89 3932 70.99 17360 78.68 521 79.69 5801 80.99 25630 83.05 435800 85.36 2923 92.92 1010 93.91 1890 95.06 19620 97.09 25740 98.67 3902 99.25 14940 102.91 2399 105.06 246100 107.04 6068 108.95 6030 113.13 142000 115.1 2409 116.84 674 117.55 1068 120.2 28710 121.07 107700 121.73 394 122.32 5276 123.09 172700 125.03 28740 125.56 2249 126.44 2104 127.06 31540 129.35 312 132.92 9825 133.75 6075 134.75 2784 135.37 22450 137.16 142900 138.85 1753 139.36 15220 143.1 147700 145.06 27950 147.09 10470 148.13 6250 148.99 76710 149.55 1438 152.97 3664 154.64 937 155.35 3324 156.67 865 159.54 202 160.58 3552 161.39 3271 163.11 1100000 164.19 3726 165.11 29790 166.21 2476 167.12 19750 167.63 847 169.14 361 170.53 1457 171.18 7476 173.02 4904 174.85 10410 175.46 4815 176.63 399 179.46 2261 181.01 26220 181.52 1415 183.21 7915 184.05 19850 185.07 1419 185.81 1971 187.1 187100 188.61 5185 189.15 185000 190.06 1082 191.94 10210 192.93 6818 193.79 5499 199.29 2848 203.27 9545 203.85 791 205.1 390200 207.07 1205000 208.11 1711 209.84 15010 212.94 6596 215.07 78830 216.22 291 217.61 1843 218.32 472 223.2 126200 228.81 1420 231.3 5403 233.11 294800 235.12 24830 236.4 1350 245.15 800100 248.76 7048 249.33 14050 250.97 55170 252.19 2161 253.04 12090 261.09 23940 261.6 4505 263.14 281200 267.02 955 267.56 489 268.55 2512 269.07 3205 271.18 114200 272.31 1070 273.09 1207 277.08 2091 278.16 908 279.04 79770 279.58 8842 280.63 6518 281.19 22970 282.87 9115 287.1 18980 289.06 785800 292.77 1222 295.03 2165 297.06 83590 297.75 3121 300.56 5189 303.12 2367 304.99 56740 305.49 285 307.09 427700 313.08 4554 315.11 921200 320.92 1132 322.66 258 323.23 42570 325.1 264100 330.93 7698 333.07 876500 340.38 1073 341.28 2729 351.09 985200 352.09 966 369.09 10120000 END IONS BEGIN IONS SPECTRUMID=133 NAME=6-trans-12-epi-LTB4 (LMFA03020014) SMILES=C([C@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O)/C=C\CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2000 COLLISION_ENERGY=18 RTINSECONDS=6.1 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=140 55.19 2802 56.4 250 57.14 80210 59 1175000 64.94 10640 67.21 3608 69.01 234600 69.59 4286 71.05 1472000 71.94 4044 81.07 194700 83.1 110100 85.15 148500 87.08 7272 91.09 24540 92.98 157900 95.07 128400 96.05 1989 96.78 6292 97.38 3910 98.96 3339 101 646 102.74 326 103.34 3474 104.85 48940 105.45 23360 106.18 7373 107.1 87990 107.63 1446 108.2 2762 109.09 720200 110.98 203900 111.53 18920 112.99 207200 115.26 10740 116.67 2406 117.2 11120 118.88 26890 119.43 3337 120.15 5658 121.1 50980 123.12 1075000 124.25 2567 125.18 8554 128.09 2161 129.05 1511000 131.14 5731 131.64 1285 132.59 5602 133.11 230500 134.26 9256 135.09 499200 137.1 14190 139.17 55890 141.13 184800 142.18 34790 143.11 1285 143.97 5325 146.01 2746 146.64 8837 147.18 4391 149.15 106700 151.15 1570000 152.05 14860 153.09 422600 154.07 2502 154.58 4130 155.13 206900 159.16 107600 159.88 2806 161.08 232700 162.03 2380 163.09 473300 164.07 1775 164.9 40430 165.46 8984 166.6 9343 167.12 188300 168.19 77430 172.6 3097 173.27 4909 173.89 19930 175.15 150400 176.28 1350 177.07 626700 178.25 5631 179.12 184100 179.94 12990 181.05 597700 185.42 1854 186.34 2857 187.83 1016 188.92 4977 189.45 3614 191.98 9591 193.05 2718 193.89 11070 195.07 7319000 197.05 11510 200.83 11240 201.68 11800 203.16 751700 205.05 154200 212.88 4215 214.67 1922 220.96 3189 222.96 5822 224.13 14740 225.09 22130 229.08 13040 232.6 1047 233.2 14200 236.32 1973 238.7 1775 239.25 33840 241.46 2043 245.13 248000 248.98 13410 249.99 409 254.63 3761 255.15 104900 257.09 39010 261.92 884 270.59 2333 273.16 678500 274.4 633 277.04 2558 279.57 2883 281.44 5722 285.19 3011 290.52 6428 291.19 25710 293.22 1179 294.55 12010 299.16 234600 315.31 17450 317.1 2324000 320.19 2358 325.62 3980 335.06 3396000 END IONS BEGIN IONS SPECTRUMID=134 NAME=6-trans-LTB4 (LMFA03020013) SMILES=C([C@@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O)/C=C\CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=335.2000 COLLISION_ENERGY=18 RTINSECONDS=6.03 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=134 55.16 2495 57.04 107800 59.03 1383000 60.49 12360 64.94 29360 66.75 3302 67.28 585 69 228600 69.97 5033 71.05 1808000 76.51 3773 79.44 6631 81.09 289900 82.92 167100 83.45 5287 85.06 208000 86.72 2850 87.29 2198 90.92 36470 91.51 1853 93.02 230500 95.02 113100 97.1 1694 104.04 1251 105.13 92830 105.88 3200 106.39 2430 107.05 138300 109.07 1036000 111.09 239300 113.06 290800 114.84 12810 115.4 3014 117.2 15670 118.63 1856 119.24 3518 120.42 6089 121.14 60740 123.13 1710000 124.44 5474 125.11 2073 127.48 1139 129.09 1741000 130.21 3257 130.96 13590 131.58 357 133.21 227600 134.21 3182 135.1 664300 137.27 45940 139.18 143900 141.1 180600 142.14 49170 143.15 193 144.55 3347 145.06 2473 146.04 11300 146.96 14100 147.57 1918 148.1 11820 149.14 130100 151.15 2143000 153.12 520600 154.23 4271 155.11 200900 155.91 3853 159.06 154900 160.19 900 161.08 345400 162.45 6204 163.12 689500 164.54 1516 165.08 24720 167.08 182600 168.14 106700 172.63 3146 173.37 7135 175.12 175900 176.15 1384 177.03 824500 179 160400 179.86 7074 181.07 853700 185.7 1006 188.31 3264 189.14 7126 192.95 3070 193.9 24650 195.07 9116000 197.15 14580 198.42 12780 200.43 2643 201.16 24410 201.82 4228 203.13 969500 205.05 248600 209.52 4286 217.06 15390 218.84 28440 220.26 4556 221.24 1163 222.76 23360 223.59 662 224.1 14030 224.64 1055 225.14 15330 230.18 7682 231.97 2854 234 1550 238.7 4419 239.23 37390 241.17 7421 243.2 7221 245.14 354400 251.39 2712 255.17 246100 257.15 108700 258.77 1403 263.09 2578 265.51 1959 268.62 2940 273.16 1010000 275.14 23050 280.92 1131 285.79 2914 291.14 60900 296.99 2537 299.15 266000 304.66 7053 305.37 506 308.55 3403 317.1 2424000 332.83 312 335.13 4251000 END IONS BEGIN IONS SPECTRUMID=150 NAME=8-iso-PGE2 (LMFA03110003) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2000 COLLISION_ENERGY=12 RTINSECONDS=2.57 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=101 58.93 2450 66.98 18450 80.9 7462 84.72 2460 85.26 19070 86.76 1676 95.05 53080 104.63 17340 106.82 3759 107.45 8673 109.17 116200 112.7 3788 113.33 33920 114.91 1225 117.25 2097 118.06 1003 119.26 2691 120.07 2771 121.29 27310 123.14 5749 125.17 11320 135.01 58910 141.24 17550 141.92 1531 142.99 9519 144.64 5755 145.34 12030 147.03 4571 149.46 1300 154.74 651 158.69 1236 159.28 20230 159.8 9302 161.44 9995 163.02 86250 163.58 270 165.32 10110 171.2 8454 172.14 35980 173.09 27850 174.04 75520 174.99 309500 176.2 10550 177.04 6092 179.28 1891 183.53 1191 184.07 7280 184.93 32590 185.54 2427 186.31 8343 189.1 3727000 191.35 28490 192.31 2412 192.99 311 195.16 38050 197.02 16890 197.56 3461 198.84 4500 200.74 3563 204.32 24510 205.9 14190 206.4 40710 207.14 143000 209.06 43220 215.15 21980 216.48 6882 217.22 149200 219.1 55570 220.83 1895 221.37 47420 222.9 6990 227.76 4582 229.07 12060 230.14 12400 231.03 30260 233.09 2245000 235.16 178000 240.92 5556 243.38 4753 244.44 11980 245.03 3781 248.56 3378 249.93 2086 252.81 9899 253.35 424 256.02 6709 260.74 9501 265.04 1822 271.12 13080000 275.2 18580 287.4 1308 289.14 299400 297.2 28630 299.45 7403 314.02 4436 315.1 18130000 320.89 5923 329.12 2112 333.08 14350000 339.14 12000 351.1 4101000 END IONS BEGIN IONS SPECTRUMID=135 NAME=7(8)-EpDPE (LMFA04000034) SMILES=C(CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21(25-20)18-15-13-16-19-22(23)24/h3-4,6-7,9-10,12-15,20-21H,2,5,8,11,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,14-12-,15-13- ADDUCT=[M-H]- PEPMASS=343.2000 COLLISION_ENERGY=15 RTINSECONDS=11.09 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=144 55.04 602 56.98 66520 58.91 95640 60.45 2504 61.42 5053 64.79 9603 67 69390 69.09 41540 70.99 17140 73.29 1961 78.93 6216 79.98 22140 80.93 70970 82.97 80120 84.95 23900 85.48 920 88.93 2303 91.09 159100 93.07 177200 95.02 198800 96.14 3580 97.06 289900 98.95 12220 101.05 17180 103.96 355 104.69 8520 105.37 22160 106.28 4271 107.07 389200 107.98 3480 109.08 5386000 110.99 167800 111.59 3110 113.08 2210000 115.19 17520 117.01 22610 119.1 122700 121.1 629700 122.06 4302 123.13 165700 125.22 43670 127.12 3340 131.05 35520 131.64 2674 133.1 145300 133.8 2501 135.15 1954000 137.17 48660 138.61 1457 139.13 58440 141.1 1014000 143.1 19450 144.16 2394 144.68 1988 145.26 43880 147.08 416400 149.14 236600 150.67 7121 151.28 8849 154.13 49320 155.15 33140 155.96 4768 157.14 103000 158.58 12080 159.11 64690 160.04 11450 161.13 235700 162.07 23380 163.11 143800 165.19 43610 166.06 4053 169.24 19570 171.53 3535 172.29 1443 173.12 222100 175.05 216900 176.17 14540 177.51 3133 181.07 53320 183.13 69870 184.34 29440 185.29 4951 185.98 4987 187.08 11340 187.61 1046 189.14 3191000 191.2 57810 195.27 11010 197.95 2907 198.59 12230 200.27 1818 201.13 853400 202.26 3581 203.17 102300 204.96 17190 207.24 34160 209.04 9933 213.13 4391 217.01 35490 217.66 1279 221.42 5802 222.91 5126 223.97 1513 224.88 6185 226.36 2979 227.16 374700 229.09 36360 229.93 180700 230.48 59290 231.27 5536 240.31 2722 242 3484 243.17 175600 244.47 28560 245.2 537900 246.63 18590 247.37 9757 250.51 3263 253.12 3094 257.01 10930 257.87 9334 260.49 3362 265.57 7949 269.49 13990 270.95 80890 271.64 3101 275.46 527 279.2 5490 281.14 2106000 283.38 9582 283.91 3048 286.77 11270 289.42 2879 295.42 9436 297.04 11680 299.12 914500 306.83 10140 307.65 2734 309.25 3448 313.16 4115 314.79 1107 325.17 127400 328.81 8414 343.11 227900 END IONS BEGIN IONS SPECTRUMID=136 NAME=7,17-DiHDPA (LMFA04030019) SMILES=C(CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-12,16-17,20-21,23-24H,2,4,9,13-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,16-11+,17-12+/t20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=361.2000 COLLISION_ENERGY=18 RTINSECONDS=6.29 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=177 54.99 1505 57.05 22980 59.08 30830 61.24 6905 65 7935 67.12 62330 69.01 22280 72.89 4576 76.86 1349 81.17 46270 82.52 6982 83.21 36750 84.91 9263 85.5 539 88.65 766 89.41 3383 90.99 52270 93.01 178000 95.08 72340 97.07 1251000 99.22 33000 103.92 1409 105.12 75140 107.16 149900 108.22 4365 108.88 83880 109.51 1517 111.1 467900 113.24 75220 114.22 4536 114.97 9087 116.95 66780 117.52 10620 119.11 1235000 121.12 372700 123.07 44840 124.66 14690 125.19 156900 126.88 6147 128.81 3528 130.05 35500 131.03 63070 131.85 3597 133.1 416300 133.65 8852 134.24 1047 135.14 295300 136.59 10740 137.17 146700 138.66 10670 139.23 104200 140.67 1079 141.26 46120 143.14 4840000 144.73 6871 145.31 78460 146.06 672 147.14 972100 148.29 59570 149.07 260100 150.66 1846 151.18 114200 153.07 22790 153.73 2112 154.95 5765 157.09 918600 158.25 25410 158.97 40550 159.51 8130 161.15 207800 162.03 1458 163.08 205400 165.06 62820 167.08 54280 169.04 231300 171.84 21600 173.04 556800 174.26 15060 175.23 262900 176.21 362 176.72 5800 177.28 67760 178.04 529 179.17 4546 181.04 143400 183.08 197600 184.53 11450 185.36 35970 186.09 5698 187.07 125000 187.63 6788 189.2 377700 190.21 1998 191.11 13750 192.62 11670 193.25 22260 195 118100 195.91 2518 197.43 2091 198.01 23090 199.12 4630000 201.12 3162000 202.45 2276 203.04 102200 203.82 20920 204.66 864 205.29 22450 207.07 45290 209.05 68080 209.6 2751 211.04 33570 213.42 30500 214.23 16440 214.95 7656 215.62 1509 217.14 92410 219.16 157200 220.04 7830 220.97 18730 221.62 7428 222.26 9116 223.16 37280 225.96 12630 227.17 598400 228.2 2860 229.18 304700 230.49 809 231.14 107900 232.77 22770 233.38 1670 235.13 32500 237.12 13200 238.54 4162 242.66 8451 243.44 18660 245.1 1542000 246.26 7253 247.04 356600 249.19 153700 252.55 3496 254.1 5156 255.13 47050 263.14 2299000 264.19 16980 265.07 118600 265.63 16980 268.86 16220 269.73 2452 271.04 8978 273.03 179500 274.01 767200 276.99 20060 278.76 4229 281.14 4614000 285.15 1457 289.18 9083 291.15 75310 291.75 62370 292.34 128300 294.46 2487 294.98 14550 297.43 4460 299.09 383300 305 2668 306.68 15120 307.45 12240 309.05 1713 315.09 12220 318.94 3857 322.97 18810 325.16 1286000 343.12 2854000 344.91 1741 350.79 1450 358.78 2668 359.51 3384 361.13 1185000 END IONS BEGIN IONS SPECTRUMID=137 NAME=7,8-DiHDPE (LMFA04000039) SMILES=C(CC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(23)21(24)18-15-13-16-19-22(25)26/h3-4,6-7,9-10,12-15,20-21,23-24H,2,5,8,11,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,14-12-,15-13- ADDUCT=[M-H]- PEPMASS=361.2000 COLLISION_ENERGY=18 RTINSECONDS=8.33 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=178 52.81 1615 55.19 8362 56.62 7872 57.17 36970 57.98 278000 59.03 153000 60.85 11530 61.38 288 64.94 5977 66.91 26220 67.5 982 69 64470 69.5 3492 70.61 3506 71.18 74630 72 6645 73.05 1622000 74.55 5244 75.08 6282 78.94 4448 80 76550 81.02 80560 82.78 31070 83.45 45730 84.34 11990 85.18 33980 86.98 31340 87.58 3904 88.99 632 90.91 132200 93.08 154300 94.97 131400 95.53 6134 97.09 2140000 99.04 283000 100.94 23560 101.51 3231 105.26 35970 107.08 330200 109.07 4331000 110.51 10190 111.09 227200 113.08 5039000 115.13 14570 117.3 9244 119.12 28400 119.65 1679 120.17 726 121.11 331000 122.21 238 123.19 134000 125.17 524600 126.12 2169 127.12 3920000 128.92 13670 129.85 1581 131 11280 132.23 440 133.16 106300 135.15 856200 136.69 4711 137.21 74000 138 1937 139.13 52690 141.1 1427000 143.12 282500 144.57 2884 146.27 700 147.18 191300 148.03 745 149.14 151500 149.99 1951 151.16 63350 153.09 1024000 154.17 23340 155.03 7316 157.07 136800 157.85 2067 159.02 27170 160.27 10980 161.16 227000 162.17 484 163.12 174300 164.92 32630 166.93 12810 167.46 1991 168.44 1539 171.07 2410000 172.22 5032 173.09 98030 173.61 1179 174.25 7061 175.03 122500 175.59 21540 176.41 4488 177.12 4995 179.05 16710 179.94 4079 183.03 92240 184.25 2584 185.74 4525 187.19 34520 189.15 3540000 190.78 6103 191.41 7248 195.62 10880 198.17 15530 199.05 14730 199.68 486 201.15 401500 203.17 65480 204.92 4034 206.04 400 206.87 30930 207.41 5316 209.15 25290 210.97 1299 212.09 11060 214.79 6987 215.55 1515 216.38 2612 217.17 112500 218.12 3527 219.12 199600 220.8 6142 221.43 15670 223.4 5523 224.3 7488 227.04 133200 227.66 30020 228.62 1361 229.24 25610 230.23 132900 231.27 4794 231.9 859 233.74 418 240.17 1582 241.06 4654 243.12 126300 244.66 14810 245.21 338100 246.22 1306 247.12 110700 248.05 25020 249.06 2384 253.35 25680 255.16 14370 258.32 4597 262.92 14480 263.45 3386 265.56 10480 269.09 11740 271.13 50680 274.19 12740 279.22 953 281.16 1135000 283.25 11110 287.19 12340 288.75 836 289.37 4341 290.76 11290 296.76 23230 297.35 14400 299.11 604100 305.63 3061 315.18 85220 317.15 49740 321.46 4299 323.26 3930 325.1 123800 333.39 2805 341.49 936 343.15 758000 346.57 4130 347.54 877 356.74 2914 359.3 2938 361.14 6012000 END IONS BEGIN IONS SPECTRUMID=199 NAME=TXB3 (LMFA03030006) SMILES=C([C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)C/C=C\CC)/C=C\CCCC(=O)O FORMULA=C20H32O6 INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 ADDUCT=[M-H]- PEPMASS=367.2000 COLLISION_ENERGY=12 RTINSECONDS=1.57 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=102 57.16 17880 58.77 4972 66.73 3371 69.15 31190 81.24 3700 83.81 583 84.73 3110 95.08 41070 97.1 43940 107 9739 108.68 4268 109.35 271 110.72 6919 111.39 7899 113.15 9786 115.31 15970 116.74 2987 118.68 4699 121.11 11360 123.15 13110 125.12 351100 126.78 1134 127.49 24080 129.18 10300 130.83 3973 133.08 68700 135.41 10130 137.31 5436 138.93 6314 140.9 58740 141.44 18480 147.49 1962 149.43 40520 151.13 424700 153.17 5600 156.86 8247 159.14 233000 163.12 98580 165.53 2091 167.14 239300 169.07 113900000 170.68 17730 171.27 61320 173.02 44380 177.04 3616000 183.04 22600 186.03 3422 186.92 27810 187.72 4089 189.07 95940 191.12 365900 193.5 3923 195.07 82240000 196.97 10870 199.21 19860 200.3 1233 200.82 6635 207.06 47390 207.59 4010 210.58 587 213.44 5106 214.8 13300 215.48 3078 217.02 80930 217.63 6297 218.37 3307 219.11 137400 221.14 22690 222.46 1674 225.06 5076 227.57 3393 231.13 38200 233.09 218700 234.79 22480 235.33 258900 236.22 69980 238.45 2376 243.07 135800 250.96 37830 251.56 7230 257.79 7257 258.78 14150 261.07 176800 261.92 108900 269.17 191000 272.56 6720 275.32 10980 276.89 73780 277.74 2160 287.06 2317000 292.88 26310 295.04 288200 298.81 2852 302.94 18070 305.07 2328000 313.06 2257000 320.69 556 323.06 15530000 331.06 1629000 349.13 1110000 356.85 2686 367.1 27290000 END IONS BEGIN IONS SPECTRUMID=138 NAME=(+/-)-7-HDoHE (LMFA04000025) SMILES=C(CC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2000 COLLISION_ENERGY=15 RTINSECONDS=9.99 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=133 57.08 35990 58.98 103500 65.07 6957 67.13 53540 68.83 39710 70.87 8111 71.53 759 79.22 25020 80.95 12270 83.01 21060 84.53 4068 85.06 21940 88.64 1835 91.05 52600 93.04 325100 95.02 108100 97.1 595900 99.23 2260 101.18 12740 104.03 2990 105.21 45290 107.08 246800 109.07 106200 111.11 89390 113.11 1596000 115.05 14800 117.07 36670 119.09 273500 121.11 532900 122.55 453 123.27 29180 129.9 2917 131.01 78190 131.63 18610 132.32 4234 133.12 363400 134.02 5539 135.17 306200 137.11 50440 139.21 23120 141.12 4126000 143.03 92400 144.97 83210 145.52 21110 147.15 315500 149.14 320900 150.71 1879 151.26 7640 152.75 8786 155.09 21580 156.99 73770 157.54 34630 158.47 3005 159.08 108100 161.09 253700 163.16 231500 164.21 23040 165.11 47610 166.23 2463 169.27 20540 171.13 3269 172.37 4635 173.11 248300 175.19 372900 176.8 26060 177.37 13290 178.91 676 180.99 42720 182.85 42880 183.74 27680 184.52 8969 185.72 2633 186.31 4596 187.08 10640 189.12 601300 190.85 8637 191.36 474 194.98 4465 195.6 3251 197.76 25280 201.17 3195000 203.15 134400 205.05 22760 207.16 2665 209.08 24000 211.1 20230 212.33 7121 213.25 12380 216.84 37880 217.42 6582 221.72 557 223.42 694 226.09 2180 227.14 948500 228.92 73820 229.55 10950 230.24 184200 234.5 5947 236.59 312 237.15 5046 240.26 14640 245.19 459900 246.72 15810 247.3 49870 247.9 8248 252.18 5936 253.02 23880 254.49 2033 257.23 25500 261.63 3876 264.96 37740 267.8 1046 268.69 571 269.39 2227 271.24 3633 275.09 377 279.67 4727 281.15 8544000 283.45 8692 284.2 4692 286.19 3237 287 4524 289.19 10880 297.12 2731 299.15 527600 300.31 4149 301.19 3734 304.94 5234 307 29500 314.89 16940 325.1 880100 326.47 5249 343.15 2242000 END IONS BEGIN IONS SPECTRUMID=139 NAME=(+/-)8,9-EpETrE (LMFA03080003) SMILES=C(C1OC1C/C=C\CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=319.2000 COLLISION_ENERGY=18 RTINSECONDS=11.18 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=130 53.08 611 57 42400 57.96 1980 58.94 133100 61.15 2691 63.07 6037 64.8 2402 65.43 599 67.03 68170 69.04 2140000 71.06 62770 72.7 5145 77.14 224 78.76 4109 79.82 4584 80.9 28750 81.46 2701 82.04 4333 82.99 85500 84.93 113900 86.89 421 92.95 43220 95.01 126200 96.94 41070 98.97 10790 100.81 6677 101.4 1807 102.24 1490 105.09 52210 106.27 5882 107.11 86880 108.99 285500 111.02 586100 113.06 19300 114.67 2606 115.2 7605 117.09 82650 119.08 15370 120.02 1141 121.05 50880 123.07 1243000 125.08 118000 127.09 1309000 131.53 2012 132.63 1441 133.17 24490 133.93 767 135.08 75050 137.06 203300 139.12 388800 144.16 154 144.75 4731 145.36 258 145.87 4102 146.64 4391 147.16 7476 148.16 2665 148.95 138300 150 1620 151.16 524200 152.99 2422 155.04 1332000 157.28 365 158.26 2360 159.32 6128 160.19 4490 161.08 92010 161.97 9600 163.1 1120000 165.09 67600 167.04 705100 168.12 29810 169.03 37990 171.09 54220 171.86 351 172.41 2265 173.35 2853 177.18 135200 179.08 976400 180.95 37610 183.05 10130 189.09 37640 189.85 1819 191.03 100500 191.69 7452 192.21 19000 193.08 43800 199.97 2891 203.16 586600 207.1 56130 207.64 3601 212.16 1054 214.48 5710 218.52 1047 219.1 40040 221.15 167400 223.16 12860 224.31 1234 227.23 3546 229.15 129800 232.39 4748 233.71 1985 238.34 1719 240.82 83 243.24 4241 244.99 11230 245.74 8005 246.66 1985 247.21 37190 255.53 4979 257.17 1393000 262.77 687 263.34 23290 264.98 2707 266.73 313 272.61 1354 273.16 24020 273.73 932 275.13 392600 276.32 817 283.18 46890 288.16 2464 289 2470 291.08 63930 294.72 4017 298.53 5281 301.09 683500 303.55 1505 317.35 2475 319.12 776800 END IONS BEGIN IONS SPECTRUMID=736 NAME=13,14-dihydro-PGE1 (LMFA03010144) SMILES=[C@H]1(CC[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H36O5 INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h15-17,19,21,23H,2-14H2,1H3,(H,24,25)/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=355.2490 COLLISION_ENERGY=-30 - -38 RTINSECONDS=10.36 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=18 113.0535 130910 127.0603 83455 163.0698 189270 165.0112 210360 190.9363 104550 193.1341 417270 209.0882 192360 211.0149 177640 221.0767 282360 230.912 99636 237.091 1172400 275.1152 112550 294.9686 70909 311.0182 67273 317.1452 31455 319.1514 718180 335.1237 204000 337.1773 6284700 END IONS BEGIN IONS SPECTRUMID=140 NAME=8,12-iso-iPF2alpha-VI (LMFA03110354) SMILES=C(CCCC(O)/C=C/[C@H]1[C@@H](O)C[C@@H](O)[C@H]1C/C=C\CCCCC)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2000 COLLISION_ENERGY=18 RTINSECONDS=3.56 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=151 56.99 33280 59.04 361900 67.05 4541 69.02 62390 70.98 219600 73.32 548 79.99 1322 80.98 16440 82.55 3621 83.11 47670 85.02 10540 86.71 10670 87.41 3425 88.89 1339 90.54 2288 91.16 7666 92.79 6751 93.33 420 94.01 4070 94.71 18000 97.12 13840 98.05 8646 99.12 40830 100.92 23320 101.55 4867 102.73 2183 106.09 2672 106.94 6761 108.08 68850 109.03 84550 111.07 25920 111.76 2023 113.01 65990 115.06 7627000 118.8 8602 119.38 1960 120.15 4274 121.04 59370 121.73 3236 122.55 6344 123.3 15890 123.99 1592 125.17 31190 127.08 19760 129.01 375500 134.23 3096 135.89 411 136.8 1361 137.36 32370 139.35 11290 141.09 106300 143.87 5204 145.22 16450 146.3 6167 147.07 18130 148.11 7087 149.26 29870 151.18 47230 152.4 3007 153.16 103800 155.02 54730 155.63 9392 159.42 9928 160.21 4099 161.04 135800 161.73 18700 162.29 83580 163.07 50730 163.65 3344 167.11 78200 168.86 2769 172.28 3269 173.92 27030 175.11 156100 175.95 3860 177.06 121200 177.9 1724 178.49 2140 179.09 27350 180.09 5943 181.43 3316 183.2 5401 185.52 2502 187.51 1993 188.08 2273 189.89 19550 191 82160 191.52 6636 193.19 510400 195.15 4560 197.18 5164 199.82 3916 201.1 739700 203.09 166600 203.61 14640 205.1 83720 205.91 14190 207.32 3557 210.69 476 213.2 33880 214.36 4410 215.15 14980 217.11 143200 217.96 14170 219.16 1728000 223.83 2655 227.01 29590 229.12 72620 230.59 12930 231.33 28610 232.46 15910 233.29 15670 235.24 9052 238.97 440 242.08 17430 243.11 11210 244.25 11040 245.1 141700 247.15 1245000 253.18 16740 254.2 4337 255.14 1635000 256.86 11890 257.43 1679 258.41 620 261 79100 261.66 10810 263.14 633900 265.16 53040 269.97 1069 271.38 19960 273.13 3774000 275.23 10640 278.96 87480 279.54 2526 281.13 133000 284.61 6339 287.04 23740 289.12 228000 291.07 2338000 299.07 1837000 302.92 6868 305.53 4356 307.15 43130 309.08 4347000 314.96 27930 317.1 3321000 333.4 182 335.08 4468000 350.73 4021 353.12 28380000 END IONS BEGIN IONS SPECTRUMID=141 NAME=8,12-iso-iPF3alpha-VI (LMFA03110351) SMILES=CC/C=C\C/C=C\C[C@H]1[C@@H](/C=C/[C@@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b4-3-,7-6-,13-12+/t15-,16-,17+,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2000 COLLISION_ENERGY=18 RTINSECONDS=2.47 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=145 56.99 5134 59.04 207500 61.06 1047 63.4 1747 65.16 5515 66.97 9236 68.89 42540 70.98 136100 79.13 24610 80.91 16430 83.01 47260 84.89 45840 85.61 5997 86.79 2661 87.36 1872 89.14 2525 91.11 30260 95.04 130900 97.25 18160 98.24 1288 99.21 519 101.15 4520 104.73 11310 105.47 1826 106.28 7505 107.23 21730 108.15 23290 108.93 34330 109.52 27390 110.99 11870 113.15 32210 115.09 3934000 116.92 8224 118.96 15780 119.56 4280 120.97 10160 123.12 24490 125.18 15600 129.1 282000 130.14 6619 131.33 11720 132.97 45360 134.11 46140 135.2 21370 136.84 27690 137.47 17680 139.38 2073 141.18 129100 143.56 2038 145.2 51940 146.78 2653 147.38 14590 148.12 2075 149.12 45740 149.69 5001 151.33 35630 153.17 31150 154.88 9232 156.92 44480 158.03 9782 158.97 12490 159.97 4288 160.54 1410 161.14 63770 161.84 4387 162.34 7438 162.9 41990 163.42 4945 164.19 1569 165.18 65500 167 17330 168.7 917 171.88 5110 173.08 199500 174.33 3735 175.05 149100 175.8 3836 176.3 19090 176.91 29490 177.46 6830 178.64 5555 180.52 7058 181.28 51870 182.46 5966 185.48 7577 186.21 3375 187.9 21330 189.11 60610 191.11 324900 192.93 11700 197.08 8634 199.12 376800 200.97 23660 201.66 11300 202.48 556 203.09 21720 204.82 11670 205.63 18080 206.39 12980 207.94 3616 208.44 2334 210.99 15820 213.1 17660 215.06 100500 217.18 702100 218.85 2007 221.64 2258 222.23 25900 228.47 8960 229.17 16590 230.39 6866 235.16 1702 238.34 10370 241.12 19530 242.65 15340 243.22 43950 243.93 4087 245.13 915800 250.58 13630 253.15 817900 256.66 13180 259.16 41670 260.61 4578 261.18 174200 263.29 4794 269.47 6062 271.15 1553000 276.79 14650 277.38 13010 279.06 78240 283.03 18560 284.75 2490 286.86 9844 289.02 838900 295.2 10280 297.08 498400 303.1 2820 305.38 3896 307.12 1340000 310.6 695 313.06 11270 315.11 749300 331.5 270 333.08 1282000 351.14 8429000 END IONS BEGIN IONS SPECTRUMID=142 NAME=8,15-DiHETE (LMFA03060109) SMILES=C(CCC/C=C\CC(O)/C=C/C=C\C=C\C(O)CCCCC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+ ADDUCT=[M-H]- PEPMASS=335.2000 COLLISION_ENERGY=18 RTINSECONDS=5.65 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=151 54.9 5389 56.97 255900 58.98 84930 64.61 3097 65.2 21680 66.61 330 67.17 41710 69.09 75950 71.04 36460 72.92 4131 80 6750 81.04 229200 83.05 125400 85.08 66760 90.91 50830 93 265600 94.87 85560 95.53 9859 97.06 149000 99.12 116600 100.9 2341 101.4 6644 104.01 4368 105.11 48430 105.93 10360 107.06 246600 109.07 874600 111.08 1567000 113.1 2227000 115.02 2696 116.73 1727 117.25 1502 119.09 110000 121.07 170300 123.16 489400 125.11 398600 126.15 6443 127.11 2930000 129.25 12700 131.09 5551 133.11 50420 133.83 3115 134.35 84840 135.14 243100 135.91 13170 137.13 211700 139.11 497200 140.89 24780 141.51 5317 142.85 2867 143.66 486 145.24 39810 145.92 10850 147.09 174200 148.07 18820 149.12 188400 150.26 2522 151.23 255000 153.04 131800 155.11 3043000 159.13 42230 159.97 7530 161.13 142100 161.88 18210 163.17 1400000 165.07 145200 166.96 21490 169.06 550000 171.09 495300 172.22 477 173.14 422000 175.17 169800 175.97 15000 177.02 251300 178.25 11710 179.14 977900 180.68 31620 181.29 19970 184.63 2085 188.15 14600 188.95 80360 190.1 815900 191.08 1701000 193.08 783300 195.03 244700 195.86 4510 197.12 233400 199.03 10970 201.03 30520 202.2 6447 203.12 104500 203.92 3685 205.06 153300 205.78 17700 206.95 62980 208.15 2980000 209.41 3874 212.83 3556 213.47 1152 217.16 535900 219.11 372800 221.07 1272000 222.48 6243 223.01 51620 223.53 2085 229.59 527 232.41 6591 233.11 4947 233.62 2002 235.11 2044000 239.08 35850 239.65 4144 241.42 13260 243.14 9870 244.25 624 245.15 76710 247.1 92680 248.56 1794 252.94 13150 253.48 4251 255.27 176400 257.38 35900 259.2 21870 261 18450 262.56 5844 263.18 30890 264.21 32240 265.13 23400 267.48 7482 271.07 30010 273.19 1815000 274.43 6556 275.63 7058 279.28 7437 280.99 5556 289.24 38210 291.14 674800 293.4 7700 296.58 563 299.11 361100 299.66 11170 301.31 4902 302.74 1439 304.9 13760 307.1 48340 307.85 2291 314.48 383 317.14 3924000 322.92 3745 333.36 999 335.13 5995000 END IONS BEGIN IONS SPECTRUMID=143 NAME=8,9-DiHETE (LMFA03060076) SMILES=C(CCC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b4-3-,7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=335.2000 COLLISION_ENERGY=18 RTINSECONDS=6.64 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=136 53.07 1460 54.93 9911 56.86 40380 57.72 157800 58.33 73600 59.02 179900 61.05 49970 66.61 1075 67.17 39200 69.09 437800 71.03 202400 71.78 8707 73.05 2236000 79.82 5857 80.98 52790 83.05 130500 83.58 11510 84.99 130700 86.99 70970 87.54 2653 90.84 8280 91.35 2722 93.06 89820 95.04 183700 97.03 50360 98.77 56780 99.46 14610 105.12 113200 107.07 96300 108.29 7018 109.06 323200 110.07 311 111.1 4608000 112.35 3848 113.16 412800 114.84 8786 115.48 2717 116.77 7161 117.35 8789 121.22 719700 123.11 3496000 125.01 202900 127.13 8376000 128.95 31640 129.48 1659 130.4 1340 132.83 26220 133.42 15810 135.16 282200 137.05 112200 137.62 27170 138.18 2802 139.13 1250000 140.17 4342 141.12 3125000 144.89 1207 145.89 6387 147.13 31260 147.66 264 149.15 3049000 150.27 20360 151.2 42070 155.08 3359000 157.08 1429000 158.39 2457 160.1 912 161.19 755700 162.22 1842 163.25 268400 165.17 31350 167.04 1141000 167.92 10170 168.85 5673 169.49 7404 170.94 115300 171.49 1780 172.44 17250 175.13 33770 177.07 322900 178.09 5702 179.18 485600 181.19 2900 183.15 44140 183.9 3523 185.06 7518000 187.83 7247 188.97 224400 190.16 508800 191.26 981 195.04 81160 195.57 4571 196.24 3830 197.11 52560 199.24 5334 201.08 218400 203.51 28070 204.94 47660 205.5 7360 207.09 242000 207.98 3924 212.07 506 213.34 15050 216.67 3045 217.33 15530 219.21 74670 221.17 23330 221.75 3180 223.23 47420 229.1 18050 236.35 8698 239.19 6991 240.5 7433 241.23 1208 243.25 12040 245.18 24700 250.53 504 253.48 576 255.15 1718000 261.64 7058 262.15 305 263.48 5824 265.9 4671 271.2 41020 273.11 703100 277.13 3806 281.09 13540 287.54 732 289.17 126900 290.23 4171 291.07 7583 291.76 2244 299.07 622800 299.72 9705 317.13 2751000 333 9508 335.12 10670000 END IONS BEGIN IONS SPECTRUMID=194 NAME=Tetranor-PGEM (LMFA03010032) SMILES=[C@H]1(CCC(=O)CCCCC(=O)O)[C@H](O)CC(=O)[C@@H]1CCC(=O)O FORMULA=C16H24O7 INCHI=InChI=1S/C16H24O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-13,18H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,13-/m1/s1 ADDUCT=[M-H]- PEPMASS=327.2000 COLLISION_ENERGY=12 RTINSECONDS=0.7 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=77 57.24 1725 62.05 1026 64.03 1082 82.79 4279 83.32 1160 104.01 702 108.93 6883 110.61 1751 111.45 320 112.81 303 118.57 1751 122.99 3678 124.61 686 125.15 5384 129.15 8772 130.58 1360 135.1 6763 143.15 26300 145.04 6625 147.01 4369 148.86 4672 149.46 1389 150.36 1693 152.99 2712 154.95 10580 157.69 1718 159.08 2378 162.66 7077 163.24 29500 164.68 709 165.28 6985 166.98 482 169.03 5063 171.47 425 176.53 1467 181.06 5376 185.33 1804 186.06 3713 187.31 3003 189.18 3282 190.72 5802 191.3 3421 194.99 16370 203.02 7897 205.08 9871 206.99 59310 208 3486 209.52 1891 216.52 1548 217.38 5113 225.05 8415 228.69 12230 229.34 27670 231.24 3238 234.07 4625 235.08 17200 236.92 20940 242.61 18760 247.11 52920 248.97 14880 251.98 3595 259.07 3043 261.02 5161 262.19 3505 264.94 24250 265.68 6488 266.88 543600 268.5 1790 272.47 2928 273.04 60380 274.49 561 287.39 1869 291.01 577500 294.32 3195 298.68 3222 308.97 13830000 326.92 198800 END IONS BEGIN IONS SPECTRUMID=144 NAME=(+/-)8,9-DiHETrE (LMFA03050006) SMILES=C(C(O)C(O)C/C=C\CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=337.2000 COLLISION_ENERGY=18 RTINSECONDS=8 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=131 55.33 3704 56.68 20760 57.21 3668 57.95 224900 59.08 149900 60.94 14030 61.45 999 65.35 3904 66.77 15640 67.43 506 69.01 389900 71.04 130500 72.12 537 73.04 1762000 76.94 849 79.9 15670 80.74 1467 81.67 21360 83.1 141900 84.07 14500 84.66 28450 85.28 81220 87.02 50760 91.23 20200 95.09 107300 96.65 2342 97.24 7538 98.59 7643 99.25 42770 100.8 3178 101.45 5234 105.1 71780 105.83 13650 107.12 51780 108.53 9995 109.11 209700 111.09 3665000 113.08 369700 114.79 1751 119.87 2106 121.02 68050 123.11 3134000 125.04 99810 127.12 7373000 128.93 30310 129.45 4278 134.02 5513 135.05 19790 137.09 142100 138.24 8574 139.1 886900 140.19 9456 141.13 2850000 147.5 412 149.12 96430 149.74 968 151.17 656200 152.82 16680 155.08 2403000 157.12 1040000 160.98 18750 161.72 2018 163.08 391000 164.33 6281 165.2 102700 167.11 1008000 168.33 50830 169.1 14470 170.71 5401 171.25 113200 172.17 2581 172.97 45080 173.57 10190 175.06 11740 177.19 79960 179.11 733800 181.12 551300 183.07 16540 183.83 4744 185.06 4415000 187.16 3946 190.28 243 191.05 409300 192.01 91970 193.2 5913 197 11090 197.63 1265 203 240500 203.51 25020 207.65 7761 209.12 665000 210.18 1538 214.99 9922 219.07 34160 219.64 2150 220.28 547 221.12 85350 221.75 2845 223.18 33820 225.16 39980 227.53 3411 229.08 64020 232.04 4148 236.32 1343 239.27 3816 241.13 754 246.74 2437 247.86 1091 250.6 4029 251.21 3129 253.48 858 257.15 1028000 261.18 6698 263.13 1846 266.54 3106 273.2 71080 275.18 820200 279.3 778 283.29 13920 291.13 168500 293.02 19790 295.15 3884 298.76 1418 301.11 1209000 306.91 3222 307.45 1231 317.58 7624 319.1 5124000 334.71 6026 335.22 1995 337.15 16990000 END IONS BEGIN IONS SPECTRUMID=145 NAME=8-F3t-IsoP (LMFA03110355) SMILES=C(CCC/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2000 COLLISION_ENERGY=18 RTINSECONDS=1.57 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=158 55.07 1151 57.1 10810 59.06 24410 60.92 2488 65.05 11870 67.1 13840 68.75 3635 69.28 14320 71 36320 78.73 6350 79.83 4907 81.03 30010 83.15 86340 84.84 17520 85.46 4017 91.01 3857 91.53 4973 93.16 56330 95 73260 96.7 1517 97.44 6843 102.94 4390 103.63 3952 105.02 22240 105.95 11830 107 24840 107.93 88600 109.04 259400 110.06 1185000 111.07 1172000 112.9 21180 113.51 1034 115.15 15980 117.24 3404 119.04 70010 121.01 42110 123.12 209100 124.42 4619 125.18 67910 127.16 4121000 128.88 19180 131.13 26700 133.09 374600 134.18 21880 135.09 101300 136.14 161600 137.1 139800 138.07 9979 138.77 5281 139.53 13560 143.22 7408 144.4 4472 145.17 2053 145.91 24770 147.14 2838 148.13 21830 149.18 185900 150.26 6693 151.08 273000 151.75 44750 152.54 7020 153.23 71750 155.09 5403000 159.13 1958000 160.13 3332 161.18 722300 163.2 210100 163.72 12130 165.08 41860 165.66 7187 167.15 27290 169.1 68290 170.65 22060 171.24 237100 172.12 7592 173.25 33510 174.09 8522 175.02 30120 175.86 7072 177.15 945200 179.17 958300 180.13 173100 182.4 1831 183.04 11780 184.91 25630 185.43 9800 187.28 37330 188.39 1553 189.08 50600 191.07 163600 191.7 715 193.01 44200 195.07 250200 197.21 14680 197.91 11080 198.93 101200 199.47 12770 200.13 6258 201.06 42970 201.96 28390 202.96 29650 205.09 247900 205.71 19100 206.3 80080 210.93 24410 213.02 27230 215.15 196400 216.08 6839 217.14 277800 219.88 22830 220.55 34830 221.34 26290 224.01 311 225.02 44030 227.11 152000 227.88 7127 228.77 6491 229.36 2954 230.43 15200 231.29 1183 232.93 15640 233.49 2510 236.74 969 237.31 1183 238.24 57130 238.91 7431 239.41 2858 241.79 2818 243.18 74280 245.22 365800 253.14 1400000 258.57 6079 259.12 41000 259.96 6563 261.14 503800 263.02 80010 263.54 8954 264.3 16080 264.98 19260 267.51 2186 271.14 893700 273.08 34180 276.9 13770 277.52 8391 279.06 123700 282.74 10890 287.07 121400 289.05 1256000 291.22 23330 297.14 1464000 299.19 1237 303.15 3040 305.46 40420 307.13 1966000 313.65 5907 315.09 1578000 333.11 4192000 351.12 18780000 END IONS BEGIN IONS SPECTRUMID=147 NAME=(+/-)-8-HEPE (LMFA03070028) SMILES=C(CCC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=317.2000 COLLISION_ENERGY=18 RTINSECONDS=8.61 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=122 54.57 4460 55.3 3221 57.04 45110 58.89 2042 64.77 14910 65.36 4030 66.63 2706 67.16 35060 69.07 40110 70.91 34630 76.9 1875 81.06 35710 82.18 301 82.99 60600 84.56 3355 85.14 8912 90.71 16750 91.34 5625 92.87 78230 93.43 16990 94.52 683 95.03 30160 96.9 19420 97.65 750 104.03 2974 104.84 26750 105.65 16830 107.08 147800 109.08 363100 111.06 1163000 112.91 1080 113.6 2725 115.24 5031 117.13 40670 119.09 45360 119.95 3147 121.1 394000 122.73 9962 123.33 31210 125.02 81280 127.05 1436000 128.81 2640 129.31 3160 130.03 4106 131.11 10760 133 113200 134.12 723 135.1 213700 137.03 223600 140.58 1481 143.09 43990 144.87 4167 145.71 8307 147.09 76340 149.13 325200 151.08 23010 153.02 20390 155.05 4559000 158.1 10570 158.8 1660 159.31 26110 161.09 3570000 163.08 305100 166.9 3068 167.41 4808 170.95 108700 172.35 2002 173.09 4522 173.72 5470 174.98 29800 176.88 19650 178.88 18960 179.43 3457 180.96 24130 181.49 7180 183.1 16210 185.94 2290 186.65 1790 187.18 26390 188.84 17230 189.84 118900 190.54 6940 195.42 7577 196.06 3308 196.9 44160 197.67 10630 199 6013 201.07 695600 203.58 8933 204.89 34820 205.54 377 215.55 2523 216.06 578 217.92 293 219.06 6671 220.96 19780 226.53 2662 227.15 14520 228.04 3160 233.44 784 238.56 2740 239.33 1894 242.84 3952 243.36 1403 245.31 15090 250.58 3341 255.11 2426000 258.32 8827 259.05 14710 261.46 275 263.05 8877 271.26 10500 273.12 256500 278.8 332 281.28 19900 287.27 5467 288.61 1151 289.23 18370 296.46 7415 299.11 581100 314.88 2995 317.09 526500 END IONS BEGIN IONS SPECTRUMID=148 NAME=8-HETE (LMFA03060086) SMILES=C(=C/CCCC(=O)O)/CC(O)/C=C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=319.2000 COLLISION_ENERGY=18 RTINSECONDS=9.9 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=125 55.11 20070 56.78 28170 58.99 56070 64.75 1766 65.28 4418 66.93 40950 69.13 13870 70.98 43560 72.66 1110 77.46 2877 78.48 3513 79.02 645 81.08 29390 81.66 1314 82.29 7106 83.08 25750 84.91 17480 86.9 5192 91.1 10450 93.07 86830 94.99 20790 95.8 1138 97.12 5559 99.07 16510 101.03 8315 104.91 14570 105.72 6218 106.47 4053 107.12 35260 107.67 3483 109.08 197800 111.05 1406000 112.95 3230 114.82 12220 115.48 6681 117.09 105300 119.05 22020 120.1 2865 121 15990 123.05 11600 125.03 52710 125.54 10770 127.09 1346000 129.07 14350 132.98 30370 135.11 60450 137.04 350300 144.63 8535 145.34 9928 146.72 2153 147.27 7152 147.92 478 149.01 57220 149.84 8198 151.13 150700 152.93 32960 155.06 6611000 157.87 1851 158.39 1000 159.06 10770 161.03 19130 162.11 2115 163.12 5844000 165.12 80040 166.31 2227 167.15 9779 167.74 3256 169.07 57190 171.08 103100 172.87 2814 173.42 474 175.47 3428 177.06 104300 181.07 60750 183.04 42320 184.98 14350 187.73 4040 189.01 21190 190.25 205 191.03 133500 191.89 61470 192.78 11470 193.32 8679 197.29 1115 200.98 9002 201.77 158 203.11 1141000 205.16 8174 206.24 1869 207.14 95790 207.68 3229 212.83 11010 213.55 3920 217.14 8585 218.6 854 221.17 47150 223.14 41340 226.86 2618 229.16 69140 231.21 5313 235.63 802 240.98 17670 244.94 5298 246.21 4512 247.08 19660 248.58 4082 251 9003 252.7 5864 254.86 4887 257.15 3980000 259.61 1921 263.18 12800 265.19 20910 272.85 1670 273.4 14030 275.14 482800 278.52 1973 283.09 83370 288.96 2075 289.8 776 291.09 22150 299.35 1201 301.1 2859000 317.05 8312 319.1 1774000 END IONS BEGIN IONS SPECTRUMID=737 NAME=13,14-dihydro-15-keto-PGE2-d4 (LMFA03010249) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H28D4O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=355.2490 COLLISION_ENERGY=-25 - -35 RTINSECONDS=10.81 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=177 56.7 1842.1053 57 2368.4211 59.0136 28421 59.9 7894.7368 69.0143 12632 70.775 1842.1053 80.9 2368.4211 86.8286 5526.3158 92.6 1578.9474 92.8 1842.1053 93 3157.8947 94.8 5526.3158 95.0333 2105.2632 96.8333 4210.5263 97.2 2894.7368 101 5263.1579 101.2 1842.1053 108.7 3684.2105 109 7631.5789 109.2167 11316 110.0063 104210 110.6 9210.5263 111.1441 85263 111.8 1578.9474 113.0275 346840 114 2631.5789 114.3 1578.9474 115.1 1842.1053 116.9 4736.8421 117.1 1578.9474 118.8833 5789.4737 121.9667 13684 123.0723 40000 124 2631.5789 125.1143 6052.6316 127.13 4210.5263 127.3 1578.9474 128.2 8684.2105 129.1211 18947 130.76 4210.5263 131.1375 12632 134.6857 6578.9474 135.1 3947.3684 135.3 3157.8947 136 2894.7368 136.9316 42632 138.0479 21842 139.11 14211 140.8 3157.8947 140.9833 4736.8421 142.6214 6842.1053 143 2894.7368 143.2545 5789.4737 145.2 2631.5789 146.7444 6315.7895 147.1571 3421.0526 149.1 2631.5789 153 3947.3684 154.72 6578.9474 155 2368.4211 158.6545 6578.9474 159.03 1842.1053 161.0667 11579 163.0744 42895 164.2 1842.1053 165.1071 11842 165.6 1842.1053 166.275 12895 167.0203 202890 168.8607 23684 170.9 2631.5789 172.925 4736.8421 173.26 1578.9474 174.8461 5526.3158 175.1 1578.9474 176.795 9736.8421 177.365 9473.6842 178.0756 21316 179.0892 1067600 180.9107 42368 182.8476 8947.3684 185.3 1578.9474 185.9 2105.2632 186.225 1578.9474 187.0961 91842 189.1012 69474 190.927 74211 191.9556 10000 193.0453 42368 195.1714 109210 197 1842.1053 197.225 1578.9474 199 45263 199.2364 72895 201.0531 37632 203.1073 21316 204.0897 150530 204.9574 34474 206.0734 247630 207.0037 41316 208.952 21053 209.9769 9210.5263 211.0681 673680 213.05 97632 215.2 3421.0526 216.85 3421.0526 217.2 2105.2632 218.3 2894.7368 218.5 7894.7368 218.8444 17368 219.3091 7894.7368 221.0792 127370 222.0111 12105 223.1312 117110 224.2 1842.1053 225.0199 82368 226.8524 16842 227.3 4210.5263 228.9185 26579 230.9611 189210 232.9795 21579 235.0065 35263 236.2036 20263 237.1484 27895 239.0931 1017900 241.0053 8157.8947 243.0171 38158 243.5 4736.8421 244.7357 11579 245.2143 4736.8421 247.0457 22632 248.9182 14474 250.8703 66316 252.4 2105.2632 252.9889 30263 254.94 50526 256.6 1578.9474 257.0676 13947 260.8 3421.0526 264.7923 8157.8947 265.1 2368.4211 266.9533 37632 267.5 1578.9474 268.1546 3421.0526 268.875 17368 270.5444 6578.9474 270.8809 14211 271.2 2894.7368 272.8 5263.1579 273.1546 6052.6316 275.0798 169740 277.1439 22895 278.84 6842.1053 279.4 1578.9474 279.9375 5263.1579 280.29 2894.7368 285.1 1578.9474 286.9222 7631.5789 288.8 2894.7368 291.1273 12368 292.5 1578.9474 293.1359 49211 294.9719 102370 296.8 2105.2632 297.3 1842.1053 301.1264 41579 306.9687 8421.0526 307.2 1578.9474 309.1 2105.2632 310.89 14474 312.76 4210.5263 315.0277 44474 319.1639 528420 334.5849 44211 335.0114 22105 337.1731 775000 354.9849 56316 END IONS BEGIN IONS SPECTRUMID=151 NAME=8-isoPGF2alpha (LMFA03110001) SMILES=C([C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)/C=C\CCCC(O)=O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2000 COLLISION_ENERGY=18 RTINSECONDS=2.05 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=148 56.95 8385 58.23 3330 58.78 76410 59.37 5581 65.04 4391 67.03 16570 69.03 52860 71.06 98130 80.92 13780 81.44 1054 81.98 1705 82.64 8532 83.17 57090 84.61 5526 85.24 43220 87.15 12400 88.31 2905 90.77 841 93.07 13960 95.03 19300 96.83 65260 97.52 4660 98.94 81520 105.05 16630 106.67 2569 107.2 7516 107.94 9659 109.12 78100 111.13 402100 113.05 165800 115.13 26 116.65 811 117.46 1996 119.05 130800 119.98 1868 121.2 39490 123.1 55330 124.77 3141 125.28 3121 126.6 2130 127.28 27190 129.01 6739 130.77 11650 131.42 8865 133.07 7683 134.56 12460 135.29 86080 137.17 55120 139.04 29680 140.76 13500 143.37 4978 144.83 7256 146.63 15930 147.27 83170 148.25 340 149 13590 149.86 14450 150.54 997 151.25 8219 152.96 3466 155.43 760 157.41 3640 159.41 17430 160.54 3479 161.26 2423 161.9 767 162.48 31930 163.28 24880 163.89 1897 165.13 468300 166.79 9769 167.42 33140 171.06 591000 173.1 644300 174.21 5709 175.11 53320 177.15 40810 179.06 25790 180.06 10390 180.67 5127 181.18 134700 185.1 85520 187.71 2959 191.12 595900 193.07 1872000 194.21 682 194.99 48940 196.97 21900 197.48 4978 199.08 29600 201.07 104800 201.69 12750 202.78 10670 204.42 6443 207.11 22070 209.05 793800 210.59 5783 211.22 194700 213.09 18880 215.84 10450 217.1 699000 218.27 1897 219.11 469400 221.16 174500 222.82 7272 223.44 9000 225.04 737 227.15 13310 229.19 78540 230.91 1301 231.43 8909 233.12 16410 235.1 691500 237.14 63270 238.66 6545 243.08 5173 244.16 7519 245.2 54440 247.17 1229000 253.11 118800 255.15 822200 257.4 4932 261.08 9531 262.15 3774 263.04 401100 264.55 7996 265.05 131600 269.16 4801 271.25 16580 273.14 1327000 279.01 25820 281.09 223700 281.63 3227 284.5 2315 286.82 1304 289.21 150900 291.11 2171000 299.13 1025000 301.18 799 304.59 3049 307.09 195 309.08 3236000 313.21 4252 314.84 24570 315.43 12750 317.15 904600 335.09 934700 353.13 32680000 END IONS BEGIN IONS SPECTRUMID=152 NAME=9,12,13-TriHOME-[13C]3 (LMFA02000490) SMILES=C(CCCCCCC[C@H](O)/C=[13CH]/[13C@H](O)[13C@@H](O)CCCCC)(=O)O FORMULA=C15[13C]3H34O5 INCHI=InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1/i14+1,16+1,17+1 ADDUCT=[M-H]- PEPMASS=332.2000 COLLISION_ENERGY=18 RTINSECONDS=2.4 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=72 57.54 5071 59.06 3876 69.39 4533 85.09 3607 87.32 896 97.07 8174 98.81 3864 100.06 41510 101.13 700 111.99 574 117.08 2487 121.25 2126 122.98 1991 125.08 17330 127.28 29810 128.06 4127 130.96 3074 134.22 2786 135.26 4874 139.18 3626 141.82 3842 142.35 3203 145.05 4573 148.08 5795 149.04 3640 153.72 3035 155.13 2048 155.96 21950 158.59 2466 159.94 2062 164.68 3822 165.71 9430 167.56 1157 169.21 25330 170.83 24940 171.38 8024 172.37 3993 174.47 2417 182.47 9633 184.01 146500 184.79 14600 185.31 1019 187.02 4495 187.64 6029 188.49 3008 192.94 1013 195.04 18880 198.22 23690 200.31 14770 201.83 6694 203.87 4577 207.17 6190 210.95 19230 213.09 849000 217.06 5559 224.01 7426 229.59 2234 231.1 723100 250 5425 254.05 6164 258.07 3325 270.15 6221 281.87 7914 283.57 4750 284.86 420 293.06 8538 296.08 55910 311.97 4931 314.11 77720 329.97 9030 331.28 1221 332.13 4072000 END IONS BEGIN IONS SPECTRUMID=153 NAME=(+/-)-9-HEPE (LMFA03070029) SMILES=C(CCC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/b4-3-,7-6-,11-9-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2000 COLLISION_ENERGY=18 RTINSECONDS=8.76 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=114 55.05 1371 57.19 10720 58.97 96220 63.1 1912 64.84 754 66.59 2539 67.12 31360 69.01 1940000 71.02 21670 76.55 364 77.09 2638 80.59 3025 81.12 44290 82.26 5883 82.99 19920 84.93 64950 90.73 6470 91.35 1377 92.99 56940 93.49 4904 95.05 259600 96.97 26140 97.49 472 105.07 56710 105.79 5453 106.94 15350 107.6 62790 108.19 11050 108.77 39870 109.39 4396 110.98 14760 113 11870 114.84 5529 119 52180 121.12 367200 123.05 1527000 125.05 47110 133.17 49120 135.13 248700 136.5 1451 137.15 39020 139.11 491700 142.8 7894 143.37 2791 145.1 21030 146.26 1078 147.13 32800 149.14 1820000 150.58 1748 151.12 23440 156.6 704 157.36 11700 158.26 2598 159.15 49100 161.01 42720 161.53 3022 163.04 69990 167.06 1431000 172.49 6885 174.55 3648 175.11 18250 177.07 632400 178.08 239 178.6 1302 179.44 4273 181.57 1685 182.99 46410 185.13 11170 187.37 1220 189.55 2158 190.18 8353 193.44 4407 195 23520 196.64 4754 199.39 2017 201.12 258400 201.95 13310 203.02 4183 205.41 10120 207.08 1729 208.95 13170 212.53 23370 214.03 1578 214.77 9192 216.1 1620 217.04 8957 218 3283 219.27 147200 221.24 12710 223.42 2671 225.06 1933 226.88 15930 227.51 12830 229.99 2387 230.95 15690 232.09 1165 243.28 6423 243.96 2655 245.21 20180 247.45 1247 255.18 891900 260.58 2847 261.09 19090 270.88 8683 271.5 5091 272.53 6711 273.1 142000 279.12 2032 281.09 8754 281.94 3846 289.15 21910 296.38 2830 299.08 167700 317.08 1045000 END IONS BEGIN IONS SPECTRUMID=154 NAME=9-HETE (LMFA03060089) SMILES=C(O)(=O)CCC/C=C\C=C\C(O)C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2000 COLLISION_ENERGY=18 RTINSECONDS=10.08 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=123 51.25 212 56.9 22800 59.03 180700 65.31 748 67.04 60130 69.05 2104000 71 17880 74.94 840 76.9 1218 79.08 7307 80.06 1359 81.02 27160 82.3 6636 83.01 37360 85 88080 87.49 463 89.05 1871 90.8 8412 93.03 23080 94.98 162400 95.6 2562 97.07 11750 98.97 12100 99.52 533 102.92 1733 104.6 9717 105.2 43820 106.12 2423 107.12 85510 107.67 1490 108.55 14650 109.19 1502 110.96 6272 113.21 36870 115.17 6969 117.07 26810 119.18 18690 121.19 11020 123.06 2100000 125 74960 127.08 12730 128.9 562 131.07 13250 133.02 16120 135.35 6180 137.17 108200 139.05 751100 144.6 1221 145.35 15770 146.56 7004 147.21 15140 148.16 2850 149.07 211400 149.92 4605 151.15 1470000 157 2297 157.53 5595 158.72 4495 160.59 2480 161.13 180600 163.09 108900 163.59 572 165.19 33080 167.02 2251000 168.18 73830 170.73 5719 172.86 1278 175.4 8070 177.07 150000 179.07 1793000 183.03 7156 184.66 5658 185.24 444 185.82 996 189.17 19170 189.77 2872 191.14 21210 193.06 66990 200.58 3893 201.57 5980 203.12 592000 205.79 8091 207.08 27090 208.56 380 209.07 5085 210.76 4175 216.95 1448 219.11 7147 220.15 2053 221.1 281800 223.18 21500 227.33 7146 229.17 141400 230.88 2954 231.54 287 232.51 2161 234.55 869 241.07 8240 242.22 3336 243.26 743 244.91 8655 246.74 1461 247.35 4061 251.14 9615 253.3 8774 254.95 9840 257.12 1717000 260.05 7648 260.85 2506 262.98 8200 264.73 2670 269.33 2014 270.58 6543 273 12410 273.53 3006 275.17 388300 277.96 412 283.07 34210 291.06 47760 298.51 1514 299.55 4884 301.09 617300 319.09 2983000 END IONS BEGIN IONS SPECTRUMID=155 NAME=9-HODE (LMFA02000151) SMILES=C(CCCCCCC(=O)O)C(O)/C=C/C=C\CCCCC FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=18 RTINSECONDS=9.13 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=84 56.53 2044 57.1 10850 58.95 65090 64.77 181 67.23 1906 69.46 4795 70.99 11190 75.32 3061 78.79 2760 79.34 1230 79.96 4156 80.87 4881 81.94 306 83.01 38190 85.86 2172 87.16 4249 93.14 2305 103.03 2711 109.06 2468 110.61 1316 111.17 5236 112.22 1841 113.5 3948 114.09 248 117.06 8034 123.17 471300 125.14 175800 133.35 1951 134.45 1005 136.21 258 137.27 1389 138.44 3150 139.25 2060 141.11 134400 142.1 2024 145.69 1645 148.79 7959 150.52 2116 151.11 95070 153.08 3281 155.04 9330 160.81 1456 163.13 4103 168.36 1073 169.56 1332 171.05 12680000 172.78 3301 174.65 261 179.26 9469 179.82 1235 182.42 2661 183.21 3409 185.09 132200 187.06 13390 189.13 10540 190.44 1602 192.6 11180 195.56 2095 196.3 781 197.08 18020 203.17 14850 205.16 37180 209.37 3041 224.3 6849 233.15 254300 234.24 989 239.18 3106 242.84 1630 246.73 4828 247.42 7549 248.81 1882 249.45 2495 251.15 50860 253.32 1148 256.73 1488 257.24 13710 258.59 4913 259.14 164100 265.19 2310 267.64 282 275.15 7482 277.13 15980000 293.12 71940 295.12 11300000 END IONS BEGIN IONS SPECTRUMID=165 NAME=LTD4 (LMFA03020006) SMILES=C(/C/C=C\CCCCC)=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O FORMULA=C25H40N2O6S INCHI=InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 ADDUCT=[M-H]- PEPMASS=495.2000 COLLISION_ENERGY=18 RTINSECONDS=5.07 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=88 57.95 27350 59.23 773 72.48 802 74.1 78770 81.77 5044 82.81 2337 83.43 1721 84.71 672 86.12 1008 96.78 6186 97.32 18140 99.05 283300 100.19 5255 101.4 1192 111.03 14140 115.05 197600 115.64 3104 122.95 6446 129.04 10450 131.12 4459 133.09 4388 137.42 3649 140.62 4512 141.38 4253 143.12 3167000 149.65 4039 160.06 170700 161.13 5113 173.17 607 174.92 9878 175.86 5076 177.01 7288000 178.19 12220 181.08 8651 183.57 1161 186.75 3613 191.15 3797 195.19 10850 197.12 7193 203.11 6662 218.74 7140 221.79 5500 234.72 7344 235.25 67060 236.82 1096 237.4 10410 238.89 1818 241.91 1938 243.22 2023 248.83 736 254.05 5125 255.2 27600 255.72 2313 266.23 2309 272.59 721 273.16 13940 281.35 9483 288.25 6411 289.05 123000 290.77 9697 292.87 3110 301.24 9213 303.94 12240 307 51850 309.01 4892 310.3 13060 315.26 7939 317.07 252200 319.19 14400 327.99 1229 333.07 540900 351.03 487200 355.2 6585 357.37 4385 363.08 12450 371.91 5036 372.5 1169 379.11 162500 380.97 1426 393.19 7317 397.25 7258 407.99 1965 432.56 2211 433.27 47520 461.15 7871 476.98 1834000 485.25 1180 495.03 2930000 END IONS BEGIN IONS SPECTRUMID=156 NAME=9-L1-PhytoP (LMFA02030005) SMILES=C(CCCCCCC[C@H](O)/C=C/C1CCC(=O)C=1CC)(=O)O FORMULA=C18H28O4 INCHI=InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 ADDUCT=[M-H]- PEPMASS=307.2000 COLLISION_ENERGY=18 RTINSECONDS=2.23 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=139 56.8 242800 58.65 26590 60.89 472 66.83 19210 68.74 61270 70.84 39490 72.9 5763 79.81 267500 80.87 118200 82.08 2235 82.7 46190 83.23 431 84.84 1483000 90.04 721 90.85 46430 92.82 5383 93.79 2912 94.86 98410 96.86 106100 99.06 7032 105.88 99820 106.45 2236 107.12 13490 108.92 11950000 112.85 74640 114.96 6464 116.54 1641 119.01 35150 119.85 6797 120.99 1446000 122.99 1635000 124.99 872200 126.87 22370 127.52 2748 128.05 6846 131.12 7273 133.18 3490 134.02 7652 135 1969000 136.39 6491 137.02 140300 139.06 77450 141.03 1779000 142.57 11520 143.35 1891 145.15 7603 145.94 49900 146.65 12580 147.44 6242 148.13 1389 148.95 195600 150.96 74750 152.49 1687 153.06 174600 155.17 872 157 32340 158.83 19460 159.95 7598 160.71 6292 161.76 3896 162.82 319400 163.9 1892000 165.22 94390 167.05 84090 168.71 7731 169.5 3715 170.96 1800000 172.87 29730 176.97 968600 178.02 15400 179.02 80070 180.99 91540 182.59 7459 184.95 108400000 186.94 3215 187.58 8688 188.77 4255 189.38 2020 191.12 254000 192.74 7584 195.23 9793 196.96 21630000 200.89 100 201.43 645 202.93 207300 206.28 6350 207.03 10670 208.98 4295000 212.7 3167 213.23 6946 215.72 10710 216.97 35000 219.02 115000 219.78 3595 220.97 8353000 222.73 5998 224.86 31250 225.47 8561 227.35 9280 229.45 2631 232.74 3156 234.14 272800 234.98 151300 237.01 43330 241.72 4156 242.51 1992 245.05 1445000 247.38 4213 248.54 4012 250.92 9408 251.51 3313 252.52 9556 253.3 1377 256.97 1913 258.42 1787 258.94 11650 259.91 4237 260.92 72300 261.44 2292 262.71 47810 263.27 71840 264.42 6463 265.22 23550 266.3 4636 268.73 3643 269.24 2853 270.98 366800 272.71 33380 273.26 14160 274.21 834 275.66 1187 276.72 4615 277.94 442700 279.37 2716 286.37 6236 286.9 118000 288.97 20920000 304.98 6495 306.97 68690000 END IONS BEGIN IONS SPECTRUMID=157 NAME=LMFA02000393 (LMFA02000393) SMILES=C(CCCCCCCC(O)C(=O)C/C=C\C/C=C\CC)(=O)O FORMULA=C18H30O4 INCHI=InChI=1S/C18H30O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,17,20H,2,5-6,8-9,11-15H2,1H3,(H,21,22)/b4-3-,10-7- ADDUCT=[M-H]- PEPMASS=309.2000 COLLISION_ENERGY=26 RTINSECONDS=6.35 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=162 53.44 1334 54.56 4250 55.24 7521 57.01 216800 57.96 70900 58.92 76020 60.68 2454 61.18 631 63.41 1955 65.13 4865 67.09 10460 68.89 33090 71.06 127100 72.09 13840 73.07 191000 76.8 548 79.55 1057 80.09 29580 81.05 73470 82.05 2881 83.04 302600 84.04 14780 84.93 50380 85.48 2687 87.01 47880 88.81 3452 91.15 2336 93.14 52330 94.15 4091 95.02 254900 95.89 4751 97.03 918800 98.23 27020 99.19 24810 100.11 1986 105.82 16770 106.55 19910 107.24 61880 109.01 100900 109.98 15650 110.76 33370 111.51 19520 112.55 11420 113.26 23920 115.32 4168 116.55 3615 117.3 2934 119.02 9415 121.09 238700 122.05 14560 123.02 584700 125.09 2449000 127.09 958400 130.26 335 133.1 18120 134.3 17570 135.12 172900 137.08 627700 139.05 378400 141.09 778200 142.4 16950 143.13 151800 146.24 1348 147.14 36610 148.09 11930 149.02 87230 150.09 4202 151.08 241300 153.04 1338000 155.08 876200 156.63 9288 157.15 77840 157.84 1609 158.6 8022 159.58 1945 162.13 11560 162.99 85950 165.04 469800 166.14 21920 167.13 203100 168.03 24810 169.07 291500 170.01 2962 171.04 2430000 173.12 37010 174.36 3458 175.9 49560 177.02 107500 178.99 181300 179.9 88340 180.93 181200 181.58 34980 183.08 325500 185.05 300700 185.95 2628 187.19 7463 188.22 1590 190.23 19530 191.07 59810 192.02 28940 192.99 122800 193.91 32820 195 137900 195.57 13860 196.09 3128 196.99 211500 199.03 931100 199.95 228600 200.97 1721000 203.05 17940 204.32 9969 206.1 5260 208.1 38680 209.14 63910 210.41 821 211.05 48970 213.08 316000 215.1 115500 216.15 2911 217.32 46030 218.32 10420 219.1 86410 219.99 6963 222.89 33190 225.59 4617 226.29 27980 227.09 30170 230.55 7524 231.3 6015 232.15 3503 233.74 4023 235.02 28980 235.52 819 237.23 11230 238.76 200 243.11 3481 243.81 2259 244.42 7195 245.02 74280 245.54 9064 247.11 525100 250.32 531 250.9 5761 253.18 19600 254.88 30340 259.18 727 261.12 21870 263.04 418400 265.11 7711 266.65 2835 267.33 4016 271.09 8398 273.04 500900 274.75 6416 276.7 3324 279.08 28220 281.05 207900 288.83 129 289.59 6569 291.08 914700 307.3 2177 309.08 721500 END IONS BEGIN IONS SPECTRUMID=158 NAME=9-hydroxy-10-oxo-12Z-octadecenoic acid (LMFA02000009) SMILES=C(CCCCCCCC(O)C(=O)C/C=C\CCCCC)(=O)O FORMULA=C18H32O4 INCHI=InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,17,20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7- ADDUCT=[M-H]- PEPMASS=311.2000 COLLISION_ENERGY=26 RTINSECONDS=7.61 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=138 55.06 10710 56.96 101200 58.01 1109 58.95 62780 61.22 5062 65.18 1253 66.77 9964 69.08 21990 70.99 77580 71.99 15920 72.93 23220 73.48 265 75.07 511 78.95 987 79.46 3262 80.74 24810 81.36 13810 82.89 33640 83.84 11680 84.58 691 85.14 23330 86.67 778 87.19 425 91.93 3441 93.31 438 94.12 1381 94.87 40330 97.07 519700 98.28 33600 100.6 255 101.3 1582 102.7 7639 106.03 4598 106.92 7373 107.73 7706 109.05 29120 109.8 3442 112.2 908 115.1 4884 116.16 842 117.54 4224 119.26 2274 121.88 5778 123.1 374500 125.1 1823000 127.05 116500 132.95 3346 133.82 2985 135.08 92210 137.04 103300 137.58 3039 139.15 603900 141.1 1191000 143.04 205200 148.14 3199 149.07 42600 150.27 910 151.13 74200 152.02 2391 153.08 991100 155.07 1213000 157.14 461600 161.68 2766 162.57 4739 163.22 29220 164.82 20270 165.55 4352 167.16 63730 167.89 2640 169.1 318100 170.06 12910 171.07 1300000 175.91 22330 177.22 3716 178.05 2260 179.02 6874 180.07 90310 181.12 385800 182.21 9606 183.08 218500 184.98 224100 186.96 79 190.1 3689 190.67 719 191.18 6403 192.26 4566 193.04 17740 193.62 3715 195.01 90100 196.21 17450 196.98 37570 199.03 139900 200.09 603300 200.89 19700 201.65 4897 205.88 3568 206.62 1767 207.12 10230 208.5 33470 209.41 317 211.07 29680 211.58 2453 215.43 572 218.97 8297 219.5 2876 220.08 1110 221.29 99400 222.94 3032 225.02 2308 227.38 2037 231.48 7097 232.39 1722 232.97 1948 237.15 110200 239.1 168500 240.68 4018 244.59 4147 246.09 3562 247.2 69980 249.16 696100 254.82 233 257.25 35270 262.62 2439 263.36 4584 265.11 774100 267.14 284900 272.75 695 273.33 424 275.15 561300 281.02 50350 281.56 2232 282.99 134300 283.54 5773 284.65 5599 288.55 1785 293.12 1660000 309.05 9536 311.1 1626000 END IONS BEGIN IONS SPECTRUMID=195 NAME=Tetranor-PGFM (LMFA03010139) SMILES=[C@H]1(CCC(=O)CCCCC(=O)O)[C@H](O)C[C@H](O)[C@@H]1CCC(=O)O FORMULA=C16H26O7 INCHI=InChI=1S/C16H26O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-14,18-19H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,13-,14+/m1/s1 ADDUCT=[M-H]- PEPMASS=329.2000 COLLISION_ENERGY=12 RTINSECONDS=0.7 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=53 59.16 1677 69.18 5529 72.74 3346 81.19 344 88.94 1897 91.42 564 109.32 3031 115.03 2768 116.65 750 123.09 14490 124.97 3915 128.77 7594 134.57 4517 145.02 2690 148.82 12880 161.21 7983 171.62 901 172.74 3733 177.17 784 179.37 2237 182.89 1208 186.54 1204 187.11 15830 189.15 2966 199.3 403 200.5 4228 203.25 9627 207.25 274 208.54 5250 216.53 7632 217.15 5054 224.57 1753 229.26 332 235.59 31910 236.75 133100 237.46 3094 239.05 39310 241.4 1542 249.35 1009 251.42 95 252.83 1919 266.71 483 267.27 6719 270.78 960 274.96 29380 275.58 12680 279.39 2558 287.68 3608 293.02 318300 297.08 19270 310.99 18060000 313.83 3653 329 921700 END IONS BEGIN IONS SPECTRUMID=160 NAME=Hepoxilin B3 (LMFA03090003) SMILES=C(O)(/C=C\C/C=C\CCCC(O)=O)[C@@H]1O[C@H]1C/C=C\CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17?,18-,20-/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2000 COLLISION_ENERGY=12 RTINSECONDS=8.3 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=113 56.59 510 57.1 9318 58.27 3042 59 19170 67.16 8209 69.2 30940 71.01 37480 73.03 35160 80.95 19710 81.6 2620 82.22 636 83.06 33870 84.99 28030 90.94 7369 92.62 8821 93.23 27420 95.14 52570 97.2 54470 98.89 1405 104.99 18220 106.99 120200 108.04 59070 109.11 16000 109.88 1422 111.27 565 113.13 8498 117.28 8337 118.63 4153 119.15 10030 120.63 5673 121.19 89980 122.83 2737 123.49 4910 125.13 14640 127.42 3427 131.2 1779 133.03 106500 133.91 82490 134.5 3954 135.15 34510 137.09 326000 139.11 117900 140.62 3334 141.4 580 144.01 8395 144.58 10340 145.19 3618 147.09 69650 148.95 39170 149.53 3263 151.13 235300 153.11 816800 154.58 5210 155.1 125400 158.64 28140 159.21 106900 160.51 14190 161.08 132600 162.11 70510 163.15 337800 165.06 323200 165.87 9254 167.15 155400 169.1 233600 170.47 3750 171.08 2016 175.24 15110 175.9 4343 177.04 629100 178.23 5337 179.08 45540 181.07 2173000 183.05 2651000 186.15 381 188.12 7938 189.35 13790 190.7 6006 191.26 62660 193.19 89660 195.11 1724000 197.05 26550 206.06 1197000 209.82 6842 212.06 4427 215.15 3406 217.29 26570 219.06 93640 219.56 986 221.5 3090 226.48 4280 228.83 20830 229.45 6962 231.97 4119 241.77 448 242.76 2387 243.34 17720 245.39 15380 246.96 33430 247.55 20130 255.15 422200 261.17 69200 263.14 276000 263.77 3700 273.18 612600 277.26 1591 281.11 4711 289.14 931700 291.12 769300 296.64 472 299.11 88890 299.69 15180 317.13 2340000 335.13 3400000 END IONS BEGIN IONS SPECTRUMID=161 NAME=Leukotriene B3 (LMFA03020087) SMILES=C(CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)CCCCCCCC)(=O)O FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-6,9,12-13,16-17H2,1H3,(H,23,24)/b8-7+,14-10+,15-11-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=337.2000 COLLISION_ENERGY=18 RTINSECONDS=7.57 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=113 53.63 333 55.19 4288 57.08 158900 59.02 1306000 60.69 1162 65.13 2992 67.06 20990 68.96 144900 71.04 1786000 78.89 3665 79.95 11940 81.13 241700 83.11 156000 84.98 138800 86.79 18000 90.65 5997 91.48 1723 92.94 60780 93.46 6806 94 1031 95.01 209200 96.85 34340 105.13 86280 105.91 3281 106.98 34930 107.99 8982 109.11 339600 110.23 3255 111.01 245600 113.09 229400 115.15 144000 116.69 5346 118.86 6472 119.97 4173 120.76 8716 121.41 15820 123.1 1476000 124.6 3813 125.27 4116 127.03 2999 129.12 609500 133.14 270200 135.18 566300 137.24 37210 139.14 24890 140.6 10380 141.12 163400 142.14 2036 145.19 378 146.77 5711 148.15 20340 149.1 28260 151.12 2115000 152.88 74670 153.41 1922 154.28 2737 155.18 397800 159.11 159200 163.25 1052 165.29 12690 168.53 6626 170.57 2763 175.68 1335 177.08 840400 177.92 523 179.12 47690 181.05 404500 189.16 16130 190.63 3544 191.18 6364 195.07 9239000 197.76 5951 203.2 12460 205.17 1129000 206.57 3800 207.17 53240 207.76 2771 210.98 11070 212.64 3664 219.34 23040 219.9 4543 220.61 3742 221.28 8435 223.06 9952 226.99 2522 228.64 4765 229.87 779 231.22 42620 233.48 10010 236 4669 239.08 7833 240.51 1332 241.13 3051 244.8 15400 247.19 580900 250.74 4634 257.15 314200 259.14 212900 260.54 698 263.42 6132 265.12 83320 273 49300 275.23 1236000 281.5 712 283.13 6711 285.02 2153 293.28 76090 294.96 3368 301.16 379400 303.46 2724 309.63 7663 319.13 6104000 337.14 5652000 END IONS BEGIN IONS SPECTRUMID=162 NAME=LTB4 (LMFA03020001) SMILES=C(=C/CCCCC)/C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=335.2000 COLLISION_ENERGY=18 RTINSECONDS=6.3 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=142 52.72 3365 54.68 3892 56.99 118200 59.01 1601000 64.64 3832 65.18 4067 67.08 15220 69.1 306300 71.06 1931000 73.02 11920 77.14 287 79.98 11750 81.02 305500 82.15 5964 82.95 159400 84.62 21040 85.13 85200 87.04 1623 90.64 13090 91.25 39120 93.04 234000 95.09 221900 96.91 21430 97.54 3662 104.97 68150 105.56 2837 106.24 11010 107.1 144700 108.08 20090 109.09 999200 111.1 272700 113.04 309300 115.02 144300 116.77 4094 117.52 10840 118.91 6169 119.54 1431 120.32 8879 121 86880 121.52 5233 123.1 1508000 124.13 8272 125.1 1428 126.41 11400 127.01 6769 129.11 2039000 133.12 268700 134.1 15000 135.13 625300 137.11 36960 138.68 9336 139.2 118100 141.09 222300 141.63 7170 142.34 80730 143.22 6375 145.22 7929 146 11470 146.83 14100 147.5 10630 148.19 9930 149.11 147200 150.11 17990 151.16 2136000 153.15 459900 154.54 4301 155.19 173600 159.14 119600 161.11 327400 162 3429 163.14 737000 163.75 9739 164.35 12590 165.12 18180 165.84 3380 167.15 254300 168.18 120500 170.25 8299 170.92 11220 171.43 4741 173.06 1160 175.12 214000 176.25 1454 177.08 782100 179.03 383700 180.09 3536 181.06 804700 185.23 2312 187.67 2400 189.48 4620 190.58 1442 195.05 9549000 197.06 3916 198.68 3876 201.05 21270 201.79 6823 203.12 995000 205.07 263500 206.23 53050 207.6 1481 208.23 805 211.56 941 213.32 10860 215.37 9423 217.39 5318 219.3 52650 220.53 3695 222.19 3942 223.32 2888 225.32 18220 226.83 8889 228.54 4770 229.1 3626 230 14400 232.18 17290 234.9 10430 239.02 72420 245.1 256700 250.15 3909 255.16 296400 255.96 4187 257.18 111400 258.81 8395 260.97 1544 263.04 34230 265.41 58070 270.65 4407 271.24 16560 273.17 1030000 275.48 4971 277.44 3935 279.17 5009 288.79 3414 293.22 1097 296.88 11500 297.95 3183 299.12 319500 301.06 6803 302.77 4446 317.1 2934000 333.24 2095 335.14 4554000 END IONS BEGIN IONS SPECTRUMID=359 NAME=TXB2-d4 (LMFA03030010) SMILES=C(O)(=O)CC([2H])([2H])C([2H])([2H])/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC FORMULA=C20H30D4O6 INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=373.0000 COLLISION_ENERGY=-22 RTINSECONDS=0.98 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=95 110.04 24061.3 110.88 114291.2 113.16 18046 124.68 18046 126.96 42107.3 127.29 18046 127.8 18046 129.0735 1648199.8 129.72 66168.6 130.02 36092 130.8 12030.7 131.19 18046 135.12 30076.6 136.44 18046 137.184 60153.3 139.41 24061.3 140.97 30076.6 143.1 12030.7 143.58 12030.7 145.1771 138352.5 148.68 12030.7 150.72 18046 152.76 18046 153.12 18046 154.08 18046 155.27 324827.7 159 30076.6 162.0533 168429.2 163.0056 1431648 164.16 30076.6 165 12030.7 165.36 18046 170.92 24061.3 171.96 30076.6 173.0184 3296399.5 173.76 102260.6 174.294 96245.2 175.28 42107.3 176.4 30076.6 178.56 18046 178.92 48122.6 179.9 48122.6 180.12 48122.6 181.0463 2051226.6 182.4 78199.3 182.76 12030.7 183.12 30076.6 184.8 30076.6 185.04 18046 186.96 18046 191.16 18046 191.88 12030.7 195.0253 144367.9 197.04 24061.3 199.052 775977.3 199.92 48122.6 200.4 36092 203.16 36092 217.08 24061.3 217.44 12030.7 222.6 24061.3 225.84 12030.7 228 18046 231 18046 233.28 12030.7 238.2 12030.7 239.16 30076.6 240.84 24061.3 249.12 48122.6 257.04 24061.3 267.18 54137.9 268.8 30076.6 269.04 24061.3 273 18046 274.8 18046 283.68 24061.3 284.16 42107.3 293.093 860191.8 293.76 36092 294.12 36092 299.04 48122.6 310.8 48122.6 311.1 84214.6 311.52 48122.6 313.044 42107.3 315 24061.3 319.19 90229.9 328.92 72183.9 337.08 138352.5 340.8 12030.7 354.96 102260.6 355.8 18046 372.939 1588046.5 373.785 42107.3 374.16 36092 END IONS BEGIN IONS SPECTRUMID=163 NAME=LTB5 (LMFA03020010) SMILES=C(/C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O)=C/C/C=C\CC FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=333.2000 COLLISION_ENERGY=18 RTINSECONDS=4.97 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=147 57.02 81580 59.04 1276000 60.48 2413 63.41 3917 65.12 48900 67.02 17970 69.09 294800 71.06 1457000 72.99 3159 77.36 4103 79.04 4049 80.03 2770 81.07 246400 82.06 1512 83.06 153200 84.58 3279 85.11 109900 91.1 34850 93.04 232400 95.04 208000 97.09 20400 101.27 1288 104.97 106900 105.77 6989 107.14 143800 108.17 5055 109.11 738100 110.22 3457 111.02 327100 113.1 227200 113.75 1490 114.57 423 115.12 60330 118.65 3875 119.23 37020 120.15 205 121.14 140100 123.13 1280000 124.36 9290 125.1 18770 126.73 4012 127.37 237 128.05 926 129.04 1983000 132.28 1633 133.15 341300 134.15 16210 135.12 670100 136.66 13550 137.29 88650 139.49 2823 141.14 197400 142.14 34500 143.53 4997 144.09 1713 145.12 2745 146.22 11610 147.15 550400 148.06 1914 149.06 105500 151.11 1682000 153.12 338700 155.09 481300 156.41 3321 157.99 363 158.55 2649 159.05 97700 160.01 16070 161.13 1249000 163.11 141200 164.23 3094 164.98 31110 166.96 165300 167.6 7075 168.11 112100 171.95 417 173.15 456100 174.12 9612 174.67 44940 175.7 67930 177.07 612200 179.07 437100 179.95 1144 181.03 809200 183.48 3173 185.23 4918 186.63 8016 191.14 7598 192.84 13660 193.86 21170 195.07 6742000 199.3 12830 200.15 689 201.19 581700 202.11 2565 203.07 67040 203.61 2045 205.08 423100 206.12 51270 211.33 11220 212.5 3590 216.86 19000 219.17 15270 219.96 59420 220.47 2276 222.24 945 223.08 41680 224 4594 224.67 16400 225.34 4214 227.61 9284 231.46 7319 235.16 2315 238.69 4402 239.38 4177 240.68 6961 241.24 4704 243.08 54060 245.88 20580 246.66 4960 247.39 1887 253.09 150000 254.41 3744 255.1 19910 257 9887 257.85 2801 261.21 20440 269.49 1203 271.07 514300 271.65 17560 272.54 19 274.68 2922 276.98 951 279.47 269 282.91 1413 288.67 20170 289.39 19590 292.52 11170 295.19 6249 296.99 124400 298.22 1643 308.91 2518 313.51 10060 315.08 847900 317.76 11810 331.13 767 333.12 1575000 END IONS BEGIN IONS SPECTRUMID=164 NAME=LTC4 (LMFA03020003) SMILES=C(=O)(NCC(O)=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC FORMULA=C30H47N3O9S INCHI=InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 ADDUCT=[M-H]- PEPMASS=624.2000 COLLISION_ENERGY=18 RTINSECONDS=5.2 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=78 65.71 4990 73.87 7784 86.11 27800 96.83 1036 99.14 9953 114.63 649 115.25 11610 116.07 4360 125.31 1437 125.81 6370 127.58 838 128.13 227800 135.26 2599 143.09 312000 146.11 61230 153.33 21160 155.39 1280 160.15 23610 167.12 12930 168.85 3736 170.77 31660 177.07 84990 178.93 191300 179.46 29020 180.96 1124 183.87 374 184.83 12340 192.35 12170 197.01 30370 197.58 327 209.95 152900 210.62 14390 228.11 19880 229.32 1713 231.89 6774 234.85 460 236.37 17200 253.99 1776000 258.49 6509 259.29 1346 272.01 4009000 288 220600 304.8 2105 305.98 918400 307.54 5224 311.05 1191 331.86 10230 333.38 18410 337.81 14720 339.34 19700 351.01 108900 379.26 17310 389.51 3788 415.9 4098 433.27 18830 434.57 3755 435.88 10530 437.83 927 455.74 7913 462.16 7671 474.58 1878 475.55 8353 476.76 103000 477.28 6918 489.72 32120 490.33 4649 494.88 426600 507.98 181600 525.7 5623 530.51 3972 531.27 5985 539.51 11430 548.77 5493 567.02 5655 588.02 165200 604.11 16570 605.98 1660000 623.96 20920000 END IONS BEGIN IONS SPECTRUMID=1105 NAME=PGJ2 (LMFA03010019) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=-15 - -25 RTINSECONDS=12.43 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=51 120.7 2592.5926 121.3 2222.2222 134.8 2222.2222 156.9 3333.3333 158.4 2222.2222 159.1 4074.0741 161.1 2962.963 161.3 2222.2222 170.7 2592.5926 171 2962.963 174.7 3333.3333 175 4444.4444 187 3333.3333 189.2 147040 190.6 2222.2222 191 2592.5926 200.6 2592.5926 201.2 4444.4444 203.2 6666.6667 206.8 4444.4444 214.9 5185.1852 217 6666.6667 219.2 2222.2222 228.9 6296.2963 229.1 5925.9259 229.4 2592.5926 231 4074.0741 233.1 99630 235 7037.037 242.9 2962.963 244.7 3333.3333 245.1 2592.5926 249.2 5925.9259 251.1 3703.7037 253.2 3703.7037 264.8 2222.2222 268.9 2592.5926 269.2 2592.5926 271.3 195190 272.5 3703.7037 272.7 7037.037 273.2 7777.7778 289 4444.4444 290.7 2222.2222 291.1 2222.2222 292.9 6296.2963 293.2 6666.6667 297.3 3703.7037 313.1 4814.8148 314.9 36296 333.2 15185 END IONS BEGIN IONS SPECTRUMID=166 NAME=LTE4 (LMFA03020002) SMILES=C(O)(=O)[C@@H](N)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC FORMULA=C23H37NO5S INCHI=InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=438.2000 COLLISION_ENERGY=18 RTINSECONDS=5.43 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=92 54.87 425 58.79 10970 63.12 2306 69.31 1391 70.91 3452 73.74 1650 81.99 1648 82.86 2345 84.57 293 85.6 2306 86.16 6978 96.17 3070 97.63 2806 111 5189 113.37 14960 115.01 204800 120.04 324800 126.9 1949 129.18 22330 135.71 4369 140.09 1470 140.83 3360 151.05 11030 154.83 353 160.02 99640 161.15 6417 163.19 16830 167.13 2780 173.14 47340 175.17 294 176.93 4875 177.57 3181 178.48 2820 200.92 1973 201.52 3682 202.96 9954 205.82 4818 207.41 877 209.04 454 209.73 1250 211.83 1005 222.32 1842 227.18 2236 230.02 5668 234.15 2090 235.15 508000 237.2 1881 255.22 57700 257.06 4130 257.72 9526 259.3 454 260.63 655 261.32 7306 271.04 6873 272.37 1383 273.33 5562 276.28 2584 278.09 1783 278.97 20700 283.29 739 283.94 702 286.22 1417 289.12 382400 291.4 6105 294.15 6812 299.07 55710 302 2342 303.81 2809 305.58 8546 307.09 35960 308.66 2752 309.48 2774 313.69 5638 317.06 251600 319.29 449 320.79 1906 322 83100 331.76 4171 333.07 1327000 340.19 3177 342.08 247 342.85 3069 346.94 4932 351.08 589000 354.64 3994 361.56 4365 376.7 7050 378.02 2737 397.69 2070 419.93 295100 436.36 3689 438.04 171900 END IONS BEGIN IONS SPECTRUMID=167 NAME=Lipoxin A4 (LMFA03040001) SMILES=C(/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O)=C/C=C/[C@@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2000 COLLISION_ENERGY=18 RTINSECONDS=3.61 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=154 57 11220 58.01 59 59.03 355200 60.92 5854 61.46 940 65.03 14370 67.48 3751 69.01 126000 71.05 87380 72.3 18710 73.2 15540 78.8 5908 79.3 1581 80.36 8024 81.04 108900 83.05 220500 83.95 2175 84.95 65810 86.87 43700 87.43 3333 88.87 319 91.02 68950 93.01 81580 94.04 3657 95.1 282200 96.37 2725 97.01 129300 98.01 29370 99.01 673200 100.99 36920 104.77 5394 105.5 16030 106.14 80810 107.25 84450 108.08 287 109.06 112400 110.91 21560 111.43 1833 113.09 344400 115.07 7473000 117.1 308400 118.76 13680 119.31 87390 120.24 3127 121.03 92560 123.01 47250 123.79 5906 124.82 101000 126.28 5809 127.21 82820 128.33 11000 129.87 405 130.74 2840 131.32 10690 132.17 10550 133.19 297300 135.13 1746000 138.58 3614 139.22 305100 142.01 9399 143 179100 144.12 451300 145.19 170000 146.57 9859 147.17 83360 148.18 9535 149.05 129000 151.27 30620 152.3 25470 153.08 21580 155.1 7449 157.02 98250 157.69 4161 159.01 30380 159.78 12110 160.34 4383 161.01 73620 161.67 17060 163.08 231900 165.06 272900 166.54 2360 167.25 24430 169.03 150000 170.27 16170 171.14 47860 173.14 35370 173.8 4329 175.09 160700 176.3 2339 177.11 17050 179.07 104600 179.85 4033 180.83 7469 181.45 6729 183.47 743 184 17690 187.18 21080 189.11 808200 191.11 16890 191.82 4948 193.07 140400 196.99 9137 199.11 280200 199.64 10990 200.38 1577 201.09 60950 201.61 4110 202.15 2320 203.89 6218 204.79 4201 205.36 7482 207.05 56100 212.72 4342 214.92 75830 215.52 13290 217.11 3519000 219.02 171900 221.36 5870 224.65 2887 225.43 4507 227.53 16670 229.01 22300 230.36 4636 233.05 137600 235.12 1772000 240.99 4124 242.56 2755 247.95 7351 248.89 19610 251.13 43800 253.02 18200 253.68 10560 255.95 2202 256.83 2794 260.93 28500 261.59 15150 266.1 26610 271.21 467000 274.1 2647 274.91 1631 277.35 2249 279.23 15370 289.14 464400 289.78 8798 290.51 887 297.14 20120 304.74 2387 307.09 183800 307.62 17080 315.15 163700 322.56 5667 333.02 42290 333.71 6164 351.1 512200 END IONS BEGIN IONS SPECTRUMID=171 NAME=PGA2 (LMFA03010035) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2000 COLLISION_ENERGY=12 RTINSECONDS=4.58 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=129 59.01 9682 65.05 1485 66.52 3665 67.1 27550 71.11 3625 79.1 1217 80.92 25560 82.59 625 83.19 9440 85.05 41800 86.84 13220 93.3 3288 94.12 208 94.67 16820 95.2 78330 96.74 15290 97.34 286 99.08 4678 101.4 1718 107.07 19680 107.99 9208 109.04 304000 111.14 15700 113.16 168300 115.33 1822 115.86 3037 118.45 1091 120.18 4227 120.73 8357 121.25 48090 123.08 46500 124.9 23440 125.41 8971 126.88 10350 131.27 6953 135.22 147300 137.08 23260 138.93 12760 145.16 5996 146.3 507 148.12 1918 148.97 20170 150.96 689 156 1366 158.45 3787 160.17 1881 161.1 100700 163.13 283800 164.05 3869 170.91 25910 171.41 5407 171.93 75420 172.51 6603 173.03 61930 173.9 184000 175.04 1073000 183.11 53050 185.12 44760 185.91 10780 186.96 74300 188 14600 189.09 6251000 190.13 5493 191.01 60870 191.97 9826 192.6 4060 193.32 3502 195.06 182100 196.75 5461 197.33 37860 198.51 943 199.18 15630 200.89 7934 202.79 25580 204.14 61250 206.04 163700 207.07 568200 209 189600 209.52 37270 210.74 8740 213.28 14250 215.07 44060 215.9 7208 216.58 6688 217.17 244000 218.3 4047 219.06 122400 220.58 11560 221.14 80590 223.37 15140 227 8050 228.29 7861 230.14 13360 231.07 2569 233.12 2339000 235.09 494400 237.3 7517 239.08 26520 240.86 2202 241.4 992 242.19 1760 243.12 18160 251.61 211 255.04 12190 258.23 1233 261.85 3522 262.45 9803 263.46 851 269.38 1548 271.13 23610000 274.58 2644 275.24 4646 276.17 12400 276.98 532 278.11 1585 278.68 1838 284.63 12120 287.07 8131 289.13 549100 291.35 6877 297.07 121100 297.62 1773 299.74 3915 305.98 3867 308.91 1382 315.1 18780000 325.05 1684 326.84 241 333.14 23470000 END IONS BEGIN IONS SPECTRUMID=168 NAME=Lipoxin A5 (LMFA03040012) SMILES=C(CCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,8-3-,13-9+,14-10+/t17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=349.2000 COLLISION_ENERGY=18 RTINSECONDS=2.65 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=165 52.81 1719 57.08 17150 57.96 2590 59.05 248400 61.07 12330 64.64 446 67.07 7128 69.11 200800 71.04 96190 72.65 4699 73.21 11640 79.14 1850 80.17 2574 81.05 53810 83.04 172300 83.93 997 85.14 59690 85.92 3980 86.52 3913 87.04 23780 91.18 57520 92.52 5626 93.17 39870 95.1 230500 96.13 3020 97.06 214400 98.08 11210 99.05 458600 101.24 54970 105.05 18810 106.12 59610 107.07 87030 107.86 11310 108.63 9343 109.15 104700 111.13 176400 113.11 103700 113.96 3830 115.08 6450000 117.08 147600 119.09 179400 120.07 9658 121.11 1245000 123.06 78540 123.96 12500 124.56 2074 125.12 59660 126.46 3084 127.11 35370 127.81 2541 128.94 51570 131.06 24930 132.04 3888 132.61 2433 133.18 215100 134.23 38550 135.17 1395000 136.6 14390 137.18 172600 138.66 301 139.23 30240 141.22 2101 141.79 1434 143.04 145100 144.09 452400 145.11 230900 146.12 25310 147.04 88390 147.61 3525 148.51 14720 149.25 42770 150.91 816 151.6 8794 152.29 18860 155.03 7450 156.87 29260 157.76 16870 159.07 101400 159.94 11500 161.15 92410 163.04 173700 164.11 784700 165.28 44670 166.31 9591 167.23 24520 167.86 1034 169.01 105900 170.21 5807 171.14 160700 171.77 6380 172.35 2702 173.04 75100 173.98 1975 175.16 124500 177.15 40460 177.79 1527 178.99 65160 179.9 5893 182.6 953 183.16 310 185.98 23330 187.12 92570 189.07 585200 190.08 3941 191.39 2830 193.05 78550 195.06 13500 195.97 2497 197.05 3777 198.13 4499 199.08 8362 199.72 9308 203.06 7960 203.6 5354 205.56 9156 207.19 72710 211.09 10930 213.45 18420 215.13 2360000 216.62 311 217.18 12020 218.02 8219 218.98 30670 220.68 2881 222.7 6123 224.12 5964 230.13 1448 231.22 9993 233.16 1316000 234.72 501 235.28 42900 235.96 11540 237.11 20600 240.61 2248 244.1 3459 249.55 3747 251.07 126800 251.58 2379 256.57 4371 259.05 9635 259.57 1357 262.06 316600 264.25 41180 267.19 5388 268.62 12160 269.17 35790 271.38 3125 272.77 1323 276.82 3865 280.05 23700 287.16 156100 287.74 2532 288.38 2467 289.61 2342 295.23 4062 298.06 2460 303.78 2160 305.07 115900 306.84 3128 310.6 3287 313.11 54270 316.56 3983 328.65 6379 330.94 82160 349.11 500500 END IONS BEGIN IONS SPECTRUMID=169 NAME=Lipoxin B4 (LMFA03040002) SMILES=C(/C=C/[C@@H](O)CCCC(O)=O)=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2000 COLLISION_ENERGY=18 RTINSECONDS=2.84 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=139 56.44 2406 57.1 52580 58.98 788000 64.95 3926 66.55 3904 67.32 6578 69.12 444300 71.1 668300 73.01 1342 77.09 6580 81.17 12120 82.24 3651 83.09 201000 85.03 91710 86.94 34570 89.1 3524 91.15 38660 92.96 67430 95.04 7255 96.96 32790 97.87 4116 98.8 18510 99.31 27040 101.42 415 104.1 708 104.77 5468 105.29 21990 106.17 2456 107.13 383200 108.16 4406 109.07 460900 111.11 294000 113.15 330600 115.07 820000 119.15 311300 121.08 244900 123.09 130800 124.05 1309 126.09 1020 127.14 31130 127.81 5757 129.12 1459000 131.03 27670 133.18 66320 133.94 20210 135.17 77110 136.67 1242 137.29 126300 139.22 301400 141.15 108900 143.09 46680 143.6 2715 146.19 28140 147.1 156200 148.15 14840 149.11 287600 150.09 4573 151.08 97570 151.63 2311 153.05 120100 154.07 12570 155.1 1312000 156.05 953 157.1 47590 158.09 5784 158.66 9569 159.17 130400 160.04 13980 161.14 393100 163.12 1526000 165.12 943300 166.23 2952 169.12 24460 171.1 182600 174 17990 175.13 92960 176.11 16740 177.13 745800 179.03 62600 180.08 6141 181.02 1490000 182.56 585 187.7 4837 189.08 1174000 190.27 12390 191.14 579200 193.06 3891 194.15 500 195.04 47240 197.17 32670 201.23 650600 203.1 124600 204.69 5387 205.24 70330 206.17 578 207 76700 207.54 26750 210.18 4722 211.79 3842 213.19 3607 213.93 9334 215.06 142900 215.61 5715 217.72 5327 219.16 80780 221.11 2629000 223.11 50020 225.11 17150 228.67 406 231.55 5629 233.13 1246000 237.17 49830 239.22 6201 240.76 4951 243.49 51490 246.55 3225 249.49 2999 251.09 234500 253.12 186100 253.75 2463 258.57 3790 259.27 7047 264.38 5663 267.74 4073 269.39 10910 271.11 364600 272.64 5146 277.45 10150 279.05 62840 287.53 1611 289.03 80470 295.47 827 297.19 143000 311.44 4583 315.05 1202000 323.3 4579 333.04 387300 349.35 1238 351.1 2251000 END IONS BEGIN IONS SPECTRUMID=175 NAME=PGD3 (LMFA03010142) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1 ADDUCT=[M-H]- PEPMASS=349.2000 COLLISION_ENERGY=18 RTINSECONDS=2.21 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=93 56.56 2248 58.77 14590 67.11 6150 71.13 3865 81.22 33790 82.76 3713 83.33 2707 85.23 3433 86.88 7400 93.7 1485 94.54 3272 95.24 33300 97.13 1309 101.14 3713 106.79 58400 108.94 24280 110.95 1386 113.04 10550 118.94 14540 121.11 47480 122.99 23070 124.97 20650 126.16 5233 127.16 1246 131.11 649 132.98 11850 135.12 46360 135.9 1669 137.07 9504 145.05 13570 146.65 1643 154.99 1519 158.17 70690 160.03 41140 161.11 67930 163.08 30950 171.13 22030 172.84 5948 173.58 13650 174.97 31640 183.81 2607 185.67 30780 186.36 10760 187.05 41440 189.1 7043000 191.05 5269 197.9 1438 200.03 1030 201.3 32030 201.94 4658 203.07 26760 204.42 5073 206.21 3017 209 51320 209.51 9293 212.47 11010 212.99 8432 215.15 247300 216.82 6442 218.65 14650 219.26 22120 226.52 20250 227.36 26990 228.22 82960 231.06 29970 231.73 8254 233.09 19540000 235.17 241200 236.99 1864 242.34 5191 243.14 9659 243.97 11680 245.46 7671 247.43 12160 251.12 1872000 253.21 9906 261.1 13780 269.12 25100000 270.73 1954 271.92 2494 279.23 2050 280.51 8565 281.19 2588 285.36 17670 287.17 642000 287.68 24180 288.91 30400 295.31 17200 313.1 7358000 319.02 11090 329.39 9266 331.09 4497000 349.06 367800 END IONS BEGIN IONS SPECTRUMID=170 NAME=Neuroprotectin D1 (LMFA04040001) SMILES=C(CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2000 COLLISION_ENERGY=15 RTINSECONDS=5.77 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=166 52.89 292 54.7 3715 55.3 2441 56.71 1802 57.25 29750 59.03 39830 65.19 2418 67.02 27240 69 96860 70.97 22420 79.11 7867 80.1 3395 81.09 51090 83.16 70320 85.17 17400 91.02 24370 93.06 2388000 95.13 72840 95.93 1453 97.06 106500 99.6 6476 102.62 2117 105.13 33890 107.07 161000 108.12 74080 109.12 197100 109.66 5278 111.05 307400 117.55 8528 119.11 109600 119.76 5626 120.31 11090 121.03 101100 123.1 280300 124.6 1479 125.19 23600 131.21 21220 133.14 68320 134.91 21110 136.14 2549000 137.14 1543000 139.12 13840 141.13 14000 142.75 8960 145.17 49530 145.9 7731 146.49 11100 147.16 44170 149.24 96940 151.18 124800 151.98 13090 153.11 9550000 154.56 2000 155.27 7792 156.17 1341 157.06 5856 159.16 116800 161.09 485600 162.18 2519 162.98 163800 163.54 17770 165.13 3133 169.42 4489 170.98 20250 171.71 5848 172.21 877 173.18 85780 174.99 74060 175.8 7649 176.68 5812 177.18 247600 179.01 32140 181.1 315000 183.05 28730 184.06 16690 184.68 3510 185.24 49620 185.98 48200 186.79 35150 188.09 1523000 189.19 135300 191.03 41100 195.05 59770 195.61 1335 197.18 52750 197.84 4382 199.16 280700 201.05 244600 201.85 67560 203.09 108300 204.13 7581 204.99 72250 206.12 7564000 209.24 12800 210.11 2702 211.72 4028 213.02 28120 214.06 14350 215.25 29230 216.01 5167 217.12 1180000 219.15 239400 220.1 3669 221.05 55140 223.05 139500 224.16 4970 225.01 33770 227.18 230800 228.31 19170 229.03 117400 230.05 4366 231.01 2759 233.16 82290 234.6 557 235.94 3139 237.05 10050 237.83 6822 239.66 8278 241.02 22670 241.58 2638 242.4 10320 243.14 412100 244.15 1190 245.12 501900 246.2 37130 247.08 370900 249.33 1748 251.15 13290 253.01 48760 254.22 9049 257.21 719 261.08 799400 262.14 7055 263.14 39210 268.13 21810 269.03 52500 271.05 67870 272.02 807300 279.12 398900 281.74 3416 285.4 9602 287.17 14420 288.51 1247 289.24 57490 290.1 461400 292.53 448 294.64 9023 297.12 1370000 303.01 12840 305.24 14780 308.72 1870 312.92 51420 313.46 4898 315.05 362900 320.78 5215 321.57 2654 323.05 288900 323.66 5667 324.21 1583 325.59 2434 329.11 3642 331.36 14260 339.51 14390 341.06 908300 357.21 3007 359.11 6494000 END IONS BEGIN IONS SPECTRUMID=178 NAME=PGE2 (LMFA03010003) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2000 COLLISION_ENERGY=12 RTINSECONDS=2.67 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=91 59.16 5473 65.21 9753 66.7 16280 67.49 3896 71.5 434 81.31 3839 83.01 2131 84.72 5586 86.96 6462 94.94 37780 96.96 5551 107.04 30720 108.48 2887 109.13 112300 110.96 9035 113.11 28410 114.94 3027 119.03 7966 120.03 734 121.2 17800 124.71 9177 127.19 4909 132.94 6419 135.03 42650 137 7536 144.84 5664 147.06 12260 151.41 3266 154.93 9601 157.86 4144 158.61 18130 159.4 22910 161.24 13330 163.24 69050 164.35 6217 171.03 8067 172.34 27340 173.18 7296 174.01 116500 175.14 385500 181.56 4541 183.33 23360 184.78 8883 187.07 2448 187.99 9607 189.09 4055000 190.83 11280 192.4 2478 195.19 17940 196.96 16150 197.5 6620 200.49 19630 203.52 11150 204.02 5518 206.05 31740 207.1 187200 209.45 13240 212.84 7927 213.53 2531 214.73 8496 215.27 594 217.29 130500 223.5 10670 228.7 5710 229.89 1827 231.27 20120 233.09 2276000 235.23 196100 238.58 2801 239.24 12500 243.53 610 247.45 13510 253.61 3695 256.36 7015 257.16 5815 259.44 2200 260.79 16510 262.83 9596 269.99 1801 271.14 13730000 279.08 1898 284.79 2276 289.1 233900 292.49 1510 293.02 2183 297.08 71850 302.74 8451 308.93 1611 315.11 18940000 333.11 15420000 351.14 3602000 END IONS BEGIN IONS SPECTRUMID=172 NAME=PGB2 (LMFA03010018) SMILES=C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2000 COLLISION_ENERGY=18 RTINSECONDS=4.78 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=155 55.66 1999 56.61 4159 57.15 44290 58.86 30660 59.41 2486 66.95 35010 71.08 10030 75.16 185 79.06 1403 79.78 8433 80.97 54080 83.02 105700 84.42 3329 85.1 57940 89.24 4980 92.55 2669 93.08 46220 94 2938 95.03 103800 97.14 22900 99.02 3209 100.67 11090 104.65 1190 106.03 17860 107.03 102700 108.01 1998 109.08 1553000 111.18 104100 113.12 1750000 114.54 618 115.11 11590 118.9 17930 120.22 11120 121.14 238900 122.04 2678 123.09 104800 125.09 99670 126.7 4571 127.21 20460 130.91 7004 132.93 12060 134.58 12200 135.26 85850 135.99 2124 137.1 469300 139.11 39760 140.53 2255 143.75 4302 144.93 12480 145.52 4796 146.39 4615 147.15 28350 148.22 3731 149.04 19270 150.02 9743 151.17 16410 152.92 19370 157.1 51520 159.51 8820 160.2 8239 161.1 79480 161.86 14580 163.13 1007000 164.26 4073 165.13 23200 167.34 1121 169.12 2558 173.13 88080 173.82 6535 175.1 4497000 177.07 48850 177.59 7421 181.41 1592 182.41 4636 183.1 284200 184.61 10510 185.12 270200 186.14 31730 187.03 104300 187.9 16070 189.04 147200 189.75 137 191.08 695500 191.99 34190 192.52 2534 195.09 316400 195.61 7318 197.12 111900 198.98 55690 199.99 7635 200.93 10810 202.25 8095 202.87 36910 204.09 853800 206.08 748000 207.07 1148000 209.04 287600 210.55 3349 212.9 10230 213.54 16340 214.47 8112 215.14 115 217.07 608600 218.27 23330 219.13 281900 221.2 248000 222.8 17150 223.4 1195 225 1803 225.64 3814 227.05 1138 228.51 1922 230.47 10190 231.18 56130 232.24 17690 233.06 38410 235.12 3028000 237.24 10140 239.08 104100 239.6 1845 241.78 643 243.2 7202 246.74 12440 249.31 3859 253.09 6998 254.9 19500 257.95 20830 259.33 4626 261.01 16780 261.67 5007 263.17 42830 264.19 36400 266.52 611 267.09 1403 269.38 5223 271.11 1273000 272.03 474 274.75 4407 275.3 4325 276.01 52590 276.66 6172 277.99 12110 287.02 46860 287.57 1307 288.99 245300 289.49 23170 290.59 2660 291.19 111000 295.01 435 297.01 311800 303.23 1233 305.24 8233 315.12 3632000 318.24 3196 333.09 8742000 END IONS BEGIN IONS SPECTRUMID=173 NAME=PGD1 (LMFA03010049) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2000 COLLISION_ENERGY=12 RTINSECONDS=2.92 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=73 66.65 828 80.87 6281 87.07 330 92.53 329 96.67 1341 100.75 4228 105.93 8575 111.18 10060 116.78 4128 121.3 6217 122.61 1002 123.14 47960 129.22 7209 130.8 3996 132.99 961 136.32 2613 136.96 2349 140.94 3815 143.47 2915 149.3 3121 151.35 4833 159.67 2310 165.12 15690 167.27 8731 172.98 1637 174.67 3349 175.25 4446 176.99 5199 184.61 5941 185.35 1455 188.18 5414 188.83 5860 189.8 3048 191.16 78540 193.39 10600 197.35 7540 199.14 483 203.75 4776 204.49 3810 205.15 27820 207.11 960 208.67 1479 212.97 6424 214.95 3231 216.93 67680 218.67 6581 219.37 27720 228.05 1149 231.06 6195 233.2 4890 235.1 9262000 238.33 1689 243.13 1073 250.83 7731 251.44 3285 253.12 837800 255.21 731 266.67 851 273.12 974300 274.66 5319 275.26 5731 279.92 3523 284.82 16 291.54 1141 293.84 1506 299.12 52290 311.13 1729 313.38 2123 315.58 4372 317.09 30230000 320.6 2373 335.12 4415000 353.08 387500 END IONS BEGIN IONS SPECTRUMID=174 NAME=PGD2 (LMFA03010004) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2000 COLLISION_ENERGY=12 RTINSECONDS=2.94 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=78 59.52 2535 69.13 7662 70.78 2794 71.33 1493 79.87 6871 80.94 3916 86.73 9615 93.28 2416 95.13 44190 96.74 667 106.04 5360 106.74 5211 107.44 16530 108.93 12780 113.04 7086 117.25 3146 119.5 1049 121.24 22060 123.18 4469 126.73 608 128.79 67 133.06 6272 135.06 8097 144.43 4764 146.99 4456 151.46 1961 157.52 3052 158.21 15170 159.1 3735 159.96 24000 160.77 3407 161.28 19370 162.9 6129 167.8 5111 169.41 4648 171.48 1851 172.96 9449 174.87 4669 181.43 6572 186.35 4888 187.07 21750 189.09 3836000 192.74 537 196.56 3633 200.64 1014 201.15 4009 205.83 5337 206.7 9356 212.9 5323 213.4 3483 215.11 45940 217.13 31490 220.2 1663 221.47 5850 229.12 4591 230.74 11860 231.26 45430 233.11 9300000 235.01 20970 236.9 721 242.06 754 251.11 1008000 255.03 5255 256.96 7112 271.11 8843000 276.58 3671 289.17 64820 296.71 4754 297.34 53280 299.32 2913 304.85 2371 306.64 12670 311.54 1627 313.08 17900 315.1 12990000 333.1 3721000 341.92 3080 351.07 428600 END IONS BEGIN IONS SPECTRUMID=1112 NAME=TXB1 (LMFA03030008) SMILES=C(CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)OC(O)C[C@@H]1O)(=O)O FORMULA=C20H36O6 INCHI=InChI=1S/C20H36O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18+,20?/m0/s1 ADDUCT=[M-H]- PEPMASS=371.2439 COLLISION_ENERGY=-15 - -25 RTINSECONDS=7.85 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=63 112.7417 14000 130.575 3000 147 4000 147.4 3000 168.5 6000 168.9 3000 171.0304 1584000 180.4 6000 180.875 4000 189.8571 49000 192.6 4000 192.8 3000 194.7571 13000 195 5000 197.0412 1003000 212.3 3000 212.9231 38000 216.7 4000 216.925 3000 219.1 4000 220.7 5000 222.7 4000 222.9 4000 223.2 4000 229.175 6000 242.8 8000 244.8 4000 246.9 3000 255 3000 257.2 3000 259.1286 4000 266.4167 6000 266.8 27000 267.1 6000 277 4000 284.9 3000 287.1 8000 287.3 5000 289.1556 36000 289.5 3000 289.9 3000 290.625 12000 291.258 109000 297.1 4000 306.95 6000 309.1667 67000 310.6 17000 310.9 45000 311.925 3000 312.8 11000 317.075 5000 327.1 33000 327.3 7000 330.8667 5000 338.8428 11000 339.3 7000 350.9833 5000 352.5357 16000 352.8 10000 353.0688 32000 353.9 3000 370.8267 13000 371.1364 74000 END IONS BEGIN IONS SPECTRUMID=176 NAME=PGDM (LMFA03010244) SMILES=[C@H]1(CCC(=O)CCC(O)=O)[C@@H](O)C[C@H](O)[C@@H]1C/C=C\CC(O)=O FORMULA=C16H24O7 INCHI=InChI=1S/C16H24O7/c17-10(6-8-16(22)23)5-7-12-11(13(18)9-14(12)19)3-1-2-4-15(20)21/h1-2,11-14,18-19H,3-9H2,(H,20,21)(H,22,23)/b2-1-/t11-,12-,13+,14+/m1/s1 ADDUCT=[M-H]- PEPMASS=327.2000 COLLISION_ENERGY=18 RTINSECONDS=0.8 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=127 55.14 2520 57.07 15790 58.86 7334 65.2 7306 66.55 3126 67.33 6550 68.91 23650 71.11 1143000 72.81 16770 79.08 1126 80 27140 81.05 117300 82.18 21510 83.02 120100 84.59 7314 85.13 42900 89.26 3683 91.3 4023 93.25 12140 95.02 60050 95.82 1306 96.93 183000 98.03 900800 99.11 92990 100.99 94020 103.1 1815 106.95 38860 107.71 480 109.05 261000 110.02 24990 111.01 334900 112.17 8711 114.98 222500 117.17 694 119.12 372900 121 69680 123.09 118900 124.32 5837 125.15 15610 126.13 11300 127.09 69940 129.07 35270 131.06 18420 131.9 2003 132.8 2876 133.39 3622 135.07 827200 137.06 876000 138.6 5452 139.17 36310 141.23 25380 145.07 51970 146 5494 147.08 366700 149.1 724400 150.38 20980 151.27 27040 151.97 11710 153.07 1118000 159.02 6327 160.24 844 160.96 21590 161.51 4191 163.05 315700 163.86 21710 164.97 603800 166 12870 167.01 659800 173.13 13270 173.85 3888 175.91 2151 177.09 320500 178.99 102000 180.92 8716 182.02 35480 184.02 578100 185.11 61310 187.16 3251 188.5 1304 189.95 6832 190.95 48010 192.04 58320 193.81 2614 195.01 66650 198.49 1910 199.33 5364 200.88 20260 201.42 24060 203.04 465200 206.92 1542000 208.7 7942 209.22 48540 210.97 48610 219.11 210800 221.07 151600 224.29 2206 229 99830 229.68 7601 230.94 4899 232.48 1041 233.23 5349 233.88 5230 234.84 39680 237.76 6380 238.88 4119 239.43 3314 241.74 4319 243.57 5167 245.03 23580 247 673600 251.04 14210 253.01 1858 254.85 11710 255.45 4387 260.66 1917 265.03 10410000 266.89 1037000 268.99 9746 272.98 34510 280.95 3168 283.02 21200000 291.07 145600 294.81 8936 309 2876000 313.58 927 318.97 4372 327.01 5345000 END IONS BEGIN IONS SPECTRUMID=177 NAME=PGE1 (LMFA03010134) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2000 COLLISION_ENERGY=12 RTINSECONDS=2.82 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=77 57.42 3483 59.18 4802 66.78 3340 72.55 4344 79.89 4960 88.83 5323 96.92 8256 98.86 35 105.46 3702 107.52 1997 111.22 1965 112.6 1069 113.21 22430 114.9 392 121.21 11300 123.26 12590 124.97 1835 128.81 6934 131.03 523 134.81 9698 137.12 103900 144.89 2158 149.33 3428 155.26 2390 159.21 3342 160.52 1709 161.16 10940 163.05 1306 173.9 6675 176.78 4247 177.5 2350 178.58 779 179.1 6611 184.83 3225 185.52 9609 191.09 83750 191.99 6917 192.97 15270 197.01 10920 197.99 5068 198.93 1085 200.51 1856 204.69 1323 205.22 12850 208.06 8053 208.96 86390 212.68 3802 214.9 6180 217.43 6480 219.1 50860 221.08 192200 223.05 60780 231.25 8457 235.09 7687000 240.85 1401 249.51 5166 253.19 7364 254.92 9295 255.78 5664 261.07 835 264.81 16680 267 2896 269.37 3377 273.12 1263000 275.5 10730 280.52 982 281.22 5810 284.84 3830 286.73 14710 291.21 6231 294.57 2831 299.15 22540 301.12 1551 311.23 2552 317.1 43320000 335.09 8434000 353.13 5280000 END IONS BEGIN IONS SPECTRUMID=783 NAME=(+/-)-18-HEPE (LMFA03070033) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.15 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=19 160.9671 30909 161.3611 11515 201.0415 44242 215.1056 249090 233.0952 23636 234.9529 65455 245.1022 23030 248.9 14848 255.1356 220000 257.0114 91818 259.1344 231820 266.9523 144240 268.9423 97576 273.1102 140610 276.9163 243330 288.8528 65152 296.9126 606360 299.1568 167880 316.9552 3089700 END IONS BEGIN IONS SPECTRUMID=179 NAME=PGE3 (LMFA03010135) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=349.2000 COLLISION_ENERGY=12 RTINSECONDS=2.03 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=132 56.82 7555 59.09 9583 67.21 30400 68.77 503 71.06 2654 80.2 2595 81.07 10850 83.31 5322 85 10610 87.1 1035 90.71 6107 92.74 5394 93.34 1155 94.8 47660 95.38 45160 97.09 12690 105.48 7083 106.11 2906 107.03 30560 107.84 2350 109.13 174100 111.18 25320 113.06 17250 119.22 2373 120.71 7240 123.04 39430 125.34 12300 127.52 2921 129.09 3383 133.06 69210 135.18 50610 137.22 16400 141.02 1448 141.56 349 144.77 5889 147.16 24510 147.81 3348 149.28 34980 151.01 28800 154.8 6258 157.16 3202 158.09 2273 158.84 23170 159.46 17390 161.04 198900 161.94 3336 163.14 60820 163.77 3808 170.66 6455 171.27 22110 172.1 58640 173.14 141100 174.19 15590 175.06 223300 176.99 1866 177.51 500 178.98 19110 181.06 66770 182.88 50020 185.11 246200 186.09 8715 187.09 97730 189.12 3441000 190.84 8654 192.03 19190 193.41 17490 198.16 794 199.04 682 199.66 4347 201.13 38460 202.12 233400 202.87 26920 203.68 10280 204.48 41720 206.41 15510 207.16 172200 209.07 325500 210.96 7938 214.02 28560 214.74 47560 215.38 103400 216.52 19580 217.14 87620 217.82 3356 219.05 40170 221.17 610100 222.05 3772 223.08 316200 226.54 5219 227.13 25550 227.97 37840 230.24 24610 231.18 42170 231.69 7224 233.08 2135000 235.04 119200 237.44 9184 239.81 3941 241.21 27080 244.97 47620 247.29 1953 251.16 7881 253.02 7222 254.37 18330 255.81 7955 257.15 12420 259.08 5046 260.7 1557 262.08 612500 263.02 2818 264.52 4009 266.97 10150 269.14 15050000 272.82 5564 273.47 31740 274.26 45690 276.8 4120 277.66 1624 280.15 6756 283.02 9732 284.62 9155 287.16 552500 290.96 7538 295.11 55080 300.75 1986 302.29 3611 303.26 16640 313.08 8299000 321.38 2461 331.09 6760000 345.23 3815 349.11 2430000 END IONS BEGIN IONS SPECTRUMID=180 NAME=PGF2alpha (LMFA03010002) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2000 COLLISION_ENERGY=18 RTINSECONDS=2.52 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=161 55.13 956 56.84 4841 58.43 4439 59.01 67210 61.47 1214 64.99 4982 66.75 20900 67.36 4112 68.98 71670 70.96 243500 73.26 1798 79.05 1213 80.16 3559 81.09 32650 82.35 2051 83.15 194500 85.09 87330 87.1 4110 90.8 12550 93.21 640 94.81 29400 95.44 12000 96.99 104200 99.06 246900 100.89 20380 102.77 854 105.01 47550 107.17 20280 107.95 15890 108.56 13490 109.09 105000 111.12 654300 112.98 409300 113.61 10440 115.09 40930 117.19 1372 119 136800 119.89 17100 120.66 2447 121.22 29510 122.04 10050 123.1 181300 125.06 104300 126.74 6870 127.35 14590 128.54 9403 129.24 73800 130.78 11310 133.01 20710 133.66 3450 135.1 111900 137.05 257900 139.01 83880 139.73 2175 141.14 710 145.08 6367 147.15 128200 148.12 5133 148.81 18610 149.52 23700 150.12 17900 150.68 5133 151.2 26920 153.26 17950 154.59 5237 155.31 11170 156.74 16480 159.01 58470 160.17 29240 161.21 24290 162.97 76790 163.58 8530 165.11 1521000 167.24 50680 169.22 16110 171.1 1689000 172.11 2448 173.09 1276000 174.3 2808 175.07 78160 175.71 22130 176.73 29190 177.38 36000 178.04 12140 178.58 3911 179.14 24960 179.89 8577 180.46 37410 181.08 499000 183.01 80560 185.13 140300 186.8 9859 187.51 983 188.99 22980 191.14 1532000 193.09 4669000 194.79 56170 195.4 27440 196.13 4093 197.13 43820 198.96 26140 199.54 5594 201.03 185400 203.09 47690 204.79 22030 205.39 61890 207.06 94120 207.76 8631 209.11 1439000 211.15 379900 214.43 1430 215.11 23550 217.1 1281000 219.09 910400 221.11 684000 223.16 43270 224.85 3684 226.19 7270 226.7 5985 229.15 229000 232.12 1102 232.99 17860 235.13 1416000 236.1 9380 237.14 209000 238.19 5903 238.95 10230 241.46 1129 243.19 27560 244.02 4619 244.99 36280 247.18 2438000 250.82 80 253.17 170800 255.16 1426000 257.2 10240 258.27 6717 261.28 73870 263.11 743500 265.2 477200 269.33 18660 270.95 39860 271.55 6787 273.14 2772000 274.99 16780 275.53 8261 278.95 32490 281.05 514900 285.31 2025 286.95 7436 287.53 2545 289.04 208700 291.11 5496000 299.06 1955000 307.08 59500 309.09 13700000 314.73 4516 317.15 2415000 333.17 5312 335.12 2910000 353.13 38880000 END IONS BEGIN IONS SPECTRUMID=1151 NAME=13,14-dihydro-15-keto-PGF2alpha (LMFA03010027) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=30 RTINSECONDS=10.82 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=93 51.372077941895 3324.1926269531 51.760364532471 3118.8981933594 53.882110595703 3696.7536621094 57.03413772583 9454.5322265625 59.013401031494 6171.357421875 61.777969360352 3350.2280273438 62.836639404297 3438.1696777344 67.228317260742 3306.9978027344 67.276145935059 3403.8046875 68.800659179688 3845.7006835938 83.050010681152 5092.419921875 85.263496398926 3544.193359375 91.248321533203 3586.6418457031 93.132919311523 3520.1711425781 93.792617797852 3604.666015625 97.065780639648 5830.689453125 102.29940032959 2796.900390625 102.30131530762 5561.0830078125 109.06578826904 7316.8759765625 113.09712982178 155643.96875 115.48560333252 3215.7172851562 123.08155822754 10709.918945312 127.1128616333 4090.046875 135.08151245117 12222.098632812 139.11265563965 5174.22265625 143.09886169434 3211.6767578125 147.11773681641 5554.8623046875 150.54365539551 3318.3200683594 151.11282348633 10363.704101562 159.11761474609 4167.6157226562 162.44163513184 3002.349609375 163.11268615723 11783.28515625 165.12829589844 40842.75 176.98835754394 4723.7290039062 177.09197998047 13631.260742188 177.12843322754 25041.642578125 181.12326049805 6641.3828125 181.67379760742 3422.0578613281 183.10252380371 172710.46875 186.41421508789 4090.15625 191.1076965332 22156.462890625 191.14401245117 62004.23828125 193.12330627441 5818.0708007812 195.10258483887 187338.828125 201.0032043457 4175.84765625 201.6233215332 3459.404296875 203.10772705078 12627.649414062 208.14720153809 4159.642578125 209.11820983887 83893.703125 209.1544342041 4369.5390625 209.46147155762 3492.3010253906 217.15969848633 7137.8090820312 218.9880065918 3281.0224609375 219.13871765137 9921.466796875 221.11845397949 25047.44921875 223.17031860352 85763.4140625 228.98963928223 5199.9516601562 235.13397216797 7744.8740234375 235.17039489746 4863.6020507812 235.54191589356 3501.2546386719 244.98449707031 9453.7529296875 245.00364685059 3837.7915039062 248.99580383301 13121.607421875 251.16558837891 5120.8603515625 264.99063110352 4604.1372070312 265.00942993164 5934.2587890625 266.9860534668 10497.642578125 268.90606689453 4220.2622070312 269.00305175781 4498.1630859375 272.9792175293 10165.272460938 272.99813842773 6161.5078125 273.18521118164 3790.357421875 273.22247314453 14001.59375 291.19659423828 64951.61328125 291.23291015625 116198.8359375 292.98519897461 10298.4140625 299.20126342773 4970.3056640625 302.83532714844 8230.666015625 309.20709228516 32789.1953125 310.90686035156 4368.0249023438 310.91647338867 19947.666015625 312.99145507812 9736.947265625 317.21200561523 57596.37890625 332.97836303711 18020.02734375 332.99768066406 5824.7905273438 335.22277832031 96240.7109375 349.97564697266 4665.8022460938 352.98550415039 4080.9924316406 353.0055847168 4395.2236328125 353.23330688477 1508511.875 354.23620605469 19900.521484375 360.9631652832 3703.1667480469 369.53030395508 3543.8381347656 END IONS BEGIN IONS SPECTRUMID=1152 NAME=13,14-dihydro-15-keto-PGD1 (LMFA03010255) SMILES=[C@H]1(CCC(=O)CCCCC)C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-18,22H,2-14H2,1H3,(H,24,25)/t16-,17-,18+/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=30 RTINSECONDS=12.26 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=71 50.307762145996 2489.8688964844 50.979202270508 2581.642578125 51.457386016846 2590.2731933594 55.885372161865 2701.4145507812 56.420829772949 2262.810546875 59.013362884521 6535.8032226562 59.086177825928 2381.6296386719 60.847625732422 2727.2407226562 65.962120056152 2460.0803222656 68.876373291016 2551.5874023438 72.445404052734 3308.2653808594 73.908073425293 3238.3305664062 79.321594238281 2625.9089355469 102.29421234131 3294.3610839844 109.06577301025 34526.5234375 111.32759094238 3204.5798339844 112.98545837402 4191.9272460938 113.0970993042 67266.984375 115.48152160644 3260.2416992188 131.39094543457 2860.7238769531 138.71737670898 2730.3386230469 138.72041320801 2801.1958007812 150.71817016602 2980.4506835938 150.83282470703 3124 152.75718688965 3194.5207519531 165.12829589844 10436.77734375 177.12835693359 46791.25 178.82138061523 3033.3540039062 188.28039550781 2751.4606933594 191.10740661621 3718.4321289062 194.95529174805 3105.1293945312 199.27203369141 2619.8203125 200.00831604004 3300.9685058594 202.98689270019 3318.7839355469 203.08651733398 2831.1027832031 203.10777282715 20562.080078125 203.9637298584 2768.3017578125 209.11819458008 542968.1875 210.12153625488 5550.1884765625 216.98887634277 2903.4057617188 221.11819458008 402812.34375 222.12144470215 3757.3483886719 226.01049804688 2800.3247070312 227.12875366211 6421.9833984375 228.98922729492 5104.5629882812 237.14982604981 4720.8735351562 244.98445129394 7648.9755859375 248.99600219727 5133.9038085938 264.99011230469 5842.7734375 266.98638916016 7862.2875976562 268.90612792969 5057.3227539062 272.97933959961 6197.1870117188 272.99792480469 8258.3681640625 275.20108032227 3259.7360839844 290.20294189453 2937.2939453125 292.98489379883 13620.352539062 293.0041809082 4287.5053710938 295.06784057617 2716.1342773438 302.83657836914 6045.9008789062 304.98348999023 3085.7326660156 310.91613769531 15876.670898438 312.97445678711 3295.7470703125 312.99105834961 11284.90234375 313.00979614258 4797.8828125 317.21200561523 53384.60546875 332.97811889648 18208.703125 332.99755859375 8177.6879882812 335.22283935547 147569.59375 336.22674560547 4072.4438476562 352.98440551758 5576.7626953125 353.20053100586 24299.953125 END IONS BEGIN IONS SPECTRUMID=1153 NAME=13,14-dihydro-15-keto-PGE1 (LMFA03010145) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-17,19,23H,2-14H2,1H3,(H,24,25)/t16-,17-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=30 RTINSECONDS=11.37 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=68 54.792030334473 2000.1508789062 57.034118652344 3790.1135253906 59.013439178467 2737.4130859375 65.988861083984 1914.8150634766 66.430755615234 1980.4873046875 66.793525695801 1752.4024658203 72.962257385254 2081.8798828125 76.296226501465 1896.9133300781 77.286308288574 2074.9794921875 79.748321533203 2186.0783691406 89.704742431641 1894.9968261719 91.016792297363 2002.1313476562 96.960098266602 7158.15625 100.17536926269 2009.5961914062 100.99293518066 2439.9936523438 101.69346618652 2027.2867431641 102.29138946533 3356.9147949219 102.86388397217 2876.1440429688 103.73506164551 1924.5921630859 104.20654296875 1774.9770507812 113.09718322754 145920.328125 113.21923065185 1864.84375 114.04029083252 2304.9228515625 116.89771270752 2015.1854248047 123.08145904541 13590.149414062 137.09719848633 4294.3017578125 163.5061340332 2337.7805175781 176.98809814453 3909.5959472656 177.12850952148 21969.126953125 185.11831665039 42822.87109375 194.92791748047 2650.0444335938 194.93754577637 2178.6669921875 194.95590209961 3177.7250976562 197.11833190918 10300.950195312 203.10778808594 4869.0502929688 207.96792602539 3209.5209960938 209.11834716797 226817.390625 212.96246337891 2257.103515625 219.13851928711 3078.8913574219 221.11834716797 282149.46875 225.29629516602 2212.0544433594 228.98951721191 3941.6477050781 235.13441467285 2545.71484375 239.12864685059 3368.2915039062 248.99568176269 2663.3935546875 252.9920501709 2162.8525390625 266.98657226562 3727.5471191406 271.5046081543 2433.23828125 272.99859619141 2883.5053710938 273.22277832031 6851.4497070312 274.60467529297 2127.4187011719 302.83053588867 2650.283203125 302.83877563477 2976.6672363281 309.72338867188 2172.986328125 310.9069519043 3746.2629394531 310.91644287109 18077.619140625 312.97442626953 2693.3696289062 312.99145507812 3913.0891113281 317.2121887207 121330.625 318.21527099609 3490.7258300781 332.97833251953 4459.7631835938 332.99844360352 2911.2641601562 335.22296142578 567650.25 336.22686767578 6912.1928710938 353.00286865234 1984.6494140625 353.2004699707 149013.96875 354.20416259766 2283.9758300781 354.81112670898 2147.8286132812 END IONS BEGIN IONS SPECTRUMID=1154 NAME=13,14-dihydro-15-keto-tetranor Prostaglandin D2 (LMFA03010245) SMILES=[C@H]1(CCC(=O)CCCCC)C(=O)C[C@H](O)[C@@H]1CCC(=O)O FORMULA=C16H26O5 INCHI=InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-13,15,19H,2-10H2,1H3,(H,20,21)/t12-,13-,15+/m1/s1 ADDUCT=[M-H]- PEPMASS=297.1707 COLLISION_ENERGY=30 RTINSECONDS=6.98 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=70 51.174236297607 842.62255859375 54.407855987549 780.39434814453 59.012729644775 878.97991943359 59.013439178467 5868.96484375 62.234191894531 905.15325927734 64.078155517578 816.58020019531 65.632171630859 816.31823730469 68.995468139648 842.25927734375 71.013618469238 2714.4658203125 73.871536254883 854.83374023438 74.390060424805 826.09191894531 78.958877563477 3054.7795410156 81.034599304199 880.07977294922 82.529151916504 812.73944091797 88.569061279297 837.09967041016 91.199783325195 851.13311767578 93.034324645996 797.06726074219 101.90351867676 884.28491210938 102.24287414551 967.27130126953 102.24486541748 822.37353515625 104.2414932251 787.61303710938 109.06581878662 4455.0185546875 112.98559570312 1908.4940185547 113.09716796875 8133.1235351562 113.40127563477 746.09606933594 120.98862457275 2076.7805175781 121.06582641602 8603.5966796875 129.05561828613 1973.3236083984 138.99922180176 50839.3828125 139.07649230957 1180.6665039062 153.05560302734 4854.2426757812 154.95977783203 1018.3483886719 156.95552062988 1340.9487304688 165.05581665039 1174.3142089844 170.26553344727 855.20489501953 172.88584899902 3265.2282714844 173.90521240234 1297.9176025391 174.8359375 823.07983398438 174.84100341797 875.81512451172 174.9128112793 782.02661132812 205.74038696289 1019.8317260742 206.13130187988 994.71569824219 207.13383483887 972.19787597656 207.13874816894 4209.3715820312 209.86486816406 1097.8872070312 212.96734619141 1834.4304199219 212.99746704102 903.55261230469 214.88290405273 1709.8309326172 214.89665222168 35353.53125 214.98718261719 4664.6611328125 215.89669799805 1127.9649658203 217.1594543457 1058.5869140625 221.00042724609 1279.0734863281 225.13165283203 1038.5622558594 235.17056274414 3448.6928710938 236.4250793457 878.90435791016 239.88842773438 914.27191162109 243.58930969238 846.79699707031 254.86572265625 1948.5390625 254.87538146973 1367.4739990234 254.97775268555 7537.7260742188 256.98461914062 1286.6958007812 261.14947509766 8400.3154296875 272.93408203125 5419.0327148438 278.97766113281 4484.9760742188 279.16018676758 16923.6875 296.97134399414 1192.2435302734 297.15298461914 1340.2095947266 297.24319458008 2527.2890625 297.27990722656 2405.2673339844 END IONS BEGIN IONS SPECTRUMID=181 NAME=PGJ2 (LMFA03010019) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2000 COLLISION_ENERGY=12 RTINSECONDS=4.75 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=115 58.43 3363 58.95 5985 64.61 251 65.11 281 66.56 791 67.14 3711 69.19 3518 70.82 12580 71.47 1200 79.03 570 79.66 4272 80.91 29180 81.49 1198 83.01 12570 84.7 3354 85.32 15450 87.24 10610 90.69 427 92.58 2692 93.12 262 94.05 3789 95.01 92670 97.01 17500 99.08 2768 100.84 13920 101.43 3218 106.01 3634 106.98 44750 107.72 6776 108.72 6572 109.29 38950 111.18 11350 113.1 22080 115.23 4871 116.62 2835 117.26 3350 119.06 10360 120.3 2750 121.17 122700 122.64 3190 123.27 17020 124.87 9291 125.48 2911 128.65 1115 129.17 2664 134.14 1434 134.75 5309 135.28 28520 138.7 2094 144.03 5459 144.78 2426 145.34 6174 147.16 47040 148.22 2316 149.36 8344 150.52 2270 157.85 21450 158.54 35820 160.14 100100 161.06 186500 163.1 88960 165.2 3558 170.87 37400 172.04 8063 172.99 30290 173.55 1655 174.21 8932 175.1 245500 176.89 1798 183.16 2546 185.98 7208 187.08 90480 187.89 4763 189.1 16490000 193.03 4320 194.92 980 199.1 5710 200.12 14620 201.24 14330 202.01 2912 203.2 143000 205.62 9737 207.12 217300 211.62 830 213.1 5774 215.06 254100 216.66 4120 217.23 217900 218.98 30360 223.13 976 226.02 384 230.3 14440 231.07 163200 233.09 20390000 235.09 124700 238.75 2229 239.57 2192 243.11 56720 243.7 2155 244.91 4870 253.13 29260 271.12 28880000 276.44 1899 279.09 6111 280.19 2823 283 418 289.02 93940 291.32 4198 297.11 208500 297.62 6107 313.45 9465 315.1 22200000 324.73 1981 329.43 3997 333.09 2712000 END IONS BEGIN IONS SPECTRUMID=182 NAME=Resolvin D1 (LMFA04030011) SMILES=C(CC/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O5 INCHI=InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=375.2000 COLLISION_ENERGY=18 RTINSECONDS=3.52 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=174 57.18 5209 57.73 6067 58.9 60010 64.76 2835 67.15 3465 69.06 180000 70.76 7551 73.23 4683 78.73 4584 79.29 15630 81.26 2958 83.02 11090 84 8271 85.05 27750 87.23 9117 90.94 56370 91.5 6589 93.04 44250 95.04 96400 97.07 786100 103.13 392 103.78 5565 104.85 21750 105.93 45520 106.99 111900 107.74 27590 109.06 83150 111.11 185500 113.1 79850 115.07 14150 117.11 206100 117.93 6728 119.02 133800 119.55 2264 121.04 1276000 122.44 1602 123.05 112700 123.56 2882 124.1 33430 125.12 74450 126.19 5139 127.11 58630 128.21 15030 130.56 10690 131.47 17670 133.14 190700 134.05 16090 135.12 1883000 136.37 1229 137.14 185400 138.1 586 139.15 43140 141.1 4663000 142.76 5343 143.28 62460 145.12 130000 146.34 13320 147.18 62820 148.07 4110 149.09 31390 150.22 7092 151.12 15690 153.14 10980 153.88 749 154.93 267 157.47 5697 159.08 40580 160.04 11110 160.63 1185 161.16 92550 161.93 3133 163.03 147500 164.04 876200 165.12 12220 166.23 828 166.84 3856 167.47 20630 168.59 7792 169.31 28480 170.05 23960 171.02 135300 171.57 1561 172.15 5597 173.09 14560 174.16 8216 174.73 34730 175.4 60040 176.3 5374 177.05 57040 177.87 15300 178.57 1605 179.1 28380 181.21 2828 182.59 17270 183.16 1890 184.78 22880 185.47 33470 186.01 667 186.55 5472 187.1 43160 189.1 404000 191.14 28920 192.29 1445 194.06 1331 195.11 4161 197.16 145000 199.01 21280 200.16 3736 201.97 949 202.76 395 203.28 35510 204.12 9927 204.99 14450 208.07 3834 209.62 2561 213.11 14170 215.11 3532000 217.53 7896 219.17 16930 222.77 24330 223.51 9986 230.93 4435 231.43 1287 231.96 9054 233.11 2001000 234.56 9427 237.21 2646 238.93 4371 240.13 1898 240.82 30550 241.41 17430 242.44 3904 244.33 7145 245.75 5452 248.37 2765 254 2317 258.9 38970 261.05 6076 261.8 13200 262.4 2781 263.11 5664 264.21 6165 267.09 1514 274.51 879 276.35 2137 277.05 104100 277.61 5887 279.74 1755 283.34 9804 285.23 472 288.16 34990 295.1 22970 297.47 3121 300.94 2502 303.21 3253 304.55 2003 305.09 1014 305.71 1461 306.21 3131 313.23 66300 315.6 961 319.43 4729 321.52 8765 327.45 4800 331.17 32510 334.34 889 336.58 1617 339.17 18780 342.98 2131 347.38 4507 356.56 8209 357.15 73300 363.89 5009 375.11 384300 END IONS BEGIN IONS SPECTRUMID=183 NAME=Resolvin D2 (LMFA04030001) SMILES=C(CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O5 INCHI=InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1 ADDUCT=[M-H]- PEPMASS=375.2000 COLLISION_ENERGY=18 RTINSECONDS=2.93 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=204 56.97 66510 58.28 16980 59.02 109900 64.69 2275 65.24 4971 67.17 10300 69.02 336200 71.03 29470 72.14 6738 73.14 18430 79.03 4277 80.1 5849 81.07 26740 83.06 153700 84.29 3506 84.99 32650 89.3 6012 91.06 83310 92.95 115800 93.49 1332 95.06 300200 97.03 401000 98.22 9642 99.09 11770 100.89 1218 102.87 4045 104.88 36240 105.61 34540 106.29 13010 107.1 184200 107.9 46010 109.05 345500 110.02 12670 111.05 85770 113.08 852800 114.61 1507 115.44 5233 117.08 61100 119.08 322800 120.25 23960 121.1 232700 123.1 112700 124.38 15410 124.99 47280 126.12 6577 126.97 66120 127.56 13660 129.18 15350 130.99 6999 131.74 24560 132.29 5842 133.18 179500 134.09 54500 135.16 483800 137.13 194400 139.12 89590 141.1 1882000 142.4 2921 143.18 49960 144.22 5884 145.12 120700 146.02 4953 147.17 98770 148.07 2636 149.13 365500 150.52 7590 151.15 35760 152.04 31030 152.88 65350 153.52 16430 155.11 82160 157.14 76980 158.68 19760 159.23 316600 160.14 14930 161.08 382400 163.17 144200 163.7 17280 164.24 14540 164.91 92870 166.41 10360 167.14 88590 167.71 5336 168.92 27330 170.64 31280 171.23 157900 172.25 1634 173.04 66520 173.94 11550 175.05 3153000 177.15 83810 178.18 16010 179.19 201500 180.05 13340 181.08 78240 182.98 79830 183.59 3413 184.75 3122 185.25 23310 186.01 1809 187.01 225800 188.27 5926 189.22 327100 190.05 5492 190.89 50360 191.98 8426 192.62 1363 193.15 49370 194.53 1408 195.2 16110 196.26 5131 197.1 375500 198.21 2950 199.15 134700 200.13 1617 201 21690 201.68 17810 203.15 445800 204.46 4906 205.02 77260 206.16 3580 207.09 125300 208.21 2277 209.91 6805 213.17 47480 215.11 1469000 218.92 5378 219.68 7940 220.74 7706 221.36 14570 222.04 1426 222.79 10080 224.14 5853 225.22 37850 225.8 2845 228.38 1291 229.1 5991 229.72 7272 230.99 44640 231.55 9794 233.11 359100 235.01 11780 237.42 393 241.08 176200 242.13 2858 242.87 8649 243.54 8550 244.2 161400 245.25 877 247.13 184900 249.11 35950 250.28 2075 252.23 3570 253.01 2595 254.07 4851 256.08 4573 257.17 8156 257.86 1547 259.11 513500 260.38 16150 261.2 28610 262.12 71400 262.63 1114 263.13 9421 265.48 1842 268.9 14570 269.86 18810 272.86 3904 277.05 665600 278.55 1720 279.49 7477 283.41 3244 284.4 7896 285.28 14230 287.02 7370 288.11 118100 289.21 15100 290.11 2637 291.02 5269 293.5 4179 295.1 329000 296.43 582 301.28 10490 303.01 12830 304.8 2848 306 44520 308.34 6647 313.11 108200 313.76 9890 315.42 4606 321.24 8125 328.44 11450 329.54 3931 330.74 19850 331.53 2853 339.08 144600 340.74 3562 349.95 2454 354.89 3971 356.7 3236 357.21 115700 371.98 3771 373.17 778 375.09 1672000 END IONS BEGIN IONS SPECTRUMID=184 NAME=Resolvin D3 (LMFA04030012) SMILES=C(CC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O5 INCHI=InChI=1S/C22H32O5/c1-2-3-7-12-19(23)14-10-6-11-15-20(24)13-8-4-5-9-16-21(25)17-18-22(26)27/h3-11,13-14,16,19-21,23-25H,2,12,15,17-18H2,1H3,(H,26,27)/b5-4+,7-3-,11-6-,13-8+,14-10+,16-9-/t19-,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=375.2000 COLLISION_ENERGY=18 RTINSECONDS=2.77 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=149 54.75 7757 57 29050 65.06 142000 66.8 9245 69.07 494400 71.01 128900 72.96 1915 77.36 6285 80.1 1576 81.2 16760 82.56 6629 83.16 35510 85.41 1769 87.44 9992 88.62 697 91.02 139700 93.1 205400 94.98 927800 97.05 178100 99 345000 101.02 33000 105.07 17600 105.91 16150 106.93 61690 107.78 6829 108.29 2229 109.14 153900 110.03 29230 111 219400 114.17 5491 115.05 904400 119.09 185500 119.95 12070 121.11 220800 123.2 233100 127.27 4562 127.85 3645 128.43 12090 129.19 53920 129.98 13550 130.7 3949 131.34 12960 132.32 28520 133.2 120300 134.13 55830 134.98 48680 135.51 3650 137.17 1320000 139.08 421300 140.56 6889 141.12 94630 143.19 26080 144.98 26330 145.71 6472 147.15 9607000 148.21 6117 149.1 67820 150.82 10190 152.29 601 153.34 6229 154.07 27510 155.83 2944 159.08 187500 160.33 27350 161.22 120100 162.32 12900 163.14 16660 165.09 580100 166.44 476 167.08 263600 171.91 9027 173.07 103200 173.66 5085 175.1 65040 175.86 5874 176.66 3314 177.19 66030 179.21 8034 180.04 47570 181.1 505500 185.5 420 187.13 58250 188.61 5164 189.32 77190 191.02 671000 193.18 12070 197.12 11860 199.11 274300 202.96 25550 205.26 36050 208.88 36360 209.54 12550 210.31 8114 210.93 18200 213.13 55000 215.09 304800 218.93 2100 220.27 3454 222.09 11220 223.13 16520 224.53 1117 229.37 3467 231.07 10750 232.97 4681 234.98 11980 235.54 1180 237.18 21720 239.09 77290 240.72 5927 241.83 5812 243.18 61890 243.78 1256 244.31 6860 245.44 3546 246.59 5070 250.42 873 253.38 12130 255.4 709 257.07 26700 259 15070 259.73 19540 261.03 8298 261.54 1476 262.3 4426 262.85 14620 263.41 5453 264.72 5036 265.3 7407 275.24 3569 277.08 177900 286.86 623 287.83 4404 288.37 274 289.27 6196 295.07 101300 297.18 4467 302.6 2512 305.87 2563 306.75 89 313.07 142700 315.6 1172 328.96 928 331.32 6739 337.23 883 338.82 33660 339.47 372 356.41 5354 357.13 277900 375.1 2105000 END IONS BEGIN IONS SPECTRUMID=185 NAME=Resolvin D4 (LMFA04030002) SMILES=C(CC[C@H](O)C(O)/C=C/C=C/C=C/C/C=C/C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O5 INCHI=InChI=1S/C22H32O5/c1-2-3-11-14-19(23)15-12-9-7-5-4-6-8-10-13-16-20(24)21(25)17-18-22(26)27/h3-4,6-13,15-16,19-21,23-25H,2,5,14,17-18H2,1H3,(H,26,27)/b6-4+,9-7+,10-8+,11-3-,15-12-,16-13+/t19-,20?,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=375.2000 COLLISION_ENERGY=18 RTINSECONDS=4.47 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=190 53.18 952 54.81 4761 55.34 455 57.03 114700 58.99 36110 64.51 1702 65.09 15970 66.99 26780 69.06 158800 71.06 100400 73 28990 78.93 4280 80.25 5379 81.09 17650 83.01 119200 83.57 2036 85.09 152400 87.13 94880 89.49 1383 91.03 61490 93.02 102800 95.06 160500 97.11 152500 97.97 73 98.98 231800 101.02 7065000 102.73 1896 104.7 3671 105.28 23140 107.08 112500 108.14 3863 109.08 176900 110.06 1596 111.11 168800 112.17 4906 113.11 177100 115.01 135000 117.15 25770 119.17 176300 121.1 207800 122.93 55960 123.63 1851 125.06 107800 126.16 701 127.04 105900 128.13 2135 128.65 9896 129.15 110400 129.98 349400 131.04 1264000 132.24 7980 133.24 213300 134.14 119300 135.16 104500 137.14 71070 138.04 13990 139.06 47190 139.69 1751 141.23 5815 143.19 27950 144.01 2014 145.13 553800 147.13 573600 148.27 6331 149.12 53220 150.15 6071 151.1 64290 152.04 7719 152.62 613 153.16 11310 153.95 1445 155.11 32830 156.1 9424 156.73 38480 157.45 36070 158.28 2220 159.17 450200 160.09 38080 161.09 225300 163.06 107200 163.63 6327 165.05 187000 165.78 13990 166.37 3027 167.11 26740 169.07 26640 169.69 6283 170.23 3905 171.05 43090 171.57 1390 173.13 554800 174.22 43010 175.12 145500 176.12 2829 176.81 2651 177.5 6497 178.03 1756 178.65 7981 179.32 39650 180.35 14130 181.13 27660 183.92 147 185.03 84920 186.03 53940 187.08 192900 187.96 3271 188.57 2480 189.11 79720 190.9 36300 192.44 2578 196.21 8073 197.12 128700 197.63 1485 199.16 473100 201.05 38630 202.29 2458 203.04 5509 204.08 49610 204.72 6951 205.35 11490 206.08 2949 209.66 9113 211.57 7343 213.25 110700 214.1 695 215.1 460300 217.82 7762 218.92 21580 220.09 2509 222.92 5936 224.02 3515 225.14 1059000 226.28 38480 228.79 7372 229.44 21020 232.94 32640 233.55 12340 234.69 12320 235.34 3645 237.3 6665 239.1 112500 239.66 788 241.04 42710 241.54 2704 243.17 173700 244.06 35610 244.75 3089 245.38 5067 246.02 1663 249.43 4585 253.38 589 255.05 123400 257.05 74480 257.64 1494 259.06 329900 260.72 7147 261.55 12030 265.37 2480 266.06 1128 267.55 3665 270.09 7318 273.09 148300 277.09 166300 279.24 5807 283.32 1691 283.82 1036 285.06 5304 288.01 23990 293.5 4000 295.07 292500 301.84 1712 303.27 11210 304.71 2421 305.88 50100 307.19 1199 309.68 974 313.13 375500 315.71 3345 320.73 1919 321.24 39850 328.93 3472 331.09 32310 331.6 3258 336.58 2021 339.12 156200 339.83 1850 343.52 2777 357.12 285500 358.72 3193 375.11 462500 END IONS BEGIN IONS SPECTRUMID=186 NAME=Resolvin D5 (LMFA04030003) SMILES=C(CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-13,16-17,20-21,23-24H,2,4,14-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,13-9-,16-11+,17-12+/t20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2000 COLLISION_ENERGY=18 RTINSECONDS=6 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=138 56.99 37100 58.99 47050 64.78 522 67.13 19200 69 46860 71.07 10080 73.05 2937 77.38 1526 78.96 1383 81.15 19710 84.99 10290 91 15570 93.02 123800 95.02 77390 97.06 391300 105.03 20550 107.04 467900 109.09 60560 111.11 341000 113.08 276800 115.14 6583 116.64 4532 117.16 14100 119.12 1035000 120.43 6988 121.24 117800 122.64 17200 123.37 9827 129.02 8905 129.93 12040 131.07 38970 131.65 7138 133.17 184600 134.47 25030 135.25 149900 137.19 126100 138.7 3467 139.51 1939 141.12 2568000 143.07 27920 145.18 260800 147.07 233900 148.2 67760 149.19 64600 150.85 4743 151.49 3323 153.16 3929 155.18 10300 156.12 7505 157.13 18070 157.92 7095 159.06 63410 160.18 10650 161.12 155200 162.07 3402 163.12 277800 165.17 22890 167.3 8060 169.02 22380 171.11 43960 173.06 364200 174.14 11870 175.11 29600 176.06 8047 177.12 44240 181.59 2796 183.36 64150 184.35 12260 185.2 18090 185.82 7419 187.05 139600 188.05 512 189.12 42860 191.07 12340 192.78 5083 194.88 18720 199.13 5989000 201.13 98290 202.02 15030 203.02 55030 204.97 8461 205.47 429 206.2 10560 207.21 3066 208.53 845 209.33 40410 210.03 4914 210.96 2622 212.19 7318 213.41 6115 214.19 1694 214.99 6300 216.08 5699 217.13 340700 219.46 6720 221.26 27170 223.88 7455 224.71 24240 225.23 332400 227.16 639600 228.38 99060 232.74 2948 241.22 6036 243.12 217000 245.01 81150 246.06 405500 251.27 7968 252.84 9231 254.5 1701 257.97 1249 259.58 4385 261.1 438800 262.09 3558 262.85 6319 263.5 442 269.02 9071 271.37 7059 272.05 254500 273.03 7923 275.42 992 279.15 2665000 281.71 4612 283.01 3321 287.16 10410 288.13 9947 289.61 1119 290.17 126700 297.17 1122000 305.04 2728 306.28 3366 310.93 4115 315.1 88000 315.8 1689 323.12 137300 330.95 2479 341.08 667200 344.04 2570 359.11 1754000 END IONS BEGIN IONS SPECTRUMID=192 NAME=tetranor-PGDM (LMFA03010221) SMILES=[C@H]1(CCC(=O)CCCCC(=O)O)C(=O)C[C@H](O)[C@@H]1CCC(=O)O FORMULA=C16H24O7 INCHI=InChI=1S/C16H24O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-12,14,19H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,14+/m1/s1 ADDUCT=[M-H]- PEPMASS=327.2000 COLLISION_ENERGY=12 RTINSECONDS=0.7 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=68 58.47 1513 69.41 1451 81.3 1582 82.79 7653 83.42 3897 86.57 1323 89.28 1744 94.79 289 100.61 6527 101.21 13770 109.08 57740 109.6 3253 111.53 559 117.13 5010 120.96 32980 125.07 21080 130.92 8755 133.33 320 135 29790 143.03 283300 149.05 7890 153.01 92260 155.03 356100 157.19 215 161.08 8688 163.44 1157 164.92 13130 165.58 1965 167.14 5571 170.85 5021 173.19 730 174.55 619 175.33 4003 180.84 30810 184.57 1395 186.94 526 198.96 1536 200.83 2281 207.03 54220 213.14 989 214.79 622 216.89 869 221.08 1377 223.33 2954 224.88 481 229.13 9594 232.85 252 234.49 8470 235.24 2263 241.37 1918 243.32 3271 247.02 524200 249.8 1507 252.27 2340 264.57 6389 265.11 91420 266.93 319300 268.52 1113 269.18 2757 270.62 2601 272.93 37750 279.48 2267 282.06 1876 290.98 439700 295.06 2308 306.42 1626 308.98 23700000 327.02 2277000 END IONS BEGIN IONS SPECTRUMID=187 NAME=Resolvin E1 (LMFA03140003) SMILES=C(CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\C=C\[C@H](O)CC)(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=349.2000 COLLISION_ENERGY=18 RTINSECONDS=1.39 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=143 56.95 67660 59 556500 65.1 200700 66.91 28940 69.07 329400 71.12 582300 75.32 738 77.41 742 80.97 36830 83.01 113700 83.56 23510 85.01 66960 85.56 13830 87.29 6667 91.02 138800 93.11 196200 95 134600 97.04 52100 104.7 12040 105.21 46450 107.14 3544000 108.17 18780 109.04 1669000 111.03 268900 112.97 291000 115.08 307300 116.65 17320 117.16 29430 119.12 88180 120.38 10870 121.01 104200 121.57 7055 123.13 402400 124.33 2913 129.08 1815000 130.96 9156 132.05 13600 132.74 58530 133.25 357900 134.04 11800 135.02 363700 136.77 2243 137.31 62570 141.05 105400 141.76 16830 142.52 24260 143.16 98440 144.15 12800 145.12 74160 146.01 5107 146.61 9870 147.14 151100 149.01 160400 149.54 20920 151.13 550300 153.08 820900 155.03 539000 157.01 16600 159.11 916600 161.09 3578000 163.14 75850 165.09 144100 167.1 37490 168.2 84660 168.89 7246 169.47 8598 170.36 4794 171.16 20050 173.05 24110 174.24 18760 174.89 57380 175.72 7325 176.96 353400 178.11 812 179.01 1897000 181.06 755100 183.09 55420 184.03 1685 186.56 11710 187.1 106500 189.06 2394 189.58 2565 191.27 94850 191.98 8987 194.01 50790 195.11 3991000 199.1 432500 200.16 693 201.07 83410 202.95 4950 203.52 1299 205.07 1763000 206.15 117900 211.26 66880 212.2 5257 213.09 5727 214.99 92020 215.53 27010 217.05 106900 217.56 17150 218.94 76400 219.48 11450 221.08 6231 223.15 86760 227.04 15990 229.09 350800 231.66 15250 233.21 16090 235.21 25490 236.15 1026 241.12 53600 243.4 11210 246.94 14210 249.02 11380 250.62 3420 251.18 66370 253.3 17500 254.88 33690 255.42 11450 256.89 2628 257.47 4102 259.06 57140 260.74 5089 263.23 1844 269.14 365600 270.99 14910 271.58 5723 273.08 218200 275.07 2384 277.03 10070 279.36 3322 281.49 5241 286.95 117000 287.58 13880 291.14 326000 292.81 28310 295 60100 305.53 22340 310.87 9860 313.13 340700 331.11 1047000 340.98 9856 349.12 2111000 END IONS BEGIN IONS SPECTRUMID=188 NAME=Resolvin E2 (LMFA03140011) SMILES=C(CCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](O)CC)(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=333.2000 COLLISION_ENERGY=15 RTINSECONDS=4.33 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=131 55.5 318 56.9 37710 58.99 258100 64.89 5382 67.09 99710 69.02 81070 71.05 443700 76.77 3768 77.27 305 79.08 13700 81.02 69220 83.18 19790 84.64 3420 85.21 33130 86.88 3000 91.01 69150 93.06 177300 95.07 24660 97.02 60110 99.13 22740 103.39 3336 105.02 69990 106.16 5069 107.09 608200 109.07 129700 110.44 5169 111.16 39020 113.03 71050 115.07 4636000 117.09 67890 118.22 2683 119.07 143100 121.09 387900 123.11 84410 126.64 2811 129.04 331700 130.18 5305 131.08 39220 133.1 439900 135.19 142200 137.24 32470 138.77 548 141.09 120700 143.07 32200 143.62 9862 145.2 164000 146.14 2212 147.13 188400 147.94 2041 148.85 68340 149.57 5808 150.93 3301 151.84 449 153.24 46930 154.95 65430 157.08 59100 158.01 9716 159.11 3144000 160.1 7487 161.2 386800 162.46 3532 163.03 67690 165.11 52150 167.03 86700 168.33 4482 169.07 2753 169.96 1178 170.47 8835 171.19 85670 172.47 5246 173.15 88620 174.21 5829 174.94 23680 175.44 9648 176.78 8194 177.5 11620 181.06 9659 182.77 9599 184.32 23110 187.12 81540 190.9 21110 191.45 13520 193.37 6064 194.1 14200 194.99 3504 197.14 29210 198.12 4163 199.09 1717000 200.43 5793 201.15 104100 201.69 3184 202.68 5869 205.68 5000 206.32 3848 207.55 2959 213.14 3082000 215.32 42200 217.2 622200 219.14 36710 220.41 3711 221.23 7854 225.11 12970 229.58 1947 230.28 5279 230.99 7783 232.89 5510 233.39 2128 237.52 4104 239.29 1719 241.21 732 242.54 11640 243.28 21980 248.27 472 251.64 650 253.14 3427000 255.01 17570 257.06 340400 259.06 40070 261.13 74870 269.84 6548 271.13 2582000 275.15 374600 279.36 7088 288.55 271 289.12 16380 291.19 2067 297.14 420600 303.2 1857 315.07 1299000 331.28 8533 333.12 1788000 END IONS BEGIN IONS SPECTRUMID=189 NAME=Resolvin E4 (LMFA03140013) SMILES=C(CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h3,5-11,14-15,18-19,21-22H,2,4,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,9-3-,14-10+,15-11+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2000 COLLISION_ENERGY=15 RTINSECONDS=4.84 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=147 56.47 5083 57.14 20700 59.04 376100 61.05 2233 63.02 6001 64.79 6588 67.05 83430 69.05 85810 71 171700 72.96 3181 78.97 2201 81.07 443800 83.05 34690 85.22 11000 87.18 15650 88.99 5469 90.78 49990 91.46 25770 93.1 397200 94.98 77790 97.02 299300 105.1 55080 106.16 5191 107.07 221800 107.78 8624 109.15 216700 111.1 412900 113.02 67640 115.06 6566000 117.11 20780 119.11 1536000 121.11 331500 123.17 158300 124.81 5624 128.17 9222 129.01 596900 130.13 7015 130.92 22990 131.65 1267 132.37 8341 133.11 244800 134.1 6932 135.13 150100 136.18 4246 137.01 27460 138.67 9589 139.37 8686 140.59 10830 141.13 86240 143.08 30740 144.34 960 145.11 223400 147.16 756400 148.22 75420 149.07 38820 150.92 32740 153 105000 153.61 1600 155.08 126200 156.97 46310 158.18 9601 159.63 8383 161.1 471300 163.15 138900 164.94 19420 166.67 13050 167.2 95270 168.07 4157 168.96 174 169.74 8670 171.44 2912 173.11 7386000 175.11 154300 175.92 16760 176.48 2701 177.06 213500 178.82 9115 179.42 7200 180.14 4358 180.99 53330 181.84 2239 182.66 10270 183.41 28250 184.14 59070 185.12 5890 185.9 1387 187.08 13650 189.47 2721 190.66 5159 191.21 73860 192.18 3371 193.32 19240 193.95 4593 195.1 24460 197.06 4503 197.88 3180 199.09 2872000 201.14 1370000 202.26 150700 203.1 47430 205.01 12870 205.82 912 206.88 19260 210.82 12470 212.54 9270 215.14 7151 215.68 1229 217.12 664900 218.27 5390 219.2 105100 220.83 21060 221.38 1154 224.95 22000 225.47 4150 226.95 28420 227.97 4921 235.11 1129000 236.48 7208 237.22 37890 241.43 969 242.26 6205 244.89 27540 245.5 23720 246.13 703500 247.89 2355 248.47 11030 253.18 3755000 255.01 17280 258.91 10400 261.09 23730 261.63 2766 262.7 18610 263.72 17320 264.46 17940 271.07 860900 271.59 35570 280.32 1887 287.44 4064 289.43 1222 294.78 8147 297.11 260500 304.62 3475 313.54 5423 315.12 2674000 330.15 2792 330.66 670 333.1 2337000 END IONS BEGIN IONS SPECTRUMID=190 NAME=Tetranor-12R-HETE (LMFA01050143) SMILES=C(=C/C=C/[C@H](O)C/C=C\CCCCC)/CCC(=O)O FORMULA=C16H26O3 INCHI=InChI=1S/C16H26O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h6-10,13,15,17H,2-5,11-12,14H2,1H3,(H,18,19)/b8-7-,9-6-,13-10+/t15-/m1/s1 ADDUCT=[M-H]- PEPMASS=265.2000 COLLISION_ENERGY=12 RTINSECONDS=7 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=66 54.75 2431 55.3 414 57.42 2167 58.63 1750 62.49 3774 63.06 2122 66.56 3139 67.11 12960 69.33 3487 75.13 251 76.67 529 79.94 7179 81.04 869400 87.04 3749 91.02 266400 93.03 14340 97.28 3503 99 2578 107.12 33850 109.02 22140000 110.19 3081 111.03 96340 112.46 5424 119.2 6961 122.94 1947 124.59 2626 125.33 1340 127.16 4856 128.71 4060 135.23 5146 139.09 842000 141.22 4648 145.36 2291 147.54 890 151.03 3202 152.84 22100 153.48 980 154.21 11760 155.01 5263 158.58 3374 160.63 2752 165.04 4296000 166.32 6395 167.09 24760 169.75 1719 172.83 3036 176.46 2758 178.39 2409 184.94 9826 186.64 483 188.66 917 198.67 1562 200.44 1158 203.09 1377000 206.56 3083 212.7 300 214.83 8828 219.35 555 221.16 1359000 227.11 4606 232.73 185 236.84 3278 237.48 4418 246.54 2564 250.65 3278 265.07 3501000 END IONS BEGIN IONS SPECTRUMID=191 NAME=Tetranor-PGAM (LMFA03010243) SMILES=C1C(=O)[C@H](CCC(=O)O)[C@@H](CCC(=O)CCCCC(=O)O)C=1 FORMULA=C16H22O6 INCHI=InChI=1S/C16H22O6/c17-12(3-1-2-4-15(19)20)7-5-11-6-9-14(18)13(11)8-10-16(21)22/h6,9,11,13H,1-5,7-8,10H2,(H,19,20)(H,21,22)/t11-,13+/m0/s1 ADDUCT=[M-H]- PEPMASS=309.2000 COLLISION_ENERGY=18 RTINSECONDS=0.82 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=128 57.05 46030 58.97 128800 60.64 2899 66.53 240 68.79 28230 70.97 84600 78.7 1188 79.32 810 80.95 59980 83.04 792200 85.22 13790 86.7 908 88.83 1580 90.71 5982 91.48 7595 92.76 11470 93.44 10000 94.29 2320 94.97 51760 97.11 43190 98.07 1673 98.96 90720 100.76 1278 101.31 5396 104.86 17570 106.01 17810 107 59150 109.02 1209000 111.02 349900 113.04 49920 114.74 3472 119.01 31100 119.73 6995 121.02 1079000 123.03 342900 125.04 651400 126.99 67960 129.05 500500 132.68 13160 133.45 11590 135.05 821300 135.96 7946 136.95 173500 137.46 16500 139.08 28620 141.03 55840 141.55 1319 143.07 2032000 145.03 203600 145.9 3608 146.59 23890 147.1 331000 147.9 9933 148.99 285800 150.17 43330 153.01 558100 155.08 269600 157.21 8377 159.05 17830 160.16 4511 161.57 896 163 1814000 163.96 8959 164.94 129000 165.89 5291 167.06 473200 170.96 75250 173.05 5538 173.93 1872 174.94 90720 175.51 9370 176.09 1322 176.95 134800 178.87 35430 179.83 6219 181.03 31830 183.06 16160 184.94 6014 185.68 5800 186.3 8888 186.99 163400 188.15 4135 189.09 178000 190.12 41440 191.31 1023 191.93 5583 193.03 50450 194.62 993 195.17 9919 197.09 18100 199.04 7903 200.09 12430 201.07 162700 203.05 541400 205.02 401400 207.05 368500 208.99 1008 209.52 1229 210.91 96420 213.02 74290 215.3 336 217.81 1998 219.02 303200 222.7 3676 229.05 1338000 230.93 6362 232.52 3533 237.05 803100 240.3 3682 241.22 2181 243.09 3877 244.5 3000 247.04 1172000 249 318000 254.86 100800 260.95 6468 261.68 1752 262.99 3289 264.97 139300 266.69 7042 268.5 3060 269.1 643 270.76 9249 272.93 850000 280.93 6250 284.18 2015 290.97 5073000 309 5677000 END IONS BEGIN IONS SPECTRUMID=196 NAME=tetranor-PGJM (LMFA03010247) SMILES=[C@H]1(CCC(=O)CCCCC(=O)O)C(=O)C=C[C@@H]1CCC(=O)O FORMULA=C16H22O6 INCHI=InChI=1S/C16H22O6/c17-12(3-1-2-4-15(19)20)7-8-13-11(5-9-14(13)18)6-10-16(21)22/h5,9,11,13H,1-4,6-8,10H2,(H,19,20)(H,21,22)/t11-,13-/m1/s1 ADDUCT=[M-H]- PEPMASS=309.2000 COLLISION_ENERGY=18 RTINSECONDS=0.8 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=106 55.36 1111 57.03 99430 57.83 830 58.98 83860 62.68 580 70.94 71460 76.97 1672 78.74 1386 79.77 16700 81.09 128700 82.98 1522000 84.88 4953 91.41 469 92.91 19800 94.18 1485 94.95 25330 95.45 5150 97.12 16760 99.04 221500 101.01 446900 106.9 49180 107.42 1691 109.04 5725000 111.06 127200 112.74 2884 113.36 8632 114.78 1619 118.94 1011 119.56 3517 121.1 785000 123.18 2702 125.04 1448000 127.15 9215 129.65 1190 132.62 1888 133.19 14930 135.05 496500 137.05 507100 141.31 6260 143.05 9219000 144.96 186400 147.11 34280 148.44 733 149.05 2879 150.79 640 152.99 1225000 155.03 7933000 156.6 972 157.95 2113 159.04 4011 159.86 3085 161.05 43590 162.98 811700 163.96 3770 165.03 102800 167.03 3706 171.2 13360 172.81 16000 173.95 6067 175.75 1099 177.44 4297 178.8 6827 181.06 130100 182.56 353 185.04 35100 185.87 1907 186.82 5282 188.26 2350 188.84 15520 189.53 2734 191.46 2235 192.08 16800 194.92 6099 199.1 10970 200.95 43670 203.08 496000 207.06 163200 209.15 10290 210.93 43810 214.07 2495 217.96 1299 219.01 11200 220.5 2034 221.2 12130 223.01 2408 226.98 18870 229.03 538800 231.14 18340 232.06 1293 233.25 2476 237.23 7333 238.64 1341 242.77 3416 245.05 219000 247.03 2449000 252.91 8255 255.05 32810 262.68 2076 265.06 151200 266.92 773 272.99 271700 281.09 7884 289.45 310 290.95 692900 293.08 6419 309 5137000 END IONS BEGIN IONS SPECTRUMID=197 NAME=TXB1 (LMFA03030008) SMILES=C(CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)OC(O)C[C@@H]1O)(=O)O FORMULA=C20H36O6 INCHI=InChI=1S/C20H36O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18+,20?/m0/s1 ADDUCT=[M-H]- PEPMASS=371.2000 COLLISION_ENERGY=12 RTINSECONDS=1.9 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=68 68.97 7315 87.3 6166 92.97 663 95.03 2955 110.97 5916 116.69 6146 117.21 1884 134.15 672 138.75 6208 146.88 2738 149.27 7710 150.95 799 155.17 30580 156.97 2746 162.78 3025 167.42 2605 169.11 38230 171.08 20750000 179.46 11400 180.76 6135 185.08 9246 186.58 3033 187.4 1785 189 770 190.95 11830 192.92 70410 194.74 2610 197.06 9839000 209.22 3643 212.65 3141 218.81 2090 219.35 4870 220.1 2196 220.77 69650 221.41 33540 225.38 3890 227.11 1310 229.28 9102 231.23 7528 235.94 7351 240.86 850 244.79 11800 249.28 8605 255.17 5612 261.12 3084 267.03 18410 271.4 9536 272.9 13450 280.17 968 282.56 952 283.2 1334 286.41 2541 291.07 1445000 297.1 11140 298.97 20360 299.51 5938 303 2006 309.08 425900 317.07 349000 327.12 893800 334.65 7212 335.37 25350 352.45 3228 353.14 7169 355.31 6160 369.08 1599 370.25 5959 371.14 525600 END IONS BEGIN IONS SPECTRUMID=198 NAME=TXB2 (LMFA03030002) SMILES=C(O)(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC FORMULA=C20H34O6 INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 ADDUCT=[M-H]- PEPMASS=369.2000 COLLISION_ENERGY=12 RTINSECONDS=2.09 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=73 57.13 5192 68.86 854 81.65 3147 93.09 5119 100.89 3452 107.55 3558 111.45 2659 112.62 692 115.23 3496 123.27 14570 125.11 73810 140.87 2712 141.56 6436 149.02 5241 151.03 69300 153.27 720 157.06 11710 159.11 29080 163.05 8589 163.59 20670 166.95 8728 169.08 15790000 170.96 7316 171.53 3606 172.8 5138 173.58 7358 175.21 26500 177.06 535300 181.13 3719 182.67 10350 191.13 5056 195.07 11770000 198.89 4730 201.31 18690 206.78 9364 208.94 16390 211.23 2914 215.3 3143 218.68 7272 222.96 9840 229.16 4637 231.25 798 232.79 27600 233.33 12920 234.87 39440 242.71 1537 246.72 13680 247.29 6025 249.05 528 256.67 2022 262.7 12030 265.38 16600 268.85 411 271.16 76130 276.7 4528 278.94 21860 280.6 689 281.22 14520 289.15 787300 295.03 17840 297.04 40960 297.59 7462 301.1 1581 304.47 12320 307.08 560700 315.03 481600 321.59 4816 325.11 2306000 330.83 23410 333.08 319000 337.76 3928 350.99 125000 369.11 3836000 END IONS BEGIN IONS SPECTRUMID=200 NAME=LMFA04000118 (LMFA04000118) SMILES=C(CC(O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O3 INCHI=InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25/h3-4,6-7,9-10,12-13,15-16,21,23H,2,5,8,11,14,17-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15- ADDUCT=[M-H]- PEPMASS=345.2000 COLLISION_ENERGY=18 RTINSECONDS=11.57 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=157 50.52 1362 51.26 9924 51.92 5249 52.56 12470 53.49 10440 54.35 26720 55.06 26890 55.99 62810 57.05 343100 57.76 39230 59.01 192900000 60.11 7424 60.98 1034000 62.21 19750 63.23 7980 64.45 5557 65.16 3327 66.65 1941 67.16 49020 69.05 51980 71 25590 79.24 4266 80.68 4988 81.2 28790 82.96 29570 84.04 1146 84.97 51290 87.05 229600 91.07 56470 93.09 333000 95.1 162400 96.99 44260 103.88 2783 104.95 19320 105.49 3410 107.08 118000 107.6 1857 108.32 10220 109.16 215000 110.4 9750 111.16 60410 115.06 2248 116.89 15520 117.48 2587 118.3 1086 119.17 110900 120.14 577 121.13 1900000 123 71080 123.55 12680 125.16 43660 127.2 625 130.05 1847 130.86 7305 133.17 83270 133.76 259 135.15 2866000 137.1 43090 139.18 18870 142.62 231 143.2 16360 145.2 16190 146.66 4645 147.17 113600 149.15 610500 150.21 6895 151.06 50150 152.96 39220 156.13 3619 158.21 808 159.08 146100 161.15 708800 163.16 142700 165.12 39000 167.41 3262 169.9 12920 173.14 121300 175.1 5202000 177.17 104500 179.19 7455 181.66 10490 184.23 3574 185.13 10140 186.11 1108 186.8 2206 187.34 17450 189.12 1225000 191.12 113600 193.46 1479 196.13 16890 199.23 23070 201.1 114000 202.03 2235 202.96 88540 203.55 20050 204.91 14640 205.47 4246 206.88 4928 207.49 8565 210.01 50230 213.14 219500 214.55 7534 215.2 46000 221.49 659 223.62 7585 227.89 2405 229.14 925200 229.67 20450 230.68 2497 231.2 50180 233.41 575 234.1 1132 236.08 114900 239.41 6825 241.17 10430 242.83 7150 243.42 945 246.95 5104 250.12 37010 251 3525 252.19 465 253.5 2128 254.93 5774 257.16 37320 257.73 1277 261.9 293 264.56 490 267.08 137800 267.65 2234 269.04 207 269.62 783 270.7 2760 271.25 19870 272.24 10740 272.95 3610 273.56 3996 275.02 2979 275.99 45470 278.55 882 279.56 2545 283.14 5661000 285.12 335300 285.97 2553 297 16110 299.15 810200 301.1 64070 301.95 3379 306.58 457 309.01 1889 309.64 772 316.98 1651 325.46 3555 327.12 181700 327.63 1173 329.89 1308 339.68 4717 345.13 72990000 END IONS BEGIN IONS SPECTRUMID=224 NAME=10(E),12(Z),14(E)-9,16-DiHOTrE (LMFA02000429) SMILES=C(CCCCCCCC(O)/C=C/C=C\C=C\C(O)CC)(=O)O FORMULA=C18H30O4 INCHI=InChI=1S/C18H30O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16-17,19-20H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6-,12-8+,14-10+ ADDUCT=[M-H]- PEPMASS=309.2000 COLLISION_ENERGY=18 RTINSECONDS=3.8 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=132 54.83 6267 56.85 10270 58.87 26800 66.7 6921 69.22 7869 70.86 437500 78.81 16780 79.67 761 80.95 47320 82.43 2302 83.01 11680 85.17 7020 86.96 77 87.95 1214 90.91 2968 92.75 14540 94.98 23600 96.83 143300 97.41 4290 98.82 6602 101.23 1956 103.39 1473 105.14 2702 105.99 3321 106.8 54210 107.38 3597 108.22 3616 108.8 26790 109.43 798 110.83 11360 111.35 3524 112.59 2530 118.51 2410 119.09 41680 120.52 3425 121.03 149300 122.82 39740 125.03 178200 126.84 5357 127.53 122 129.11 1932 133.03 24400 134 1362 134.86 12180 135.78 1809 137.01 1336000 138.59 3029 139.11 36640 140.36 1220 141.07 61120 146.45 939 147 27970 147.72 2515 148.75 6288 149.36 4755 150.73 854 151.57 3184 152.42 646 152.99 21760 154.81 138 156.88 28890 157.43 5113 158.85 1228 161.59 2031 162.48 505 163 87510 164.93 17590 166.96 19240 167.76 3737 170.93 4346000 174.8 29470 175.38 8142 176.85 5812 177.39 206 180.98 82590 182.51 10420 183.18 16880 184.96 864800 189.05 11650 189.6 871 190.84 14680 191.6 5779 192.85 60160 193.39 6680 194.83 57300 196.97 71080 202.62 780 203.16 2336 205.44 9855 206.47 4887 207.02 193500 208.84 51340 210.8 28700 211.36 3027 212.92 6938 213.5 9597 214.75 931 216.89 35150 217.45 3927 219.02 265300 220.7 3395 221.57 1149 223 19920 226.7 4905 228.47 788 231.24 3005 232.51 7301 233.05 195400 234.36 2505 235.04 128300 236.98 294800 244.69 2193 247.06 132500 247.61 6674 249.73 246 250.97 1343000 252.57 3534 253.27 600 255.04 3224 261.59 3041 263.08 2305 265.09 3928 267.6 3827 270.53 1456 271.38 2136 272.98 187100 275.07 2523 289.36 14130 290.97 4715000 306.6 3608 307.54 1926 308.96 1450000 END IONS BEGIN IONS SPECTRUMID=201 NAME=4-HETE (LMFA03060123) SMILES=C(CCC(O)/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(=O)O FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)17-18-20(22)23/h6-7,9-10,12-13,15-16,19,21H,2-5,8,11,14,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-15- ADDUCT=[M-H]- PEPMASS=319.2000 COLLISION_ENERGY=18 RTINSECONDS=10.42 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=149 51.33 2984 52.52 439 54.54 912 55.07 27870 57 1379000 58.24 1196 58.93 77240 60.52 1161 64.97 39430 67.01 297700 69 38750 71.01 778300 72.99 363800 77.08 7800 78.53 11040 79.1 459 80.08 3140 80.99 209300 83.01 680100 84.41 16270 85.06 34730 87.13 1597 90.53 2839 91.09 71090 93.05 264300 94.99 157100 95.88 1872 97.06 267500 98.99 299900 101 78640000 102.14 3501 103.04 2626 103.89 16780 105.08 127900 107.04 2791000 108.27 4145 109.01 63800 110.01 7452 111.06 121500 112.27 2534 113.07 50750 115.05 361100 117.09 564700 119.06 68000 121.12 262300 123.06 273300 124.02 136 125.07 74180 126.99 67720 128.1 5235 130.46 3870 131.11 31080 131.69 3342 133.13 159500 135.09 168900 136.13 8491 137.13 460800 138.21 1108 139.04 128200 142.37 3105 142.98 38050 143.57 3381 145.04 89560 145.76 1978 146.32 1591 147.07 104300 149.08 410900 151.14 867400 152.52 4880 153.08 76940 153.91 5048 157.15 4086 157.98 6349 158.93 25860 161.09 71410 163.1 4881000 165.06 137200 167.06 62160 168.35 4000 172.25 5830 173.46 5303 175.07 76390 177.08 675900 179.11 8224 181.08 26930 183.76 2021 185.11 2840 185.66 1148 188.09 3724 189.15 539900 190.09 3124 191.11 313500 196.89 1665 198.99 20750 201.09 46930 203.11 3193000 204.59 10190 205.28 11530 207.05 82730 209.03 8407 212.61 5414 213.25 14090 215.08 472500 217.13 2947000 219.87 829 221.14 32950 222.51 2247 223.14 65520 223.71 1899 224.43 722 226.23 723 227.07 6554 229.21 95310 230.49 7146 231.99 844 232.51 1280 236.1 985 240.78 2881 242.9 6863 243.5 3611 245.15 58250 248.22 8 250.46 1954 251 12950 252.38 194 253.45 2859 254.99 67270 257.12 12750000 265.01 27960 268.95 2030 269.49 2456 271.57 4749 273.12 646900 275.08 399700 276.48 2665 277.2 3302 280.52 1873 282.04 857 283.06 336000 285.03 956 286.04 941 290.74 6456 296.87 163 299.59 9219 301.08 3635000 303.15 1344 315.07 2709 317.07 386100 319.1 7125000 END IONS BEGIN IONS SPECTRUMID=205 NAME=12S-HETrE (LMFA03050036) SMILES=C(CCCCCC/C=C\C=C\[C@@H](O)C/C=C\CCCCC)(=O)O FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h8,10-11,13-14,17,19,21H,2-7,9,12,15-16,18H2,1H3,(H,22,23)/b11-8-,13-10-,17-14+/t19-/m0/s1 ADDUCT=[M-H]- PEPMASS=321.2000 COLLISION_ENERGY=18 RTINSECONDS=10.29 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=129 55.19 3591 56.94 111600 58.1 1667 58.99 255900 60.51 778 65.21 3756 67.04 17360 68.97 77470 71.02 112700 76.65 221 78.79 2351 79.31 222 80 14960 83.02 216500 84.78 2248 90.66 624 92.91 49630 95.01 27760 96.96 62820 97.47 2797 104.51 253 105.23 3290 106.24 2079 107.12 20080 109.08 109400 111.08 133300 112.16 1417 112.92 9907 113.96 336 120.61 2287 121.14 38160 123.21 20900 125.07 8266 126.01 951 127.02 65560 131.14 7824 132.01 5395 132.53 932 133.08 3868 135.15 45470 137.14 161600 139.1 189800 143.2 1395 145.03 26340 146.76 10430 147.3 22620 148.03 1836 149.07 54350 150.99 13760 151.78 1108 153.03 435100 155.08 667100 157.07 20910 159.67 586 161.15 9972 163.09 1027000 165.09 1315000 167.1 320100 168.24 991 168.98 14050 171.39 14120 172.87 81680 173.44 3853 177.08 41260 179.18 42530 181.05 32300000 182.26 181800 183.34 9406 185.4 915 188.99 3228 189.54 1717 191.06 2564000 195.86 6540 200.96 2019 202.94 11800 205.15 590400 207.05 11450 209.08 8517000 210.08 4043000 211.35 3472 212.8 5418 213.49 4767 215.01 2194 218.41 3447 219.12 1185 221.64 585 225.13 103000 226.94 29380 227.62 4966 228.81 4687 229.53 2573 231.15 37340 236.45 4713 237.62 1155 242.25 203 243.07 739 245.22 11360 245.8 241 247.14 13440 247.72 4702 249.26 7063 249.9 1217 251 10950 251.56 5036 253.33 361 259.12 2048000 261.58 2221 264.6 6640 265.2 85590 266.66 453 267.2 13550 269.28 2083 273.3 229 275.12 33240 275.72 1846 277.12 602600 278.71 4654 283.15 1945 285.04 166600 286.35 3333 286.91 2651 290.91 10060 291.87 2126 293.07 1350000 300.45 4940 303.09 14500000 319.04 62920 319.62 1418 321.11 64240000 END IONS BEGIN IONS SPECTRUMID=233 NAME=11(E),15(Z)-10-oxo-ODE (LMFA02000431) SMILES=C(CCCCCCCCC(=O)/C=C/CC/C=C\CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,11,14H,2,5-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,14-11+ ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=26 RTINSECONDS=8.07 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=113 56.79 47650 58.8 8704 67.08 1962 68.41 2066 69.08 1209 70.81 10540 71.32 452 78.63 751 79.35 2149 80.09 7287 81 520 82.42 4961 83.05 10830 84.95 3290 86.67 1841 90.44 191 92.76 17970 93.34 1211 95.21 166 97.31 1670 99.27 861 101.03 2435 102.32 2221 104.8 4017 106.05 5554 106.78 5709 108.43 1798 108.94 15670 109.48 1393 110.96 17930 112.52 1306 113.09 4130 117.31 5136 118.82 2394 120.82 3494 123.14 5490 124.67 2818 131.45 1168 133.03 2739 133.84 778 134.93 32730 136.67 26160 137.32 9087 138.99 206200 139.52 926 140.58 2701 141.11 6263 143.14 2384 146.83 1847 148.07 4484 148.99 6919 149.91 2671 152.74 9738 153.37 2830 155.05 50930 157.1 4480 158.77 1775 160.15 2587 161.08 2171 162.69 308 164.3 2675 169.51 3356 172.84 1438 175.39 1076 176.89 15790 178 1338 178.8 6634 179.45 1287 180.42 654 180.96 693 181.51 1670 182.88 30600 188.78 5315 190.09 376 194.65 1645 195.26 1139 196.9 1898 199 562400 203.39 1229 204.39 5192 205.54 165 207.04 6743 208.94 8773 210.53 1419 211.04 206500 215.09 663 216.47 482 217.95 4850 218.75 1352 222.51 492 234.09 1617 234.63 2197 235.45 2416 236.74 2019 237.39 3041 238.4 590 244.5 3832 245.4 6286 247.48 1299 248.53 450 249.09 7418 250.3 746 251 1314 252.95 10480 263.22 2089 264.99 6500 268.11 1601 268.76 447 274.93 5186 278.96 1282 281.71 537 290.94 179 293 416900 END IONS BEGIN IONS SPECTRUMID=206 NAME=(+/-)13,14-EDT (LMFA04000117) SMILES=C(CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCCC)(=O)O FORMULA=C22H36O3 INCHI=InChI=1S/C22H36O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h6-7,11-12,14-15,20-21H,2-5,8-10,13,16-19H2,1H3,(H,23,24)/b7-6-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=347.2000 COLLISION_ENERGY=18 RTINSECONDS=12.4 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=126 57.09 23890 57.98 4386 59.06 121900 67.33 19770 68.9 3984 71.02 51250 71.88 1067 74.66 6627 80.09 3165 81 49160 83.12 100400 85.21 40380 92.93 32610 94.93 36890 96.99 65560 99.16 12110 104.49 9543 105.71 3527 106.73 1397 107.26 11470 109.21 122400 112.08 4207 112.88 5441 115.45 2309 117.5 4078 118.91 27120 121.19 39870 123.18 156900 124.93 5599 126.2 20240 127.37 6899 128.1 7143 128.75 14350 133.18 31450 134.65 3867 135.25 130900 137.2 48520 139.3 10200 140.65 17620 141.37 15190 143.41 11360 147.3 8920 148.91 36350 149.5 7578 151.13 156500 153.2 342100 154.22 12550 155.01 64180 157.38 2972 159.46 478 161.27 15870 163.05 425700 165.09 30820 166 3922 167.14 312900 168.31 7410 169.13 12950 172.99 17430 177.12 472800 178.03 5360 179.1 243400 181.15 259600 185.99 5216 186.88 6700 189.11 158600 191 376000 193.04 157800 193.9 36230 195.11 8219000 196.3 2593 198.88 18740 205.1 402900 207.09 3624000 208.24 318100 209.03 219000 217.14 182200 221.4 2762 223.07 1127000 224.15 3236 227.32 2097 230.72 56230 231.23 278600 235.06 151900 236.11 377000 238.1 11740 239.09 4634 240.97 12580 244.65 12320 249.47 714 250.91 44900 251.54 31600 253.24 18720 254.69 6041 255.23 13230 256.74 2997 257.27 6791 257.79 5547 260.82 5644 261.59 2864 264.57 4730 271.48 10320 273.22 9699 274.76 4546 275.31 9302 277.05 29530 279.74 2521 285.14 1217000 287.54 9652 288.63 7832 290.99 34410 291.54 4506 293.14 9219 298.44 652 301.05 5445 301.57 15740 303.09 358000 305.15 2944 307.38 14440 311.06 80590 316.87 27080 317.55 3008 319.21 195800 327.26 5124 329.13 3314000 344.9 23630 347.14 4288000 END IONS BEGIN IONS SPECTRUMID=207 NAME=(+/-)13,14-DiHDoTrE (LMFA04000116) SMILES=C(CCCCC/C=C\C/C=C\CC(O)C(O)C/C=C\CCCCC)(=O)O FORMULA=C22H38O4 INCHI=InChI=1S/C22H38O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h6-7,11-12,14-15,20-21,23-24H,2-5,8-10,13,16-19H2,1H3,(H,25,26)/b7-6-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=365.2000 COLLISION_ENERGY=18 RTINSECONDS=9.2 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=166 54.72 2359 56.81 18000 58.01 717100 59.08 132100 66.96 11360 68.99 8443 71.12 82250 71.92 2504 73.06 728200 76.5 1215 79 3048 80 27020 81.02 30010 83.12 148400 83.67 1346 84.26 24500 85.04 73010 86.37 3852 87.21 13300 90.67 251 91.23 4459 92.6 2277 93.17 45340 94.22 8381 95.06 146400 97 138800 97.78 2510 99.06 27590 100.73 7705 101.32 19770 103.03 1830 106.19 4764 107.14 45930 108.27 4031 109.08 148400 109.92 47320 110.48 9047 111.17 95280 111.7 3350 113.1 29270 114.95 23650 115.53 1625 117.14 15030 120.64 614 121.15 45080 121.95 5400 123.09 115800 124.01 6300 125.1 98410 126.76 7343 127.38 7948 128.51 1206 133.12 75280 134.1 6348 135.15 101300 137.13 64240 137.91 9669 138.99 126500 139.55 29150 140.06 659 141.12 245600 146.87 564 149.25 40650 151.12 1340000 153.1 154100 154.23 4931 155.25 63540 157.57 719 158.51 962 159.07 19260 159.67 2942 161.21 18480 162.08 482 162.63 11770 163.18 281600 164.94 25970 165.58 3457 166.17 5487 167.06 254500 169.1 8598000 173.2 149300 175.11 3141 175.92 4036 177.06 510500 179.11 363000 179.62 3896 181.1 264000 181.86 5790 182.55 21350 188.18 7308 189.02 120700 191.1 1077000 192.61 9380 193.16 121200 193.94 709 195.1 47250000 197.11 302900 199.11 33340 200.63 1411 203.74 576 205.13 112500 207.12 6017000 208.24 713000 209.25 245600 209.97 2729 211.1 27820 217.09 552000 217.61 27570 218.96 5971 219.62 6996 220.16 2495 222.12 2925 223.07 651400 225.13 3148000 226.33 4223 228.95 12570 231.19 204800 231.72 6577 233.43 207 234.17 2463 235.11 3999000 236.13 2190000 242.71 3265 244.63 4697 246.99 12070 248.03 3102 249.12 24680 250.06 2082 251.19 61720 251.92 4387 253.09 4298000 254.35 31550 254.99 1225 255.67 5268 256.51 3985 258.36 754 259.52 915 260.4 210 269.27 13150 273.02 2391 275.55 18410 285.19 1487000 287.53 1053 289.21 2213 291.05 38020 291.63 2248 299.26 829 301.58 8845 303.14 308700 311.08 31870 312.67 835 316.46 4081 319.13 287700 321.6 1327 322.8 697 327 1441 329.14 5345000 335.02 3374 336.91 129 337.51 3442 340.83 2538 344.5 2723 347.14 14060000 362.19 1551 363.08 73210 365.14 98400000 END IONS BEGIN IONS SPECTRUMID=208 NAME=(+/-)14(15)-EpEDE (LMFA03000037) SMILES=C(CCCCCC/C=C\C/C=C\CC1OC1CCCCC)(=O)O FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6,10,13,18-19H,2-3,5,7-9,11-12,14-17H2,1H3,(H,21,22)/b6-4-,13-10- ADDUCT=[M-H]- PEPMASS=321.2000 COLLISION_ENERGY=18 RTINSECONDS=11.4 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=176 52.97 8515 54.47 2243 54.99 67630 57.01 1731000 58.98 7735000 60.96 1127 65 23260 67.07 223100 69.06 150400 71.02 1453000 72.19 1828 72.96 74890 74.81 2290 76.92 4213 78.92 5648 79.93 168000 80.98 724800 83.02 4023000 85.05 808400 86.4 4062 87 183700 91.06 144400 93.03 607200 95.01 768100 97.03 2807000 99.04 5424000 101.03 167500 102.74 1217 104.08 20250 105.04 163000 105.95 123600 107.05 469900 108.09 1586 109.03 1517000 111.04 2388000 113.08 28510000 114.26 3799 115.03 201600 116.59 216 117.17 14480 118.95 113300 119.95 8294 121.07 485000 123.11 2564000 125.07 595800 125.91 9865 127.1 3452000 129.08 2703000 130.31 5805 131.06 43970 131.69 102 132.23 14230 133.07 104900 133.78 1395 135.12 862000 136.24 1622 137.11 610500 139.11 1537000 140.02 4260 140.53 27670 141.16 561100 143.12 289300 144.09 160 145.05 81020 145.89 38920 146.62 9720 147.14 411400 149.13 2805000 151.12 549600 152.16 16620 153.11 418900 154.08 103500 155.08 810800 156.56 5762 157.1 65050 157.92 2946 159.04 356000 160.13 20400 161.08 314000 161.72 2377 163.05 2909000 165.13 413400 166.05 26980 167.07 557200 168.04 65830 169.05 1497000 170.5 3247 171.04 34940 171.78 7369 173.08 534000 174.04 40160 175.07 554800 177.08 14980000 179.12 555300 181.06 1760000 182.08 115400 183.07 1273000 185.03 342000 185.92 1822 186.44 5733 187.11 242500 187.98 2106 189.04 709600 191.07 4829000 193.08 2029000 195.06 13640000 196.51 21450 197.16 145500 199.06 17890 199.73 10390 201.09 651300 203.06 5949000 205.1 14320000 207.07 9218000 209.08 47300000 210.48 6002 211.06 142300 213.26 24530 214.22 9027 214.99 17200 215.56 994 217.12 655100 219.08 6683000 221.1 127900000 223.11 7544000 225.12 364700 227.27 14670 228.1 1441 229.19 167200 231.14 1768000 233.13 417000 234.63 1582 235.19 51380 235.96 527 237.09 2520000 239.04 16400 241.85 2321 243.07 33680 245.05 156100 246.1 6003 247.1 316500 249.14 326600 250.19 108100 251.15 13380 251.89 8700 257.13 153500 259.14 24470000 262.29 558 265.12 98520 267.13 506600 268.71 2022 269.39 7661 271.02 4246 271.97 1905 273.15 95450 274.07 220 275.11 1285000 277.14 4448000 279.07 79030 279.59 782 281.42 3735 283.14 329500 285.09 4188000 287.1 100700 287.72 1868 289.05 1702 291.06 42750 291.82 4306 293.11 1913000 296.62 759 299.07 7256 301.08 2038000 303.1 166800000 317.1 67580 319.07 2747000 321.11 180600000 END IONS BEGIN IONS SPECTRUMID=212 NAME=AT-Resolvin D1 (LMFA04030005) SMILES=C(CC/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O5 INCHI=InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20-,21+/m1/s1 ADDUCT=[M-H]- PEPMASS=375.2000 COLLISION_ENERGY=18 RTINSECONDS=3.58 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=209 57.1 24190 57.87 316 58.55 4315 59.11 92970 61.12 362 65.34 4728 67.05 8597 69.08 391500 71 35800 72.48 6671 73.09 33000 76.82 681 77.47 485 78.95 31220 80.06 2960 81.1 12500 82.59 7828 83.33 30550 84.99 131800 87 29380 91.07 175600 92.96 197600 94.98 179900 97.05 2090000 98.41 3271 99.06 37640 102.98 3034 105.08 38170 106.03 137700 107.11 376800 108.2 17100 109.08 217900 110.22 4240 111.04 345500 113.06 251000 113.6 2157 115.01 58480 116.56 5570 117.11 405500 119.09 405900 119.88 4130 121.13 3013000 123.07 286600 124.28 21930 125.12 224100 126.05 7117 127.07 134800 127.71 257 128.26 9205 129.24 6984 130.31 2440 130.85 16300 131.71 11090 133.11 441000 134.08 66140 135.13 4501000 137.19 347000 138.03 303 138.77 11700 139.31 69760 141.1 10330000 142.58 3398 143.16 108000 143.88 1490 145.1 226100 146.01 39570 146.77 7328 147.31 102300 148.34 1143 149.07 60560 150.3 15420 151.21 79040 151.86 2095 152.58 18520 153.31 44290 154.28 1640 155.07 173 157.12 23550 158.21 7816 159.16 238300 160.1 17580 161.06 147000 161.61 24330 162.93 139300 164.01 2272000 165.16 47040 166.99 17290 167.71 3587 168.43 31200 169.09 52340 170.12 117300 171.14 399700 172.14 1736 173 50680 174.17 2851 175.13 270500 177.06 219600 177.63 13380 178.28 26560 179 120700 179.55 5693 180.79 2763 182.22 736 182.82 4849 183.46 8458 184.12 3784 185.08 90750 185.94 14530 186.93 78270 187.57 9421 189.1 841200 190.16 746 191.11 25740 192.07 1628 193.23 16360 194.57 3256 195.37 9817 196.19 1121 197.13 220800 199.05 51860 199.55 4942 200.06 8087 200.78 19400 201.41 5581 201.97 1126 203.02 59110 203.68 8352 205.01 20800 205.87 7231 207.49 5910 208.09 8295 209.05 31620 211.08 14190 213.06 38390 214.08 8708 215.11 8417000 217.6 4194 218.8 4316 219.37 14300 220.98 12880 221.82 4913 226.11 9329 229.64 4095 230.35 4277 231.06 36160 231.83 47930 233.13 3982000 235.08 27000 236.91 10580 238.91 5323 240.7 4598 241.22 64550 242.25 3450 243.94 12670 244.86 11000 245.37 4015 246.17 5858 254.71 9475 255.37 915 257.52 1639 259 137200 260.35 2167 261.05 35000 262.22 20060 263.1 14510 264.01 16610 267.11 20400 269.08 17570 270.03 2124 272.04 6028 273.96 4326 277.11 260400 278.78 5406 279.39 3247 281.94 1137 283.24 269 284.76 4424 285.3 14900 286.77 28490 287.29 901 287.99 31170 289.3 3936 289.96 556 290.47 5709 295.11 174800 296.85 7403 298.88 2852 303.11 19290 304.6 15080 305.2 2984 306.14 14330 307.4 818 313.05 106000 317.15 1116 318.91 1242 320.8 6995 321.35 7374 331.14 167800 331.67 1817 332.86 644 334.45 5561 339.06 52080 342.25 1906 352.51 976 357.06 65930 357.6 5497 366.71 6321 368.58 2746 375.06 1066000 END IONS BEGIN IONS SPECTRUMID=213 NAME=17S-HDoTE (LMFA04000114) SMILES=C(CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCCC)(=O)O FORMULA=C22H36O3 INCHI=InChI=1S/C22H36O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h5-8,11,13,16,19,21,23H,2-4,9-10,12,14-15,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,19-16+/t21-/m0/s1 ADDUCT=[M-H]- PEPMASS=347.2000 COLLISION_ENERGY=18 RTINSECONDS=10.8 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=190 54.93 18920 55.46 923 57.03 135700 57.74 740 59 691500 65.02 12020 67.12 94430 68.54 693 69.16 8737 70.59 8220 71.11 175000 72.54 3588 77 986 79.02 5641 79.58 828 80.17 5341 81.06 134000 83.02 266100 84.93 63770 85.85 1317 86.98 24620 91.12 77840 93.04 377000 95.06 94990 97.12 273300 99.06 1296000 100.39 3012 101.19 7332 103.16 2417 104.15 3489 105 151100 106.1 4155 106.99 310100 109.03 144300 109.6 1523 110.98 84150 113.11 4017000 114.39 2093 115.07 42780 117.07 276700 118.52 10250 119.19 143300 121.15 333100 123.07 219400 125.1 108900 126.03 13940 126.6 10210 127.16 130500 129.11 703 130.15 659 131.07 55630 132.2 3209 133.16 114500 135.11 362000 136 1683 137.19 133600 139.12 487100 139.97 3300 141.15 140300 142.92 24300 146.13 12420 147.18 157100 149.15 3291000 150.67 1152 151.21 107200 152.1 12370 153.07 20720 153.99 16590 154.61 27910 155.21 228800 156.68 3809 157.21 19370 158.27 6558 159.17 75990 159.98 6345 161.1 314500 162.03 1890 163.09 566100 164.79 33460 165.42 104800 166.28 15790 167.16 37920 168.12 6370 169.09 264900 171.03 56660 171.58 1541 172.18 16960 173.02 72580 174.09 13890 175.04 787800 177.11 1147000 177.99 6712 179.17 493900 180.41 9917 181.19 202100 183.04 94330 183.54 5227 184.6 1369 185.16 14390 187.76 7321 189.08 363200 191.07 700200 193.05 174400 194.15 1967 195.05 594700 196 3825 197.42 9229 198.55 2493 199.95 22840 201.1 36620 203.14 11090000 205.17 390900 206.6 12390 207.14 106700 207.7 1480 208.26 4252 209.11 324700 209.93 11010 211.1 192800 213.42 5586 214.14 3143 214.67 1311 216.57 12900 217.13 127600 218.15 16450 219.03 117300 221.11 1289000 223.66 12450 227.69 549 229.13 560700 231.16 3411000 233.13 1027000 234.36 4880 235.14 38540 236.25 5354 237.25 31930 238.5 1892 241.28 7385 242.36 1713 243.15 103700 245.13 253200 247.12 25790000 249.13 1154000 251.19 778800 254.27 2789 255.06 4936 256.11 688 257.09 138600 257.83 2393 259.04 40270 259.72 5244 261.53 2678 263.38 1287 269.12 103400 270.94 5822 273.06 209800 273.67 7810 274.2 2657 275.23 27160 276.1 4520 276.8 10540 277.42 7261 279.41 874 280.92 7492 283.21 42780 285.14 15290000 289.06 3017 291.32 9528 292.63 4218 293.2 79450 295.6 2555 296.33 3173 299.5 2819 301.16 613400 303.16 1445000 304.96 12720 306.38 3573 307.4 470 309.24 13030 311.11 976500 312.75 2431 316.94 3465 319.2 52220 320.12 4848 326.98 73910 329.12 43290000 331.51 7197 342.8 433 345.09 653000 347.13 33040000 END IONS BEGIN IONS SPECTRUMID=214 NAME=17S-HDPE (DPA n3) (LMFA04000121) SMILES=C(CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H34O3 INCHI=InChI=1S/C22H34O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11,13,15-16,19,21,23H,2,4,9-10,12,14,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,15-3-,19-16+/t21-/m0/s1 ADDUCT=[M-H]- PEPMASS=345.2000 COLLISION_ENERGY=18 RTINSECONDS=9.89 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=222 51.16 1814 53.2 2369 55.01 87220 56.05 3383 57.05 430500 57.9 11080 59 4187000 60.68 3889 63.17 1558 65.05 154500 67.06 984600 69.04 833300 71.08 1023000 77.05 34620 79.04 54990 79.99 50780 81.03 846400 82.06 582 83.07 2431000 84.3 6074 85 171400 86.14 27570 87.07 61700 91.04 741800 93.07 3387000 95.06 3578000 97.06 3413000 99.02 222700 99.89 1141 100.44 10120 101.11 84000 101.7 239 102.97 34250 103.96 50290 105.1 1508000 106.06 82090 107.07 4338000 108.1 4904 109.09 1461000 111.08 11000000 112.07 1709 113.11 1601000 114.14 50570 115.12 390000 117.09 1709000 118.17 2287 119.1 1831000 120.05 16230 121.09 23310000 122.17 1187 123.12 2109000 125.17 310200 125.96 25250 127.06 648500 128.14 28810 129.16 95950 129.96 26270 131.12 1050000 132.17 29970 133.14 2994000 134.1 43380 135.15 4331000 136.12 2270 137.13 3624000 139.17 576300 140.18 91620 141.11 894700 142.04 4348 143.1 1137000 145.11 653000 145.93 13710 147.14 2585000 148.07 19020 149.15 20640000 150.1 1817 151.16 1820000 152.26 85990 153.1 490500 153.68 53210 154.19 1047000 155.08 1446000 156.01 1155 157.12 426800 157.99 86560 159.11 1344000 160.1 2883 161.12 2909000 162.12 6169 163.12 6391000 164.31 523 165.19 835600 166.09 41380 167.08 981900 168 164900 169.09 1839000 170.15 10690 171.04 298700 171.93 129700 173.11 1197000 174.03 36720 175.11 6806000 176.13 5934 177.1 12420000 179.07 433600 180.01 727300 181.06 2465000 182.11 46560 183.06 725200 184.33 4950 185.03 347900 185.72 29790 187.1 1140000 188.19 8271 189.11 2692000 190.07 10740 191.11 9368000 193.1 1751000 194.15 28160 195.08 4121000 196.25 24280 197.06 404300 198.23 3236 199.08 314700 200.07 49110 201.1 951300 202 5040 203.14 57910000 205.09 2077000 206.09 19280 207.1 1417000 208.04 62210 209.11 3216000 210.16 4958 211.1 720300 212.07 11040 213.16 1453000 214.23 11250 215.12 498900 217.11 1253000 217.98 6156 219.11 5084000 221.12 6480000 222.08 589 223.15 858800 225.08 114800 225.9 34200 227.16 474400 227.98 8811 229.16 23520000 231.13 10510000 232.18 15090 233.11 4766000 235.16 290100 236.67 15000 237.31 37620 239.14 879300 241.15 730900 242.09 8564 243.1 415400 244.08 22760 245.14 1705000 247.12 153800000 248.21 1467000 249.12 21310000 251.14 347500 253.18 238800 254.03 8968 255.13 1242000 257.09 8929000 258.22 76820 259.09 441200 260.08 5602 260.89 26480 261.52 3606 262.03 711 263.12 55130 263.64 5545 265.38 3179 267.12 368500 269.16 16740 269.87 8448 271.09 813000 273.1 666200 274.05 766 275.08 51890000 276.12 11520000 277.27 17100 279.15 12160 281.16 181800 283.13 107700000 284.29 7347 285.1 380900 286.23 13490 287.06 69980 287.57 403 288.19 6756 289.14 363700 289.87 4042 291.11 422800 293.14 5381 296.65 10820 297.31 10950 298.07 5389 298.61 2701 299.19 441000 301.13 7082000 302.55 11850 303.17 285800 307.11 127900 309.11 2747000 311.01 38130 311.57 178 312.17 754 315.02 80520 315.55 2785 317.15 1399000 325.03 185100 327.1 120300000 329.08 131300 340.93 1761 343.09 1386000 345.13 116800000 END IONS BEGIN IONS SPECTRUMID=215 NAME=17S-HDPE (DPA n6) (LMFA04000120) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCCC)(=O)O FORMULA=C22H34O3 INCHI=InChI=1S/C22H34O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h5-8,11-14,16,19,21,23H,2-4,9-10,15,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,19-16+/t21-/m0/s1 ADDUCT=[M-H]- PEPMASS=345.2000 COLLISION_ENERGY=18 RTINSECONDS=10.22 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=201 53 6726 55.06 74140 57.01 885000 59.01 2200000 62.48 932 63.17 857 65.01 238800 67.05 1219000 69.09 74200 71.06 468800 72.86 3702 77.04 37480 79.06 158700 79.89 14630 81.04 1025000 83.03 796300 85 402200 87.06 5633 91.06 899700 93.06 4674000 95.07 1128000 97.05 1123000 99.06 5278000 100.93 15080 101.73 3098 102.88 22270 103.91 53140 105.06 2561000 106.02 5658 107.08 6918000 109.14 707100 111.18 183600 111.94 1786 113.11 23550000 115.06 539500 117.09 2637000 118.14 251 119.1 3446000 121.13 6329000 122.14 967 123.16 1389000 125.07 377300 126 15120 126.67 5799 127.18 532900 128.21 42760 129.07 175100 129.97 45340 131.12 1133000 132.04 16860 133.13 7484000 134.19 2304 135.16 2377000 136.03 9045 137.16 1727000 138.11 4145 139.14 4032000 140.19 3124 141.1 321200 142.19 2021 143.11 1349000 144.03 8704 145.14 1218000 146.03 11250 147.14 26080000 149.12 3841000 151.11 1207000 152.08 85430 153.13 802000 154.13 11860 155.05 316700 155.94 4300 156.6 17550 157.2 350000 157.98 86310 159.12 3136000 161.15 898300 162.1 10210 163.1 5085000 164.28 3487 165.1 1862000 167.07 2175000 168.21 4222 169.12 346700 170.1 8481 171.11 311100 172.01 125300 173.11 2332000 174.08 12020 175.11 5944000 177.12 7930000 178.2 16610 179.09 772600 179.96 9690 181.1 730800 182.25 13350 183.1 276100 184.01 14880 185.11 543500 186.05 13980 187.09 1341000 189.06 1926000 190.12 4298 191.13 5848000 192.21 3440 193.1 1210000 195.04 665500 198.11 36560 199.02 227900 200.09 1405 201.12 59050000 203.13 2198000 204.14 80820 205.13 697600 207.11 531800 209.12 508700 211.16 150800 212.31 25310 213.19 179400 213.84 3583 215.1 394800 216.18 6878 217.18 728800 219.11 1306000 220.53 661 221.15 63330 221.69 5598 223.12 98550 223.79 2641 224.57 10280 225.24 38410 226.04 17400 227.09 1242000 229.15 16190000 230.09 6971 231.12 2077000 233.14 102200 234.06 4007 234.69 2352 235.24 14980 236.69 4399 237.59 3279 238.1 248 238.8 26990 241.1 416200 242.21 33770 242.95 143900 243.6 27220 244.11 1557 245.11 13480000 247.12 3540000 249.09 1331000 251.22 10730 252.35 6313 253.19 73290 254.04 9263 255.14 899000 256.26 3939 257.04 59060 257.6 1799 258.43 9543 259.1 32490 260.36 2140 263.61 2217 267.08 672200 269.38 2939 270.14 4699 271.05 114700 271.93 6449 273.17 659300 274.13 36920 275.1 5044 275.76 953 276.89 21160 279.39 12080 280.56 7274 281.1 127200 281.73 3589 283.14 61180000 286.13 725 286.66 1670 288.69 966 289.24 2973 291.11 129100 292.91 6333 299.13 766200 301.13 17400000 302.97 23130 303.63 2090 306.86 28550 307.44 1549 309.11 987900 315.02 3735 316.66 1508 317.2 54350 325.54 6355 327.1 24020000 329.75 8435 341.26 1832 343.07 372900 345.13 21150000 END IONS BEGIN IONS SPECTRUMID=216 NAME=(+/-)19(20)-EpDTE (LMFA04000111) SMILES=C(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C22H34O3 INCHI=InChI=1S/C22H34O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,14,16,20-21H,2,5-6,11-13,15,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,16-14- ADDUCT=[M-H]- PEPMASS=345.2000 COLLISION_ENERGY=18 RTINSECONDS=10.92 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=208 52.9 404 54.85 25780 57.03 121900 57.77 6971 59.01 646000 65.01 19040 67.07 117400 68.59 3560 69.1 86940 71.08 2527000 72.81 10160 73.41 2216 74.89 377 79.1 7056 79.86 8419 81.05 169700 83.06 462600 85.01 196500 85.99 2527 87.05 305400 88.75 6118 90.95 103000 91.46 10190 93.09 243900 93.9 5000 95.02 169600 97.04 1609000 98.48 1805 99.04 31360 100.12 1832 101.09 84190 102.09 3098 102.96 11680 104.17 4827 105.11 230800 105.87 4694 107.09 608200 109.09 211200 110.58 7096 111.11 162000 111.97 4753 112.97 56570 113.78 8630 114.43 3393 115.07 95890 117.12 316900 119.14 186000 120.04 2044 121.08 472900 122.24 1016 123.09 495600 125.07 46070 125.61 4570 127.11 106900 128.04 3929 128.57 2337 129.16 25430 130.03 8677 131.17 113300 132.21 19480 133.12 579700 133.89 16450 134.51 30460 135.15 334100 136.13 2514 137.15 366600 139.06 56910 139.67 1409 140.27 14190 141.15 133300 141.7 3066 143.1 61180 144.1 302 145.12 95760 147.16 493300 147.95 5494 149.13 543300 151.14 102500 152 1452 153.02 74710 153.79 17040 155.09 207400 155.91 1600 156.7 1466 157.29 11760 158.23 9405 159.03 140000 160.05 7380 161.15 367800 162.16 11190 163.1 925600 165.08 28920 165.63 225 166.3 7494 166.99 168300 167.86 20900 168.42 4327 168.99 145800 169.51 9434 171.49 3004 172.06 18860 173.09 92270 174.07 14460 175.11 343800 177.1 1066000 178.2 2124 178.98 47060 179.8 4892 181 254400 181.71 31080 182.23 822 183.14 62220 183.91 3940 184.98 40230 185.85 2703 186.86 85530 187.74 19710 188.31 2614 189.12 1326000 191.08 746100 193.15 100100 194 13550 195.08 278800 196.33 15540 198.93 25450 199.74 7251 200.49 2001 201.12 148100 203.06 232700 203.57 12810 204.6 20510 205.14 320300 206.46 5710 207.19 165800 209.07 764200 211.17 49030 213.94 5614 215.15 209200 217.07 360900 218.21 921 219.08 125800 221.12 155400 222.25 4068 223.1 137000 224.65 10060 225.25 16730 226.12 2864 227.06 40790 229.15 1477000 231.02 320300 231.64 33010 233.17 84670 235.08 613500 236.43 6997 237.17 68790 239.14 51090 241.16 25500 242.17 1447 243.16 3695000 245.07 321900 246.25 5300 247.14 537700 249.15 720200 251.03 62730 252.64 457 253.22 41370 255.13 128500 255.7 942 257.09 402400 258.49 3285 259.12 303700 261.06 555300 265.74 4525 267.07 176000 267.65 2388 269.14 236300 271.08 421200 271.81 13690 273.07 912000 275.11 646600 277.35 5721 280.51 3166 281.83 179 283.12 5458000 287.08 5413000 289.12 1260000 291.11 57120 293.81 349 299.12 173800 301.13 2066000 302.58 5638 303.08 192100 307.12 14760 309.04 380200 310.9 12930 312.43 2693 314.88 9505 316.09 12140 317.04 55350 317.56 1679 323.07 2659 325.43 18880 327.11 6624000 329.09 9513 341.3 10240 343.05 404700 343.82 3427 345.12 9568000 END IONS BEGIN IONS SPECTRUMID=217 NAME=(+/-)19(20)-DiHDTE (LMFA04000110) SMILES=C(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C22H36O4 INCHI=InChI=1S/C22H36O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,14,16,20-21,23-24H,2,5-6,11-13,15,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,16-14- ADDUCT=[M-H]- PEPMASS=363.2000 COLLISION_ENERGY=18 RTINSECONDS=7.72 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=209 52.46 3241 53.38 191 54.84 96710 57.04 1230000 57.97 44160 58.98 991700 64.72 309 65.22 12220 66.93 50140 67.47 2632 69.08 110300 71.01 927500 73.02 95940 76.83 8616 77.38 3076 78.9 8648 79.99 8555 81.11 146200 83.05 275800 84.01 2605 85.02 2413000 86 12040 87.03 15400000 91.04 73830 93.03 255300 95.04 202800 97.08 494300 99.03 130800 101.06 1161000 103.21 4863 105.05 127000 106.1 7649 107.02 289200 107.53 11330 108.09 1354 109.1 161500 111.09 129200 111.77 13050 113.02 131000 113.73 21290 115.13 47360 117.09 82650 119.14 53920 120.18 4867 121.15 272500 122.3 4959 123.17 233300 124.17 16280 125.11 80680 125.94 15810 127.12 135200 128.17 6178 128.92 42920 130.42 2928 131.14 52240 131.99 10970 133.05 174300 134.03 18700 135.16 214600 136.35 4978 137.19 218700 138.6 19090 139.29 57870 140.15 11240 141.12 157600 142.35 10610 143.1 58010 143.95 4378 145.1 46660 145.94 4638 147.1 207200 147.92 11830 149.1 449600 151.22 205300 152.18 10930 153.15 157800 153.95 13280 155.09 545300 157.02 15970 158.21 8652 159.09 82620 160.13 2719 161.07 142300 161.83 1956 163.06 982800 165.15 86920 166.99 127800 167.51 5515 168.05 53320 169.11 804300 171.01 40990 171.92 3117 172.99 72270 173.57 13630 174.1 2250 175.08 246000 177.11 3225000 178.39 297 178.96 60620 179.47 154 180.03 24220 180.98 166600 181.98 45490 183.01 235700 186.12 2231 187.6 6041 189.12 1043000 191.1 1042000 192.48 690 193.11 79850 194.15 36820 195.09 165400 197.22 128900 198.47 1894 199.98 5742 201.14 81280 203.13 551200 205.08 760900 206.12 3262 207.02 82670 208.01 24870 209.1 474800 211.65 3911 213.49 5017 214.47 1299 215.02 24300 215.55 10500 217.09 279800 217.64 6140 219.1 235200 219.97 1353 221.16 412200 223.18 109500 225.22 738 226.95 7200 227.63 3619 229.16 769300 231.17 7503000 233.1 140900 235.12 355600 237.13 44360 239.07 8031 241.23 45100 243.19 3530000 244.5 4590 245.08 112000 246.1 408 247.06 315300 249.07 945700 251.21 16090 252.68 26550 254.42 1164 255.08 31100 255.6 4409 257.12 987400 259.08 1045000 261.09 1413000 263.11 22710 267.08 263300 267.64 5163 269.15 216500 270.18 4504 271.08 281400 271.75 837 273.08 1252000 275.09 80990000 277.11 1078000 283.11 6707000 285.03 198200 287.06 11760000 289.11 942000 290.95 75740 292.97 2493 294.89 8341 297.71 2314 299.19 298100 301.17 1474000 303.1 398800 304.04 2463 305.08 7844000 306.58 2051 307.15 56610 309.1 181300 311.49 577 313.24 6614 314.72 9574 315.24 50920 316.11 39860 317.11 392600 318.52 2616 319.24 146400 320.54 410 324.98 68910 325.58 1812 327.08 13350000 328.86 6482 331.18 11190 332.24 4920 333.03 88380 333.9 7025 335.27 12590 340.57 5226 341.23 31710 343.06 530700 345.1 23200000 346.81 280 359.06 156100 361.08 2770000 363.1 126500000 END IONS BEGIN IONS SPECTRUMID=218 NAME=20-carboxy-LTB4 (LMFA03020016) SMILES=C([C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCC(=O)O FORMULA=C20H30O6 INCHI=InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 ADDUCT=[M-H]- PEPMASS=365.2000 COLLISION_ENERGY=18 RTINSECONDS=1.38 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=200 54.66 3668 56.99 159800 59.01 1267000 65.07 53950 66.95 24790 69.01 461300 71.05 1385000 72.16 4084 77.06 385 79.36 3545 80.1 850 81.09 194200 81.92 3025 83.05 249500 85.04 133000 87.25 9446 91.09 76200 93.02 259300 94.03 1409 95.08 219700 95.89 2478 97.04 77750 97.74 5059 100.75 3935 104.97 75370 105.96 30670 107.06 279800 107.98 537300 109.07 807600 110.13 4357 111.06 1681000 112.23 3751 113.05 497100 115.09 2224000 117.14 50990 119.24 52210 120.22 772 121.1 177800 121.74 12370 123.11 1399000 124.16 78810 125.05 534200 127.09 14380 129.11 3130000 130.59 13770 131.44 44160 132.15 3155 133.11 372500 134.11 127900 135.09 795800 136.25 13670 136.99 256400 137.51 13440 139.06 148900 139.87 4047 141.13 2485000 142.23 107500 143.4 47800 144.25 49900 145.14 54750 146.29 4876 147.1 292900 148.06 18910 149.19 270900 150.03 57370 151.09 1467000 153.06 244500 155.1 410200 156.63 8761 157.15 304 158.23 2030 159.15 361300 160.03 23550 161.09 1738000 162.47 19350 163.06 441700 164.05 10830 165.01 246900 166.01 4434 166.98 178700 167.83 216200 169.06 5924000 170.24 2316 170.96 35010 173.17 125900 174.2 40980 175.08 108200 175.95 151900 177.1 1265000 178.22 5091 179.07 695700 179.87 2259 181.02 680400 181.97 2793 183.08 465000 185.06 22350 185.89 2784 187.18 502400 187.88 18720 189.11 659900 191.15 131300 192.19 6372 193.05 148100 193.89 13340 195.06 8079000 197.11 72020 198.49 2688 199.01 6184 200.15 8143 200.95 35920 201.71 3304 202.23 32630 203.02 121100 205.1 1232000 206.05 1664000 207.21 91780 209.03 65280 210.67 4553 211.22 6140 211.77 8024 212.42 7584 213.18 81050 214.01 4014 215.14 556700 217.08 371600 218.11 8498 218.76 28980 219.32 40320 221.14 51120 223.04 159700 223.94 5058 224.87 24160 225.45 12200 226.74 3336 227.27 39270 228.51 7980 229.26 41430 229.98 12710 231.11 415800 233.1 500800 235.04 416200 236.98 11020 238.99 62360 239.55 14480 241.15 408500 243.07 122900 243.86 2637 245.69 3929 247.19 53200 249.09 849900 251.08 196900 251.71 3797 253.04 2065 255.06 42070 255.95 6446 257.17 298100 259.12 662800 260.47 2446 263.65 2467 265.04 1383 267.07 373600 269.02 355200 273.07 22240 275.08 1716000 277.02 72220 277.62 974 278.29 2926 278.95 6649 280.49 599 283.02 74290 283.75 1092 285.09 2967000 287.04 1164000 293.08 851300 297.54 11130 298.67 4654 299.19 1231 300.52 1379 301.17 100400 303.07 4270000 304.3 1430 305.03 394400 307.22 4844 308.92 16400 309.56 397 311.04 2330000 313.97 3125 319.16 44330 321.11 480300 322.8 1982 326.88 6640 327.52 2984 329.07 4690000 332.57 4485 336.94 5508 343.35 843 344.99 12050 347.05 19150000 357.61 2937 365.07 75030000 END IONS BEGIN IONS SPECTRUMID=219 NAME=20-hydroxy LTB4 (LMFA03020018) SMILES=C([C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCCO FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2000 COLLISION_ENERGY=18 RTINSECONDS=1.48 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=192 53.98 3042 54.87 929 55.38 2842 57.01 357500 59.03 3824000 60.45 1244 61.06 3757 62.95 4544 65.06 86140 67.1 16510 69.03 859400 70.06 1738 71.02 5531000 72.07 2207 73.98 997 77.03 2995 78.93 17470 79.59 6936 81.06 665400 83.05 547200 85.02 405800 86.77 13210 87.38 5169 91.06 136600 93.06 612800 93.92 4614 95.06 509900 96.13 161 97.15 104100 99.13 83270 100.95 3411 105.07 309200 105.86 16820 107.07 541300 107.97 91190 109.09 2632000 110.16 1366 111.03 767800 113.07 944800 114.24 3155 115.03 703400 117.14 30190 118.36 2702 119.14 116300 119.77 1905 120.49 23650 121.18 332400 123.1 4801000 124.19 16920 125.09 140800 126.06 1581 126.65 2670 127.17 33490 127.92 8340 129.11 6043000 130.04 1757 131.13 30060 132.05 2349 133.14 814000 134.08 27170 135.12 2093000 137.1 219200 138.54 687 139.08 126900 141.08 733200 142.25 288300 143.31 44510 144.07 14230 145.02 90680 145.67 9657 146.26 11630 147.11 160600 147.86 19020 149.17 776900 150.11 9322 151.11 5645000 153.05 963600 154.11 3923 155.11 1222000 157.02 21710 157.52 894 158.16 1773 159.11 360600 160.13 12570 161.09 2166000 162.14 13090 163.08 350300 164.12 10950 165.09 151000 165.76 6014 167.07 722300 168.1 617600 169.11 488900 170.21 3154 170.94 20610 171.49 4678 173.11 74680 174.03 3589 174.82 57260 175.46 6525 176.11 13470 177.04 2388000 179.05 1350000 179.97 14120 181.03 2296000 184.97 34730 185.61 2580 187.04 59960 188 10080 189.11 1174000 191.12 216000 192.16 12490 193.77 46120 195.07 39910000 196.58 13990 197.23 5911 198.78 17190 201.18 192800 202.57 8407 203.22 135500 204.06 412 205.06 1080000 206.22 305500 207.09 46840 208.28 3189 211.05 13030 212.76 4850 213.43 17880 215.39 19030 217.14 327200 219.15 1073000 221.06 157800 221.84 1934 223.01 68750 223.97 71300 225.13 22280 227.46 2775 228.65 5899 229.32 26050 231.09 141300 231.78 6733 233.02 59330 234.07 5741 234.72 17980 235.24 124300 237.04 49700 238.58 494 239.68 1016 241.14 128600 241.72 3078 243.12 144200 244.24 4103 245.12 87950 245.9 8162 247.72 10100 248.22 1345 250.68 13280 253.19 94740 253.75 7032 255.07 228800 257.29 2091 259.17 169700 260.14 12650 261.08 1020000 263 21550 263.98 5487 265.03 4007 271.11 1089000 272.06 9321 273.1 321100 274.7 2014 276.87 9759 278.73 884 279.24 39770 285.19 29040 287.15 102200 289.11 1958000 290.58 4124 297.04 120400 301.46 2044 303.11 219500 305.19 12580 307.06 168700 309.4 5180 313.18 5017 315.1 2035000 323 3747 330.44 6461 331.04 27420 333.08 11680000 349.12 19510 351.1 39880000 END IONS BEGIN IONS SPECTRUMID=220 NAME=Maresin 2-d5 (LMFA04050009) SMILES=C(CC/C=C\C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\C/C=C\C([2H])([2H])C([2H])([2H])[2H])(=O)O FORMULA=C22H27D5O4 INCHI=InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21+/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=364.2000 COLLISION_ENERGY=18 RTINSECONDS=6.85 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=263 52.97 3523 54.82 31590 55.35 2143 56.9 43080 57.9 167900 59.03 348000 60.1 12090 61.07 470 65.14 12080 66.58 330 67.09 117100 69.04 720800 70.24 2597 70.98 143500 71.74 12560 72.48 2094 73.07 375400 74.09 59650 75.2 3380 76.19 8229 77.01 11460 78.61 2628 79.38 5412 80.03 10540 81.03 161200 81.91 24080 82.99 313300 84.2 29890 85.12 65350 86.28 2979 87.01 20600 90.16 2667 91.02 101000 93.03 806500 94.08 6792 95.02 543600 96.16 12780 97.1 125100 98.14 7633 98.97 211200 100 157400 101.44 669 102.3 8763 102.86 2152 104.06 25260 105.13 190500 105.95 39380 107.03 504400 108.1 71940 109 186700 109.92 25020 111.04 76040 111.76 465 112.26 41040 113.21 43080 114.14 96250 114.85 39100 115.64 9000 116.36 5194 117.05 69220 119.06 433600 119.86 3411 121.09 1782000 122.1 76380 123.01 463500 124.14 19240 125.15 66900 126.18 171700 127.06 27670 128.28 22460 129.15 29980 130.23 4641 131.14 143800 131.97 13400 133.11 800400 134.02 2253000 135.19 157700 136.03 59380 137.02 37000 138.22 37970 139.06 12860 140.12 188900 141.23 23220 142.04 195100 143.06 191300 143.84 36820 144.47 177700 145.29 79960 146.03 1764 147.1 6108000 148.11 37720 149.08 312400 149.62 1090 150.13 36900 150.98 77840 151.72 1294 152.27 119600 153.02 30380 154.14 1219000 156.2 946100 157.27 157000 157.98 9238 159.11 5133000 160.13 1613000 161.25 116900 162.12 15810 162.98 136300 164.25 25510 165.12 119400 166.15 104500 167.04 18150 167.75 5667 168.42 88940 169.14 116300 170.01 20410 170.97 301500 172.17 2808000 172.99 1731000 174.32 17510 175.17 351000 177.05 6999000 178.28 62500 178.83 1683 179.36 37290 180.36 33560 181.18 9421 182.05 271900 182.99 19040 183.98 93900 185.08 460000 186.03 80740 186.99 982200 188.06 1911000 189.25 264100 191.05 1740000 192.04 40350 193.05 1269000 194.21 26450 195.23 31680 196.36 45590 197 4558 197.61 20440 198.62 2224 199.12 33600 199.86 25050 201.02 32080 201.73 16940 203.05 2555000 204.17 57320 205.04 250200 206.02 31300 206.96 42000 208.03 63530 209.11 2779 210.21 89350 211.14 5528 211.94 19230 212.55 2950 213.06 73370 213.92 14780 214.76 12660 216.25 15560 218.13 24690 219.08 268900 221.06 4008000 222.34 47210 223.14 8565 224.04 9188 224.89 8309 226.26 4255 227.22 11880 227.82 11890 228.65 7411 229.42 16780 230.14 52740 230.87 64370 232.05 8392000 233.29 23900 234.29 16610 235.9 19600 236.56 1116 237.33 2863 238.04 3309 239.13 25310 241.27 1538 241.99 1681 244.28 4049 245.34 12900 246.2 63570 247.11 67800 248.02 159800 249.03 1020000 250.08 76470 250.92 2860 251.61 4952 252.28 13030 252.86 349 254.34 6052 256.13 33120 258.05 47850 259.18 4603 259.83 12070 261.22 4288 262.67 2127 263.23 1119 263.86 1059 265.86 4094 267.17 3063 269.13 494 269.65 1818 270.9 8420 272.03 14730 274.18 72170 274.75 3503 275.39 10620 276.23 10030 277.65 5873 278.2 2405 279.52 2647 280.33 1020 282.05 7362 283.05 13560 284.11 2514000 286.4 20000 287.06 4292 288.94 13690 290.14 11700 291.97 16830 292.55 1380 294.12 3323 294.99 2914 296.63 1207 300.1 18970 300.83 6507 302.09 1213000 305.75 1383 306.45 7940 308.29 611 308.97 5943 309.79 260 310.38 3661 311.92 1640 315.94 631 317.61 4034 318.2 54700 319.64 4710 320.19 84920 322.5 1638 326.09 11780 327.08 24140 328.1 333600 336 18130 337.9 373 342.26 1047 342.82 3390 344.48 19890 346.07 400500 347.78 2257 348.96 4000 350.82 3176 357.24 719 362.02 22750 364.1 1489000 END IONS BEGIN IONS SPECTRUMID=221 NAME=9(S)-HETE-d8 (LMFA03060122) SMILES=C(CCC/C(/[2H])=C(/[2H])\C=C(/[2H])\[C@@]([2H])(O)C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\CCCCC)(=O)O FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1/i6D,7D,9D,10D,11D,13D,17D,19D ADDUCT=[M-H]- PEPMASS=327.2000 COLLISION_ENERGY=18 RTINSECONDS=9.89 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=182 56.91 1627 58.15 2165 59 94340 59.95 64470 61.01 3529 65.63 3144 66.91 1787 67.84 5583 68.88 19210 69.9 141600 71.03 1300000 72.04 756200 73.23 30740 75.18 2366 77.23 461 81.59 4685 82.99 9008 83.99 10370 84.91 27370 85.92 121200 87.21 6390 88.02 2663 90.93 455 94 1741 94.84 14250 95.96 8522 96.95 20130 98.04 115500 99.1 12170 100.18 14400 106.68 1617 107.68 4392 108.35 28020 110.06 33020 111.21 54630 112.13 16560 112.93 8193 115.02 17630 115.77 842 116.37 8920 117.05 4287 117.86 2201 119.02 9926 120.04 36100 121.06 6655 122.25 9160 122.93 2257 123.69 18010 124.8 5467 125.91 183900 127.08 1852000 128.21 84280 129.22 15110 130.19 7910 133.98 2551 136.02 1825 137.96 16850 139.03 19100 139.88 6105 140.94 60900 142.07 772500 143.26 40210 144.22 22490 145.08 25560 147.02 4221 148.37 4691 149.29 2332 150.79 12770 151.51 6608 152.09 139200 153.14 56570 153.95 19460 155.13 1939000 156.38 32210 158.19 5545 159.82 2778 160.52 1048 162.25 1601 162.99 6152 163.92 13700 164.51 3735 165.21 82010 165.98 75560 167.25 19900 168.04 52880 168.98 4639 169.71 115000 171.06 2160000 172.11 237000 173.26 22770 173.85 2832 175.34 2095 176.45 4371 179.37 4983 180.59 22410 182.16 22770 182.88 91160 184.08 2032000 185.25 6282 186.96 7612 187.86 21030 188.42 1616 188.92 14860 189.74 2992 190.96 13140 191.79 2712 193.81 830 194.73 14540 196.14 23480 197.41 59670 197.92 5067 198.47 11290 199.14 1078 200.02 12170 200.9 9549 202.15 1784 205.12 613 206.23 334 207.06 10230 208.08 28330 208.66 4271 209.3 250500 210.25 177500 211.6 5902 212.77 1508 213.39 2279 214.75 7689 217.87 1765 221.95 7970 223.76 301 224.27 7843 225.26 10300 225.92 2885 226.5 7815 227.25 53420 228.11 138100 229.21 19950 232.99 6662 233.86 2558 235.02 5041 236.1 61930 236.72 9903 237.22 125000 237.83 4782 240.58 9221 241.28 508 242.27 340 246.56 12900 250.01 2540 251.05 4779 251.98 2420 253.46 6613 254 4742 254.69 7100 255.26 18540 260.59 4095 261.69 2853 264.04 260700 265.14 1370000 267.99 2056 268.85 14060 269.47 615 271.14 3763 272.39 1076 278.85 5377 279.39 316 280.04 18520 282.04 8999 283.18 322100 288.13 8123 289.13 7395 289.96 4145 290.53 3017 291.1 18820 291.73 504 299 39440 299.63 8090 307.89 125200 309.04 638200 315.88 2137 324.28 6701 327.14 3756000 END IONS BEGIN IONS SPECTRUMID=840 NAME=9,10,13-TriHODE (LMFA02000483) SMILES=C(CCCCCCC[C@H](O)[C@@H](O)/C=C/[C@@H](O)C/C=C\CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=7.83 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=17 119.0569 42000 134.9667 64000 137.0767 662800 171.0432 4383200 185.112 23200 199.0682 12800 201.0863 1304800 213.0279 281200 242.9326 56400 244.9275 86800 266.9582 69600 273.1438 98800 286.9692 26000 291.1306 153600 306.9085 37200 309.0745 132000 327.1445 450400 END IONS BEGIN IONS SPECTRUMID=222 NAME=8-epi-8-F2t-IsoP (LMFA03110024) SMILES=C(CCC/C=C\C[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1CCCCC)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2000 COLLISION_ENERGY=18 RTINSECONDS=1.85 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=162 54.66 3804 55.31 12980 57 43880 58.5 4121 59.04 80940 60.93 503 66.62 1244 67.14 15620 69.28 15230 71.02 139000 73.15 10460 76.86 658 78.75 453 81.06 27170 82.99 239900 83.9 1562 84.66 8013 87.26 11810 91.2 14150 92.63 9174 93.15 118300 94.65 803 95.15 27570 96.3 3624 97.21 42010 99.35 14400 101.1 3385 104.75 4278 105.44 7085 107.04 154100 107.85 16940 109.07 569500 109.99 26870 111.1 3364000 113.14 517900 115.15 31220 117.14 5100 119.04 33840 121.15 120400 122.91 55730 123.59 2829 125.08 244800 127.1 13350000 129.25 12130 131.88 1394 133.05 117400 135.14 829100 136.4 21820 137.11 270000 139.1 262000 141.24 23490 145.86 5440 147.09 7580 147.88 2151 149 37620 150.05 11540 151.06 198800 151.79 20300 153.11 883800 155.06 13460000 158.87 34930 161.12 4776000 163.11 2655000 164.15 7818 165.05 390700 167.13 109300 167.95 8111 168.99 176800 171.05 809300 171.94 18760 172.51 963 173.19 11240 175.11 28320 175.87 14330 177.03 258600 177.82 27590 179.09 3030000 181.06 6853000 185.35 18650 186.99 34760 187.69 23270 188.39 14790 189.13 325800 190.25 5630 191.1 108200 192.09 5844 193.05 64400 193.94 1103 195.01 906500 196.87 17010 197.58 5924 199.1 524 200.09 25190 201.22 282300 202.1 7113 202.82 2770 203.43 2412 207.08 885000 208.42 38790 213.12 12630 214.09 4705 215.85 4093 217.21 286400 219.18 304200 220.26 2031 221.11 789 223.25 61260 227.12 51480 228.42 539 229.28 104600 230.77 888 232.19 6771 235.13 53830 237.17 17370 238.36 6103 239.27 11590 240.68 5561 241.22 3187 241.72 5396 242.97 15240 243.48 554 244.49 11690 245.19 52770 247.11 625200 248.58 16490 253.03 2981 255.14 3496000 256.19 949 257.17 19110 258.95 7295 261.01 139900 261.72 11490 263.13 2346000 265.12 62790 271.37 37290 273.08 2955000 274.92 55130 275.53 21380 276.11 2743 277.08 4063 278.53 1590 279.26 23420 281.1 175800 281.63 10890 289.07 666400 291.07 5408000 297.48 6609 299.1 4607000 301.25 8415 305.02 20830 306.69 9816 307.29 36420 309.07 9526000 313.38 2011 314.9 38370 315.52 5767 317.08 6798000 321.04 3466 324.51 5367 335.09 14380000 351.27 2594 353.09 70590000 END IONS BEGIN IONS SPECTRUMID=223 NAME=9-OxoODE (LMFA02000251) SMILES=C(=C/C=C/CCCCC)\C(=O)CCCCCCCC(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+ ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=26 RTINSECONDS=8.83 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=90 52.52 1318 56.74 111000 57.96 10670 66.57 2475 68.96 18350 70.38 1648 71.01 8150 72.69 1294 73.6 799 75.05 495 77.33 457 79.63 14150 80.88 17440 82.22 4176 82.85 39170 92.83 29620 95.09 53450 96.88 290300 98.78 8858 101.09 5821 104.48 567 106.04 21280 107.13 3357 111.15 14570 112.56 1627 113.12 37410 120.23 4877 120.97 57400 122.94 228500 123.45 6251 125.02 707600 126.93 18470 133.04 287 134.17 5885 137.14 2332 138.79 27140 139.39 7410 141.04 238300 148.03 9030 148.97 298300 150.16 767 151 47850 153.09 5814 155.41 876 162.93 3753 166.69 23700 167.28 28530 168.72 21440 169.3 9457 171.21 4157 175.76 1132 177.82 279 180.49 2819 181.27 3925 183.1 524 184.97 1495000 187.16 1515 188.6 243 196.98 487500 202.57 3305 204.66 7691 207.08 4027 208.58 8307 209.2 1161 210.79 8665 211.44 3044 214.33 2628 219.38 1150 222.77 3322 225.1 13860 226.38 2200 228.3 3847 229.28 1377 232.83 10460 233.41 3435 235.47 1820 242.88 2650 246 1935 247.37 8006 249.1 15200 251.13 4183 256.74 1768 257.33 3239 263.73 451 264.6 1656 273.1 3331 274.89 37690 275.45 4861 276.28 3606 293.05 1239000 END IONS BEGIN IONS SPECTRUMID=225 NAME=10,13-Dihydroxystearic acid (LMFA02000413) SMILES=C(CCCCCCCCC(O)CCC(O)CCCCC)(=O)O FORMULA=C18H36O4 INCHI=InChI=1S/C18H36O4/c1-2-3-8-11-16(19)14-15-17(20)12-9-6-4-5-7-10-13-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22) ADDUCT=[M-H]- PEPMASS=315.2000 COLLISION_ENERGY=26 RTINSECONDS=5.58 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=118 54.44 178 55.19 848 55.7 701 56.79 56060 70.87 67050 78.58 3636 79.99 405 82.19 1333 83.71 4520 84.68 2191 85.39 257 93.15 1170 96.81 41450 98.89 503900 101.31 437 105.13 268 111.05 12740 112.81 35870 113.35 5359 114.5 3877 115.24 8035 116.32 2986 120.58 873 121.13 7431 124.95 17890 127.01 532900 129.41 939 132.48 283 133.03 2907 135.16 1233 136.66 11850 138.47 178 138.98 91670 141.03 470600 142.39 3294 145.21 914 152.51 672 154.1 10390 155.01 21300 156.39 8133 156.99 29590 158.38 808 161.96 1284 163.28 3735 165.43 1388 166.41 2838 166.99 32540 167.51 759 168.99 437700 169.52 6323 174.49 972 176.48 2976 177.22 2499 177.76 615 178.93 34960 179.53 5294 180.24 517 181.38 1615 181.97 1905 183.05 26 184.95 1684000 187.41 788 188.89 7830 191.74 1715 195.88 1443 196.98 900600 197.85 3539 200.37 1416 201.2 3104 202.46 2366 203.09 359 209.91 798 210.84 7683 213.45 331 215.08 121500 215.66 2350 218.85 764 219.99 1032 220.58 1097 221.1 350 222.47 176 223.13 8127 224.17 1961 224.76 272 232.9 1527 236.97 2998 239.32 9074 242.88 49270 243.43 1145 247.26 3752 249.27 20630 250.44 178 251 66230 251.65 5893 254.34 2054 257.02 341 258.89 9294 260.75 4649 261.47 239 264.58 873 268.64 5201 269.16 51200 272.38 508 275.38 627 276.99 14230 279.02 303300 279.75 2243 282.66 834 283.37 1607 284.95 1334 292.92 78760 294.99 293700 295.51 6824 296.99 2497000 302.83 626 310.92 33840 313.01 2304000 315.02 12330000 END IONS BEGIN IONS SPECTRUMID=226 NAME=9-(5-pentylfuran-2-yl)-nonanoic acid (LMFA01150042) SMILES=C(CC)CCC1=CC=C(CCCCCCCCC(=O)O)O1 FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-8-11-16-14-15-17(21-16)12-9-6-4-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20) ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=26 RTINSECONDS=11.6 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=98 53.94 400 56.32 1586 56.85 17610 58.93 15040 65.02 448 67.04 650 68.49 239 70.94 11130 72.91 3105 81.02 2950 82.91 2950 84.72 10580 87.32 1912 90.65 3202 92.5 4207 93.08 1163 94.83 17620 98.47 1153 99.04 9033 100.79 349 106.7 8845 111.54 1821 112.93 185000 113.46 6235 114.78 1510 115.31 232 117.37 1126 122.66 4447 125.22 5456 126.38 1405 128.8 3880 129.39 1278 134.58 6833 135.18 13120 137.28 1327 139.06 77070 140.64 5635 141.22 4278 143 2292 146.88 5233 149.44 1474 150.44 4125 151.04 5653 153.4 3861 154.79 14000 155.43 5019 156.76 10150 157.55 1350 158.9 7337 163.45 4211 165.48 1287 168.48 1467 170.76 4207 172.68 472 173.76 175 174.38 1417 175.09 8814 177.13 61260 178.11 1474 178.9 36120 181.15 1147 183.33 3796 185.27 5097 185.82 1949 188.57 3019 191.01 3353 193.34 1934 194.5 1062 195.1 27320 196.78 1302 198.96 138000 199.5 3361 200.18 490 205.07 12320 206.78 3372 210.6 7013 213.3 2734 214.81 1135 216.9 2151 217.62 3970 218.33 7184 221.51 17790 222.66 705 223.16 3968 225.04 5166 226.64 1280 229.28 3180 231.52 4836 237.05 4641 248.99 40380 249.51 5197 257 1124 259.35 1200 262.93 2666 266.69 3738 272.44 3472 274.85 11300 293 3796000 END IONS BEGIN IONS SPECTRUMID=227 NAME=Rosilic acid (LMFA02000128) SMILES=C(CCCCCCC(O)CCCCCCCC)CC(=O)O FORMULA=C18H36O3 INCHI=InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) ADDUCT=[M-H]- PEPMASS=299.2000 COLLISION_ENERGY=18 RTINSECONDS=10.02 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=67 54.88 1363 57.15 732 62.47 6705 70.61 1107 78.92 931 81.88 445 85.1 2973 106.99 3010 111.92 567 118.41 320 134.75 2713 136.61 1682 138.99 98320 141.02 1580000 144.58 957 148.65 3553 155.03 94050 157.96 505 158.56 1396 161.34 2007 162.89 1995 163.41 384 167.48 3935 168.7 5794 171.4 7006 172.01 686 173.31 3465 174.83 21070 176.42 2539 182.66 14240 183.27 7252 184.09 3775 184.99 33200 185.84 6395 186.76 7542 187.43 756 188.79 2645 190.36 647 198.87 19750 206.59 1766 207.15 3690 208.67 2141 209.34 1991 210.41 2640 213.23 1545 225.26 3197 226.87 1669 230.73 9796 233.06 4747 234.49 1506 235.14 2145 239.76 1091 241.25 1699 249.25 653 250.92 19350 253.04 1707000 260.81 5796 262.85 2692 267.34 3079 270.82 1784 277.01 5833 278.42 2233 281 2993000 282.9 5507 295.39 1456 297 1664000 299.04 149200000 END IONS BEGIN IONS SPECTRUMID=228 NAME=10-HOPE (LMFA02000465) SMILES=C(C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C18H26O3 INCHI=InChI=1S/C18H26O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,6,8-13,15,17,19H,2,5,7,14,16H2,1H3,(H,20,21)/b4-3-,9-6-,11-8-,13-10-,15-12+ ADDUCT=[M-H]- PEPMASS=289.2000 COLLISION_ENERGY=12 RTINSECONDS=6.28 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=106 55.12 624 56.36 2003 56.96 12720 66.91 69280 69.05 7218 70.82 4257 71.41 1525 72.97 874 75.07 239 78.97 3233 80.88 174500 81.92 2282 84.46 1429 85.05 1375 90.73 5614 92.81 10990 94.24 453 94.83 22490 95.45 2947 96.66 1267 98.88 4302 104.82 8897 105.68 5950 106.92 2545000 108.96 511600 111.17 1425 112.96 2487 117.28 105 118.95 122900 120.13 5016 121.04 79020 123.25 3221 126.63 1430 130.53 812 131.16 8828 132.49 1855 133.05 32810 133.77 2170 134.98 1115000 136.04 12920 136.96 235800 137.48 1078 139.09 1876 140.72 410 142.21 199 144.67 1361 145.2 10410 146.56 814 148.77 8474 149.34 348 150.4 1427 150.98 168000 151.94 670 152.82 9639 153.49 1166 156.94 17660 158.45 2168 159.01 106700 160.57 3503 161.25 12800 162.99 172300 164.61 274 168.88 2249 170.45 149 170.95 4972 173.22 2041 174.96 42770 175.76 1769 176.54 13850 177.06 114300 178.94 14330 179.99 32130 183.01 4945 188.96 218400 190.09 3752 191.08 3159 194.63 492 196.7 5663 197.34 1276 198.83 3120 200.84 10550 201.43 1488 202.93 6507 206.45 512 210.5 2445 211.34 451 215.78 2508 217.45 2108 218.83 3019 222.62 1017 223.15 3082 225.45 3040 226.53 836 227.07 250100 227.64 2709 240.94 6358 242.71 2281 243.32 2922 245 288700 246.44 779 251.38 918 257.08 1006 268.33 1079 271.53 361 281.22 896 288.94 376800 END IONS BEGIN IONS SPECTRUMID=229 NAME=10-HOTE (LMFA02000466) SMILES=C(CCCC/C=C\C=C\C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C18H28O3 INCHI=InChI=1S/C18H28O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,6,8-9,11-12,15,17,19H,2,5,7,10,13-14,16H2,1H3,(H,20,21)/b4-3-,9-6-,11-8-,15-12+ ADDUCT=[M-H]- PEPMASS=291.2000 COLLISION_ENERGY=18 RTINSECONDS=6.6 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=154 54.89 12660 56.83 76160 58.86 742000 62.92 2053 64.9 5333 66.77 74840 68.81 229200 70.36 7130 70.86 373200 73.26 428 74.74 1262 76.89 1257 79.15 6422 79.85 8434 80.85 194000 81.99 72400 82.89 217000 84.52 17180 87.24 2515 90.38 9324 90.96 164700 92.92 131800 93.79 5018 94.92 262500 96.85 53460 97.37 3968 98.8 3197 100.67 1455 102.7 2599 103.52 3201 104.86 32630 105.89 15730 106.77 86400 107.44 16010 109 747700 110.67 30170 111.27 9214 112.84 10490 113.52 3966 114.2 6672 115.02 21620 116.81 70290 117.35 8295 118.88 216200 120.95 219100 121.5 8261 123 62150 123.51 3584 124.93 6927 126.81 41910 127.35 5015 128.03 3881 129.18 1824 130.87 2046 132.45 5163 132.96 81620 134.94 635900 137.01 3012000 138.37 2364 139 105800 140.6 12910 144.01 364 144.58 3968 145.13 13160 147.06 105400 149.02 115100 151.01 201800 152.98 8519000 154.2 23420 155.18 13620 155.71 869 156.85 1403 157.45 2798 158.41 1681 158.97 34520 160.97 93410 161.53 8228 162.92 1644000 168.83 2479 170.43 1450 171.16 21680 172.05 492 172.84 2142 173.34 2389 175 780300 176.03 1864 176.78 46860 177.42 6218 178.08 3724 178.83 61410 179.41 11300 180.93 5404000 182.31 110300 183.19 38790 184.84 9478 185.44 1174 188.46 2213 188.97 30350 189.75 2760 190.97 34620 191.6 4357 192.91 37580 194.89 56150 195.64 3511 196.95 264900 198.93 3155 200.19 1597 200.97 142100 201.49 11310 202.53 2182 203.05 23850 203.96 2665 205.31 4767 206.37 5279 208.96 118000 212.85 5290 213.69 2847 215.85 1273 216.99 24810 218.15 8725 218.99 45140 219.58 1759 220.89 13590 224.75 1558 225.93 549 229.07 1760000 230.02 804 230.98 11960 235.07 31170 236.93 22740 237.45 4090 240 4494 241.19 1239 242.05 1562 242.82 12500 243.44 5139 245.02 24200 247.04 389500 248.51 1516 250.42 1568 252.63 2908 253.37 3014 254.5 940 255.03 106700 256.87 6956 260.75 7772 262.44 1669 263.01 30130 272.97 1171000 275.36 316 278.48 3066 286.38 3328 288.8 8117 290.98 4390000 END IONS BEGIN IONS SPECTRUMID=236 NAME=11,12,13-TriHOME (LMFA02000165) SMILES=C(/C(O)C(O)C(O)CCCCC)=C\CCCCCCCC(=O)O FORMULA=C18H34O5 INCHI=InChI=1S/C18H34O5/c1-2-3-9-12-15(19)18(23)16(20)13-10-7-5-4-6-8-11-14-17(21)22/h10,13,15-16,18-20,23H,2-9,11-12,14H2,1H3,(H,21,22)/b13-10+ ADDUCT=[M-H]- PEPMASS=329.2000 COLLISION_ENERGY=18 RTINSECONDS=3.6 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=91 56.75 4367 58.77 306700 62.3 1141 70.63 9072 80.92 1932 82.86 28520 85.23 3988 92.61 5069 94.76 13060 96.83 63350 98.94 593400 100.8 17200 104.92 4658 112.86 102000 115 42680 116.4 11460 121.41 1862 122.61 9019 123.28 3520 126.97 151500 128.93 1574000 134.6 4674 135.14 1431 138.54 3167 139.22 14400 140.87 90460 142.98 2394 147.09 4016 149.14 140400 151.3 24350 153.04 78940 154.99 136500 163.07 88790 165.12 25100 166.94 168200 169 2936000 171.1 8609 172.44 16530 174.8 716 175.5 9030 176.93 45670 178.61 8720 179.14 12190 180.99 2031000 183.15 531500 185.33 2550 188.59 8665 190.61 9051 193 1057000 196.97 961600 199 7837000 200.53 15600 206.67 9988 211 5161000 214.83 5769 215.74 1480 216.74 9390 222.04 1433 224.4 1914 226.96 683900 229.1 590700 230.95 110900 233.14 3513 239.15 8098 240.93 3716 242.51 18100 243.2 4099 244.54 1517 247.36 3434 248.95 33170 253.4 3335 257.42 3015 259.08 1351 260.74 4178 264.94 69750 266.57 8845 267.33 4853 270.69 7029 272.84 3383 275.04 634500 283.01 7096 290.67 25440 291.21 47470 292.99 1925000 297.16 4516 298.72 8299 300.85 756 309 167500 311.01 3332000 327.32 1271 329 56800000 END IONS BEGIN IONS SPECTRUMID=230 NAME=10-HOTrE (LMFA02000467) SMILES=C(CCCCCC/C=C/C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,8,11-12,15,17,19H,2,5-7,9-10,13-14,16H2,1H3,(H,20,21)/b4-3-,11-8-,15-12+ ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=18 RTINSECONDS=6.99 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=112 54.98 1840 56.73 42560 57.34 2188 58.89 91000 66.99 2327 68.95 15390 70.73 25100 76.71 651 79.97 9308 80.95 10210 82 2709 82.95 61860 84.46 2205 87.03 4706 92.78 7493 93.84 629 94.64 15140 95.29 1339 96.48 1790 97.03 35910 98.98 8905 105.32 2354 106.83 18710 107.89 4164 108.98 781100 110.46 2429 110.96 20710 112.55 2266 113.39 10100 116.36 1992 118.68 7370 119.3 3269 119.94 2412 120.96 36950 123.09 15850 124.47 256 125 13720 126.92 34680 127.44 4594 132.98 790 134.96 31070 136.96 338500 139.01 953700 140.22 5107 142.97 2328 146.65 1449 147.38 5356 148.77 14770 153.03 253600 154.97 3417000 156.88 12450 162.9 23810 163.41 2337 164.06 1658 164.89 206400 166.98 23170 168.64 6763 173.85 273 175.06 8116 176.61 32980 177.15 244400 179.48 372 180.51 1329 181.09 18110 182.93 28230000 188.99 43650 190.51 10340 191.06 55280 191.96 84950 195.33 1882 196.89 44840 198.94 228700 199.64 8430 200.33 1024 202.92 16430 203.5 2622 205.22 9131 208.07 1728 209.26 10800 210.9 72460 214.3 391 216.6 1454 217.93 6343 218.68 2682 222.8 8458 223.35 11910 224.85 7079 226.57 1503 228.37 7353 231.06 482800 233.84 1712 234.56 5757 235.26 8631 237.04 32460 238.98 8872 241.76 2401 242.52 747 244.89 5457 249.06 14630 250.23 3905 255.04 10680 256.98 82170 258.84 2447 260.25 2224 260.87 287 263.4 2827 264.91 61140 270.42 966 272.45 8891 275 3331000 290.98 115800 293 13360000 END IONS BEGIN IONS SPECTRUMID=231 NAME=10-keto stearic acid (LMFA02000246) SMILES=C(CCCCC(=O)CCCCCCCC)CCCC(=O)O FORMULA=C18H34O3 INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21) ADDUCT=[M-H]- PEPMASS=297.2000 COLLISION_ENERGY=26 RTINSECONDS=10.41 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=84 53.05 490 54.63 4792 56.38 7903 56.9 270800 59.19 655 62.03 2026 68.92 30780 70.96 65590 79.64 9470 80.24 168 80.78 9617 82.35 2009 82.9 21460 84.83 3612 95.79 419 97.71 1432 102.92 908 105.03 4484 108.93 5678 109.72 556 110.93 109700 113.52 202 118.57 1983 119.91 2582 123.15 608 125.19 2171 126.9 36230 127.55 1063 128.41 2550 130.88 440 137.03 76580 139.01 1715000 140.95 33380 144.65 2680 147.16 333 148.01 1404 152.11 1301 155.04 1644000 158.7 826 165 3272 166.03 3571 167 441400 168.65 6221 169.2 42790 171.12 5489 172.61 8661 176.44 482 180.77 2077 185.3 2330 186.89 523 192.64 9397 200.6 678 204.35 1013 205.13 2940 206.75 2865 214.74 10040 215.24 3034 217.4 4323 218.98 1186 223.08 13990 225.1 85080 225.85 7217 226.59 2589 227.2 425 229.05 3881 235.44 1341 238.39 609 242.38 2139 246.1 1103 249.39 1801 251.03 215900 253.12 1462000 260.97 4939 261.94 2406 264.86 2154 269.25 425 270.21 227 276.91 3891 278.92 12670 279.66 6809 283.13 1287 294.53 270 295.05 203 297.01 14060000 END IONS BEGIN IONS SPECTRUMID=232 NAME=11(E),15(Z)-10-HODE (LMFA02000430) SMILES=C(CCCCCCCCC(O)/C=C/CC/C=C\CC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,11,14,17,19H,2,5-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,14-11+ ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=18 RTINSECONDS=7.63 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=101 58.6 7762 62.82 1266 66.7 508 68.98 14640 75.07 1310 79.71 123 80.29 6413 80.93 268 83.02 6760 84.47 1544 90.37 484 92.84 2711 95.19 594 98.58 3954 102.83 122 106.56 2069 107.16 830 107.67 1524 108.88 73360 110.69 5008 118.59 4870 120.71 478 122.95 4195 125.01 1366 128.99 4163 129.51 711 133.2 337 133.72 78 136.96 7610 138.22 1695 138.92 10630 139.5 1396 141.05 58040 148.78 2934 149.36 595 153.1 5731 154.34 1356 155.01 21560 155.78 5567 156.48 2079 157.04 1035 160.8 2035 163.34 5531 164.89 7799 165.41 1710 169.04 17190 171.41 818 174.75 600 175.33 1726 176.79 2061 178.94 5338 180.82 1585 182.35 1203 184.97 2642000 187.38 485 188.89 5472 189.44 1136 191.6 817 192.33 286 193.65 1019 195.53 778 196.72 311 197.42 504 198.54 1372 201.13 1523 201.82 703 203.26 7943 205.55 356 206.28 703 209.05 11670 214.78 8813 216.03 759 219.01 4267 221.23 588 222.54 2736 224.82 1658 232.18 1258 233.06 19240 234.19 2009 235.4 1181 236.02 1569 241.37 249 246.31 601 246.92 7040 248.81 10470 249.53 1048 251.01 6500 251.7 731 252.72 3626 258.55 1264 259.09 51810 261.26 1645 264.88 976 277.02 1958000 282.64 857 290.15 336 291.25 283 292.35 3023 292.98 96370 293.48 5125 295.01 8442000 END IONS BEGIN IONS SPECTRUMID=234 NAME=10-hydroxy-11E-octadecenoic acid (LMFA01050560) SMILES=C(/CCCCCC)=C\C(O)CCCCCCCCC(=O)O FORMULA=C18H34O3 INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h11,14,17,19H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+ ADDUCT=[M-H]- PEPMASS=297.2000 COLLISION_ENERGY=18 RTINSECONDS=8.84 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=77 56.67 17720 58.28 6776 59.01 5618 68.78 7401 70.8 10450 77.07 538 81.07 3425 83.03 14740 96.94 10260 99.06 10980 100.52 288 104.47 4012 105.84 175 108.74 3997 110.89 29700 118.47 2471 119.13 554 124.34 2067 124.85 12890 125.37 77 127 7738 134.75 12620 135.42 1651 136.91 1104 139.07 318400 141.04 730900 151.37 2304 155.05 45670 157.08 22770 158.79 2818 161.19 2381 163.41 478 164.91 30120 165.44 3234 166.97 142300 167.84 2228 168.97 5085 169.83 5571 172.54 1432 174.59 12980 176.63 2413 178.71 3567 181.24 2989 182.64 2209 184.95 10110000 186.99 4050 188.37 910 194.04 2734 194.67 5102 195.2 7847 203.73 343 204.91 2366 206.98 1177 210.22 1105 212.66 1906 216.46 2914 221.29 10770 230.88 4305 233.37 2990 239.5 1011 240.16 766 242.82 26220 243.54 12400 245.18 1187 249.35 1006 250.99 236500 251.49 10780 253.21 76950 256.97 16390 258.77 1562 259.33 3994 260.99 467900 279.02 13260000 281.87 3275 283.5 4911 295.04 978000 297.03 82450000 END IONS BEGIN IONS SPECTRUMID=235 NAME=10-oxo-11E-octadecenoic acid (LMFA01060223) SMILES=C(/CCCCCC)=C\C(=O)CCCCCCCCC(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h11,14H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+ ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=26 RTINSECONDS=9.33 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=102 55.05 331 56.37 5121 56.95 191700 59.02 4645 64.43 3606 66.81 329 68.99 57 70.48 236 71.02 10410 79.94 53190 81.01 8496 82.89 22510 84.5 2952 85.3 649 86.42 2040 87.3 2821 91.04 4286 92.74 5150 94.68 18260 98.87 14990 100.55 4285 101.26 183 107.12 1621 108.47 3119 108.98 7508 109.57 1322 110.99 190700 113.2 354 116.74 1985 117.31 4122 122.48 5694 124.92 10400 126.28 1873 126.85 27820 134.37 2828 136.96 764100 139.04 1594000 140.89 5543 146.03 1751 146.94 13930 152.48 4884 153.02 123100 155.04 503500 156.6 3757 160.42 266 160.95 3990 163.2 6723 165 714100 166.46 10900 167.07 9259 167.6 3145 168.86 3000 172.73 1949 173.25 3781 173.83 2463 175.26 823 178.15 1433 178.77 18610 180.77 10610 181.43 7497 188.89 1175 191.3 7860 193.15 2087 194.49 1095 195.13 20690 195.85 2449 196.5 2014 197.52 8268 199 155000 202.95 1536 204.67 4028 207.9 1893 208.83 7123 210.57 3165 213.33 6752 217.89 3423 221.16 4634 225.09 5961 228.98 4064 231.52 223 232.72 1219 233.48 4984 234.92 1614 235.49 8176 239.14 1411 241.33 262 246.86 1350 248.47 3721 249.01 19400 251.03 361000 252.63 6708 253.36 19750 257.48 1031 259.11 19000 262.98 362 265.08 2503 266.67 5946 267.26 1658 277 135200 277.55 2886 293.04 8288 295.02 8435000 END IONS BEGIN IONS SPECTRUMID=238 NAME=11-OH-9(10)-EpOME (LMFA02000407) SMILES=C(CCCCCCCC1OC1C(O)/C=C\CCCCC)(=O)O FORMULA=C18H32O4 INCHI=InChI=1S/C18H32O4/c1-2-3-4-6-9-12-15(19)18-16(22-18)13-10-7-5-8-11-14-17(20)21/h9,12,15-16,18-19H,2-8,10-11,13-14H2,1H3,(H,20,21)/b12-9- ADDUCT=[M-H]- PEPMASS=311.2000 COLLISION_ENERGY=18 RTINSECONDS=6.08 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=136 54.65 910 55.19 3234 56.86 122400 58.05 16790 58.96 24350 61.21 183 66.82 4085 68.72 9017 70.34 1736 70.86 25870 72.74 9848 73.27 823 77.29 1445 78.84 695 79.76 17370 80.72 13430 81.49 5821 82.29 17360 82.96 81160 83.85 3426 84.64 26150 85.27 1138 86.56 6755 88.71 2715 91.08 2245 92.74 5150 93.31 2286 94.39 3821 94.92 2902 97.03 72940 98.71 10760 99.37 2764 101.37 1331 102.57 319 104.73 4048 105.3 2798 106.96 5877 107.91 1063 108.77 34460 109.42 905 110.98 20180 112.94 25010 115.04 6443 118.91 212 121.02 500500 122.02 3818 122.97 108200 125.03 507500 127.03 1092000 130.55 1552 131.18 282 135.03 4297 137 233000 139.03 4399000 140.97 211500 142.98 8733 145.32 2795 146.66 6814 147.29 11320 148.9 69330 150.97 359000 153.02 288400 154.99 1317000 156.26 7262 156.94 64960 157.5 375 161.08 2536 164.97 407600 166.92 427300 167.95 442 169.01 81970 169.58 9521 170.94 26370000 173.06 14560 174.51 1148 176.99 265300 179.04 19700 180.76 29120 181.34 8253 182.95 2218000 185 6184000 186.66 6884 187.22 3126 187.74 199 189.38 3443 192.05 656 192.85 532 193.49 2757 194.86 43220 195.39 2322 196.01 4194 196.89 59650 197.45 2417 198.9 66650 199.54 30230 200.97 3967000 203.05 8226 205.13 21490 208.04 3513 209.29 268 210.99 26090 211.96 588 213.02 208500 213.97 17210 216.62 900 217.24 3889 219.07 3365 225.24 5411 225.98 955 231.1 268600 235.02 8909 237.16 12960 238.43 817 239.02 7853 247.04 55390 248.99 278600 249.49 7855 251.94 3045 253.22 5942 256.4 6927 257.15 39960 260.24 2809 265.05 371100 266.78 5172 272.35 1668 272.89 14370 274.98 2527000 279.57 1777 281.13 17410 282.56 1602 283.11 17180 293 8829000 301.11 3914 308.97 30420 309.49 943 311 6991000 END IONS BEGIN IONS SPECTRUMID=239 NAME=alpha-12(13)-EpODE (LMFA02000040) SMILES=C(CCCCCCC/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8- ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=18 RTINSECONDS=8.41 (cis) CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=141 54.62 899 55.5 6313 56.83 69290 57.61 29230 58.84 90240 60.53 1797 64.69 1312 66.84 13210 68.38 6237 68.92 81040 70.8 66250 71.69 1512 78.9 2829 79.97 12070 80.93 52910 82.12 5301 82.94 43680 84.95 41490 90.84 24140 92.99 30820 94.13 1935 94.85 83920 96.34 1945 96.9 81190 98.95 22200 100.1 828 104.84 1404 106.1 1909 106.95 30420 107.76 2277 108.94 686700 110 2184 111.01 209100 112.94 187500 114.27 6778 117.12 2650 118.49 2125 119.2 3184 122.61 8270 123.17 46010 124.53 8322 125.1 35320 127.03 221000 127.96 4525 131.11 4952 132.97 9164 133.52 623 134.28 1017 134.88 19340 136.12 961 136.87 6138 139.01 42060 139.56 222 141 49040 142.08 3516 144.48 2655 144.99 10640 146.81 14310 147.63 1663 148.47 8626 149.02 35790 149.91 1945 151.25 11040 152.15 3827 154.45 7739 155.14 19440 157.09 5366 158.96 20670 161.07 3697 162.4 490 162.98 21000 165.01 164300 166.93 262200 167.54 6094 169.01 58230 172.03 966 173.53 1588 174.24 443 176.98 332300 178.96 693200 180.83 65110 181.64 270100 182.98 11710000 186.54 148 187.07 9844 188.28 323 191.14 84890 193.67 9369 195.04 3681000 196.15 366700 197.31 26630 199.35 2460 200.51 694 202.5 194 203.04 21850 203.95 903 205 955100 206.48 6232 207.12 10510 207.78 315 208.46 7026 209.19 5519 209.85 505 211.02 2028000 213.36 743 214.97 3600 215.49 940 216.41 4364 218.46 1892 219.21 2934 223.03 2543000 224.2 136600 225.1 25160 228.37 1645 231.08 359200 233.28 4955 236.89 122100 237.46 11480 239.01 24900 239.52 472 241.94 2156 245.12 9224 246.91 57100 247.55 2518 249.06 229400 251.03 21790 252.46 3111 254.65 278 257.09 57090 259.02 6987 262.39 1873 263.06 18410 265.03 1076000 272.34 713 272.94 39620 273.56 2084 274.98 2396000 279.03 2643 285.69 2382 290.91 56580 292.99 10250000 END IONS BEGIN IONS SPECTRUMID=240 NAME=12(13)-EpOME (LMFA02000038) SMILES=C(CCCCCCC/C=C\CC1OC1CCCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8- ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=18 RTINSECONDS=9.31 (cis) CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=117 51.02 236 53.29 2338 56.29 1757 56.83 138700 57.65 3228 58.83 304200 66.87 5436 70.82 57560 72.93 7749 74.95 1952 80.71 22330 81.32 2793 82.92 144200 83.78 1614 84.85 37670 89.31 513 94.74 20010 95.26 3567 96.9 270000 98.92 231900 100.3 703 102.69 2098 105.91 10330 106.91 6162 107.71 3710 108.91 44180 110.86 105900 112.96 1420000 114.37 377 115.02 19240 120.13 2002 120.7 8076 121.33 1661 122.88 48620 124.97 43080 126.28 925 128.08 1592 128.59 4951 129.17 126100 132.45 2065 134.23 569 136.91 3095 138.83 9197 139.59 10860 140.93 5874 141.45 2632 142.72 8079 145.72 3080 147.63 2802 148.15 764 148.81 17980 150.93 16990 151.49 5491 152.42 5247 154.76 9237 155.3 2604 156.78 5415 160.69 6121 162.88 57220 164.93 64900 166.99 26810 167.6 540 168.97 175000 170.32 925 174.12 4761 174.8 23650 176.99 638200 178.99 1226000 181.01 484600 182.97 2239000 185.26 887 190.73 19600 192.72 5163 194.99 11460000 196.99 53110 200.75 533 202.58 1220 203.23 13770 205.04 84180 205.9 2737 206.83 11030 209.21 2030 211.44 9906 214.67 2936 218.77 12000 221.05 4880 222.39 6509 224.12 9074 225.37 491 230.56 15830 231.41 9323 232.99 321400 234.48 5264 236.61 1148 238.59 4790 239.36 1075 241.18 16470 242.98 2271 244.67 458 246.57 4388 247.25 1217 248.64 9058 249.2 41300 251.14 330600 251.92 5463 253.2 4939 256.97 17560 259.06 191800 259.64 933 260.85 1361 264.84 2606 267.13 89070 274.96 151900 277.01 11440000 284.55 1057 293 284800 295 23350000 END IONS BEGIN IONS SPECTRUMID=241 NAME=12(Z),15(Z)-10-HODE (LMFA02000432) SMILES=C(CCCCCCCCC(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,8,11,17,19H,2,5-7,9-10,12-16H2,1H3,(H,20,21)/b4-3-,11-8- ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=18 RTINSECONDS=7.6 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=73 68.93 4925 70.4 1296 71.17 1931 73.06 1699 75.09 990 80.99 1925 82.82 1736 84.62 1091 86.42 1227 95.32 1044 101.26 2289 103.05 3419 107.23 199 108.4 460 108.96 215400 110.61 3223 111.18 3376 117.01 1580 119.21 606 122.65 683 124.74 479 129.19 4520 134.6 1453 135.99 541 136.69 4724 137.42 1419 138.99 19090 144.89 573 146.59 1746 148.58 841 152.83 4739 155.26 2438 156.75 506 157.42 824 160.53 3232 162.45 8246 165.16 3198 166.14 3919 167.29 2329 168.3 882 169.04 9786 171.38 2263 176.84 5917 177.86 2294 180.85 7544 183.18 2030 184.96 6258000 186.43 190 191.2 7474 196.03 4268 200.64 1956 203.17 969 204.88 3193 208.33 3778 210.43 3775 219.32 590 221.75 867 227.31 16 232.73 5334 233.33 17160 238.37 1175 239.25 681 246.59 4323 251.31 1078 252.72 1284 256.9 5849 258.95 11840 265.65 771 266.6 9303 277 1689000 292.53 332 293.1 29830 295 2906000 END IONS BEGIN IONS SPECTRUMID=242 NAME=12(Z),15(Z)-10-oxo-ODE (LMFA02000433) SMILES=C(CCCCCCCCC(=O)C/C=C\C/C=C\CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,8,11H,2,5-7,9-10,12-16H2,1H3,(H,20,21)/b4-3-,11-8- ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=26 RTINSECONDS=8.05 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=75 53.83 1219 56.93 96440 57.85 1140 58.9 2738 65.02 574 67.04 2859 68.66 7196 70.41 1177 79.65 6603 80.3 879 81.71 8165 82.55 7820 92.39 473 96.6 8477 99.27 509 102.13 8331 105.77 6767 106.36 8965 107.02 24890 109.16 24530 110.98 87150 119.96 1663 121.14 2778 123.27 3294 127.05 15890 129.05 1172 133.08 3532 134.9 67960 136.37 6255 137.04 34130 139.04 396100 140.43 954 141.1 56730 142.89 6745 145.39 1696 147.49 298 150.9 16850 153.1 3552 154.97 138700 155.56 11040 156.5 1570 162.84 7469 164.59 11810 165.25 7211 173.04 8370 174.02 737 179.37 876 181.1 33510 183.04 5430 184.83 7265 185.38 1489 190.88 7284 194.57 2037 195.41 975 197.33 2245 199.01 914000 200.51 2599 208.53 7148 210.97 287600 218.86 18420 220.7 23740 222.96 18770 224.54 6607 230.69 14310 231.45 1283 239.12 7019 245.06 1113 247.37 7544 248.94 24870 250.66 2424 251.32 8861 256.92 1912 274.68 35610 275.28 14550 293 728100 END IONS BEGIN IONS SPECTRUMID=245 NAME=alpha-12,13-DiHODE (LMFA02000046) SMILES=C(CCCCCCC/C=C\CC(O)C(O)C/C=C\CC)(=O)O FORMULA=C18H32O4 INCHI=InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16-17,19-20H,2,4-7,9,12-15H2,1H3,(H,21,22)/b10-3-,11-8- ADDUCT=[M-H]- PEPMASS=311.2000 COLLISION_ENERGY=18 RTINSECONDS=4.95 (erythro) CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=105 56.66 4160 57.85 544900 59.04 26820 66.96 441 68.32 591 68.88 2297 70.89 23990 72.85 218000 74.4 2792 79.49 14060 80.2 39110 81.05 20420 84.04 22690 90.38 1755 90.91 27310 94.84 9213 96.44 7856 97.11 45290 97.79 5795 98.96 51340 105.09 686 107.15 12410 108.91 823500 110.61 8127 111.28 5180 112.42 303 113.06 36370 114.06 171 116.9 1191 120.58 2637 121.13 3732 123.92 924 124.92 27610 125.53 4189 126.99 2450000 128.31 873 131.2 4277 137.15 4039 138.44 2218 141.14 9787 148.71 1717 149.45 3154 153.62 2063 158.55 2190 160.98 31010 163.27 492 164.53 3633 165.1 24400 166.96 87790 167.52 1450 169 129600 171.03 4728 171.63 282 176.95 43850 177.61 3790 178.97 267100 180.79 31700 181.6 19480 182.99 10610000 185.01 109400 185.57 5255 188.77 2704 190.38 1267 191.05 21260 193.1 9503 195.08 943500 195.97 59630 196.71 283000 197.26 38450 198.94 2723 199.97 1366 205.05 170400 207.01 3117 208.04 1396 210.99 529900 213.02 3258000 214.61 1922 217.44 5106 218.9 5606 223.05 1038000 224.11 150600 225.33 4999 228.71 6312 231.04 124000 234.44 439 238.85 19150 239.46 3830 241 3748000 246.84 9553 248.95 55090 256.88 9617 265 187200 268.36 1350 272.85 16540 273.4 1555 275.06 1162000 279.05 4292 281.08 7977 282.33 1396 282.95 5289 291.48 9685 293 6643000 300.84 985 309 138100 311.01 22280000 END IONS BEGIN IONS SPECTRUMID=246 NAME=12,13-DiHOME (LMFA02000230) SMILES=OC(=O)CCCCCCC/C=C\CC(O)C(O)CCCCC FORMULA=C18H34O4 INCHI=InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8- ADDUCT=[M-H]- PEPMASS=313.2000 COLLISION_ENERGY=18 RTINSECONDS=5.62 (erythro) CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=128 53.55 409 54.84 192 56.62 13490 57.86 1389000 58.92 686600 66.62 756 68.5 1874 70.33 873 70.85 44330 72.81 21070 79.37 2387 80.49 2564 81.14 6971 82.87 73590 83.91 370 84.49 1025 85.04 10440 86.73 12750 87.28 1479 92.85 59980 94.4 3461 94.99 19430 96.91 1070000 98.92 15090000 100.95 1213000 104.41 2403 105.7 3173 106.63 1696 108.17 1040 108.96 42350 110.98 650500 112.95 644600 114.15 6377 115.01 31650 117.05 8238 121.94 1720 124.52 2319 125.13 21080 126.97 6052000 129.01 55090000 130.83 3510 133.36 862 134.4 6820 136.37 173 139.07 3125 139.66 618 140.27 5059 142.84 13210 143.37 4218 145.4 1812 148.62 4496 150.59 4117 151.21 13000 152.45 4489 153.11 25440 153.81 275 154.47 3085 155.26 7108 158.84 14920 165 43570 165.59 1537 166.98 108900 169.02 279700 171.58 3572 172.84 4155 173.41 5264 177.05 431700 179.04 920900 181.05 311400 182.99 129900000 189.2 7970 190.96 7936 194.99 19560000 196.24 19090 197.12 48210 198.58 8863 202.62 1431 203.33 4743 205.11 36750 207.36 5526 208.1 335 210.93 101900 211.54 1640 213.01 2639000 214.92 8762 216.5 578 219.33 4748 221.07 1247 222.91 15830 223.62 3178 224.29 10090 225.1 13060 226.44 469 233.09 346100 235.04 1843 236.84 749 237.85 2141 239.25 9046 240.92 97360 241.98 48950 243.17 6414 248.41 784 249.03 21190 251.12 296000 255.1 5566 257.1 4826 258.54 1336 259.06 116900 264.29 2858 265.42 3918 267.11 65930 270.78 2292 271.6 590 274.97 116200 275.55 5690 277.03 18780000 280.85 7296 281.49 287 282.7 3173 283.21 15280 286.49 1755 290.71 4250 293.01 494600 295.02 72490000 304.87 455 308.95 27280 311.02 4496000 313.03 255600000 END IONS BEGIN IONS SPECTRUMID=247 NAME=DL-12-hydroxy stearic acid (LMFA02000130) SMILES=C(CCCCCCCCC(O)CCCCCC)CC(=O)O FORMULA=C18H36O3 INCHI=InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) ADDUCT=[M-H]- PEPMASS=299.2000 COLLISION_ENERGY=26 RTINSECONDS=9.65 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=69 54.56 1809 55.16 3645 56.82 10960 64.56 941 66.71 882 70.92 3330 76.58 1332 79.72 4012 89.15 674 98.37 1454 105.08 307 106.47 361 107.01 2260 108.5 1111 110.94 12660 112.96 447600 114.7 545 117.26 2363 127.01 120000 129.39 1057 132.57 681 133.97 2372 138.98 9235 139.54 383 140.5 98 141.21 733 145.51 674 147.4 598 149.4 635 151.51 213 157.37 2391 158.84 6393 164.02 707 164.98 1628 167.1 122700 168.98 456000 174.89 1667 180.92 1439 182.45 4493 188.39 839 191.28 5421 193.11 1893 195.55 4038 201.44 207 213.01 21230 213.56 2107 218.49 509 221.14 803 222.34 370 225.09 8638 227.09 959 234.58 816 240.1 1817 250.47 404 251.14 10390 253.05 669900 255.1 3270 257.11 1501 261.67 379 263.1 10300 266.45 821 268.71 1537 269.52 806 271.3 582 276.8 3389 278.45 741 281.05 898200 297.04 705100 299.04 5592000 END IONS BEGIN IONS SPECTRUMID=248 NAME=12-HOPE (LMFA02000469) SMILES=C(C/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CC)(=O)O FORMULA=C18H26O3 INCHI=InChI=1S/C18H26O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-6,9-14,17,19H,2,7-8,15-16H2,1H3,(H,20,21)/b4-3-,6-5-,12-9-,13-10-,14-11+ ADDUCT=[M-H]- PEPMASS=289.2000 COLLISION_ENERGY=12 RTINSECONDS=5.94 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=105 54.34 1242 54.91 173000 56.77 40540 57.33 1286 58.67 22630 59.18 2984 60.93 961 65.17 347 66.93 18380 68.96 26940 70.93 20590 80.95 225400 82.83 44150 84.74 9388 90.99 7446 92.53 268 93.04 38360 94.48 5937 95.04 22520 96.91 86190 104.57 864 106.9 96450 107.63 4514 108.95 754500 110.95 381100 113.51 2635 114.86 4214 117.01 7882 118.53 272 119.08 7792 120.54 8018 121.12 28700 122.93 56010 123.44 2843 125 175200 126.47 260 127.2 1646 129.21 2752 131.15 5377 132.48 3028 133.14 36190 133.95 631 135.04 4441000 136.89 21530 137.41 2438 138.99 4228 143 724 144.94 10290 147.01 6394 148.89 11370 150.97 75330 156.93 27550 159.03 7312 160.92 10470 161.84 4248 162.59 9965 163.15 60950 163.93 1719 164.88 36020 166.64 631 168.68 59 172.52 10020 173.05 42020 174.95 292100 176.04 1358 176.8 36770 177.48 14290 178.93 4852000 181.02 22760 184.42 597 187.54 7008 188.97 158100 189.64 9151 190.18 2341 190.84 82460 191.44 9900 194.61 13510 196.59 1468 198.62 1030 203.06 29940 204.03 2017 205.35 1344 206.86 4770 207.7 20540 208.6 759 209.34 2487 212.33 1633 214.71 954 215.39 9525 217.4 1902 218.56 749 222.49 2088 225.57 1395 226.96 323800 233.02 1422 235.08 272 243 3857 245.02 1103000 246.11 1341 268.31 4049 270.95 69900 271.65 2735 272.67 5806 274.77 285 288.96 5514000 END IONS BEGIN IONS SPECTRUMID=249 NAME=12-HOTE (LMFA02000470) SMILES=C(CCCC/C=C\C/C=C\CC(O)/C=C/C=C\CC)(=O)O FORMULA=C18H28O3 INCHI=InChI=1S/C18H28O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-6,9,11-12,14,17,19H,2,7-8,10,13,15-16H2,1H3,(H,20,21)/b4-3-,6-5-,12-9-,14-11+ ADDUCT=[M-H]- PEPMASS=291.2000 COLLISION_ENERGY=15 RTINSECONDS=6.32 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=134 54.84 767 56.88 180100 58.86 740100 66.56 20900 67.16 25800 68.82 180500 70.89 212600 75.31 7202 79.77 392 80.84 165600 82.85 387700 84.75 101000 90.74 8058 91.4 1713 92.99 65120 94.91 73210 96.75 42140 97.34 15500 98.74 16880 99.81 559 104.63 11730 105.37 8739 106.27 20190 107.02 62510 108.96 544500 109.87 14200 110.77 222900 112.12 1425 112.88 4739 116.62 9154 117.29 15830 118.01 2062 118.73 3447 119.31 22210 120.93 184700 122.86 152600 124.96 1106000 125.95 5078 126.96 73100 128.79 6239 131.3 4152 131.98 2324 132.73 25500 133.36 15830 134.17 5852 134.96 205700 137.06 186100 139.11 55420 140.9 49610 143.36 3493 144.86 68140 145.55 3475 146.63 5158 147.13 65940 148.03 2518 149.04 103200 150.17 13620 151.02 166300 153.01 246700 154.93 107700 156.92 25700 158.12 1981 158.85 20410 160.99 94410 162.96 2654000 165.09 605400 166.34 10080 166.97 118800 168.85 81090 169.43 2192 170.76 7683 171.4 15350 172.79 23930 173.33 5753 175.01 765800 176.94 81700 178.26 480 178.79 72010 179.47 254600 180.96 80100000 183.21 13100 184.65 4611 185.27 32640 188.67 19950 189.38 43820 189.93 3018 190.99 631700 192.96 101000 194.06 4044 194.9 45900 196.89 6235 198.95 15150 199.73 8418 200.78 26340 201.36 7799 203.08 85810 208.97 2510000 210.1 24100 213.19 3855 216.96 174900 217.57 15440 218.32 20620 219.11 32310 219.87 4726 221.01 280300 222.25 4211 223.2 4460 225.14 1015 226.58 5188 227.36 739 229.04 2859000 231.64 3233 232.7 18350 233.36 8128 234.97 202800 236.74 12390 237.41 4195 243.24 1259 244.85 87060 245.35 5467 247.04 2519000 248.76 3385 249.31 4725 252.73 16760 253.25 577 254.47 9847 254.97 165200 260.53 6333 261.04 63580 263.09 1619000 266.56 6564 273 6710000 288.95 71350 291 38040000 END IONS BEGIN IONS SPECTRUMID=366 NAME=8-isoPGF2alpha-d4 (LMFA03110353) SMILES=C([C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)/C=C\C([2H])([2H])C([2H])([2H])CC(O)=O FORMULA=C20H30D4O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=357.1000 COLLISION_ENERGY=-22 RTINSECONDS=0.99 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=96 107.76 12007.8 110.96 54035 112.005 30019.5 112.875 120077.9 113.16 54035 113.73 18011.7 117 12007.8 117.24 60038.9 120.84 54035 121.08 36023.4 122.76 36023.4 123.6 12007.8 123.84 36023.4 128.88 30019.5 134.84 36023.4 138.93 72046.7 141.42 12007.8 142.98 30019.5 146.76 18011.7 149.16 24015.6 149.88 24015.6 150.96 30019.5 153 30019.5 160.32 24015.6 161.16 18011.7 163.68 12007.8 164.96 48031.2 165.36 30019.5 166.8 18011.7 167.28 12007.8 169.11 180116.8 175.0875 324210.3 175.68 114074 175.92 48031.2 177.06 204132.4 177.84 24015.6 178.8 42027.3 179.28 18011.7 180.36 30019.5 183.72 30019.5 184.68 24015.6 185.1 132085.7 187.32 24015.6 189.12 24015.6 189.96 24015.6 192.12 18011.7 193.08 36023.4 194.04 294190.8 194.28 78050.6 195.0214 324210.3 195.48 30019.5 195.8743 114074 197.1205 1524989.1 198 30019.5 198.288 36023.4 202.08 48031.2 203.16 84054.5 203.37 120077.9 209.04 24015.6 212.16 18011.7 213 66042.8 220.2 18011.7 220.872 90058.4 221.28 36023.4 223.08 42027.3 223.44 24015.6 225 30019.5 232.44 24015.6 233.1138 126081.8 238.935 72046.7 248.04 30019.5 249.0218 90058.4 249.9 18011.7 251.1517 804521.8 251.92 24015.6 257.88 30019.5 259.0133 180116.8 267 162105.1 267.24 54035 269.0743 42027.3 275.28 24015.6 276.96 90058.4 277.18 150097.3 277.56 30019.5 284.88 84054.5 294.12 12007.8 295.1388 390253.1 299.52 24015.6 303 132085.7 303.36 18011.7 313.08 102066.2 313.44 30019.5 321.24 24015.6 339 18011.7 357 294190.8 357.52 24015.6 END IONS BEGIN IONS SPECTRUMID=250 NAME=12-HOTrE (LMFA02000471) SMILES=C(CCCCCCC/C=C\CC(O)/C=C/C=C\CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-4,9,11-12,14,17,19H,2,5-8,10,13,15-16H2,1H3,(H,20,21)/b4-3-,12-9-,14-11+ ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=18 RTINSECONDS=6.98 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=113 56.36 1047 56.92 12380 57.82 4905 58.63 61870 59.15 5125 66.65 4033 68.46 13890 69.11 90120 70.89 29490 79.72 4203 80.86 113700 82.9 47890 84.86 1905 85.62 2653 89.96 2211 90.47 1205 91.08 19750 94.77 843 96.77 21120 97.82 1392 98.59 13830 99.2 15150 100.95 875 105.13 396 106.96 30320 107.56 3270 108.94 1236000 110.3 24210 111.06 88440 112.96 28300 113.79 1130 114.29 2238 120.74 3806 121.77 2269 122.87 1418 124.63 30750 125.22 6861 126.38 3454 126.97 284100 128.16 389 130.8 1993 133.48 214 135.32 4177 136.74 2695 137.5 623 138.59 8888 139.34 4971 141 24860 145.35 254 148.6 5157 150.84 28590 151.4 6451 152.78 27960 155.07 41830 158.38 2152 162.62 1585 163.28 38610 164.95 275900 166.93 73700 167.97 3227 168.81 4093 171.52 1867 172.35 1363 173.51 4347 177 139500 177.64 11080 178.43 90 179.27 1008 180.91 57080 181.82 474000 182.97 24300000 189.37 7684 190.83 926 199.86 2563 201.27 2686 202.91 18810 203.44 3964 205.25 15820 206.72 3780 211 5517000 218.69 50980 222.96 102300 223.53 5752 225.03 16770 226.49 851 227.33 5153 228.46 2735 229.57 900 231.11 536000 234.42 2986 235.23 10990 236.98 194400 237.72 1422 238.78 13270 245.66 4763 246.91 86850 247.52 4742 249 377500 251.21 5842 252.65 467 255.09 7684 257.01 75960 258.52 864 259.23 6635 262.79 21910 263.33 6338 264.98 2120000 272.77 24650 274.99 5287000 288.84 1987 290.76 52210 291.44 9717 293.01 22660000 END IONS BEGIN IONS SPECTRUMID=251 NAME=12-oxo-13-hydroxy-9Z-oleic acid (LMFA02000017) SMILES=C(CCCCCCC/C=C\CC(=O)C(O)CCCCC)(=O)O FORMULA=C18H32O4 INCHI=InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16,19H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8- ADDUCT=[M-H]- PEPMASS=311.2000 COLLISION_ENERGY=22 RTINSECONDS=6.57 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=110 56.81 3779 58.04 4557 58.89 9527 70.94 13430 78.61 4740 80.67 469 82.61 4196 83.74 2548 94.47 1700 97.1 19550 97.99 1504 98.54 11800 99.26 8503 103.35 3970 105.13 745 108.65 5136 109.98 2346 110.59 2567 111.69 1910 112.99 42870 114.84 66390 115.46 1893 122.58 5335 123.34 2943 124.77 9660 125.75 3228 126.85 28320 127.61 92810 128.54 13140 129.32 5024 131.34 248 132.58 575 134.86 2197 136.92 2324 138.37 2140 144.69 3423 148.73 3787 150.63 3921 152.73 634 154.71 236 158.73 4152 163.87 2942 164.91 25040 166.93 282300 167.95 8207 168.93 3967 169.98 11130 175.28 2194 177.07 26310 178.52 4273 179.11 1692 180.48 3903 181.46 787 182.99 272000 188.99 1254 191.03 5419 193.13 2813 195 1364000 200.59 811 205.06 1863 209.1 10390 210.93 61220 213.04 117500 215.11 4119 217.2 4048 218.68 1136 219.45 2335 222.21 8458 223.49 280 224.03 1518 228.58 3581 230.7 12080 231.25 1247 231.91 1034 232.61 683 233.35 849 236.75 4347 238.55 2607 239.21 31360 239.9 15470 240.55 3395 241.53 59680 242.31 38750 243.03 5441 244.84 2652 247.59 294 248.56 4463 249.07 54210 250.39 1029 253.42 1816 257.26 888 262.57 6593 265 91260 266.95 86820 268.7 1344 273.05 2993 275.01 68900 275.65 2831 278.44 2152 279.07 1920 281.35 8801 282.97 76650 283.61 11350 290.88 8382 291.48 3326 292.96 680500 294.63 2351 308.91 14750 309.57 2517 311.01 1545000 END IONS BEGIN IONS SPECTRUMID=252 NAME=Lycaonic acid (LMFA02000256) SMILES=C(CCCCCCCCCCC(=O)CCCCCC)(=O)O FORMULA=C18H34O3 INCHI=InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21) ADDUCT=[M-H]- PEPMASS=297.2000 COLLISION_ENERGY=26 RTINSECONDS=10.05 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=69 56.27 604 56.82 26950 58.84 829 63.14 791 68.82 9718 71.3 2275 76.4 210 79.87 6110 82.75 3988 84.6 1425 88.96 341 94.92 1115 98.77 2399 100.59 214 102.44 1458 110.57 95 111.49 1867 126.52 7840 127.07 195800 129.4 697 133.94 1299 134.51 2173 137.18 3828 138.27 6153 139.02 43050 143.39 605 146.46 2204 147.01 2078 147.98 2839 148.97 13480 150.45 3736 152.43 978 155.12 5765 156.54 1967 164.73 22770 165.33 5596 167.02 961900 168.5 1740 169.09 15100 171.02 6547 179.14 1548 186.45 486 188.4 3226 192.64 1760 206.53 1259 210.84 9501 214.46 9775 220.74 2606 222.92 585 224.53 10410 225.25 760 227.2 539 234.77 954 236.73 6491 249.32 358 251.07 24530 251.75 472 253.02 263700 257.25 1611 258.97 2011 261.09 208 266.63 2602 268.11 6430 275.04 2616 280.54 279 289.03 2856 294.75 478 295.64 1109 297.01 2377000 END IONS BEGIN IONS SPECTRUMID=253 NAME=2,3-dinor-5,6-dihydro-15-F2t-IsoP (LMFA03010154) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@H]1CCCCC(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2000 COLLISION_ENERGY=18 RTINSECONDS=1.55 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=119 54.73 2702 56.55 9473 58.85 258400 60.44 1293 65.3 1830 66.63 2457 68.31 6925 68.84 67560 70.81 88770 79.3 2843 80.26 4033 80.98 7163 81.89 8111 82.76 54640 84.87 375900 90.89 11470 92.53 36440 93.12 46500 94.78 20990 96.88 68190 98.86 197700 102.47 1465 104.53 1381 105.21 12970 106.67 6629 107.25 443 108.74 51220 109.37 22670 110.87 256800 112.92 248300 114.92 3388 118.61 5622 119.69 8082 120.95 89710 123.08 61940 124.39 15530 125.17 23560 126.97 10860 131.18 7948 132.15 5393 132.99 31810 134.37 1992 134.91 15190 136.94 148100 139.08 279000 140.67 1640 141.32 11970 142.89 13290 147 455200 147.93 6095 149.15 36140 151 29780 152.98 51310 154.92 109200 161.72 4249 162.41 5740 163.11 73150 164.97 640900 167.03 759100 170.92 5245 172.87 42130 174.96 82960 175.81 3369 176.47 5610 177.13 13190 180.96 379200 182.96 831100 185 528200 187.1 26080 188.12 1909 188.75 2450 190.98 1296000 192.98 1224000 194.96 45530 200.73 6395 201.32 9569 202.52 17730 203.07 203700 205.2 18530 205.97 4798 207.03 3687 209 2071000 210.96 232100 217.61 5557 218.4 6454 219.13 57510 221.05 758000 222.81 2552 223.34 5186 226.98 108600 229.1 714900 233.01 4065 234.61 14060 235.14 77470 237.01 356700 238.95 156700 243.34 10180 244.96 33120 247.06 1199000 250.99 1657 252.93 21520 254.95 268000 255.64 6071 260.99 7458 262.88 174300 263.45 31830 265 3307000 266.31 6708 268.35 813 272.9 953300 275.06 728 281.13 22770 282.97 13010000 288.94 25660 290.96 2007000 298.59 690 308.98 2360000 324.59 2518 326.97 20450000 END IONS BEGIN IONS SPECTRUMID=254 NAME=DL-13-hydroxy stearic acid (LMFA02000131) SMILES=C(CCCCCCCCCC(O)CCCCC)CC(=O)O FORMULA=C18H36O3 INCHI=InChI=1S/C18H36O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) ADDUCT=[M-H]- PEPMASS=299.2000 COLLISION_ENERGY=26 RTINSECONDS=9.55 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=109 54.29 115 54.81 43440 56.77 107800 59.3 137 65.23 944 67.09 235 68.84 8168 70.85 56630 75.2 3323 76.93 256 80.65 1670 81.67 1664 82.76 66810 83.29 2961 84.45 4134 87.03 551 90.89 1398 94.87 33560 96.97 278900 98.91 6790000 103.16 1008 104.5 135 105.95 673 106.5 1290 107.1 903 110.88 3498 112.98 1607000 119.67 297 120.71 3965 121.82 435 124.5 7531 125.07 206600 126.41 1667 126.97 18320 129.38 891 131.29 3129 133.31 1775 134.61 432 135.33 1091 138.57 3228 139.27 3736 140.61 569 142.39 1828 144.63 4306 145.32 400 147 4473 151.92 1183 152.88 33040 153.55 2501 154.98 53680 157.96 36 159.37 986 162 3062 162.83 1253 166.45 850 168.92 11100 171.12 3643 175.35 1261 179.01 89760 180.99 1976000 183.01 6489000 185.43 11350 186.88 1794 187.39 935 189.06 191 191.31 4225 195.43 7239 197.06 518400 198.93 60560 201.18 932 202.59 2297 203.15 454 205.18 1019 206.96 17400 207.48 779 209.02 313400 212.53 1630 213.12 1532 219.05 3024 220.9 965 222.99 13500 223.67 2773 225.09 424000 227.01 496900 227.57 5208 228.24 456 228.8 1341 230.49 1214 235.21 8402 236.97 16980 239.61 3235 248.73 464 251.05 358200 253.07 10500000 254.76 2600 257.26 143 260.96 235 262.92 67250 263.55 7813 265.28 2623 268.63 165 270.84 4073 276.53 1255 277.07 38010 279.02 518000 281.04 12970000 294.61 1115 297.01 9922000 299.04 96700000 END IONS BEGIN IONS SPECTRUMID=255 NAME=13-HOPE (LMFA02000472) SMILES=C(C/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CC)(=O)O FORMULA=C18H26O3 INCHI=InChI=1S/C18H26O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3-4,6-7,9-13,15,17,19H,2,5,8,14,16H2,1H3,(H,20,21)/b6-4-,9-7-,11-3-,13-10-,15-12+ ADDUCT=[M-H]- PEPMASS=289.2000 COLLISION_ENERGY=12 RTINSECONDS=6.07 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=87 54.77 10340 56.62 4931 58.86 18680 66.97 37960 68.71 24280 71.15 1390 76.81 14280 81 16940 82.56 43720 83.37 4992 84.05 3799 84.62 12120 91.07 7883 92.35 9673 92.89 121900 94.75 35280 95.31 9085 96.46 40230 97.04 130200 102.75 375 106.45 7535 107.08 42210 109.05 2968 110.99 122800 113.01 12460 115.07 5920 116.53 2695 117.21 4683 118.83 98810 120.95 771600 122.8 21530 124.84 6783 129.29 9339 133.2 7341 134.02 2805 134.87 56920 136.73 4266 137.37 2252 138.69 3340 141.82 3676 142.43 5563 144.77 7468 145.41 13410 147.02 2136000 149 37770 152.72 2785 155.15 15480 156.45 12480 157.07 6459 162.76 2942 164.6 7995 165.15 2417 172.96 1955000 174.77 453000 175.87 2528000 177.36 2048 179.04 5651 182.52 3883 183.81 6789 185.2 6821 186.45 4697 187.37 8949 188.96 20880 190.9 183900 192.03 12450 196.87 784 198.62 5333 199.19 1877 201.86 938 205.49 2146 214.39 1556 216.14 9212 218.72 11190 220.02 291200 220.98 2425 227.05 1251000 228.46 5183 231.16 7627 240.45 2055 245.07 647200 250.32 874 251.1 6183 252.81 9373 261.14 2216 270.9 64820 271.65 14020 289 1505000 END IONS BEGIN IONS SPECTRUMID=256 NAME=13-HOTE (LMFA02000464) SMILES=C(CCCC/C=C\C/C=C\C=C\C(O)C/C=C\CC)(=O)O FORMULA=C18H28O3 INCHI=InChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3-4,6-7,9,11-12,15,17,19H,2,5,8,10,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,11-3-,15-12+ ADDUCT=[M-H]- PEPMASS=291.2000 COLLISION_ENERGY=18 RTINSECONDS=6.47 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=118 54.56 13090 56.91 20900 58.83 362700 64.7 8195 66.45 5831 67.08 20870 68.91 40740 70.94 28640 78.94 428 79.66 1660 80.9 59440 82.75 152800 84.91 6540 86.09 459 86.89 11100 91.08 807 92.87 47370 94.42 17080 94.95 137600 96.91 86420 98.68 10950 99.23 2515 104.12 2436 104.8 48180 105.84 11950 106.49 5043 107.01 58750 108.86 43480 109.36 3259 110.93 348800 111.98 3582 112.82 39670 113.52 1162 114.81 8375 115.32 2702 116.49 6081 117.05 60560 118.73 30550 119.31 10320 121 349500 122.94 114500 125.07 15000 125.97 2741 127.92 893 130.69 2831 132.82 37960 133.38 2847 134.49 3605 135.04 81570 136.54 2437 137.04 36120 138.3 1790 138.92 16850 140 10140 141.1 17670 144.98 8759 146.2 9154 147.02 98750 149.03 785400 150.97 11910 152.6 9810 153.25 11020 154.64 305 156.79 7958 158.95 135400 160.94 65140 161.46 9214 163.04 51990 165.07 16410 165.96 1965 166.92 133000 167.98 9632 168.87 8700 172.88 42210 173.59 4829 174.99 929500 176.95 440000 178.79 119700 179.3 9632 180.71 4961 183.29 891 184.83 118 189.42 1694 191.05 235300 192.97 4023000 194.2 105600 195.1 191400 197.79 1045 198.88 6536 200.16 2087 200.85 18920 201.47 5251 203.02 102000 204.04 3614 211.43 4623 216.53 2840 217.07 29840 218.61 10650 219.25 20560 221.07 73150 222.08 500000 226.51 781 229.09 1811000 232.72 2117 236.16 3223 237.18 25380 240.78 6031 242.37 580 244.99 15050 247.02 75660 250.88 760 254.99 51430 256.48 3184 262.5 3114 263.04 38890 273 1097000 288.71 2647 291 1842000 END IONS BEGIN IONS SPECTRUMID=257 NAME=13-HOTrE (LMFA02000029) SMILES=C(CCCCCCC/C=C\C=C\C(O)C/C=C\CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+ ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=18 RTINSECONDS=7.13 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=96 55.11 6053 56.36 7685 56.95 87720 58.88 164300 60.6 863 66.8 9899 68.99 31060 70.87 100800 76.68 6433 80.02 15850 81.31 2934 82.4 10800 82.96 82830 84.91 80930 86.63 3126 90.83 3651 93.09 3911 94.67 73530 95.21 37860 96.84 157300 98.82 29710 99.38 5047 103.29 3598 108.78 69010 110.91 288700 112.94 346900 120.59 20580 122.57 19760 123.16 32080 125.19 36270 126.8 26800 132.76 8701 134.79 33780 136.68 4733 137.35 2446 139.01 8411 140.25 15000 141.04 60270 142.17 620 142.71 5549 146.18 5570 146.94 1252 148.61 3280 149.59 5411 150.85 31970 152.53 8513 153.89 5565 155.12 62580 158.9 32000 160.16 12180 161.11 21330 163.41 7567 166.97 274700 169.04 72410 171.36 14320 173.07 2008 174.02 3963 174.78 2125 176.99 543400 179.01 985700 180.94 268700 182.69 13810 184.91 24090 186.86 1635 192.73 18820 195.08 11160000 196.18 1153000 199.39 2689 203.11 44030 204.97 1355000 207.46 686 212.71 13560 219.04 21990 223 3899000 224.05 1578000 225.33 5376 227.22 1140 231.07 577900 232.75 18910 233.35 8892 237.57 2820 238.86 23330 239.38 10010 246.92 7666 249.06 174900 250.66 961 251.27 15500 253.41 3100 257.06 94550 258.63 7281 259.27 14780 262.89 6783 265 756600 275.05 4266000 290.81 24140 293 26870000 END IONS BEGIN IONS SPECTRUMID=258 NAME=13-OH-9(10)-EpOME (LMFA02000278) SMILES=C1(OC1CCCCCCCC(=O)O)/C=C/C(O)CCCCC FORMULA=C18H32O4 INCHI=InChI=1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+ ADDUCT=[M-H]- PEPMASS=311.2000 COLLISION_ENERGY=18 RTINSECONDS=5.95 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=92 56.32 119 57.06 2540 58.96 770 71.62 120 73.1 4019 79.78 2698 81.03 4583 82.62 13190 84.07 3646 84.77 5337 94.86 2473 96.95 105 98.69 11510 99.3 2693 105.83 525 106.85 2424 108.53 3542 109.22 11790 112.98 134600 120.24 200 120.77 17990 121.34 9871 122.93 2790 125.07 3872 126.63 908 127.23 2760 128.34 3840 134.97 3407 137.12 30320 139.04 574900 141.11 8312 143.16 1832 145.28 423 148.95 8591 149.6 769 152.36 3852 152.91 13020 154.01 1685 154.98 29930 156.84 1677 160.88 2080 165.04 32520 166.9 44360 167.65 318 168.72 2231 170.99 770900 173.11 3658 174.91 5072 175.44 969 176.62 10320 177.22 2589 178.88 39890 181.01 4048 183.01 20670 184 6900 185.03 22290 190.42 1335 193.02 28280 193.81 4706 194.82 26280 195.39 8113 196.85 4304 199.12 143 199.62 6871 202.49 661 206.1 976 209.17 15720 210.93 94330 219.19 4052 221.12 2428 222.6 1054 225.78 3157 233.43 293 235.72 547 241.25 920 248.84 16270 249.42 14400 256.79 465 257.3 1999 258.77 489 263.31 742 265.08 5238 266.53 3009 274.82 42320 275.42 3013 280.85 369 282.56 1076 284.77 1877 293 792300 303.01 979 308.93 3262 311.03 395600 END IONS BEGIN IONS SPECTRUMID=259 NAME=13-oxo-octadecanoic acid (LMFA02000257) SMILES=C(CCCCCCCCCCCC(=O)CCCCC)(=O)O FORMULA=C18H34O3 INCHI=InChI=1S/C18H34O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21) ADDUCT=[M-H]- PEPMASS=297.2000 COLLISION_ENERGY=26 RTINSECONDS=9.94 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=90 53.09 214 54.82 10940 56.84 425700 58.95 6001 60.18 427 65.36 1859 66.7 4017 68.76 36550 70.37 3390 70.92 149900 82.89 90530 84.34 4884 84.85 65630 90.47 575 94.89 46200 96.89 263400 98.92 33160 99.64 2077 100.82 278 101.33 108 102.74 1300 104.69 5180 106.7 8238 108.51 1063 110.96 19740 112.97 2415000 114.77 6225 115.37 823 118.54 1765 122.64 2281 123.15 20910 124.98 385300 127.05 44370 130.95 980 135.79 828 137.06 2825 139.27 3018 141.01 9785 142.36 1964 151.47 2173 153.05 51940 154.84 4469 159.12 198 163.22 581 165.25 475 166.56 3577 167.16 969 169.03 34700 169.54 329 174.52 2614 177.36 1015 179 245100 181.01 11900000 185.41 376 190.93 7368 195.1 9808 197.03 882200 206.52 4808 207.17 11750 207.82 1751 209.08 343300 211.09 16160 213.23 1658 218.53 505 221.11 1129 222.31 3920 223.26 5290 225.15 285900 230.6 1086 233.63 713 236.82 3731 238.48 4023 240.3 2837 241.21 7879 246.55 2138 249 5849 251.07 558100 253.08 3461000 257.4 855 259.17 1571 260.06 1513 260.8 12790 261.39 894 266.79 4497 267.4 1617 268.22 138 269.01 5854 279.07 149200 294.99 36780 297.04 65350000 END IONS BEGIN IONS SPECTRUMID=260 NAME=13-Oxo-ODE (LMFA02000016) SMILES=C(CCCCCCC/C=C\C=C\C(=O)CCCCC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=26 RTINSECONDS=8.27 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=101 51.76 600 55.14 4933 56.84 1689000 57.81 5048 58.81 528700 64.63 9650 65.2 813 66.32 2145 66.87 11870 68.35 2243 68.92 40550 70.87 64000 72.55 375 76.93 1580 79.06 8578 79.92 10120 80.87 98920 82.92 173100 84.88 328100 86.05 518 87.18 943 90.87 253 91.38 2716 92.85 84350 94.79 136000 96.88 725500 100.57 491 103.98 1476 105.22 4102 106.01 31840 106.82 58880 107.42 4000 108.95 276500 110.98 88060 112.97 10550000 114.58 1099 115.31 7259 120.59 28450 121.22 8439 122.97 82500 125.07 105700 126.34 1028 127.04 40560 130.4 1073 130.96 22110 132.46 6511 133.21 8260 133.83 2531 134.96 261400 137.13 1233 139.07 1543000 140.3 4775 140.95 146500 146.37 3349 146.93 14400 147.49 4549 148.97 436700 151.09 48720 152.92 104300 154.53 8447 155.13 74880 158.98 102900 160.91 61920 163 119000 164.31 2372 165.09 143100 166.98 748900 168.73 10410 174.96 38280 175.83 2701 176.96 587900 178.96 434000 180.21 3310 195.02 1294000 197.58 409 198.74 2986 202.57 2713 204.81 8217 205.37 14670 206.64 8006 207.31 1093 207.93 2637 208.65 2188 211.22 1253 215.53 1755 217.79 2145 231.06 18960 233.95 519 235.43 1795 237.31 2392 238.62 1565 239.12 1434 247.2 11420 249.09 297800 250.93 11440 251.5 1107 256.96 4090 271.76 1472 274.92 120100 275.56 1796 293.01 2318000 END IONS BEGIN IONS SPECTRUMID=261 NAME=13-oxo-OTrE (LMFA02000028) SMILES=C(CCCCCCC/C=C\C=C\C(=O)C/C=C\CC)(=O)O FORMULA=C18H28O3 INCHI=InChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+ ADDUCT=[M-H]- PEPMASS=291.2000 COLLISION_ENERGY=26 RTINSECONDS=7.4 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=140 52.58 2843 54.73 2787 56.31 7397 56.85 264300 57.82 2362 58.8 378500 64.94 9330 66.4 3312 66.91 92220 68.88 67650 70.91 28480 78.92 5908 79.84 63560 80.92 81890 82.91 371500 84.73 22260 85.26 1218 86.63 1631 87.16 1168 90.61 1468 91.65 228 92.88 135300 93.99 6535 94.85 532500 96 1009 96.91 131900 98.71 6530 99.27 1400 100.71 4780 103.18 1721 104.44 1387 105.34 8219 105.95 119600 106.82 77020 108.98 211400 110.94 4689000 112.96 141500 113.78 3201 114.46 1354 118.01 2644 118.95 82040 119.95 28360 120.85 140600 121.93 2482 122.93 112300 125.01 22070 126.42 536 127.08 10470 130.33 3982 131.19 15080 132.27 11910 133.05 9096 133.73 16340 134.93 203600 136.04 566 137 375900 138.51 17250 139.07 109800 140.39 2377 140.96 41180 141.46 3898 145.58 4779 146.89 29530 148.32 19670 148.98 339700 151.01 25490 151.87 1290 152.88 36260 154.39 1858 154.93 2438 155.5 4016 158.97 129800 160.25 4851 161.06 25710 162.16 497 162.98 39190 164.9 31970 166.92 227700 168.52 3915 169.11 7623 170.51 623 171.19 1071 172.93 7533 174.49 703 175.04 120800 177 1042000 178.92 244900 181.12 5875 182.77 4836 183.54 1434 185.3 8088 188.06 6636 189.05 28400 189.68 2626 192.96 48870 193.48 7656 195.01 2107000 197 12100 199.01 5243 200.53 3181 201.31 44 203.02 54130 204.95 11710 207.27 1962 208.84 492 210.28 271 213.26 1809 214.75 6100 216.81 12600 221.16 11580 225.14 749 226.87 471 228.93 22440 229.56 2217 230.35 931 230.85 10350 231.42 5293 232.21 998 233.18 1770 236.8 974 237.38 1025 238.89 959 241.08 1538 242.99 438 244.76 11110 246.54 5021 247.05 89630 248.8 18200 250.34 2220 255.2 12530 256.94 6182 257.88 2082 260.75 2031 261.29 3562 262.68 2362 270.96 2678 272.9 154700 273.47 8154 275.21 7620 291.01 885800 END IONS BEGIN IONS SPECTRUMID=262 NAME=alpha-15(16)-EpODE (LMFA02000041) SMILES=C(CCCCCCC/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/b6-4-,12-10- ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=18 RTINSECONDS=8.14 (cis) CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=129 53.14 2390 54.23 738 54.73 2079 56.36 3061 56.97 52590 57.81 1289 58.32 15350 58.83 274600 60.71 3898 63.24 371 66.79 1780 68.92 43410 70.93 639500 72.99 14650 79.78 15140 80.92 24300 82.35 16400 82.88 133200 84.82 104600 86.76 138400 90.8 2896 92.91 27750 94.68 18550 95.31 8944 96.85 133500 98.86 43860 100.96 28770 104.66 1667 106.6 12830 107.13 3587 110.54 2574 111.15 25570 112.37 407 113.05 26200 113.9 8169 114.89 9171 117.95 2425 120.45 1060 121.11 18100 122.82 45140 125.33 4602 126.21 2740 126.87 6611 128.96 5364 133.03 6758 133.99 2809 134.9 52550 135.57 9564 136.88 57230 139.25 14330 140.77 12520 141.32 13680 142.86 6730 145.93 7505 146.99 17630 148.07 3537 148.94 32530 151 17010 152.08 1713 153 10160 154.24 14000 158.95 11920 162.94 91750 164.92 8635 165.84 5093 167.94 369 173.4 60 174.12 5749 175.03 6256 177.01 294000 179.63 4636 181.15 7824 182.02 4198 182.91 53830 183.5 3357 185.82 6051 186.8 8030 187.55 5615 189.13 18420 190.98 431900 194.25 4886 194.88 37260 195.67 2859 196.98 28110 198.67 5821 199.23 10060 201.49 3602 202.54 5004 203.14 24980 204.56 10680 205.08 107000 206.48 4550 207.04 32890 209.04 445700 212.42 856 213.05 5428 215.06 18740 215.56 3822 217.02 112600 218.97 201800 219.76 20940 223.05 1286000 229.2 13990 231.07 664200 233.12 155000 235.03 4875000 237.09 167400 238.65 326 239.2 3645 245.16 5661 246.18 4781 246.9 53450 247.42 16420 250.92 124100 251.46 6812 252.95 4343 254.96 7262 256.86 67030 258.94 14430 260.11 577 265.06 34290 271.29 2598 272.92 31630 273.5 18440 274.98 4239000 288.77 2309 289.27 3943 290.96 95800 293.01 5303000 END IONS BEGIN IONS SPECTRUMID=263 NAME=15(Z)-10,13-DiHOME (LMFA02000449) SMILES=C(CCCCCCCCC(O)CCC(O)C/C=C\CC)(=O)O FORMULA=C18H34O4 INCHI=InChI=1S/C18H34O4/c1-2-3-8-11-16(19)14-15-17(20)12-9-6-4-5-7-10-13-18(21)22/h3,8,16-17,19-20H,2,4-7,9-15H2,1H3,(H,21,22)/b8-3- ADDUCT=[M-H]- PEPMASS=313.2000 COLLISION_ENERGY=18 RTINSECONDS=4.76 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=62 56.89 1515 63.06 2532 68.89 1783 73.15 2790 82.49 1383 93.26 477 98.62 4207 102.65 3334 104.86 3161 110.79 815 115.1 2674 118.61 1147 125.22 1734 127.22 12920 134.73 1206 138.13 2012 138.83 1959 141.2 23160 151.04 13290 153.46 223 158.66 1944 159.41 599 161.01 3484 162.5 2660 163.12 12650 168.48 467 169.97 4994 173.17 1791 174.89 629 179.37 7989 181.9 1902 184.88 243500 185.41 15820 189.52 7310 192.85 1348 193.35 6343 196.63 251 197.19 10490 199.33 13810 201.29 1742 216.75 10170 220.65 1435 223.05 48620 224.97 111800 229.8 4387 230.42 393 233.29 6942 234.37 1197 234.96 2485 240.9 2890 243.05 2177000 249.31 1149 250.52 1268 262.72 1487 271.01 3160 276.97 64180 284.03 318 295.01 372100 297.36 2359 310.92 26190 311.63 2962 313.04 5384000 END IONS BEGIN IONS SPECTRUMID=264 NAME=15(Z)-10-HOME (LMFA02000450) SMILES=C(CCCCCCCCC(O)CCCC/C=C\CC)(=O)O FORMULA=C18H34O3 INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,17,19H,2,5-16H2,1H3,(H,20,21)/b4-3- ADDUCT=[M-H]- PEPMASS=297.2000 COLLISION_ENERGY=22 RTINSECONDS=8.52 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=80 55.2 1886 56.83 94250 66.84 3521 70.95 29380 73.22 291 82.84 23480 84.89 11380 94.57 2089 96.39 3943 99.21 8840 100.74 502 102.44 1109 105.39 320 106.69 5553 108.99 3552 110.92 18440 113.41 2204 114.59 1148 115.14 2692 120.22 7908 120.93 2658 122.56 3843 123.17 771 125.01 5972 126.68 11540 132.66 4256 136.53 1165 137.11 27710 139.08 1193000 141.02 1703000 142.91 1852 147.17 4076 148.28 2849 153.03 31400 154.97 877200 156.94 30560 157.54 575 160.47 6048 161.86 306 162.65 6203 164.55 775 166.98 129200 171.4 6306 172.58 7373 174.34 3205 178.69 1313 179.25 1552 185.12 190200 189.2 10310 190.62 3748 193.31 2133 194.61 4684 195.13 39030 199.1 9978 200.66 2584 204.8 2973 206.68 474 207.27 1035 213.1 413 214.87 4228 219.18 3087 222.89 15440 224.4 5331 228.89 22230 234.77 2759 236.54 2255 239.72 14680 242.89 1149 248.97 12860 251.05 651300 259.58 430 260.87 24100 261.42 3399 263.31 1214 273.75 5417 274.86 1297 277.52 5434 279.04 2787000 281.37 4269 295.02 3132000 END IONS BEGIN IONS SPECTRUMID=265 NAME=15(Z)-10-oxo-OME (LMFA02000451) SMILES=C(CCCCCCCCC(=O)CCCC/C=C\CC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4H,2,5-16H2,1H3,(H,20,21)/b4-3- ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=26 RTINSECONDS=8.93 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=80 56.82 383800 58.88 4569 68.78 2185 70.81 26480 71.36 5905 73.08 3315 78.79 1717 79.42 434 80.69 10480 81.25 1907 82.88 76290 93.75 501 94.39 5138 94.99 15240 96.98 14830 98.47 8183 100.85 874 109.1 5269 110.5 8590 111.08 114500 113.31 330 120.93 839 123.08 1450 126.57 8446 127.13 81760 131.08 1339 135.01 11110 137.02 57790 139 1278000 140.88 62930 146.25 216 148.88 6709 152.57 3808 153.22 28730 154.99 1576000 164.55 1022 165.16 14620 166.97 107700 168.98 13610 170.06 4618 170.83 1406 174.01 1922 179.28 2056 180.96 15210 183.04 7507 183.82 1116 185.14 2266 186.54 1182 188.45 5017 193.14 12510 194.16 2514 197.45 3456 198.52 12530 199.03 83440 200.17 236 206.5 5494 207.24 3446 209.4 3432 210.98 120000 216.6 1135 219.07 1047 222.97 8830 225.06 4142 227.16 935 228.44 1085 229.14 3401 231.01 534 237.16 1047 246.68 2977 248.73 4624 249.32 8550 251.12 37130 253.35 293 254.35 3152 259.22 5725 261.04 2884 276.6 840 277.12 20590 292.97 2116 295.03 12010000 END IONS BEGIN IONS SPECTRUMID=266 NAME=alpha-15,16-DiHODE (LMFA02000047) SMILES=C(CCCCCCC/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C18H32O4 INCHI=InChI=1S/C18H32O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h4,6,10,12,16-17,19-20H,2-3,5,7-9,11,13-15H2,1H3,(H,21,22)/b6-4-,12-10- ADDUCT=[M-H]- PEPMASS=311.2000 COLLISION_ENERGY=18 RTINSECONDS=4.89 (erythro) CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=115 54.82 10850 56.89 361300 57.85 7828 58.82 209800 60.01 302 61.83 946 62.65 5123 67 234 68.42 2327 68.96 15700 70.89 136000 72.99 3993 81.24 3187 82.96 26360 84.84 543500 86.91 3755000 92.84 6855 94.87 8450 95.85 471 96.39 2347 96.99 24270 98.93 7281 101.03 59970 102.45 1127 105.21 3496 106.79 6288 108.63 1158 109.25 7490 110.75 2582 112.79 9319 117.25 667 122.94 4329 127.04 8848 134.94 6070 137.12 26250 138.33 675 140.79 10480 145.56 3600 149.04 9687 151.04 13880 152.19 1777 154.55 16110 165.1 4318 166.78 8244 167.33 5356 172.84 2537 173.77 3799 174.45 5741 176.95 182000 178.73 1914 181.94 8378 186.54 2446 191.11 137700 195.05 3155 195.58 1175 196.21 5986 197.21 129 199.23 2988 200.73 3098 202.88 16760 203.39 1176 204.47 3049 205.01 76020 207.57 8821 209.09 214900 212.62 1659 215.25 1445 216.97 45490 218.88 61950 219.46 10680 220.94 95350 221.52 7833 223.05 17930000 225.15 17000 226.29 2705 230.98 295700 232.59 1580 233.18 31530 235.05 2945000 236.58 14290 237.23 20330 238.94 3248 239.44 3060 241.5 4131 244.85 6022 247.03 34400 248.52 25 249.06 21440 251.88 5363 253.01 1242000 255.08 2389 256.86 17510 259.1 2432 262.07 696 262.65 18940 263.46 6469 265 48050 265.52 2173 266.1 1406 271.33 2985 272.96 46160 275.01 3842000 277.13 3431 277.67 905 278.93 203 280.59 8596 281.39 13300 287.33 1883 288.76 15020 290.98 94710 293.01 5948000 307.12 2838 308.97 774600 309.53 14750 311.01 29790000 END IONS BEGIN IONS SPECTRUMID=268 NAME=15-HOPE (LMFA02000473) SMILES=C(C/C=C\C/C=C\C/C=C\C/C=C\CC(O)/C=C/C)(=O)O FORMULA=C18H26O3 INCHI=InChI=1S/C18H26O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h2,4-7,10-14,17,19H,3,8-9,15-16H2,1H3,(H,20,21)/b6-4-,7-5-,12-10-,13-11-,14-2+ ADDUCT=[M-H]- PEPMASS=289.2000 COLLISION_ENERGY=12 RTINSECONDS=5.67 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=99 54.55 9576 55.3 239 56.65 7460 58.43 1832 58.96 26180 64.42 370 66.88 13320 68.27 901 68.91 268300 71.11 1768 73.11 364 79.01 3000 79.77 945 80.92 67610 82.41 12270 82.95 135000 84.83 32790 85.9 473 91.28 884 92.9 74940 94.41 1474 94.96 57010 96.81 70880 97.34 4115 98.55 4270 103.93 1559 104.65 2723 105.43 3464 106.98 213100 108.95 45690 110.48 1656 110.98 108700 113.36 2524 115 4426 118.49 1006 119.01 36840 121.04 1034000 122.45 665 122.96 41880 125.4 1285 131.12 9000 132.96 49110 133.49 2096 134.99 141100 136.71 47040 137.34 6207 139 4600 142.83 9718 145.02 7736 146.94 24600 147.48 3206 148.95 80140 151.07 464 153.02 6859 157.1 3587 158.3 855 159.19 8556 160.02 361 162.96 28870 164.8 6506 165.54 763 166.9 3961 169.46 979 172.32 4890 173.01 51280 173.84 1494 174.98 4332000 177.03 12270 178.99 3700 180.66 20700 184.6 574 187.38 3885 189.16 22260 190.56 5430 191.16 11130 192.99 8248 194.78 5046 202.93 79530 208.52 3981 209.11 7881 210.96 928 211.76 1464 217.6 1483 219.01 1014000 221.02 22000 222.82 3861 225.27 5787 227.04 426700 230.36 6548 235.18 431 245.04 275200 246.54 4322 247.1 40130 247.72 3084 251.24 3908 270.94 125500 273.17 658 287.03 15260 288.97 3137000 END IONS BEGIN IONS SPECTRUMID=841 NAME=9,10,13-TriHOME(11) (LMFA02000168) SMILES=C(O)(/C=C/C(O)CCCCC)C(O)CCCCCCCC(=O)O FORMULA=C18H34O5 INCHI=InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+ ADDUCT=[M-H]- PEPMASS=329.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.01 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=11 112.8704 58000 171.0896 434000 201.0812 1014500 246.8909 36500 268.9514 120500 275.1432 286000 288.8971 63500 293.16 491000 308.9982 110000 311.1724 574500 329.1594 7145500 END IONS BEGIN IONS SPECTRUMID=269 NAME=15-HOTE (LMFA02000474) SMILES=C(CCCC/C=C\C/C=C\C/C=C\CC(O)/C=C/C)(=O)O FORMULA=C18H28O3 INCHI=InChI=1S/C18H28O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h2,4-7,10,12,14,17,19H,3,8-9,11,13,15-16H2,1H3,(H,20,21)/b6-4-,7-5-,12-10-,14-2+ ADDUCT=[M-H]- PEPMASS=291.2000 COLLISION_ENERGY=18 RTINSECONDS=6.09 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=152 54.86 9712 56.79 59920 58.77 718700 66.7 28200 67.27 6915 68.93 286400 70.79 152400 78.72 2982 79.29 15940 80.23 6622 80.94 58340 82.88 731200 84.95 302900 86.92 25670 88.82 2649 90.96 12470 92.57 17140 93.18 48610 94.84 82450 95.39 3074 96.84 230800 98.88 6342 100.42 5043 101.16 8089 102.74 4074 103.97 585 104.79 38220 105.41 600 105.91 894 106.96 97440 108.75 80130 109.39 12770 110.95 105000 112.99 9320 114.17 327 114.73 8552 117.04 45290 118.96 28290 120.59 23550 121.28 59210 122.97 301100 125.07 35040 125.88 1214 126.76 3927 129.25 6236 130.21 7214 130.87 5895 131.66 4514 132.87 33010 133.38 3139 134.89 111300 136.97 30730 137.83 476 139.04 24760 140.02 2447 140.64 30700 141.89 5936 142.98 12560 144.88 22940 145.93 3826 146.93 91950 147.49 5205 149.02 484500 150.78 16820 151.43 5261 152.41 18190 153.55 6913 154.82 2042 155.33 38680 157.01 5862 158.85 33070 159.4 9385 160.84 61880 161.39 6332 162.55 26270 163.15 50600 164.65 512 165.33 10080 166.56 55540 167.09 210000 168.83 27180 169.36 2325 170.67 8097 171.37 5162 172.55 3654 173.12 43310 173.74 8279 175 508200 175.96 4414 177.01 1521000 178.93 33150 180.49 2930 181.06 14840 183.05 21890 184.77 37000 185.37 10130 186.65 126300 187.32 31920 188.39 14000 189.28 1188 190.07 4235 191.02 99400 193.02 67490 194.99 313500 197.03 6947 198.99 21310 201.04 150600 201.95 4190 203.02 673600 204.36 15940 204.92 277100 206.89 200200 208.59 2254 209.5 9401 210.68 16500 211.25 330 213.15 2020 215.09 5646 217.39 12560 219.01 471500 221.03 12260000 222.97 143700 226.79 12770 229.08 1044000 230.6 31020 231.18 80000 232.74 6324 234.99 1069 236.52 3023 237.3 13160 242.7 9645 244.53 4282 245.14 75300 247.11 291000 248.67 45010 249.31 78020 250.47 37920 251.25 6916 252.78 5167 253.32 4229 254.95 59630 256.73 4948 257.34 2673 262.98 55990 263.51 3920 271.05 82830 273.04 1102000 274.96 953 286.91 10510 288.52 6790 289.13 86150 291 4833000 END IONS BEGIN IONS SPECTRUMID=270 NAME=15-HOTrE (LMFA02000475) SMILES=C(CCCCCCC/C=C\C/C=C\CC(O)/C=C/C)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h2,4,6,10,12,14,17,19H,3,5,7-9,11,13,15-16H2,1H3,(H,20,21)/b6-4-,12-10-,14-2+ ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=18 RTINSECONDS=6.86 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=121 54.72 2682 56.62 1665 57.35 7219 58.24 12160 58.9 142000 64.8 397 66.68 21450 67.19 587 68.9 175600 70.95 26610 72.08 318 78.89 2003 79.67 3179 80.79 26340 81.36 3817 82.88 131900 84.86 143600 85.4 7651 86.52 384 87.5 2048 92.64 2558 93.22 6855 94.84 31770 96.84 38010 98.63 8556 99.26 24190 100.54 1746 104.82 6492 105.55 1782 106.55 13610 107.22 1545 108.33 5095 109.04 44610 110.87 28740 111.8 1463 112.41 1360 112.96 6188 114.31 4163 118.51 2842 119.4 428 123 47630 124.92 9266 126.87 23290 130.84 1168 133.1 3005 137.02 6735 139 6645 140.28 1572 141.01 10350 143.11 149 145.08 1946 147.3 3885 148.52 8576 149.18 4777 151.01 21260 151.65 1167 152.34 1266 152.89 4989 154.15 2283 154.91 12150 156.88 2655 158.83 4015 162 1132 163.22 4125 167.64 7953 170.79 12850 171.45 5608 175.3 9829 177.01 224700 178.36 1855 178.88 16230 179.54 5159 180.83 5574 181.98 25110 182.52 1175 183.11 27830 186.71 38980 187.5 1963 189.33 15860 190.66 18000 191.94 47870 193.6 12540 194.97 132400 196.64 2917 197.15 26610 201.23 8079 203.02 5536 205 410700 206.59 616 207.12 184500 209 1246 209.88 1261 210.9 13320 212.69 3173 214.91 2623 217.43 2956 218.87 7415 221.86 441 223.03 28270000 227.36 1259 231.06 437900 233.09 109900 233.69 3023 237.02 36100 238.68 2970 242.88 2693 244.95 555 247.07 17900 249.01 91300 251.04 535100 252.29 3622 253.45 1319 254.72 5076 257.06 99980 264.6 2960 265.15 113600 270.75 3151 273.04 56360 274.99 4734000 290.92 160400 292.99 17480000 END IONS BEGIN IONS SPECTRUMID=271 NAME=16-B1-PhytoP (LMFA02030004) SMILES=C(CCCCCCCC1C(=O)CCC=1/C=C/[C@@H](O)CC)(=O)O FORMULA=C18H28O4 INCHI=InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 ADDUCT=[M-H]- PEPMASS=307.2000 COLLISION_ENERGY=18 RTINSECONDS=2.79 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=150 55.08 622 56.99 1850 58.4 1801 59.11 14510 60.55 253 67.16 546 68.08 839 68.62 195 69.2 2450 70.88 1991000 78.52 658 79.62 7890 80.81 29460 81.36 122 82.82 28410 84.72 1225 85.25 1956 86.67 662 88.05 1227 89.04 1411 90.48 2506 91.03 282 92.41 798 93.11 2722 93.71 836 94.88 310400 96.42 3480 96.96 203300 100.65 4408 102.97 2060 106.1 618 106.83 55310 108.32 2960 108.96 59280 110.5 2108 112.33 627 117.77 1415 119.64 153 120.79 13780 121.41 2693 122.94 55860 123.5 1910 125.03 7431 127.04 16130 128.44 1389 129.08 2150 130.58 311 132.52 5430 133.61 821 134.17 339 134.7 7551 136.43 1318 137.14 10600 138.42 757 139.01 52970 141.9 558 142.43 569 144.98 3627 145.93 6117 146.48 1005 147.03 3200 147.95 18770 148.91 18990 149.9 15440 150.98 43050 152.37 700 152.93 17680 153.63 2291 154.51 2585 155.05 14880 155.97 621 156.98 4561 160.33 1345 160.93 18940 162.43 1908 163.01 7901 163.93 91450 164.93 7211 167.29 7134 168.93 947 173.67 4778 174.26 7369 175.01 22790 176.01 2880 177.01 50660 179.04 35070 181.13 5837 184.83 17450 185.41 2708 186.36 100 186.94 3565 187.59 8913 188.84 17770 189.7 1291 190.97 655400 193.47 86 194.9 11340 196.19 95 196.96 5012 198.98 2653000 200.28 498 203.41 607 205.09 33130 208.75 5485 211 639100 212.55 1561 213.21 5793 216.04 10930 216.91 140700 217.48 2044 219.39 1017 221.5 1672 223 3775000 224.43 948 225.06 9062 226.74 6572 227.3 1007 228.8 598 230.98 540 232.51 829 233.01 91680 233.87 5007 234.99 8022000 243.44 217 244.47 8092 245.05 245700 248.93 126400 249.49 7258 250.94 21780 252.88 789 254.14 159 260.94 17070 261.58 1765 262.5 2524 263.2 11280 264.82 4452 270.46 1351 270.98 103800 272.9 1172 273.81 3081 277.83 37140 278.45 6984 279.15 3098 284.38 1778 286.48 2506 288.98 3904000 292.18 507 293.09 1214 304.71 699 306.97 10810000 END IONS BEGIN IONS SPECTRUMID=272 NAME=16-F1t-PhytoP (LMFA02030019) SMILES=C(CCCCCCC[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2000 COLLISION_ENERGY=18 RTINSECONDS=1.3 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=98 56.63 3228 58.68 21820 67.03 508 70.97 60690 78.76 2168 80.75 18250 82.98 15710 84.55 8684 85.19 5567 92.84 2758 95.28 8382 97.12 8510 98.57 4951 106.59 4421 107.37 4853 108.73 10700 111.07 30790 112.89 7158 120.34 5251 121.16 13740 122.52 2038 124.93 12000 127.06 122100 133.1 2494 134.87 12500 138.7 8079 139.3 19220 140.22 1526 140.93 12590 143.3 2565 146.95 9274 148.98 10960 151.11 81820 153.1 35510 163.26 9642 165.1 9746 165.69 4737 166.82 15020 168.65 154 170.55 1553 171.14 16160 173.59 6686 175.02 41820 176.95 55980 178.73 32340 180.9 73660 184.54 2793 185.12 54220 187.13 1772 189.1 13410 191.21 25940 191.93 16400 197.08 155400 202.54 12640 203.13 6446 204.93 16190 206.65 22700 207.18 55850 209.29 4859 210.95 26060 211.61 5624 214.85 21100 216.59 6006 217.25 1571 219.06 70070 219.72 2674 221.1 224600 223.11 178900 225 1340000 226.79 6197 228.07 2102 229.06 135800 231.49 3685 232.98 1095000 235.03 253000 237.1 437800 245.12 14190 247.03 643100 251.03 1776000 252.91 15830 254.98 149600 261.53 8087 263.01 661800 265.01 5019000 267.53 1845 268.47 10350 268.97 319600 270.98 3798 272.97 2577000 278.55 1766 281.21 66500 283 11880000 288.95 50980 290.96 3556000 297.02 7577 307.39 4678 308.97 2358000 327.02 42060000 END IONS BEGIN IONS SPECTRUMID=281 NAME=3(Z),6(Z),9(Z),15(Z)-12,13-DiHOTE (LMFA02000448) SMILES=C(C/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CC)(=O)O FORMULA=C18H28O4 INCHI=InChI=1S/C18H28O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3-5,8-12,16-17,19-20H,2,6-7,13-15H2,1H3,(H,21,22)/b5-4-,10-3-,11-8-,12-9- ADDUCT=[M-H]- PEPMASS=307.2000 COLLISION_ENERGY=15 RTINSECONDS=4.34 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=138 52.92 2577 54.8 27560 56.64 48030 57.82 759200 58.83 190900 65 2934 66.32 1561 66.84 30810 67.36 862 69.01 7637 70.3 3859 70.84 118200 72.86 2005000 79.74 52160 80.83 245100 82.8 117600 83.75 23050 84.87 74320 85.49 1291 86.37 854 86.93 19830 90.96 33620 92.87 51690 94.32 3131 94.92 23180 96.8 152000 97.38 4168 98.85 233200 100.67 4985 102.81 8167 104.89 31150 105.55 9096 106.94 533900 108.9 1131000 110.93 322400 112.39 20080 114.68 5881 117.2 4405 118.45 14360 119.03 56320 120.17 4101 120.98 188100 122.43 1608 123.08 30280 124.11 4611 125.02 233200 126.97 6158000 131.07 13070 131.85 3454 132.97 128000 133.52 2719 135.01 1832000 136.98 71270 137.94 32190 139.37 1866 140.87 27060 141.45 2018 143.33 5768 144.98 23670 145.99 10120 146.98 399200 148.55 2526 149.18 7412 149.87 4195 151.06 20110 151.87 6593 152.95 4943 153.83 1868 154.91 8003 155.43 1962 156.86 179700 158.57 11200 159.36 9584 159.97 4573 160.97 91430 161.51 1196 162.9 68620 163.64 4336 164.98 225500 167.32 2479 170.82 13510 171.83 155 172.92 113400 173.59 3042 174.96 1762000 176.18 99150 177.07 62080 178.94 5214000 181.01 69260 183.38 584 186.73 9973 187.28 196 189.03 138100 191 311000 192.99 1072000 194.23 60290 195.11 14300 196.67 6010 201.32 7070 202.87 1277 204.29 1151 205.04 234 208.99 583900 210.73 5330 211.37 459 213.09 4831 215.17 2257 218.67 12760 219.94 455100 221 1551 224.5 1225 226.97 296800 228.78 7247 229.37 2232 232.93 1527 236.71 2600 237.97 270 240.61 1189 241.49 1605 242.48 2117 245.08 485000 247.26 3663 248.29 3380 252.8 1379 256.45 854 258.68 396 260.78 10390 261.4 2823 263.11 17110 270.74 17490 271.39 16010 277.73 960 286.29 3676 288.95 206200 289.58 10220 299.4 4026 304.64 1546 306.96 4715000 END IONS BEGIN IONS SPECTRUMID=273 NAME=16-F2t-PhytoP-SDA (LMFA02030077) SMILES=C(CCCC/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CC)(=O)O FORMULA=C18H30O5 INCHI=InChI=1S/C18H30O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h4,6,10-11,13-17,19-21H,2-3,5,7-9,12H2,1H3,(H,22,23)/b6-4-,11-10+/t13-,14-,15+,16-,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=325.2000 COLLISION_ENERGY=18 RTINSECONDS=1.16 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=142 56.32 1509 57.1 5935 58.29 4174 58.85 59510 60.86 5073 62.91 748 67.09 5912 68.42 6212 69 32490 70.78 146000 72.92 4468 78.97 3170 80.75 56850 82.82 88660 84.83 149600 86.82 8703 91.15 3589 92.98 58530 94.91 16880 96.9 81080 99.12 15460 100.88 4117 101.86 758 102.96 4543 104.94 12170 105.62 1301 107.5 1714 108.86 45280 110.99 99780 112.59 5101 113.38 3628 114.45 3445 117.31 3527 119.19 10730 120.96 24660 121.72 337 122.92 104700 124.87 76760 126.88 46650 128.85 4665 129.36 888 130.63 7604 131.32 3149 132.18 5593 133.04 87770 135.04 16700 136.63 19690 137.33 10440 138.34 23120 139.09 32520 140.58 5196 141.37 28650 142.93 167500 144.85 1055 145.42 5694 146.77 5094 147.38 2080 148.04 2215 148.82 64120 149.51 5954 150.9 58480 153.13 8660 154.67 27290 156.62 22090 157.56 1293 158.53 50190 159.54 3554 160.98 65080 162.15 13000 162.87 49330 163.54 45040 165 101500 166.1 2098 166.81 7554 167.45 3332 168.82 38870 171.38 3052 172.93 178400 173.57 16070 174.96 45980 175.58 14490 176.52 12810 177.15 42380 178.91 238800 179.46 12730 181.46 883 182.5 8356 183.28 25130 184.91 351400 186.97 375700 189.11 120000 191.06 116800 192.94 53460 193.55 13250 194.96 224700 198.83 21980 201.02 204100 202.71 2130 203.38 9479 204.97 431100 206.97 496600 208.41 14620 209.33 5765 211.12 12540 213.09 615 214.78 18740 217.03 59760 219.02 921800 220.91 48850 221.5 741 223.02 560300 224.86 38460 227.09 627600 231.02 674400 232.95 186000 235 378300 237.05 40320 237.72 1971 243.04 30480 245.05 860300 247.11 6936 249 868900 250.89 48400 252.15 17550 252.96 137500 256.99 5466 258.73 9152 259.37 1105 261.06 177300 262.96 2067000 266.93 256500 271.01 1345000 277.14 3039 278.82 26560 279.63 5905 280.93 4387000 285.1 1664 287.06 21510 288.93 1080000 296.58 4933 306.98 1130000 324.95 22080000 END IONS BEGIN IONS SPECTRUMID=274 NAME=16-HOTE (LMFA02000477) SMILES=C(CCCC/C=C\C/C=C\C/C=C\C=C\C(O)CC)(=O)O FORMULA=C18H28O3 INCHI=InChI=1S/C18H28O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5-6,8-9,11,13,15,17,19H,2,4,7,10,12,14,16H2,1H3,(H,20,21)/b5-3-,8-6-,11-9-,15-13+ ADDUCT=[M-H]- PEPMASS=291.2000 COLLISION_ENERGY=18 RTINSECONDS=6.19 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=152 54.88 28170 56.84 80790 57.78 5880 58.86 735800 63.14 3227 64.91 16980 66.38 14940 66.93 86570 68.39 3058 69.11 13680 70.91 1159000 72.64 1495 76.77 8155 78.29 2799 78.95 1138 80.92 145800 82.87 272800 84.87 53750 87.05 2994 90.45 8439 91.03 31050 92.78 207900 93.88 1338 94.42 3840 94.95 131000 96.88 348700 98.93 27620 99.99 2952 103.94 7649 104.96 83040 106.97 361300 109.02 192100 110.87 96740 111.41 3655 112.53 26330 113.38 7055 114.93 7924 116.86 188000 118.28 2926 119.02 57880 121 427000 123 156200 124.71 1809 125.31 17770 126.2 246 126.98 26710 127.71 1642 128.8 4594 129.56 4329 130.37 7469 131.16 21080 132.2 1092 132.95 203600 133.78 1013 134.97 1292000 135.97 4490 136.54 6840 137.09 87620 138.9 17490 139.65 6038 140.99 35780 142.57 1354 145.01 26210 146.16 9346 147.02 248500 148.1 2354 148.93 227600 152 15310 153.04 57150 155.01 121600 156.58 7416 157.08 32960 158.91 87180 159.59 5041 160.53 9239 161.03 288500 162.14 5787 162.97 479700 165.15 12460 165.89 8797 166.45 3747 167 59030 167.96 2843 169.1 26550 170.92 32590 171.91 572 172.92 37620 173.87 12510 175.01 1553000 176.91 229800 178.55 6899 179.08 54220 180.45 8863 180.99 182100 183.54 901 184.77 14300 185.3 1122 185.86 6369 187.7 592 189 2989000 191.02 75750 193.04 123100 193.66 1299 195 296500 196.94 93020 197.47 8592 198.86 33560 199.76 4188 200.93 133400 201.52 3208 203.01 31360 204.85 19550 205.39 9886 207.02 250400 209.42 1530 212.74 11190 213.4 4602 215 159500 215.59 4334 217.03 169300 218.97 222300 219.61 5037 221.87 4725 223.23 1300 225.05 5624 229.06 3707000 230.28 1766 230.81 47350 233 2641000 234.55 1259 235.08 222600 237 36910 244.96 78820 245.49 2227 247.09 256800 248.19 2508 248.94 1254 252.8 16820 255.01 162200 255.66 4052 256.77 539 257.45 1484 261.47 1168 262.01 1489 271.55 799 272.98 2581000 275.23 5059 276.18 1342 288.39 4383 288.96 156500 289.52 6633 290.97 3093000 END IONS BEGIN IONS SPECTRUMID=275 NAME=16-HOTrE (LMFA02000476) SMILES=C(CCCCCCC/C=C\C/C=C\C=C\C(O)CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5,9,11,13,15,17,19H,2,4,6-8,10,12,14,16H2,1H3,(H,20,21)/b5-3-,11-9-,15-13+ ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=18 RTINSECONDS=6.96 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=147 54.59 4006 55.13 5857 56.86 27520 57.63 555 58.79 556700 66.39 1760 67.07 11670 68.97 9332 70.86 691800 72.48 776 73.15 1566 79.96 8549 80.56 10730 81.16 7385 82.86 206500 84.46 5978 85.26 16290 86.52 11360 90.89 12940 92.51 14240 93.16 40710 94.67 32640 95.2 4838 96.88 147200 98.48 5550 99.1 21110 100.6 8077 101.12 327 103.25 1984 104.08 1934 105.04 12050 105.83 3950 106.99 31560 108.82 43610 109.37 3393 110.88 15280 112.76 22320 113.39 3507 113.92 9888 115.31 2558 116.96 8796 118.89 5836 120.56 5136 121.11 40930 122.98 57030 123.49 1484 124.88 8953 125.99 5519 126.78 36360 127.43 1893 128.16 3442 130.46 3018 133.91 522 135 53510 136.91 138200 137.46 2434 139.08 9167 140.07 179 140.93 37110 146.18 1898 146.84 3266 147.67 5354 148.43 6477 148.97 49020 150.38 305 151.29 11770 152.34 1752 153.15 8546 154.51 5096 155.05 43290 157.02 91 158.52 3701 160.84 16750 161.5 1601 162.44 5851 162.97 209300 165.26 13540 166.03 7477 166.87 26550 167.91 21030 168.85 11180 169.35 817 170.58 5241 171.09 6262 172.58 15230 173.42 5441 174.88 17560 176.97 988200 179.7 4349 180.78 13920 181.29 9835 182.23 28650 183.1 107900 185.16 432 185.85 1958 189.05 71050 191.06 1140000 194.25 1093 194.96 19780 196.08 12110 196.96 58270 198.96 1384 199.53 1460 200.86 6409 201.56 1447 202.99 161500 204.98 78740 205.5 436 206.12 714 206.85 1640 207.49 1739 208.96 519300 211.35 3189 214.7 3685 217 362700 219.08 322700 220.97 141200 222.7 15440 223.39 7734 224.5 1453 227.2 781 228.48 1268 231.09 2485000 233 334300 235.03 17740000 237.09 174900 238.82 19230 240.71 4136 243.28 4433 244.99 15600 246.7 3008 247.3 14360 250.12 1846 250.95 2724 252.37 1155 254.92 16170 257.06 299500 258.98 30110 263.22 267 264.94 9269 270.75 1962 272.96 162800 275 19230000 288.26 2347 290.54 2124 291.1 49010 293.01 10720000 END IONS BEGIN IONS SPECTRUMID=276 NAME=17-HOTrE (LMFA02000478) SMILES=C(CCCCCCC/C=C\C/C=C\C/C=C\C(O)C)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,7,9,13,15,17,19H,4-6,8,10-12,14,16H2,1H3,(H,20,21)/b3-2-,9-7-,15-13- ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=18 RTINSECONDS=6.69 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=103 55.01 747 56.84 41030 58.77 90030 61.72 947 66.69 5437 68.92 3546 70.88 28710 79.89 4155 80.83 10400 82.75 42330 83.37 2375 84.9 3253 86.49 713 91.07 5621 92.46 2413 93.01 20130 94.77 6021 96.89 36440 98.7 15640 105.06 3123 106.95 2944 108.79 9707 112.12 1770 112.9 572 114.73 3503 116.76 7267 119.22 2272 120.72 1932 121.3 10880 122.55 1606 123.05 8066 126.6 1646 127.28 7036 129.24 3108 130.64 1240 133.01 4584 134.09 1383 134.9 14000 135.51 5634 137.01 9488 138.6 948 140.42 7616 141.21 12220 147.03 4635 148.72 6053 149.3 12250 150.89 28770 152.99 3610 154.26 926 154.91 13850 156.71 6398 159.16 4382 166.41 9228 167.94 427 174.55 5713 175.31 25560 176.92 241200 178.36 1620 181.94 25120 182.7 5717 185.23 3628 186.79 2694 189.44 430 194.03 864 194.73 10150 195.57 6853 196.98 19610 202.71 9090 203.4 5609 204.95 101400 208.47 1326 209.03 11520 211.26 2087 215.02 1461 216.54 844 218.78 32630 219.96 6961 222.96 84370 223.6 3111 225.26 801 226.82 1393 228.56 1084 231.06 459600 234.99 26450 239.2 23500 241 1299 245.53 2157 246.97 57020 249.03 3950000 250.98 36550 251.71 7124 255.33 3086 257.07 50280 258.52 2951 259.1 316 261.16 2875 265.31 9526 273.5 8654 275.02 4024000 277.19 3169 290.55 5619 291.14 50590 292.99 2571000 END IONS BEGIN IONS SPECTRUMID=286 NAME=6(Z),10(E),12(Z)-9-HOTrE (LMFA02000440) SMILES=C(CCCC/C=C\CC(O)/C=C/C=C\CCCCC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8-9,11-12,14,17,19H,2-5,7,10,13,15-16H2,1H3,(H,20,21)/b8-6-,12-9-,14-11+ ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=18 RTINSECONDS=7.5 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=120 56.88 154400 58.1 3968 58.79 174500 61.98 1633 66.63 6068 67.18 5464 68.28 6166 68.89 72790 70.75 52760 71.32 1361 75.19 1383 79.59 8553 80.37 28040 81.23 28000 82.9 141700 84.54 10010 85.19 20300 86.54 1020 87.32 2091 92.77 11700 93.51 2707 94.95 39740 96.84 75100 97.46 5117 98.87 29800 101.16 7312 103.01 375 104.82 11530 105.64 3192 106.84 11370 107.41 928 108.19 2345 108.86 13690 109.59 2337 110.93 16120 112.95 33270 118.53 3027 119.23 3843 120.91 44520 121.5 2173 123 1301000 124.95 724200 126.09 1492 126.84 7511 128.8 2177 131.31 340 134.94 8265 136 2565 136.52 1942 137.14 10840 138.51 4552 139.08 342300 140.98 14150000 143.47 1585 145.2 4491 147.25 4573 148.54 1360 149.08 78130 150.99 857200 152.16 1639 152.94 90980 155.03 58810 156.98 5188 158.53 2049 161.53 3754 163.02 13250 163.83 22240 164.39 7099 164.94 110800 166.96 399500 168.93 4651000 173.25 4466 175.01 5115 177.07 368800 178.92 31500 180.98 28610 181.55 2278 182.45 5714 183.12 5143 184.9 468600 188.95 8336 189.54 1617 190.71 4861 194.96 136200 195.52 7585 196.97 117200 200.51 1073 201.34 3580 202.61 7010 203.16 52770 204.96 11280 207.04 8223 207.57 1727 209 4512 215.49 1040 218.92 35970 222.89 60360 223.53 5437 228.48 1823 231.08 870700 233.4 19880 234.88 7370 237.08 114600 237.6 5394 239.29 1554 246.03 1700 246.99 125500 247.63 1328 249.01 1083000 254.97 3129 257.03 159100 259.78 3173 262.92 8049 263.47 4221 265 1323000 268.61 1159 270.75 1146 275.02 3823000 291.03 30150 293.01 13520000 END IONS BEGIN IONS SPECTRUMID=277 NAME=18-HOTE (LMFA02000479) SMILES=C(CCCC/C=C\C/C=C\C/C=C\C/C=C\CCO)(=O)O FORMULA=C18H28O3 INCHI=InChI=1S/C18H28O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5-8,11,13,19H,3-4,9-10,12,14-17H2,(H,20,21)/b2-1-,7-5-,8-6-,13-11- ADDUCT=[M-H]- PEPMASS=291.2000 COLLISION_ENERGY=18 RTINSECONDS=6 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=157 54.88 6921 56.42 1130 56.95 14430 57.82 1371 58.82 590900 64.87 10640 66.87 70760 68.89 81250 70.21 1646 70.84 125700 72.87 2152 76.86 325 78.82 10340 79.88 626 80.86 110700 82.89 154400 84.76 20680 85.35 2917 86.12 902 87 8577 88.64 1265 90.87 54640 92.8 92920 93.32 3814 94.89 71120 96.39 2353 96.98 75600 98.85 16190 100.73 6879 103.78 5380 104.39 8215 105.05 63360 106.06 2132 106.96 226000 107.96 1577 109 94700 110.4 1125 111.03 38200 111.97 4347 112.97 3058 113.87 1693 115.43 582 116.93 80860 118.9 74650 120.13 2599 120.98 243900 122.93 112700 125.21 31070 127.15 19190 128.14 971 129.19 12670 131.02 13150 132.06 3404 132.97 127900 133.94 6546 134.99 240400 137.04 62340 138.59 3068 139.16 19810 139.91 6956 140.79 46340 141.41 6622 143.03 8092 144.93 14020 145.46 4526 147.04 109000 147.71 5194 148.53 4858 149.05 199800 150.58 3326 151.26 11820 151.98 5804 152.86 35050 153.99 2541 154.71 29040 155.33 5717 157.29 821 158.05 3736 158.92 61730 160.93 98680 161.49 2316 163.01 522900 164.97 251 166.2 2573 167.63 8964 168.33 4501 169.14 32830 170.54 178 171.05 16220 172.99 27540 173.88 6576 174.98 871200 176.79 145700 177.35 41370 178.4 832 179.02 22120 180.06 5223 180.79 21260 183.06 19740 184.08 488 184.92 10290 188.95 197900 191.05 234800 192.41 536 192.93 25130 193.45 1360 194.95 234400 196.52 9385 199.03 25940 199.89 10440 200.72 31450 201.34 25820 202.91 14650 203.43 1246 204.46 6508 205.09 47900 207.01 67330 207.52 3127 209.02 108600 211.29 2650 212.96 5833 214.93 22200 217.07 1359000 218.9 37780 219.55 6596 221.19 535 222.24 2257 225.08 18130 227.21 895 229.07 2075000 232.78 28610 233.34 2636 235.06 246600 236.97 36810 237.53 1494 241.1 13950 242.37 3254 243.01 145600 244.42 4429 244.99 350100 247.1 645000 249.16 985 251.52 2210 253.02 26450 253.53 305 255.02 216400 256.61 5143 258.98 63270 259.64 1794 261 1888000 262.96 470900 272.98 2169000 275.39 1364 277.94 856 288.56 4356 289.07 124800 290.97 3386000 END IONS BEGIN IONS SPECTRUMID=278 NAME=18-HOTrE (LMFA02000480) SMILES=C(CCCCCCC/C=C\C/C=C\C/C=C\CCO)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,11,13,19H,3-4,6,8-10,12,14-17H2,(H,20,21)/b2-1-,7-5-,13-11- ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=18 RTINSECONDS=6.78 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=127 56.54 3279 57.09 6942 57.81 2964 58.34 23510 58.92 135100 59.91 482 60.91 5940 67.06 3884 69.29 2555 70.87 35230 72.04 6018 79.74 11730 80.37 2420 81.2 17670 82.79 29740 84.82 218 86.52 467 87.1 6608 90.63 14510 91.3 3708 92.48 4932 93.09 14440 95.13 1502 96.73 35220 97.39 321 98.61 12260 99.28 2749 104.88 1666 106.4 994 106.94 13260 107.63 2323 109 18530 110.17 1596 110.67 10310 111.33 9203 112.52 870 113.75 1635 115.02 6452 118.67 6736 119.25 1786 120.91 21340 122.95 16200 125.03 9642 125.7 3733 126.35 2027 126.91 21400 129.13 9707 131.22 5225 132.6 2534 134.42 1606 135.18 29490 137.71 588 139.14 16000 140.79 12000 141.36 7695 147.96 6786 148.79 5581 149.35 12990 151.03 2372 152.08 3720 153.5 7783 154.73 7735 155.43 2794 157.11 5655 158.53 1651 161.42 2848 162.78 36110 164.39 5661 164.99 5633 166.02 7619 167.17 8091 167.82 4192 169.53 707 174.85 5988 176.93 185700 177.49 8010 179.03 1100 179.77 5948 182.15 35420 183.11 29890 187.05 1116 189.4 10750 190.55 3945 191.16 54810 191.96 4653 194.65 14250 195.28 14420 196.2 6843 196.94 34990 197.49 7643 200.62 3443 201.34 8747 202.89 33510 203.44 719 204.99 4128 205.5 3164 207.85 16200 208.98 7553 209.56 9865 214.84 1631 215.35 2674 216.96 32440 219.03 203500 223.03 1546 224.47 1787 229.35 487 231.03 613400 232.93 9885 236.44 14660 237.07 99930 239.19 7496 245.01 110100 246.58 5415 247.13 67460 252.29 210 254.97 8917 256.9 120400 258.73 535 259.36 2441 260.9 81610 263.03 3635000 265.02 460900 272.95 45310 274.99 5987000 289.31 6240 291.05 155600 293 7295000 END IONS BEGIN IONS SPECTRUMID=279 NAME=3(Z),6(Z),12(Z),15(Z)-9,10-DiHOTE (LMFA02000438) SMILES=C(C/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C18H28O4 INCHI=InChI=1S/C18H28O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7-12,16-17,19-20H,2,5-6,13-15H2,1H3,(H,21,22)/b4-3-,10-7-,11-8-,12-9- ADDUCT=[M-H]- PEPMASS=307.2000 COLLISION_ENERGY=18 RTINSECONDS=4.58 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=123 52.67 1052 54.94 3463 56.61 42350 57.78 561800 58.69 1211000 62.96 2139 66.89 30150 68.76 27030 70.38 7826 70.92 169900 71.91 4003 72.85 2473000 78.62 6523 80.1 28540 80.83 100700 82.15 3409 82.8 52040 83.97 92950 84.88 239300 86.4 2162 86.96 7637 90.82 3292 92.66 79370 93.19 23560 94.92 310500 96.83 41570 98.43 34710 99.03 98500 101.18 10190 104.7 3226 105.63 38590 106.97 196000 107.82 2623 108.43 9478 108.97 176200 110.01 19510 111.09 56490 111.91 9097 112.7 11670 115.28 2248 116.87 141300 119.01 55050 120.08 53670 121.06 99460 122.51 3280 123.04 79300 123.58 4382 124.18 32800 124.98 291400 130.97 313700 133.1 134100 135.01 1357000 136.12 11370 137.01 277700 137.82 8753 138.99 1676000 140.96 1957 142.96 11510 144.88 2948 147.03 213200 149 2308000 150.15 3051 150.97 119000 151.76 4480 152.98 1639000 154.02 5599 154.7 1755 155.28 1034 156.78 16080 157.5 7546 158.76 583 159.71 7495 161.18 9114 161.82 3289 162.73 11580 163.38 6981 164.57 8111 165.13 43210 166.96 3172000 168.74 108600 169.37 46430 170.83 4146 171.34 2894 172.99 20620 174.24 502 174.98 122 175.58 1817 176.86 26520 180.12 37430 181.24 2740 185.11 5938 185.71 1021 187.91 4195 189.03 76470 190 2864 190.94 13630 191.57 5426 194.98 7039 198.25 2759 201.29 8149 206.59 5183 208.71 2229 217.05 981 222.81 24640 223.33 4482 227.04 254800 228.77 13850 231.21 1766 233.08 623 236.67 6003 238.7 14700 241.26 692 245.08 262300 248.59 179 253.03 2176 260.83 3076 263.02 16450 268.55 2583 270.88 11800 287.28 211 288.92 14970 289.62 3148 307.04 460900 END IONS BEGIN IONS SPECTRUMID=280 NAME=3(Z),6(Z),9(Z),12(Z)-15,16-DiHOTE (LMFA02000452) SMILES=C(C/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C18H28O4 INCHI=InChI=1S/C18H28O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h4-7,10-13,16-17,19-20H,2-3,8-9,14-15H2,1H3,(H,21,22)/b6-4-,7-5-,12-10-,13-11- ADDUCT=[M-H]- PEPMASS=307.2000 COLLISION_ENERGY=18 RTINSECONDS=4.12 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=153 54.31 9149 54.83 76050 56.85 1217000 58.86 750800 60.89 429 66.85 52070 68.35 11020 68.86 70720 70.53 14440 71.03 152600 72.83 53940 78.49 2279 79.1 2068 80.77 34510 81.32 6916 82.65 32430 83.27 7620 84.86 2235000 86.86 13020000 90.6 20830 92.97 190700 94.69 150500 95.35 20410 96.84 136700 98.38 1812 98.97 35060 100.97 859000 102.93 5599 103.81 4450 104.66 16780 105.3 11510 106.96 772000 108.97 80000 110.47 31230 111.14 32500 112.14 43590 113.07 41240 115.13 18120 117.08 22630 118.61 11210 119.13 133200 120.98 901700 122.47 6342 123.02 45030 123.96 30450 124.67 33020 125.27 11660 126.94 13020 129.39 3584 130.61 9968 131.42 1836 132.98 288100 134.02 2055 134.93 98060 137.27 2325 139.03 35360 142.95 18050 145.07 37520 147.07 147400 149.07 281600 150.58 462 151.32 6604 152.75 66060 153.38 9397 155.28 13590 156.68 4783 158.75 73980 160.75 38400 161.32 9381 162.66 13650 163.31 26060 164.42 954 166.72 20760 167.36 12780 169.27 600 170.72 16780 172.94 173400 175 5668000 176.66 16380 177.28 25050 178.73 29590 182.04 3059 182.85 92600 184.45 4889 185.1 5254 186.92 451600 188.66 27630 189.38 1372 190.76 3928 191.32 12230 192.8 22710 193.44 5766 195.54 2853 196.76 6704 198.6 22230 200.65 31120 201.26 10480 202.6 18240 203.3 38180 205.04 165500 208.44 14270 209.26 10940 212.97 1965 213.72 17770 214.6 19120 215.58 12850 216.64 37530 217.22 10530 219 947900 221.11 52450 221.76 5538 222.59 10630 223.29 2879 225.31 8037 227.03 803000 228.82 13370 229.45 1151 230.98 119000 232.47 5890 233.07 15070 234.57 4790 238.92 7387 241.53 8243 243.07 44520 245.14 151800 246.6 37340 247.13 6985 249.13 125400 250.88 5884 252.98 10730 256.36 873 258.58 3241 260.45 2745 261.19 13680 262.48 6302 262.99 32970 266.74 92260 268.82 6455 270.89 57800 272.07 3415 277.23 1764 279.14 566 285.07 2319 286.61 60410 287.25 14540 288.84 164900 289.5 26180 294.16 1770 302.5 1710 303.41 1657 304.9 41220 305.4 820 307 1311000 END IONS BEGIN IONS SPECTRUMID=306 NAME=6(Z)-10-oxo-HOME (LMFA02000428) SMILES=C(CCCC/C=C\CCC(=O)CCCCCCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h6,9H,2-5,7-8,10-16H2,1H3,(H,20,21)/b9-6- ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=26 RTINSECONDS=9.6 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=107 54.06 875 54.97 157 56.87 1116000 58.89 133600 63.15 3311 64.69 793 66.91 11010 68.81 48690 70.82 101200 79.27 717 79.81 10120 80.79 36380 81.32 1274 82.35 2748 82.91 118700 84.87 16880 86.78 6547 92.83 14420 94.26 4703 94.96 42530 98.87 6594 101.18 4963 102.58 299 106.24 1230 106.88 14810 108.95 412800 110.75 10950 111.3 963 111.99 253 112.97 10530 113.53 1780 116.9 1911 119.02 6865 120.24 692 120.98 9896 124.56 592 125.09 5662 127.02 368700 133 2190 133.79 1219 134.61 11340 135.26 3798 135.88 1796 136.99 586500 139.03 954700 140.9 3526 141.49 4215 146.78 3128 150.99 10340 153.04 137100 155.02 5934000 157.6 255 159.22 1985 161.01 7036 162.44 2967 163.06 4947 163.83 8608 164.95 49870 165.77 2380 167.01 176500 168.59 5671 169.19 7226 170.53 10110 172.68 1419 173.28 928 175.21 248 176.78 6687 179.4 1278 179.95 295 181.04 181600 184.78 2178 188.48 743 191.52 2728 192.72 2859 193.6 11810 195.02 5041 196.97 10110 197.49 1161 200.64 1930 205.14 6283 205.84 1028 214.63 1855 220.98 8721 221.48 1630 223.13 56260 223.64 1686 224.52 4387 228.74 1209 230.79 3194 233.31 1817 235.57 5545 237.85 1770 240.97 2239 246.2 737 247.82 1241 248.67 4916 249.28 28860 251.13 451800 252.06 3215 253.27 963 254.64 8964 257.26 1909 259.13 10030 274.4 203 277.01 117300 292.93 485 295.02 2678000 END IONS BEGIN IONS SPECTRUMID=282 NAME=3(Z),9(Z),12(Z),15(Z)-6,7-DiHOTE (LMFA02000437) SMILES=C(C/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C18H28O4 INCHI=InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-13-16(19)17(20)14-11-12-15-18(21)22/h3-4,6-7,9-12,16-17,19-20H,2,5,8,13-15H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,12-11- ADDUCT=[M-H]- PEPMASS=307.2000 COLLISION_ENERGY=18 RTINSECONDS=5.14 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=105 54.62 7528 56.64 3571 57.18 4406 57.8 190600 58.48 2795 64.49 4535 66.69 13450 67.28 3789 69.23 1517 70.26 3813 70.93 20850 71.83 1144 72.89 402100 76.5 416 77.42 5557 79.63 5328 80.87 17750 82.39 1272 82.95 28680 83.73 1088 84.94 19130 93.01 27840 94.84 275100 96.9 68230 98.6 28100 99.31 10130 101.24 2020 105.57 5088 106.82 11900 107.49 12610 108.76 36480 109.35 4708 110.87 70320 111.46 15190 112.89 771100 118.84 9879 119.37 982 120.84 151300 122.84 3114 124.38 2660 124.92 48070 131.87 7120 132.53 2764 133.08 12000 134.4 14550 135.02 41210 136.31 4040 136.94 16230 138.49 1025 139.07 8322 141.32 9090 142.39 1244 146.18 10560 147.08 9238 149 416400 150.42 2109 157.11 1666 157.88 2617 158.8 14470 159.49 8248 160.29 724 160.99 1952 161.59 3940 163.25 6500 165.1 6646 166.78 2007 169.35 2540 171.09 18250 176.93 45940 177.8 2362 179.07 5249 184.49 3116 185.06 755 186.73 11850 188.97 617900 190.72 3663 194.77 870 202.67 5234 207.32 34020 208.17 15530 211.06 4148 220.49 4550 221.12 904 222.8 8516 224.69 2874 226.39 1675 227.54 9242 228.95 2169 232.66 2106 233.39 1199 238.62 13300 240.89 1416 245.06 79300 245.69 1538 247.3 3340 248.82 5969 260.68 1982 263.32 5436 267.33 1161 270.77 8227 279.04 5229 286.25 10970 287.93 4009 289.31 3569 307.09 28320 END IONS BEGIN IONS SPECTRUMID=283 NAME=5(6)-EpODE (LMFA02000462) SMILES=C(CCCC1OC1CC/C=C\C/C=C\CCCCC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(21-16)14-12-15-18(19)20/h6-7,9-10,16-17H,2-5,8,11-15H2,1H3,(H,19,20)/b7-6-,10-9- ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=15 RTINSECONDS=9.25 (trans) CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=110 51.65 1265 54.72 30890 56.82 16510 58.32 3241 58.84 5866 65.2 1567 66.5 7639 67.15 16780 68.66 7468 69.22 1266 70.48 1387 71.01 28110 71.64 12690 72.38 11690 72.99 7055 80.41 972 80.95 22440 82.93 551700 83.95 1127 84.95 363700 86.83 481700 92.71 5506 95.06 32440 96.41 1422 96.95 131500 97.86 418 98.91 1305000 100.46 812 101.01 2243 103.25 753 105.3 2187 106.69 3502 107.74 609 108.56 6286 109.11 19520 109.8 3066 110.38 366 110.91 27220 111.58 959 112.24 2304 112.96 11800 113.5 1366 114.91 94020 118.74 1748 122.81 5328 123.4 2636 124.8 22000 125.42 4175 126.95 52540 127.47 809 129.19 38 132.68 1103 135.11 1443 137.04 1929000 139.01 25260 142.84 31640 150.02 2978 150.98 107100 152.08 378 152.86 8523 153.93 1940 154.62 1194 159.18 2206 160.45 7 163.36 13650 164.57 10990 165.08 271300 168.47 2892 172.43 723 174.38 1814 175 77940 175.54 2657 177.03 94430 178.55 6676 179.11 337 181.26 822 182.97 4015 183.65 232 186.83 5713 187.55 2227 190.86 12060 192.99 1592000 195.32 1323 196.67 1179 200.5 2452 201.08 16070 202.94 1487 206.83 3969 207.46 2040 212.98 3762 215.22 5560 216.25 1929 218.53 3110 219.13 122600 222.69 555 227.29 187 230.55 4985 231.12 89580 237.03 548000 244.57 2127 246.9 67 247.44 978 249 188700 251.12 3594 254.5 458 257 23330 260.58 1149 265.12 4710 274.99 125300 293 1547000 END IONS BEGIN IONS SPECTRUMID=284 NAME=5(E),9(Z),12(Z)-7-HOTrE (LMFA02000447) SMILES=C(CCC/C=C/C(O)C/C=C\C/C=C\CCCCC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-13-16-18(20)21/h6-7,9,11-12,15,17,19H,2-5,8,10,13-14,16H2,1H3,(H,20,21)/b7-6-,11-9-,15-12+ ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=18 RTINSECONDS=7.78 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=91 56.8 18650 58.86 370000 66.89 4589 68.81 86890 70.72 26740 72.62 3380 78.79 12030 79.74 4022 81.17 459 82.6 4949 83.2 7531 84.57 818 85.1 19610 86.13 967 86.69 4945 87.29 272 94.91 37200 96.91 1106000 98 546 100.39 332 101.02 3910 102.53 2172 104.63 703 105.86 460 107.1 6640 107.92 650 109.08 9116 111.15 9165 112.94 2158000 116.47 2177 119.19 1696 120.56 924 121.1 8467 122.92 27160 123.81 4417 126.82 7140 128.57 3869 129.17 7534 130.15 1357 130.91 3937 135.1 5676 136.94 2647 138.84 9158 140.96 4104000 149.02 40100 151.04 600200 152.56 1278 153.24 3609 154.94 2048 156.95 45590 159.24 2014 160.95 11270 161.5 3253 162.99 8735 168.3 1419 174.02 668 174.85 4904 175.47 2256 177.03 452000 179.07 153700 180.66 3796 182.45 390 189.15 6381 190.01 2355 190.66 4871 194.39 2717 195.11 86830 198.7 2138 202.91 224800 205.5 1990 209.19 4156 211.44 650 217.23 118 224.82 6385 231.07 659400 233.87 565 237.35 387 239.12 1082 242.31 2304 246.54 462 247.04 1519 248.67 29370 249.22 82040 255.08 575 256.87 31640 257.5 3657 264.8 11600 265.5 2087 274.98 555400 291.16 11460 292.99 2476000 END IONS BEGIN IONS SPECTRUMID=285 NAME=5,6-DiHODE (LMFA02000461) SMILES=C(CCCC(O)C(O)CC/C=C\C/C=C\CCCCC)(=O)O FORMULA=C18H32O4 INCHI=InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(19)17(20)14-12-15-18(21)22/h6-7,9-10,16-17,19-20H,2-5,8,11-15H2,1H3,(H,21,22)/b7-6-,10-9- ADDUCT=[M-H]- PEPMASS=311.2000 COLLISION_ENERGY=18 RTINSECONDS=6.43 (erythro) CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=145 52.75 221 53.25 1497 54.79 71110 56.77 84930 57.72 95420 58.84 708500 60.77 6757 65.06 1511 67 13220 68.92 113300 70.89 2892000 72.86 1065000 78.78 1711 79.76 13000 80.91 150200 82.89 976600 84.88 741900 86.88 1011000 92.87 2979 93.91 2515 94.93 175000 96.88 202100 97.68 2053 98.9 3425000 100.9 7927000 102.96 1060 106.22 567 106.89 28430 108.96 206100 110.92 101200 111.54 6461 112.16 4100 112.75 46530 114.98 5107000 116.88 4884 120.31 792 121.01 20430 122.25 2908 122.97 70180 123.77 12590 125 84470 125.67 7986 126.93 490600 128.95 135700 134.54 17580 135.15 34880 137.08 1225000 139.07 43890 140.55 6032 141.17 47000 141.7 1757 142.65 10280 143.42 41920 144.96 3487000 146.74 4854 147.26 284 147.79 2801 148.99 29540 150.25 5841 150.99 166000 152.5 1495 153.09 7546 154.67 10040 155.47 2430 156.07 559 157.38 1703 158.3 1137 159 16870 159.95 2777 163.05 13840 163.56 1707 165.02 714200 166.12 2926 166.96 96800 167.75 1614 168.92 8396 169.97 632 171.63 326 174.96 87460 175.5 9695 177.04 290500 179 88350 180.96 43270 183.29 1499 186.73 9372 188.86 3159 190.23 1017 190.96 75570 191.51 495 193.02 1811000 194.54 4118 195.09 119100 196.84 1154 197.4 2242 200.51 1704 201.05 31440 203.16 19770 204.19 1663 205.11 78450 205.71 155 207.5 927 208.51 218 209.13 26910 209.75 2134 215.07 1051 217.04 1236 219.05 166200 221.09 241000 222.25 11240 223.06 5243 223.67 8526 224.42 12030 227.61 609 228.99 140400 229.55 2943 231.13 834300 233.07 47290 235 32900 237.06 632400 239.54 3905 244.85 19870 245.44 5531 247.12 843600 249.08 706000 250.31 44 251.51 2091 252.99 4312 254.75 4882 256.62 2380 257.16 9185 263.14 23240 265.02 559100 267.66 286 272.98 33430 273.67 972 275.03 360600 276.62 1162 282.02 2536 290.95 33870 293 3577000 305.03 1385 306.5 1094 307.01 17820 309 2707000 311.01 40410000 END IONS BEGIN IONS SPECTRUMID=287 NAME=6(Z),11(E)-10-HODE (LMFA02000444) SMILES=C(CCCC/C=C\CCC(O)/C=C/CCCCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h6,9,11,14,17,19H,2-5,7-8,10,12-13,15-16H2,1H3,(H,20,21)/b9-6-,14-11+ ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=18 RTINSECONDS=8.21 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=113 54.6 7055 56.64 11890 57.17 978 58.38 4425 58.92 116200 60.65 726 64.1 1514 65.2 1143 66.96 424 67.51 913 68.87 8046 70.77 105900 71.28 3545 80.28 15900 80.96 6523 81.79 3995 82.87 306900 84.81 9517 85.35 1614 86.84 4337 88.65 647 94.85 28030 96.94 44390 98.92 10720 105.04 1162 107.27 1839 108.92 139400 110.52 20270 111.11 52800 112.58 3674 113.13 17330 114.79 4788 116.95 4811 118.58 5996 120.92 8198 121.54 2296 122.89 22890 134.92 41350 135.84 3553 137.03 532600 139.01 3345000 140.22 1202 141.01 134700 142.79 30110 143.43 5722 146.03 500 148.56 1108 149.12 4348 150.5 2329 152.97 125600 153.87 13670 155 10630000 157.18 2808 158.12 631 160.2 4855 160.97 4328 163.06 24140 163.57 284 164.91 166200 167.04 61580 168.78 11100 173.07 4773 174.49 1734 175.04 3044 176.99 6549 179.38 8932 180.53 8062 181.06 87070 182.95 5081000 192.7 2120 195.18 11810 197.47 7369 202.85 6898 203.73 4952 204.89 9678 206.47 4108 209.15 3216 211.3 3393 212.89 13610 213.46 2647 216.41 4919 218.6 8390 220.13 1458 221.05 28510 221.89 1326 222.58 4666 223.68 1707 228.74 1628 232.58 2215 233.11 120400 235.88 3230 237.3 2789 238.43 3779 239.39 2261 240.53 3974 241.08 2049 247.22 3329 249.09 592100 251.08 285400 252.77 1367 254.43 5637 257.3 1615 259.04 167900 259.68 1688 264.68 2550 265.39 986 266.53 11420 267.16 46950 272.32 646 274.93 17760 277.03 5033000 293.02 593400 295.01 55530000 END IONS BEGIN IONS SPECTRUMID=368 NAME=5S-HETE-d8 (LMFA03060005) SMILES=C(O)(=O)CCC[C@]([2H])(O)/C(/[2H])=C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1/i6D,7D,9D,10D,12D,13D,16D,19D ADDUCT=[M-H]- PEPMASS=327.0000 COLLISION_ENERGY=-20 RTINSECONDS=4.17 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=20 115.845 1848240.9 152.52 224029.2 184.76 392051.1 209.06 560073 210 336043.8 210.444 672087.6 241.08 280036.5 263.16 280036.5 264.12 3024394.3 264.44 448058.4 265.2167 13665780 266.88 448058.4 281.04 280036.5 283.16 728094.9 308.16 952124.1 309.2095 7280948.5 309.96 560073 327.0083 91403904 327.96 4536591 328.2 1792233.5 END IONS BEGIN IONS SPECTRUMID=288 NAME=6(Z),11(E)-10-oxo-ODE (LMFA02000445) SMILES=C(CCCC/C=C\CCC(=O)/C=C/CCCCCC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h6,9,11,14H,2-5,7-8,10,12-13,15-16H2,1H3,(H,20,21)/b9-6-,14-11+ ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=26 RTINSECONDS=8.62 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=105 52.95 2411 53.86 2159 54.91 4734 56.84 168000 58.86 193200 65.09 1643 67.08 12280 68.37 9516 68.95 38210 70.38 2326 70.89 83200 73.09 68 78.73 4904 79.89 207200 80.55 19050 81.09 10710 82.32 2700 82.95 309700 84.84 8713 88.52 3192 90.65 2201 91.23 879 92.74 23400 93.4 916 94.9 91230 96.89 84700 98.98 485 105.55 7329 106.24 10110 106.96 44040 108.93 443100 110.7 12700 111.31 7222 112.65 5914 113.23 7258 117.02 6023 119.01 28730 120.4 7486 121.2 20120 123.25 4212 124.96 34310 125.52 787 127.01 148700 132.47 2219 133.23 14140 134.5 16330 135.15 96410 136.99 1529000 139.03 556400 145.31 546 147.31 957 150.89 55040 151.44 3363 153.01 2221000 154.96 164100 158.46 11170 161.04 16190 161.92 3619 162.91 174500 164.35 8055 165.06 62030 167.29 3325 174.63 1416 175.55 6917 177.42 3163 178.36 6889 179.07 123700 180.75 48940 181.42 27520 182.05 668 183.11 11180 184.58 3911 191.22 8039 195.05 31680 196.95 15650 199 25330 200.26 1038 200.8 2304 201.31 1453 202.99 8123 206.52 2733 208.76 898 210.99 17900 215.15 246 217.48 9255 218.06 81 218.76 22460 223.24 524 227.04 1509 229.24 691 229.86 3157 231.02 12790 232.95 21090 244.66 6928 245.27 2597 247.35 12950 249.07 388700 251.28 1752 254.1 2088 254.75 4843 256.95 5078 274.58 6578 275.21 70930 291.12 5857 293 1587000 END IONS BEGIN IONS SPECTRUMID=289 NAME=6(Z),12(Z),15(Z)-9,10-DiHOTrE (LMFA02000439) SMILES=C(CCCC/C=C\CC(O)C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C18H30O4 INCHI=InChI=1S/C18H30O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7-8,10-11,16-17,19-20H,2,5-6,9,12-15H2,1H3,(H,21,22)/b4-3-,10-7-,11-8- ADDUCT=[M-H]- PEPMASS=309.2000 COLLISION_ENERGY=18 RTINSECONDS=4.85 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=152 54.64 16620 55.15 684 55.92 1497 56.58 16150 57.71 364500 58.83 527200 60.62 10970 67.02 14030 68.37 2651 68.93 44580 70.76 190200 72.86 1547000 74.97 1386 78.86 1023 79.63 5104 80.25 597 80.87 83430 81.54 5821 82.84 124600 83.84 12190 84.85 126000 86.86 36520 87.95 1758 90.42 5340 90.96 70120 92.79 61670 94.83 128300 96.01 1877 96.91 110900 97.78 2958 98.77 58670 99.32 2674 100.85 113300 101.4 856 102.71 1095 104.8 10770 105.41 1700 106.04 18340 106.93 79530 108.94 490500 110.69 43460 112.25 10860 112.85 20760 114.76 1038 116.96 38980 117.86 1093 118.51 3192 119.06 241900 120.48 14060 120.98 326300 122.98 352700 124.96 1611000 127.04 505200 128.74 809 129.34 672 130.93 101600 132.91 19100 133.58 783 134.94 280500 136.97 1460000 139.01 496500 140.97 11350000 142.92 181700 145.19 8187 145.77 3073 146.98 59910 149.03 788700 150.2 123300 151.07 107000 152.96 3515000 155.01 1503000 159 3576 160.53 8818 161.15 18500 162.15 6231 163.02 402800 164.85 63650 165.49 11380 166.92 1241000 168.94 3059000 170.96 4585000 173.85 3214 174.57 14480 175.09 226000 176.08 230 177.49 4814 178.27 6876 179.14 33960 180.92 1507000 182.33 88920 183.33 15380 184.4 1014 184.92 42590 186.52 3099 187.15 21840 188.9 12420 189.74 6178 191.07 42730 192.99 119800 194.99 34110 195.63 7985 196.9 45430 197.52 6961 198.93 7976000 200.24 7537 201.43 649 202.97 30040 203.95 3914 205.39 4361 209.63 2022 212.7 14720 213.38 5576 215.41 93 216.66 5310 217.41 6176 218.93 39420 220.3 2341 222.58 4200 223.49 2321 226.75 6000 229.03 1072000 231.09 14210 233.12 4591 233.67 1287 235.08 23740 236.69 4460 244.3 3395 244.99 6866 245.57 3812 247.09 373600 251.97 9882 252.89 602 255.04 60520 255.97 3038 257.05 1694 260.55 5819 261.09 3049 263.09 152200 268.26 1489 270.76 882 271.38 2118 272.99 1368000 275 1004 277.03 224600 279.08 3773 281.27 1033 288.28 2194 289.44 2015 290.98 3997000 300.65 1466 306.95 25590 308.98 12130000 END IONS BEGIN IONS SPECTRUMID=290 NAME=6(Z),12(Z)-10-HODE (LMFA02000443) SMILES=C(CCCC/C=C\CCC(O)C/C=C\CCCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h6,8-9,11,17,19H,2-5,7,10,12-16H2,1H3,(H,20,21)/b9-6-,11-8- ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=18 RTINSECONDS=8.15 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=76 54.39 1541 56.4 288 57.02 2195 58.92 30530 68.35 6060 69.03 18740 70.33 1454 70.87 23790 78.83 276 80.99 342 82.82 51860 85.06 6578 92.43 1380 94.89 6439 95.61 212 98.87 3806 108.55 31250 109.09 95640 110.93 4848 111.88 1638 112.4 462 115.33 4120 117.05 2212 118.51 1470 119.24 14050 120.95 32620 121.66 2543 123.02 9751 124.46 9025 126.57 2795 127.15 11040 131.23 3990 134.82 2580 135.36 1218 136.95 131000 139.01 1479000 141.92 3533 143.35 7183 149.54 1354 151.34 2189 153.1 21910 153.94 6490 154.97 2729000 156.72 2665 162.86 3156 164.99 237800 168.08 479 169.55 3530 170.81 4663 178.55 7726 179.08 2428 180.1 3829 180.76 14100 181.43 10170 182.95 19240000 186.7 10270 193.02 8436 194.52 3804 202.77 730 205.3 952 206.43 4915 219.1 1028 220.49 266 229.17 3344 232.84 23140 233.47 1238 236.46 4313 237.01 4798 249.02 16070 250.6 2512 252.65 1931 258.82 34050 259.53 2025 277 1689000 293.03 237800 295 33250000 END IONS BEGIN IONS SPECTRUMID=291 NAME=6(Z),12(Z)-10-oxo-ODE (LMFA02000442) SMILES=C(CCCC/C=C\CCC(=O)C/C=C\CCCCC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h6,8-9,11H,2-5,7,10,12-16H2,1H3,(H,20,21)/b9-6-,11-8- ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=26 RTINSECONDS=8.49 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=125 53.94 245 54.44 1306 55.1 4484 56.85 219400 58.26 12200 58.84 229900 63.32 277 64.29 437 66.83 14070 68.9 47460 69.76 2516 70.85 66330 72.9 1111 79.83 247800 80.95 70070 81.96 2042 82.85 434800 85.02 8491 89.17 544 90.47 666 90.97 7973 92.81 53300 94.93 90680 95.87 1776 96.9 101700 98.55 2772 99.13 19640 100.69 792 101.31 2996 103.07 1675 105.83 30820 107 53500 107.85 501 108.95 518400 109.84 1944 110.81 33050 111.36 350 115.27 772 117.44 843 118.91 43960 120.09 751 121.38 4652 122.6 9363 124.98 32530 127.02 177700 130.47 1267 131.28 2050 132.78 10230 134.88 134700 137.02 2106000 138.99 545500 139.85 2911 141.03 6322 144.94 21400 148.21 2241 148.9 7113 149.45 3728 150.38 1185 150.97 30220 151.51 3243 153 3025000 155 263400 156.88 381 157.69 1240 158.37 2439 159.03 735 161.48 4448 162.99 211400 164.91 84800 165.46 5745 166.45 1066 167.09 26780 170.58 2175 171.74 4624 173.76 2935 175.15 4273 177.07 2342 177.64 1022 178.4 7851 179.03 167700 180.99 86380 183.14 8842 184.51 7898 185.16 1043 186.68 3048 187.26 1760 189.51 1177 194.91 18930 195.48 1512 196.95 29630 198.9 28750 199.56 2029 200.22 164 203.02 12450 206.63 2651 207.14 10570 209.07 2864 210.7 12030 214.62 5243 215.52 2324 218.1 7502 219.13 18360 222.87 1822 223.45 2355 226.78 1486 229.3 6084 231.07 25950 232.87 21070 233.44 1258 236.86 3922 242.74 739 247.03 29030 247.66 1513 249.08 393700 250.52 1807 251.17 10610 257.04 22530 265.07 7152 272.8 18910 273.39 1273 274.96 96710 275.49 968 289.16 1643 291.2 4957 293.02 1951000 END IONS BEGIN IONS SPECTRUMID=752 NAME=(+/-)14,15-EpETrE (LMFA03080005) SMILES=C(/C=C\C/C=C\CCCC(=O)O)/C=C\CC1OC1CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=76 58.85 10000 59.2 5384.6154 67.0333 3846.1538 69.1 3076.9231 81.3 3076.9231 98.875 10769 99.1 3846.1538 99.4 5384.6154 113.071 113850 116.8 3076.9231 121.1036 76154 123.1 3076.9231 129.1 3076.9231 138.7222 10769 139.1 3846.1538 141 6153.8462 143 3076.9231 146.7 6153.8462 147.0375 10769 148.9586 40769 150.9545 13846 162.7 3076.9231 163.14 19231 166.9 3846.1538 172.9 4615.3846 173.2 4615.3846 175.091 410000 176.7375 6923.0769 177.02 6153.8462 177.3 6153.8462 178.9 3846.1538 179.3 3846.1538 181.3 3076.9231 189.1 10000 189.4 3076.9231 191.2 4615.3846 192.7 5384.6154 193.06 28462 193.4125 5384.6154 195.1 3076.9231 203.1465 97692 205.0577 60000 207.146 94615 219.0884 585380 220.9684 39231 232.6 4615.3846 233.08 10000 237.0286 32308 238.7625 5384.6154 248.7 8461.5385 250.6 7692.3077 251 3846.1538 251.3 3076.9231 252.73 10769 253.2 4615.3846 255.2429 7692.3077 257.1385 433080 258.5692 8461.5385 258.9 13077 259.3 13077 268.8769 28462 270.5 11538 270.9 26923 273.1 13846 273.3667 3076.9231 274.9214 40000 275.3926 149230 277 3076.9231 278.9198 203080 283.1 10000 290.987 176920 298.988 268460 301.1977 501540 303.7 3846.1538 304.05 3076.9231 319.0658 2270800 END IONS BEGIN IONS SPECTRUMID=313 NAME=8-F1t-dihomo-PhytoP-DGLA (LMFA03110356) SMILES=[C@H]1([C@@H](O)C[C@@H](O)[C@@H]1CCCCC)/C=C/[C@@H](O)CCCCCCC(=O)O FORMULA=C20H36O5 INCHI=InChI=1S/C20H36O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=355.2000 COLLISION_ENERGY=18 RTINSECONDS=2.45 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=101 56.32 2314 58.71 4408 66.47 5348 70.63 48680 82.39 933 83.16 8104 96.43 2660 96.99 9910 98.85 7589 106.61 735 107.26 600 107.81 9240 108.69 6840 109.36 5760 110.98 138900 113.2 41250 115.23 4799 119.1 514 122.99 3954 124.63 9437 125.21 4018 127.32 4714 134.9 66590 135.45 8051 136.51 9364 137.09 4354 139 47160 140.78 1293 148.85 449 150.15 938 150.8 16370 152.98 445000 154.94 569 157.01 8164000 158.87 7441 161.06 2036000 163 93750 165 20100 166.96 39210 167.99 2875 168.89 4439 170.54 14430 171.09 162800 176.68 563 177.28 9658 178.99 1408000 185.22 4513 191.41 246 193.17 5030 197.33 4391 200.76 950 203.07 51550 203.71 5561 205.39 6616 209.21 5794 211.55 1893 214.91 1916 218.99 5506 223.27 9082 226.68 2181 227.34 4744 228.71 5879 229.26 10030 230.41 7183 231.67 14380 232.93 1501 237.67 785 246.77 32220 248.77 20960 249.33 67060 251.61 6259 253.24 682 254.89 17270 256.66 22000 257.2 234600 262.53 4552 263.05 89040 265.08 892700 266.55 5725 273.32 1861 275.07 721500 275.76 11250 281.07 27640 283.13 164400 289.06 10510 291.06 191100 293.03 3930000 294.5 4144 300.99 9336000 305.3 7649 308.56 6727 309.22 32410 310.98 8551000 314.42 2065 315 5418 316.65 9075 317.34 6391 319.05 3356000 337.03 7035000 353.08 534 355.04 39460000 END IONS BEGIN IONS SPECTRUMID=292 NAME=gamma- 9(10)-EpODE (LMFA02000043) SMILES=C(CCCC/C=C\CC1OC1C/C=C\CCCCC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7-8,10-11,16-17H,2-6,9,12-15H2,1H3,(H,19,20)/b10-7-,11-8- ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=18 RTINSECONDS=8.92 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=173 52.82 12630 53.47 1515 54.81 21990 55.35 1081 56.84 764200 58.82 4012000 60.79 169800 63.03 331 64.95 27040 66.89 224700 68.87 623500 70.87 694700 71.93 795 72.8 31540 73.35 249 77.07 10630 78.75 56010 79.69 99950 80.85 2426000 82.88 31200000 84.89 1091000 86.15 5465 86.92 12850 88.93 3431 90.83 51670 91.45 1369 92.87 342300 94.87 718600 95.94 805 96.88 7611000 98.92 7708000 100.32 2282 100.86 113200 101.51 2796 102.77 1254 103.39 9711 104.05 29390 104.98 63560 105.86 112300 106.9 220800 107.95 4178 108.91 370800 110.92 5211000 112.94 15110000 114.33 1959 115.11 2533 116.76 6992 117.34 3984 118.89 39180 119.85 14930 120.41 4139 121.03 244400 121.9 7107 122.97 740700 124.97 5343000 126.95 1456000 128.96 27950000 131.01 18680 131.81 6203 132.53 12030 133.11 31470 133.62 1517 134.22 10860 135.02 234300 136.97 739100 138.09 3878 138.99 346900 140.96 14540000 142.97 6406000 144.01 1306 145.36 2894 146.03 10200 146.94 41290 147.84 20440 148.98 376900 149.55 12910 150.06 6464 151.03 2553000 152.12 1813 152.95 26220 153.49 5238 154.96 2770000 155.92 1787 156.96 561500 157.91 1936 159.57 2058 160.99 146700 161.78 7124 163.01 15050000 165.03 569800 166.96 247600 167.95 1162 168.92 338500 170.15 794 170.84 4599 171.69 9814 172.46 1118 173 40950 173.94 5476 174.92 24930 175.85 3955 177 5618000 179.01 897300 180.26 3736 180.99 140000 181.87 23810 182.97 42540 184.96 7849 185.98 1570 186.62 9052 187.26 1052 189.01 500500 190.98 8753000 192.95 454900 195.04 609400 196.13 863 196.93 7426 198.63 553 199.24 3991 199.96 6536 200.94 35370 201.72 3279 203.03 2236000 204.4 8165 205 82560 205.54 2231 207.05 306800 208 1259 209.03 1388000 211.03 7890 212.34 605 213.13 6027 215.3 13390 216.54 3136 217.77 4770 218.58 2106 219.14 171100 221.01 19960 222.88 8514 225.37 630 226.99 6849 227.95 3283 228.52 3682 229.03 115100 231.07 9759000 232.54 11210 237.42 651 239.05 113100 240.8 4455 243.17 441 244.33 4753 245.51 3539 247.04 434100 249.05 3798000 250.41 517 251 2066 251.57 2671 254.99 99850 255.66 1571 257.03 1102000 258.93 9585 259.57 445 260.31 1084 262.64 1816 264.92 38210 265.54 4375 272.45 3787 272.96 164900 275 19740000 276.57 634 290.99 140000 291.59 1320 293 25660000 END IONS BEGIN IONS SPECTRUMID=293 NAME=gamma- 9,10-DiHODE (LMFA02000049) SMILES=C(CCCC/C=C\CC(O)C(O)C/C=C\CCCCC)(=O)O FORMULA=C18H32O4 INCHI=InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7-8,10-11,16-17,19-20H,2-6,9,12-15H2,1H3,(H,21,22)/b10-7-,11-8- ADDUCT=[M-H]- PEPMASS=311.2000 COLLISION_ENERGY=18 RTINSECONDS=6.2 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=155 52.79 2366 54.85 12570 56.72 78490 57.83 1677000 58.9 922200 60.8 295200 64.65 8406 66.34 1454 66.94 84050 68.88 991400 70.88 736000 72.86 768100 74.86 4595000 76.92 3018 78.88 1051000 79.89 13750 80.88 1353000 82.89 37570000 84.92 16250000 86.92 1238000 90.89 2419 91.62 577 92.86 195300 94.92 2500000 96.9 28020000 98.91 2978000 100.94 1231000 103.19 814 104.26 2394 105.08 8705 105.93 19570 106.94 92290 107.85 2137 108.96 289400 110.92 2324000 112.93 38950000 114.95 30690000 117.28 1793 118.67 10970 119.28 17710 119.96 1219 120.92 118300 122.96 13970000 124.97 1907000 126.95 1825000 128.96 32830000 130.45 2463 132.35 3859 133.23 9212 134.48 515 135.02 97670 136.95 423300 138.98 910200 140.97 125800000 142.98 4139000 144.78 2036 145.63 3751 147.26 13620 147.8 3144 148.96 106200 149.62 8390 151.04 4636000 152.5 1948 153.01 61080 154.96 1285000 156.97 1073000 157.78 10760 158.96 134400000 160.99 14220 161.81 8877 163.02 6716000 165.04 518600 166.94 187500 167.6 2596 168.16 3113 169 99230 170.97 54020 171.63 7901 172.88 106900 173.47 7027 174.12 592 174.77 12010 175.9 1304 177.01 2370000 178.99 487200 181.01 3674000 183.5 4856 188.98 173100 191.01 5327000 192.21 3432 192.98 209500 194.58 7536 195.12 298900 197.07 56910 199.8 4955 200.76 7640 201.35 714 203.1 226800 205 45130 205.6 1309 207.02 364900 207.77 11600 209.03 1954000 210.3 105000 211.13 13630 211.87 4695 212.55 5211 213.13 11330 214.6 1052 215.14 5744 216.48 3665 217.05 415 218.67 5642 219.24 46100 221.08 104200 223.37 325 225.02 496400 227.02 112800 228.94 150600 231.1 8601000 233.22 3903 234.52 7094 235.1 26130 235.64 1701 237.09 141100 238.55 4497 239.19 52340 240.9 2068 245.03 44440 247.07 1479000 249.09 4152000 250.35 1451 251.59 5999 255.09 21180 255.59 614 257.03 471300 258.66 3968 262.51 13120 263.16 17280 265 729200 267.03 71240 269.48 163 271.73 952 272.98 166400 275.02 22940000 278.68 3665 280.94 23890 282.4 1438 289.1 4189 290.99 1318000 293.01 71370000 306.68 6620 307.27 12800 308.99 2551000 311.01 156000000 END IONS BEGIN IONS SPECTRUMID=294 NAME=6(Z),8(E),12(Z)-10-HOTrE (LMFA02000441) SMILES=C(CCCC/C=C\C=C\C(O)C/C=C\CCCCC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h6,8-9,11-12,15,17,19H,2-5,7,10,13-14,16H2,1H3,(H,20,21)/b9-6-,11-8-,15-12+ ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=18 RTINSECONDS=7.65 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=119 54.42 13060 55.01 18080 56.92 16720 58.83 465400 59.95 305 64.77 3126 66.43 2051 67.02 28500 68.38 7802 68.92 74900 70.88 138600 72.6 1263 73.35 1503 75.23 471 78.34 1577 78.89 1158 80 1424 80.75 81480 81.4 39770 82.29 5376 82.83 93520 84.71 12670 85.34 2460 90.91 41060 92.82 30800 94.94 19040 96.86 14500 98.47 3297 100.82 1348 101.84 1405 103.03 753 105.13 7576 106.85 28340 107.41 727 107.92 2282 108.98 225700 111.13 29570 114.73 765 118.49 2459 119.07 30610 119.76 3639 123.13 19980 126.91 35260 130.98 1400 132.97 14300 135 290700 136.99 1299000 137.97 1280 138.99 211200 140.75 1621 141.32 4919 142.88 10490 145.64 1819 146.3 4873 147.21 8255 148.96 34130 151.31 5313 152.96 8124000 154.2 8420 155.04 41280 162.94 567800 164.17 5265 164.93 23860 166.93 20410 167.76 2305 169.15 14170 173.15 11550 173.95 1752 174.6 302 175.24 7714 176.12 2093 177 627900 178.49 1605 180.95 1983000 182.12 160500 183.12 10130 184.48 1938 185.04 14160 187.18 3267 188.44 5228 188.99 21720 191.5 2043 194.91 25540 196.87 22090 197.54 2286 198.66 304 199.27 4418 200.11 1527 203.04 180900 203.62 918 207.12 19270 211.01 11400 213.14 6330 214.54 3249 215.31 1206 216.68 2836 217.78 2146 218.7 5635 219.5 6587 222.66 3160 223.17 21610 224.5 291 225.01 10820 228.45 302 231.12 1236000 236.91 10650 238.99 6030 247.44 4749 249.04 162900 251.14 2567 252.36 3201 254.94 7560 257.01 150800 264.94 219900 265.54 5918 275.01 2300000 281.17 2395 290.91 11110 292.99 6406000 END IONS BEGIN IONS SPECTRUMID=295 NAME=13S-HOTrE(gamma) (LMFA02000173) SMILES=C(=C/C/C=C\C=C\[C@@H](O)CCCCC)/CCCCC(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=12 RTINSECONDS=7.3 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=58 58.85 2808 62.77 2202 71.06 286 82.63 2505 92.57 975 93.11 620 101.15 3202 106.73 3669 107.38 231 111.22 838 112.94 26150 113.46 2001 116.87 3220 119.18 422 120.88 958 122.47 1967 135.65 1254 138.73 321 141.47 4187 147.05 2429 148.98 82750 149.51 754 151.76 4980 155.13 7994 157.04 2310 158.38 740 160.92 336 164.98 7567 166.53 2519 167.18 3885 169.15 3434 171.12 916 174.76 6833 175.28 2405 176.3 2531 176.86 29650 177.42 2179 178.69 2557 179.3 4849 189.16 8956 191.1 3115 192.99 635200 194.54 1188 200.44 1407 203.12 2617 208.44 1002 211.58 6199 213.32 1608 216.89 1761 220.2 3118 227.33 290 231.04 141400 234.85 2437 251.18 5408 256.69 7137 265.54 1817 274.98 704200 292.98 701900 END IONS BEGIN IONS SPECTRUMID=296 NAME=6(Z),9(Z),12(Z)-15,16-DiHOTrE (LMFA02000453) SMILES=C(CCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C18H30O4 INCHI=InChI=1S/C18H30O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h4-7,10,12,16-17,19-20H,2-3,8-9,11,13-15H2,1H3,(H,21,22)/b6-4-,7-5-,12-10- ADDUCT=[M-H]- PEPMASS=309.2000 COLLISION_ENERGY=18 RTINSECONDS=4.53 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=148 54.67 22540 55.23 2156 56.77 421600 57.77 5059 58.87 551300 65.18 2352 66.96 13070 68.86 51270 70.84 346200 72.82 38290 76.89 401 78.58 2006 79.56 4727 80.22 5554 80.96 34060 82.86 190200 84.87 758500 86.86 4829000 90.69 4127 91.31 286 92.4 3186 93 25750 94.94 62860 96.83 175500 98.82 60550 99.44 5544 100.89 549800 102.56 1187 104.64 201 105.17 11790 105.87 934 106.84 60900 107.72 1007 108.94 94040 110.19 1654 110.99 25720 112.5 6982 113.09 43310 113.64 4154 114.85 44200 115.39 503 116.96 30120 119.19 27810 120.21 9857 121.11 72640 122.98 227700 124.25 5221 124.87 30210 126.14 632 126.94 13720 129.13 3090 131.19 10130 132.96 35670 135.04 271100 136.28 899 137.05 46210 137.97 2994 138.64 13600 139.25 37400 140.88 15750 142.63 1121 143.25 2449 145.12 16900 145.83 10930 146.95 50120 148.98 246500 151.82 47080 153.11 78090 154.39 2401 154.96 20380 157.04 15250 158.88 14920 159.43 355 160.28 617 161.13 83000 162.98 189600 165.79 847 166.64 24860 167.18 105000 169.3 3980 170.76 736 171.26 1216 172.86 18180 173.76 5311 174.98 358900 177.02 1830000 178.5 268 179.1 10790 183.09 5754 185.07 26810 187.4 6070 189.03 800300 190.92 113000 192.33 2670 193.06 35190 194.45 4890 195 91350 195.53 1239 197.17 6140 198.71 3818 200.89 71200 202.98 513700 207.07 219700 208.79 52210 209.38 21720 210.97 4810 212.58 6628 213.31 5413 214.93 56410 216.08 4374 216.79 53790 217.47 2810 218.96 481300 221.02 21370000 222.95 178800 225.92 2816 227.24 11980 229.08 1322000 231.04 14000 233.03 1401000 234.51 1583 235.04 96560 247.06 102900 248.34 7078 251.02 1139000 252.39 1065 252.9 6975 253.47 3362 255.03 57580 260.65 8589 261.26 7772 262.48 3216 263.03 113400 266.6 2483 269.45 2418 271.01 17920 272.97 1364000 277 4239 278.75 5936 279.39 762 281.35 2402 287.06 3234 288.95 61780 291 2792000 305.03 8755 306.42 9457 306.98 301600 309.01 11420000 END IONS BEGIN IONS SPECTRUMID=422 NAME=10(11)-EpDPE (LMFA04000035) SMILES=C(CC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=20,30,40 RTINSECONDS=7.2 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=98 57.03462219 32777.70703125 57.53767776 3482.1936035156 58.00609207 6962.25390625 59.01387024 362661.75 65.03968811 5202.8051757813 67.0553894 41421.546875 69.03464508 30303.40234375 71.01390839 22929.048828125 73.0295639 50723.71875 78.9690094 3112.5822753906 79.23103333 3439.9731445313 81.070961 11744.055664062 82.7963562 3083.0583496094 83.05029297 19680.5703125 84.64517975 3423.4829101563 85.06577301 3260.0610351563 91.05545044 8983.3955078125 92.89345551 3377.8425292969 93.03464508 8733.88671875 93.0708313 19155.00390625 95.05028534 180582.125 95.08666992 21648.08984375 97.06575012 6021.8793945313 99.04498291 6148.0947265625 105.0710754 6135.650390625 107.0503922 9063.7587890625 107.0867615 19027.80859375 108.0581131 6622.5786132813 109.0660095 7640.0927734375 109.1024246 6506.8305664063 111.0454788 6702.1220703125 117.0711212 3983.8366699219 117.1932373 3662.5969238281 119.086731 33467.80859375 120.4690933 3124.3842773438 121.065979 120440.40625 121.1023407 388801.90625 131.0869293 13536.081054688 133.0660095 8544.4541015625 133.1023712 62587.6640625 135.0816498 278916.875 135.1180115 137374.328125 135.1245422 5497.5234375 137.0973358 29881.49609375 145.1024475 6515.7104492188 147.0816498 6971.3232421875 147.1179504 24582.470703125 149.0972748 135561.484375 149.1336823 126269.8515625 149.1414032 4301.0629882813 151.1128998 8488.61328125 153.0921783 1623637.625 159.117981 6367.7822265625 161.1336212 119192.328125 163.076416 18882.759765625 163.1128082 6387.8203125 163.1497803 4751.224609375 165.0921326 66347.265625 165.1286316 4997.8852539063 166.1002655 3816.5146484375 173.1337433 9733.6865234375 173.6078339 3234.4077148438 175.1492462 11663.102539062 176.0843811 9060.4931640625 177.1285858 11713.896484375 181.0872803 54142.60546875 187.1489258 6561.412109375 189.1285248 33900 189.1648407 9141.888671875 190.1364136 129230.453125 191.144043 10305.98046875 193.0871124 30448.599609375 193.1599884 4380.6064453125 194.0950012 96491.1953125 195.102417 6968.7309570313 201.1650848 4510.1796875 205.1598053 5870.5869140625 207.1392517 12693.424804688 208.0683136 3546.4272460938 209.1181946 7778.1533203125 217.1595459 4651.8852539063 227.1807556 33330.70703125 236.8154144 3867.7104492188 243.2123108 3678.7897949219 245.1911469 19097.3671875 253.1965179 7674.0102539063 255.2125549 4901.0356445313 281.2275696 168453.9375 287.2016907 6085.423828125 299.2033081 7590.5278320313 299.2379456 70488.7265625 307.2094421 4111.7192382813 315.2338562 3650.5178222656 325.2175903 58484.53125 343.2266846 264263.5625 347.7713928 3032.5629882813 351.2617188 3586.5297851563 359.8453369 3720.1208496094 END IONS BEGIN IONS SPECTRUMID=297 NAME=6(Z),9(Z),12(Z)-18-HOTrE (LMFA02000422) SMILES=C(CCCC/C=C\C/C=C\C/C=C\CCCCCO)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5-8,19H,3-4,9-17H2,(H,20,21)/b2-1-,7-5-,8-6- ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=18 RTINSECONDS=6.52 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=137 54.76 8496 56.78 13900 58.25 4255 58.82 226400 59.88 1373 67.02 21860 68.67 734 69.3 2847 70.3 4299 70.97 105100 76.57 539 78.89 1105 79.81 7599 80.75 30070 81.27 6353 82.4 3676 82.94 118000 84.92 13310 86.78 4586 90.47 1722 91.03 17260 92.76 3743 93.3 1901 94.85 34160 95.43 1043 96.99 75020 99 31660 100.54 5827 101.2 5309 105.65 2492 106.49 16470 107.38 1943 108.46 2512 108.97 55370 110.88 59170 112.5 6382 113.15 38580 114.48 2729 115.13 2539 120.79 10100 122.37 2232 122.93 62240 123.6 6336 125.26 12150 126.94 36540 129.03 2516 132.77 6729 133.41 1067 134.52 6398 135.2 13930 137.09 66360 138.22 1242 139.04 47790 139.93 8593 141.01 43730 142.76 6012 146.08 287 146.78 10830 147.62 11520 148.97 72820 150.86 29730 151.7 6524 152.94 46280 153.57 7567 154.47 1435 155.05 19000 157.11 6448 159.43 2060 160.97 2637 161.5 3645 162.44 3620 162.99 55850 165.09 99360 166.09 6641 166.89 7780 167.65 3090 172.39 2901 173.06 1765 174.11 1714 174.71 44510 175.28 9846 175.79 1511 176.99 170800 179.33 2774 179.92 378 181.19 9650 181.8 4012 182.31 8440 183.07 11480 185.26 1920 186.63 8682 187.31 3732 188.96 44450 191.05 114100 191.61 5177 193.89 2558 194.4 4540 195.13 24070 196.17 1998 196.84 15480 199.03 1058 200.51 2382 201.21 5772 201.81 810 203.08 17290 205.36 4879 210.39 4173 215.24 2272 216.96 7187 217.71 1242 219.09 558500 224.8 526 229.05 328 231.05 312600 234.79 349 237.14 73210 238.77 1774 245.03 115700 247.03 124600 249.04 133500 254.54 1722 255.09 25790 256.38 3056 256.9 63910 257.62 4915 259.06 3746 261.06 33450 263.03 1788000 265.03 179300 270.87 2612 272.79 8418 273.48 17320 275.02 2964000 284.86 195 288.51 705 290.99 355200 293 12680000 END IONS BEGIN IONS SPECTRUMID=298 NAME=6(Z),9(Z),13(E)-12-HOTrE (LMFA02000423) SMILES=C(CCCC/C=C\C/C=C\CC(O)/C=C/CCCC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h5-6,9,11-12,14,17,19H,2-4,7-8,10,13,15-16H2,1H3,(H,20,21)/b6-5-,12-9-,14-11+ ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=18 RTINSECONDS=7.18 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=118 54.72 2651 56.84 56270 58.82 567500 64.69 1564 67.04 17330 68.92 8397 70.38 5007 70.94 91000 73.35 593 75.01 448 76.46 1761 78.92 1215 79.69 4163 80.75 7702 81.56 1137 82.98 297800 84.89 10910 90.62 2539 92.91 3431 95.25 4006 96.98 20230 98.84 32870 99.41 938 105 6114 105.87 4592 106.5 8341 107.09 32000 108.43 10010 109.01 153100 110.91 397100 112.9 25860 117.07 9907 119.01 3895 120.09 1549 120.9 18720 122.98 10190 124.93 144400 125.48 2886 126.46 5774 127.06 387500 130.8 2915 134.6 3028 135.12 9246 136.99 68190 139.02 18320 140 1083 140.96 14930 144.45 2633 145.03 45740 146.91 14090 148.28 3270 149.1 16110 149.91 432 150.97 20030 152.95 74400 153.57 5092 154.76 36890 155.36 18170 157.06 1940 158.38 863 161.08 52840 162.96 1948000 164.98 359400 166.02 1048 166.95 87090 167.5 1593 169.09 5542 172.57 2456 175.18 4051 176.94 198900 177.46 2371 178.47 9491 179.2 33910 180.96 29360000 182.77 34070 183.45 5643 186.59 4941 187.63 2660 189.83 3266 190.57 21910 191.19 137600 193.49 11860 195.03 2289 196.91 11340 201.02 984 202.88 21640 205.5 2856 206.3 1636 206.97 12060 208.99 77240 213.47 216 218.99 6041 220.04 19860 224.65 1542 225.21 4806 228.74 15000 229.35 4514 231.06 549600 234.75 4044 238.36 1829 239.16 8679 242.81 1632 244.33 2752 246.46 5127 247.09 66060 249.03 163600 250.59 889 251.32 257 252.41 4801 255.2 3448 257.11 63840 264.45 283 265.04 43300 266.95 971 272.87 1977 275.03 2331000 291.09 13020 293.01 8320000 END IONS BEGIN IONS SPECTRUMID=299 NAME=6(Z),9(Z),15(Z)-12,13-DiHOTrE (LMFA02000434) SMILES=C(CCCC/C=C\C/C=C\CC(O)C(O)C/C=C\CC)(=O)O FORMULA=C18H30O4 INCHI=InChI=1S/C18H30O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3-5,8,10-11,16-17,19-20H,2,6-7,9,12-15H2,1H3,(H,21,22)/b5-4-,10-3-,11-8- ADDUCT=[M-H]- PEPMASS=309.2000 COLLISION_ENERGY=18 RTINSECONDS=4.69 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=136 54.51 3387 56.62 13920 57.8 999800 58.84 371700 65.07 1192 66.49 1450 67.04 23030 68.73 40840 70.78 92680 72.89 1023000 74.77 230 76.55 1372 78.8 6514 79.51 2303 80.1 107300 81 75260 82.93 259500 83.95 18090 84.71 80690 85.33 12920 86.71 3483 90.46 2344 90.97 36970 92.47 8205 93.06 19650 94.86 183000 96.92 195100 98.01 20430 98.93 223300 100.96 6905 104.28 7291 105.35 17850 106.5 5833 107.03 90880 107.76 870 108.87 1183000 110.39 22920 110.99 186500 111.62 6752 112.94 69920 115.04 637 117 11210 119.08 10850 119.75 1199 120.44 6018 121.1 128000 122.02 1540 122.92 98860 124.98 211000 126.96 4151000 128.45 5043 129.57 1498 130.69 7243 132.87 21960 133.49 1893 134.31 2190 134.9 72680 136.95 93320 138.94 106600 139.47 2956 140.33 19030 141.22 20430 142.99 11860 144.9 43440 146.95 30070 147.6 527 149.01 218000 149.53 9203 150.71 18100 152.26 4341 153.04 7347 156.85 10290 158.96 214400 161.03 26680 162.95 1040000 164.52 7212 165.03 242000 167.05 225900 168.11 14970 169.57 3922 171.92 702 172.89 9622 174.96 318200 176.97 974400 179.06 78070 180.95 31690000 182.99 232700 185.33 2183 187.75 3185 188.85 6112 190.96 60370 192.96 2026000 194.32 187300 195.03 359100 202.94 314200 206.12 1162 207.19 12550 208.87 117400 211 1952000 212.56 3852 213.25 5468 216.92 6835 217.57 2895 219.12 20660 221 959900 221.53 53560 222.06 760000 223.07 1205 224.38 6302 229.06 931600 230.77 8386 235.05 19000 238.97 686200 240.27 30310 242.53 2279 243.03 6609 246.03 4099 246.57 7444 247.08 296500 249.5 716 250.62 2237 251.69 18480 253.16 4980 254.51 2571 255.17 14110 262.99 153000 273.02 1036000 274.5 7525 277.01 32470 278.81 454 281.11 8203 281.77 248 291 3249000 306.98 29090 307.69 5418 308.98 11520000 END IONS BEGIN IONS SPECTRUMID=300 NAME=gamma- 12(13)-EpODE (LMFA02000044) SMILES=C(CCCC/C=C\C/C=C\CC1OC1CCCCC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h4-5,8,11,16-17H,2-3,6-7,9-10,12-15H2,1H3,(H,19,20)/b5-4-,11-8- ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=18 RTINSECONDS=8.39 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=159 51.21 4978 52.62 1120 54.1 1641 54.85 57510 56.85 1261000 58.82 6803000 60.16 575 61.18 2423 62.12 815 64.76 32190 66.87 223400 68.35 1777 68.92 117600 70.86 910300 72.34 7082 72.89 55400 76.97 1980 78.79 33360 79.61 44250 80.83 560400 82.9 2483000 84.9 317600 85.62 1767 86.24 12590 86.91 100200 88.88 665 90.36 1813 90.89 113500 92.89 423400 94.94 1435000 96.9 1210000 98.93 3979000 100.96 90180 103.51 4340 104.1 58110 105.08 125700 105.84 31280 106.92 528800 108.93 1105000 110.93 631500 112.97 17330000 114.34 6888 114.98 77870 116.43 449 116.95 16090 118.94 286000 120.98 1411000 122.99 574000 125.01 448400 127 1127000 127.9 1373 128.99 2106000 130.4 4930 130.95 52920 132.08 15050 133 218300 134 5712 135.04 868000 137.02 242000 139 1499000 139.98 4095 140.97 518000 142.09 585 142.98 132900 145 352100 145.98 34170 146.93 381500 147.84 3655 149.02 7871000 150.27 3455 151.03 223300 152.08 5388 153 388500 154.05 13940 154.95 354200 156.3 6232 156.99 148400 158.96 506600 159.9 11660 160.94 460500 162.98 3642000 165.01 518500 166.98 2129000 168.21 15380 168.96 55600 169.53 1585 171.25 7593 171.92 1188 172.98 814300 173.69 2595 174.97 3888000 176.99 9998000 178.93 1782000 180.96 5622000 182.83 31110 183.39 3357 184.95 22130 186.03 20760 187.41 766 188.98 653500 190.95 2687000 192.98 24320000 194.99 2209000 196.96 114900 197.52 1046 198.91 3484 199.77 12710 200.39 5753 201.03 230400 201.63 759 203.03 1826000 204.95 111200 207.21 16400 209.01 61610 209.59 1774 210.46 1935 211 3379 211.55 909 212.49 2222 213.17 1677 214.32 8257 215.21 11610 216.41 2500 217.09 29700 217.68 2837 219.12 114800 221 3904 222.05 35930 222.95 7428 223.84 6456 226.98 6451 227.87 1260 228.49 516 229.09 138700 231.08 13230000 233.81 2424 236.95 1771 237.53 504 238.18 2617 239.03 257900 241 2898 243.97 999 244.98 25890 247.03 350000 249.05 1758000 250.64 1556 254.91 153800 255.48 4107 257.02 1874000 258.15 1053 258.97 44060 263.13 8106 265.03 591300 273.01 321900 275 23380000 289.27 2643 290.95 166100 291.62 3462 293 22890000 END IONS BEGIN IONS SPECTRUMID=312 NAME=8R,11S-DiHODE (LMFA02000064) SMILES=C(CCCCCC[C@@H](O)/C=C\[C@@H](O)/C=C\CCCCC)(=O)O FORMULA=C18H32O4 INCHI=InChI=1S/C18H32O4/c1-2-3-4-5-8-11-16(19)14-15-17(20)12-9-6-7-10-13-18(21)22/h8,11,14-17,19-20H,2-7,9-10,12-13H2,1H3,(H,21,22)/b11-8-,15-14-/t16-,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=311.2000 COLLISION_ENERGY=18 RTINSECONDS=4.32 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=110 54.73 6619 56.85 14070 58.79 7483 66.85 2869 68.96 4018 70.98 32920 80.11 36270 80.94 23170 82.45 4320 82.96 68570 84.09 9143 84.78 2763 85.32 1562 87.19 1615 89.18 1487 93.19 4379 94.95 3491 96.94 43530 99.38 1384 102.65 416 104.51 2456 105.44 2144 106.94 8538 109.02 12540 111.01 213100 112.93 49100 116.81 9510 120.12 2155 122.91 71440 123.5 249 124.96 36600 126.89 33910 128.93 10840 129.51 1792 131.3 6380 131.8 2679 132.94 6225 134.41 1576 135.02 25410 135.65 8065 136.76 2674 138.96 131500 141.06 109600 147.88 820 148.91 355600 149.98 7747 151.02 459400 153.02 281500 155.03 11370 157 462700 163.7 13450 164.5 64520 165.18 14940 166.89 66310 167.85 53810 168.95 222700 170.95 40210 172.76 706 173.34 7809 174.04 10240 175.01 4371 175.91 4951 177.06 182100 179.01 89430 181.05 331400 182.06 41760 184.99 45380 190.92 814 192.09 881 193.03 37430 194.91 532500 196.4 10850 197.38 977 199.09 580 213 275000 214.67 11050 215.27 4843 218.55 2442 221.04 1545 224.83 6514 225.51 2714 226.44 1227 227.02 11930 230.99 60590 236.82 7467 237.54 1327 239.79 3505 247.02 14810 247.59 2116 249.09 898700 252.81 9553 256.91 13850 262.79 7121 265.03 2513 265.87 2998 266.49 738 267.07 29480 267.81 1302 268.55 3885 272.49 806 273.3 3658 275.03 278100 281.21 16700 282.64 1548 290.86 126300 291.41 23350 293.02 18370000 308.77 11000 309.37 666 311.01 6686000 END IONS BEGIN IONS SPECTRUMID=301 NAME=gamma- 12,13-DiHODE (LMFA02000050) SMILES=C(CCCC/C=C\C/C=C\CC(O)C(O)CCCCC)(=O)O FORMULA=C18H32O4 INCHI=InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h4-5,8,11,16-17,19-20H,2-3,6-7,9-10,12-15H2,1H3,(H,21,22)/b5-4-,11-8- ADDUCT=[M-H]- PEPMASS=311.2000 COLLISION_ENERGY=18 RTINSECONDS=5.4 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=158 51.19 272 52.82 863 53.99 429 54.69 37930 55.26 9966 55.85 3696 56.64 132000 57.78 1735000 58.73 6000000 65.01 3429 66.91 87270 68.86 58400 70.88 574200 72.88 1248000 78.8 5865 79.5 7473 80.06 6326 80.85 185600 81.83 1629 82.9 2377000 84.05 2013 84.82 214700 86.42 3345 86.96 49790 90.78 16900 91.31 187 92.97 361400 94.91 988200 96.92 2695000 98.92 31070000 100.97 2151000 102.03 1296 104.04 1383 104.66 11180 105.69 31990 106.91 494100 108.95 1016000 110.99 1720000 112.98 5613000 114.96 103200 116.89 11540 119.09 64420 119.89 662 120.4 12960 121 279900 122.53 18900 123.05 432200 124.94 413400 126.99 13100000 128.99 105900000 130.17 2756 131.07 11020 132.12 811 132.77 30590 133.28 2900 133.84 5931 135.06 375200 137.03 850400 139.02 542800 141.01 358700 143.02 6445000 145.04 446200 146.4 2306 146.97 126500 149.02 6521000 151.07 248700 153.06 284100 155.03 816700 157.14 51730 157.66 1296 159.05 219700 160.97 538300 162.99 16580000 165 1746000 166.98 2319000 169.03 77280 169.58 3699 171.67 2059 172.97 135400 174.99 1234000 177.02 5945000 178.96 992500 180.99 406300000 182.99 3046000 185.44 67 188.17 1781 189 219800 190.99 983100 192.99 38590000 195.02 2082000 196.35 10570 196.95 42240 198.83 2767 199.5 2716 200.72 18330 201.41 11290 202.57 6910 203.07 238600 204.88 24650 205.48 430 206.37 136 207.77 783 209.05 210100 211.01 31040000 212.93 972 213.59 1406 214.91 8820 215.57 1464 216.27 3255 217.06 4983 218.6 11880 219.14 48900 220.58 13920 221.23 57530 222.15 59160 224.31 4458 225.05 6264 225.74 1076 226.93 8014 228.58 939 229.1 303500 231.1 12540000 233.59 3742 235.12 185300 236.53 3215 237.12 156100 239.03 49780 239.92 29020 240.84 15330 241.91 33910 244.98 16420 247.1 1169000 249.09 2856000 254.96 14530 257.02 674400 258.77 3606 259.31 1729 262.5 893 263.01 107200 265.06 3158000 267.12 168700 268.98 521 271.73 2819 272.93 92020 273.47 10050 275.01 35780000 280.79 18690 281.41 9351 282.74 9231 283.47 3454 288.94 4783 291.03 224800 293.01 54230000 297.5 1386 306.58 662 307.23 5290 309.01 1023000 311.01 167800000 END IONS BEGIN IONS SPECTRUMID=302 NAME=6(Z),9(Z)-13-HODE (LMFA02000424) SMILES=C(CCCC/C=C\C/C=C\CCC(O)CCCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,17,19H,2-3,5,8,10-16H2,1H3,(H,20,21)/b6-4-,9-7- ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=18 RTINSECONDS=7.79 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=115 52.96 1246 54.75 211 56.37 2321 56.93 20660 58.85 666300 62.89 1531 66.73 4934 67.28 3245 68.94 6586 70.8 274100 79.88 15190 80.78 139600 81.36 1480 82.87 409300 84.85 47770 85.43 2796 87.11 14730 92.52 3990 93.2 8907 94.88 70070 96.86 485200 98.9 1319000 101.09 35 106.22 16930 107.14 9662 108.91 108300 111.61 5572 113 1056000 120.09 524 120.88 21980 121.88 439 123 166000 124.23 1608 124.92 37300 125.44 2212 126.39 654 126.94 24750 127.53 563 128.74 5730 130.71 2283 131.48 203 132.36 2683 133.28 1122 134.71 19940 135.33 11940 136.92 4217 138.88 7489 139.92 6093 141.1 28650 142.4 1858 143.02 10700 147.38 21550 148.87 40960 149.43 1479 150.98 103000 151.49 2377 152.87 4226 153.5 585 155.06 821 155.59 2188 159.01 62780 161.65 2281 167.97 3733 169.02 24830 170.44 161 172.59 423 173.21 1776 174.95 56440 175.48 2441 176.94 1454000 179.01 353800 180.5 2702 181.03 46930 182.83 926 183.65 1351 184.34 996 184.93 1532 190.88 1217 191.93 3451 192.84 12250 195 30160000 197.23 9806 199.19 4375 200.64 1383 203.19 7435 204.91 39240 205.44 1423 209.87 1125 210.5 3930 215.29 1695 216.75 662 219.04 3382 221.14 16670 221.85 1600 223.12 40100 226.72 569 229.21 191 233.15 344000 234.52 4610 236.02 516 236.83 2073 238.77 2372 241.55 3191 243.86 486 249.07 348700 251.04 276200 256.9 16340 257.45 1502 259 151000 260.52 2397 274.96 147200 277.02 14720000 282.06 631 292.98 388200 295.01 35370000 END IONS BEGIN IONS SPECTRUMID=303 NAME=6(Z),9(Z)-13-oxo-ODE (LMFA02000425) SMILES=C(CCCC/C=C\C/C=C\CCC(=O)CCCCC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9H,2-3,5,8,10-16H2,1H3,(H,20,21)/b6-4-,9-7- ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=26 RTINSECONDS=8.14 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=109 54.18 2446 56.84 2540000 58.8 685600 60.82 792 64.69 317 65.34 857 66.1 1060 67.07 5026 68.51 7093 69.04 42700 70.34 8441 70.92 107700 79.03 2808 79.79 27930 80.83 114600 82.92 168600 84.92 579900 86.78 1857 90.85 11560 92.88 35360 94.66 80770 95.22 20450 96.93 720800 99.27 3092 101.98 531 104.77 8522 105.66 28540 106.9 85540 107.41 3205 108.93 318100 110.91 100100 111.51 700 112.98 14190000 114.94 18480 118.42 1458 120.45 9676 121.12 17260 122.85 94750 123.42 11400 124.84 114300 125.41 4484 126.98 56550 130.11 2518 130.73 16480 131.43 3031 132.64 4265 133.75 3661 134.51 21090 135.08 206000 136.92 29920 137.68 5650 138.97 825800 140.99 119900 143.13 11580 145.53 3042 146.91 56950 148.96 541400 151.05 7842 152.98 80650 154.83 29690 155.4 6752 158.27 1071 158.92 72340 160.34 6098 160.96 79380 161.92 7203 163 64220 164.96 71770 166.96 686900 172.61 622 174.54 1603 175.14 21480 177 315600 177.89 5830 178.51 2564 179.04 331200 180.86 19610 183.14 2600 184.48 490 189.85 4434 190.75 6483 194.99 574800 197.2 6934 198.84 1649 199.39 227 201.31 4786 202.59 3622 203.22 3688 205.47 2819 206.8 8965 208.6 2783 210.61 1227 212.64 4761 217.87 10250 218.86 2293 219.36 2836 221.72 3459 230.6 1011 231.26 5063 233.26 9573 242.78 1403 249.03 193200 251.28 1426 252.88 2177 257.14 7033 265.31 6589 270.86 2228 274.98 32880 293.01 1043000 END IONS BEGIN IONS SPECTRUMID=304 NAME=6(Z)-10,13-DiHOME (LMFA02000426) SMILES=C(CCCC/C=C\CCC(O)CCC(O)CCCCC)(=O)O FORMULA=C18H34O4 INCHI=InChI=1S/C18H34O4/c1-2-3-8-11-16(19)14-15-17(20)12-9-6-4-5-7-10-13-18(21)22/h4,6,16-17,19-20H,2-3,5,7-15H2,1H3,(H,21,22)/b6-4- ADDUCT=[M-H]- PEPMASS=313.2000 COLLISION_ENERGY=18 RTINSECONDS=5.15 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=128 54.29 801 55.09 3200 56.8 272400 58.36 2768 58.87 142000 66.74 5290 68.8 2954 70.33 2673 70.87 223400 72.47 1062 79.33 757 79.96 13360 81 33490 81.68 3470 82.86 262500 83.94 15500 84.82 83490 85.36 3588 86.87 884 92.91 646 94.32 2295 94.97 37950 96.95 125900 98.92 3679000 100.9 64550 106.64 1452 107.27 1556 108.95 95060 109.77 1892 110.47 3678 111.07 47170 111.77 3018 112.94 144800 114.87 32700 118.66 4220 119.32 9246 120.94 2879 122.48 216 123.01 21810 125.25 5791 127.02 2949000 128.47 779 129.09 138900 132.93 1055 134.49 3017 135.1 35780 137.01 605500 139.01 2761000 140.97 6380 148.46 1351 149 36220 150.41 170 151.06 33140 153.03 62370 153.65 8906 155.01 21140000 156.99 7523000 159.41 207 161.39 3076 163.44 202 164.02 3286 164.76 46350 167 227600 168.48 5760 171.01 406500 172.81 472 174.65 6211 175.44 2733 176.96 362000 178.96 58370 179.51 3682 181.24 9006 182.96 657100 192.98 2616 193.88 3185 195 4495000 196.6 213 197.15 81700 204.34 580 205.05 18110 205.67 2282 206.72 5634 207.29 4813 210.51 1050 213.05 57050 218.81 982 220.99 2199 221.82 2948 222.96 1873 226.94 12890 227.45 1050 232.22 1068 233.03 46630 233.75 2379 235.74 2496 236.76 1984 237.27 576 239.1 20340 240.51 870 241.07 20760 241.73 1026 242.78 430 247.23 29770 249.08 131000 251.34 42230 255.37 419 256.43 2036 257.33 382 258.98 62740 259.54 3876 262.68 720 264.99 135300 265.5 9702 267.05 1196000 268.39 4696 269.03 39070 270.74 2042 274.53 588 275.08 43060 277.02 2169000 280.08 986 290.72 20630 291.41 9819 292.93 83710 295.02 9802000 309 11440 311.02 5548000 313.04 342200000 END IONS BEGIN IONS SPECTRUMID=305 NAME=6(Z)-10-HOME (LMFA02000427) SMILES=C(CCCC/C=C\CCC(O)CCCCCCCC)(=O)O FORMULA=C18H34O3 INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h6,9,17,19H,2-5,7-8,10-16H2,1H3,(H,20,21)/b9-6- ADDUCT=[M-H]- PEPMASS=297.2000 COLLISION_ENERGY=18 RTINSECONDS=9.25 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=71 56.81 11050 58.83 89120 68.89 5978 70.31 2010 70.86 18570 79.21 1854 79.95 955 80.57 6741 81.11 11170 82.85 278400 84.79 3841 90.51 1105 96.88 13870 100.87 1907 106.43 2012 108.9 39160 110.69 16750 111.38 5099 118.51 2898 119.1 28080 121.23 3324 122.94 7325 126.85 619 129.24 2068 130.9 724 134.54 8357 135.15 21410 136.49 14720 137 450900 139 497000 141.03 1396000 147.06 10920 152.18 2151 153.62 155 154.99 8101000 156.99 11290 159.2 2687 160.82 1960 166.48 4276 167.05 23720 172.34 4193 174.66 507 176.66 4358 177.7 991 178.47 4466 180.96 23090 185.14 5534 187.22 64 193.54 1219 194.72 392 197.14 8427 198.72 2971 201.1 1927 202.14 2870 215.58 869 217.07 3627 223.17 8667 224.62 758 237.4 1055 242.89 2196 247.29 672 251.1 936800 254.34 1574 258.73 875 259.27 4640 261.06 116200 265.52 1345 279.05 2085000 290.51 1729 295.01 614800 297.02 49810000 END IONS BEGIN IONS SPECTRUMID=759 NAME=8-iso-PGF1alpha (LMFA03010258) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@H]1CCCCCCC(=O)O FORMULA=C20H36O5 INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=355.2490 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.02 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=7 293.1504 297270 294.917 101360 301.2023 120000 311.1398 1163600 319.1506 422270 337.1484 444090 355.1871 9645500 END IONS BEGIN IONS SPECTRUMID=307 NAME=6-F1t-PhytoP-GLA (LMFA02030079) SMILES=C(/[C@@H](O)CCCCC(=O)O)=C\[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1CCCCC FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-3-4-8-14-15(17(21)12-16(14)20)11-10-13(19)7-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2000 COLLISION_ENERGY=18 RTINSECONDS=1.44 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=131 52.42 2653 56.7 5538 58.39 1528 58.9 19100 61.23 4292 66.86 2769 69.05 13140 70.93 72870 79.05 360 80.96 31990 82.88 535800 84.84 58830 92.74 6372 93.34 10540 94.9 37380 96.93 10370 99.01 138700 101.1 19680 104.97 9901 106.79 26020 107.9 5011 108.98 12010 109.92 777 110.92 308800 111.98 6798 113.01 297400 114.78 6748 115.4 385 122.22 6756 123.01 32550 124.64 42960 125.19 2397 126.47 2953 127.05 37630 128.97 6338000 133.05 5382 135.07 89560 136.6 5651 137.27 3892 139.01 126300 140.42 5736 142.95 254900 144.74 972 147.2 11210 149.67 13860 150.74 20170 151.58 2002 153 530700 155.1 112900 157.34 1043 158.53 2332 161.01 695800 162.9 80940 163.55 4934 164.92 98890 166.84 50150 167.46 4643 168.72 45720 169.31 4757 171.14 6763 174.66 7517 175.21 34520 176.19 7006 176.9 25090 178.99 1698000 181.02 165300 182.6 8272 184.74 1790 186.3 10220 187.18 6975 188.94 50670 189.93 12050 191.07 180200 192.52 42520 193.3 65480 195.04 12020 196.51 931 198.67 5573 199.3 1777 200.98 6641 203.02 19100 204.74 3646 206.51 16500 207.11 90520 208.36 2508 208.9 21460 209.51 4624 211.24 10990 212.68 9220 213.22 296 214.58 2852 217.25 10820 219.05 31450 221.08 284900 223.11 21580 224.57 3803 225.14 11470 227.18 5327 229.14 813300 234.57 13080 235.37 33270 237.05 664800 239.01 20340 242.33 9994 243.11 52720 244.03 4572 244.92 31220 247.05 1810000 249.11 8895 253.35 10250 255.02 112800 257.37 9082 260.57 2242 261.27 3398 263.06 338300 264.98 3778000 266.82 27040 273.01 1536000 278.59 592 279.46 1894 280.77 5300 282.99 5383000 286.37 3865 288.73 29730 289.35 18470 290.96 3961000 306.44 4984 307.01 16980 308.97 7198000 325.16 3936 327 19190000 END IONS BEGIN IONS SPECTRUMID=308 NAME=6-F2t-PhytoP-SDA (LMFA02030078) SMILES=C(/[C@@H](O)CCCCC(=O)O)=C\[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC FORMULA=C18H30O5 INCHI=InChI=1S/C18H30O5/c1-2-3-4-8-14-15(17(21)12-16(14)20)11-10-13(19)7-5-6-9-18(22)23/h3-4,10-11,13-17,19-21H,2,5-9,12H2,1H3,(H,22,23)/b4-3-,11-10+/t13-,14+,15-,16+,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=325.2000 COLLISION_ENERGY=18 RTINSECONDS=1.2 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=153 56.43 10000 57.22 2558 58.66 39360 60.33 2764 66.41 6468 67.06 8135 68.92 29810 70.96 98390 77.21 1819 79.05 5915 79.87 2379 80.8 70040 81.46 1990 82.88 1144000 84.93 69870 90.45 2441 91.08 15430 92.38 297 92.93 48540 94.72 55980 96.38 6430 96.95 64940 97.99 8018 98.96 137600 101.04 14530 102.84 2689 104.86 30690 105.67 12580 106.23 1414 106.95 32690 107.78 144200 108.87 91180 109.62 3176 110.89 600800 112.45 8253 113.07 58530 114.45 1711 115.07 8098 117.22 634 117.92 1455 118.65 3983 119.21 27050 120.95 80090 122.36 15540 123 113200 125.01 141900 126.93 60170 128.93 7599000 130.76 11240 131.45 739 132.99 208200 134.17 19820 134.94 235100 135.7 5543 136.47 3283 137.02 96960 138.64 12090 139.19 36210 141.41 9559 142.96 637200 144.54 14500 146.96 45480 147.86 79160 148.4 11890 149.06 56910 149.75 3987 151.01 701100 152.97 13020 154.89 267200 158.99 844300 161 316500 162.95 169500 164.96 910700 166.98 167100 168.97 7187 170.73 11390 171.68 1752 173.1 137000 173.9 1902 174.91 56990 175.75 29100 176.94 1473000 178.91 85720 180.74 18960 183.01 11780 184.24 1770 184.95 12500 185.51 1970 186.76 44310 188.16 431 188.92 209100 190.87 399100 192.32 4464 193.07 34920 194.34 4825 195.16 10070 196.5 1376 198.88 32150 199.6 8441 201.02 240200 201.97 2070 203.7 27610 204.9 115100 207.61 873 211.35 10330 212.47 743 214.72 6080 215.63 20840 217.03 79430 219.05 683000 221.21 1521 223.38 3271 225.08 9675 227.04 1073000 229.98 2703 230.92 8318 231.55 2453 232.92 51830 233.47 4430 235.04 709900 237 75870 237.51 1721 238.21 5357 240.54 191 242.42 3578 243.66 1751 245.05 1379000 246.51 15480 247.34 8216 248.69 8598 250.63 9976 251.24 49900 252.38 1916 252.95 118700 259.33 793 260.96 363400 262.95 2059000 265.86 3192 266.44 2154 268.72 557 269.29 10970 270.92 1556000 276.73 14960 279.2 36880 280.98 2869000 282.73 1638 286.96 36290 288.96 2713000 305.05 2248 306.96 5317000 311 979 322.85 2576 324.96 10960000 END IONS BEGIN IONS SPECTRUMID=309 NAME=7S,10S-diHOME (LMFA02000060) SMILES=C(CCCCC[C@H](O)/C=C/[C@@H](O)CCCCCCCC)(=O)O FORMULA=C18H34O4 INCHI=InChI=1S/C18H34O4/c1-2-3-4-5-6-8-11-16(19)14-15-17(20)12-9-7-10-13-18(21)22/h14-17,19-20H,2-13H2,1H3,(H,21,22)/b15-14+/t16-,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=313.2000 COLLISION_ENERGY=18 RTINSECONDS=5.68 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=145 52.65 2954 54.8 40870 55.74 1214 56.82 201100 58.84 140300 60.32 456 60.82 51710 64.94 1647 66.87 2704 68.81 97770 70.89 1144000 72.61 15750 73.28 5301 79.86 83100 80.98 35090 82.54 7827 83.08 467200 83.95 215100 84.99 37790 86.3 2373 86.97 6291 92.78 5366 94.88 2176000 96.9 32010000 98.93 6794000 100.67 2075 103.16 4501 104.52 2240 105.15 1665 105.86 2429 106.85 16390 107.78 1833 108.88 109900 109.49 8669 110.16 2634 110.94 40330 112.96 872800 114.98 458400 118.8 4503 120.45 1131 121.14 3807 122.47 4758 123.06 35020 123.75 9348 125.03 621500 127.02 3240000 132.77 5607 134.99 463400 137 970100 138.99 1270000 141.04 9148000 143 2154000 147.08 6345 148.77 3541 150.22 13190 151.11 47740 151.98 1118 152.96 814000 153.84 87490 155.04 3018000 156.98 256500 159.7 4950 161.07 11170 161.68 792 162.9 1106 163.68 77000 164.45 58200 165.29 8044 167.02 675200 169.02 5867000 170.95 874100 173.25 422 174.51 2481 176.91 56210 177.67 32210 178.99 4126000 180.94 159200 182.04 18260 183.02 50820 189.91 569 190.55 7499 191.26 36190 192.08 5991 193.07 80070 193.82 549 195.07 1512000 196.05 14200 196.99 2642000 199.12 41340 200.63 822 201.22 19550 203.23 1997 204.81 19540 205.48 6933 206.06 1693 207.22 1377 209.54 924 211.01 61130 211.64 4416 213.02 279000 215.05 814600 218.96 54150 219.54 5269 221.04 203100 221.55 5033 222.67 9427 223.26 44890 224.75 721 225.39 13340 230.68 14730 231.33 9485 233.17 206000 235.11 51850 236.06 1876 236.69 1355 237.28 12960 238.53 2156 239.1 67820 239.61 2863 240.81 8612 242.51 255 243.45 165 247 74630 249.08 1664000 251.08 6995000 256.7 1689 257.32 8209 259.05 112000 263.07 4398 264.25 1672 264.86 6690 267.04 2103000 269.07 899000 270.7 1101 271.75 1064 273.47 409 275.01 268100 275.59 4523 277.03 2399000 282.98 2024 284.93 6345 293 8730000 295.02 25560000 311.02 1691000 313.04 368400000 END IONS BEGIN IONS SPECTRUMID=310 NAME=8(E),12(Z)-10-HODE (LMFA02000436) SMILES=C(CCCCCC/C=C/C(O)C/C=C\CCCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11-12,15,17,19H,2-7,9-10,13-14,16H2,1H3,(H,20,21)/b11-8-,15-12+ ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=18 RTINSECONDS=8.05 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=103 51.89 968 55.17 3330 56.78 13550 58.24 6760 58.86 69640 62.49 403 64.76 1179 67 1451 68.81 38160 69.34 256 70.98 18160 72.78 758 78.83 480 79.49 1469 80.52 671 81.03 1897 81.91 4166 82.84 62860 84.68 28230 85.36 2612 90.67 2613 92.55 830 93.32 4995 94.56 6450 95.17 14140 96.86 9988 98.67 2877 100.89 4239 101.4 348 103.13 829 105.87 321 108.89 76470 109.42 3418 110.96 31360 113 2685 113.64 387 117.41 980 118.4 1247 118.95 415 120.93 18340 121.45 382 122.84 33840 123.43 8628 126.5 4281 127.09 39890 129.03 1257 134.16 852 135.95 1952 136.97 184500 138.99 1593000 140.81 4447 142.91 1291 148.61 6238 149.43 1470 153.1 17630 153.8 3101 154.98 6897000 156.32 484 156.98 9676 158.86 2252 160.97 2197 164.01 1591 164.97 330300 166.46 4424 177.36 3704 179.04 48830 179.69 320 180.94 58910 182.94 49510000 184.44 8912 195.04 4729 196.58 178 204.89 12810 205.55 1955 206.64 4239 208.42 3390 216.72 60 217.24 820 220.26 4723 226.9 14410 231.46 3011 233.09 186600 234.41 2435 237.88 4492 239.14 3693 240.64 1733 241.15 4635 249.15 15180 251.11 296600 256.76 8228 257.41 1921 258.59 8687 259.18 67710 262.68 1401 265.32 4436 266.99 44770 267.55 1262 274.87 44770 277.01 6192000 288.57 2271 292.53 14080 293.03 277100 295.01 48610000 END IONS BEGIN IONS SPECTRUMID=311 NAME=10(S)-hydroxy-8E-octadecenoic acid (LMFA01031133) SMILES=C(CCCCCC/C=C/[C@@H](O)CCCCCCCC)(=O)O FORMULA=C18H34O3 INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=297.2000 COLLISION_ENERGY=18 RTINSECONDS=9.13 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=83 58.2 6387 58.85 143600 60.37 1645 61 500 68.39 1003 70.58 14370 71.17 8959 74.78 1069 79.73 381 80.56 4892 81.16 2016 82.35 3710 82.91 120100 85.89 1006 86.82 804 92.36 624 94.72 11350 95.42 901 96.62 21510 97.32 2656 98.71 1085 99.26 2348 105.87 165 109 2175 110.01 1193 110.86 18220 113.28 6867 114.36 2793 118.62 1280 120.69 6403 122.76 10560 125.16 6418 126.37 710 127.04 1912 131.36 1494 136.96 321500 138.97 229600 141.01 850900 147.54 5066 151.41 947 154.99 18800000 158.87 1803 163.76 6110 167.03 14760 168.5 4780 170.73 18150 172.56 1843 174.78 1698 175.33 7952 179.25 2458 184.49 15750 185.14 2453 186.67 1886 188.58 6869 191.43 267 193.3 1344 194.72 8484 199.6 1350 201.47 772 204.61 1359 205.23 1974 206.89 1366 207.5 1001 208.78 2432 223.17 5805 225.5 3207 226.76 1592 227.43 1655 232.58 5781 234.91 392 239.05 698 243.07 10400 245.62 528 251.09 271000 253.07 81550 259.15 49280 261.02 370900 265.34 381 276.26 1251 279.03 17270000 280.8 624 295.03 1334000 297.02 76700000 END IONS BEGIN IONS SPECTRUMID=315 NAME=9,10-EpODE (LMFA02000015) SMILES=C(CCCCCCC[C@@H]1O/C/1=C\C=C/CCCCC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,13,17H,2-6,8-9,11-12,14-15H2,1H3,(H,19,20)/b10-7-,16-13-/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=15 RTINSECONDS=8.26 (cis) CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=114 56.54 1104 57.1 9823 58.82 114300 66.5 4526 67.01 18500 68.38 1686 68.9 4400 70.81 3530 72.58 1591 73.35 911 74.54 3686 77.04 331 78.76 3975 80.12 12790 81.12 4236 82.41 3200 82.99 29680 85 7023 87.14 4659 91.16 1918 92.92 18990 94.86 31100 96.8 17590 100.46 4405 104.78 10080 106.22 3365 106.95 29730 108.46 2497 109.04 72090 110.49 3321 111.32 2015 112.95 13650 118.42 1452 119.14 6440 120.99 3499000 123.1 27620 124.83 221000 126.91 31240 129 3950 132.94 3326 134.75 1826 135.46 682 136.95 22410 138.92 46630 140.95 64890 143.29 3393 146.91 13400 148.21 372 148.88 127400 149.55 2718 150.14 11250 151.01 30730 153.17 41860 154.4 13500 154.95 177300 161.02 2689 162.89 39440 163.41 890 165.03 17880 166.37 539 168.12 4430 168.91 22850 170.94 11630000 173.48 7862 176.97 629000 178.95 8724 181.07 24100 182.93 539500 184.95 889600 187.23 3645 188.98 20730 189.54 3323 190.41 4080 191.01 26340 194.66 11430 195.28 16780 196.96 292600 199.03 11870 201.3 9685 202.65 20350 203.24 18930 204.89 12610 206.73 161 210.98 2571 212.59 14090 213.15 7903 217.66 1647 218.53 1447 219.1 31120 222.81 9629 223.45 1117 228.9 1009 231.06 1508000 234.71 20300 235.32 40730 238.07 6716 238.69 16280 239.29 14480 242.78 1583 247.07 10080 249.43 7520 250.59 6354 254.36 1479 255.18 13760 256.53 8997 257.05 172200 258.91 6545 265.02 45190 273.14 59130 275 12640000 276.85 7806 283.66 1265 291.05 58360 292.99 7543000 END IONS BEGIN IONS SPECTRUMID=316 NAME=9(10)-EpOME (LMFA02000037) SMILES=C(CCCCCCCC1OC1C/C=C\CCCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7- ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=18 RTINSECONDS=9.49 (cis) CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=144 53.18 1533 54.6 3024 56.4 11300 57.03 58050 58.09 1748 58.85 267300 60.54 1516 61.5 1304 67.1 3311 69.12 8290 70.71 33720 71.3 2070 72.52 1538 76.85 834 79.65 8653 80.44 5112 80.96 20330 82.84 140200 84.76 4027 85.41 3727 86.86 6698 87.37 245 91.4 994 92.84 8349 94.95 29410 96.75 80370 97.41 3400 98.64 302 99.27 4734 100.9 10530 105.92 5511 107.16 1989 108.55 678 109.19 6292 111.02 20300 112.88 17430 113.96 1892 115 6293 117.16 578 119.2 5868 123.03 749700 125 596500 126.19 13790 127.08 177700 128.63 637 129.33 4268 130.49 1560 133.32 258 133.94 1881 134.82 15750 135.61 6297 136.91 19790 139.03 114000 139.91 516 141.03 496100 142.15 1879 143 863 143.5 330 144.71 546 146.32 472 147.6 8046 148.63 2877 149.16 1983 149.75 3852 150.94 364100 152.04 941 152.96 127400 153.91 2203 154.94 335700 156.71 3912 159 14450 160.09 9647 163.03 22360 164.94 31490 166.83 15540 167.83 10430 168.81 22910 170.94 25810000 172.15 2387 172.77 3224 175.41 6604 176.43 3445 177.09 20290 178.95 92230 179.54 16640 180.89 10820 181.87 2107 182.98 1471000 184.97 283500 187.21 12470 189.06 11150 189.73 214 190.48 3469 193.19 8821 195.73 8669 196.92 49640 197.49 1888 198.96 16070 199.54 807 201.38 2198 202.74 6252 203.34 11590 204.49 9132 205 113300 205.64 18210 206.53 3276 208.73 1548 210.26 5782 216.36 871 216.91 2500 218.41 687 219.01 36280 219.54 579 221.59 6393 222.4 1368 223.06 1893 228.33 1268 229.39 1638 230.33 5975 233.09 484500 238.95 3753 241.1 14590 248.15 2716 248.7 5322 249.25 17610 251.03 177500 251.59 3648 253.03 3365 255.4 1331 256.95 38070 257.52 1249 259.06 496000 260.56 501 261.26 13610 262.24 1370 263.01 1999 264.78 5578 266.53 5136 267.07 84830 275 414300 277 26720000 292.46 6373 292.98 299700 295.02 11690000 END IONS BEGIN IONS SPECTRUMID=317 NAME=9(Z),12(Z),15(Z)-6,7-DiHOTrE (LMFA02000435) SMILES=C(CCCCC(O)C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C18H30O4 INCHI=InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-13-16(19)17(20)14-11-12-15-18(21)22/h3-4,6-7,9-10,16-17,19-20H,2,5,8,11-15H2,1H3,(H,21,22)/b4-3-,7-6-,10-9- ADDUCT=[M-H]- PEPMASS=309.2000 COLLISION_ENERGY=18 RTINSECONDS=5.17 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=128 54.73 304 56.76 25590 57.27 3483 57.93 107600 58.9 92990 60.61 23450 66.87 63820 68.97 132500 70.97 52690 72.38 12740 72.9 91790 74.91 410700 76.47 1680 78.8 116500 80.21 5097 80.92 144400 82.87 3149000 84.9 1581000 86.91 107000 89.02 1977 90.57 6719 92.84 20460 94.87 301600 96.89 2375000 98.81 337400 100.09 3683 100.86 146100 104.61 12490 105.41 5161 105.95 3050 106.96 19390 108.03 4981 108.88 40510 109.42 3204 110.72 183100 111.27 16060 112.94 3478000 114.97 2037000 117 30440 118.71 21390 119.9 4973 120.92 140600 121.44 2739 122.9 1301000 123.98 4104 124.9 276100 126.95 130700 128.97 2436000 130.69 3167 132.06 6818 132.92 35650 135.04 191700 136.68 38440 138.84 85700 139.55 18170 140.96 11300000 142.98 503400 145.38 7923 146.73 3416 148.99 3100000 150.96 3127 152.9 39860 154.88 258800 156.49 11800 157.01 104100 157.74 8917 158.93 13390000 160.99 624300 162.97 279800 165.37 2196 166.21 5260 167.11 61680 168.89 77660 173.21 14770 174.88 175200 175.41 41760 176.88 38270 179 225000 180.76 44500 181.46 24100 182.16 13670 184.94 3173 187.29 16900 188.98 401600 190.53 40590 191.43 6098 194.61 3082 196.53 4087 200.75 18140 201.31 2504 202.81 3338 203.35 3188 206.84 94290 207.49 25360 212.72 11020 213.33 6516 216.72 15280 219.22 38820 222.11 7231 222.71 37840 223.35 14230 224.48 16660 226.66 3655 229.08 937800 230.66 546 231.24 1532 232.63 10110 235.07 12310 236.8 4333 237.56 1652 239.68 2157 242.91 15120 245.09 27620 246.99 286100 251.3 13930 253.16 583 254.8 40620 262.94 25140 264.6 6715 265.75 932 271.06 11540 273.01 973400 289.05 2274 290.97 3479000 301.84 3855 306.89 111000 307.5 7839 309 6641000 END IONS BEGIN IONS SPECTRUMID=760 NAME=8-isoPGF2alpha (LMFA03110001) SMILES=C([C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)/C=C\CCCC(O)=O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.05 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=7 273.105 188460 291.102 634620 299.16 246150 309.1664 1311500 317.1841 496920 335.1609 663850 353.1601 19165000 END IONS BEGIN IONS SPECTRUMID=318 NAME=15-hydroxy-linoleic acid (LMFA02000316) SMILES=C(CCCCCCC/C=C\C/C=C\CC(O)CCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h4,6,10,12,17,19H,2-3,5,7-9,11,13-16H2,1H3,(H,20,21)/b6-4-,12-10- ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=18 RTINSECONDS=7.48 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=148 54.39 887 55.01 416 56.74 40530 57.55 3253 58.86 723300 66.52 1260 67.05 9266 69.09 14240 70.91 542100 73.19 277 76.93 1822 78.87 1318 79.92 30390 80.96 59750 82.91 357200 84.88 539300 90.48 617 91 1726 92.45 3976 93.03 8598 93.67 311 94.93 78320 96.84 301900 98.45 1277 99.01 45840 100.99 8292 104.58 5097 105.86 16440 106.89 336 108.31 5943 108.96 87680 110.91 128500 112.18 6450 112.97 52380 114.31 4197 117.31 3728 118.79 10880 119.61 548 120.25 3854 120.99 21410 122.41 7910 123.08 80800 124.51 8682 125.1 40140 127.53 2056 134.03 1516 134.91 22200 135.95 3747 136.94 39170 138.64 3190 139.38 7558 140.3 4126 140.85 15210 142.83 10560 143.35 2531 144.89 2652 146.27 1357 147.68 2115 148.52 6512 149.15 32410 150.99 92550 151.63 1960 153.93 2039 154.47 2324 155.04 12130 157.31 589 158.72 3877 159.51 206 160.42 2123 161.1 1920 162.33 1199 163.1 24080 164.96 2200 166.07 1038 166.64 6430 167.23 28670 168.26 31140 169.16 7736 170.85 3833 171.41 3140 173.36 963 176.18 2425 176.9 58380 178.56 4135 179.12 135100 179.91 3083 180.65 4742 181.26 45970 182.11 53780 182.77 16160 184.87 2051 186.1 3294 186.98 72340 188.54 13350 189.21 8708 190.5 2435 191.08 29360 193.59 527 194.56 28040 195.45 13710 196.84 27220 197.48 1686 198.41 2611 199.21 8279 200.46 719 201.19 716 201.82 1844 202.55 3689 203.06 67790 203.57 922 205.01 1531000 207.08 438400 208.96 42650 209.65 6546 215 5194 219.17 27660 219.73 3948 221 26660 221.59 3106 223.06 106400000 224.45 2572 225.25 7389 228.84 2981 233.1 687400 235.51 3117 238.26 1735 238.92 1080 240.91 5274 243.14 6806 244.52 1082 246.8 1596 249.04 223000 249.68 1653 251.11 112000 252.21 3790 253.1 3520 257.07 33730 259.1 446500 260.88 27670 261.55 2569 265.21 461 267.37 4045 272.79 3022 275.01 657500 277 67740000 286.63 4620 292.98 1206000 295.02 93360000 END IONS BEGIN IONS SPECTRUMID=369 NAME=12S-HETE-d8 (LMFA03060081) SMILES=C(/[2H])(\CCCC(=O)O)=C(/[2H])\C/C(/[2H])=C(/[2H])\C=C(/[2H])\[C@@]([2H])(O)C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1/i7D,8D,9D,10D,11D,13D,17D,19D ADDUCT=[M-H]- PEPMASS=327.0000 COLLISION_ENERGY=-19 RTINSECONDS=4.05 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=21 140.0175 2177466.3 140.4 958085.1 142.08 958085.2 169.005 870986.5 183.992 3832340.5 184.32 1741973 209.52 435493.3 264.1365 3135551.3 265.1788 8361470.5 267.12 522591.9 283.14 1219381.1 288.84 435493.3 307.92 6009806.5 308.28 1916170.3 309.12 8622766 310.08 435493.3 327.0066 175503776 327.96 12368008 328.2642 2700058 328.56 783887.8 328.89 958085.1 END IONS BEGIN IONS SPECTRUMID=319 NAME=17-Hydroxylinoleic acid (LMFA02000399) SMILES=C(CCCCCCC/C=C\C/C=C\CCCC(O)C)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,7,9,17,19H,4-6,8,10-16H2,1H3,(H,20,21)/b3-2-,9-7- ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=18 RTINSECONDS=7.2 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=120 56.84 53200 58.91 143200 61.24 2169 62.89 1085 68.57 1713 70.4 12920 71.03 44480 74.95 1090 79.42 541 79.94 39830 80.87 11550 81.47 1008 82.39 3475 82.96 97870 84.73 1792 85.32 384 85.98 972 86.85 959 92.88 18170 94.4 1819 94.91 24390 96.42 5674 96.94 112000 99 23050 101.01 6800 106.57 1127 107.25 10530 108.96 33350 110.78 54070 111.35 15140 113.01 15980 120.64 903 121.22 7558 122.74 18040 123.47 2653 124.91 28630 125.8 2208 127.02 57610 131.08 4118 133.61 3075 136.68 9326 137.32 19550 139.01 20740 139.79 9367 141.01 68740 143.05 8590 147.86 1629 149.25 3690 150.35 2337 150.88 7933 152.92 32190 153.46 1717 154.9 14960 156.04 3120 160.67 2297 161.52 4965 164.66 6801 165.29 9475 166.7 4957 167.69 3450 168.38 1524 169.17 1148 171.52 2588 172.88 878 173.83 515 174.56 439 176.85 8644 177.64 547 178.92 41590 181.94 11090 184.56 1177 185.13 3464 191.41 601 192.59 768 195.93 3826 196.65 1350 199.01 6203 200.72 732 201.3 1872 204.67 905 205.19 11230 207.48 2323 208.59 1390 209.25 6248 211.35 370 214.54 2185 218.08 1291 219.47 562 220.95 10690 222.1 3465 224.05 482 224.62 3338 226.85 13450 229.03 2450 231.52 253 233.03 247200 235.1 143200 236.39 2873 237.02 16150 242.65 3574 243.38 5181 244.45 847 245.36 2022 249.02 131300 251.03 10600000 252.98 1077 255.36 3179 256.71 1215 257.43 2904 258.63 19610 259.19 66120 260.69 10650 261.34 3399 265.94 2910 267.26 561 274.94 74950 277.02 6078000 278.86 11200 293 818300 295.02 59280000 END IONS BEGIN IONS SPECTRUMID=320 NAME=18-Hydroxylinoleic acid (LMFA02000398) SMILES=C(CCCCCCC/C=C\C/C=C\CCCCCO)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5- ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=18 RTINSECONDS=7.37 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=122 54.53 2727 56.59 8582 57.21 2692 58.16 6587 58.82 96000 61.72 201 64.36 264 67.22 1927 68.42 479 70.84 84670 75.24 1392 79.73 22890 80.36 30800 81.18 18730 82.85 71340 85.24 4883 86.53 2019 87.22 3158 88.98 1671 92.72 20940 93.28 4348 93.86 1653 94.4 1465 94.95 13760 96.83 88750 98.81 4168 99.31 1601 101.19 1994 105.62 1088 107.02 21410 108.4 1718 109.14 17650 110.91 92830 112.95 43160 116.9 647 119.06 2814 119.68 4109 120.78 7936 122.4 1852 122.98 25430 124.49 5061 125.1 7302 126.46 4846 127.12 54 131.27 3128 133.32 1612 134.49 1909 135.21 10950 136.56 701 137.14 425 137.86 3483 138.9 15750 139.69 990 141.02 113500 142.56 3198 143.33 6740 144.86 2214 145.44 1919 147.3 4431 148.34 707 149 13300 155.08 74960 159.34 2196 163.29 1597 164.9 18690 166.76 1507 167.56 9867 169.12 2817 169.69 958 175.85 2042 179.22 9606 179.77 2158 181.02 45420 181.97 7703 182.98 21760 193.12 9380 194.83 22780 195.56 601 196.29 22190 197.06 9923 202.51 2929 203.53 895 204.86 411 208.44 1416 208.96 4592 215.06 4065 218.52 3068 219.08 15990 220.57 1693 221.14 68870 222.79 4964 223.35 13210 224.41 3587 225.09 3659 230.42 3297 233 36590 233.56 9144 235.39 6951 237.07 35290 239.1 325 240.86 1266 243.64 981 244.74 4816 247.02 104100 247.74 2300 248.55 9230 249.12 314100 251.14 63870 253.4 2643 256.82 1659 257.33 6204 259.05 115800 260.85 5875 265.02 2488000 266.89 71690 267.53 15180 274.98 101900 277.02 6518000 278.47 3514 282.61 1111 292.96 804500 295.03 76100000 END IONS BEGIN IONS SPECTRUMID=321 NAME=gamma- 6(7)-EpODE (LMFA02000042) SMILES=C(CCCCC1OC1C/C=C\C/C=C\CCCCC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h6-7,9-10,16-17H,2-5,8,11-15H2,1H3,(H,19,20)/b7-6-,10-9- ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=18 RTINSECONDS=8.91 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=112 56.36 4141 56.91 54780 58.78 263600 60.84 17410 64.87 1031 67.02 12050 68.79 54750 69.29 738 70.74 22920 72.98 1936 78.78 1044 79.65 9633 80.68 131700 81.25 49810 82.88 2593000 84.35 1042 84.98 102600 87 1782 90.51 3966 91.21 3813 92.74 6726 94.93 63420 95.47 2106 96.9 545400 98.92 633400 100.03 1324 100.58 5373 101.16 3036 103.92 3909 105.36 13950 106.85 13170 107.8 8111 108.92 31540 110.94 447400 112.93 1242000 115.05 2933 116.61 616 118.49 1171 119.23 7958 120.23 3654 123 55780 123.78 4058 124.96 382700 126.94 134100 128.95 2249000 133.52 7950 137.03 83210 139.08 32870 140.94 1193000 142.2 1434 142.99 500500 147.19 1685 148.95 21510 150.17 303 151.07 173800 151.87 2730 152.45 874 153.12 7408 154.98 186100 157.08 23900 157.73 2978 160.08 3571 161.14 11770 163.04 1243000 165.07 27210 166.63 169 167.97 1249 169.46 2738 172.37 8132 174.52 10730 177.02 402300 178.07 766 178.83 26740 179.43 7145 181.55 3198 186.5 3296 187.12 1005 189.07 11700 191.04 690200 195.07 55110 195.7 3523 196.99 6841 200.6 1112 201.31 2379 202.94 187500 204.98 2935 207.64 1815 209.07 63720 212.88 5119 215.02 3048 219.09 1321 229.14 7401 231.05 756300 237.06 8350 238.92 11400 239.56 10210 246.5 2360 247.1 19280 249.09 240400 254.79 2435 255.52 5336 256.87 73100 257.48 15980 260.18 3591 264.49 810 265.36 2656 266.66 2073 272.47 8027 273.03 5574 274.96 1626000 290.76 8588 293 2134000 END IONS BEGIN IONS SPECTRUMID=322 NAME=gamma- 6,7-DiHODE (LMFA02000048) SMILES=C(CCCCC(O)C(O)C/C=C\C/C=C\CCCCC)(=O)O FORMULA=C18H32O4 INCHI=InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-13-16(19)17(20)14-11-12-15-18(21)22/h6-7,9-10,16-17,19-20H,2-5,8,11-15H2,1H3,(H,21,22)/b7-6-,10-9- ADDUCT=[M-H]- PEPMASS=311.2000 COLLISION_ENERGY=18 RTINSECONDS=6.22 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=92 56.91 1124 57.72 19870 58.76 18190 60.91 4691 68.44 381 69.08 16040 71.06 3425 72.84 8368 74.53 9492 75.06 42940 78.72 11440 79.33 2749 80.67 4223 81.21 8955 82.87 478700 84.89 228800 86.49 3645 87.02 15110 92.62 696 93.17 293 94.86 37190 96.92 507600 98.49 3618 99.01 31360 100.36 1917 101.22 2439 102.88 396 104.2 3138 106.57 532 107.11 2182 108.59 2650 110.96 24370 112.94 535100 114.92 447500 120.51 3123 122.94 231200 124.56 21460 125.22 35950 126.91 21590 128.96 496300 132.97 6634 137.03 3114 140.98 2004000 143.16 11330 150.56 12230 151.11 48000 152.7 9519 153.23 2640 154.44 6580 155.02 33240 156.82 7987 157.56 947 158.95 1977000 160.73 350 162.09 3964 162.98 83450 166.84 4122 171.44 1313 176.88 31730 177.48 5003 180.99 28870 188.56 983 189.46 3709 190.81 76030 194.51 7862 197.56 2340 200.86 3899 203.56 6178 204.91 46 208.86 10270 209.38 12670 213.32 1740 216.5 480 228.46 1363 231.23 118500 232.81 782 234.82 2848 241.38 1609 242.79 8459 248.9 50810 249.61 12100 250.31 2216 253.07 977 256.71 2421 260.9 1216 263 357 273.32 2969 274.99 346000 282.81 10210 293 1264000 309.08 60930 311.01 1893000 END IONS BEGIN IONS SPECTRUMID=323 NAME=9(Z),13(E)-12-HODE (LMFA02000446) SMILES=C(CCCCCCC/C=C\CC(O)/C=C/CCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,11-12,14,17,19H,2-8,10,13,15-16H2,1H3,(H,20,21)/b12-9-,14-11+ ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=26 RTINSECONDS=7.86 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=116 52.86 3943 54.39 197 54.96 22420 56.83 16250 57.69 54840 58.85 95350 61.94 1577 68.39 213 68.89 10400 70.82 216000 71.87 5115 80.02 5319 80.59 1638 81.19 7857 82.04 12430 82.9 89380 85.07 1442 86.17 5157 89.16 782 93.2 250 94.78 21910 96.91 123600 98.88 77430 100.45 6203 105.95 2365 108.76 29220 109.32 621 110.95 2173000 112.29 320 112.91 126900 113.96 6294 119.44 4055 120.2 1283 121.12 3465 123.09 7118 124.98 9897 125.73 2188 126.96 1044000 128.12 13220 131.34 295 133.35 1828 134.99 11340 135.88 1160 136.5 1237 137.15 1407 138.97 19000 139.8 1428 140.42 1831 141 49280 144.89 2887 145.41 1506 146.14 1952 146.87 9812 148.87 11360 151.38 2931 152.68 2625 153.31 7804 154.09 6086 154.9 13980 162.82 26510 163.43 81 165.01 277500 166.48 15330 167.01 94000 167.79 3122 168.83 3646 176.53 2551 177.53 1560 180.77 34770 181.7 124500 182.98 42830000 184.45 1721 191.96 531 192.66 30870 193.29 19540 196.43 6707 202.62 878 203.13 7441 204.87 17840 205.39 9045 208.44 2448 209.77 5193 210.93 708300 217.21 1623 218.89 4196 219.57 3077 223.69 3508 225.26 1619 231.24 4293 232.65 6334 233.29 38320 235.55 2209 238.77 724 239.69 367 240.79 7332 243.09 2420 244.59 1876 248.69 2616 249.21 13730 251.05 167200 252.28 308 255.32 2628 256.64 5143 257.32 7238 258.56 14210 259.13 35070 261.11 1224 265.36 1687 266.59 6382 267.26 25430 274.92 40320 275.48 9185 277 2056000 293.04 108500 293.59 1983 295 1909000 END IONS BEGIN IONS SPECTRUMID=324 NAME=9(Z),15(Z)-13-HODE (LMFA02000419) SMILES=C(CCCCCCC/C=C\CCC(O)C/C=C\CC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11,17,19H,2,4-6,8,10,12-16H2,1H3,(H,20,21)/b9-7-,11-3- ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=18 RTINSECONDS=7.64 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=78 55.23 900 56.55 3909 57.83 618 58.44 1901 68.78 5289 70.95 849 74.58 1271 76.3 1349 79.12 1240 80.96 144 82.5 1912 83.09 5610 84.65 624 86.78 422 88.73 705 90.78 460 95.03 3092 96.85 53050 98.53 1955 104.86 214 108.82 4946 111.03 8924 112.54 1386 113.12 803 118.84 449 120.64 706 127.51 1733 130.93 2791 133.21 596 137.24 459 140.42 1088 141.21 4258 144.97 502 150.93 6833 151.49 1249 152.43 36 154.92 3746 156.71 958 162.29 1597 162.82 6210 163.47 1365 166.36 384 168.75 8057 169.36 3623 172.73 288 178.94 21320 179.51 344 180.96 55570 181.68 4217 182.26 1351 185.02 7623 189.04 14370 195.43 11620 196.99 470200 198.56 156 202.99 1626 205.29 3192 207.05 145900 208.78 381 209.47 94 211.62 2530 214.49 2646 215.15 3940 218.99 521 221.28 112 225.03 8702000 237.78 2060 244.52 3804 252.14 835 254.26 2443 255.36 646 256.79 1213 258.6 3757 259.3 5748 277.04 1176000 292.97 181900 293.58 4866 295 15450000 END IONS BEGIN IONS SPECTRUMID=325 NAME=9(Z),15(Z)-13-oxo-ODE (LMFA02000420) SMILES=C(CCCCCCC/C=C\CCC(=O)C/C=C\CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11H,2,4-6,8,10,12-16H2,1H3,(H,20,21)/b9-7-,11-3- ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=26 RTINSECONDS=8.04 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=117 52.78 186 55.02 4564 56.82 276700 57.85 3082 58.77 47920 66.81 25220 67.33 1150 68.38 1526 68.97 34890 70.91 92270 76.43 1746 79.32 1370 79.96 53830 81 12540 82.88 84150 84.74 53790 85.44 4970 91.71 1780 92.46 7140 93.03 23750 94.87 386200 96.94 125400 98.44 609 98.96 13960 102.67 3024 103.92 2137 105.84 29550 106.65 7756 107.43 3408 108.89 67930 110.96 1232000 112.94 532500 119.73 5044 120.9 12240 121.97 2435 122.92 61560 123.49 1208 124.99 87950 125.55 3242 126.96 39340 129.22 5564 131.89 251 133.07 5046 133.84 7162 134.96 36750 136.62 1108 137.39 3391 138.94 73810 140.5 1040 141.02 15850 144.79 1113 148.93 56910 150.96 19530 152.87 9221 153.97 295 155.01 49490 158.56 1830 159.19 11910 162.55 12010 163.16 61480 167.01 72260 167.83 1867 168.96 284100 171.13 5524 174.98 12020 177.04 23940 179 1319000 180.96 473500 182.21 6658 186.11 2418 187.06 11010 192.35 4583 193.49 10320 195 154900 195.55 1924 196.06 3783 196.59 14980 197.11 81940 201.27 1384 203.22 1774 205.03 797400 206.52 10390 211.33 2286 214.63 3882 215.19 3536 218.75 5475 222.44 1082 222.99 47790 223.53 3776 224.71 22140 225.41 1631 228.77 1171 230.8 120 231.55 1132 232.4 1878 233.04 26970 234.85 177 236.9 3701 238.98 67020 239.52 1371 242.74 228 245.85 1156 249 73330 249.54 2069 250.19 192 251.01 30670 251.64 2074 252.55 587 256.95 13570 257.47 1127 263.08 1577 265.19 16390 272.58 3060 273.3 1010 275 138200 291.08 12230 293.01 4653000 END IONS BEGIN IONS SPECTRUMID=326 NAME=Ricinoleic acid (LMFA02000184) SMILES=C(CCCCCCC/C=C\C[C@H](O)CCCCCC)(=O)O FORMULA=C18H34O3 INCHI=InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1 ADDUCT=[M-H]- PEPMASS=297.2000 COLLISION_ENERGY=18 RTINSECONDS=8.58 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=62 57.02 7446 58.41 330 68.35 240 68.97 4303 70.38 330 78.91 2248 82.85 26010 84.75 68 86.76 2850 94.39 199 96.46 5088 97.01 29620 102.37 273 108.69 12750 110.76 47400 111.33 13300 112.95 426500 115.22 260 122.97 394 126.45 795 127 48100 127.52 2906 129.03 1789 130.7 1726 132.72 786 137.05 5691 146.66 5103 163.31 11780 164.55 12510 165.07 205600 166.88 28450 167.71 3916 174.41 2267 176.75 9346 182.98 56700000 184.94 468 190.51 653 200.96 4104 205.35 855 211.52 1614 214.93 1769 215.54 1931 219.05 3552 220.04 5006 222.7 9007 224.62 3905 225.36 1116 225.91 2968 242.75 5003 248.94 6134 251.14 37410 253.2 7695 258.54 1578 260.96 66300 261.53 3474 265.08 3496 267.37 1555 268.58 1779 279.03 10720000 281.13 2283 295.04 470800 297.03 57390000 END IONS BEGIN IONS SPECTRUMID=327 NAME=12-OxoOME(9Z) (LMFA02000268) SMILES=C(CCCCCCC/C=C\CC(=O)CCCCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9- ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=26 RTINSECONDS=8.97 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=110 52.33 420 53.27 1731 54.25 3386 54.86 3268 56.29 2970 56.84 336500 57.98 238 58.77 24170 64.43 294 66.55 611 68.81 17750 70.4 1888 70.98 44340 76.49 494 79.65 19370 80.37 44020 81.04 16410 81.76 644 82.91 127100 84.68 2035 85.3 2839 90.68 621 94.86 54000 96.9 87270 98.83 34480 100.82 3527 105.15 1005 107.21 1216 109.03 75390 110.94 1140000 112.99 25260 117.49 379 119.39 1316 119.98 999 122.91 6186 124.45 5877 124.98 28700 125.62 1702 127.03 1857000 128.93 44610 134.49 777 135.02 5623 136.98 72170 138.54 2401 139.12 59950 141.12 33970 142 1418 144.69 4007 147.02 25450 148.5 9250 149.1 24030 153.03 243700 154.96 143300 155.59 911 159.66 991 160.79 1225 162.92 60900 165 2769000 166.92 468400 168.3 5175 173.26 1209 177.04 2348 177.79 2439 179.29 1111 179.88 1156 180.5 1906 181.05 124700 182.22 8483 182.99 290800 184.23 2700 185 1087 189.35 1565 191.43 16120 192.28 3134 193.55 1311 195.14 3647 197.11 969 199.52 1378 203.1 738 205.7 477 207.46 203 210.9 2499 219.2 2742 220.94 7264 222.4 747 223.25 10450 224.08 472 224.7 7253 226.81 6471 228.63 1687 232.83 7062 233.5 3780 235.27 9773 236.72 921 247.41 221 248.62 2495 249.13 28500 249.65 1598 251.04 592600 253.17 24160 258.72 12380 259.53 1232 266.8 710 277.02 167700 278.76 346 286.6 1964 292.63 1784 293.29 15300 293.81 1580 295.02 14370000 END IONS BEGIN IONS SPECTRUMID=328 NAME=9(Z)-13-HOME (LMFA02000421) SMILES=C(CCCCCCC/C=C\CCC(O)CCCCC)(=O)O FORMULA=C18H34O3 INCHI=InChI=1S/C18H34O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,17,19H,2-6,8,10-16H2,1H3,(H,20,21)/b9-7- ADDUCT=[M-H]- PEPMASS=297.2000 COLLISION_ENERGY=18 RTINSECONDS=8.55 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=73 54.61 2480 56.76 13910 57.27 449 58.74 2985 66.73 1044 68.71 1503 70.34 371 70.86 22370 71.41 3222 79.27 1720 79.95 693 80.57 5984 81.21 7466 82.05 2424 82.9 81150 84.83 15850 88.54 1201 89.33 3953 94.89 18890 96.88 238700 98.92 689400 108.86 9897 110.94 110300 112.93 968400 122.38 1180 122.95 14170 125.06 114500 127.25 4330 130.52 764 131.06 1803 136.87 1297 139.74 1701 140.99 512 145.24 600 152.97 298800 153.84 1829 155.1 11370 158.79 1096 161.37 4040 165.51 781 166.47 1053 168.44 6558 172.49 325 176.75 1639 177.4 2882 178.98 1071000 181.01 226000 183.02 282700 184.17 16950 197.01 6080000 199.23 7183 205.35 3030 211 1875 211.75 2106 223.01 44540 224.83 24550 225.53 12960 227.15 741 229.49 2356 240.46 1880 243.34 1444 251.09 224700 253.71 490 255.33 463 259.14 164 261.02 61640 261.61 1624 262.57 4701 279.03 2486000 281.69 990 289.44 267 295 2808000 297.03 129900000 END IONS BEGIN IONS SPECTRUMID=761 NAME=8-iso-PGF3alpha (LMFA03110007) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=6.89 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=15 208.9067 575360 217.0094 88929 226.9497 125710 235.0179 91786 245.0505 129290 253.1877 91786 268.9028 258210 271.0903 117860 289.1512 200000 290.9238 92857 297.1318 156430 307.1239 745710 315.1918 151430 333.1368 313570 351.156 7886100 END IONS BEGIN IONS SPECTRUMID=329 NAME=13-keto-9Z-octadecenoic acid (LMFA01060201) SMILES=C(CCCCCCC/C=C\CCC(=O)CCCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9H,2-6,8,10-16H2,1H3,(H,20,21)/b9-7- ADDUCT=[M-H]- PEPMASS=295.2000 COLLISION_ENERGY=26 RTINSECONDS=8.97 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=104 55.13 3127 56.81 667700 58.85 28030 60.84 1563 67.01 2829 68.68 1383 69.3 3719 70.94 77440 72.86 1582 76.89 1211 79.69 16270 81.02 6931 82.82 47130 83.41 1272 84.89 160900 86.64 2844 94.79 10650 96.89 383900 98.79 11560 103.13 3593 106.46 395 107.13 1585 108.07 579 108.8 43190 109.32 339 110.88 20390 112.98 3673000 114.96 10750 116.73 6407 117.27 1489 118.8 2755 122.9 13320 124.49 3574 125.08 120500 126.61 2690 127.18 17920 129.03 119 133.02 3440 135.28 500 139.08 8912 140.52 8004 141.15 3704 142.33 1716 151.06 50 152.68 5470 153.36 4242 154.45 1271 155.02 11240 157.03 4049 159.02 3109 160.5 252 161.02 16480 163.03 70480 164.79 5761 165.41 1949 165.99 1198 168.99 401000 170.98 1965 175.02 1993 176.88 27280 179.02 1383000 180.97 753500 182.22 7019 187.2 246 195.04 76440 196.51 7234 197.17 100300 203.24 2568 206.54 3547 207.18 7041 209.14 333 214.31 1471 217.03 4417 221.15 9685 222.07 2022 223.25 10970 225.45 2896 230.63 5779 231.37 2215 232.69 1496 233.23 7046 238.07 1735 238.7 1394 239.46 3028 241 1460 245.14 1088 246.67 330 248.55 316 249.06 18690 251.04 249200 252.97 8113 255.12 4507 259.09 2804 263.05 202 265.61 190 266.6 1636 267.23 1820 274.6 4110 275.32 231 276.53 8125 277.11 110300 292.53 1891 293.09 8165 295.01 9717000 END IONS BEGIN IONS SPECTRUMID=330 NAME=9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid (LMFA02000021) SMILES=C(CCCCCCC[C@H](O)[C@H](O)[C@H](O)/C=C\C/C=C\CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h3-4,9,12,15-16,18-20,23H,2,5-8,10-11,13-14H2,1H3,(H,21,22)/b4-3-,12-9-/t15-,16+,18-/m1/s1 ADDUCT=[M-H]- PEPMASS=327.2000 COLLISION_ENERGY=15 RTINSECONDS=2.98 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=64 59.22 5005 70.98 3399 80.66 2298 81.32 2404 92.64 715 94.53 2011 100.66 3444 107.01 13710 108.98 2589 116.77 9039 118.96 76530 120.87 6327 124.97 21950 125.52 1759 126.74 961 130.5 863 132.69 2378 134.54 2167 136.99 503000 139.31 1730 140.67 2243 142.8 3066 150.63 4861 151.33 1543 152.43 6929 153.03 21500 154.58 2422 155.31 14790 162.36 5349 164.94 11620 168.67 3870 170.95 3010000 173.14 1636 174.46 3406 175.11 4098 184.54 1158 189.27 5241 192.85 10860 195.1 368 199.64 6517 200.99 685100 204.9 10150 206.06 1444 209.31 7121 212.89 160800 221.39 5239 225.23 793 228.95 17810 229.63 2139 231.06 8925 232.51 2539 244.46 289 246.99 600 249.51 1335 258.77 2624 261.07 1462 265.35 1424 267.4 3219 273.15 91810 288.65 6580 291 168200 297.23 2266 309.07 431500 327 2392000 END IONS BEGIN IONS SPECTRUMID=331 NAME=9S,10S,11R-trihydroxy-12Z-octadecenoic acid (LMFA02000011) SMILES=C(CCCCCCC[C@H](O)[C@H](O)[C@H](O)/C=C\CCCCC)(=O)O FORMULA=C18H34O5 INCHI=InChI=1S/C18H34O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h9,12,15-16,18-20,23H,2-8,10-11,13-14H2,1H3,(H,21,22)/b12-9-/t15-,16+,18-/m1/s1 ADDUCT=[M-H]- PEPMASS=329.2000 COLLISION_ENERGY=18 RTINSECONDS=3.77 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=113 56.61 14710 57.39 11020 58.08 35110 58.85 52550 68.94 3160 70.89 7598 72.43 10720 73.08 1340 78.68 1762 79.26 1801 82.92 38610 83.64 13050 84.79 9388 87 1155 92.71 4852 96.63 25430 97.2 4374 99.03 2125 108.48 3032 109.11 27940 111.01 1070 112.62 262 113.4 4018 116.53 561 118.7 9651 121.01 189500 122.33 810 122.88 22150 124.96 523900 126.97 697000 129.07 5825 130.7 1206 134.47 3093 137.03 80390 139.02 1641000 140.4 6781 142.9 223600 147.08 7561 148.98 3997 150.49 12300 151.23 17100 152.63 1281 153.16 37200 155 752900 157.01 345400 158.93 3067 163.2 1091 164.97 443700 166.89 17760 167.46 4234 168.78 22020 169.35 16080 170.95 14990000 172.69 1252 173.19 19880 174.59 1786 177.01 9633 178.9 3907 180.94 7521 182.91 188800 184.91 289300 186.56 10950 187.24 31140 192.27 597 193.15 10350 194.69 1742 195.31 1989 196.91 5721 198.92 324000 200.95 14860000 202.61 3670 206.54 1796 209 11170 210.48 1026 211.45 12460 212.98 356800 215.24 2989 222.57 2258 224.93 10600 226.83 5867 230.53 4259 231.14 75270 232.82 8424 237.12 6228 238.83 2728 241.43 785 243.17 3111 246.83 12860 247.48 1548 248.77 15690 249.44 5124 256.62 4408 259.37 949 262.99 5944 265.13 30200 267.41 18 270.64 3255 272.88 1094 275.01 1398000 280.42 271 282.33 2019 283.15 1302 290.67 9104 291.26 24020 292.98 1965000 296.45 5028 297.49 4551 299.04 62850 308.92 112500 310.99 2425000 326.99 1523 327.53 1230 329 63800000 END IONS BEGIN IONS SPECTRUMID=332 NAME=9,10,13-TriHODE (LMFA02000483) SMILES=C(CCCCCCC[C@H](O)[C@@H](O)/C=C/[C@@H](O)C/C=C\CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2000 COLLISION_ENERGY=18 RTINSECONDS=2.41 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=117 54.73 11430 56.85 350100 58.44 1271 59.11 4951 66.58 1172 68.89 231700 71.01 2471 72.38 1362 80.07 5589 80.81 26290 81.77 628 82.56 25710 83.15 50880 83.7 1763 84.88 4047000 86.5 3865 90.89 4980 92.97 376 94.99 11730 96.86 349900 98.52 4156 99.11 8701 100.56 7209 101.19 33510 106.63 6255 107.29 1726 108.14 43070 109.08 22050 109.6 924 110.46 2045 111.02 9570 113.18 19540 114.9 2132 116.92 3139 118.93 381700 124.95 155200 126.97 81720 135 55740 136.98 1910000 138.88 16830 140.59 1741 141.22 12960 142.2 18710 143.05 28340 147.38 1913 152.88 42940 155.03 190200 157.12 37420 164.85 61460 166.49 6054 167.21 10800 168.91 12900 169.52 3979 170.97 24610000 173.35 2057 177.14 62650 180.14 3943 181.01 11170 182.98 1689 184.2 11820 185.15 2823 186.56 4748 191.12 3769 192.99 30550 195.05 56160 198.75 28120 199.66 182200 200.94 1346000 202.36 4185 203.03 111100 206.49 1312 207.14 4835 210.94 17200 211.45 2919 212.21 4637 213.05 134100 214.77 8755 217.18 9024 220.92 164800 223.07 13320 224.49 250 225.32 2705 226.79 60470 227.41 8362 228.9 16150 237.58 2926 239.05 438500 240.13 40890 244.61 8470 245.42 10800 247.06 90660 250.99 3805 251.81 1254 253.01 7026 255.51 1817 256.99 26270 257.85 3952 260.72 3074 265.04 23560 266.37 1624 268.93 3761 271.32 19090 273.01 67020 277.04 3699 278.51 1740 279.09 36730 280.82 10030 283 9034 288.87 19640 289.41 1946 291.01 1150000 296.96 61490 306.84 8033 308.97 344500 314.88 1704 324.94 11930 327.01 34670000 END IONS BEGIN IONS SPECTRUMID=333 NAME=9,10,13-TriHOME(11) (LMFA02000168) SMILES=C(O)(/C=C/C(O)CCCCC)C(O)CCCCCCCC(=O)O FORMULA=C18H34O5 INCHI=InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+ ADDUCT=[M-H]- PEPMASS=329.2000 COLLISION_ENERGY=18 RTINSECONDS=3.09 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=111 56.91 82170 58.44 4261 58.98 2407 61.06 1537 62.8 468 66.36 3176 66.95 315 70.84 19980 76.94 425 80.34 3647 82.16 2617 83.09 12680 83.82 2035 84.71 37680 86.51 3042 92.77 776 96.69 27380 97.37 1383 98.89 1063000 101.4 1265 109.16 4469 110.72 8167 113.06 57940 114.94 29100 118.35 2869 120.85 24330 122.88 7188 123.49 848 125.06 36130 127.04 1240000 129.1 50910 134.88 10770 136.85 116400 137.39 31030 139.01 5223000 140.52 2899 141.04 11700 142.86 8260 143.47 1663 146.7 832 148.85 2245 149.35 631 153.03 51170 154.9 288200 157.04 1551000 158.65 5906 160.81 5384 163.28 412 164.84 15630 165.35 5455 166.36 6307 167.05 36310 168.63 7686 169.41 823 170.94 20850000 174.67 8625 176.63 4993 179.09 2994 182.51 1040 183.1 2331 184.08 4569 185.07 27840 186.02 7146 193.1 22350 194.61 6901 195.31 8067 196.82 2500 197.43 658 198.95 23740 199.97 5469 200.9 296600 201.4 22110 207.18 8668 210.44 1650 211.04 98160 212.49 7853 213.09 50850 215.04 4444 220.98 9852 227.04 53570 228.91 67730 231.05 5690 236.42 1629 237.03 4913 238.94 6798 240.84 9959 246.82 5198 247.36 2189 249.72 1560 254.94 985 256.14 4068 257.39 2341 258.63 510 259.54 805 264.67 4218 265.29 10320 267.03 4691 274.76 27740 275.47 6124 281.66 2780 282.93 14860 285.43 1263 290.88 28450 293.03 1264000 298.69 5443 299.27 18610 300.76 6463 308.91 59660 311.04 646400 326.97 23380 329 41430000 END IONS BEGIN IONS SPECTRUMID=334 NAME=9,10-dihydroxystearic acid (LMFA02000142) SMILES=C(CCCC)CCCC(O)C(O)CCCCCCCC(=O)O FORMULA=C18H36O4 INCHI=InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22) ADDUCT=[M-H]- PEPMASS=315.2000 COLLISION_ENERGY=26 RTINSECONDS=6.92 (erythro) CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=132 54.66 5625 57.09 49900 57.86 148500 58.91 36550 60.54 2061 63.08 2611 66.9 980 68.52 712 69.11 1315 70.96 19650 72.78 51070 73.32 1436 77.15 2678 81.33 1380 82.92 5214 83.78 16090 84.98 2893 86.65 3838 94.67 173 95.24 335 96.85 53560 98.29 929 99.15 8936 100.85 844 105.41 3128 106.87 4129 110.1 932 111.07 26760 113.53 601 119.13 7453 120.95 15490 121.94 3356 122.87 36610 123.38 1597 124.97 589000 126.99 1555000 128.55 2998 132.93 1767 135.44 978 136.91 164200 138.98 248200 141.02 2844000 142.96 1004000 144.68 2613 150.09 8477 150.89 33210 151.44 2585 153.01 302600 154.99 1362000 156.05 1925 156.96 260500 158.83 4354 162 1396 162.9 5817 164.93 149800 169 628600 170.96 4782000 173.42 426 174.91 3646 178.54 1513 179.65 478 180.67 1493 181.29 8646 182.33 661 182.86 16720 185.01 715 193.71 4331 194.3 1156 196.47 4052 197.19 5884 198.53 11920 199.2 124600 199.94 6872 200.95 1004000 204.73 11320 205.37 3338 206.16 264 208.64 2636 211.37 1920 213.37 1286 218.58 2378 219.4 3449 220.16 8467 222.78 4865 223.54 1004 224.89 3600 225.9 435 227.32 810 229.24 3839 232.77 2055 233.42 1316 236.81 9827 237.36 174 239.09 378300 239.73 2747 240.93 4557 242.71 14460 243.46 7955 245.79 2305 248.51 4435 249.07 69100 249.61 1444 251.02 226200 252.84 53740 256.55 163 258.97 56470 259.62 5234 260.93 115900 261.49 9447 265.22 5201 267.07 254300 267.73 3741 268.48 1693 269.06 108100 272.86 1824 276.93 296400 277.66 4437 279.03 2591000 282.98 253900 283.57 10300 285.03 48830 285.54 2678 292.43 2815 293.02 93760 294.96 1234000 297.01 4345000 303.19 188 304.92 1318 308.9 213 310.95 767700 313 6642000 315.01 11960000 END IONS BEGIN IONS SPECTRUMID=335 NAME=alpha-9,10-DiHODE (LMFA02000045) SMILES=C(CCCCCCCC(O)C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C18H32O4 INCHI=InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,16-17,19-20H,2,5-6,8-9,11-15H2,1H3,(H,21,22)/b4-3-,10-7- ADDUCT=[M-H]- PEPMASS=311.2000 COLLISION_ENERGY=18 RTINSECONDS=4.99 (erythro) CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=135 54.49 1464 55.01 4383 56.44 55920 57.25 151100 58.05 61700 58.87 77590 63.08 4145 67.19 448 68.94 15690 70.68 25060 71.83 4391 72.85 61260 74.51 6265 75.18 11850 80.9 21370 82.14 2264 83.05 74680 83.97 3833 84.73 34730 86.88 12080 92.87 16560 93.4 450 94.51 3561 95.11 5497 96.91 49660 97.44 1246 99.15 3335 100.43 6170 102.03 503 103.5 1058 105.01 2781 107.08 11770 107.95 6786 108.97 439400 111.05 49950 112.96 2433 113.71 4840 114.84 6466 116.94 564 119.28 10980 121.01 1794000 121.94 11520 122.95 84060 125.04 1518000 127.04 1641000 128.72 17620 133.28 7680 135.06 19520 137.01 396000 139.04 1369000 141.06 82910 142.4 8422 142.95 72790 146.44 3018 147.01 49090 148.76 25980 149.37 23820 150.05 1511 150.56 4342 151.23 6739 152.84 108300 153.74 5520 154.97 2196000 156.95 554100 159.25 372 164.97 2085000 166.57 469 167.14 36920 168.16 7116 168.89 11130 169.62 4878 170.97 12650000 172.94 28090 177.08 305900 180.91 59880 181.72 17280 182.92 1041000 184.87 375800 185.38 38500 188.94 21980 190.98 15130 192.87 13580 193.49 11780 194.81 18130 196.91 108000 198.03 4757 198.99 2138000 200.97 60010000 202.96 11300 203.46 861 204.16 4233 204.78 5031 207.23 953 209.19 27050 210.85 9261 212.66 34630 213.27 12510 214.81 37130 215.43 5036 218.95 13340 222.33 840 223.5 2774 224.54 1204 225.74 2839 231.07 849700 232.61 541 233.22 3835 238.61 6291 239.3 13160 241.03 2353 245.34 8954 246.65 17330 247.24 91850 249.21 12020 252.06 3577 253.69 360 255.24 2979 257.02 63080 259.21 10610 260.13 7148 263.43 1704 265.02 42680 269.25 327 273.15 49560 275.02 9438000 280.97 12840 282.72 4338 283.3 1736 289.66 980 290.88 261300 293.03 4406000 296.16 2820 306.73 5319 309 808400 311 30600000 END IONS BEGIN IONS SPECTRUMID=848 NAME=9-HODE (LMFA02000151) SMILES=C(CCCCCCC(=O)O)C(O)/C=C/C=C\CCCCC FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=20.31 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=11 123.1667 36552 171.0339 1292400 228.9144 106210 234.9927 57586 246.8824 49655 251.0173 52069 254.9161 91379 266.9915 191030 274.9241 185170 277.1586 3292800 295.1297 4429000 END IONS BEGIN IONS SPECTRUMID=336 NAME=9,10-DiHOME (LMFA02000229) SMILES=OC(=O)CCCCCCCC(O)C(O)C/C=C\CCCCC FORMULA=C18H34O4 INCHI=InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7- ADDUCT=[M-H]- PEPMASS=313.2000 COLLISION_ENERGY=18 RTINSECONDS=5.92 (erythro) CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=146 54.29 219 55.07 4922 56.89 281100 57.8 450400 58.84 181400 60.52 2910 61.22 1124 66.7 1019 68.51 9261 69.05 17010 70.26 667 70.87 71250 71.64 3211 72.78 189800 74.94 16550 80.05 4112 80.77 13550 81.45 1439 82.78 103600 83.34 10810 84.86 21670 85.79 1058 86.34 2853 86.89 47830 87.43 855 90.41 395 90.99 8448 93.24 2932 94.34 81 95.02 24280 96.8 163200 100.83 6894 101.36 337 104.51 4150 106.05 778 106.69 10790 107.29 4843 108 1914 108.99 42480 110.08 4166 110.94 149200 112.63 19920 113.25 9002 118.4 5436 118.97 44050 121.02 189500 123.03 1166000 125 4394000 127.01 4985000 128.9 16100 129.49 5283 130.65 2217 131.28 4704 131.95 1268 133.18 2581 134.49 190 135.03 56270 136.97 1211000 139.05 2136000 140.99 739600 142.95 204800 144.94 2203 147 124900 148.81 11750 149.91 18300 150.45 1333 150.98 143900 153 289200 155 5783000 157.01 1548000 159.07 7150 161.08 10440 162.94 39500 164.96 7057000 166.96 11420 167.5 2571 168.2 14190 168.9 50030 169.43 1289 170.95 31620000 172.97 67980 178.02 4039 178.99 47380 179.53 7233 181.02 141700 181.66 10620 182.96 2692000 185.02 134100 185.96 2851 187.47 1154 191.25 7188 193.35 2856 193.9 1064 194.64 505 195.24 978 195.82 2002 196.93 17140 198.97 5599000 200.97 167200000 202.23 587 203.06 4031 205.05 56830 206.12 4863 209.39 208 211.23 4863 212.74 2817 213.3 1594 216.99 7480 222.37 393 223.25 1676 228.39 826 230.03 141 233.09 436300 235 1305 239.18 2441 240.63 242 241.41 5476 242.86 4694 243.8 1786 244.31 783 247.24 645 248.41 2332 248.98 68730 249.66 1148 251.04 168000 255.09 6346 256.91 13660 257.53 1467 258.54 12110 259.11 215100 260.74 3655 261.35 1233 265.11 6062 267.05 84440 268.47 2014 269.14 6163 275 209500 277.03 34070000 283.05 20230 290.79 5110 291.62 720 292.97 247000 295.01 32770000 308.98 4685 310.99 3280000 313.03 202400000 END IONS BEGIN IONS SPECTRUMID=337 NAME=9S,12S,13S-trihydroxy-10E,15Z-octadecadienoic acid (LMFA02000022) SMILES=C(CCCCCCC[C@H](O)/C=C/[C@H](O)[C@@H](O)C/C=C\CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2000 COLLISION_ENERGY=18 RTINSECONDS=2.4 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=138 56.83 38770 57.4 3235 58.06 1406 58.6 40170 59.17 973 67.2 6205 68.74 16 71.01 25150 71.56 2697 72.85 12630 74.94 4391 79.63 2000 81.14 15390 82.77 125500 84.82 312300 85.93 2144 93.67 1738 94.77 123400 96.9 808800 98.56 12880 102.89 2547 104.78 2485 106.45 7723 107.29 7545 108.76 32720 109.47 17190 110.58 50530 111.2 12480 111.9 3198 113.09 6351 114.74 5925 115.27 7954 116.8 4627 119.17 3715 120.89 13150 122.89 77540 123.43 3179 124.88 146700 126.97 219700 128.86 6626 132.56 1120 133.1 2767 133.71 2639 135 9876 136.51 8354 137.14 44310 139.19 1917 141.12 31150 147.18 8227 148.71 30500 149.31 2889 149.97 866 150.84 1810 152.88 23030 153.84 1386 154.98 379500 156.93 5590 158.57 3895 159.3 8824 160.96 21010 162.95 55060 165.01 399300 166.43 19560 167.14 169200 168 508 168.65 3477 170.97 1696000 172.74 7300 174.25 2422 175.03 35830 175.9 4593 176.98 338800 178.86 62600 180.72 60510 181.32 19940 182.07 3851 182.98 827600 185 437500 190.18 3146 191.19 15380 192.99 355200 195.15 62960 197.02 179800 199.04 109800 200.84 17220 201.38 9769 202.88 166200 203.55 3468 204.84 7207 205.74 2773 207.33 391 208.99 651400 211 6672000 213.05 6812 215.21 1991 217.37 2856 219.22 1075 220.96 1413000 222.91 28410 224.45 87 225.25 4834 226.88 138900 229 6475000 230.9 4128 232.51 420 234.6 4719 236.58 5368 239.04 963500 241.44 720 242.35 1484 244.73 6311 247.09 240200 253.17 5682 255.15 7926 255.88 5608 256.78 10570 257.44 34660 258.13 85910 262.67 9781 263.91 2369 264.77 13560 265.92 1186 267.98 1733 272.96 167000 273.53 6758 279.38 1114 280.98 11830 286.45 3286 288.95 34650 289.5 3708 290.99 1890000 297.11 4373 299.06 22200 307.26 9571 309.01 488500 319.03 1202 324.71 4331 327 27830000 END IONS BEGIN IONS SPECTRUMID=338 NAME=9,12,13-TriHOME (LMFA02000014) SMILES=C(CCCCCCC[C@H](O)/C=C/[C@H](O)[C@@H](O)CCCCC)(=O)O FORMULA=C18H34O5 INCHI=InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=329.2000 COLLISION_ENERGY=18 RTINSECONDS=2.99 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=84 54.55 1621 56.57 104500 58.69 6143 68.87 26390 71.14 14300 80.73 4160 82.75 33940 84.68 32400 85.6 817 87.09 5568 88.71 11400 95.01 332 95.92 4400 96.5 7930 97.05 64620 98.88 981800 110.06 3785 110.69 5040 115.03 13060 120.83 24570 124.99 352500 126.97 430500 128.99 191500 136.79 8314 138.83 24520 139.45 12390 141.56 9543 142.85 13050 148.77 18310 150.79 24340 153.04 6567 154.99 369600 160.46 1682 162.57 1175 163.32 34270 165.04 185900 167.08 393000 169.33 9594 170.9 590900 174.91 51630 175.42 10700 180.87 46350 182.94 2028000 184.91 160400 188.68 10920 192.97 643500 194.8 10280 196.94 84640 198.54 33010 199.07 171700 201.02 34740 208.94 514200 211.02 14970000 216.36 550 221.38 2526 225.31 753 226.69 61380 227.22 20900 229.02 14550000 237.57 5852 238.7 6088 239.28 3731 245.13 4043 249.03 45660 257.51 3711 258.38 1040 259.37 4661 265.34 11750 273.5 4685 275.37 13990 283.03 8029 283.57 5946 289.53 4550 290.57 13550 291.19 35360 293 1146000 298.9 8143 299.52 5628 301.14 4560 308.85 81590 309.44 56920 310.98 930000 327.06 85400 329 63470000 END IONS BEGIN IONS SPECTRUMID=339 NAME=Furocarpic acid (LMFA01150001) SMILES=C1C=C(CCCCCCCC(=O)O)OC=1CCCCCC FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20) ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=26 RTINSECONDS=11.71 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=96 54.88 1007 56.8 53500 58.62 3248 59.19 4984 60.09 369 64.94 4849 66.48 2424 67.04 6418 70.67 1751 71.17 1416 74.97 2076 78.2 939 80.44 1582 82.95 3942 92.39 130 94.91 7559 98.51 2488 99.09 5638 101.03 3401 102.78 2994 104.64 4589 106.02 2180 106.71 3449 108.72 17030 109.39 6673 110.62 675 111.28 4764 114.18 1271 115.09 2538 121.06 11240 122.96 18650 124.93 74970 127.02 285400 129.28 503 130.58 2604 133.19 799 134.35 1758 134.95 2295 135.65 2090 136.93 5141 138.37 2504 141.07 16110 142.38 655 143.14 4058 146.73 2332 149.06 30310 150.93 13250 152.45 969 153.07 76110 155.15 5922 156.52 3641 160.01 233 160.67 2514 162.94 87890 163.73 13790 164.28 1048 166.86 4496 170.87 441 175.03 1581 175.94 1260 176.85 16790 178.43 2829 180.86 23760 181.47 3294 182.78 1686 184.91 130600 185.6 4675 189.58 3844 191.17 1248 195.23 812 203.33 654 203.91 1112 204.97 3613 206.66 1901 207.2 1868 209.35 3957 219.15 796 223.2 716 224.92 4196 230.99 15290 235.61 741 237.13 854 246.61 1116 247.15 4401 248.99 21940 252.47 2187 253.1 9503 256.85 418 257.4 9361 265.39 5163 268.18 222 272.6 3871 273.42 6551 274.51 2006 275.08 17390 293 2810000 END IONS BEGIN IONS SPECTRUMID=340 NAME=9-F1t-PhytoP (LMFA02030012) SMILES=C(CCCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2000 COLLISION_ENERGY=18 RTINSECONDS=1.32 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=99 54.93 1865 56.99 790 58.7 11790 66.74 319 69.25 1882 70.85 47320 79.26 4514 80.58 5068 84.94 2747 92.94 46800 93.46 2691 94.7 3442 96.73 43330 97.33 2199 98.56 2858 100.5 3361 105.69 4961 106.65 12620 107.19 7533 108.09 8927 108.93 36510 110.92 327300 116.8 6033 118.99 1241000 121.01 60730 122.96 11910 125.01 53630 127.34 291 132.4 4855 133.01 5454 134.54 2717 135.08 16420 136.96 941800 140.12 6404 141.12 20310 147.16 5915 148.94 1779 152.93 19430 155.24 2520 157.3 7125 160.99 2778 162.81 3609 163.34 15000 165.73 1113 166.96 15390 170.98 7356000 174.77 12540 175.65 1583 176.96 1263 178.45 2085 180.57 27640 181.33 41100 182.32 478 184.96 101600 187.33 14520 188.86 3562 191.45 2034 192.96 68190 194.08 3035 197.15 11680 200.78 4983 203.38 12910 204.91 1549 208.61 4667 209.39 1833 212.89 2068 217.95 3023 218.56 12570 219.25 10490 220.68 44280 221.43 23160 227.07 5031 229.11 149100 231.12 6440 232.78 10810 235 86580 237.03 485800 238.95 10060 244.89 17510 245.52 4486 247.03 581700 249.47 202 253.06 15190 254.97 103700 260.94 11070 262.99 196400 264.99 2855000 272.96 6814000 274.11 10110 275.43 4181 278.51 5361 280.77 12400 282.97 7583000 289.11 29610 290.96 2866000 304.39 2686 308.97 5106000 324.68 5488 327 27320000 END IONS BEGIN IONS SPECTRUMID=341 NAME=DL-9-hydroxy stearic acid (LMFA02000127) SMILES=C(CCCCCC(O)CCCCCCCCC)CC(=O)O FORMULA=C18H36O3 INCHI=InChI=1S/C18H36O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) ADDUCT=[M-H]- PEPMASS=299.2000 COLLISION_ENERGY=18 RTINSECONDS=10.27 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=67 55.14 2566 56.87 8855 66.86 1732 69.24 332 70.76 437 71.54 244 80.21 1775 80.84 153 82.33 1866 83.92 411 84.78 1079 86.74 6699 88.63 115 91.08 2499 96.73 6458 98.2 249 99.06 2191 100.13 763 107.14 2130 109.34 885 113.36 594 115.29 323 122.48 1000 123.19 262 127 484600 131.26 1041 133.16 2261 138.5 924 140.81 13510 141.45 1228 143.24 15960 144.7 3640 152.97 38950 155.01 633600 158.88 824 160.52 583 161.08 1464 164.45 223 166.49 2287 168.45 3091 169.01 93900 171.07 19810 174.35 1239 180.47 666 181.21 184 183.66 1200 192.29 271 193.18 2329 201.11 3433 202.75 4372 204.41 3054 207.13 1741 210.54 3564 220.43 2842 223.38 1498 224.97 11970 241.43 1436 251.17 23530 253.07 1317000 258.42 1152 262.98 7393 266.33 1220 278.3 374 281.05 1677000 282.91 4063 297.05 935700 299.05 89890000 END IONS BEGIN IONS SPECTRUMID=343 NAME=9-HOPE (LMFA02000481) SMILES=C(C/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CC)(=O)O FORMULA=C18H26O3 INCHI=InChI=1S/C18H26O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8-14,17,19H,2,5,7,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,12-9-,13-10-,14-11+ ADDUCT=[M-H]- PEPMASS=289.2000 COLLISION_ENERGY=12 RTINSECONDS=6.16 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=111 56.33 7441 56.95 3132 58.95 758 61.6 435 64.88 1325 66.5 8659 67.3 407 68.37 1156 68.93 65390 70.62 305 80.94 17550 81.52 2751 83.34 1363 84.23 393 84.9 13820 87.11 2858 90.69 1324 91.32 4903 93.03 28790 94.89 117100 95.48 5681 96.66 9292 97.19 191 103.28 1586 104.56 5675 105.07 223 106.76 26000 107.6 2471 108.54 1879 109.44 1049 110.66 880 111.3 1230 112.33 203 112.85 3780 116.82 385 118.55 3379 119.2 8257 121.01 2449000 122.83 91310 123.37 6972 124.88 3933 128.89 7236 130.67 10300 132.84 9675 133.88 933 134.43 5921 135.06 70470 136.85 2988 137.68 6041 138.98 919100 140.78 7005 142.46 995 142.99 19080 144.89 13160 146.06 617 146.96 20470 148.96 445000 149.99 574900 151.15 50400 155.96 172 158.92 1073 159.46 3996 161.62 1537 162.88 8985 163.44 920 165.36 983 166.36 930 166.91 164600 167.43 2478 169.21 607 173.03 380900 174.86 38170 175.52 6626 176.45 2111 177.33 650 183.2 1828 184.11 4602 184.63 2336 187.51 3400 189.09 55120 189.75 836 190.98 83440 191.53 5202 193.06 1625 195.45 2564 197.38 3190 198.92 7862 199.9 206 202.14 336 202.98 8085 203.6 1749 208.34 877 208.95 574 217.24 7911 219.41 1276 220.34 1243 227.06 888900 234.79 3695 238.5 2460 240.6 1280 242.87 4001 245.07 528900 248.39 1748 250.32 1380 259.04 191 261.01 4478 261.53 1703 270.86 86060 271.42 13670 273.81 2988 288.97 967200 END IONS BEGIN IONS SPECTRUMID=344 NAME=9-HOTE (LMFA02000482) SMILES=C(CCCC/C=C\CC(O)/C=C/C=C\C/C=C\CC)(=O)O FORMULA=C18H28O3 INCHI=InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8-9,11-12,14,17,19H,2,5,7,10,13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,12-9-,14-11+ ADDUCT=[M-H]- PEPMASS=291.2000 COLLISION_ENERGY=18 RTINSECONDS=6.47 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=113 54.95 1071 56.78 22060 58.29 3116 58.8 52820 64.75 1612 66.95 9267 68.85 14450 70.87 19560 72.47 1472 80.75 11050 82.92 43830 84.45 2867 85.31 3249 87.02 4468 90.52 5245 91.29 2027 92.87 31090 93.41 1088 94.63 14410 95.28 5008 96.18 2651 96.7 25310 97.39 2163 98.62 3423 100.6 635 102.71 2248 103.75 6656 104.89 14470 106.1 3922 107.16 12620 108.89 17560 113.07 14540 114.83 9105 116.96 17260 118.47 773 121 1734000 123.01 184800 124.97 359100 126.59 1502 127.17 462 128.55 2227 131.55 1791 133.12 19680 135.25 42540 136.92 22340 137.47 6189 138.87 14120 139.44 4436 140.97 739300 146.67 3819 147.28 23260 149.03 98400 150.2 110000 151.16 29800 152.09 755 159.27 1488 160.81 13860 161.54 1149 162.42 6776 163.07 15460 163.68 2086 164.4 1230 164.98 69390 165.61 6766 168.94 2653000 172.52 578 173.2 10980 175.02 330700 176.21 439 176.94 28080 177.58 1241 180.52 2084 181.28 1927 182.02 3573 183.21 3276 185.06 14150 185.62 1522 188.68 8983 189.21 1571 189.96 1984 191.16 16070 192.05 1641 192.98 107100 195.01 54170 197.09 11000 199.41 1347 201.02 32440 202.24 1912 204.06 1434 213.04 2342 213.55 1317 216.74 4747 217.45 4546 222.38 1919 224.68 688 229.06 1006000 232.57 1154 234.8 1566 235.52 1484 236.59 5057 237.21 3191 245.04 15380 247.08 124200 254.95 38410 255.54 728 260.96 3413 261.47 247 263.04 34660 263.58 1962 272.99 656400 275.97 1072 289.35 1858 291.03 435600 END IONS BEGIN IONS SPECTRUMID=345 NAME=9S-HOTrE (LMFA02000024) SMILES=C(CCCCCCC[C@H](O)/C=C/C=C\C/C=C\CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1 ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=18 RTINSECONDS=7.02 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=137 56.33 642 56.89 28410 57.64 2511 58.8 328400 60.27 1132 62.84 1066 66.96 23860 68.63 6979 69.36 2829 70.87 50440 72.98 2859 78.59 7907 80.15 546 80.89 24010 82.88 99590 84.62 6619 85.19 5294 85.96 4729 86.83 17310 90.76 11310 92.43 6078 92.95 61910 94.42 704 95.01 44260 96.53 31220 97.09 56450 98.55 1828 100.64 6030 101.32 10810 102.78 1656 105.04 19560 105.93 4319 106.76 9937 107.43 20240 108.87 37140 112.23 1862 112.93 13490 114.07 10280 116.79 587 118.84 228 119.45 3685 121.01 9739000 122.97 107800 125 358300 127.02 155300 128.71 4382 130.97 3752 133.12 18140 134.57 8009 135.09 33620 137.11 34030 138.89 18650 140.47 6377 141.06 173400 142.51 94 143.22 2542 146.95 21160 148.14 1401 148.98 228500 150.34 11500 151.02 60210 152.2 1142 153.09 99730 153.83 4059 154.89 60450 157.21 3969 158.81 3664 160.96 8602 161.57 1812 162.87 100400 164.88 4807 165.6 5861 166.82 30530 167.36 1137 167.97 13020 168.9 62830 169.46 6897 170.95 24270000 172.92 19330 173.76 2765 175.14 21720 177.01 1483000 180.32 15030 181.83 13350 182.87 41860 183.53 3133 184.96 2139000 186.56 2142 187.12 207 187.63 2366 189.04 65370 190.86 20650 194.47 1120 195.7 2671 196.98 512000 199.06 408 201 19670 202.46 9451 203.08 117200 205.02 30230 207.23 8058 208.76 32860 211.03 23600 212.85 5841 213.39 3671 215.33 9644 217.67 9166 218.56 15050 219.12 80760 221.7 4406 223.2 11220 225.12 1676 231.09 3368000 234.56 2486 235.28 1017 237.96 1915 239.17 50530 241.08 3566 245.45 2638 248.57 6571 251.04 5658 255.02 15340 255.55 2757 257.04 345000 258.99 22170 259.71 429 263.22 7677 264.65 12310 265.25 47150 270.6 755 273.01 140700 275.01 23490000 277.01 2862 288.44 564 289.2 2231 290.98 48130 293 7476000 END IONS BEGIN IONS SPECTRUMID=346 NAME=9-hydroxy-12,13-epoxy-10-octadecenoic acid (LMFA02000158) SMILES=C(=C/C1OC1CCCCC)\C(O)CCCCCCCC(=O)O FORMULA=C18H32O4 INCHI=InChI=1S/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+ ADDUCT=[M-H]- PEPMASS=311.2000 COLLISION_ENERGY=18 RTINSECONDS=6.1 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=107 58.54 2635 59.08 2723 62.42 158 66.42 2472 68.99 2076 70.91 8224 74.34 763 80.34 1598 81.09 1113 82.42 930 82.99 15880 83.66 768 84.43 81 85.29 2425 86.38 235 87.04 3307 90.61 154 94.98 1188 96.82 14800 97.37 88 98.84 23590 99.42 328 102.53 137 110.81 3116 112.81 9396 113.38 10590 116 1811 120.92 34840 121.47 3362 124.43 418 124.93 18820 125.5 3354 127.69 258 129.28 98 138.97 42510 139.57 78 141.33 1906 142.66 885 144.88 10380 148.98 11250 150.25 450 151.06 5155 152.98 8145 155.64 2856 160.48 1213 162.95 15350 164.41 828 165.03 38620 165.58 666 166.82 23730 168.58 4882 170.95 277600 174.93 7124 176.88 6924 179.32 1730 180.02 356 181.62 4999 183.48 5553 184.32 256 185.05 24020 190.54 6369 192.95 174700 193.64 946 197.95 1183 199.15 2507 200.44 1171 205.4 749 208.9 53470 211.11 84970 214.99 1850 215.61 115 217.01 324 219.52 2592 223.8 1098 224.88 1573 226.14 1065 227.47 2920 228.34 688 230.4 388 236.73 890 238.67 948 239.22 2270 241.34 357 242.28 1024 247.4 119 248.02 4 249.15 26960 249.73 1139 254 235 257.26 1336 262.45 604 265.29 479 265.87 725 267.38 962 268.79 1855 271.42 271 273.28 1148 274.49 7257 275.17 14950 278.68 584 281.01 524 288.92 3876 292.98 699300 294.78 568 295.68 2025 302.53 924 311.03 324900 END IONS BEGIN IONS SPECTRUMID=347 NAME=9-OxoODE (LMFA02000274) SMILES=OC(=O)CCCCCCCC(=O)/C=C/C=C\CCCCC FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ ADDUCT=[M-H]- PEPMASS=293.2000 COLLISION_ENERGY=26 RTINSECONDS=8.56 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=97 54.58 5300 56.86 289200 58.21 5342 66.63 10870 67.33 304 68.83 39060 70.89 55520 79.51 8037 80.12 57240 80.93 15460 81.56 2632 82.25 4395 82.84 75520 84.84 4190 86.66 3876 91.34 2276 92.38 1760 92.94 47710 93.48 2700 94.88 193300 96.87 923800 98.86 21300 100.68 2563 105.2 16650 106.02 56270 106.95 15690 108.59 14210 109.16 5759 110.98 23680 114.26 346 120.98 192900 122.99 719800 125 2052000 126.46 3525 127.02 81980 130.98 1099 134.98 19340 136.63 263 139 111100 139.52 3813 141.05 697300 147.23 1654 148.03 3748 149.02 1120000 149.91 1810 150.49 15900 151.01 182200 153.04 33160 159.08 9715 161.36 2396 162.85 16650 164.95 119300 167.01 251000 169.03 15490 171.05 27050 175.09 5765 175.86 4091 176.9 65690 177.58 10860 178.5 15290 179.11 10780 180.86 9509 184.95 4930000 186.03 2616 186.61 2114 187.4 10180 189.69 1326 196.97 1519000 199.03 549 203.62 10960 204.28 1429 206.59 861 207.27 4224 208.98 89150 210.87 53860 218.45 11520 223.03 29670 227.34 1824 228.7 717 229.21 1229 230.95 31540 232.55 4950 233.15 2381 234.53 2092 237.02 1315 244.99 2864 246.93 25340 248.61 17730 249.23 134700 251.12 13490 255.12 1526 256.88 30090 272.66 1828 275.04 135000 276.54 1662 290.57 1190 293.01 4451000 END IONS BEGIN IONS SPECTRUMID=522 NAME=10(11)-EpDPE (LMFA04000035) SMILES=C(CC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=343.2278 COLLISION_ENERGY=30eV RTINSECONDS=18.36 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=79 57.0346 2200000 58.006 290000 59.0139 27000000 65.0398 190000 67.0553 1600000 69.0346 2800000 71.0139 1600000 71.0502 130000 73.0295 3100000 81.0347 83000 81.071 71000 83.0503 1700000 85.0297 84000 91.0553 210000 92.3084 220000 93.0346 490000 93.071 730000 95.0454 130000 95.0503 14000000 95.0564 120000 97.066 300000 99.0452 73000 105.071 89000 106.0424 290000 107.0503 410000 107.0867 1500000 108.058 220000 109.066 330000 111.0451 180000 117.0711 73000 119.0503 220000 119.0866 2500000 121.0578 64000 121.0659 8200000 121.0934 120000 121.1023 12000000 121.1097 84000 123.0817 78000 131.0865 650000 133.0659 550000 133.1023 3700000 135.0816 18000000 135.1086 88000 135.1179 7400000 137.0972 1900000 145.1023 250000 147.0815 460000 147.118 2000000 149.0972 7100000 149.1336 6100000 151.1129 220000 153.0921 68000000 159.1182 130000 161.1336 5600000 163.0764 680000 163.1494 100000 165.092 2000000 165.1286 93000 167.1076 170000 173.1334 720000 175.1493 340000 176.084 100000 177.1285 280000 181.0872 1200000 187.149 130000 189.1286 1400000 189.1649 97000 190.1363 1500000 191.1442 430000 193.0869 730000 194.0948 780000 205.1601 52000 209.1187 54000 227.1807 1300000 245.1907 230000 253.1961 190000 281.2271 2100000 299.2387 340000 343.2279 76000 END IONS BEGIN IONS SPECTRUMID=348 NAME=9-KOT (LMFA02000371) SMILES=C(CCCCCCCC(=O)/C=C/C=C\C/C=C\CC)(=O)O FORMULA=C18H28O3 INCHI=InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+ ADDUCT=[M-H]- PEPMASS=291.2000 COLLISION_ENERGY=26 RTINSECONDS=7.53 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=139 51.1 976 53.33 594 54.36 4868 54.92 1816 56.74 370700 57.93 2154 58.83 17340 64.43 2127 65.17 6809 66.89 91620 68.8 86140 70.94 53830 72.88 1387 76.49 36 77.17 3803 78.65 936 79.24 14800 79.96 84900 80.85 21540 81.81 1349 82.83 145800 84.7 6571 85.4 282 86.53 5422 90.93 6154 92.89 265900 94.89 116700 96.88 1189000 104.55 4849 105.15 49560 105.96 18630 106.83 26860 107.46 940 109.11 36810 110.84 38090 111.41 2660 112.84 39930 113.85 2967 114.74 8991 118.41 3594 118.93 151100 119.76 15030 120.99 4600000 122.07 2582 122.99 704200 124.95 1745000 126.38 18040 126.98 111400 129.16 2646 130.17 2971 130.69 775 131.38 8689 133.2 13940 135.45 13060 136.54 2360 137.05 3354 139.08 70360 141.02 365400 142.54 544 143.87 5024 144.73 7995 145.33 1927 146.96 256500 148.1 12820 149.01 66950 150.33 4348 150.92 49290 152.41 2271 153 34630 156.73 1230 158.59 975 159.18 10370 161.76 16860 162.98 222400 164.47 19780 165.09 134500 168.21 305 168.98 18220 169.68 4445 170.33 600 170.92 63010 171.51 10870 173.49 1610 175.47 4980 176.97 79510 177.58 402 178.65 12230 179.21 45480 182.67 12790 183.4 15370 184.96 3593000 187.66 3397 189.03 244 190.86 41440 192.42 1782 193.01 55980 193.95 2302 194.96 11630 196.99 953200 199.14 12790 200.73 3043 203.05 14050 203.95 9534 204.9 4085 208.95 210700 209.53 4901 211.02 435400 212.26 2208 212.87 23190 213.54 4162 216.53 848 217.17 21980 218.54 1160 219.07 24060 223 188000 229.09 39670 230.99 21480 234.61 12750 235.41 9964 236.49 5699 237.23 8815 242.87 2180 245.03 20720 247.03 109000 248.61 2282 249.2 8956 251.38 2610 252.93 12340 255 20390 257.02 1316 260.71 4638 261.22 1143 262.54 1194 263.19 3614 263.94 1526 273.05 59750 275.06 18000 288.94 50030 291.02 545500 END IONS BEGIN IONS SPECTRUMID=349 NAME=ent16-(R,S)-13-epi-ST-delta14-9-PhytoF (LMFA02040133) SMILES=C(CCCCCCC[C@@]1([H])O[C@@]([H])([C@@H](O)/C=C/C(O)CC)C[C@@H]1O)(=O)O FORMULA=C18H32O6 INCHI=InChI=1S/C18H32O6/c1-2-13(19)10-11-14(20)17-12-15(21)16(24-17)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13?,14-,15-,16+,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=343.2000 COLLISION_ENERGY=18 RTINSECONDS=1.14 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=144 56.77 26620 57.87 21920 58.91 13220 69.13 2856 71.09 21180 72.36 3539 73 53820 76.7 2827 80.56 9854 81.3 4801 82.86 58880 84.66 12710 85.31 960 85.83 553 86.81 14510 87.4 995 92.79 7635 94.93 66640 96.79 61840 98.52 31180 99.12 99800 105.94 8040 107.02 16700 108.94 109200 110.11 24050 111.1 45630 112.12 7154 113.06 23360 114.54 24270 115.26 5359 119.37 12300 119.95 954 120.71 33670 121.49 3346 123.01 622900 123.97 20890 124.86 246500 125.56 35640 126.64 19880 127.19 265000 128.85 64570 134.53 10540 135.12 116400 136.56 4224 137.06 45020 138.82 94750 139.43 29100 140.9 110900 142.49 2864 143.24 33730 145.02 6783 147.25 5952 150.38 2240 151.19 89180 151.98 7785 152.94 118000 155.02 278100 155.99 4939 156.98 326200 163.07 6644 163.81 9416 164.51 19820 165.01 277400 167.18 46440 170.98 660000 172.59 8192 174.81 4777 176.77 25620 177.55 685 180.52 10620 181.08 87210 181.92 5249 182.9 317600 183.45 19100 184.87 378000 185.38 28110 191.7 4244 192.91 10400 193.5 21100 195.25 85270 196.89 4699 197.41 11840 198.62 34870 199.16 201000 199.73 6905 200.96 7801000 202.69 13060 203.38 9607 205.08 18770 208.57 37720 209.23 56130 211.05 268800 213.16 249400 216.75 23370 217.5 2474 220.97 25750 222.39 2022 223.05 53710 224.55 9562 225.32 850 227.09 42210 228.86 29670 229.4 15410 230.51 4053 231.17 27350 233.18 3445 234.64 39720 235.99 5684 237.47 55050 239.15 11350 240.88 9486 244.81 60090 245.67 2265 248.99 128100 250.98 35300 251.54 10450 252.1 2221 253.08 7345 255.52 2957 256.5 755 257.14 37170 259.53 2507 263.1 23450 267 106200 268.99 14740 270.96 15400 276.55 7020 278.8 9372 279.68 9849 283.27 11350 284.54 20000 285.12 6081 286.55 14770 287.16 17930 289.02 454900 293.44 3947 296.96 12220 303.25 3509 304.54 35900 306.66 60900 307.26 100900 325.01 1716000 340.97 75470 343.02 84270000 END IONS BEGIN IONS SPECTRUMID=350 NAME=(9R,12S,15S)-d10-13-PhytoF[13R,16R] (LMFA02040017) SMILES=C(CCCCCCC[C@@H](O)/C=C/[C@H](O)[C@]1([H])O[C@]([H])(CC)[C@@H](O)C1)(=O)O FORMULA=C18H32O6 INCHI=InChI=1S/C18H32O6/c1-2-16-15(21)12-17(24-16)14(20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15+,16-,17-/m1/s1 ADDUCT=[M-H]- PEPMASS=343.2000 COLLISION_ENERGY=18 RTINSECONDS=1.12 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=159 55.1 2888 56.47 18710 57.07 42850 58.43 10460 58.99 46760 64.92 8427 68.74 2080 69.26 5272 71.02 28200 80.63 979 82.54 5589 83.06 84910 84.83 98940 85.41 10590 86.92 695300 93.18 40240 94.36 17100 95 18590 96.79 80680 97.35 12360 99 83720 101.07 3812 103.06 4004 108.44 9134 109.02 73200 110.04 4153 110.77 49350 111.39 20780 112.19 9283 112.85 43750 113.89 11680 114.71 6416 115.28 11060 116.79 5132 120.34 4544 120.93 24810 122.46 3255 123.07 58770 123.91 8090 124.94 244700 125.5 5193 126.81 20790 127.42 1775 132.54 7053 134.9 31170 135.9 3178 137.83 1885 138.87 6778 140.96 15380 142.49 963 143.14 5423 144.51 6211 145.45 9798 146.14 1023 150.25 2143 150.91 16420 152.91 119600 153.45 17060 154.75 13890 157.36 9784 160.24 15970 162.28 8512 163 137100 164.51 13780 165.33 16720 169.15 3969 170.92 586100 174.52 1677 175.17 33410 176.67 10540 177.29 14430 178.82 12340 179.34 2213 180.92 24460 181.72 4755 182.45 46100 183.22 17780 184.68 54890 185.26 145100 186.62 8083 188.67 11450 189.32 10660 190.82 115200 191.38 36330 192.97 388400 193.53 34500 195.55 4242 197.1 96100 198.58 13860 199.29 57870 200.25 61390 201.1 6354 202.65 26460 203.22 10390 204.78 36340 205.46 32060 207.27 7080 208.71 100300 209.3 224000 210.76 42190 211.53 4873 213.13 3189 217.07 9679 219.12 71050 220.92 44080 222.99 324700 224.68 30560 226.76 4862 227.28 741 228.98 64690 231.3 24510 234.62 51360 235.16 156800 237.05 4833000 238.14 3619 239.13 75060 240.93 22720 241.47 7488 242.96 38060 244.82 78710 245.39 45840 247 38870 249.02 404100 249.55 25900 251.26 22660 252.52 6088 253.08 61060 255.04 850100 257.17 17300 258.72 27920 259.41 12750 260.34 3417 261.01 9771 262.72 17550 263.41 12280 264.93 28570 267.09 135400 271.08 47070 272.93 6502 274.92 5973 279 22600 279.52 3089 282.85 21480 286.64 86780 287.31 41640 289.06 324800 289.66 6735 293.73 6976 295.59 1795 296.14 6455 296.89 10670 299.1 28390 305.01 33500 307.02 265900 323.06 38040 324.95 1653000 334.88 2317 340.81 50720 343.01 93970000 END IONS BEGIN IONS SPECTRUMID=351 NAME=ent-9-D1t-PhytoP (LMFA02030031) SMILES=C(CCCCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@H]1CC)(=O)O FORMULA=C18H30O5 INCHI=InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-15,17,19,21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,17-/m1/s1 ADDUCT=[M-H]- PEPMASS=325.2000 COLLISION_ENERGY=12 RTINSECONDS=1.65 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=78 58.53 277 80.27 4204 84.9 13880 98.96 1111 105.65 3429 108.43 7358 108.99 48360 120.56 993 121.16 16600 123 190400 124.87 6459 127.27 2500 129.2 1803 130.82 5272 134.97 1619000 137.41 1943 145.06 5232 146.2 2234 147.14 6414 148.96 23180 150.61 10160 152.48 5556 153.18 55530 157.03 5515 159.72 3914 161.24 1266 164.87 25160 165.57 359 166.47 1947 167 6940 170.93 3847000 174.77 6472 176.56 5190 178.94 3211 180.44 197 180.97 8516 184.97 553900 190.9 15130 195.11 5830 197 141500 198.84 284 203.11 1765 204.54 1124 208.82 33990 210.77 1264 211.37 2046 219.17 3033 220.83 49640 221.44 14080 223.01 1887 229.91 1282 230.98 2601 232.96 2800 234.76 4600 235.35 500 236.21 3562 237.03 6449 240.29 1053 245.05 198800 247.06 5439 255.04 1266 258.55 3066 261.02 38560 262.19 10710 262.98 2961 265.62 3193 270.44 1097 270.96 52600 272.71 11350 273.34 2245 278.92 7973 283.75 1539 285.19 2589 286.87 5455 288.96 36230000 305.38 4577 306.95 13870000 324.96 7449000 END IONS BEGIN IONS SPECTRUMID=382 NAME=8-isoPGF2alpha (LMFA03110001) SMILES=C([C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)/C=C\CCCC(O)=O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.0010 COLLISION_ENERGY=-33 RTINSECONDS=0.96 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=95 107.16 69833.8 108.9 139667.6 110.8571 2688601.5 111.48 349169 112.08 139667.6 113.04 419002.8 113.28 279335.2 118.92 453919.8 120 104750.7 123.0267 244418.3 124.8 104750.7 132.84 69833.8 136.8 523753.6 145.2 209501.4 146.94 453919.7 147.36 244418.3 149.16 139667.6 151.08 139667.6 153 174584.5 153.24 139667.6 155.16 139667.6 157.08 69833.8 162.8914 523753.6 163.2 209501.4 163.44 314252.1 165.0909 4888366.5 166.14 104750.7 171.0857 2863186 171.6 209501.4 173.0486 2339432.5 174.6 174584.5 175.0733 1396676.1 176.04 209501.4 177.72 174584.5 181.0523 698338.1 188.88 139667.6 189.12 104750.7 189.48 104750.7 191.0244 1606177.6 191.76 209501.4 193.0625 22626154 194.4686 523753.6 195.36 279335.2 197.16 104750.7 198.96 523753.6 201.0867 733255 202.32 104750.7 203.4 104750.7 205.2 139667.6 209.01 314252.1 211.08 279335.2 211.47 104750.7 215.16 139667.6 217.2 1431593 219.12 1117340.9 219.48 279335.2 227.16 139667.6 227.76 139667.6 229.128 2199765 229.8 279335.2 235.16 1012590.2 239.28 139667.6 245.04 733255 245.32 1012590.2 246.36 139667.6 247.2015 8100722 247.7492 838005.7 248.16 69833.8 250.2 104750.7 253.08 104750.7 255.0525 4678865 261.12 104750.7 263.2089 1466509.9 263.52 1466509.9 264 69833.8 264.96 104750.7 265.2 104750.7 270.99 209501.4 273.06 2758435.5 273.84 139667.6 281.04 453919.8 281.25 209501.4 288.96 174584.5 291.012 5028034 291.72 279335.2 292.13 244418.3 298.92 523753.6 299.4 279335.2 309.06 1920429.8 309.68 139667.6 310.08 244418.3 317.1733 1012590.2 335.16 174584.5 353.0615 7053214.5 353.52 314252.1 END IONS BEGIN IONS SPECTRUMID=352 NAME=12(13)-Epoxy-9-oxo-OME (LMFA02000247) SMILES=C(CCCC(=O)/C=C/C1OC1CCCCC)CCCC(=O)O FORMULA=C18H30O4 INCHI=InChI=1S/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/b14-13+ ADDUCT=[M-H]- PEPMASS=309.2000 COLLISION_ENERGY=15 RTINSECONDS=7.06 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=143 54.58 18680 55.24 3450 56.78 27430 58.31 1370 58.84 55530 66.84 31190 70.39 4080 71.02 23620 73.08 3373 79.64 17840 80.35 24050 80.95 122200 82.88 820800 84.7 22460 85.22 3871 86.97 2867 88.72 1528 93.22 13820 94.88 98270 95.58 1737 96.31 15700 96.93 132500 98 27690 99.01 24280 101.29 4146 105.66 7016 106.3 3655 106.95 13230 108.34 1487 108.96 60160 109.65 5933 110.71 87010 111.33 27320 111.96 851 112.95 55630 114.51 8050 119.21 2766 120.57 4354 121.21 7833 122.96 191800 124.95 849100 127.15 155600 128.27 3104 129.03 51750 134.23 5027 134.94 92570 136.96 58960 139.02 239900 140.58 20180 141.11 143800 144.71 6579 145.52 2368 146.99 58830 148.79 42990 149.34 3746 149.91 36970 150.75 117900 153.1 31690 155.01 11620 158.51 1259 160.47 6625 161.02 97310 161.89 36440 162.97 942000 164.99 2651000 166.95 921200 168.2 53550 169.19 4995 170.94 174600 172.66 12880 173.21 29250 174.91 62820 176.07 30460 177.03 150100 177.91 5807 178.57 50580 179.23 307200 180.93 377100 181.51 25680 183.01 335700 183.99 13240 185.05 7606 186.69 7085 187.78 22380 188.81 72760 189.76 11010 190.98 672600 193.01 1760000 194.49 17610 195.04 75670 196.56 18310 197.22 27890 197.99 4858 199.46 1238 200.88 6840 201.95 23820 203.07 21740 203.93 2167 205.35 852 206.12 4294 206.97 136700 208.97 9835000 211.02 194500 214.98 1652 215.83 5574 216.87 27040 217.57 554 219.1 115700 222.45 21110 223.23 46920 224.93 43960 226.02 31120 228.47 6212 229.06 48940 231.15 19050 234.51 2780 235.1 10480 237.29 18280 239.06 1601 241.02 536 242.41 4408 244.95 39040 247.05 3561000 249.69 9208 253.23 1230 254.72 21900 255.28 51680 258.13 4626 260.51 7662 263.04 80790 265.02 725100 267.11 13100 270.53 2699 271.07 9897 273.03 1445000 279.5 3039 281.01 425900 282.55 2799 289.4 3129 290.97 19190000 298.76 1597 306.73 6383 309 2624000 END IONS BEGIN IONS SPECTRUMID=353 NAME=Ecklonialactone A (LMFA02000417) SMILES=C1CCCCC(=O)O[C@@H](CC)[C@@H]2C[C@@H]3O[C@@H]3[C@H]2C=CCC=1 FORMULA=C18H26O3 INCHI=InChI=1S/C18H26O3/c1-2-15-14-12-16-18(21-16)13(14)10-8-6-4-3-5-7-9-11-17(19)20-15/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3/b4-3-,10-8-/t13-,14+,15-,16-,18+/m0/s1 ADDUCT=[M+H]+ PEPMASS=291.2000 COLLISION_ENERGY=18 RTINSECONDS=8.27 CHARGE=1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Positive PI=Wheelock/Hagn Num peaks=102 52.84 118900 54.84 11330000 56.83 5854000 58.86 688200 64.83 371900 66.86 30240000 68.88 28470000 70.86 9080000 72.85 3379000 76.85 1068000 78.87 44530000 80.89 39390000 82.89 13970000 84.87 5668000 86.89 1206000 90.89 56070000 92.92 46540000 94.92 36900000 96.92 13060000 98.96 2559000 100.93 1579000 102.97 804700 104.94 40660000 106.95 47760000 108.97 16600000 110.97 7843000 112.96 3630000 114.95 2566000 116.96 80090000 118.97 48590000 121 30390000 122.97 15290000 124.98 5188000 126.99 1143000 127.74 57500 128.96 45560000 130.98 90920000 132.99 40510000 134.98 23370000 136.98 10100000 138.97 1988000 140.96 8704000 142.98 25550000 144.99 56790000 146.97 28140000 148.98 68650000 150.98 5878000 152.97 3748000 154.95 11610000 156.97 27400000 158.99 45070000 160.98 21280000 162.99 6186000 165 2423000 166.94 7636000 168.99 21490000 171 61770000 173.01 18010000 175 21270000 176.98 3293000 179.03 4023000 180.98 9046000 182.99 5058000 185 18210000 187.02 10660000 189.02 7673000 191 1486000 193.03 2714000 195.02 14210000 197.04 6149000 199 7962000 201.02 1694000 203.01 4399000 205.01 1704000 206.91 566700 207.78 2002000 209.02 4940000 211.02 5596000 213.06 10170000 215.02 1386000 217.02 1716000 219 516900 220.98 257500 222 796200 224.98 350200 225.77 190800 227.04 7091000 229.01 819300 231.02 1563000 233 1568000 234.99 181300 237.03 8671000 243.58 124900 245.04 1429000 247.01 1549000 252.98 69980 255.02 8229000 261.09 70460 263.06 451900 273.01 12670000 279.39 18320 291.02 2203000 END IONS BEGIN IONS SPECTRUMID=354 NAME=Ecklonialactone B (LMFA02000418) SMILES=C1CCCCC(=O)O[C@@H](CC)[C@@H]2C[C@@H]3O[C@@H]3[C@H]2C=CCC1 FORMULA=C18H28O3 INCHI=InChI=1S/C18H28O3/c1-2-15-14-12-16-18(21-16)13(14)10-8-6-4-3-5-7-9-11-17(19)20-15/h8,10,13-16,18H,2-7,9,11-12H2,1H3/b10-8-/t13-,14+,15-,16-,18+/m0/s1 ADDUCT=[M+H]+ PEPMASS=293.2000 COLLISION_ENERGY=18 RTINSECONDS=9.5 CHARGE=1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Positive PI=Wheelock/Hagn Num peaks=98 52.78 71480 54.83 15280000 56.82 5807000 58.83 524900 64.84 247400 66.85 45860000 68.87 21270000 70.86 3803000 72.85 1226000 76.85 1343000 78.86 33800000 80.89 72820000 82.91 19320000 84.88 4516000 86.89 890300 90.9 54030000 92.92 71130000 94.93 73870000 96.94 14560000 98.94 2635000 100.94 1210000 102.93 314700 104.95 63040000 106.95 40590000 108.98 42460000 110.98 4749000 112.94 2032000 114.96 745600 116.96 14730000 118.97 133100000 120.99 38470000 122.98 24100000 124.98 4575000 126.99 1655000 128.95 6324000 130.98 28060000 132.99 137900000 135 28000000 136.99 14460000 139 3004000 140.97 2856000 142.96 6488000 144.99 36650000 146.99 48890000 148.98 19170000 150.98 12210000 153.01 1826000 154.95 4003000 156.97 15070000 158.98 32740000 161.02 22190000 162.99 13020000 164.99 3255000 167 1122000 168.97 7870000 171 12680000 173 19150000 175 8604000 177.01 4189000 178.99 1976000 181.03 1162000 183.01 7116000 185.04 2854000 187.03 5698000 189.04 3935000 191.02 2312000 193.02 1355000 195.02 1439000 197.04 7441000 199.03 3405000 201.03 3751000 203.09 739200 205.06 1710000 207.04 1164000 209.06 1228000 210 115400 211.02 2925000 213.06 1908000 215.05 3941000 217.04 2217000 219.04 3448000 220.99 196400 223.11 507000 227.05 132700 229.06 6822000 231.05 623200 233.03 3043000 235.03 5882000 237.05 24490 239.03 8823000 247.06 5687000 249.05 1230000 251.12 695000 257.03 10930000 265.04 4643000 275.03 111100000 286.14 19180 293.03 2836000 END IONS BEGIN IONS SPECTRUMID=355 NAME=Eiseniachloride A (LMFA02000415) SMILES=C1CCCCC(=O)O[C@@H](CC)[C@@H]2C[C@@]([H])(Cl)[C@]([H])(O)[C@H]2C=CCC=1 FORMULA=C18H27O3Cl INCHI=InChI=1S/C18H27ClO3/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h3-4,8,10,13-16,18,21H,2,5-7,9,11-12H2,1H3/b4-3-,10-8-/t13-,14+,15+,16-,18+/m0/s1 ADDUCT=[M+H]+ PEPMASS=327.2000 COLLISION_ENERGY=12 RTINSECONDS=7.23 CHARGE=1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Positive PI=Wheelock/Hagn Num peaks=152 50.9 4615 53.12 7923 54.64 70550 56.59 58470 58.02 6410 58.67 32 59.63 14280 62.2 14390 65.11 27390 66.8 200300 68.86 125500 70.76 111400 73.22 2205 73.77 8765 75.28 22520 77.16 8760 78.79 266800 80.92 294200 82.91 143800 84.4 2111 85.09 51330 86.98 13840 87.99 3938 89.68 8766 90.94 140600 92.88 330200 94.94 261000 96.94 125300 98.84 39830 100.89 98610 102.33 21670 104.84 309400 106.99 574400 108.93 200100 111 131600 113 134600 114.89 41530 116.98 377300 118.99 1262000 120.99 371500 122.95 203300 125.02 164000 126.4 33960 127.17 29090 128.88 176900 130.95 909700 133.03 543400 135.04 383900 136.96 234000 138.96 149800 141.06 191300 142.92 290300 144.96 1299000 146.98 314400 148.93 720400 150.85 117400 152.97 382500 154.87 506400 156.97 509500 158.95 1051000 161.01 523300 162.99 179000 164.92 158900 167.01 549300 169.02 307100 171 940400 172.99 611800 175.02 422600 176.91 152900 179.14 163200 180.97 406400 183.07 126600 184.94 233000 187.1 281000 189.02 259600 190.89 151300 193.02 201100 195 430900 197.01 283700 198.92 321400 201.18 72550 203.16 130700 205.02 140300 207.02 214600 207.7 580 208.99 363300 211.04 417100 213.05 490300 215.03 224400 217.07 150100 219.04 10340 220.64 16100 222.01 25930 223.6 30860 225.08 76990 227 597200 228.94 72270 230.33 6927 230.9 153900 233.05 663500 234.83 18960 237 1524000 240.51 26280 242.18 15240 242.73 5999 245.05 149800 246.94 70510 249 83020 250.45 23570 252.62 21320 253.34 2315 255.02 2047000 257.5 20500 259.7 2491 260.52 2264 261.12 22460 262.89 137400 265.42 24550 266.85 23300 267.77 4890 269.21 82980 270.6 14710 273.01 7009000 275 1145 277.68 6172 279.56 3894 280.85 38960 283.68 13350 285.28 12660 285.98 19090 288.79 26460 290.97 916700 293.6 5622 297.51 1426 298.92 646 300.03 7821 302.46 3595 303.3 3292 305.22 27130 308.97 1243000 313.4 476 314.8 2570 316.34 7171 316.95 561 318.62 8847 319.35 1347 319.88 12790 321.13 2543 321.64 7041 324.09 12580 325.65 3266 326.98 1235000 END IONS BEGIN IONS SPECTRUMID=356 NAME=Eiseniachloride B (LMFA02000416) SMILES=C1CCCCC(=O)O[C@@H](CC)[C@@H]2C[C@@]([H])(Cl)[C@]([H])(O)[C@H]2C=CCC1 FORMULA=C18H29O3Cl INCHI=InChI=1S/C18H29ClO3/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h8,10,13-16,18,21H,2-7,9,11-12H2,1H3/b10-8-/t13-,14+,15+,16-,18+/m0/s1 ADDUCT=[M+H]+ PEPMASS=329.2000 COLLISION_ENERGY=12 RTINSECONDS=8.04 CHARGE=1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Positive PI=Wheelock/Hagn Num peaks=156 50.75 5084 54.01 12080 54.92 29740 56.89 75380 60.29 34600 61.93 8372 62.93 321 64.05 20030 65.51 16010 66.88 114300 69.05 23610 70.61 21740 72.04 8562 75.53 8908 76.06 4221 78.82 92360 80.85 193500 82.79 104000 85.04 37630 85.72 8807 88.6 11870 90.75 91930 92.93 333700 95.04 189300 96.88 146900 100.66 28060 102.22 5311 102.99 3850 104.91 197000 107.02 234500 108.96 151200 110.13 3575 110.97 21280 112.82 18810 113.7 5429 114.81 32960 117 112200 119.04 480400 121.01 350700 122.96 153000 125 75320 127.13 17650 128.97 62010 131.09 206400 132.96 525000 135.02 307300 137 89000 138.94 65890 140.97 100600 142.06 781 142.67 9487 144.9 359500 146.99 268000 149.01 377800 150.87 104300 151.43 1548 153.02 148400 154.95 150100 157.03 196100 159.06 369600 161.03 196600 162.97 195000 164.92 101600 166.48 26500 167.18 55740 168.96 175100 171.02 178700 173.06 307300 175.12 189500 176.91 72850 178.9 71180 180.91 93390 182.97 181600 185.09 103500 187.01 61380 189.02 106800 190.22 4162 190.95 63200 192.89 119000 194.49 9170 195.43 19770 196.96 114200 197.55 9470 199.12 199700 200.98 234300 204.43 16040 205.07 42460 207.11 49020 209.09 20470 209.85 138 210.9 79440 211.52 13000 213.03 132300 215.11 160100 216.92 85140 218.98 231400 221.12 19960 222.08 10790 223.92 11160 227.07 8019 229.03 271700 231.16 63130 233.05 168300 235 952400 237.23 31500 239.01 661100 242.35 11690 243.82 15890 245.13 4027 247.2 112900 249.19 228200 251.49 3949 252.25 412 252.87 1656 253.55 8406 257.06 1049000 258.57 1833 261.24 20990 262.76 102 263.63 27770 265.03 5759 265.95 5571 266.8 834 268.15 32150 269.32 14000 269.98 10670 271.98 16490 272.7 15870 275.01 8587000 277.13 12350 278.34 25610 280.11 4574 281.21 41770 284.51 15200 286.48 29850 287.84 6843 288.77 18650 290.58 8038 292.64 12400 293.15 243400 295.09 4029 297.34 23510 298.66 4497 299.35 13480 301.85 10140 302.51 1313 305.93 14370 307.29 12360 310.97 1358000 313.85 6823 314.89 6068 316.44 3424 321.58 11350 324.24 9239 325.89 21350 329.04 624300 END IONS BEGIN IONS SPECTRUMID=360 NAME=PGF2alpha-d4 (LMFA03010006) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H30D4O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=357.0000 COLLISION_ENERGY=-35 RTINSECONDS=1.14 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=207 61.56 3707.5 73.08 3707.5 86.88 7415.1 96.6 5561.3 96.96 3707.5 97.2 7415.1 101.4 5561.3 106.32 5561.3 107.16 3707.5 107.76 9268.8 108 5561.3 108.84 16683.9 109.2 7415.1 109.92 5561.3 110.7943 44490.5 111.95 83419.6 112.32 25952.8 112.8887 100103.5 113.16 18537.7 113.52 11122.6 113.76 7415.1 114.99 9268.8 115.8 7415.1 116.88 11122.6 119.9486 35221.6 120.864 37075.4 121.2 5561.3 122.16 5561.3 122.4 5561.3 122.955 20391.5 123.7 12976.4 125.04 68589.5 126.12 24099 126.48 7415.1 128.01 12976.4 128.28 12976.4 128.88 5561.3 130.2 9268.8 132.63 5561.3 135 29660.3 135.48 5561.3 135.84 5561.3 136.92 18537.7 137.16 9268.8 137.4 14830.2 138 5561.3 138.9714 66735.7 139.68 3707.5 140.19 5561.3 140.88 18537.7 142.2 3707.5 142.8 5561.3 143.38 9268.8 147.24 11122.6 148.32 5561.3 149.02 20391.5 149.76 5561.3 150.12 12976.4 150.42 3707.5 150.72 7415.1 151.152 53759.3 153.084 20391.5 154.92 24099 155.2 25952.8 155.76 5561.3 156.6 11122.6 157.128 22245.2 157.56 3707.5 158.04 9268.8 159.12 5561.3 159.84 5561.3 160.92 11122.6 162.48 5561.3 163.08 14830.2 163.92 5561.3 165.1691 77858.3 166.2 11122.6 166.92 66735.7 167.16 24099 167.88 7415.1 168.24 22245.2 169.0629 174254.3 169.44 42636.7 169.6371 20391.5 170.52 5561.3 171.24 12976.4 171.96 3707.5 172.2 5561.3 172.9 12976.4 173.88 11122.6 174.24 11122.6 175.2166 283626.7 175.902 72297 177.1657 127910.1 178.4 7415.1 179.0928 124202.5 180 20391.5 180.72 5561.3 183.072 38929.2 185.08 76004.5 185.6933 29660.3 186 7415.1 186.24 11122.6 187.02 14830.2 187.32 9268.8 189.96 9268.8 190.968 38929.2 191.4 5561.3 192.9 18537.7 193.2 29660.3 194.1244 172400.5 194.76 31514.1 195.1339 209475.9 195.8682 40782.9 196.335 12976.4 196.56 38929.2 197.0512 1073332.4 198.2946 37075.4 199.2 20391.5 199.8 12976.4 201 9268.8 201.78 11122.6 202.32 7415.1 203.04 25952.8 203.52 5561.3 205.2 18537.7 206.4 7415.1 206.76 7415.1 208.08 7415.1 209.16 11122.6 210.72 7415.1 210.96 3707.5 211.92 11122.6 213 22245.2 213.24 25952.8 214.08 7415.1 214.9886 20391.5 215.28 11122.6 215.64 12976.4 217.08 7415.1 219 5561.3 219.72 3707.5 220.32 31514.1 220.8 37075.4 221.16 25952.8 223.2 12976.4 225.12 22245.2 228 5561.3 229.035 14830.2 230.88 5561.3 232.08 16683.9 232.32 3707.5 232.725 20391.5 233.172 63028.2 233.88 7415.1 234.864 22245.2 235.16 7415.1 235.68 5561.3 237.12 5561.3 238.8 7415.1 239.09 18537.7 239.4 7415.1 240.96 11122.6 242.16 7415.1 247.08 3707.5 248.085 9268.8 249.12 57466.8 249.48 5561.3 250.155 55613.1 251.0674 350362.4 251.808 42636.7 252.12 11122.6 252.6 3707.5 252.96 9268.8 254.28 11122.6 255.12 3707.5 256.8 3707.5 258.0933 22245.2 259.3067 92688.5 259.68 7415.1 265.08 9268.8 267.12 94542.2 268.8 25952.8 276 16683.9 277.08 72297 282.84 9268.8 285.1086 64881.9 293.9236 35221.6 295.055 372607.6 295.6425 20391.5 296.13 7415.1 296.94 22245.2 298.92 9268.8 302.8972 51905.5 303.72 9268.8 310.92 9268.8 311.88 27806.5 313.1135 270650.3 313.68 14830.2 313.92 16683.9 314.28 5561.3 314.64 5561.3 321 33367.8 321.22 18537.7 339.12 24099 339.6 5561.3 356.97 189084.5 END IONS BEGIN IONS SPECTRUMID=403 NAME=17(R)-Neuroprotectin D1 (LMFA04040008) SMILES=C(CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21-/m1/s1 ADDUCT=[M-H]- PEPMASS=359.0000 COLLISION_ENERGY=-14 RTINSECONDS=2.9 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=69 92.88 39442544 109.17 4264059 117.12 3198044.3 118.92 4264059 119.16 4264059 123.0126 34112472 134.88 4264059 135.12 11726162 135.92 34112472 136.32 5330074 137.0112 27716384 149.04 3198044.3 153.0343 117261624 157.08 4264059 159.12 5330074 161.104 24518340 163.08 7462103.5 173.04 6396088.5 187.08 9594133 188.1127 50102692 188.48 4264059 189.12 10660148 189.48 6396088.5 197.16 2132029.5 198.96 8528118 199.26 12792177 199.56 4264059 201.2057 12792178 204.48 4264059 206.04 7462103 206.28 9594133 206.52 3198044.3 209.52 3198044.3 217.1023 61828856 217.56 4264059 217.965 5330074 218.868 13858192 219.12 9594133 222.96 5330074 223.2 12792177 225.18 2132029.5 227.04 4264059 227.28 6396088.5 227.64 3198044.3 228.99 3198044.3 243.0089 29848414 243.48 9594133 244.92 9594133 245.64 4264059 246.9429 18122252 247.68 3198044.3 253.2 4264059 255.36 4264059 261 12792177 261.24 5330074 271.08 4264059 271.92 6396088.5 272.16 7462103.5 272.52 3198044.3 279 15990221 279.36 4264059 283.2 2132029.5 290.04 5330074 295.32 5330074 297.114 86347192 322.8 5330074 323.16 5330074 341.112 58630812 358.9706 138581920 END IONS BEGIN IONS SPECTRUMID=361 NAME=PGE2-d4 (LMFA03010008) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H28D4O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=355.0010 COLLISION_ENERGY=-23 RTINSECONDS=1.29 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=85 109.92 123737.8 110.76 79545.7 111.48 44192.1 121 35353.7 123.24 53030.5 125.04 44192.1 129 61868.9 136.875 70707.3 138 79545.7 138.6 26515.2 143.04 44192.1 146.88 26515.2 151.08 35353.7 153.04 35353.7 154.11 26515.2 155.16 26515.2 156.96 26515.2 161.52 70707.3 163.2 61868.9 163.44 35353.7 163.92 44192.1 167.02 44192.1 168.72 26515.2 174 53030.5 175.56 70707.3 176.06 44192.1 177 70707.3 177.84 26515.2 178.08 53030.5 179.226 547981.8 179.76 35353.7 180.36 61868.9 186.96 44192.1 187.32 35353.7 189.12 61868.9 192 35353.7 193.0953 3137637.5 193.92 106061 194.1882 97222.6 195.12 159091.5 195.36 97222.6 201.84 35353.7 204.12 114899.4 204.32 35353.7 211.2 97222.6 211.56 26515.2 213.72 26515.2 217.26 61868.9 217.92 35353.7 218.28 61868.9 219 97222.6 219.2618 159091.5 221.16 35353.7 223.32 35353.7 231.12 26515.2 232.99 132576.2 237 114899.4 237.22 44192.1 239.0215 388890.3 243.36 44192.1 256.8 53030.5 257.16 26515.2 272.88 167929.9 274.32 44192.1 275.0638 7662906.5 276.12 159091.5 276.84 159091.5 277.92 35353.7 279.24 26515.2 282.12 26515.2 282.72 44192.1 283.12 35353.7 291.12 35353.7 293.04 141414.7 293.4 26515.2 294.84 35353.7 301.11 88384.2 301.44 61868.9 310.92 44192.1 319.0353 1520207.5 319.44 176768.3 319.9 44192.1 337.025 1590914.9 337.56 61868.9 354.9726 539143.4 END IONS BEGIN IONS SPECTRUMID=362 NAME=PGD2-d4 (LMFA03010007) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H28D4O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=355.0000 COLLISION_ENERGY=-23 RTINSECONDS=1.47 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=75 86.64 19623 108.84 29434.5 112.8 19623 115.2 19623 116.88 19623 120.84 58869 122.76 29434.5 127.08 49057.5 127.32 19623 128.76 19623 136.92 39246 137.4 29434.5 138.96 39246 139.92 19623 149.4 19623 155.04 29434.5 159 29434.5 159.39 29434.5 159.96 19623 160.2 39246 161.04 68680.5 162 29434.5 162.84 117738 167.16 29434.5 172.8 19623 177.96 68680.5 178.92 137361 179.25 29434.5 183 29434.5 189.24 19623 190.2 39246 190.92 68680.5 191.16 147172.5 193.1048 3522327.5 193.8 196229.9 194.52 88303.5 195.36 49057.5 199.08 39246 201 19623 202.02 39246 203.04 39246 203.4 29434.5 204.36 88303.5 207.36 29434.5 210.84 29434.5 211.08 29434.5 215.04 68680.5 216.84 19623 219 49057.5 219.24 29434.5 219.48 29434.5 221.16 58869 222.75 29434.5 227.16 29434.5 235.08 29434.5 236.9791 755485.3 237.36 156984 237.5771 156984 238.44 19623 254.64 29434.5 256.92 49057.5 257.64 29434.5 265.56 39246 273.12 186418.4 275.0359 4464231.5 275.7888 196229.9 276.72 58869 293.1323 215853 294.96 58869 301.08 29434.5 311.28 39246 319.0413 775108.3 320.01 29434.5 336.96 39246 354.8557 627935.8 END IONS BEGIN IONS SPECTRUMID=363 NAME=15-deoxy-delta-12,14-PGJ2-d4 (LMFA03010250) SMILES=C1(=C/C=C/CCCCC)\C(=O)C=C[C@@H]\1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H24D4O3 INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1/i8D2,11D2 ADDUCT=[M-H]- PEPMASS=319.0000 COLLISION_ENERGY=-31 RTINSECONDS=3.54 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=91 95.64 25190.5 108.84 16793.6 110.64 16793.6 110.88 16793.6 111.48 25190.5 121.08 33587.3 122.04 25190.5 122.88 41984.1 129 25190.5 129.24 16793.6 135.12 41984.1 135.84 16793.6 137.28 25190.5 137.64 25190.5 142.32 25190.5 143.04 25190.5 143.88 25190.5 144.9067 109158.7 145.2 33587.3 147.12 25190.5 156.12 41984.1 156.48 33587.3 156.96 33587.3 158.04 33587.3 159.84 50380.9 160.32 25190.5 161.04 16793.6 163.8 16793.6 167.07 25190.5 171 41984.1 171.9 251904.6 172.8 41984.1 174.96 75571.4 175.2 109158.7 175.56 16793.6 175.92 16793.6 178.92 33587.3 180 25190.5 186.6 16793.6 186.96 58777.7 188.04 33587.3 189 75571.4 190.08 16793.6 190.44 33587.3 191.04 41984.1 192.6 16793.6 193.104 83968.2 194.88 25190.5 201.12 33587.3 201.51 25190.5 202.08 41984.1 203.1321 1427459.5 203.744 58777.7 204.1423 503809.3 205.08 25190.5 207.12 16793.6 211 100761.9 215.28 25190.5 217.08 16793.6 217.4743 33587.3 217.92 16793.6 218.22 41984.1 220.08 33587.3 227.16 33587.3 228.87 25190.5 230.88 50380.9 231.6 50380.9 232.8 16793.6 243 33587.3 243.96 41984.1 245.1343 167936.4 245.4 25190.5 256.2 33587.3 259.92 33587.3 272.16 50380.9 275.0507 2241951.3 275.88 117555.5 276.6 83968.2 283.08 134349.1 298.08 25190.5 301.0966 1830506.9 302.0057 83968.2 303.96 25190.5 315.36 25190.5 315.9 167936.4 316.2 167936.4 316.83 117555.5 317.22 117555.5 319.0623 4173220 319.56 570983.8 320.0259 159539.6 END IONS BEGIN IONS SPECTRUMID=364 NAME=13,14-dihydro-15-keto-PGF2alpha-d4 (LMFA03010179) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H30D4O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+,19-/m1/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=357.0000 COLLISION_ENERGY=-28 RTINSECONDS=1.74 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=127 105.96 55943.7 106.56 111887.4 106.8 74591.6 107.04 93239.5 107.97 74591.6 108.24 55943.7 108.9 149183.2 110.04 317014.2 110.84 149183.2 112.44 111887.4 113.0667 1510479.5 113.9925 652676.3 114.48 93239.5 114.96 93239.5 115.2 74591.6 116.76 37295.8 118.92 55943.7 122.955 391605.8 123.24 130535.3 123.63 55943.7 123.84 279718.4 124.092 354310 124.9074 261070.5 125.76 111887.4 126 149183.2 126.96 74591.6 134.64 55943.7 134.88 93239.5 135.72 93239.5 136.08 186479 136.44 37295.8 136.92 391605.8 138.98 93239.5 142.56 130535.3 143.02 876451.1 143.4 186479 144.12 111887.4 147 55943.7 149.04 149183.2 150.36 74591.6 150.84 55943.7 151.08 55943.7 152.1 37295.8 153.34 167831.1 153.93 74591.6 155.0314 839155.3 157.08 55943.7 158.28 93239.5 158.76 74591.6 159 205126.8 159.6 74591.6 161.76 37295.8 162 55943.7 163.2277 279718.4 165.24 111887.4 166 261070.5 166.68 74591.6 167.04 149183.2 167.4 55943.7 168 130535.3 168.48 74591.6 169.0629 727267.9 171.24 37295.8 175.05 55943.7 177 55943.7 179.052 242422.6 179.88 354310 181.08 1417240 181.56 223774.7 182.28 74591.6 184.92 74591.6 185.25 55943.7 186.06 149183.2 187.1153 2965015.3 187.89 111887.4 188.31 111887.4 189 149183.2 189.36 74591.6 193.8 74591.6 194.16 1212113.1 195.0293 2200451.5 195.6 205126.8 196.08 93239.5 196.9333 652676.3 197.34 242422.6 198 93239.5 198.54 74591.6 198.84 93239.5 199.212 335662.1 201 74591.6 202.8 37295.8 204.96 37295.8 206.28 74591.6 206.76 37295.8 207.12 55943.7 208.23 55943.7 208.8 37295.8 213.12 261070.5 217.44 93239.5 218.04 149183.2 218.28 55943.7 221.04 74591.6 222.9415 745915.8 224.052 615380.5 224.88 111887.4 225.24 149183.2 234.96 93239.5 247.08 37295.8 247.32 55943.7 253.32 55943.7 268.8 111887.4 276.12 242422.6 277.12 1156169.5 277.44 279718.4 278.04 74591.6 292.92 74591.6 294.075 186479 295.0704 1193465.3 296.16 74591.6 303.06 55943.7 320.04 167831.1 321.0728 689972.1 321.48 242422.6 322.3 130535.3 338.92 634028.4 356.992 4326311.5 358.23 93239.5 END IONS BEGIN IONS SPECTRUMID=365 NAME=13,14-dihydro-15-keto-PGD2-d4 (LMFA03010178) SMILES=[C@H]1(CCC(=O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H28D4O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=355.0000 COLLISION_ENERGY=-26 RTINSECONDS=2.13 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=48 94.8 5828997 95.4 1267173.3 107.88 1013738.6 112.83 2534346.5 113.16 1774042.6 113.5543 760303.9 115.08 1267173.3 121.8 1013738.6 122.16 506869.3 122.88 1013738.6 123.24 1013738.6 135.96 760303.9 150 760303.9 162.72 506869.3 164.76 1013738.6 165 1013738.6 167.0945 38015200 167.88 1520607.9 174.96 506869.3 176.16 1520607.9 178.2 1520607.9 179.1279 180952336 180.064 8109909 188.52 506869.3 192.048 3801519.8 193.1716 38015200 193.845 2534346.5 197.04 1774042.6 203.184 1013738.6 211.0498 83886872 211.56 5575562.5 212.04 4054954.5 212.36 7603039.5 217.68 760303.9 221.16 1520607.9 223.08 2027477.3 239.04 4561824 239.625 1774042.6 275.04 1774042.5 282.72 506869.3 282.96 506869.3 283.2 1013738.6 300.84 1520607.9 319.064 66906748 319.68 2534346.5 320.04 1774042.6 320.355 1267173.3 337.0109 30919028 END IONS BEGIN IONS SPECTRUMID=370 NAME=15S-HETE-d8 (LMFA03060080) SMILES=C(O)(=O)CCC/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C=C(/[2H])\[C@@]([2H])(O)CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1/i4D,5D,8D,9D,10D,11D,17D,19D ADDUCT=[M-H]- PEPMASS=327.0010 COLLISION_ENERGY=-19 RTINSECONDS=3.92 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=42 114 302570.7 127.03 518692.6 139.08 259346.3 142.8 259346.3 180.96 648365.7 182.22 19623870 183.12 475468.2 183.36 1080609.5 185.16 302570.7 188.04 259346.3 189.12 302570.7 190.2 259346.3 207.12 302570.7 209.0775 1253507.1 210.2475 2290892.3 211.032 1599302.1 211.68 605141.3 225.24 302570.7 226.2015 12016378 227.475 648365.8 239.28 389019.4 255.36 302570.7 263.04 389019.4 263.28 389019.4 264.1942 14350494 265.1942 19969664 265.8 1210282.6 266.28 518692.6 266.7943 1556077.8 267.1714 518692.6 267.84 302570.7 269.04 259346.3 283.24 2463789.8 289.08 259346.3 291.24 345795.1 308.0867 10028056 309.1773 10633198 309.96 561916.9 327.0211 110913760 327.931 6872676.5 328.56 864487.6 328.92 259346.3 END IONS BEGIN IONS SPECTRUMID=371 NAME=(+/-)14,15-EpETrE-d11 (LMFA03080028) SMILES=C(/C=C\C/C=C\CCCC(=O)O)/C=C\CC1OC1C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H21D11O3 INCHI=InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-/i1D3,2D2,3D2,12D2,15D2 ADDUCT=[M-H]- PEPMASS=330.0000 COLLISION_ENERGY=-19 RTINSECONDS=4.23 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=94 109.2 203087.1 116.916 118467.5 120.8667 236934.9 121.92 236934.9 122.16 84619.6 123.015 372326.3 123.3333 896967.9 123.72 186163.2 123.96 220011 124.44 67695.7 125.04 67695.7 125.76 118467.5 127.68 101543.5 131.64 67695.7 133.08 84619.6 149.115 118467.5 149.928 270782.8 160.8 101543.5 162.24 84619.6 162.84 84619.6 163.2 135391.4 171.12 101543.5 175.1248 8360418 176.3082 626185.2 177 186163.2 177.24 135391.4 177.72 67695.7 178.92 101543.5 179.28 84619.6 183.0847 541565.6 183.84 67695.7 184.22 84619.6 187.08 152315.3 188.4 203087.1 188.94 355402.4 190.8 84619.6 193.08 287706.7 193.68 101543.5 201.06 355402.4 205.14 676956.9 205.92 67695.7 206.4 101543.5 206.88 67695.7 208.08 118467.5 208.37 169239.2 212.4 101543.5 213.48 67695.7 214.261 2149338.3 214.68 456945.9 214.875 456945.9 216.84 135391.4 218.64 406174.2 219.1289 3858654.5 219.72 846196.2 220.68 84619.6 221.505 186163.2 222.045 456945.9 223.08 67695.7 223.44 67695.7 230.16 84619.6 240.12 67695.7 240.6 67695.7 240.96 67695.7 245.04 67695.7 267.24 507717.7 268.1604 16297738 269.13 253858.8 269.52 118467.5 269.76 270782.8 270.76 118467.5 271.44 67695.7 272.04 118467.5 282.84 84619.6 283.2 84619.6 284.1257 321554.5 286.2034 1861631.6 286.56 236934.9 286.8 101543.5 294.12 220011 294.36 152315.3 296.28 135391.4 297.84 101543.5 302.04 84619.6 302.4 118467.5 311.118 473869.8 311.52 84619.6 312.1107 7852700.5 312.8575 710804.8 313.2 558489.5 328.0146 321554.5 330.0447 19496360 330.6 2115490.3 332 118467.5 332.28 152315.3 END IONS BEGIN IONS SPECTRUMID=372 NAME=9,10-diHOME-(d4) (LMFA02000235) SMILES=OC(=O)CCCCCCCC([2H])(O)C([2H])(O)C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C18H30D4O4 INCHI=InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/i7D,10D,16D,17D ADDUCT=[M-H]- PEPMASS=317.0010 COLLISION_ENERGY=-29 RTINSECONDS=3.12 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=75 95.88 33509.6 98.76 33509.6 110.73 67019.2 111 33509.6 121.8 33509.6 122.04 33509.6 124.68 33509.6 124.92 117283.6 125.52 67019.2 125.89 251322 126.36 117283.6 127.0696 368605.7 128.1055 351850.9 128.928 284831.7 129.24 284831.7 135.48 33509.6 136.92 83774 137.28 67019.2 138.36 351850.9 138.96 67019.2 139.35 50264.4 140.088 167548 140.94 134038.4 143.06 83774 147 134038.4 148.8 50264.4 150.96 67019.2 154.8 67019.2 155.04 83774 156.06 318341.3 156.48 83774 157.1891 502644.1 162.96 50264.4 165.12 167548 165.36 83774 166.015 452379.7 166.9 167548 167.16 83774 167.76 33509.6 170.88 83774 171.12 33509.6 172.125 1725744.8 172.44 402115.3 172.8 552908.5 181.68 50264.4 182.4 83774 185.22 134038.4 187.08 67019.2 189.12 33509.6 193.11 50264.4 199.92 167548 200.88 67019.2 201.2769 301586.5 202.065 603172.9 202.32 150793.2 202.9996 13253049 203.9755 770720.9 204.48 737211.3 205.56 184302.8 207.36 33509.6 213 67019.2 229.2 301586.4 254.76 33509.6 280.0371 820985.4 281.16 1156081.4 282 67019.2 282.96 117283.6 289.08 33509.6 299.1525 1591706.3 299.64 67019.2 299.88 134038.4 314.28 50264.4 317.0591 7790983.5 317.96 318341.3 318.96 83774 END IONS BEGIN IONS SPECTRUMID=373 NAME=12,13 diHOME-(d4) (LMFA02000234) SMILES=C(CCCCCCC/C(/[2H])=C(/[2H])\CC([2H])(O)C([2H])(O)CCCCC)(=O)O FORMULA=C18H30D4O4 INCHI=InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-/i8D,11D,16D,17D ADDUCT=[M-H]- PEPMASS=317.0000 COLLISION_ENERGY=-29 RTINSECONDS=3.07 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=56 96.96 44343.8 99.99 44343.8 102.96 44343.8 112.92 73906.4 114 44343.8 115.2 44343.8 127.11 88687.6 128.0477 783407.3 129 192156.5 129.96 118250.2 130.44 44343.8 130.9736 1729408.6 131.97 206937.8 132.24 59125.1 139.05 59125.1 172.12 73906.3 177 73906.4 181.56 44343.8 182.28 162594 183.36 103468.9 184.0727 679938.4 185.0754 11470265 185.52 4020505.5 185.8427 2512816 186.12 1478127 186.4376 325187.9 187.3371 310406.7 188.74 88687.6 195.84 44343.8 197.4 73906.4 198.072 1152939 198.96 147812.7 201.6 44343.8 203.04 88687.6 214.08 44343.8 216.0267 133031.4 228.96 88687.6 236.86 73906.4 237.24 59125.1 254.88 73906.4 255.12 88687.6 257.28 44343.8 280.272 665157.1 281.06 931220 282.36 59125.1 283.05 44343.8 298.116 147812.7 299.0826 6134227 299.64 517344.4 299.976 236500.3 300.24 118250.2 314.16 162594 317.0507 10287764 318.6 59125.1 318.96 103468.9 321.6 103468.9 END IONS BEGIN IONS SPECTRUMID=374 NAME=Arachidonic Acid (d8) (LMFA01030003) SMILES=C(O)(=O)CCC/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C20H24D8O2 INCHI=InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-/i6D,7D,9D,10D,12D,13D,15D,16D ADDUCT=[M-H]- PEPMASS=311.0000 COLLISION_ENERGY=-18 RTINSECONDS=4.87 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=13 211.32 3624799.8 212.18 8803085 212.88 7249599.5 213.36 5178285.5 266.4 3106971.3 267.1769 237683296 267.96 18641828 268.32 3106971.3 268.68 4142628.3 291.96 3624799.8 311.0135 1370692224 311.864 69906848 312.6059 12945714 END IONS BEGIN IONS SPECTRUMID=375 NAME=6-keto-PGF1alpha (LMFA03010001) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O FORMULA=C20H34O6 INCHI=InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=369.0000 COLLISION_ENERGY=-34 RTINSECONDS=0.76 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=107 80.73 68481.8 83.04 91309 104.8029 730472.4 105.48 68481.8 105.99 68481.8 106.92 136963.6 108.84 91309 109.08 136963.6 112.8 182618.1 113.04 228272.6 113.4 45654.5 120.024 182618.1 121.08 1483772.1 121.44 251099.9 122.1086 890263.3 122.79 319581.7 123.12 159790.8 124.95 342408.9 125.28 91309 127.08 45654.5 129.36 114136.3 132.8743 433718 133.44 91309 135.09 593508.8 135.36 205445.4 137.0509 1894662.8 138 114136.3 138.96 136963.6 142.8 159790.8 143.04 45654.5 144.99 205445.4 147 182618.1 147.36 68481.8 147.96 91309 148.8 296754.4 149.04 91309 151.035 228272.6 159.12 68481.8 161.04 228272.6 162.9802 10363577 163.68 958745 163.9909 296754.4 164.28 205445.4 165 228272.6 167.28 68481.8 167.52 45654.5 171 182618.1 171.48 68481.8 171.84 68481.8 173.52 45654.5 174.24 114136.3 177.12 479372.5 177.6 45654.5 180.9943 68481.8 182.88 45654.5 183.96 114136.3 187.0953 3515398.5 187.68 114136.3 188.16 114136.3 188.9952 2054453.6 189.72 91309 190.44 68481.8 191.25 228272.6 196.95 114136.3 197.16 114136.3 203.04 182618.1 203.55 273927.2 204 273927.2 204.24 91309 205.1305 1552253.9 205.8 228272.6 207.0459 1278326.8 215.1333 182618.1 215.88 136963.6 217.92 68481.8 220.8 68481.8 223.2343 136963.6 227.1943 410890.7 227.76 45654.5 228.36 114136.3 229.2 45654.5 233.16 159790.8 234 68481.8 242.88 114136.3 243.204 228272.6 245.049 12897403 246.72 136963.6 249.24 91309 253.08 159790.8 261.12 159790.8 262.92 182618.1 263.3314 273927.2 264.12 68481.8 271.2277 1072881.4 278.76 205445.4 279 251099.9 281.04 182618.1 281.28 68481.8 288.9164 707645.1 289.32 68481.8 297 205445.4 306.84 388063.5 315.036 1004399.5 324.96 136963.6 333 525027 350.64 68481.8 368.9082 1529426.6 END IONS BEGIN IONS SPECTRUMID=383 NAME=LTB4 (LMFA03020001) SMILES=C(=C/CCCCC)/C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=335.0020 COLLISION_ENERGY=-23 RTINSECONDS=2.82 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=95 70.704 1399937.5 105.84 215375 106.95 323062.5 109.0065 9907250 109.8 538437.5 110.9511 4845937.5 111.96 323062.5 113.04 646125 121.1067 538437.5 123.008 17122312 125.04 753812.5 129.064 12599438 129.96 753812.5 132.72 753812.5 133.08 2476812.5 133.32 646125 133.56 646125 134.04 538437.5 135.1523 9584188 136.96 430750 139.245 1076875 140.88 1076875 145.2 215375 148.92 430750 151.0807 29829438 151.8 1507625 152.16 1184562.5 152.76 861500 153.0675 2799875 155.28 1076875 157.08 215375 158.4 323062.5 158.955 1723000 159.24 538437.5 161.28 1399937.5 161.76 430750 162.84 1507625 163.06 538437.5 166.8 1292250 167.64 323062.5 174.96 861500 175.38 323062.5 176.04 538437.5 177.0475 14753188 177.6 861500 177.84 323062.5 178.8429 1830687.5 179.16 753812.5 179.4 323062.5 181.0924 9907250 181.78 538437.5 182.04 538437.5 182.52 323062.5 187.2 430750 187.44 538437.5 191.16 538437.5 195.0644 94980376 196.2818 1615312.5 197.41 2261437.5 203.1158 19491438 204.44 646125 205.1143 1615312.5 207 215375 217.08 323062.5 227.16 1076875 230.76 215375 239.16 538437.5 239.52 430750 245.1 2799875 246.6 430750 255.156 5276687.5 255.36 1938375 255.885 538437.5 256.8 538437.5 257.16 538437.5 257.4 215375 257.64 215375 271.32 323062.5 272.64 1184562.5 273.0331 17014624 273.72 861500 274.92 538437.5 275.76 323062.5 291.12 538437.5 298.95 4199812.5 299.304 1292250 317.0526 33490812 317.64 1399937.5 317.88 753812.5 318.135 753812.5 318.84 430750 335.019 80765624 335.82 4953625 336.24 1076875 336.48 538437.5 END IONS BEGIN IONS SPECTRUMID=376 NAME=TXB2 (LMFA03030002) SMILES=C(O)(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC FORMULA=C20H34O6 INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 ADDUCT=[M-H]- PEPMASS=369.0000 COLLISION_ENERGY=-22 RTINSECONDS=0.98 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=43 107.04 95684.8 108.96 143527.2 122.88 191369.6 123.12 143527.2 125.0544 9664163 125.92 191369.6 126.12 621951.1 127.2 95684.8 133.2 143527.2 141.0546 1818010.9 150.96 669793.5 151.242 765478.3 151.56 95684.8 152.04 287054.3 159.0436 9616321 159.675 478423.9 162.84 95684.8 163.08 143527.2 167.16 191369.6 169.0105 29183858 170.04 526266.3 170.88 191369.6 177.0042 14496245 177.6 813320.6 177.84 526266.3 178.17 382739.1 179.64 143527.2 181.2 95684.8 191.1 621951.1 191.64 191369.6 195.0699 6602250 218.76 143527.2 244.92 143527.2 245.28 191369.6 271.2 191369.6 278.97 191369.6 279.48 95684.8 289.0028 4305815.5 289.68 95684.8 314.88 143527.2 315.27 287054.3 368.64 526266.3 369 526266.3 END IONS BEGIN IONS SPECTRUMID=377 NAME=PGE2 (LMFA03010003) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.0010 COLLISION_ENERGY=-23 RTINSECONDS=1.27 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=62 108.48 303133.5 108.8933 744054.9 109.152 165345.5 120.96 192903.1 122.76 137787.9 126.84 137787.9 135.015 358248.6 137.4 110230.4 146.88 137787.9 159 137787.9 161.115 248018.3 162.96 330691.1 163.2 275575.9 163.68 110230.4 164.04 165345.5 165.12 137787.9 171 385806.2 171.48 192903.1 173.08 716497.3 175.1957 1791243.3 175.56 275575.9 176.16 192903.1 187.0582 854285.3 189.0679 12483587 190.32 854285.2 190.56 192903.1 191.04 358248.6 191.4 137787.9 198.96 110230.4 199.8 110230.4 204.24 358248.7 206.04 165345.5 206.88 165345.5 207.24 220460.7 207.48 137787.9 209.1 248018.3 209.4 137787.9 214.92 220460.7 217.1933 1377879.4 217.56 110230.4 221.04 110230.4 229.065 303133.5 235 688939.7 243 110230.4 245.16 110230.4 251.16 110230.4 253.08 165345.5 253.56 165345.5 269.16 330691.1 271.1223 38167260 272.3815 606266.9 272.715 1350321.8 273.44 165345.5 273.75 192903.1 279.24 110230.4 289 110230.4 297.024 220460.7 315.0095 6641378.5 315.72 578709.4 316.08 137787.9 333.0027 8625525 333.8 110230.4 END IONS BEGIN IONS SPECTRUMID=378 NAME=PGD2 (LMFA03010004) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.0010 COLLISION_ENERGY=-23 RTINSECONDS=1.45 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=44 106.92 140176.5 121.128 747608.1 135 140176.5 135.24 140176.5 157.92 700882.6 158.52 140176.5 170.76 233627.5 171.18 186902 173.04 233627.5 174.84 373804.1 175.05 140176.5 175.32 233627.5 186.12 233627.5 187.09 2009196.9 189.0503 33455462 189.9527 747608 190.428 1308314.3 191.424 467255.1 192.84 186902 203.16 981235.6 203.535 327078.6 217.32 841059.1 217.64 373804.1 230.88 140176.5 233.0374 6027590.5 233.52 654157.1 233.88 186902 235.56 233627.5 253.08 186902 253.32 186902 269.04 327078.6 271.0773 46258252 271.93 2055922.3 272.76 233627.5 273.72 233627.5 276.24 186902 288.72 280353 289.2 373804.1 297.08 233627.5 315.0656 8457317 315.84 420529.6 316.2 186902 333.1667 934510.1 350.88 186902 END IONS BEGIN IONS SPECTRUMID=379 NAME=PGJ2 (LMFA03010019) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=333.0000 COLLISION_ENERGY=-22 RTINSECONDS=2.28 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=67 108.84 111870.1 109.24 83902.6 119.4 55935 120.9692 447480.3 121.92 55935 124.8 55935 131.28 97886.3 133.08 55935 134.04 83902.6 144.84 153821.4 147.12 139837.6 148.2 69918.8 158.06 223740.2 159.16 405529 159.96 335610.2 160.2 111870.1 160.68 111870.1 161.04 97886.3 161.64 97886.3 163.08 55935 164.88 55935 171.0743 489431.6 171.564 97886.3 173.025 97886.3 174.12 69918.8 175.1113 475447.8 177.36 55935 185.16 111870.1 186.72 167805.1 187.076 1510246.1 188.1086 111870.1 189.0293 17759376 189.72 866993.1 190.2787 1286505.9 190.9371 167805.1 191.64 83902.6 198.12 55935 199.116 97886.3 203.16 1146668.4 206.88 125853.8 212.84 83902.6 214.92 335610.2 215.2533 69918.8 217.195 908944.4 217.8 83902.6 225 97886.3 229.14 209756.4 231.09 349594 233.0498 3118378.5 234.6 97886.3 234.96 97886.3 235.52 55935 253.2 97886.3 255 97886.3 269.16 83902.6 271.0554 23324912 272.1048 629269.3 272.64 167805.1 273 307642.7 279 69918.8 288.9 69918.8 296.988 559350.4 297.84 139837.6 315.0013 5160007.5 315.84 251707.7 332.9657 2908622 333.924 167805.1 END IONS BEGIN IONS SPECTRUMID=380 NAME=15-deoxy-delta-12,14-PGD2 (LMFA03010051) SMILES=C1(=C/C=C/CCCCC)\C(=O)C[C@H](O)[C@@H]\1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+/t17-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=333.0010 COLLISION_ENERGY=-22 RTINSECONDS=2.83 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=30 122.88 875761.8 157.836 1423112.9 158.16 1642053.3 161.1 985232 171 656821.3 171.36 656821.3 189.24 1094702.3 199.68 547351.1 203.1213 11822784 204.51 985232 215.04 766291.6 215.28 547351.1 217.0843 6677683.5 217.6114 2517815 229.12 2408344.8 229.68 766291.6 243.15 656821.3 243.36 2846225.8 253.2 2189404.5 253.44 766291.6 271.1423 267216816 272.129 5035630 272.76 7772386 273.9496 2298874.8 288.888 3284106.5 297.1145 6349273 315.0408 41051332 315.84 1860993.8 316.188 1970464 333.0551 12041725 END IONS BEGIN IONS SPECTRUMID=381 NAME=15-deoxy-delta-12,14-PGJ2 (LMFA03010021) SMILES=C1(=C/C=C/CCCCC)\C(=O)C=C[C@@H]\1C/C=C\CCCC(=O)O FORMULA=C20H28O3 INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=315.0000 COLLISION_ENERGY=-20 RTINSECONDS=3.52 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=55 108 225819.1 109.02 376365.2 111 451638.3 118.8 376365.3 119.16 225819.1 123.12 301092.2 126.84 225819.1 127.2 376365.2 130.8 225819.1 136.8 376365.2 146.88 225819.1 147.96 225819.1 157.92 1129095.6 158.28 451638.3 173.04 526911.3 182.88 301092.2 185.4 301092.2 187.08 978549.6 189.2057 1430187.9 191.16 451638.3 199.08 225819.1 199.32 225819.1 203.2046 8129489 204 602184.4 211.2 376365.2 213.24 225819.1 215.04 451638.3 217.1673 2182918.3 217.44 376365.2 217.71 451638.3 229.005 752730.4 241.68 376365.2 242.91 376365.3 243.36 225819.1 252.96 1129095.8 253.2 526911.3 253.44 526911.3 255.12 752730.4 255.48 752730.4 268.92 376365.3 269.16 903276.6 271.1423 125931808 271.8702 6849847.5 272.694 3086194.8 273.81 1806553.1 274.32 301092.2 275.4 301092.2 279.96 225819.1 280.92 602184.4 284.16 301092.2 296.9723 2484010.5 313.2 526911.3 314.9963 35604152 315.7718 2935648.8 316.2 903276.6 END IONS BEGIN IONS SPECTRUMID=387 NAME=Lipoxin A5 (LMFA03040012) SMILES=C(CCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,8-3-,13-9+,14-10+/t17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=349.0000 COLLISION_ENERGY=-25 RTINSECONDS=3.29 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=102 58.44 251038.6 58.74 179313.3 80.64 143450.6 82.68 107588 92.88 143450.6 105.86 322763.8 106.2 107588 106.44 71725.3 106.86 286901.2 108.96 286901.2 111 609665.1 111.36 71725.3 114.9632 9790503 115.56 896566.3 115.88 286901.2 116.76 466214.5 116.96 143450.6 117.72 394489.2 118.9647 3873166.3 119.88 179313.3 121.0277 7172530 121.56 358626.5 121.92 286901.2 122.16 143450.6 123.36 107588 125.28 143450.6 126.8 215175.9 128.88 107588 129.24 71725.3 130.8 215175.9 131.4 107588 132.72 1757269.9 133.0255 681390.4 133.44 179313.3 135.0648 5845612 136.0286 286901.2 137.024 860703.6 139.68 107588 140.16 107588 142.8267 251038.5 143.88 537939.8 144.8945 860703.6 145.92 107588 148.92 286901.2 151.08 107588 156.96 107588 159.036 251038.5 159.36 215175.9 161.04 358626.5 161.28 322763.8 162.96 717253 165 286901.2 168.96 215175.9 169.68 215175.9 171.0257 2223484.3 171.78 215175.9 173.16 645527.7 174.96 860703.6 175.3 179313.3 177 286901.2 177.6 143450.6 177.84 71725.3 183 71725.3 184.92 71725.3 186.98 179313.3 187.2 286901.2 189.1299 4769732.5 190.008 215175.9 191.04 143450.6 192.96 143450.6 193.56 71725.3 196.92 681390.4 197.16 143450.6 199.2 179313.3 203.085 286901.2 207 394489.2 213.12 179313.3 213.84 107588 215.0776 18433402 216.5271 1291055.4 217.32 358626.5 217.68 107588 219 358626.5 222.96 107588 224.76 71725.3 231.12 179313.3 233.0737 3550402.5 234 215175.9 234.48 107588 234.84 251038.5 242.88 107588 250.92 179313.3 251.16 215175.9 251.82 71725.3 262.0714 1040016.9 262.56 143450.6 262.8 286901.2 268.98 1147604.8 287.28 179313.3 305.04 466214.4 330.96 71725.3 349.1057 1864857.9 END IONS BEGIN IONS SPECTRUMID=388 NAME=Lipoxin B4 (LMFA03040002) SMILES=C(/C=C/[C@@H](O)CCCC(O)=O)=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.0000 COLLISION_ENERGY=-21 RTINSECONDS=1.44 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=119 68.88 271338.4 70.56 203503.8 108.72 474842.3 109.2 1560196 109.8 339173 110.904 2442046 111.24 271338.4 112.8 203503.8 113.04 203503.8 113.64 203503.8 114.96 271338.4 117 203503.8 118.92 339173 121.08 678346.1 122.16 135669.2 122.88 474842.3 123.156 949684.5 127.2 135669.2 128.16 203503.8 129.0116 7326138 133.32 407007.7 135.12 407007.7 136.86 339173.1 137.28 746180.7 139.2 271338.4 147.108 610511.5 148.9629 1221023 149.4 271338.4 151.08 203503.8 154.95 6308618.5 155.76 407007.7 156.12 203503.8 156.96 474842.3 158.808 746180.7 159.1875 881849.9 159.48 407007.7 159.72 474842.3 161.04 610511.5 163.1175 18925856 164.0475 1017519.1 165.0138 3323895.8 165.6 407007.7 166.2 407007.7 171.066 1763699.8 173.28 339173 174.99 610511.5 175.56 814015.3 176.64 203503.8 177.12 7054799.5 177.72 135669.2 178.2 407007.7 178.44 203503.8 179.24 474842.3 181.1077 6037280 185.13 203503.8 187.56 542676.9 189.106 8886334 189.48 1560196 189.72 746180.7 190.08 203503.8 191.06 2577715 192.84 339173.1 193.32 135669.2 194.88 271338.4 195.12 135669.2 201.1743 3866572.8 201.6 407007.7 201.84 203503.8 202.2 407007.7 203.04 814015.3 205.2 271338.4 205.56 339173 207.0739 3120392 207.84 135669.2 208.92 271338.4 210.96 203503.8 215.16 1221022.9 215.52 203503.8 217.1657 1288857.5 217.68 271338.4 219 203503.8 219.36 203503.8 221.0572 22928098 222.54 135669.2 231 271338.4 231.48 339173 233.0469 10921372 234 271338.4 234.26 339173 234.84 135669.2 237.27 203503.8 242.88 474842.3 244.92 339173 250.88 1288857.6 251.28 474842.3 252.96 678346.1 253.2 542676.8 255.24 203503.8 261 339173 261.24 542676.9 261.96 339173 271.2288 6037280 271.752 407007.7 272.16 542676.9 273.08 407007.7 287.16 203503.8 288.96 1628030.6 297.075 1899369 297.36 474842.3 297.6 542676.9 307.08 135669.2 315.0377 22995932 315.84 407007.7 316.14 542676.9 333.0232 9971687 333.48 746180.7 333.96 203503.8 334.2 135669.2 334.56 203503.8 END IONS BEGIN IONS SPECTRUMID=389 NAME=Resolvin E1 (LMFA03140003) SMILES=C(CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\C=C\[C@H](O)CC)(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=349.0000 COLLISION_ENERGY=-21 RTINSECONDS=0.9 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=102 109.0423 2734031.8 109.56 95930.9 109.83 71948.2 110.88 215844.6 111.12 119913.7 112.56 95930.9 112.92 71948.2 114.6 47965.5 115.08 143896.4 119.16 71948.2 123 263810.1 123.36 119913.7 128.9472 1702774.1 129.6 119913.7 132.84 215844.6 133.08 191861.9 134.9333 719482 135.675 143896.4 137.04 119913.7 141.12 47965.5 142.92 71948.2 143.28 143896.4 147 119913.7 149.16 71948.2 150.24 71948.2 150.6 119913.7 150.9257 911343.9 153 119913.7 153.36 143896.4 155.04 191861.9 155.28 143896.4 158.9834 743464.8 160.095 167879.1 161.0394 9425215 162.12 359741 162.72 167879.1 163.2 191861.9 163.44 95930.9 166.8 95930.9 167.04 95930.9 168.84 119913.7 173.04 47965.5 175.26 167879.1 176.9067 575585.6 177.24 143896.4 177.72 47965.5 179.04 1606843.3 179.64 95930.9 180.06 71948.2 180.96 1223119.5 182.28 95930.9 187.04 95930.9 187.56 71948.2 189.36 71948.2 195.0689 8250061 196.26 191861.9 198.9882 455671.9 199.53 71948.2 200.76 47965.5 201.18 119913.7 204.12 47965.5 204.36 47965.5 205.0238 3741306.5 205.8 239827.3 206.28 95930.9 211.2 95930.9 215.16 479654.7 215.4 71948.2 217.01 383723.8 217.44 71948.2 219 191861.9 221.16 47965.5 222.96 71948.2 229.088 1175154 229.56 95930.9 229.92 167879.1 231 167879.1 233.16 47965.5 235.08 47965.5 241.176 287792.8 250.92 119913.7 259.08 119913.7 263.88 47965.5 268.92 263810.1 269.16 191861.9 273.12 335758.3 274.68 95930.9 277.08 71948.2 285.24 95930.9 287.04 191861.9 290.91 599568.4 291.24 95930.9 291.72 71948.2 294.72 71948.2 295.02 47965.5 313.0094 1127188.5 330.9789 3429531 331.56 191861.9 332.04 191861.9 349.0222 11487730 349.92 167879.1 350.28 167879.1 END IONS BEGIN IONS SPECTRUMID=390 NAME=Resolvin D1 (LMFA04030011) SMILES=C(CC/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O5 INCHI=InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=375.0000 COLLISION_ENERGY=-24 RTINSECONDS=2 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=109 68.76 154512.5 96.912 339927.6 104.88 123610 105.72 154512.5 106.92 185415 107.16 123610 108.96 247220.1 111 370830.1 112.92 92707.5 114.84 494440.2 115.368 185415 116.96 772562.8 119.0032 5778769 119.9908 648952.7 120.924 8807215 121.68 679855.2 121.92 278122.6 123 185415.1 124.92 123610 126.84 216317.6 129.12 123610 130.8 185415 133.175 2348590.8 134.9744 10692268 135.9943 185415 136.9694 1236100.4 137.4 154512.5 138.96 154512.5 140.9745 3059348.5 141.576 247220.1 142.01 309025.1 142.9286 772562.8 144.6 154512.5 144.9075 432635.2 145.44 247220.1 146.88 61805 147.48 92707.5 149.16 61805 151.56 92707.5 152.88 92707.5 153.18 61805 155.16 92707.5 158.94 494440.2 159.24 216317.6 159.6 92707.5 161.16 185415 162.92 679855.2 163.8 61805 164.16 123610 167.04 92707.5 168.12 92707.5 168.84 92707.5 171 957977.8 171.3764 2935738.5 171.96 61805 172.92 61805 173.4 61805 173.64 154512.5 174.912 309025.1 175.44 309025.1 176.96 123610 177.48 123610 185.16 309025.1 186.36 154512.5 186.96 123610 189 648952.7 189.24 278122.6 189.48 278122.6 190.32 123610 197.03 1637833 197.4 309025.1 197.6743 185415 198.84 92707.5 199.2 92707.5 202.92 185415 203.28 92707.5 203.64 61805 213.12 216317.6 214.08 123610 215.0826 26761572 216.12 401732.6 216.54 370830.1 217.08 278122.6 217.56 309025.1 221.04 92707.5 223.2 185415 227.04 61805 230.88 185415 233.0499 7045772 233.856 247220.1 234.48 216317.6 234.72 92707.5 240.96 123610 243.36 61805 259.44 185415 276.84 92707.5 287.16 61805 288.12 123610 295.04 1112490.4 312.84 185415 313.2 216317.6 314.88 185415 315.18 154512.5 331.05 494440.2 331.32 154512.5 356.76 525342.6 356.97 185415 374.9027 3924618.8 375.38 154512.5 END IONS BEGIN IONS SPECTRUMID=391 NAME=7,17-DiHDPA (LMFA04030019) SMILES=C(CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-12,16-17,20-21,23-24H,2,4,9,13-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,16-11+,17-12+/t20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=361.0000 COLLISION_ENERGY=-21 RTINSECONDS=3.1 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=76 96.72 453498.7 97.14 226749.4 99.12 340124 111.12 453498.7 120.72 340124 120.96 680248.1 124.92 1700620.1 125.21 1360496.1 125.88 226749.4 129 340124 132.72 226749.4 133.14 453498.7 133.44 453498.7 135.12 453498.7 138.96 453498.7 140.04 340124 142.68 2154118.8 142.9418 9183349 143.52 680248.1 144 1360496.1 144.72 226749.4 144.96 340124 146.9346 3854739 149.04 1020372.1 151.08 566873.4 157.08 1360496.1 157.32 340124 160.92 453498.7 165 453498.7 175.56 1020372.1 188.88 566873.4 189.165 566873.4 198.6 453498.7 199.1413 22108062 199.8 1133746.8 200.4 226749.4 201.0889 22334812 201.6 2494243 201.8087 2494243 202.56 566873.4 202.92 906997.4 205.2 906997.4 211.32 1247121.5 217.56 226749.4 219 680248.1 219.48 340124 226.68 340124 227.04 1700620.1 227.292 1020372.1 228.84 340124 229.08 1020372.1 229.56 453498.7 231.12 566873.4 237.12 340124 244.68 680248.1 245.1 7142605 248.9733 1020372.1 255.0343 680248.1 263.0335 11790966 263.52 1020372.1 263.88 340124 273 566873.4 273.96 793622.8 274.68 906997.4 280.68 453498.7 281.1413 36279896 282.36 340124 282.84 566873.4 291 793622.8 291.96 566873.4 299.28 1020372.1 307.2 566873.4 325.0571 9183349 343.0071 27550046 343.8 1473870.8 361.0074 15872455 END IONS BEGIN IONS SPECTRUMID=392 NAME=Protectin DX (LMFA04040003) SMILES=C(CC/C=C\C/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+/t20-,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=359.0000 COLLISION_ENERGY=-21 RTINSECONDS=2.78 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=68 92.82 38333332 93.36 5000000 108.72 3333333.3 110.64 8333333 111.36 5000000 118.8 8333333.5 122.98 35000000 123.36 8333333.5 132.96 3333333.3 134.94 13333333 135.7705 60000000 136.956 58333336 137.52 6666666.5 147.12 5000000 151.08 6666666.5 152.9809 231666672 153.5815 23333334 153.98 16666667 158.64 5000000 160.56 6666666.5 160.98 21666668 162.96 40000000 163.32 6666666.5 171.36 6666666.5 175.08 8333333.5 177.36 11666667 180.96 13333333 182.88 6666666.5 187.4 6666666.5 188.2154 65000000 188.964 15000000 196.92 11666667 198.96 18333334 201.16 28333334 202.8 6666666.5 203.04 11666667 206.04 21666666 206.4 6666666.5 217.08 100000000 217.4057 25000000 218.892 21666666 219.24 8333333 223.05 16666666 224.88 5000000 226.92 18333334 228 8333333.5 232.92 11666667 242.91 25000000 243.288 16666667 244.965 10000000 245.36 6666666.5 246.96 18333332 252.96 10000000 253.32 3333333.3 260.8886 58333332 271.2 6666666.5 272.112 33333332 279 10000000 297.048 105000000 304.92 5000000 313.32 5000000 314.88 30000000 322.8 3333333.3 323.16 16666667 340.9657 58333336 341.88 13333333 359.0333 470000000 360 6666666.5 END IONS BEGIN IONS SPECTRUMID=393 NAME=15S-HETE (LMFA03060001) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 ADDUCT=[M-H]- PEPMASS=319.0000 COLLISION_ENERGY=-19 RTINSECONDS=3.91 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=50 112.9886 4066057.5 113.28 369641.6 113.76 369641.6 114.84 369641.6 117 554462.4 148.8 739283.2 149.16 369641.6 162.84 924104 163.24 739283.2 165.24 924104 166.92 739283.2 169.2 554462.4 175.1106 31973998 175.8 2772312 176.24 1848208 177.04 1293745.5 177.24 1293745.5 180.96 739283.2 183.048 2217849.5 185.04 554462.4 198.6 554462.4 201.48 739283.2 203.2231 5544624 203.88 739283.2 205.08 2033028.8 205.56 369641.6 205.92 369641.6 211.2 1848208 217.08 369641.6 219.091 17927618 219.96 369641.6 220.44 554462.4 221.08 1478566.4 221.28 1478566.4 222.96 924104 257.1111 72080112 257.76 5359803 258.12 2587491 258.6825 2957132.8 273 369641.6 275.16 8316935.5 282.96 739283.2 301.0638 55815880 302.0592 3511595 302.4343 554462.4 317.088 2587491.3 318.9942 112740688 319.56 6468728 319.9527 2033028.8 320.76 924104 END IONS BEGIN IONS SPECTRUMID=396 NAME=DHA (LMFA01030185) SMILES=C(=C/C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)/CCC(=O)O FORMULA=C22H32O2 INCHI=InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- ADDUCT=[M-H]- PEPMASS=327.0000 COLLISION_ENERGY=-19 RTINSECONDS=4.88 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=32 107.016 2982643.3 107.52 1118491.3 117.36 1491321.6 126.72 1118491.3 147.12 1491321.6 160.92 1118491.3 162.96 2236982.5 163.335 2609813 177.22 2982643.5 189.12 2236982.5 191.04 23115486 191.76 2236982.5 205.2 1864152.1 229.049 53314752 229.8 1864152.1 239.16 2609813 241.44 1491321.6 249.18 4101134.5 255.1569 4473965 265.08 1118491.3 267.24 1864152.1 283.0779 369847776 284.06 6338118 284.66 1864152.1 284.88 1864152.1 285.81 1118491.3 299.1382 10812082 299.4 10812082 309.12 4846795.5 326.9969 328463584 327.5947 29080774 328.92 2236982.5 END IONS BEGIN IONS SPECTRUMID=397 NAME=2,3-Dinor-8-iso-PGF2alpha (LMFA03110010) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CC(=O)O FORMULA=C18H30O5 INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=325.0000 COLLISION_ENERGY=-19 RTINSECONDS=0.77 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=58 106.8 24752.8 108.72 18564.6 110.88 204210.7 112.8 43317.4 114.72 30941 119.0509 198022.5 119.52 43317.4 120.72 18564.6 121.68 18564.6 123.24 30941 134.88 18564.6 136.9973 946795.3 138 55693.8 139.06 167081.5 144.864 136140.5 148.92 37129.2 150.93 24752.8 151.2 37129.2 152.88 30941 161.64 18564.6 162.96 55693.8 163.2 43317.4 164.76 30941 165.12 80446.6 165.36 61882 169.32 37129.2 176.928 37129.2 178.92 24752.8 179.16 30941 182.88 24752.8 206.76 24752.8 207.24 24752.8 209.16 24752.8 213 18564.6 218.64 49505.6 219.02 278469.2 219.48 74258.5 219.72 37129.2 220.8 30941 222.12 18564.6 224.88 24752.8 237.0588 1293334.6 243.12 105199.5 244.2 18564.6 244.92 18564.6 245.52 18564.6 253.08 18564.6 256.92 18564.6 261 18564.6 262.98 111387.7 264.84 24752.8 281.28 105199.5 306.9415 99011.3 324.9953 5544631 325.5333 259904.6 325.8 92823.1 326.1347 55693.8 327.12 18564.6 END IONS BEGIN IONS SPECTRUMID=398 NAME=Maresin 1 (LMFA04050001) SMILES=C(CC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)/b4-3-,8-7+,10-6-,13-9-,16-11-,17-12+/t20-,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=359.0000 COLLISION_ENERGY=-22 RTINSECONDS=2.75 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=73 80.76 3317369.3 104.76 3317369.3 108.72 8293423.5 108.96 6634738.5 111 4976054 111.84 8293423.5 112.8 9952108 118.8 3317369.3 119.88 4976054 121.08 11610793 123.0537 102838448 123.96 8293423.5 133.08 3317369.3 135 21562900 135.96 3317369.3 136.56 4976054 136.936 16586847 139.56 6634738.5 142.08 6634738.5 147.12 9952108 149.07 29856324 150.96 21562900 154.8 6634738.5 159 23221584 160.14 9952108 160.68 3317369.3 161.04 28197640 161.28 8293423.5 162.84 6634738.5 164.88 4976054 165.12 4976054 175.08 3317369.3 177.0078 245485328 177.84 9952108 179.1514 49760540 181.08 3317369.3 183 9952108 185.04 6634738.5 187.18 24880270 187.68 6634738.5 189.12 8293423.5 199.32 4976054 201 58053964 201.6 4976054 203.04 8293423 204.72 13269477 205.2 6634738.5 206.89 39808432 208.92 4976054 220.92 14928162 225.12 6634738.5 227.97 36491064 228.24 11610792 231.36 3317369.3 231.9943 24880270 243.0436 58053964 243.6 4976054 246.12 4976054 248.88 6634738.5 250.08 99521080 250.56 9952108 250.86 3317369.3 261.6 4976054 269.04 11610793 278.88 24880270 279.24 9952108 280.08 3317369.3 297.1096 169185840 315.06 9952108 323.04 13269477 341.0166 92886344 358.9874 426281952 360 4976054 END IONS BEGIN IONS SPECTRUMID=399 NAME=Resolvin D2 (LMFA04030001) SMILES=C(CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O5 INCHI=InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1 ADDUCT=[M-H]- PEPMASS=375.0000 COLLISION_ENERGY=-28 RTINSECONDS=1.75 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=117 58.32 102456.9 68.52 153685.4 68.76 102456.9 105 204913.8 106.44 358599.3 106.8 204913.8 107.22 153685.4 108.816 922112.3 110.88 204913.8 112.65 153685.4 113.28 102456.9 114.84 204913.8 119.0653 1434396.9 119.4 204913.8 119.9143 153685.4 120.96 1331940 121.44 102456.9 123 307370.8 123.96 153685.4 126.72 153685.4 129 204913.8 129.96 102456.9 130.92 153685.4 131.16 102456.9 131.88 256142.3 132.72 461056.2 133.02 1127026.1 133.68 358599.2 134.88 1024569.3 135.12 1690539.3 136.99 665970 138.96 204913.8 141.12 1383168.5 142.92 1024569.3 143.11 1024569.3 144.6 204913.8 145.08 1024569.3 146.52 256142.3 146.99 1383168.5 147.48 204913.8 149.0914 1229483.1 153.12 204913.8 155.04 153685.4 156.96 1024569.3 159.1378 1588082.3 159.93 153685.4 161.04 1024569.3 162.12 153685.4 163.2267 461056.2 163.92 153685.4 165.24 204913.8 166.95 256142.3 169.32 204913.8 170.76 204913.8 171 614741.6 172.92 358599.2 173.4 204913.8 174.9444 26331428 175.68 1434396.8 176.1133 1741767.8 176.9782 563513.1 177.48 256142.3 178.65 153685.4 179.04 256142.3 179.64 102456.9 183.0343 256142.3 183.48 307370.8 185.04 307370.8 186.96 461056.2 187.2 256142.3 187.56 461056.2 188.934 1383168.5 189.84 256142.3 194.4 102456.9 195.48 153685.4 196.98 1229483 197.88 461056.2 199.08 1741767.6 199.62 153685.4 200.22 102456.9 200.64 204913.8 201.96 153685.4 203.1648 4149505.3 203.76 204913.8 205.36 204913.8 206.88 512284.6 212.94 204913.8 213.24 102456.9 215.0472 8708839 215.62 1844224.6 216.84 153685.4 217.2 563513.1 223.08 102456.9 225 204913.8 228.96 204913.8 231 204913.8 233.04 1690539.3 235.56 153685.4 241.2 717198.4 241.44 870883.8 242.76 409827.7 244.44 153685.4 249 256142.3 258.84 358599.3 276.84 461056.2 285.12 153685.4 288.24 153685.4 295.08 1434397 295.56 153685.4 296.16 256142.3 313.2 358599.2 316.92 153685.4 330.84 102456.9 338.9 717198.5 342.6 256142.3 357.04 204913.8 374.88 1895453.1 END IONS BEGIN IONS SPECTRUMID=400 NAME=Resolvin D3 (LMFA04030012) SMILES=C(CC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O5 INCHI=InChI=1S/C22H32O5/c1-2-3-7-12-19(23)14-10-6-11-15-20(24)13-8-4-5-9-16-21(25)17-18-22(26)27/h3-11,13-14,16,19-21,23-25H,2,12,15,17-18H2,1H3,(H,26,27)/b5-4+,7-3-,11-6-,13-8+,14-10+,16-9-/t19-,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=375.0000 COLLISION_ENERGY=-23 RTINSECONDS=1.55 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=103 94.68 192718.1 96.8743 626333.8 106.92 144538.6 107.88 96359 109.005 289077.2 111.0667 529974.8 113.28 144538.6 114.9686 3083489.5 115.56 337256.7 119.01 289077.2 119.52 144538.6 119.88 144538.6 120.84 1589924.3 121.176 385436.2 121.68 144538.6 122.88 2216258 126.24 96359 129 240897.6 129.48 240897.6 132.99 144538.6 134.04 96359 137.08 6841492.5 137.9175 626333.8 138.24 240897.6 138.9 385436.2 139.2 529974.8 139.92 192718.1 141 385436.2 142.92 144538.6 143.28 240897.6 144.72 240897.6 145.2 192718.1 146.16 144538.6 146.9764 34978336 148.0133 674513.3 148.44 529974.8 149 481795.3 150.24 144538.6 151.92 144538.6 153.12 144538.6 153.36 192718.1 154.14 96359 159.108 1589924.3 160.92 770872.4 161.52 240897.6 162.9171 626333.8 163.2 289077.2 164.88 1493565.3 165.08 2071719.6 165.36 144538.6 165.75 144538.6 167.04 819051.9 167.28 192718.1 169.32 192718.1 171.12 240897.6 172.9776 1734462.9 173.52 240897.6 174.72 337256.7 175.8 96359 177 481795.3 181.0371 819051.9 181.44 192718.1 186.96 240897.6 187.17 385436.2 189 337256.7 189.48 192718.1 190.8 674513.4 191.16 2553514.8 191.52 337256.7 197.04 96359 198.6 96359 198.84 96359 199.1616 1493565.3 201.12 337256.7 201.48 144538.6 215.112 4577055 215.76 385436.2 217.08 192718.1 217.32 289077.2 217.64 192718.1 222.96 337256.7 224.88 96359 225.24 192718.1 227.4 96359 239.04 626333.8 239.28 192718.1 239.88 144538.6 242.94 240897.6 244.08 96359 257.28 192718.1 259.2 289077.2 277.08 240897.6 277.44 337256.7 286.8 96359 295.045 1830821.9 295.608 433615.8 312.96 770872.4 313.32 337256.7 315.18 144538.6 338.96 578154.3 357.1355 2987130.5 357.84 289077.2 374.9927 23126172 END IONS BEGIN IONS SPECTRUMID=401 NAME=Resolvin D5 (LMFA04030003) SMILES=C(CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-13,16-17,20-21,23-24H,2,4,14-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,13-9-,16-11+,17-12+/t20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=359.0000 COLLISION_ENERGY=-20 RTINSECONDS=3 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=83 82.56 2062535 105.84 3093802.5 106.68 3093802.5 106.995 16500280 109.2 2062535 110.88 7218872.5 114.48 3093802.5 119.04 42281968 123.96 3093802.5 128.82 6187605 129.36 3093802.5 130.89 3093802.5 131.28 3093802.5 132.87 5156337.5 135.015 18562816 137.04 14437745 140.9829 43313236 143.13 5156337.5 144.84 25781688 146.88 6187605 148.8 13406478 154.92 3093802.5 156.36 2062535 157.08 2062535 157.44 3093802.5 159.024 24750420 160.08 8250140 160.68 2062535 161.16 6187605 162.72 5156337.5 162.96 12375210 163.92 2062535 169.8 2062535 171.09 6187605 171.36 3093802.5 172.92 6187605 173.1943 20625350 175.92 2062535 177.72 5156337.5 182.88 6187605 183.24 10312675 185.28 4125070 186.96 4125070 187.44 3093802.5 190.68 2062535 191.04 3093802.5 191.28 3093802.5 199.0758 630104448 199.7463 79407600 200.1415 9281408 200.4 17531548 201.48 19594082 203.04 3093802.5 208.8 4125070 216.96 41250700 217.56 8250140 219.12 7218872.5 219.96 3093802.5 225.1584 95907880 225.84 7218872.5 227 114470696 227.7 4125070 228.12 6187605 239.16 3093802.5 242.88 27844224 243.36 9281408 244.92 12375210 245.25 3093802.5 246 6187605 246.6 4125070 260.892 10312676 272.52 3093802.5 279.0413 390850400 279.72 40219432 280.08 10312675 297.096 89720272 297.92 4125070 315.1543 6187605 315.6 4125070 322.98 9281408 340.968 50532108 341.76 6187605 358.92 107251824 END IONS BEGIN IONS SPECTRUMID=402 NAME=Neuroprotectin D1 (LMFA04040001) SMILES=C(CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=359.0000 COLLISION_ENERGY=-17 RTINSECONDS=3 CHARGE=-1 SOURCE_INSTRUMENT=SCIEX QTRAP 6500 LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Ed Dennis, Oswald Quehenberger, Aaron Armando Num peaks=75 92.92 58333332 93.84 3333333.3 108.84 16666666 109.08 8333333.5 111.36 11666667 118.92 16666667 119.64 3333333.3 122.8543 90000000 123.48 10000000 135 13333333 136.0157 63333336 136.56 15000000 136.9286 56666668 137.28 21666666 137.58 5000000 139.08 3333333.3 144.84 10000000 147.6 8333333.5 148.92 15000000 149.28 10000000 153.0364 275000000 153.96 10000000 159 13333333 160.944 13333333 162.72 5000000 163.1733 16666667 169.32 6666666.5 171.24 13333333 173.04 5000000 174.96 6666666.5 177.12 5000000 185.16 5000000 187.11 13333333 187.92 75000000 188.4 13333333 189.12 5000000 191.28 3333333.3 194.88 3333333.3 199.03 26666666 201.1429 46666668 203.28 3333333.3 204.12 5000000 206.04 28333334 217.1733 90000000 217.8 6666666.5 218.88 15000000 219.12 13333333 222.96 6666666.5 225.24 11666667 226.92 18333334 227.1943 5000000 227.52 10000000 228.84 10000000 233.76 5000000 234.96 5000000 242.88 53333332 243.33 10000000 245.0314 31666666 246.84 3333333.3 247.32 15000000 253.56 6666666.5 261 11666667 261.24 13333333 271.08 5000000 272.28 3333333.3 279.1067 40000000 288.96 6666666.5 289.68 6666666.5 290.04 15000000 297.176 128333336 298.08 10000000 315.12 15000000 322.9886 26666666 340.9771 105000000 359.04 345000000 END IONS BEGIN IONS SPECTRUMID=404 NAME=TXB2-d4 (LMFA03030010) SMILES=C(O)(=O)CC([2H])([2H])C([2H])([2H])/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC FORMULA=C20H30D4O6 INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=373.2534 COLLISION_ENERGY=12,19,26 RTINSECONDS=1.46 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=34 53.69355011 1624.7242431641 56.27130508 1594.61328125 77.2322998 1409.0364990234 80.25681305 1671.3968505859 83.74798584 1911.3055419922 95.47944641 1841.3028564453 118.7190704 1720.3472900391 119.141037 1636.9935302734 130.9230652 1520.9936523438 139.3849182 1646.2193603516 155.1381683 4104.6611328125 159.9651337 1442.4821777344 171.1329803 2007.2993164063 173.1121674 520231.84375 174.9559784 1769.4694824219 181.1172485 11674.575195312 199.1278534 380527.5 223.1281281 2300.3090820313 239.1591339 2580.5317382813 249.2168732 2391.7939453125 263.519104 1451.6022949219 283.2225647 1491.6739501953 293.2062378 34593.28515625 298.7796631 1687.5881347656 301.2120667 2193.0827636719 304.913147 2238.0187988281 311.2166748 24882.884765625 319.2220154 6424.15234375 329.227356 66486.6640625 337.2325439 9052.1923828125 344.7841492 3291.1909179688 355.241272 7100.27734375 373.2523499 153802.390625 393.6633911 1560.3205566406 END IONS BEGIN IONS SPECTRUMID=405 NAME=15S-HpEPE (LMFA03070013) SMILES=C(/C/C=C\C=C\C(OO)C/C=C\CC)=C/C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,13-3-,17-14+ ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=12,19,26 RTINSECONDS=5.24 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=54 57.03464127 4662.7333984375 59.0139122 11938.176757812 61.13484573 1538.9719238281 64.27132416 1465.4997558594 68.03595734 1630.4554443359 69.03450012 1578.1794433594 83.05026245 1875.6126708984 90.47549438 1349.8614501953 93.07107544 1848.7380371094 95.05023193 3276.5244140625 95.28478241 1362.1455078125 95.60930634 1466.6872558594 97.06601715 4801.0283203125 107.086731 6375.0908203125 107.3182068 1505.2628173828 109.0659332 2727.1306152344 111.0815735 75698.7734375 119.0866089 1674.5389404297 121.1023331 8608.24609375 123.0816879 1839.1590576172 133.102478 3040.9460449219 135.0818787 2470.0314941406 137.0973663 21516.93359375 147.1180725 12141.94140625 149.097229 4319.8842773438 151.1132202 4585.08984375 159.1180267 5414.2412109375 163.1130676 7009.974609375 167.1077881 1441.6917724609 175.1133423 1938.7833251953 175.1494904 11680.7265625 177.1285553 2357.9060058594 183.8978271 1753.0567626953 189.1285095 2086.2834472656 191.1082306 3285.6845703125 193.1235352 2395.833984375 199.1122437 1560.0322265625 201.1285095 10159.559570312 203.1080933 3993.5036621094 203.1446991 2654.99609375 217.1602173 4113.3149414063 219.1392975 31077.58984375 237.1496277 1848.4212646484 243.1759186 2706.6938476563 245.3954773 1425.7730712891 246.1264343 3254.0437011719 250.5341187 1518.8391113281 250.702179 1379.6041259766 271.2068176 30214.25 287.8840027 1515.8348388672 297.1864319 4755.0869140625 299.2017822 2805.7219238281 315.1967163 26502.978515625 333.2075806 8179.6127929688 END IONS BEGIN IONS SPECTRUMID=408 NAME=PGD2-d4 (LMFA03010007) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H28D4O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=355.2428 COLLISION_ENERGY=17,27,37 RTINSECONDS=1.78 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=35 50.6515007 1582.6491699219 54.18723679 1487.6773681641 55.47841644 1662.951171875 59.01394272 5291.30078125 71.2379837 1618.4499511719 72.65621185 1589.6403808594 73.70490265 1473.3316650391 95.58061981 1411.2392578125 114.1908798 1422.9381103516 121.0662842 3284.5483398438 137.0945129 1980.0714111328 160.0863342 2380.7795410156 161.092804 3510.07421875 163.1093292 4404.1713867188 164.1149902 1642.6057128906 191.1380615 2900.1535644531 193.1536255 167531.453125 203.144516 7755.9736328125 218.1664429 3251.0219726563 219.1327515 1937.1685791016 221.1132355 2234.7543945313 235.1277161 1967.9672851563 237.1435242 177542.359375 238.1471863 2144.2807617188 239.1587524 1647.7498779297 245.7012634 1826.2392578125 255.1540985 12056.00390625 275.2319031 231929.234375 276.2349854 3277.0551757813 293.2427063 2110.3642578125 301.2107239 4382.3442382813 319.2217712 212136.40625 320.2247925 2052.4140625 337.2323914 36815.15234375 355.2417603 4655.6899414063 END IONS BEGIN IONS SPECTRUMID=409 NAME=PGE2-d4 (LMFA03010008) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H28D4O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=355.2428 COLLISION_ENERGY=17,27,37 RTINSECONDS=1.66 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=60 53.85890579 1414.7875976563 59.01387024 8496.6943359375 60.02017212 3152.4165039063 61.83579254 1431.1765136719 66.66988373 1503.904296875 67.05209351 2059.1628417969 70.07415771 4026.5710449219 79.70724487 1430.8345947266 80.24861908 1518.3941650391 82.20819855 1596.3988037109 96.05652618 2262.1091308594 104.5109711 1712.8564453125 108.0563202 2053.7868652344 109.0664215 2419.8308105469 109.8198929 1593.9370117188 110.0722733 5112.8295898438 111.0783005 2619.8420410156 113.0973511 20864.234375 136.0878601 4441.2875976563 137.0942383 3502.4985351563 161.0941467 3504.5383300781 162.10112 2768.9892578125 164.11586 2911.2385253906 166.1314392 1544.0863037109 167.1380157 6386.9091796875 175.1434326 1737.7336425781 176.1163788 2871.6142578125 177.1239471 2479.1882324219 178.1305695 5826.5083007813 179.138092 35122.76953125 187.1277008 1728.9090576172 191.138504 2186.6262207031 193.153656 175051.65625 195.1692047 5771.9028320313 204.1151581 3802.8454589844 206.1310883 7783.8666992188 211.1279297 16477.470703125 213.143692 2507.9533691406 218.1655426 2706.9240722656 219.1720886 5734.9438476563 221.1486816 4389.4272460938 223.1273346 3544.7570800781 225.1435699 2487.7646484375 237.1435394 61603.734375 239.1592255 28476.4609375 245.1875763 4152.150390625 257.221283 3054.1369628906 272.2106934 1694.1199951172 273.2164001 1737.1390380859 274.2243652 2111.0576171875 275.2319031 412448.71875 276.2357178 4451.9482421875 293.2424316 7159.3422851563 297.4794617 1594.6031494141 301.2114563 2565.9990234375 319.2218323 326774.625 320.2266846 3362.8637695313 337.2325134 239506.0625 338.2358398 3422.474609375 355.2416382 44350.37890625 END IONS BEGIN IONS SPECTRUMID=660 NAME=(+/-)-5-HEPE (LMFA03070027) SMILES=C(CCCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=9.34 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=20 57.0344 250000 59.0137 1100000 59.0155 31000 71.0137 90000 85.0656 20000 93.0709 77000 107.0869 20000 115.0399 1900000 119.0865 63000 121.1021 170000 129.0556 84000 133.1023 28000 135.1178 38000 147.1178 34000 149.1335 93000 163.1492 38000 201.1649 380000 255.2119 750000 299.2018 330000 317.2124 270000 END IONS BEGIN IONS SPECTRUMID=410 NAME=17S-HpDHA (LMFA04000051) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](OO)C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11-16,19,21,25H,2,4,9-10,17-18,20H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2228 COLLISION_ENERGY=17,27,37 RTINSECONDS=6.23 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=72 52.74790192 1387.8469238281 53.46452713 1682.1732177734 56.27625656 1581.1558837891 56.7673111 1469.6552734375 57.03466415 7570.0986328125 59.01387405 18594.0625 59.0153923 1775.2097167969 60.66972351 1563.2463378906 62.45326996 1696.8609619141 63.06764984 1417.0417480469 67.05536652 3845.9213867188 69.03474426 3145.001953125 70.36675262 1850.333984375 81.07099915 1588.2457275391 83.05042267 4132.0073242188 89.90003967 1351.2104492188 91.05541992 2028.25390625 93.03494263 2443.2211914063 93.07094574 7349.1323242188 94.58734894 1286.6245117188 94.67580414 1335.8696289063 95.05030823 8877.0712890625 97.06609344 5739.380859375 101.8980484 1626.8571777344 105.0711288 2489.4816894531 107.0866013 5106.1489257813 109.0660782 3171.1452636719 111.0816422 78580.8203125 113.0972137 1428.2214355469 115.0554276 1825.6505126953 117.071312 2338.4892578125 119.0502396 1717.4086914063 119.0866928 4708.4194335938 121.1024475 3649.2866210938 122.379982 1585.25 123.081665 4010.6945800781 129.3165436 1395.0855712891 131.0870209 1882.6909179688 133.1025696 7802.470703125 135.0816498 4574.8803710938 137.0972443 23915.58203125 147.1181183 10165.799804688 149.0974426 6696.908203125 151.1131134 5722.7568359375 159.1182404 1882.9295654297 161.0972137 2436.3999023438 163.1130829 14402.762695312 167.1077271 1861.3699951172 171.118866 1859.4880371094 173.1339417 10518.736328125 175.1130524 2408.451171875 177.1289825 2834.9228515625 185.0976562 2331.5693359375 185.1335754 4092.5983886719 189.12883 7971.5166015625 191.1074371 1948.54296875 199.1140442 2077.0046386719 199.1494293 4856.1313476563 201.1650085 20876.884765625 215.1439819 1736.8663330078 227.1443634 5007.1416015625 229.1239777 2177.3361816406 243.175415 2417.4208984375 245.1547852 13404.712890625 281.2279968 2638.7351074219 297.2226562 14410.107421875 323.2029114 2750.2224121094 325.2171631 1583.06640625 332.0576782 1403.0938720703 332.3855286 1515.8460693359 341.2107239 5083.2065429688 359.2217407 4253.6787109375 END IONS BEGIN IONS SPECTRUMID=411 NAME=2,3-Dinor-TXB2 (LMFA03030003) SMILES=C1[C@H](O)[C@H](C/C=C\CC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1O FORMULA=C18H30O6 INCHI=InChI=1S/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+,18?/m0/s1 ADDUCT=[M-H]- PEPMASS=341.1970 COLLISION_ENERGY=17,27,37 RTINSECONDS=1.26 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=63 59.0138855 4992.1098632813 60.19263077 1660.7979736328 61.42484283 1514.0048828125 62.08655167 1767.376953125 66.93846893 1659.4444580078 67.36875153 1762.7231445313 68.35954285 1624.1636962891 69.03466034 73818.75 69.03702545 3892.111328125 71.01390839 474542.90625 71.05031586 5576.5854492188 74.9236145 1588.4046630859 76.28364563 1632.2542724609 82.05413818 1718.6014404297 83.05027771 1672.2602539063 84.02171326 8652.9580078125 85.02962494 10644.6015625 89.0244751 2775.5534667969 90.32275391 1704.2746582031 91.78683472 1717.3092041016 95.05023193 2866.4443359375 97.06594849 235723.9375 99.08171844 5013.5625 105.0712662 1988.4573974609 110.5374985 1753.4259033203 113.0609665 5265.2670898438 113.0976715 2291.1076660156 116.42733 1676.6437988281 119.0349045 3460.1708984375 123.0816498 363142.34375 125.0971909 10286.951171875 127.112915 15536.603515625 135.081604 11944.416015625 137.0973206 75540.2890625 141.0558624 155628.71875 146.9232788 2900.4758300781 149.0610962 1986.6947021484 153.12854 6333.5249023438 155.1078949 282651.375 161.0972443 2836.0476074219 167.0714569 131490.78125 171.1391296 42587.1015625 173.118454 1732.2248535156 179.0562897 2003.8039550781 180.1154938 9340.26953125 183.1393738 2209.0895996094 207.1753845 37527.8984375 217.1603241 10142.228515625 223.1702271 3358.5563964844 225.1861267 134865.625 235.1704865 43390.6953125 243.1750183 3606.0637207031 253.1810913 65813.1796875 261.186554 14073.038085938 273.3815308 1682.8955078125 279.160553 9887.68359375 279.1953125 4217.9116210938 288.29422 1792.2091064453 291.508728 1898.5939941406 297.1712341 12309.954101562 305.1758118 3918.4611816406 341.1074829 6121.3305664063 341.1957092 108564.4765625 END IONS BEGIN IONS SPECTRUMID=413 NAME=PGD2 (LMFA03010004) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=17,27,37 RTINSECONDS=1.78 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=56 56.03634644 14248.188476562 56.60443497 13418.501953125 59.01387024 166744.0625 67.05541992 19308.525390625 81.07100677 35400.65234375 83.05028534 23752.328125 92.38290405 15349.130859375 95.05036926 73105.40625 101.0611191 18025.8828125 101.1008224 16377.693359375 106.042511 23878.20703125 107.0504456 56801.50390625 109.065979 57518.84765625 119.0867538 25268.509765625 121.0660706 155728.609375 123.0818481 25042.072265625 131.0500031 15339.291015625 135.0815277 99881.515625 140.0183716 14181.514648438 145.0665436 19571.033203125 158.0739288 143326.265625 159.0821228 31505.71484375 160.0894775 98383.6796875 161.0975342 100169.8125 171.1180115 32361.08984375 171.4828644 17484.21484375 173.0973969 45828.27734375 174.1053162 22075.001953125 175.1130371 54694.00390625 175.1505737 15163.174804688 187.112793 69012.7578125 189.1286011 5068509.5 191.144577 28243.380859375 203.1443939 280252.03125 205.1614227 17141.689453125 207.1032562 33926.7734375 215.1078644 70989.0859375 215.1438751 28479.4453125 217.0873566 23698.357421875 217.1599884 137102.75 229.1596527 18059.248046875 231.1030121 87812.40625 233.1184692 3882855 235.1343384 31818.361328125 243.1756287 60908.32421875 251.128891 291514.5 269.190918 33438.703125 271.2069092 6919007 272.2103577 40861.28515625 289.2176514 86424.9296875 297.18573 105306.140625 304.7369995 15097.673828125 315.1967773 4661749.5 316.2008972 19235.40234375 333.2076416 896251.8125 351.2168884 130412.125 END IONS BEGIN IONS SPECTRUMID=415 NAME=PGE2 (LMFA03010003) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=17,27,37 RTINSECONDS=1.67 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=78 57.03460693 29424.220703125 59.0139122 162800.140625 60.24819565 20745.025390625 60.9368515 20148.798828125 65.03968811 51988.22265625 67.05532074 168367.75 75.25443268 18251.181640625 81.03475952 27115.765625 83.05010223 23001.109375 85.02953339 26531.533203125 87.3635788 18651.484375 95.05027008 101505.0625 106.042305 27975.28515625 107.0503845 45880.453125 109.0659256 224161.515625 113.0972672 300472.28125 119.0506897 26394.755859375 121.0658951 85250.6015625 122.8132935 19458.828125 123.0814972 38734.06640625 131.6448059 18790.92578125 135.0817719 156606.765625 136.6573639 21806.421875 137.0969543 51016.89453125 141.3385468 18752.00390625 150.009201 21163.625 154.6410065 19752.791015625 158.073349 23316.017578125 159.0815887 87548.90625 161.0973969 65501.69921875 163.1129608 158549.71875 163.1493988 18635.064453125 166.9066315 18293.2421875 171.1178589 24917.5078125 172.0891724 61050.15234375 173.0972443 95772.4765625 174.1050873 162396.1875 175.1035309 38204.62890625 175.1128235 613747.4375 183.1030884 27771.767578125 185.1189423 19849.642578125 186.1053772 23383.28515625 187.1127167 87594.765625 188.1206818 58307.59375 189.1285553 3254771 190.1348114 19435.533203125 191.1442566 120355.78125 203.144104 25768.671875 204.1155548 78725.796875 206.1311798 169000.703125 207.1029816 293540.8125 207.1392059 26502.693359375 209.1183167 51810.23046875 215.144165 23191.01171875 217.1232758 44072.16015625 217.1599274 223988.15625 219.1024933 76737.4453125 221.1183777 44106.17578125 229.1597595 41924.99609375 231.1022491 39486.73046875 233.1184845 1095795.875 235.1340637 488904.125 235.1689453 19462.44921875 239.1659698 20532.25 242.5381622 19404.498046875 243.1755524 52150.875 253.1962585 66569.40625 255.1752777 21922.76171875 269.1899109 44112 271.2068481 8158215.5 272.2098694 41595.44921875 280.4681702 19624.57421875 289.2174988 175159.703125 297.1858521 80070.1484375 315.1966858 5997266 316.1990967 35024.37890625 333.2073975 4801246 351.2167358 632762.6875 END IONS BEGIN IONS SPECTRUMID=661 NAME=5-F2c-IsoP (LMFA03110035) SMILES=C(CCC[C@H](O)/C=C/[C@H]1[C@@H](O)C[C@@H](O)[C@H]1C/C=C\CCCCC)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16-,17+,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=352.2334 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=5.75 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=18 59.0138 160000 71.0138 44000 115.04 460000 153.1284 24000 175.1492 21000 193.1598 61000 201.1649 41000 219.1754 78000 247.2066 78000 255.2119 31000 263.2016 41000 273.2223 64000 291.1966 77000 299.2018 29000 309.2071 130000 317.2121 80000 335.2228 130000 353.2333 1200000 END IONS BEGIN IONS SPECTRUMID=416 NAME=PGE3 (LMFA03010135) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=349.2021 COLLISION_ENERGY=17,27,37 RTINSECONDS=1.49 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=68 50.2383728 1575.2750244141 59.0138855 6927.7065429688 65.03978729 2207.35546875 67.0553894 11132.731445312 68.06446075 1515.9945068359 84.27670288 1531.5216064453 95.05030823 5149.0874023438 106.042305 2029.8033447266 107.0502853 3153.0002441406 107.0860825 1535.8912353516 109.0659332 15401.2578125 111.0816422 5428.5014648438 118.6841354 1515.2740478516 121.0658188 4849.22265625 123.0815659 2798.3188476563 124.6384888 1524.5667724609 133.0656128 1853.55859375 135.0814972 8411.1904296875 137.0974731 2501.2255859375 158.0740204 1668.1586914063 159.0814819 3229.6242675781 161.0974884 11922.760742188 161.1337433 4880.7568359375 163.1130676 3555.7543945313 171.1181793 3651.1437988281 172.0892792 2510.4548339844 173.09729 4577.0048828125 174.1047516 4962.490234375 175.1129761 15881.578125 178.8336487 1519.029296875 185.0971222 3961.9782714844 185.1183777 2886.4045410156 186.1047363 4191.2060546875 187.1127777 8697.9697265625 188.1199188 1634.2054443359 189.1286011 159503.953125 197.0976257 1855.4697265625 197.4720306 1840.4722900391 199.113327 1993.5178222656 200.1207886 1500.4715576172 201.1284943 4286.9970703125 202.1000214 14818.322265625 202.472168 1590.5812988281 204.1152496 4124.796875 207.1027679 5991.3208007813 209.1179047 10474.053710938 214.1365814 3238.0913085938 215.1439362 12290.786132812 217.1233673 5283.5693359375 219.103363 2227.9138183594 221.1184082 13157.104492188 223.1342316 21438.6015625 227.1439209 1911.7137451172 231.1024628 1809.1147460938 233.118454 49967.3203125 233.1548462 4498.9946289063 235.1342316 11072.977539062 241.1593628 3172.2861328125 251.1811523 1732.4630126953 262.1212158 35492.10546875 267.1756592 3119.8942871094 269.1912231 377875.3125 274.1220398 2880.0612792969 287.2025146 10545.274414062 313.1811829 161988.203125 331.191864 119325.75 331.2183838 1873.9246826172 349.2012329 31057.55859375 END IONS BEGIN IONS SPECTRUMID=417 NAME=TXB2 (LMFA03030002) SMILES=C(O)(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC FORMULA=C20H34O6 INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 ADDUCT=[M-H]- PEPMASS=369.2283 COLLISION_ENERGY=17,27,37 RTINSECONDS=1.45 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=48 50.91171265 2196.2878417969 53.26974106 2324.0646972656 57.03460312 7107.5908203125 58.37351608 2314.1782226563 58.40102768 2374.3635253906 59.01390076 4734.1069335938 69.0346756 14671.8671875 83.050354 3874.0603027344 97.0659256 3141.6042480469 100.4698105 2279.8298339844 109.0659866 2793.2534179688 113.0974579 3906.4140625 125.0609818 4739.181640625 125.0972137 50054.43359375 141.0923004 9993.3759765625 149.0973511 4934.2001953125 151.0768585 7682.1586914063 151.1129608 39736.0390625 159.0816803 5828.5561523438 163.1129761 8565.845703125 167.1076202 16216.118164062 169.0870209 1709165.5 170.0906372 3424.9030761719 174.1876526 2573.2385253906 177.0921783 72183.4453125 178.2289886 2559.4033203125 180.1157227 4163.3828125 189.1289215 4141.1318359375 191.1076508 18137.470703125 195.1026611 1009428.8125 207.103302 3117.3583984375 209.1182251 6073.5356445313 209.1550446 4294.1059570313 210.0448151 2434.7287597656 219.102829 7110.6967773438 235.1343689 7857.7260742188 236.2595978 2515.0778808594 245.1915283 10321.836914062 263.2025146 4426.384765625 279.1963806 12475.649414062 289.1810303 107855.921875 307.1916504 50457.05859375 315.1971436 13462.213867188 325.202179 80124.140625 333.2076416 18678.5234375 351.2165833 6483.3129882813 369.2272034 98472.296875 382.912384 2145.6398925781 END IONS BEGIN IONS SPECTRUMID=418 NAME=TXB3 (LMFA03030006) SMILES=C([C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)C/C=C\CC)/C=C\CCCC(=O)O FORMULA=C20H32O6 INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 ADDUCT=[M-H]- PEPMASS=367.2126 COLLISION_ENERGY=17,27,37 RTINSECONDS=1.32 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=31 55.58562851 1612.1434326172 59.01394653 3741.4140625 69.03465271 3973.6311035156 74.01387787 1621.6872558594 87.67214203 1575.2895507813 89.75809479 1559.5031738281 123.3305817 1585.5894775391 125.0972595 18839.6328125 131.7376862 1767.7751464844 141.0922241 2092.0483398438 150.7758636 1478.0721435547 151.0765686 3974.5676269531 151.1128387 13451.0625 159.0822449 1902.0974121094 163.1128082 2702.9807128906 167.1078796 4559.4462890625 169.0870819 573848.875 169.3728943 1648.2247314453 177.0921326 19469.13671875 191.1078339 9529.642578125 195.1027222 304112.375 219.1042633 1954.8311767578 236.1055756 4490.38671875 244.1411743 1788.2181396484 261.1868286 1924.2177734375 281.7858887 1590.9094238281 287.1658936 10714.69921875 305.1761169 8079.55859375 323.1866455 20849.234375 331.1911316 3013.9099121094 367.2114868 33276.46875 END IONS BEGIN IONS SPECTRUMID=419 NAME=(+/-)-5-HEPE (LMFA03070027) SMILES=C(CCCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=20,30,40 RTINSECONDS=5.64 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=57 52.41162872 1565.0036621094 53.12865448 1705.3166503906 56.93852234 1667.4012451172 57.03462982 28309.94921875 59.01390076 208565.578125 59.83255386 1767.4249267578 67.05540466 4875.7211914063 68.51586151 1636.3024902344 69.03476715 3666.8249511719 71.01391602 21213.97265625 71.05021667 2948.6628417969 76.25081635 1674.7728271484 83.05033875 2674.2751464844 85.06604004 6297.724609375 90.4210434 1444.5622558594 92.34295654 1604.9948730469 93.07106781 33115.12109375 95.08670044 3709.5085449219 105.0708771 2697.7761230469 107.086731 8327.306640625 109.0659714 2453.41015625 109.1024704 2654.9228515625 111.0452652 2513.1862792969 112.9859695 7719.587890625 115.0401917 503143 117.0713348 2250.5439453125 119.0868835 6095.220703125 121.1024323 47243.01953125 122.535347 1747.2302246094 129.0558167 20940.791015625 129.5898438 1535.5559082031 133.1022797 9230.744140625 135.118103 11645.762695312 141.0558624 4452.048828125 147.1182251 10301.517578125 149.1337585 15132.830078125 161.1339417 4573.8999023438 163.149353 9153.611328125 165.175293 1461.7344970703 167.0715179 2178.0129394531 173.1334381 2664.525390625 175.149231 7617.6606445313 187.1499786 2887.4255371094 201.1651306 100345.71875 203.181015 4255.4291992188 215.4819946 1595.8431396484 221.1552277 3343.5673828125 227.1811371 3302.9978027344 243.1753693 1859.9489746094 245.19133 5204.9287109375 255.2120972 222087.890625 257.1912231 2719.6376953125 269.1907959 3294.3879394531 273.223114 3336.9243164063 299.2019043 155886.609375 300.2068787 2014.5517578125 317.212616 149911.53125 END IONS BEGIN IONS SPECTRUMID=420 NAME=LTD4-d5 (LMFA03020089) SMILES=C(=O)(NCC(O)=O)[C@@H](N)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCC([2H])([2H])C([2H])([2H])[2H] FORMULA=C25H35D5N2O6S INCHI=InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=500.2848 COLLISION_ENERGY=20,30,40 RTINSECONDS=2.13 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=29 52.89079285 1628.8155517578 58.02987671 9592.5947265625 59.01383591 2471.7846679688 61.56335449 1590.6199951172 62.61655045 1648.5272216797 65.95951843 1860.8387451172 74.02481842 17069.21484375 89.51230621 1942.9808349609 99.05644226 24520.955078125 111.5243683 1592.3894042969 115.0401535 10991.698242188 143.0463257 146069.109375 148.4260101 1428.6849365234 160.0083008 1687.5812988281 160.0201263 6181.4311523438 164.024765 1723.4111328125 168.180954 3654.390625 177.0340576 181374.4375 240.1846313 9095.236328125 260.2431335 3679.4921875 294.2315674 10400.979492188 322.2436829 6200.8735351563 324.2624207 1624.3354492188 338.2210693 15290.454101562 356.2294312 7463.4721679688 384.2358398 7900.25390625 455.3612061 1616.3497314453 482.2741089 34251.2734375 500.2843628 63374.43359375 END IONS BEGIN IONS SPECTRUMID=423 NAME=11-trans-LTE4 (LMFA03020022) SMILES=C(/C/C=C\CCCCC)=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(O)=O FORMULA=C23H37NO5S INCHI=InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9+,12-11+,16-13+/t19-,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=438.2320 COLLISION_ENERGY=20,30,40 RTINSECONDS=2.62 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=47 59.0138855 15055.85546875 60.61712265 1561.0336914063 67.09832764 1719.8507080078 70.54476929 1439.7353515625 71.01386261 3275.3359375 86.02480316 5579.859375 87.99875641 1634.8819580078 89.00670624 5520.892578125 96.48814392 1552.0407714844 99.92591095 2979.9157714844 100.9334869 3726.5568847656 101.0562057 1797.6422119141 111.027504 3119.4328613281 113.0429764 15292.797851562 115.040123 99239.9921875 120.0126648 15144.6328125 124.0352325 18978.330078125 129.0377655 6016.4145507813 130.6467285 1609.892578125 144.9241638 1966.5397949219 160.019989 26768.0625 161.0278625 6685.947265625 163.1493073 15427.13671875 173.027832 4032.0749511719 193.9779663 1424.8381347656 196.2487183 1533.1303710938 199.7639465 1496.1044921875 203.1802826 3732.9096679688 235.1526794 171692.140625 255.2115784 21376.068359375 273.223175 2920.0322265625 279.178772 4770.1171875 289.1996765 99069.15625 291.1788635 2180.4357910156 299.1834412 1587.6098632813 299.2019043 7104.681640625 307.2099915 6904.8627929688 317.2123718 29172.443359375 322.1848145 35981.51171875 333.1895752 151476.703125 351.1986694 129552.625 393.0986023 3164.2685546875 419.0141907 1551.9167480469 420.2207336 49687.68359375 438.2312622 56119.796875 461.028595 1665.7183837891 465.6427307 1470.4499511719 END IONS BEGIN IONS SPECTRUMID=424 NAME=14,15-LTD4 (LMFA03020032) SMILES=C(CCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCCC)(=O)O FORMULA=C25H40N2O6S INCHI=InChI=1S/C25H40N2O6S/c1-2-3-12-15-21(28)22(34-19-20(26)25(33)27-18-24(31)32)16-13-10-8-6-4-5-7-9-11-14-17-23(29)30/h4,6-10,13,16,20-22,28H,2-3,5,11-12,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b6-4-,9-7-,10-8+,16-13+/t20-,21-,22+/m0/s1 ADDUCT=[M-H]- PEPMASS=495.2534 COLLISION_ENERGY=20,30,40 RTINSECONDS=1.66 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=49 53.28894424 1870.3117675781 57.01120377 2186.6994628906 58.02987671 55154.01171875 58.03171158 4000.0971679688 58.75005722 2039.6669921875 59.01388931 2351.2641601563 61.52634811 1785.7615966797 74.02481079 83357.1328125 75.42160797 2223.2700195313 77.39945221 2087.1801757813 90.00201416 2936.8295898438 97.04070282 2838.6760253906 99.05647278 149480.328125 100.0040131 5618.8720703125 113.0974045 4619.6201171875 115.0098267 7064.912109375 116.0177383 5310.1328125 116.9622421 1893.8304443359 119.086586 2064.1213378906 125.0357208 3648.3137207031 131.046402 14238.283203125 133.0441132 6594.650390625 143.0463257 860129.3125 143.0900574 6096.0419921875 144.0615082 32636.2734375 145.0695038 4971.0200195313 157.0694275 10247.923828125 160.0077362 10355.749023438 170.0774841 3395.0751953125 173.1337433 23335.001953125 177.0340271 1026009.6875 217.1233826 6105.6357421875 225.095459 2938.9243164063 251.1112061 13487.688476562 253.1254425 2426.12109375 255.2112274 6959.4594726563 273.2223511 4403.4077148438 289.1997375 11994.28515625 299.2015686 4423.3486328125 305.1892395 2248.001953125 307.2100525 5885.9243164063 317.2120361 26998.58203125 333.1899719 30621.40234375 351.1987915 64494.9296875 395.1641235 43083.8046875 409.4676208 2363.1877441406 477.085083 2044.8215332031 477.2429199 57054.75390625 495.2531433 365996.875 END IONS BEGIN IONS SPECTRUMID=425 NAME=7(8)-EpDPE (LMFA04000034) SMILES=C(CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21(25-20)18-15-13-16-19-22(23)24/h3-4,6-7,9-10,12-15,20-21H,2,5,8,11,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,14-12-,15-13- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=20,30,40 RTINSECONDS=7.3 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=55 51.0071907 1556.9232177734 53.81227493 1662.1177978516 57.03458405 7434.9951171875 59.01388168 21151.330078125 67.05554199 4851.75390625 69.03478241 5470.8266601563 71.01390076 2361.1271972656 77.15907288 1457.1097412109 81.07112122 1633.5494384766 81.07415009 1522.1901855469 83.05031586 2480.0498046875 85.06615448 1772.2556152344 91.05545044 2654.4313964844 93.07109833 4334.2436523438 94.96294403 1361.5444335938 95.05039978 4316.763671875 95.08676147 3117.9658203125 96.85169983 1584.0568847656 97.06607056 5123.2412109375 107.0507507 2010.9456787109 107.086792 8045.1176757813 109.0659409 149952.078125 109.1026001 1891.2686767578 111.0817184 2173.1496582031 113.0608673 76789.59375 119.0868149 3971.8674316406 121.0660477 12750.13671875 121.1023254 10474.766601562 123.0818253 1879.5048828125 127.7813492 1400.4221191406 133.1025085 4221.9677734375 135.1180267 55431.38671875 141.0557709 20758.41796875 147.0819855 2432.6369628906 147.1182098 5386.7583007813 149.1338196 3061.9267578125 161.1336823 4169.953125 173.1334534 3308.0080566406 175.1493225 5414.0747070313 187.1112976 1430.6398925781 187.1493988 2018.5440673828 189.164917 43981.20703125 201.1648712 14620.81640625 210.29216 1725.2769775391 214.3853149 1525.9587402344 227.1811371 4416.6489257813 230.1678925 5738.9497070313 243.1754303 2797.86328125 245.1911774 9553.6943359375 252.3403473 1361.2277832031 281.227417 27557.80859375 299.2381897 12562.51953125 325.2177734 6398.5024414063 343.2264709 25979.248046875 350.9681091 1529.7248535156 END IONS BEGIN IONS SPECTRUMID=426 NAME=LTD4 (LMFA03020006) SMILES=C(/C/C=C\CCCCC)=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O FORMULA=C25H40N2O6S INCHI=InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 ADDUCT=[M-H]- PEPMASS=495.2534 COLLISION_ENERGY=20,30,40 RTINSECONDS=2.15 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=49 51.8770256 1789.6751708984 55.28912735 2000.8540039063 58.02982712 36266.16015625 59.01384354 7897.7744140625 69.09663391 1533.2474365234 69.16730499 1900.4134521484 71.01364136 2029.7846679688 72.00384521 2746.2941894531 74.02477264 52819.94140625 77.68364716 1531.5778808594 85.01165771 4805.7451171875 98.01947784 1617.5135498047 99.05641937 98728.6796875 100.0039597 5758.5913085938 105.0375595 1743.9017333984 113.0431976 7887.3598632813 115.0095367 9151.3505859375 115.0401001 32893.8671875 116.0175552 6213.580078125 122.4629288 1720.4155273438 124.0352783 4824.5625 125.0355225 2248.2099609375 131.0464783 8149.3818359375 133.0440521 4043.0400390625 139.9884796 1668.392578125 143.0462341 513392.125 160.0072937 7390.763671875 160.02005 26041.13671875 160.3742981 1696.2309570313 161.02771 1985.9254150391 163.149292 7425.5786132813 175.0184174 2949.4553222656 177.0339355 614636.5 203.1812134 1968.1461181641 235.1527405 33946.03125 255.2117767 5943.87109375 276.2389832 1774.1994628906 289.1996765 27432.349609375 299.2016602 6266.6396484375 307.2104797 4827.2827148438 317.2128296 17816.529296875 333.1895752 44266.51953125 351.1982117 30623.58984375 354.8700867 1658.1530761719 379.2055969 27826.81640625 404.1941223 1693.6706542969 433.2528992 1611.8670654297 477.2423096 116056.7578125 495.2528992 202513.3125 END IONS BEGIN IONS SPECTRUMID=427 NAME=LTE4 (LMFA03020002) SMILES=C(O)(=O)[C@@H](N)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC FORMULA=C23H37NO5S INCHI=InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=438.2320 COLLISION_ENERGY=20,30,40 RTINSECONDS=2.39 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=53 56.07375717 1797.4267578125 58.99621201 2583.1369628906 59.01387024 19733.728515625 69.03464508 2025.8585205078 71.01391602 4618.4887695313 71.14795685 1538.0858154297 82.04257202 2534.8742675781 85.01195526 6387.3754882813 86.02483368 2219.59765625 87.99921417 1601.9267578125 89.00687408 4336.5234375 92.87702179 1568.1267089844 96.44046021 1632.6844482422 98.0196991 3294.2731933594 101.0069885 2126.30078125 111.0274734 3799.7221679688 113.0431976 29465.681640625 115.0401611 109106.0234375 117.0381317 1674.0966796875 120.0126038 79696.25 123.9657745 1741.7965087891 124.0353775 3234.8464355469 129.0381317 10535.625 129.0559082 1553.2561035156 143.0172577 1996.9660644531 160.0200958 39330.77734375 161.0281372 17371.861328125 163.1493225 43770.76171875 173.0279999 4306.5405273438 177.1653442 3907.8259277344 178.7660828 1504.9748535156 187.2634888 1508.5548095703 203.1802368 4095.4660644531 215.144455 2857.5458984375 233.4347992 1891.1746826172 235.152771 190569.375 255.2118683 28073.15234375 273.2226562 8728.10546875 279.1793213 9080.9306640625 289.1997986 102462.4609375 289.2151184 1914.1322021484 291.1787109 2898.7890625 299.2019653 16733.484375 307.2101746 9384.7294921875 317.190033 3042.0610351563 317.2125854 50376.359375 322.184967 37709.59765625 333.1896667 270863.65625 334.1932983 1804.3796386719 348.0938721 1699.916015625 351.1987305 149795.796875 420.2207336 81181.59375 438.2313843 71763.3046875 END IONS BEGIN IONS SPECTRUMID=915 NAME=10-F4t-NeuroP (LMFA04010058) SMILES=C(CC/C=C\C/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=377.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.52 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=69 109.7 3333.3333 110 3333.3333 110.2 4285.7143 113.1 1904.7619 136.7 2857.1429 142.8 1904.7619 152.9 51905 158.9 3333.3333 159.3 2857.1429 161 4285.7143 161.3 1904.7619 173.2 1904.7619 174.9 1904.7619 179 15238 180.8 3333.3333 181.3 3333.3333 192.6 2857.1429 193 1904.7619 197.2 1904.7619 201 9523.8095 202.7 3333.3333 203 2857.1429 204.8 3333.3333 205 3333.3333 205.4 4285.7143 212.5 2857.1429 212.9 6666.6667 213.1 4761.9048 216.7 24286 217.7 2857.1429 218 2857.1429 218.8 20476 220.1 1904.7619 221.3 1904.7619 230.6 1904.7619 231.1 1904.7619 232.6 2857.1429 234.7 1904.7619 243 2380.9524 243.3 1904.7619 251.1 2380.9524 252.8 2857.1429 253.3 2380.9524 257.1 2857.1429 271.1 1904.7619 271.4 2380.9524 273.2 1904.7619 278.7 2380.9524 279.2 4761.9048 286.6 1904.7619 287.2 1904.7619 287.4 2380.9524 289 3809.5238 294.5 2380.9524 294.8 5238.0952 295.1 9047.619 297.3 4761.9048 312.8 3333.3333 315 7619.0476 316.7 2857.1429 317.1 5238.0952 323 5714.2857 323.4 3333.3333 333.3 10476 341.4 10952 357.1 1904.7619 358.9 11905 359.7 2380.9524 377.2 178570 END IONS BEGIN IONS SPECTRUMID=428 NAME=Lipoxin A4 (LMFA03040001) SMILES=C(/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O)=C/C=C/[C@@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=20,30,40 RTINSECONDS=1.97 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=69 51.07629776 1633.3654785156 52.27683258 1580.7989501953 53.59289169 1530.5695800781 57.03459167 2803.0458984375 59.01388168 37342.890625 62.6338501 1426.7799072266 63.25950241 1450.2735595703 69.03461456 11743.345703125 71.01390839 7227.1298828125 73.02949524 2100.8479003906 78.24691772 1782.1502685547 83.05044556 7737.021484375 85.02970123 1737.6046142578 90.25325775 1768.1348876953 93.03478241 4097.0024414063 95.05025482 8907.5068359375 97.02971649 3197.5354003906 97.06600189 2892.3703613281 99.04520416 15148.981445312 99.08153534 4529.9731445313 101.0609131 1933.8217773438 106.0423965 4229.4008789063 107.0866928 3824.5173339844 108.2305527 1620.80859375 109.065918 2997.7658691406 113.0608215 1770.3465576172 113.0973206 8429.0400390625 115.0401688 363031.09375 115.076622 2033.2952880859 117.0710831 11848.459960938 119.0501633 2148.6381835938 121.0658951 3495.9052734375 132.058075 1982.7230224609 133.0658722 6056.7431640625 135.0816956 80797.84375 139.1128845 5427.7436523438 139.5249176 1694.6120605469 143.0351715 6230.7822265625 143.0718079 3776.1118164063 144.0429382 15844.9140625 145.0509796 6574.7983398438 149.1334381 2022.0969238281 160.0897675 1797.7501220703 161.1340027 2567.7368164063 163.1497192 3635.2790527344 165.1283264 5910.720703125 168.7730713 1587.6776123047 169.0873413 3918.4321289063 172.0921783 1433.0104980469 175.1133575 2513.7001953125 179.1447601 2316.7839355469 189.1284943 11314.393554688 189.1654968 7786.6704101563 191.1445312 2172.0161132813 199.1499939 8937.013671875 199.194397 1837.4483642578 207.139328 3681.8869628906 215.1077881 3000.529296875 217.1599121 173884.671875 219.1025543 6335.2280273438 233.1182251 6906.26171875 235.1704865 101235.859375 251.1290588 5954.7114257813 271.2073669 14728.204101562 289.2177124 14314.258789062 307.2283936 9544.314453125 315.197052 4508.373046875 333.2080383 10190.370117188 351.2165222 100892.0859375 END IONS BEGIN IONS SPECTRUMID=429 NAME=Lipoxin A5 (LMFA03040012) SMILES=C(CCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,8-3-,13-9+,14-10+/t17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=349.2021 COLLISION_ENERGY=20,30,40 RTINSECONDS=1.66 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=96 57.03460693 6328.431640625 59.01387405 109016.6640625 60.99308777 2414.4587402344 66.73934174 1907.2579345703 69.03465271 51896.52734375 71.01392365 15895.826171875 72.10746002 1757.2436523438 73.02953339 8931.701171875 73.55212402 2004.2015380859 75.03260803 2006.7042236328 81.03460693 8000.6831054688 83.05031586 18536.474609375 85.0296402 4255.02734375 87.04514313 3068.9301757813 88.72571564 1866.6204833984 91.05532074 5569.8295898438 93.03466797 8548.2998046875 95.0503006 29887.873046875 97.02958679 5140.7163085938 97.06601715 19046.017578125 97.83206177 2020.8488769531 99.04519653 46131.16796875 101.0607071 5483.6513671875 106.0424576 8007.7221679688 107.0866013 11511.985351562 108.0580902 2468.609375 109.0657959 11885.307617188 111.0817108 14489.016601562 113.0609665 7457.2114257813 115.0401382 898013.625 117.0710297 14369.793945312 119.0503311 17846.255859375 119.0866623 4479.05859375 121.0659866 179705.875 121.102211 14164.290039062 123.0819931 5458.2490234375 125.0611725 2398.6301269531 125.3326111 2008.8779296875 132.7026367 1716.7808837891 133.0661316 10991.9296875 133.1025391 2837.3562011719 134.0739136 11954.161132812 135.081665 160077.53125 137.0973511 23450.91015625 139.0763397 2480.5151367188 143.0351868 10522.424804688 143.0714874 13771.842773438 144.0428619 47154.8203125 145.050705 14538.766601562 145.0662994 9721.5283203125 146.0741119 3516.6142578125 147.0816193 2302.8747558594 147.1180115 6016.4697265625 149.0973969 8889.9033203125 151.1126404 2432.9443359375 157.0504456 3456.0710449219 159.0667725 2921.251953125 159.1179504 9714.4091796875 161.0973816 4244.6752929688 161.1336517 4594.9951171875 163.0765381 37609.18359375 163.1130219 6948.1469726563 164.0844116 34438.19921875 169.0871582 7462.1479492188 171.118103 15430.122070312 173.1338654 8821.234375 175.1127625 6351.5698242188 177.1286621 5361.7265625 183.0661926 2566.5231933594 186.1050873 4988.8056640625 187.1129456 3723.73046875 187.1486359 3636.5869140625 189.1286621 40647.11328125 191.1081696 2277.6936035156 193.0870056 8133.3022460938 195.1028137 3843.7895507813 197.1335907 5942.6767578125 203.1441803 4732.8159179688 207.1392059 7042.93359375 215.1442108 324620.8125 217.1237335 7518.0766601563 219.1027222 9006.185546875 233.1190491 16944.4296875 233.1548309 180538.578125 235.1338806 3911.5661621094 249.8396759 1897.9436035156 251.1295776 12535.72265625 262.1212769 31708.51953125 269.1911316 16802.521484375 280.1319885 2404.7546386719 287.2024841 13680.1953125 305.2128906 19612.375 313.1806946 9682.6513671875 331.1918335 18939.1953125 335.2059326 2519.9145507813 349.2008362 218535.765625 END IONS BEGIN IONS SPECTRUMID=430 NAME=11S,12R-EpETrE (LMFA03080014) SMILES=C(/C=C\C/C=C\CCCC(=O)O)[C@@H]1O[C@@H]1C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-/t18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=25,33,45 RTINSECONDS=7.27 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=49 57.03453445 2992.5832519531 58.00601578 4270.3823242188 59.01385498 36836.73046875 69.02435303 1267.3889160156 69.03460693 6219.5869140625 70.78860474 1478.2667236328 71.01393127 3681.5446777344 71.88752747 1545.8250732422 81.07087708 1876.5942382813 83.05019379 2474.2963867188 87.27194977 1505.7044677734 106.5623474 1833.0980224609 107.0865021 7085.20703125 109.0658875 2454.1650390625 117.0707474 2751.0593261719 119.2008896 1486.2176513672 135.118042 8944.6689453125 136.8943329 3964.6572265625 139.1126404 3203.0249023438 139.908493 3541.5654296875 149.0972137 23506.990234375 149.3521881 1624.2808837891 151.1128693 4974.48046875 153.1285553 7340.1708984375 156.7509308 1540.6687011719 161.0975647 1815.0375976563 163.1129456 14213.458007812 167.1077576 154654.265625 169.1234131 4782.1796875 177.0923004 1442.0189208984 179.0983429 3215.7746582031 179.1077728 37339.71875 179.1437225 1900.3994140625 180.1154327 4336.4643554688 181.1231995 1757.3992919922 195.1018066 1891.8958740234 203.1803436 6567.6616210938 207.102356 6742.1499023438 208.1104126 19899.404296875 225.3972931 1629.9991455078 229.1963501 2858.2302246094 236.0333862 1410.7795410156 257.2276917 22209.3046875 268.9910583 1581.3736572266 275.2381897 7917.8647460938 291.2332764 2182.9421386719 301.2174377 25107.466796875 319.2280273 51057.1875 329.1664429 1729.9719238281 END IONS BEGIN IONS SPECTRUMID=431 NAME=8(9)-EpETE (LMFA03000001) SMILES=C(CCC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b4-3-,7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=25,33,45 RTINSECONDS=6.4 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=40 52.71880341 1464.2236328125 57.03467178 3353.3273925781 59.01389313 24054.412109375 61.64025116 1410.7216796875 65.92584229 1358.9636230469 69.03463745 57405.68359375 73.2911377 1529.1583251953 78.92462158 1860.7072753906 83.05052185 1923.1606445313 86.39803314 1534.5263671875 88.01595306 1613.5816650391 95.08654785 1860.4285888672 100.0835114 1379.2478027344 101.9112167 1290.3841552734 109.0658264 3333.1901855469 111.0815887 2999.5053710938 112.9857178 8103.091796875 119.0870209 1912.390625 121.0660858 10437.442382812 121.1024246 6322.5737304688 123.081604 18496.9453125 125.175087 1663.5075683594 127.0765533 28549.19140625 135.1181793 6209.0112304688 139.0768433 3824.9714355469 149.1337738 16085.584960938 155.0715027 15958.056640625 155.0787659 1840.1444091797 161.1335602 10609.885742188 167.071701 11247.201171875 177.1286926 3203.0109863281 190.1367188 2627.4145507813 201.1653137 3412.2692871094 224.5293274 1515.7752685547 255.2116852 14825.928710938 273.223114 3248.1845703125 289.4318542 1711.7333984375 299.2022705 5384.4897460938 308.2865601 1591.9040527344 317.2118225 15913.263671875 END IONS BEGIN IONS SPECTRUMID=432 NAME=LTE4-d5 (LMFA03020090) SMILES=C(=O)(NC)[C@@H](N)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCC([2H])([2H])C([2H])([2H])[2H] FORMULA=C23H32D5NO5S INCHI=InChI=1S/C24H40N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22(21(27)16-15-18-23(28)29)31-19-20(25)24(30)26-2/h7-8,10-14,17,20-22,27H,3-6,9,15-16,18-19,25H2,1-2H3,(H,26,30)(H,28,29)/b8-7-,11-10-,13-12+,17-14+/t20-,21-,22+/m0/s1/i1D3,3D2 ADDUCT=[M-H]- PEPMASS=443.2633 COLLISION_ENERGY=25,33,45 RTINSECONDS=2.36 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=60 54.02586746 1936.1335449219 58.99616623 7245.9956054688 59.01389313 37549.03515625 68.89672852 1627.0224609375 69.03461456 2154.8784179688 71.01384735 13167.8046875 72.00395203 4102.6083984375 73.01216888 1879.3498535156 78.13400269 1508.0233154297 78.64277649 1480.1087646484 82.04234314 3654.8295898438 83.05032349 6061.9516601563 85.01182556 14776.864257812 86.02481079 7103.2915039063 87.99893188 4649.6518554688 89.00675964 14943.850585938 90.90639496 1865.0394287109 98.0196228 4669.44921875 101.0067215 5516.3872070313 111.0275269 7137.0229492188 113.0431366 51919.0625 115.0401535 164840.125 117.0378876 2408.84375 120.0125732 84867.8515625 124.0353775 7235.3466796875 127.0402679 2389.7507324219 129.0381317 14444.909179688 129.0558472 2687.7468261719 136.1899567 1591.6423339844 143.0167084 2579.3037109375 160.0201263 66153.46875 161.0279846 29542.88671875 162.7233582 1556.6069335938 165.0722504 1600.1719970703 168.1807404 81532.671875 173.0276947 9314.6875 182.1962738 6515.1728515625 190.1261139 1618.1995849609 194.196701 2688.1384277344 195.049118 2303.0209960938 201.2738647 1752.6068115234 208.2118225 7847.66796875 220.1757202 4371.3198242188 240.1841736 278886.34375 244.3516083 1707.0415039063 250.9585266 1798.6346435547 255.6353912 1731.6157226563 260.2435303 42741.15625 278.2546997 8310.201171875 284.210968 13063.974609375 294.2311096 154842.6875 296.2096558 5135.0185546875 304.2332764 26006.314453125 312.2421265 15097.302734375 322.2438965 69020.796875 327.2167969 20985.63671875 338.2211914 339097.625 356.2304382 155454.65625 425.2529297 25013.048828125 443.2628479 8974.6064453125 END IONS BEGIN IONS SPECTRUMID=455 NAME=12-oxo-ETE (LMFA03060019) SMILES=C(/C/C=C\CCCC(=O)O)=C/C=C/C(=O)C/C=C\CCCCC FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=30,40,50 RTINSECONDS=6.55 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=57 50.13207626 1425.1173095703 54.01995087 1922.1810302734 57.03461075 18693.89453125 57.30978012 1751.2143554688 59.01385498 42792.49609375 67.01903534 6161.7368164063 69.03463745 1693.8464355469 71.01391602 2561.6967773438 79.24290466 1468.8690185547 80.02677155 4313.7265625 81.07091522 1567.6790771484 82.60328674 1435.3601074219 83.05021667 8039.9541015625 91.05528259 2859.5871582031 93.03472137 4352.8618164063 95.05068207 1840.6153564453 97.06604004 1621.6838378906 104.9938507 1506.3028564453 106.0427399 1679.8952636719 106.6142502 1494.1435546875 107.0504761 2006.6031494141 107.0867233 29771.076171875 112.9859009 4198.2602539063 119.0869827 2417.9370117188 122.3281021 1478.5899658203 133.1025085 4601.6040039063 135.0815125 2306.2568359375 135.118103 16398.46484375 137.09729 19206.22265625 149.1336212 1627.8173828125 151.1133575 3354.7302246094 153.1285553 184446.265625 159.081665 2193.7653808594 161.0973206 25956.71875 163.0766754 17253.845703125 165.128952 2128.8103027344 177.0920105 1598.7679443359 177.1287231 3074.3786621094 179.1078339 23169.216796875 179.1441803 73043.59375 179.4485931 1558.9945068359 189.1285553 2554.3913574219 191.1447449 2779.8625488281 193.159729 2051.2456054688 205.1597595 8297.255859375 215.1450195 2137.3220214844 218.1677399 2915.4079589844 219.1754913 16434.017578125 231.1760712 5881.3344726563 240.6671143 1726.3917236328 245.1917877 4076.197265625 255.2127991 4008.1857910156 262.8686829 1461.6772460938 273.2225342 125158.90625 274.2259521 1994.9764404297 299.2026672 4694.591796875 317.2124634 34709.80859375 END IONS BEGIN IONS SPECTRUMID=433 NAME=5S-HETE-d8 (LMFA03060005) SMILES=C(O)(=O)CCC[C@]([2H])(O)/C(/[2H])=C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1/i6D,7D,9D,10D,12D,13D,16D,19D ADDUCT=[M-H]- PEPMASS=327.2781 COLLISION_ENERGY=25,33,45 RTINSECONDS=6.84 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=35 51.1759758 1476.6710205078 53.81937408 1622.6047363281 55.58900452 1519.1131591797 56.63421249 1637.7969970703 59.01387405 86199.578125 59.04723358 5291.3823242188 60.02020645 6334.90625 60.64533997 1399.3968505859 71.01393127 10869.145507812 81.94382477 1576.3642578125 85.80942535 1356.0303955078 100.9338379 5987.5043945313 102.0819321 1779.2982177734 103.9229431 1497.1311035156 113.8159409 1618.4716796875 116.0464325 172305.875 117.0499039 4405.998046875 130.062149 1624.4073486328 131.0684814 2533.8933105469 155.1746674 1711.6343994141 156.4405975 1421.9587402344 159.2946472 1460.7561035156 183.2028961 2947.8823242188 209.2184143 10673.963867188 210.2245636 31276.287109375 211.230896 1987.1431884766 255.256424 1960.3942871094 264.2714844 19028.55078125 265.2778015 35816.3046875 307.256012 3435.47265625 308.2616577 25453.458984375 308.8722839 1576.591796875 309.2677612 48912.41796875 327.1844177 2055.2788085938 327.2778931 42204.67578125 END IONS BEGIN IONS SPECTRUMID=434 NAME=10,11-DiHDPE (LMFA04000040) SMILES=C(CC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-11-14-17-20(23)21(24)18-15-12-9-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=25,33,45 RTINSECONDS=4.65 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=91 51.59958267 2712.1608886719 57.03462601 27572.33203125 58.00603485 125845.703125 59.01386261 266046.1875 59.835392 2974.2905273438 65.0396347 4683.1147460938 67.055336 5523.8295898438 69.03464508 12812.455078125 71.01391602 19798.162109375 71.05039978 6453.1049804688 73.02952576 662914.875 81.0344696 6079.8461914063 81.07098389 9997.6513671875 83.05026245 20559.5546875 83.59350586 3484.7580566406 85.02949524 33051.03515625 87.04521179 9466.0732421875 93.03449249 6883.2758789063 93.0711441 6313.7006835938 95.05023193 40415.140625 95.08672333 9088.279296875 97.0295105 4549.9360351563 97.06594849 6653.8818359375 99.04519653 35361.1953125 102.0068512 2881.8762207031 107.0503311 5711.6225585938 107.0867844 16658.462890625 109.0296097 3368.8010253906 109.0660324 7664.3344726563 109.1023407 3207.3449707031 110.0374527 16458.19921875 111.0452118 42371.03515625 111.0815201 5503.0659179688 113.0608215 13225.05859375 116.5472565 3028.2036132813 117.3321838 3214.4821777344 119.0866699 5821.623046875 121.0659409 12120.88671875 121.1023331 115244.640625 125.0608521 17360.4609375 127.9406433 3202.3884277344 131.0870667 5997.8588867188 133.06604 4266.0556640625 133.1023102 9487.3828125 135.081665 56107.5390625 135.1178284 22822.37109375 137.0606384 4774.8159179688 137.0973053 29206.4921875 138.0686646 14099.494140625 139.0763397 7654.0463867188 139.1128845 24546.484375 141.707016 3359.6428222656 147.0812988 7817.884765625 147.117981 10928.619140625 148.3427734 3088.1770019531 149.0897217 5390.3447265625 149.097229 116911.8125 149.1336212 108098.140625 153.0921478 2173369.5 154.0957336 5947.8823242188 155.1077728 10563.03515625 161.1335297 8211.1826171875 165.0921783 24795.962890625 167.1078339 164421.375 167.774704 3164.3366699219 171.1183319 4290.9873046875 175.0765381 9895.16796875 177.12883 5469.6157226563 179.1441956 13091.53515625 181.0870514 17800.78125 183.1026611 123575.3125 187.148819 5632.5668945313 189.1285858 45648.9453125 190.1362762 10603.463867188 191.1442719 3770.8303222656 193.0871124 75488.1796875 194.0948334 25659.310546875 195.1022339 3517.7312011719 207.1391602 79253.8828125 209.1175842 4062.6433105469 211.097702 76043.796875 226.0847626 4522.5361328125 239.4770508 3018.443359375 245.1905365 4250.8950195313 271.2048645 3286.1611328125 281.2277527 36476.74609375 299.2381287 20719.546875 325.2167358 16453.228515625 343.2264099 68160.078125 361.2371216 562438.4375 379.8399353 3689.5439453125 END IONS BEGIN IONS SPECTRUMID=435 NAME=11-trans-LTD4 (LMFA03020021) SMILES=C(/C/C=C\CCCCC)=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O FORMULA=C25H40N2O6S INCHI=InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9+,12-11+,16-13+/t20-,21-,22+/m0/s1 ADDUCT=[M-H]- PEPMASS=495.2534 COLLISION_ENERGY=25,33,45 RTINSECONDS=2.34 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=38 53.98854446 1410.2667236328 58.02986526 11408.602539062 59.0138588 2186.5812988281 60.18815994 1489.6596679688 64.04432678 1437.5750732422 66.93083954 1690.2565917969 67.59870148 1535.6857910156 70.89548492 1514.4711914063 74.02475739 9227.6376953125 87.74697876 1533.8212890625 99.05644989 19619.30078125 100.0040359 2850.1613769531 106.536911 1574.1208496094 111.0694885 1417.5677490234 115.040184 13707.189453125 116.0175552 3231.7927246094 124.0353928 3330.6845703125 131.0467224 2131.1772460938 135.0942993 1576.5516357422 143.0462952 135259.640625 160.0199432 7591.2021484375 163.149231 2155.9938964844 166.3748474 1518.0892333984 177.0340118 93683.875 229.1965332 1585.6539306641 235.1521606 14652.404296875 236.2014465 1538.5520019531 255.2141876 2191.2116699219 289.2001343 10140.052734375 307.2111816 1949.3156738281 317.2117004 1924.2250976563 333.1899109 8082.4770507813 351.1984253 7970.6694335938 357.8885803 1684.9573974609 379.2062073 6165.3154296875 413.2870789 1521.0509033203 477.2429199 18375.86328125 495.254364 15277.209960938 END IONS BEGIN IONS SPECTRUMID=436 NAME=13,14-DiHDPE (LMFA04000041) SMILES=C(CC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=25,33,45 RTINSECONDS=4.43 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=102 53.81703568 2960.9477539063 57.03462601 31622.03515625 58.00605011 100694.0078125 59.01385117 322232.28125 60.75692368 3076.7995605469 62.90471268 3280.3830566406 67.05532837 9632.552734375 68.9253006 2963.0363769531 69.03458405 16830.943359375 71.01385498 25230.701171875 71.05030823 7572.6616210938 72.99330902 3496.5549316406 73.02951813 368917.25 81.03445435 5369.5751953125 83.05021667 33373.95703125 84.02165985 6949.755859375 85.02946472 27339.130859375 87.04522705 6889.4907226563 88.47441864 3418.8481445313 93.03450012 5658.8212890625 93.07117462 3225.763671875 95.05024719 15324.295898438 95.08673859 16523.033203125 97.02934265 6713.5390625 97.06588745 17655.62890625 99.04527283 7428.8759765625 105.0707932 5036.7729492188 106.0423355 3816.2739257813 107.0502701 9861.7138671875 107.0866241 20703.7890625 108.0578232 3699.6335449219 109.0660934 6232.763671875 109.1023407 11376.530273438 110.0374374 12760.387695312 111.0452423 11513.84375 111.0815277 4538.796875 113.0603485 3858.8103027344 117.5351715 3413.2624511719 119.0866547 6841.3056640625 120.057785 3791.5783691406 121.0658722 20094.08203125 121.1023178 66276.171875 125.0607224 40211.80078125 125.0971985 3066.2028808594 127.0765686 3006.2570800781 131.0867157 10679.061523438 133.1024933 16914.22265625 135.0816803 7003.6020507813 135.1179962 9021.552734375 137.0972137 13158.817382812 138.0687256 3558.111328125 139.0763702 7233.587890625 139.1128845 19389.814453125 145.1029205 3572.3229980469 147.0816803 8710.9091796875 147.1181641 12176.198242188 149.0972443 58326.88671875 149.133606 148712.734375 151.1126099 7664.80859375 153.0918579 4566.646484375 153.1286163 3054.2087402344 159.96492 2915.4448242188 161.0967102 3285.1120605469 161.1336975 30138.876953125 163.0761719 5691.8989257813 165.0921478 10235.451171875 165.1285095 3827.4020996094 167.0987091 7045.138671875 167.1077881 147048.90625 171.1179962 12436.341796875 173.0973969 4383.2387695313 173.1335449 3537.0773925781 175.112793 61160.6796875 177.0922241 11712.674804688 177.1283264 16810.51953125 179.1072998 7217.9516601563 179.1443329 28498.95703125 187.1130219 3917.5522460938 189.1285095 85923.65625 189.1393433 4231.1948242188 191.1078796 30712.611328125 193.1233826 1886839.875 194.1266937 8110.4174804688 195.1387024 22092.353515625 202.6729431 3328.859375 203.1083374 3661.8481445313 205.1234283 60532.984375 207.1390686 51762.83984375 215.1079102 4299.4038085938 221.1180725 7290.5024414063 223.1340485 137543.5625 223.1479492 7101.34765625 227.1806488 4936.7377929688 233.1183777 33515.5234375 234.1261749 63715.18359375 251.1289978 52534.95703125 281.2276001 54407.9296875 299.2380371 15386.428710938 315.2319641 3367.8898925781 325.2176819 32270.60546875 343.2264404 87669.1484375 361.2370911 660309.9375 END IONS BEGIN IONS SPECTRUMID=437 NAME=13(14)-EpDPE (LMFA04000036) SMILES=C(CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=25,33,45 RTINSECONDS=7.13 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=65 57.03463364 6547.4125976563 58.0059166 1398.8902587891 59.01386642 62888.29296875 59.01571655 3374.0302734375 67.04164886 1387.3065185547 67.05534363 3120.2077636719 69.03460693 10074.96875 71.0139389 4140.68359375 83.05036926 7078.4262695313 91.055336 1507.9415283203 93.07090759 3083.0876464844 95.05031586 2889.5805664063 101.0041962 1821.2799072266 105.0710602 1785.9858398438 107.0866318 12644.911132812 107.0900726 1341.9576416016 108.0583878 3130.373046875 109.1022568 1571.6524658203 119.0870743 7234.0224609375 121.065979 15652.475585938 121.1023712 30147.88671875 121.1075592 2220.1423339844 123.0822678 1828.9744873047 133.1023865 14166.271484375 135.0817566 2474.9445800781 135.1183167 6722.1416015625 137.0975494 2827.958984375 144.9612579 1467.7864990234 145.1024475 4486.3095703125 146.8359528 1478.4302978516 147.0816956 1896.9152832031 147.1182404 6186.7036132813 149.0974884 3703.0803222656 149.1338196 8036.5400390625 151.1129456 4743.1318359375 159.1181183 3605.9313964844 161.0965424 2172.6333007813 161.1335754 17237.279296875 163.0765839 1727.0462646484 165.0926361 2026.6882324219 165.1283264 1967.3118896484 173.1335754 4415.9736328125 175.1128082 10405.521484375 177.0927277 1568.0338134766 177.1289062 4594.8803710938 177.3785858 1355.3370361328 187.1486359 1831.9320068359 187.9777679 1331.8013916016 189.1282654 9083.6416015625 189.1649933 1455.1674804688 191.1084442 2856.9558105469 191.3009338 1248.037109375 193.1234283 47640.84765625 193.1339569 2872.1032714844 205.1234436 11900.493164062 207.1396637 3950.6879882813 221.1188507 6639.4619140625 227.1803894 4583.0512695313 233.1183167 1565.7393798828 234.1260223 14969.8046875 281.2276611 27421.845703125 299.2381592 6722.2412109375 319.3832703 1737.6766357422 325.2181091 7961.4990234375 343.2264404 13889.1953125 END IONS BEGIN IONS SPECTRUMID=438 NAME=14,15-LTC4 (LMFA03020031) SMILES=C(CCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(O)=O)[C@@H](O)CCCCC)(=O)O FORMULA=C30H47N3O9S INCHI=InChI=1S/C30H47N3O9S/c1-2-3-12-15-24(34)25(16-13-10-8-6-4-5-7-9-11-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h4,6-10,13,16,22-25,34H,2-3,5,11-12,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b6-4-,9-7-,10-8+,16-13+/t22-,23-,24-,25+/m0/s1 ADDUCT=[M-H]- PEPMASS=624.2960 COLLISION_ENERGY=25,33,45 RTINSECONDS=1.58 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=92 57.18222427 1783.6082763672 58.02983475 16773.478515625 72.00411987 2457.5141601563 72.00911713 2939.3989257813 74.02479553 69190.015625 81.0458374 1884.0460205078 82.02986908 5420.9184570313 84.04547882 2433.2043457031 86.02483368 38495.3671875 86.06131744 5440.0400390625 86.69634247 1931.9930419922 87.05643463 6670.9008789063 96.04545593 2489.2744140625 97.04074097 5407.66015625 99.05236053 3291.7309570313 99.05644226 63407.7421875 100.0041809 3444.2934570313 101.0720978 9935.4375 102.0561981 5971.6220703125 109.0406265 2617.1064453125 109.0772018 3977.7780761719 111.0564804 5831.1391601563 112.0405579 5792.103515625 115.0097198 9439.8291015625 120.0125427 1908.1462402344 123.0565109 3208.5407714844 124.0404739 2214.4221191406 125.0357132 9099.302734375 126.0194397 2083.6652832031 126.0435028 4926.5805664063 127.0514221 16543.623046875 128.0354156 274434.21875 135.0566559 18381.478515625 137.0720062 3974.8212890625 141.0671539 14207.053710938 143.0463104 457131.625 144.0616913 11307.993164062 145.0620575 25509.458984375 146.0459747 53301.69140625 149.0716248 1905.5212402344 153.0669708 25540.9140625 155.0464172 1845.6086425781 155.0827484 4467.2524414063 157.0696106 3235.9692382813 160.007431 34090.80078125 166.0987549 26053.0703125 167.0385284 2602.3825683594 167.0464325 18120.2890625 167.0826569 23333.36328125 170.0333405 8193.2138671875 171.0411987 8956.9306640625 171.0774078 2767.4748535156 173.1335602 8807.9111328125 177.0341492 25402.96484375 179.0463104 116551.0625 181.0619354 10953.189453125 184.1089478 8150.1577148438 185.0569916 20183.462890625 186.3238373 1703.0546875 192.0780029 13375.528320312 193.0617676 2425.8979492188 197.0567932 19250.8125 199.0726776 3279.8774414063 199.1738129 1718.1986083984 210.088562 147290.546875 211.0734253 2940.6120605469 228.0993347 15256.90234375 236.0674744 4973.1875 251.1118774 3421.8325195313 254.0783997 207793.328125 255.212265 4079.6823730469 272.0890198 375128.59375 288.0658569 15772.845703125 293.962738 1615.0999755859 306.0768127 87347.4296875 306.8648376 1723.6988525391 307.2099304 2666.6755371094 311.2557678 1857.4149169922 317.2125854 7865.4345703125 333.1899719 6229.8354492188 351.1992188 16025.239257812 365.9931641 1835.5560302734 415.2243652 1937.7705078125 457.9397888 1724.9493408203 495.2529907 7482.2866210938 524.2070923 10911.458007812 597.7909546 1817.7606201172 606.2852783 16940.673828125 624.2313232 4357.642578125 624.2962646 89002.9140625 624.7143555 1852.7747802734 638.5795898 1987.7048339844 END IONS BEGIN IONS SPECTRUMID=439 NAME=14,15-LTE4 (LMFA03020033) SMILES=C(CCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCCC)(=O)O FORMULA=C23H37NO5S INCHI=InChI=1S/C23H37NO5S/c1-2-3-12-15-20(25)21(30-18-19(24)23(28)29)16-13-10-8-6-4-5-7-9-11-14-17-22(26)27/h4,6-10,13,16,19-21,25H,2-3,5,11-12,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b6-4-,9-7-,10-8+,16-13+/t19-,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=438.2320 COLLISION_ENERGY=25,33,45 RTINSECONDS=1.93 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=93 50.40197372 2137.6147460938 56.18677902 1907.8643798828 57.03465271 2759.3444824219 58.9961853 5930.6206054688 59.01384735 17270.98046875 62.09001923 2189.4011230469 63.95295334 1951.0198974609 67.05535889 7970.4614257813 73.01174927 6726.4545898438 73.18985748 2342.5295410156 73.98332214 5548.7529296875 81.0710144 6705.2231445313 85.0118103 2736.3005371094 86.02478027 26973.080078125 87.99875641 2292.5310058594 89.25177765 2003.4381103516 93.07104492 8097.3500976563 99.08132172 3831.9501953125 101.0065689 6057.158203125 107.0866165 7586.6767578125 113.097229 38122.0234375 117.0709305 4162.6713867188 119.0866623 25924.896484375 120.0125198 361458.6875 121.1021881 5355.06640625 124.0353775 9492.8818359375 133.1022644 27686.158203125 139.1129608 8193.314453125 141.0743713 3831.693359375 143.0828094 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ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=25,33,45 RTINSECONDS=6.16 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=73 57.03458786 638447.5625 59.01385498 703730.25 65.03969574 26769.673828125 67.05536652 61904.7265625 71.01371002 24975.611328125 81.07093048 18656.794921875 83.05025482 55695.5546875 85.06589508 47242.84375 91.77079773 18368.6484375 93.07102203 232684.8125 95.05036926 30390.50390625 97.0658493 188643.515625 105.0710526 41351.546875 106.0433807 18781.794921875 107.0821304 30474.244140625 107.0866928 489018 109.0656204 19928.951171875 113.0972366 8263440.5 116.4869537 17483.650390625 119.0866089 58328.0546875 121.1023483 618521.0625 125.0971832 42032.44921875 127.1131516 27353.38671875 133.1022491 138022.6875 135.1180115 25810.263671875 137.0976715 35047.5625 139.1128845 2453637.25 141.0922546 50825.59765625 145.0810699 18433.36328125 147.1179962 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271.2073975 28739.75390625 273.2224731 2808204.5 299.201416 246774.5625 317.2123413 3589546.25 318.2156372 43104.87109375 END IONS BEGIN IONS SPECTRUMID=441 NAME=5S,15S-DiHETE (LMFA03060010) SMILES=C(O)(=O)CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=25,33,45 RTINSECONDS=3.1 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=78 50.50550461 1497.3771972656 50.62097168 1693.7504882813 52.25874329 1567.3049316406 57.03464127 17883.400390625 58.41288757 1466.2828369141 59.01390076 140673.5 59.12551117 1363.771484375 59.53971863 1498.4678955078 64.76609039 1854.6829833984 67.05541229 17039.482421875 69.03469086 5612.9311523438 71.0139389 26217.806640625 77.9721756 1392.8273925781 79.88801575 1539.5662841797 81.07106018 11142.256835938 83.05047607 3501.0559082031 85.06595612 4402.30859375 85.64850616 1487.6695556641 89.63854218 1615.4204101563 89.73544312 1640.8670654297 91.05531311 3014.8283691406 93.07111359 11974.775390625 99.08168793 11460.16015625 100.9336166 1971.3355712891 104.5181885 1678.3195800781 105.6558914 1850.6147460938 107.0867691 8319.359375 109.0660782 7664.0522460938 111.0452347 4254.833984375 113.097374 59104.76953125 115.0401764 336754.8125 117.0710449 5780.0708007813 119.0867615 70520.6953125 121.0657654 2425.6379394531 121.1024933 9497.8955078125 123.0818481 1854.6258544922 123.1180267 3541.4909667969 129.0559387 28469.248046875 131.0868378 5559.9516601563 133.1024933 2515.501953125 137.0971832 1563.1901855469 137.1339111 2367.1018066406 139.1133118 8058.1162109375 141.0560455 5408.4858398438 143.086792 7037.578125 145.1028137 2459.1030273438 147.1181946 6198.248046875 149.133728 27026.529296875 153.0557709 5116.1845703125 155.0711365 4299.9545898438 157.1026611 1650.1276855469 163.1131592 4824.9301757813 163.1493988 29473.802734375 165.1288452 2056.5766601563 167.0715332 2435.4897460938 171.6716766 1546.9808349609 173.1337128 181113.421875 175.1493225 21225.7578125 179.1438446 2828.3344726563 189.1655121 3116.0092773438 191.1443176 4516.5561523438 196.912323 1724.4429931641 201.1650391 273752.21875 203.1804962 6352.8569335938 217.1237335 12655.37109375 219.1757202 4066.943359375 227.1809235 5911.1772460938 235.1341553 32023.115234375 239.1656189 1782.1082763672 245.1912994 3566.1623535156 255.2120361 220817.40625 257.0619202 1609.0397949219 271.2071228 1604.9353027344 273.2227173 39103.8828125 273.2399902 3269.326171875 299.202301 7382 317.2125854 85310.796875 335.223175 49735.26953125 END IONS BEGIN IONS SPECTRUMID=442 NAME=LTB5 (LMFA03020010) SMILES=C(/C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O)=C/C/C=C\CC FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=25,33,45 RTINSECONDS=2.54 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=82 50.89781952 2119.2292480469 54.80428696 2005.6306152344 57.03458405 40116.9140625 59.01383209 559172.25 63.67527008 2152.5185546875 64.35174561 1914.1484375 65.03970337 8927.2451171875 69.0345993 43300.84375 71.01384735 222875.671875 81.07093811 14092.9609375 83.05027771 19818.287109375 85.06591797 13091.515625 91.05530548 3209.7863769531 93.0345459 18810.36328125 93.07107544 7261.5107421875 95.05027771 10442.055664062 95.08666229 2326.580078125 105.0709457 4896.0649414063 107.0502701 9490.3603515625 107.0866394 4357.0234375 108.0583038 2650.8828125 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26989.044921875 179.0714111 32902.5546875 181.0869293 45029.96875 182.5068359 1689.6678466797 187.0770416 1921.7215576172 195.1025696 432573.34375 196.105957 2154.3576660156 201.1649017 35097.43359375 203.1437225 2015.5401611328 205.0870667 33618.89453125 206.0950775 4107.1723632813 217.1593781 2214.4130859375 220.1098785 3738.3327636719 223.0981903 4096.642578125 237.1490326 2207.5190429688 243.175293 10106.888671875 253.1965485 10969.099609375 271.206604 29592.56640625 273.1862488 2037.3231201172 297.1850586 9117.7705078125 315.1776733 2655.8862304688 315.1965637 89801.3671875 333.2071838 259870.4375 334.2106018 2282.0642089844 337.219635 1967.3653564453 END IONS BEGIN IONS SPECTRUMID=456 NAME=16,17-DiHDPE (LMFA04000042) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/b7-5-,8-6-,13-11-,14-3-,15-12- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=30,40,50 RTINSECONDS=4.3 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=96 50.27437592 1592.5430908203 57.03456879 6238.4184570313 58.00603104 101783.4296875 59.01386261 112466.25 64.6864624 1689.8059082031 67.05545044 3254.4714355469 69.03456879 7203.9770507813 71.01385498 17259.51171875 71.05028534 1594.2595214844 71.16904449 1628.9136962891 71.95257568 1787.2712402344 73.02951813 131275.46875 81.0344162 1929.0667724609 81.07084656 3556.4445800781 83.05025482 9928.8701171875 84.02158356 3217.4479980469 85.02958679 6399.8505859375 91.00971985 1488.8026123047 91.05535889 2269.3911132813 93.07099915 5641.0302734375 95.05023956 8340.1142578125 97.02957153 1635.4440917969 97.06599426 9392.2431640625 97.86791229 1394.2941894531 99.04523468 6329.0073242188 99.08178711 4669.6435546875 99.92580414 10385.622070312 105.0709381 1856.5372314453 106.0426178 1777.3621826172 107.0502625 3711.4016113281 107.0866013 19678.91015625 109.0660095 18299.4765625 110.0373001 5158.2934570313 111.0453415 4630.8696289063 111.0815659 7366.0922851563 113.0609436 2166.9055175781 117.0711288 2124.6013183594 119.0504303 1573.8492431641 119.0868912 3516.5366210938 121.0660629 13270.286132812 121.1023712 19122.181640625 123.0815048 2618.978515625 125.0609818 5989.9208984375 125.0972443 2367.1003417969 127.0765152 74399.8359375 133.1022797 5988.7783203125 135.0817719 1840.1041259766 135.118042 29878.439453125 147.0816193 4409.8149414063 147.117981 6594.423828125 153.0921326 2451.4306640625 159.0817719 1676.5291748047 161.133728 14176.012695312 163.0763855 7770.142578125 173.1336212 4858.8022460938 175.1491089 1998.5861816406 177.0923004 3407.3312988281 179.1076202 4057.7998046875 181.1229553 2897.796875 184.8435364 1579.0234375 187.1483459 1828.0977783203 189.128952 3213.0446777344 189.1649475 80900.4453125 191.1079102 2028.4014892578 201.1654968 7471.5439453125 205.1234894 2482.4345703125 205.5179901 1589.3708496094 207.1385193 3227.6943359375 211.1492462 3769.1564941406 213.1281433 3203.8879394531 215.1437988 9682.712890625 217.1235809 3672.2995605469 217.1601562 4504.8818359375 219.1391144 5092.7797851563 219.1754456 5675.20703125 227.1795959 1754.3055419922 228.3941193 1805.5715332031 229.1600952 17572.80078125 231.1387177 5066.6840820313 233.1548004 245491.59375 235.1701508 3301.146484375 238.5133514 1612.8544921875 245.1551208 10687.197265625 247.170105 9362.794921875 255.1392822 2571.2944335938 261.1496887 3099.2958984375 263.1654663 10324.358398438 273.1499023 8222.833984375 274.1574707 11991.834960938 281.2279968 7464.6586914063 291.1604004 20054.8046875 299.2383423 5720.0600585938 325.2171936 6437.25 343.2269287 14988.046875 361.2376404 72222.828125 370.9405212 1629.9620361328 END IONS BEGIN IONS SPECTRUMID=457 NAME=16(17)-EpDPE (LMFA04000037) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30,40,50 RTINSECONDS=7.06 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=263 50.36642327 74.057510376 50.68532543 82.8606338501 51.05293117 70.1944503784 51.21114298 68.7971191406 51.3246652 67.9905548096 51.37349838 65.7562561035 51.56355036 78.2398910522 51.84650428 81.6981048584 51.85787417 69.5635910034 51.9078151 73.523399353 53.00101588 72.1066207886 53.38878599 75.0838241577 54.65366838 82.7474822998 55.09548969 78.75025177 55.33317941 78.3165817261 55.5948089 71.5192642212 55.73093835 66.2815628052 56.02507724 67.2399902344 56.4097356 73.871131897 57.03467818 667.7944335938 57.54892802 63.7956619263 57.74194111 72.8651046753 58.23593796 71.9029541016 58.9199613 79.221824646 59.01389653 14006.493164062 59.01548886 344.0289001465 59.45804832 68.5681228638 60.20411815 78.2027664185 60.32657884 72.4818496704 60.47597876 68.7525482178 60.58456476 70.1083068848 61.38160325 73.6376037598 61.43082908 79.8809814453 62.01218326 70.0765151978 62.04417266 69.0146102905 62.36827452 78.960319519 62.50021578 74.6090393066 63.88375049 79.0847244263 64.07443092 70.1914672852 64.49892616 67.3743515015 64.52622085 77.2658233643 64.63385626 70.9577560425 64.74780741 74.9381942749 65.12350557 68.9194869995 65.4042455 75.4816970825 65.73858542 72.3209075928 65.9878598 68.5984344482 66.0448113 64.5121154785 66.31672228 70.2267532349 66.49756039 71.9271240234 66.99912265 66.1269302368 67.05543436 374.6537475586 67.11443282 66.1321640015 67.50726192 67.1526565552 67.61716527 80.4394073486 68.3138763 65.4783554077 68.59811857 68.2766189575 68.76903121 76.7347183228 68.77396571 84.4801025391 69.03471743 1026.4434814453 69.09357606 70.2942657471 69.63920749 71.8071212769 69.77647951 65.5013198853 71.01397547 809.6286010742 71.13717679 73.1166229248 72.61152725 75.2654571533 73.21468237 66.4843902588 73.82329768 85.2461700439 74.451119 76.0158462524 75.35162918 73.1763839722 77.1891776 82.514289856 77.29425452 68.8521270752 77.44463319 76.7827606201 77.74375759 65.7539825439 79.08847518 87.8419189453 81.32913136 79.9781112671 81.42299175 79.8647689819 81.69818187 97.371307373 83.02420686 82.1336288452 83.05045239 139.2442626953 83.08052091 77.8673324585 84.5504199 85.1522293091 84.87967968 87.5173873901 85.25058541 68.1946716309 85.56621655 72.8931045532 85.60751765 73.0117721558 86.52134226 76.8299407959 87.1065685 84.8613967896 89.9384756 68.1910171509 90.80856237 74.2284164429 91.05581611 79.2772140503 91.65906266 71.2216644287 91.77874215 71.15990448 91.86122836 78.2262420654 91.93165667 227.3630218506 93.07104865 196.4835205078 93.07535378 67.6709899902 93.09764326 93.6077194214 94.5574432 71.9826660156 95.05042299 1120.7290039063 95.93451786 68.1162948608 96.08631469 66.0657196045 96.46180445 68.7937850952 96.95774607 77.4291687012 97.06602232 314.868560791 97.55722371 70.8876571655 97.8506424 75.0134506226 98.27629319 75.225440979 99.2993659 74.2276077271 99.46710594 68.0740814209 100.1941328 79.5859375 100.9336728 945.4514770508 100.9879147 60.9456214905 101.1764017 62.4298820496 101.1916074 87.46068573 101.2075717 70.1009368896 101.3002389 88.336730957 102.2658974 65.5962371826 102.3422427 70.0461044312 102.4880512 76.8878097534 103.8488538 69.6109390259 103.9315722 546.4712524414 104.1350597 70.9860687256 105.0712095 84.3885421753 105.9470907 80.3466720581 106.2546063 76.2834320068 106.8971462 76.089881897 107.0867938 786.354309082 107.4306985 79.9249343872 109.0661056 912.2076416016 110.4236786 76.0944137573 111.0817034 2530.900390625 111.7805613 76.7870254517 111.9236752 74.9360046387 112.3849856 73.1494216919 113.9443491 69.3995285034 114.3843249 65.9040908813 114.5680894 68.0153656006 115.9936916 87.3015060425 119.050366 310.5517883301 119.0867803 296.1273498535 120.3793228 71.5205764771 120.890158 80.3949050903 121.0447408 79.7088775635 121.0660712 5955.1708984375 121.1024485 806.7835083008 121.3806102 67.4076156616 122.648274 73.7895507813 123.8755494 64.4662322998 124.8819573 81.0592651367 125.0974954 212.358215332 125.2297445 70.9400024414 125.7619703 82.7539672852 125.9335812 65.565826416 129.2187893 71.8041534424 129.5905056 67.793510437 129.7759228 68.2930374146 131.3005461 68.9260253906 133.1024435 406.7473449707 135.1182279 806.4044189453 136.2773727 77.3756256104 136.4268235 68.7393112183 136.5674564 70.9873962402 137.0973781 619.3447875977 137.3313304 71.8029174805 137.6477611 71.7389984131 139.3244193 67.7121810913 139.624122 81.061630249 139.7549402 82.1480255127 142.9597292 82.0527572632 145.0660592 157.0569458008 145.7367684 85.3384170532 146.451998 76.4420166016 146.9237117 79.8677520752 147.0818533 2937.2287597656 147.1182307 1540.7110595703 147.9103776 77.1923980713 147.921541 1971.3062744141 148.7248538 67.5104293823 149.2184165 73.0063247681 149.9370986 1417.3577880859 150.2576624 72.3171234131 155.6037655 76.6459655762 156.6694599 80.0200500488 158.0557961 88.1441345215 159.119095 98.0046310425 159.5140082 70.2011566162 160.9349511 76.4524459839 161.1340086 310.7193908691 164.0391667 69.5406570435 166.6488487 67.4197921753 168.9037763 85.5841217041 169.3375547 67.8177871704 171.3385018 84.7360839844 171.4109327 67.7724304199 172.2761953 79.5368347168 173.133927 904.6346435547 173.8087523 90.0817871094 173.9721035 89.0696716309 175.5707786 79.9576873779 176.9875701 79.5611190796 182.1369832 68.9495315552 187.1494609 179.3696594238 187.5170164 82.4800796509 187.7296914 73.3050994873 188.1579152 72.5358963013 189.1651927 899.3269042969 194.0567285 74.4852371216 195.8766561 74.3847427368 196.2491818 82.2473373413 197.2599694 75.0774307251 197.5699158 67.2856445313 198.6449348 78.4753189087 201.1652111 1202.9163818359 203.1671265 72.8067245483 206.8980779 452.7586364746 212.3371561 75.3719863892 212.931609 78.7889862061 214.2806119 102.2115097046 215.1453671 151.6336975098 218.0228113 75.4900970459 222.5637818 86.9802932739 224.2482968 82.4657821655 227.1796753 80.4590454102 229.1597708 111.8796157837 233.1550398 2098.4045410156 235.6715065 69.0524139404 238.9808579 76.9896774292 244.6501862 77.0512008667 245.1549756 222.5528869629 247.1713695 235.0977325439 247.6411847 68.2444534302 248.3045108 74.2971801758 260.3499297 90.146736145 261.105057 75.3662185669 264.5113988 77.2456130981 265.3581002 79.5813369751 273.1505087 87.7223358154 273.431114 76.0906524658 273.9230439 72.6235275269 274.1581717 285.7028198242 281.2279824 913.4080200195 283.7948164 70.9290008545 286.4262144 77.5909729004 293.456742 73.1554946899 299.2379298 391.9723205566 302.2897105 78.4450454712 304.1161198 67.7526931763 309.2347871 92.5201263428 312.2478892 80.1056518555 320.6743342 75.6638793945 323.7362899 76.0730819702 325.217579 245.7143859863 326.7592191 76.369758606 329.5262597 107.1598205566 343.2275983 954.9661254883 353.6635505 68.9582443237 354.3205997 73.5128326416 354.9458828 70.6222305298 361.9334146 94.0603408813 362.8993032 85.3242492676 366.0544126 83.550567627 366.6089056 77.325012207 END IONS BEGIN IONS SPECTRUMID=443 NAME=LTC4 (LMFA03020003) SMILES=C(=O)(NCC(O)=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC FORMULA=C30H47N3O9S INCHI=InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 ADDUCT=[M-H]- PEPMASS=624.2960 COLLISION_ENERGY=25,33,45 RTINSECONDS=2.1 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=76 52.28863525 1631.6451416016 56.00913239 1746.6141357422 58.02983093 2931.724609375 59.58861542 1488.8702392578 60.41278076 1590.1024169922 66.03527832 1622.0433349609 68.94332886 1819.7990722656 73.25228882 1404.9410400391 73.63247681 1532.0427246094 74.0247345 25380.17578125 74.16696167 2049.5375976563 78.93921661 1485.9270019531 80.16999817 1690.2946777344 82.02994537 2174.935546875 84.04561615 1908.0061035156 86.02471924 12184.216796875 87.05649567 4784.5595703125 90.36257172 1885.6109619141 97.04074097 2503.1435546875 98.72467041 1461.6848144531 99.05636597 20791.73828125 100.004425 1958.5672607422 101.0721283 2408.8859863281 109.0774002 2069.3757324219 112.0406723 2854.7426757813 113.0427246 1992.2550048828 115.009697 4415.3012695313 115.0403061 6444.4204101563 117.8612595 1751.7388916016 123.056572 1864.7536621094 125.0356674 4207.6689453125 127.0513229 4446.2119140625 128.0353241 99461.171875 135.0566406 4819.3745117188 137.0722504 2425.7507324219 143.0462341 173186.375 145.0617981 10094.7890625 146.0459595 18623.7890625 153.0671082 7258.9809570313 155.0829773 2012.3687744141 160.0073853 8133.8803710938 160.0198975 4137.4311523438 166.098465 11045.043945312 167.0462341 8320.75 167.0825195 10563.047851562 168.7414551 1721.48828125 171.0412292 2927.3647460938 177.0337982 9070.2685546875 179.0461578 48725.7578125 181.0622101 6061.6591796875 184.1089172 3234.8452148438 185.056839 7708.3842773438 192.0782013 4034.6789550781 197.0569916 6796.6826171875 199.0728607 1606.6473388672 210.0884705 59932.515625 228.0990295 5053.6884765625 228.8222351 1795.1247558594 230.5236969 1571.2218017578 235.153183 3120.7021484375 236.0676117 2558.8989257813 254.0782623 81560.7890625 272.0889282 134449.125 288.0663147 4041.4936523438 289.2001038 3725.4594726563 290.3086853 1607.6950683594 295.7777405 1666.4638671875 306.0764465 18738.5859375 333.1888123 4322.5258789063 351.1988831 6252.185546875 361.7731323 1722.0463867188 477.2415466 2363.6591796875 508.2489624 9969.08984375 564.4779053 2059.9802246094 606.2840576 10645.443359375 624.2960815 31094.64453125 END IONS BEGIN IONS SPECTRUMID=445 NAME=11-HETE (LMFA03060085) SMILES=C(O)(=O)CCC/C=C\C/C=C\CC(O)/C=C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=30,40,50 RTINSECONDS=6.27 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=54 52.52343369 1635.2192382813 57.03462219 18663.8046875 59.01387405 147043.765625 59.83194733 1707.0897216797 63.22555542 1785.7266845703 69.03461456 7730.607421875 69.41593933 1563.8336181641 71.01390076 8124.8139648438 71.05032349 3211.7314453125 79.63302612 1678.5994873047 82.69754791 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1659.6186523438 275.2016907 5102.47265625 275.2378845 20373.08984375 283.2063599 2120.5881347656 291.2334595 8737.419921875 301.1960144 2371.7316894531 301.2176514 44882.33203125 319.2281189 168014.484375 END IONS BEGIN IONS SPECTRUMID=446 NAME=(+/-)14,15-DiHETrE (LMFA03050010) SMILES=C(/C=C\C/C=C\CCCC(=O)O)/C=C\CC(O)C(O)CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=30,40,50 RTINSECONDS=4.04 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=76 51.56678772 4021.1965332031 57.03462982 11901.390625 58.00608063 58949.30078125 59.01388168 263822.90625 67.05528259 7186.107421875 69.03462219 8792.130859375 71.0139389 18199.515625 71.74850464 3930.3884277344 73.02962494 27953.28125 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12332.872070312 187.1131287 7975.466796875 187.5345612 3586.9865722656 189.1286011 61411.328125 191.1084595 6969.1162109375 191.144516 10703.541992188 191.6863556 3619.1413574219 193.1233368 12991.856445312 193.1598206 10477.47265625 195.1398621 5329.0874023438 201.1285706 5041.7192382813 203.1442566 4733.58984375 203.1806488 13177.677734375 205.1237183 40949.5625 207.1391602 2141725.75 208.1425018 9662.69140625 209.155014 17239.86328125 219.1392059 82763.7265625 221.154541 7351.10546875 223.7102966 3804.455078125 237.1497955 110441.5546875 257.227478 61479.61328125 275.2383728 16280.279296875 291.2333679 4945.2915039063 297.1906128 3886.2722167969 301.2175293 92761.5078125 319.2045288 8196.845703125 319.2280884 144274.71875 329.4576416 3800.14453125 335.2229309 7230.2680664063 337.2388306 610988 END IONS BEGIN IONS SPECTRUMID=447 NAME=14(15)-EpETE (LMFA03000003) SMILES=C(CCC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C20H30O3 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2194.85546875 147.0820465 1491.9709472656 147.1182098 4641.3276367188 149.1339874 1859.0628662109 154.0349121 1512.1196289063 163.1498108 1583.1929931641 163.6203613 1628.6802978516 175.149292 4171.8608398438 178.0452423 1488.3029785156 179.1083679 1834.1472167969 182.7428894 1496.6979980469 189.1287842 2837.1271972656 194.2534943 1574.1188964844 201.1650543 1616.4763183594 207.1391754 30334.890625 219.1393433 4960.7084960938 221.15448 2351.9814453125 247.1348267 2547.3332519531 248.1422424 2658.6223144531 255.2129822 6739.0629882813 273.2223816 2370.0700683594 299.2027893 5769.7084960938 317.2124329 7858.9858398438 END IONS BEGIN IONS SPECTRUMID=458 NAME=17R-HDHA (LMFA04000072) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m1/s1 ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30,40,50 RTINSECONDS=6.03 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=97 51.1497612 1726.8918457031 54.0210495 1376.9877929688 57.03459167 9015.5048828125 59.01385498 207461.984375 62.61631393 1411.7054443359 62.78652573 1368.2680664063 65.0397644 4342.810546875 67.05538177 16230.293945312 69.03462219 20418.9765625 71.01390076 8596.509765625 71.0503006 1872.0543212891 81.0708847 1956.6994628906 83.05016327 10079.84375 91.05537415 5542.3505859375 93.03437042 1847.859375 93.07096863 12497.030273438 95.05020142 12122.698242188 95.08669281 1999.9110107422 97.0659256 26275.259765625 100.9340668 1876.8305664063 105.0709991 9176.595703125 106.0425491 5012.7802734375 107.0866165 28310.826171875 108.0752335 1582.271484375 109.0659943 6784.123046875 109.1023407 1687.9431152344 111.0815353 39836.34375 115.0553818 3445.3142089844 117.0708847 8679.353515625 119.0503616 6125.2314453125 119.0866547 20846.1875 121.0659409 89092.625 121.1022568 43128.19140625 123.0815735 4623.3256835938 123.2513428 1368.59375 127.0762253 1548.6397705078 131.0865021 2626.5773925781 133.1023102 32087.529296875 134.0736542 5092.5395507813 135.081543 2225.3156738281 135.1179504 25312.181640625 137.0970764 12873.40234375 143.0865936 6592.248046875 145.1022644 6613.1572265625 147.0816956 16160.203125 147.1179962 81615.6640625 149.0971832 3454.6728515625 149.1336517 7718.1416015625 151.1127472 3643.2353515625 152.0842285 2271.2067871094 153.0922699 3578.0029296875 159.1177979 13018.806640625 161.0968475 2092.2231445313 161.1333923 10334.38671875 163.0763245 6383.140625 163.1134186 2955.2495117188 167.1079102 5369.8662109375 171.1180267 1906.9487304688 173.1335602 71653.796875 175.1128387 4957.08203125 175.1491699 13090.40625 177.0923157 2901.060546875 177.1290894 2356.26953125 185.1335602 3616.619140625 187.1493835 8621.5615234375 189.1647034 7068.4379882813 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73.0970458984 71.87657825 67.8950805664 72.25444242 73.7844619751 72.30395005 75.0612869263 72.80194329 66.5177154541 73.210189 74.57006073 73.30885046 62.272277832 73.71713959 69.3633956909 75.287487 71.200668335 75.48518836 69.7960739136 75.70391143 68.731338501 75.73471585 61.4404525757 75.97021427 62.50050354 76.28645777 59.6939201355 76.81784708 68.1829528809 76.82151292 74.9547958374 77.76270606 66.4562301636 77.84548818 68.5676345825 78.37547616 64.4469528198 79.01454503 65.3972702026 79.87749451 68.2713394165 80.60656498 65.4095458984 81.70325442 68.1213150024 82.16092734 64.6227722168 83.05036652 1116.2829589844 83.4161862 74.5877609253 85.51762757 63.6928024292 86.28666081 71.5844345093 86.88789747 69.1416091919 87.04535401 427.5009460449 87.11483325 68.3559799194 87.59464891 69.5824127197 88.3679858 70.7813491821 90.3479344 63.8469467163 90.51924387 64.4433364868 90.72541367 61.8921852112 91.05542683 224.9340820313 91.931598 250.3196716309 91.98425371 66.7019119263 92.02454358 72.6517791748 92.1875577 69.061958313 92.27304599 69.3364486694 92.68315592 61.8003540039 92.73886358 64.9456176758 93.07105705 908.4059448242 94.84718804 66.6525878906 95.43439184 71.875038147 95.6391264 77.1449203491 95.68700601 80.2875442505 97.0660013 4760.2416992188 97.14482345 64.1505432129 97.4619505 77.3831329346 98.74621769 64.6211624146 100.4247747 84.9070968628 100.5501219 62.5226860046 100.9288335 75.2470397949 100.9338998 750.7813110352 101.5605536 63.8837509155 101.7259614 59.0891609192 101.8678701 63.844039917 101.9336864 72.4710769653 102.9328758 78.0389633179 103.0871439 64.9440383911 103.9315827 570.7172241211 104.9207654 63.8745193481 105.0711969 415.7516174316 106.1402037 64.0727386475 106.3702781 62.2779121399 106.9062607 65.8081130981 107.0867416 3358.1840820313 111.0814769 91.2684783936 114.9910511 64.4137191772 115.0556632 178.2416534424 115.921259 60.490272522 116.237874 73.3016204834 117.0713327 200.0223693848 117.8587897 63.2602348328 119.0868262 1434.3863525391 119.6979544 65.8102493286 120.890628 66.1051101685 120.9258405 82.8662414551 121.0663415 76.4457092285 121.102584 1939.0076904297 122.0164135 63.6088447571 122.4326058 63.6524124146 122.7685343 69.0687561035 122.8941345 68.7228469849 123.0818148 2245.1770019531 123.7738816 60.2892456055 123.8840639 66.1857681274 124.1523079 73.6281356812 125.3840753 64.9480133057 127.3560568 73.8449630737 128.4827377 60.1924629211 129.1954894 65.4120483398 130.7595075 68.4558334351 132.6053923 68.0097579956 132.935274 92.8638076782 133.1025229 4138.830078125 135.1181534 1207.9306640625 137.0138134 72.9836502075 138.0381179 67.6874389648 138.6095214 69.4334793091 139.5911255 74.0130004883 141.1992098 70.8035964966 141.6543102 68.2140731812 141.6967755 80.4867706299 141.9605709 69.6253051758 143.7420643 69.9935455322 145.1027277 335.6170043945 145.5368713 66.6213150024 145.9075738 70.794670105 146.9232545 82.5084533691 147.1182697 1529.7631835938 147.9214806 2346.5759277344 148.9189079 151.8636474609 149.0972434 99.1959533691 149.1338965 184.0019226074 149.9372199 2187.3012695313 152.7064144 73.9993972778 152.751348 73.0501022339 156.9311641 74.1571426392 157.1626665 63.5892562866 157.402032 67.3257675171 157.9343525 69.6044082642 158.6514019 70.6326522827 159.1180881 1310.7381591797 159.2556941 67.2595748901 159.2781899 64.5530090332 160.1700769 66.9361114502 161.1337035 606.1631469727 162.2087733 78.7437744141 163.0766563 253.9514312744 164.3626684 73.7691116333 164.5344417 71.9039840698 165.952337 70.244972229 167.9978893 62.7331123352 169.1018345 69.97240448 170.4846563 68.221534729 171.4095209 66.0380096436 173.1339181 758.5756835938 174.2379339 77.5146560669 175.1493357 280.9394226074 177.2384679 69.0660934448 177.4286111 67.4854125977 181.1214483 63.2272796631 181.729831 77.0151748657 185.1344177 71.2684631348 185.363425 59.6847648621 185.756657 68.5152816772 187.1494141 1245.6617431641 187.7540822 65.3780975342 188.4698985 66.5735244751 189.1651967 84.6744918823 193.4832515 64.3468856812 195.3683448 70.0182952881 196.2915135 90.1881942749 196.630907 71.0667877197 196.7784567 67.7631530762 197.8968567 66.1975326538 198.9335236 82.8993988037 200.9563552 65.1784896851 204.9477955 74.6692504883 206.6654141 74.6151809692 206.8976853 290.1946716309 211.9534268 64.8331222534 212.8803642 67.0184249878 213.1646657 80.3386993408 213.4034306 70.3885421753 214.0150195 61.944694519 216.5999117 66.7896957397 217.2231054 61.7674942017 217.4003639 58.4084091187 218.6092962 78.8633728027 227.1806991 963.9862060547 227.9288144 79.7922058105 229.7346652 70.3503036499 235.4149161 67.5778656006 239.3870048 68.8505477905 239.8038337 70.1614456177 241.1964161 2758.2468261719 243.2105715 76.3193054199 245.191451 69.4336242676 247.7480659 69.4570617676 250.3010886 62.2178153992 250.3797241 71.0889434814 251.8826526 69.6959686279 253.1979444 78.1388549805 254.2065718 65.0607376099 257.667124 63.2762527466 258.0505188 70.883392334 260.5680275 76.3297195435 261.5918156 71.3201141357 263.8163051 62.1530952454 268.6135414 69.7080154419 268.8038214 67.639503479 273.6702828 68.5302124023 276.6315098 69.2915420532 281.2279356 2424.8701171875 282.0124143 66.8010635376 285.1863804 726.4484863281 286.4534221 76.5091171265 287.2012007 185.7432861328 288.1732122 65.9618377686 288.443008 61.0015335083 289.325086 73.8986740112 294.0275533 62.4632263184 298.7569984 66.6895904541 299.2387504 3094.8464355469 300.3598736 63.2544441223 301.3676388 64.6621246338 308.4799837 66.4404296875 312.2795174 71.6968688965 313.1803491 64.2550735474 313.611677 76.005821228 316.2434101 65.9563674927 317.5747512 64.6451644897 324.0214239 68.1504898071 325.2184025 696.315612793 329.298436 70.5630569458 332.7625236 63.3378639221 332.8343323 64.7805786133 343.2274329 1988.0183105469 352.4409598 61.9045028687 357.2232439 65.476020813 366.5472119 72.3539505005 END IONS BEGIN IONS SPECTRUMID=460 NAME=(+/-)-20-HDoHE (LMFA04000033) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30,40,50 RTINSECONDS=5.78 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=94 54.20161438 1442.2790527344 55.01898193 3474.6496582031 57.03461456 29393.759765625 57.0363121 2400.4821777344 57.78104401 1673.4049072266 59.01387405 197541.296875 59.97267151 1678.8969726563 61.94652176 1836.1982421875 64.36164856 1513.0759277344 65.03977203 4749.0234375 67.05536652 20932.73828125 67.05718231 1824.7191162109 69.03477478 6665.7666015625 71.0139389 10413.362304688 71.05027008 126563.2578125 81.03460693 2016.3372802734 81.0711441 5538.19140625 83.05036926 6732.7075195313 85.06611633 1844.3839111328 85.44920349 1481.9361572266 85.72032928 1804.0874023438 91.05521393 8318.578125 93.07096863 22755.30859375 93.07395935 1888.9632568359 95.05054474 1744.8775634766 95.08676147 1883.1317138672 97.0659256 35727.609375 100.9337692 2224.568359375 105.0711136 18585.556640625 107.0866928 63021.0859375 109.0661926 3171.5385742188 111.0817947 2883.4052734375 113.0611725 2360.4741210938 115.0556488 7216.5961914063 117.0711594 8336.5771484375 119.0867386 26261.76171875 121.0660782 3875.02734375 121.1023788 33791.2265625 123.0816422 8226.7783203125 129.0713806 1960.8833007813 131.0870972 6603.751953125 133.1023712 139008.921875 135.0820618 2213.6789550781 135.117981 37963.93359375 137.0974274 2601.2692871094 143.0868683 8554.0908203125 145.1023712 11209.15234375 147.1111298 1164.921875 147.1180573 31601.49609375 147.1249542 2308.302734375 147.9213257 2249.4621582031 149.0974884 3614.2058105469 149.1338043 10093.629882812 149.9373932 4295.8442382813 151.1134338 1659.3325195313 153.0921783 3016.3227539063 158.1101379 2079.0935058594 159.0809326 1812.4564208984 159.1180878 28137.697265625 161.1336517 17476.94140625 163.0767059 4436.3857421875 163.1493683 3489.1594238281 167.1085052 1884.7169189453 169.1023865 2701.5991210938 171.1183472 5073.2602539063 173.1336365 27573.314453125 175.1491394 14183.703125 181.1235352 2009.4876708984 185.1344604 3689.1384277344 187.1492767 48404.8046875 189.1654053 7277.7944335938 193.1237488 1925.0183105469 199.1493988 8837.8603515625 201.164566 3216.810546875 207.1393738 7016.9975585938 213.1647644 8880.50390625 215.1811066 2972.1943359375 227.1805725 26691.0390625 241.1963501 95894.140625 245.1919098 5049.5415039063 247.1705933 3293.7102050781 253.1961975 2876.2390136719 265.181488 2542.1984863281 267.1764526 2265.7529296875 269.1914062 2322.5493164063 271.1707764 4368.8022460938 271.2073059 2269.6921386719 281.2276917 94178.3828125 285.1864624 33953.109375 287.2023621 6175.216796875 299.2383423 46799.1796875 307.2088318 2030.6297607422 325.2175293 34295.27734375 343.2270203 37333.70703125 END IONS BEGIN IONS SPECTRUMID=933 NAME=12-HETE (LMFA03060088) SMILES=C(/CCCC(=O)O)=C/C/C=C\C=C\C(O)C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.8 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=57 59.2 9285.7143 81 5000 107 18571 108.7 2857.1429 116.8 3928.5714 133 3928.5714 135 32500 138.8 16786 141.2 11429 145.1 3571.4286 150.9 4642.8571 152.7 5000 153.2 7500 154.8 4285.7143 161.3 5000 163.1 48214 164.8 3571.4286 165.3 3928.5714 166.7 3928.5714 166.9 4285.7143 167.2 5000 171.1 2857.1429 177 5357.1429 179 279640 180 8214.2857 181.1 3571.4286 189.2 4642.8571 193.2 5357.1429 203.3 22143 207 12500 208.1 80000 215.1 7142.8571 221 3571.4286 229 8928.5714 232.6 5714.2857 233.1 3928.5714 235 3571.4286 235.2 2857.1429 237 33214 239 4285.7143 239.7 4642.8571 240 3571.4286 247 2857.1429 254.9 4285.7143 255.2 3571.4286 257.3 103570 258.9 8214.2857 270.8 3214.2857 271.1 5714.2857 275.1 15000 278.9 13214 282.8 3214.2857 283 3571.4286 291.2 6785.7143 299.1 19286 301.2 88929 319.3 126070 END IONS BEGIN IONS SPECTRUMID=449 NAME=(+/-)-4-HDoHE (LMFA04000024) SMILES=C(CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30,40,50 RTINSECONDS=7.1 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=77 52.83645248 2999.3239746094 55.01895905 15763.329101562 57.03292847 5145.6567382813 57.03461456 83585.9296875 59.01387787 16600.791015625 63.05715561 3163.2346191406 65.03965759 4177.6469726563 66.48866272 3122.1125488281 67.05538177 25466.037109375 69.03466797 29053.25390625 71.05029297 930580.4375 73.0295639 11619.018554688 76.55128479 2590.0637207031 81.03468323 4042.5881347656 83.01383972 9334.2099609375 83.05029297 76691.6640625 91.03139496 2512.9099121094 91.05542755 2750.525390625 93.07102203 51308.40625 95.05031586 8673.875 97.02953339 69547.3203125 97.06597137 62201.84765625 99.00893402 9962.1142578125 99.09620667 2865.4877929688 101.0244751 1192615.5 105.071167 6682.2265625 107.0502014 3140.9504394531 107.0867615 38338.99609375 107.2533035 2780.8400878906 109.0658798 10506.602539062 109.1025009 3978.1984863281 110.0373383 7813.3403320313 111.0816116 23086.62890625 111.1791382 2810.7482910156 115.0401611 342558.4375 117.0711365 4694.876953125 119.0866241 21141.712890625 121.1023865 88556.6953125 123.0817337 16600.875 127.0401993 21553.51953125 131.0868073 3710.6372070313 133.0661774 3494.3317871094 133.1024017 236306.703125 135.1180573 80224.34375 136.0532074 5564.2373046875 137.0973511 8975.8095703125 147.0816498 5087.0932617188 147.1182709 16902.318359375 147.9217072 2838.9125976563 149.0606995 3465.4729003906 149.0973206 4108.4526367188 149.1336823 19697.990234375 151.1128693 3731.3413085938 159.1179504 5485.7299804688 161.1337433 36875.37109375 162.0686798 3880.4760742188 163.149704 4186.8310546875 173.1245422 5708.8701171875 173.1336365 73871.5546875 175.1490631 15968.736328125 185.0955505 2887.1513671875 187.1490631 7621.8950195313 189.1653137 13846.466796875 193.7529449 2967.2229003906 198.8326874 3039.458984375 203.1806488 3482.3493652344 214.9896088 2667.1398925781 215.1806488 23941.61328125 217.1964111 6170.0483398438 227.1807098 15252.373046875 241.1963196 28357.73046875 243.2116241 6500.9350585938 281.2276917 96410.6640625 296.3681641 2771.8427734375 299.2383423 37649.37109375 325.2179565 31326.42578125 343.2272034 60219.09375 END IONS BEGIN IONS SPECTRUMID=450 NAME=5-HETE (LMFA03060084) SMILES=C(O)(=O)CCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=30,40,50 RTINSECONDS=6.91 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=54 53.08237076 1419.7564697266 56.87906647 1652.7233886719 57.03458786 60096.984375 58.26058197 1546.6510009766 58.38381195 1614.1304931641 59.01386261 384932.75 67.05536652 5928.857421875 69.03462982 5374.708984375 71.01386261 26639.732421875 71.05030823 3151.5361328125 75.63734436 1421.5364990234 76.28754425 1631.8083496094 83.05042267 3675.6000976563 85.06595612 5384.6416015625 93.070961 4593.8017578125 100.9708557 1627.5113525391 105.0711746 1703.6862792969 107.0868683 3781.4873046875 111.0451736 4764.978515625 114.2720032 1595.9312744141 115.0401154 498501.25 116.0434418 1600.6925048828 117.0708847 3764.2465820313 119.0867691 1713.2609863281 127.1129684 2767.8037109375 129.0557709 21097.638671875 129.0842285 1532.1779785156 131.9443512 1696.6606445313 135.1179352 3076.9709472656 136.8948517 2355.7458496094 137.1334839 2687.82421875 137.6502838 1483.0009765625 138.5449066 1652.4619140625 139.9079437 1870.9833984375 141.0558319 4150.44921875 149.133728 6687.3227539063 163.1492462 10148.161132812 175.1495972 2098.9548339844 177.1649475 15203.560546875 186.7612152 1664.1163330078 203.1805267 111811.734375 205.1963196 3454.8493652344 215.180481 4542.9848632813 223.1704407 1999.6021728516 229.1959534 12196.948242188 247.2070007 5259.427734375 255.2131653 2060.2487792969 257.2276306 122878.890625 259.2062073 2068.7963867188 271.2064514 2749.3200683594 275.2376709 4605.9311523438 282.4056702 1848.0804443359 301.2175598 96275.390625 319.2280884 58298.43359375 END IONS BEGIN IONS SPECTRUMID=451 NAME=8S,9R-EpETrE (LMFA03080019) SMILES=C([C@H]1O[C@H]1C/C=C\CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-/t18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=30,40,50 RTINSECONDS=7.38 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=40 51.32200241 1391.4466552734 57.03466797 6702.3510742188 59.01386642 58553.7109375 64.55172729 1456.453125 67.05548859 2421.3601074219 69.03463745 125556.0546875 71.01400757 3911.8083496094 81.54871368 1808.2109375 83.0503006 1732.2687988281 95.05039978 3405.7919921875 109.0658493 9434.310546875 111.0816574 7191.4853515625 123.0815811 30014.24609375 125.0974884 2465.9821777344 127.0765076 47599.42578125 127.1128922 1982.9604492188 133.970871 1501.1588134766 139.0766602 7865.9682617188 139.908432 1922.1832275391 147.6778259 1469.7490234375 149.0610657 1622.4234619141 151.1497192 4300.271484375 155.0716705 22735.43359375 161.1334229 1902.5915527344 163.1493835 21411.212890625 167.0715027 15007.743164062 168.0796509 1826.3674316406 171.102829 2287.7016601563 179.1440125 11732.653320312 191.1439209 3180.5930175781 203.1809387 10618.56640625 221.1909485 1882.6254882813 229.196106 6819.5649414063 255.2118225 1744.8229980469 257.2276611 19040.271484375 257.2437744 1823.7098388672 275.2384033 4583.4047851563 284.9068909 1413.3563232422 301.2174683 9013.4013671875 319.2283936 18827.666015625 END IONS BEGIN IONS SPECTRUMID=452 NAME=8-HETE (LMFA03060086) SMILES=C(=C/CCCC(=O)O)/CC(O)/C=C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=30,40,50 RTINSECONDS=6.53 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=74 56.28025436 2344.6662597656 57.0345726 18392.556640625 57.06403732 2408.9064941406 59.01387024 118704.8203125 65.03975677 3624.3347167969 67.05535126 6718.5366210938 68.44981384 2172.7390136719 69.03465271 11285.463867188 70.96937561 2172.5495605469 71.01387024 9615.697265625 83.05040741 15375.092773438 85.25083923 2084.12890625 88.28569031 2252.7468261719 91.05529785 2608.3913574219 93.07103729 3888.1511230469 95.05068207 3081.5563964844 103.47612 2213.3681640625 103.9472809 2423.4345703125 105.0709305 5002.94921875 106.0426254 2930.0895996094 107.0503235 2845.9294433594 107.0867004 8382.8583984375 109.0659256 44963.65625 110.7599258 2343.9931640625 111.0451279 20086.236328125 111.081604 155942.34375 111.8195343 2156.7463378906 117.0710678 10074.43359375 121.1021881 5271.9096679688 125.0971298 10631.333984375 127.0765305 301627.34375 127.1130371 5115.6796875 133.1024475 3214.5510253906 135.118103 5109.3608398438 137.060791 39620.8203125 137.1332245 2425.7233886719 149.133606 6945.25 149.6620789 2107.9558105469 151.1129913 2705.1193847656 151.1495361 2752.1984863281 155.0714874 699052.5 161.1335297 2646.6513671875 163.1493073 742220.4375 164.1534882 3446.19921875 169.0871887 3140.2990722656 171.1026154 9228.5390625 175.1492767 3305.9111328125 177.164917 9725.2939453125 181.0872345 6559.912109375 188.6527557 2053.3813476563 189.1647491 6191.7143554688 191.1439819 21817.486328125 203.1688232 4766.619140625 203.1806488 87123.6015625 207.1756744 9742.482421875 213.4670868 2346.3208007813 215.18013 7295.0224609375 221.1912842 4057.525390625 223.170578 5209.0551757813 229.1963806 17046.86328125 247.2063904 3297.1513671875 255.212265 4653.7451171875 257.2276306 295338.0625 271.2071533 7343.4594726563 273.22229 3116.76953125 275.2012329 4885.5297851563 275.2384644 32366.486328125 283.2069702 8776.685546875 289.2168884 2698.9406738281 291.2330627 9723.92578125 294.4364624 2175.7521972656 301.2175598 274340.5 301.5935974 2142.6682128906 319.2280579 141409.890625 END IONS BEGIN IONS SPECTRUMID=453 NAME=(+/-)11,12-DiHETrE-d11 (LMFA03050033) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C(O)C(O)C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H23D11O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=348.3075 COLLISION_ENERGY=30,40,50 RTINSECONDS=4.36 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova 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64.7191848755 50.96479119 63.1259613037 51.08002936 82.5383605957 51.34647857 63.4919815063 51.85480379 70.0767669678 51.87314764 65.2016983032 52.83937797 65.3467712402 53.00483278 60.8596382141 53.15061135 55.3498344421 53.62763938 63.2572822571 53.67159048 67.7997283936 53.9887437 71.9619369507 54.42352813 62.073184967 54.53266749 67.9713516235 54.55269162 62.4483108521 55.12050438 68.1815872192 56.06941474 66.4614868164 56.07693337 67.2712020874 56.09756671 77.5749053955 56.58833369 69.7780227661 56.68078947 63.9557685852 56.96623363 67.2652664185 57.03495084 60.6335525513 57.60168971 63.1589126587 57.94923669 67.2046585083 58.04106009 83.3359451294 58.71319492 64.9056015015 58.95674252 62.2222442627 59.01386785 14383.342773438 59.25926157 62.8629074097 59.6428394 72.5945053101 59.69317663 68.0468215942 59.8055954 68.8360900879 59.88730866 66.9852294922 60.02016449 307.2079162598 60.24264713 63.586681366 61.18204266 61.1548233032 61.29153817 63.3504257202 61.33427072 58.9594573975 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SMILES=OC(=O)CC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CC FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2280 COLLISION_ENERGY=30eV RTINSECONDS=17.41 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=79 57.0346 2300000 59.0139 10000000 65.0397 180000 67.0554 3700000 69.0346 3800000 71.0139 600000 71.0503 470000 81.0346 42000 83.0504 1100000 85.0296 88000 91.0555 400000 93.0347 240000 93.071 1500000 95.0503 12000000 95.0564 89000 95.0867 480000 97.066 430000 105.071 490000 106.0427 140000 107.0502 96000 107.0867 1100000 108.0584 200000 109.066 440000 111.0817 56000 117.0711 88000 119.0867 8900000 121.0659 140000 121.1024 49000000 131.0867 940000 133.0921 100000 133.1024 11000000 133.1118 55000 134.0735 120000 135.0817 250000 135.1181 8300000 143.0864 130000 145.0661 58000 145.1025 890000 146.9613 25000 147.0818 880000 147.118 2900000 149.0851 140000 149.0973 16000000 149.1065 120000 149.1217 190000 149.1336 13000000 151.1127 140000 159.118 220000 161.1336 690000 163.0766 1000000 165.078 170000 165.0921 12000000 165.1287 230000 166.1 370000 167.1077 280000 173.1336 2500000 174.956 44000 175.1494 680000 176.0844 1000000 177.0927 42000 177.1287 1700000 187.1493 190000 189.1651 460000 191.1444 640000 193.0871 4300000 193.1603 88000 194.0949 4400000 203.1441 170000 206.898 53000 209.0822 310000 209.1184 210000 226.0848 880000 227.1807 3400000 245.1913 990000 253.1963 480000 281.2275 7200000 299.2384 1100000 325.2178 1100000 343.2285 1400000 END IONS BEGIN IONS SPECTRUMID=461 NAME=6-trans-LTB4 (LMFA03020013) SMILES=C([C@@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O)/C=C\CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=30,40,50 RTINSECONDS=3.15 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=38 51.63124466 1466.8366699219 53.02616119 1399.6645507813 53.44898987 1547.0393066406 57.03466034 3860.0966796875 58.08212662 1291.3962402344 58.6439476 1551.2528076172 59.01383209 59605.46484375 59.83603287 1438.7377929688 64.74633026 1470.9230957031 69.0346756 4559.1049804688 71.01384735 18286.1015625 71.01584625 1476.7606201172 80.92844391 1656.6096191406 85.26205444 1457.6185302734 93.03479767 2273.1928710938 104.120575 1512.4957275391 107.0503616 2867.2514648438 108.9979172 1455.9173583984 109.0659332 4362.2509765625 119.0503922 1644.8122558594 123.0816574 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Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=83 52.92396545 1851.68359375 57.03460312 13174.729492188 58.00603867 99728.3984375 59.01386261 98693.9375 59.01577759 4031.7026367188 60.99313354 8637.7666015625 62.25866699 1608.6711425781 67.05541992 8529.142578125 69.03455353 5890.4580078125 71.01389313 13728.169921875 71.05042267 2899.4938964844 72.99317169 42463.484375 73.02953339 330633.15625 80.02681732 2802.5517578125 81.03448486 3238.541015625 81.0708847 2751.8093261719 83.05028534 7560.1928710938 84.02172089 2898.1215820313 85.02953339 7053.6010742188 85.06603241 1903.1862792969 85.80979156 1811.9440917969 87.04521179 6003.6274414063 91.05523682 8496.9384765625 93.03462982 2931.5390625 93.07102966 4880.6694335938 95.05026245 13798.803710938 97.06591797 143112.59375 99.04512787 12422.494140625 99.08146667 13835.262695312 107.0503464 6969.8671875 107.086731 19970.279296875 109.0659409 265233.34375 111.0451202 6875.7744140625 111.0814438 3186.4033203125 113.0608749 507315 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3311.8732910156 245.19133 6712.3276367188 247.1703491 2213.3571777344 264.8940735 1492.8480224609 281.2276306 28389.068359375 299.2383423 12949.395507812 319.9155579 1876.1372070313 325.2177429 4999.0649414063 343.2275085 18629.3046875 346.3887024 2102.2573242188 361.2377319 97130.609375 377.3251343 1771.2536621094 END IONS BEGIN IONS SPECTRUMID=463 NAME=LTB4 (LMFA03020001) SMILES=C(=C/CCCCC)/C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=30,40,50 RTINSECONDS=3.31 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=79 57.03299713 1881.3376464844 57.03461838 66407.5546875 59.01389313 855234.9375 61.07280731 2304.677734375 65.03977203 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165912.6875 END IONS BEGIN IONS SPECTRUMID=464 NAME=Lipoxin B4 (LMFA03040002) SMILES=C(/C=C/[C@@H](O)CCCC(O)=O)=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=30,40,50 RTINSECONDS=1.72 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=115 56.60729599 1628.4534912109 57.03462219 53106.80859375 57.64138794 1549.7237548828 58.00616837 1540.6597900391 59.0138855 388800.875 60.2227478 1585.5327148438 65.03975677 3397.9128417969 67.05529022 5198.7021484375 69.03465271 92377.40625 70.65196228 1580.5491943359 71.01391602 101262.96875 71.0503006 6308.4697265625 81.03478241 2133.4926757813 83.05026245 44691.84375 85.06593323 14539.135742188 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INCHI=InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=30,40,50 RTINSECONDS=2.44 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=112 52.10671616 10793.119140625 55.4188652 11555.668945312 57.03456497 160222.359375 57.8791275 11586.819335938 59.01385117 430525.0625 59.01574326 21800.88671875 65.03964233 78792.53125 66.34067535 11035.909179688 67.05323792 21915.298828125 67.05535126 268883.59375 78.86973572 13643.126953125 78.99906921 11919.619140625 80.02687073 27618.181640625 81.03469849 60472.8984375 81.07096863 35079.5859375 81.61758423 12078.455078125 83.05029297 53388.2890625 85.02957153 17892.1015625 90.9677887 12339.588867188 93.03457642 30143.12109375 94.04245758 11649.833984375 95.05025482 169080.609375 96.56320953 12345.530273438 97.06591034 30160.833984375 99.0582962 11013.580078125 101.9057159 11097.512695312 106.0424194 89347.2421875 107.050209 202966.984375 109.0659332 502475.75 111.0817032 70957.640625 113.097229 918017 119.0501556 30512.53125 120.0581055 16783.107421875 121.065918 201366.296875 122.0380173 11722.966796875 123.0816193 51437.6484375 125.0606537 13910.465820312 126.0316849 11678.51171875 127.0765076 15992.166015625 130.3205719 14986.893554688 133.0660706 18143.626953125 134.0736847 23275.736328125 135.0815735 350501.34375 137.0972595 96225.1953125 139.1127625 16438.21875 139.8565826 10375.66796875 145.0657806 26137.521484375 147.081665 41111.22265625 148.0896454 12914.708984375 149.0969696 14973.4765625 149.1338043 12923.806640625 158.0735779 32861.328125 159.0817566 125023.4375 160.0896759 55266.42578125 161.0972595 173225.859375 162.1051941 12306.034179688 163.112854 234868.5 163.1493073 27919.169921875 165.1283875 12219.129882812 171.0818481 20047.365234375 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12622.372070312 253.1962891 44128.95703125 255.1766052 14522.903320312 269.1915588 76256.5390625 269.2075806 13530.426757812 271.2067871 3517669.5 272.2106934 27063.4453125 289.2171936 55433.63671875 291.1966858 13438.994140625 297.1860657 63939.515625 315.1966858 778789.75 333.2072449 851807.9375 342.746582 12959.224609375 352.592041 12530.015625 END IONS BEGIN IONS SPECTRUMID=466 NAME=12-HETE (LMFA03060088) SMILES=C(/CCCC(=O)O)=C/C/C=C\C=C\C(O)C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=35,45,55 RTINSECONDS=6.44 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=59 52.1590004 1521.1995849609 53.5746994 1711.0606689453 57.03464508 5343.6323242188 59.01387024 209854.140625 65.03960419 1886.6607666016 67.0553894 8379.7763671875 69.03465271 21243.654296875 71.00000763 1512.6208496094 71.01397705 9018.23828125 81.07106781 4757.734375 83.05029297 8297.0087890625 90.71285248 1481.4818115234 95.05028534 2353.5476074219 105.0712891 3687.7790527344 107.0866928 29064.173828125 108.0582733 3043.9194335938 109.0659485 3774.5654296875 117.071106 4535.3623046875 119.0867844 7135.4760742188 121.0659714 1996.3854980469 121.1022415 3398.3527832031 125.0608978 1467.9923095703 133.1024628 3140.9719238281 135.0818329 2578.6486816406 135.1180267 29758.9296875 139.1128235 16544.154296875 139.9081573 2995.1284179688 145.1023865 5201.09375 149.1334381 2701.8459472656 153.0920868 3637.1887207031 153.1286621 17517.3046875 155.1087646 1439.9864501953 161.0974731 9240.669921875 163.076767 4084.1437988281 163.1129456 29181.58984375 163.149353 8588.146484375 165.0922394 1799.3536376953 166.6279755 1452.9088134766 177.0921173 8577.330078125 177.165329 3073.138671875 179.1078796 113984.640625 179.1443176 2978.5439453125 180.1158905 4528.5532226563 181.1234741 10015.514648438 189.0923615 2234.1528320313 189.1650848 7459.3833007813 203.1806183 33418.8359375 207.1023865 7768.4096679688 208.1104584 13153.234375 215.1808167 3608.3271484375 223.1704254 2315.7055664063 229.196228 20049.296875 257.2275391 68154.625 275.2377625 8838.3447265625 283.2070312 5554.7700195313 291.2330322 2922.9206542969 301.2176514 50125.9140625 317.0521851 1637.9942626953 319.2282715 32054.185546875 END IONS BEGIN IONS SPECTRUMID=467 NAME=(+/-)-15-HEPE (LMFA03070032) SMILES=C(CCC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=35,45,55 RTINSECONDS=5.02 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=52 54.3367691 1337.0344238281 59.01388931 49801.17578125 59.85601425 1868.681640625 62.05079651 1376.69140625 66.20072174 1454.8623046875 67.05545807 1978.6527099609 69.03464508 2706.9013671875 71.01394653 3507.4233398438 77.56648254 1385.8729248047 83.05039978 2220.1892089844 87.07119751 1511.9812011719 93.07112122 2176.1875 95.05033112 2384.0004882813 95.60342407 1559.6126708984 96.72769165 1574.0258789063 97.06608582 4402.5346679688 101.3224335 1347.1098632813 107.0868454 3311.6772460938 111.0817108 7338.9287109375 112.9857254 2931.9545898438 116.4865952 1815.2357177734 119.0867157 2519.3337402344 119.2387238 1456.7634277344 121.0660019 17293.068359375 121.1023865 13385.548828125 133.1025848 3019.8391113281 135.1183777 3209.6235351563 137.0973663 1683.7248535156 147.1182251 12143.47265625 149.0977936 1551.1689453125 149.1338196 5047.1459960938 159.1180878 1819.9454345703 161.1340485 1880.1413574219 163.076416 1578.6208496094 173.1332855 2865.9189453125 175.149353 12034.515625 187.1499329 1976.1466064453 191.1080322 2201.4663085938 192.7619324 1540.6817626953 201.1288605 2728.4162597656 201.1649323 6155.478515625 203.1443634 3618.2504882813 219.1390991 12617.92578125 220.5588837 1472.7620849609 221.1552124 5259.931640625 236.0736542 1346.0809326172 247.1350555 2279.0517578125 248.1425018 2385.3544921875 255.2124329 15648.08203125 273.5993347 1564.7329101563 299.2026062 4254.0678710938 317.2131958 5240.8969726563 END IONS BEGIN IONS SPECTRUMID=468 NAME=16-HETE (LMFA03060105) SMILES=C(CC(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C(O)CCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=35,45,55 RTINSECONDS=5.41 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=94 52.93214798 1645.2562255859 57.03460693 14921.532226562 59.01387405 361557.21875 61.08118439 1651.9593505859 64.94232178 1678.9381103516 65.03964996 2054.0041503906 66.33808136 1720.1976318359 67.05534363 10752.734375 69.03456116 7793.0795898438 71.01392365 31043.556640625 71.05028534 4016.1242675781 81.03468323 5456.3149414063 81.0710907 1770.1052246094 82.74342346 1681.0778808594 83.05030823 24370.580078125 85.06591797 31076.189453125 91.05539703 3311.3515625 93.06780243 1527.9517822266 93.07090759 8409.4013671875 95.05039978 3776.46484375 97.06585693 7841.1528320313 99.08159637 108384.96875 105.070961 3620.6296386719 107.0867157 25369.64453125 109.066124 6263.94140625 109.1024094 3263.4216308594 111.0816422 2961.423828125 113.0972366 2563.3420410156 115.0555649 2988.6088867188 117.0712051 6557.0947265625 119.0867233 7358.8173828125 121.0660095 2786.0854492188 121.1023483 18001.0390625 123.0817108 3793.3073730469 123.1181107 1983.5614013672 125.0973511 21854.078125 127.0765381 5797.8403320313 127.1126404 2231.0651855469 133.0671234 1745.1127929688 133.1024323 6535.2294921875 135.0816193 4468.5336914063 135.118042 66894.7890625 141.0923004 3327.2211914063 147.118103 6760.388671875 149.0973358 2524.6022949219 149.1336823 20766.884765625 151.1491699 1578.0053710938 153.0925598 2888.1979980469 154.4192657 1843.5186767578 155.1077576 1925.8569335938 159.0816803 3356.1689453125 159.1181793 4123.0791015625 161.0971832 2473.6271972656 161.133667 31327.15625 163.0765076 13201.829101562 163.1494751 7821.0576171875 167.1078339 3195.1435546875 175.149231 24901.25390625 177.0922546 16458.767578125 177.164856 3230.5192871094 181.1235962 7185.994140625 187.1134644 1999.4812011719 187.1493683 2422.9899902344 189.128952 2426.4743652344 189.1649628 86954.59375 191.1081543 3275.3874511719 193.1239624 1798.8129882813 203.1076508 2063.3820800781 203.1806641 34260.44921875 203.9503021 1698.9835205078 205.1239929 3270.7692871094 207.1391754 11198.633789062 215.1442108 7552.9873046875 215.1808014 3545.3220214844 217.1235962 4693.8911132813 217.160202 2550.583984375 219.1392059 6508.234375 223.1701813 8775.29296875 229.1966858 15436.170898438 231.1396332 3766.478515625 233.1547852 126859.3203125 235.1705627 11250.012695312 245.1917267 1825.7535400391 255.2122345 2106.3032226563 257.2276611 127961.5859375 258.4482422 1599.5953369141 273.2227173 2949.140625 275.238739 12838.25390625 283.2063904 11393.515625 299.2017212 1948.16796875 301.2174683 207276.859375 317.2121582 1921.7983398438 319.2281189 76815.6796875 345.8775635 1645.5684814453 END IONS BEGIN IONS SPECTRUMID=469 NAME=17,18-DiHETE (LMFA03060078) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=35,45,55 RTINSECONDS=2.62 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=964 50.11896524 16.1869068146 50.29524371 19.9728412628 50.32122232 16.9953975677 50.79376156 18.4001502991 50.83945048 21.9382133484 50.84747712 17.069442749 50.86195758 17.0781288147 50.89702313 17.7609004974 50.96174798 19.3178653717 50.98097926 19.8524875641 51.22169465 18.1417694092 51.27041936 16.5187931061 51.28326951 18.7556629181 51.28376405 24.3855228424 51.60394251 15.5494222641 51.60572747 16.6325187683 51.64783591 18.2275238037 51.74285562 16.3189315796 51.77305104 15.6373767853 51.77803526 18.8233108521 51.90365246 15.847527504 51.9220489 19.7297077179 52.10027639 19.1325073242 52.11049153 16.3322563171 52.46664966 15.5196313858 52.49088286 16.4067325592 52.53907285 15.7150430679 52.79561411 15.7911338806 52.86678053 15.935090065 52.88060801 16.3005409241 52.97600399 18.9755783081 53.01868888 16.781124115 53.03319884 19.4515666962 53.28013328 16.7924442291 53.34053298 19.8331546783 53.4273223 14.8641023636 53.43697207 16.2634449005 53.45502538 17.8515510559 53.60718379 21.5393600464 53.64040106 16.8339099884 53.66330206 21.62641716 53.73608166 18.0021972656 53.77457227 19.6665344238 53.84855994 16.6956062317 53.96274669 16.2607421875 53.97918862 18.1088447571 54.06757391 20.7101097107 54.14639925 22.0537605286 54.17232062 16.2320270538 54.24323047 16.0785541534 54.45077531 17.2788009644 54.57380008 17.557308197 54.76664412 15.9517774582 54.78756821 17.3759880066 54.83028634 16.5550098419 54.87316143 15.8040027618 55.07123129 18.1868953705 55.14131816 16.7661018372 55.1604481 16.637758255 55.26465725 16.0588741302 55.28638044 17.2221565247 55.30215562 16.2134170532 55.33229347 16.0479755402 55.41400616 19.3638553619 55.49018121 16.8732776642 55.58046363 16.5560894012 55.65436545 17.2226581573 55.74146446 16.8536891937 55.82356419 14.9243936539 55.87557953 16.1308231354 55.88516907 17.8380184174 55.89326393 17.4361019135 55.96667556 17.1267147064 55.97856819 17.7356510162 56.21007011 16.3031787872 56.63038538 17.1328029633 56.69150343 15.7035999298 56.75844603 18.3131084442 56.78773635 18.3740386963 56.9027985 18.1076526642 57.0346744 1183.2957763672 57.31797052 17.5471134186 57.36033657 15.8456525803 57.55684544 16.6988010406 57.64716117 22.4726104736 57.83554121 19.2090854645 57.99207039 17.7605743408 58.01224121 18.0079345703 58.03984913 15.7441835403 58.07783248 15.2285318375 58.16634949 19.1340694427 58.19202156 15.4804563522 58.24122127 19.3020076752 58.36497984 17.8253269196 58.40257073 21.0824508667 58.40446812 17.0033740997 58.47908386 21.149848938 58.58801682 16.2068653107 58.59727517 15.6888628006 58.60540663 17.8578910828 58.61457533 17.5277614594 58.81839953 20.0517406464 58.82948059 17.4173545837 58.92039618 15.9858732224 58.98125694 15.9489631653 59.00799217 17.6897583008 59.01394755 1177.2043457031 59.0246821 17.3056278229 59.05791687 18.3151187897 59.12538944 15.6974115372 59.16112802 15.9711618423 59.22259736 15.823135376 59.32476715 15.6153964996 59.35931821 16.3133640289 59.48939512 15.7005767822 59.49499815 17.6428947449 59.52197288 16.3088588715 59.56244612 16.3436222076 59.58604369 17.4602336884 59.72184628 19.7235507965 59.77003722 17.3288421631 59.77475022 15.7323627472 59.98274954 16.2657032013 60.04388269 15.8349647522 60.22217193 17.1762371063 60.22816342 18.1900749207 60.28790192 17.0406951904 60.57469756 15.3363199234 60.67119236 31.2786006927 60.70974904 19.6134204865 60.7559744 17.1250324249 60.79723647 15.9643354416 60.82645619 18.3643341064 60.91315838 15.1000070572 60.93802604 15.8485126495 60.98689585 15.9359874725 61.08872575 17.9843826294 61.14127274 15.8213796616 61.21646694 18.6968994141 61.27635323 18.6784934998 61.42759057 17.3727817535 61.49994318 18.5788631439 61.53987671 15.8651323318 61.62795574 16.5770816803 61.66024607 18.2244033813 61.72047579 15.9278488159 62.08571127 16.7089004517 62.15739278 17.7070140839 62.17027308 15.414981842 62.43477656 18.6416950226 62.5055874 17.2335624695 62.70825803 19.4531707764 62.77027249 17.2627868652 63.09073834 18.6462097168 63.12409931 24.1144218445 63.4192431 18.3797664642 63.44187235 17.6389598846 63.46762971 16.23138237 63.53356214 15.8271913528 63.53749264 16.3298091888 63.68302299 20.7834701538 63.76683404 18.7119159698 63.93313357 17.5437927246 63.93518494 17.0748157501 64.23116615 19.5147190094 64.36651934 19.9161109924 64.43308105 16.6009540558 64.54413491 16.2886867523 64.66182947 20.0694046021 64.75759742 16.173116684 64.82141589 17.7145004272 64.82912284 18.0801448822 64.84795894 17.218290329 65.01205134 18.6864585876 65.03781894 16.2150611877 65.20309982 14.9774255753 65.32174993 16.7892894745 65.32653202 16.8073272705 65.36417391 18.8570537567 65.37456974 18.3157691956 65.61724485 19.3102111816 65.81062281 17.9807300568 65.89684784 18.054643631 65.90244877 16.4334869385 66.07713823 18.111333847 66.17137739 16.6040878296 66.1882598 18.0097579956 66.45322303 18.5710124969 66.62308843 18.6966114044 66.65644127 17.2884273529 66.68556373 15.8414144516 66.69339799 16.0609149933 67.0116815 17.6505260468 67.27124718 16.586769104 67.40190646 17.7734737396 67.4350044 18.8825759888 67.77761767 16.3169136047 67.83403417 18.7234230042 67.87271671 19.174949646 67.91878596 16.9541549683 67.95065115 16.6949863434 68.013396 20.4992446899 68.15012759 17.8512363434 68.53310381 15.6281242371 68.58486184 17.227355957 68.59416955 16.1547412872 68.66338707 16.774269104 68.73253922 17.3777008057 68.75093933 18.3978919983 68.80360959 15.858795166 69.09716701 15.0973587036 69.22840858 18.8228149414 69.40743108 17.0099124908 69.41570893 16.1416568756 69.41649769 15.4002418518 69.41706449 15.9418048859 69.55039058 18.1846046448 69.59265014 20.0064105988 69.6359575 19.4377059937 69.79504287 16.3698005676 69.8188581 15.7274875641 70.10026914 16.6511859894 70.11989017 17.7845878601 70.2222982 16.2395706177 70.2600931 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16.8857307434 249.6125937 19.153842926 249.7163961 16.4847545624 250.0260066 19.696685791 250.9027962 17.9902591705 253.4317001 16.4950752258 254.062668 16.305562973 254.7641889 18.1274433136 255.2116808 61.3411636353 255.8981845 18.5986499786 256.5253129 18.9029178619 257.6717011 16.2112159729 259.1702426 20.3038787842 261.3244074 20.9504394531 261.7420774 19.3800449371 262.4652397 18.1801776886 263.4065978 16.4654216766 264.0004164 19.2825527191 264.0444912 17.3385639191 264.6294114 17.6617565155 265.4137055 18.1834144592 265.9479515 18.6924629211 266.8062026 17.3730812073 267.661083 15.7415151596 268.6292048 17.7749595642 268.8873581 19.5836009979 269.3548183 18.2411746979 271.8825137 18.0749073029 274.2924912 18.5293693542 274.3917732 19.0389518738 276.822026 16.7249507904 277.1820469 21.2515544891 280.7056084 17.517534256 281.2701817 31.9266910553 283.3915052 20.5297222137 284.3345636 18.152097702 284.7457346 15.8163366318 284.8123758 16.0282077789 286.280225 17.4141044617 287.12563 16.5711345673 288.2904028 19.2592926025 288.8749181 21.0018310547 290.0572106 17.6158542633 290.0837332 16.4368495941 290.1494164 18.4799880981 290.3299415 21.6644039154 292.0364284 18.7601985931 292.1487989 19.7258052826 293.3292366 17.3431415558 294.3052354 17.5657405853 294.9584159 18.0342063904 296.8003294 20.2487659454 296.8565509 21.5484218597 298.2895015 18.5591812134 299.1092662 19.2652778625 299.1478594 22.154542923 299.1773973 18.2181510925 299.2026531 89.3824539185 302.2864371 19.173374176 303.0640081 16.9238700867 304.9219312 19.2028102875 304.9558785 19.1772518158 305.1635076 19.2185630798 305.4280299 30.7639484406 305.7544827 19.8237247467 305.8265203 20.8157100677 306.9389218 20.4845752716 307.6351834 19.7810173035 309.2568174 17.0843067169 310.7639045 18.7904758453 311.1133938 18.141872406 311.7205949 17.6188774109 312.2634816 19.9058647156 312.610049 31.606590271 314.0608527 18.8721790314 314.4288185 22.212480545 314.9907766 17.0938301086 315.2664575 21.6584587097 315.3295053 18.2367038727 317.212897 382.0567321777 318.4243143 18.4737911224 319.1842439 18.350194931 320.0815432 18.9988136292 322.4876563 17.1150074005 324.8647045 18.4224128723 325.0604465 18.2359580994 325.3614321 18.88073349 325.6990989 18.6046791077 327.18997 19.9506282806 327.2854368 19.936794281 327.9307779 19.0845909119 328.3660138 18.422870636 328.9991033 18.921421051 329.5734269 17.6005973816 330.5723291 17.7267189026 331.7340193 18.150396347 334.232784 20.2323532104 335.2231449 2358.2219238281 335.9714736 17.6537837982 338.395664 21.7867603302 338.9842373 16.4337787628 339.9041661 16.692358017 340.2470629 17.7108917236 340.5182573 19.9091110229 341.0573354 20.1636562347 343.1924773 17.2303390503 345.5451653 18.2425537109 348.6028924 19.7296295166 349.3437821 19.5930938721 349.9425338 18.5649757385 350.8055286 15.8032112122 351.0663927 17.3015575409 352.178844 34.2459373474 352.786295 17.897649765 354.6784942 19.5279655457 355.0281928 18.0358371735 355.1996637 18.9615688324 356.7162865 17.7272911072 356.7846157 19.3422870636 357.5718442 17.792175293 358.8306897 17.9571285248 358.8601754 24.3187847137 359.1961336 17.9869270325 362.2313 17.0793514252 END IONS BEGIN IONS SPECTRUMID=769 NAME=8-iso-15-keto-PGF2alpha (LMFA03110005) SMILES=[C@H]1(/C=C/C(=O)CCCCC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.68 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=72 146.5 2500 166.8 1666.6667 173 2500 173.2 1666.6667 176.7 6666.6667 177.0714 11667 192.4 1666.6667 192.7 7500 193.025 5000 199.3 2500 201 1666.6667 206.6 2500 207.1 1666.6667 207.3 1666.6667 208.6 5833.3333 208.9333 3333.3333 209.25 3333.3333 215.1 1666.6667 216.7 18333 216.91 32500 217.4 6666.6667 219.0484 295000 226.8 2500 234.8 6666.6667 235 4166.6667 235.2625 4166.6667 248.8 3333.3333 252.7333 4166.6667 253.6 2500 256.9 1666.6667 262.8 1666.6667 264.5 2500 266.5 3333.3333 266.8 1666.6667 267.2 1666.6667 268.5 1666.6667 268.8375 7500 269.175 2500 270.6 2500 271.0375 20833 271.425 5833.3333 272.8 1666.6667 273.1 2500 279.25 13333 282.8 1666.6667 283.1 3333.3333 286.7 2500 289.0693 273330 290.9727 66667 291.5 3333.3333 291.7 5833.3333 296.8846 10000 297.1 23333 297.3 33333 305.1 1666.6667 305.425 2500 306.9542 28333 307.475 5833.3333 308.4 3333.3333 308.9 15833 309.1875 5833.3333 310.7 5833.3333 310.9 7500 311.2 3333.3333 315.1301 876670 323.1 3333.3333 330.625 7500 330.95 25833 333 69167 333.2333 26667 333.4667 6666.6667 351.002 272500 END IONS BEGIN IONS SPECTRUMID=471 NAME=(+/-)8,9-DiHETrE (LMFA03050006) SMILES=C(C(O)C(O)C/C=C\CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=35,45,55 RTINSECONDS=4.79 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=65 54.35028076 1832.3005371094 54.94700623 1608.3670654297 57.03460693 13791.694335938 58.00603104 85423.984375 59.01386642 145138.828125 60.9931488 6701.765625 61.45645142 1872.5458984375 67.05535889 2948.7797851563 69.03221893 3124.8737792969 69.03462982 65701 71.01390076 16459.57421875 72.99308777 9548.3447265625 73.02953339 245350.015625 80.02672577 2577.0234375 81.0345993 2039.3566894531 81.49474335 1562.9445800781 83.05033112 9666.474609375 83.30938721 1674.9881591797 84.02178955 4606.49609375 85.02949524 14640.412109375 87.04523468 2188.3891601563 95.05028534 6845.048828125 99.04510498 1886.8074951172 105.0711823 2818.8168945313 107.050293 3572.0383300781 109.0659027 36068.29296875 111.0452194 27207.068359375 111.0815964 128910.2578125 113.0971985 25347.986328125 121.0659943 8177.8061523438 123.081604 123698.46875 125.0973511 2920.9382324219 127.0765076 629152 127.1130524 4263.8369140625 129.0922546 2385.8212890625 137.0613098 2390.4555664063 137.133667 2831.6376953125 139.0765533 39123.421875 141.0921631 78380.09375 149.0610962 4600.2998046875 149.1334229 3102.6770019531 151.1489868 2237.9655761719 155.0714569 35975.23828125 157.0870819 60394.38671875 158.1486664 1789.9234619141 163.1493225 13543.353515625 167.0714264 24303.9453125 171.1029053 2286.4523925781 173.1336823 4733.1264648438 179.1442413 19943.33984375 181.1598206 11462.159179688 185.082016 103012.6328125 188.993927 1512.9979248047 191.1443787 21259.28515625 203.1804047 7528.2719726563 207.1760101 2217.89453125 209.154892 22232.41796875 229.1964874 6461.6577148438 257.2276001 23840.07421875 275.2378845 10436.635742188 291.2338257 2642.3876953125 301.2174683 18899.77734375 319.2280884 51422.53125 337.2388306 99816.6328125 351.9719849 1622.7303466797 END IONS BEGIN IONS SPECTRUMID=472 NAME=8,9-DiHETE (LMFA03060076) SMILES=C(CCC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b4-3-,7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=35,45,55 RTINSECONDS=3.65 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=86 52.40750122 2422.8559570313 55.0189743 3662.8984375 56.06954956 2269.4438476563 56.27853012 2746.7963867188 57.03462982 22916.60546875 58.006073 93270.6875 59.01389313 158112.09375 60.99314499 5786.9975585938 61.1361351 2958.427734375 66.41934967 2862.169921875 67.05530548 9411.5888671875 69.03227997 5526.6752929688 69.03466797 113401.359375 71.01391602 34435.96484375 71.02978516 2538.7036132813 71.05037689 4148.0747070313 72.99317932 16367.385742188 73.0295639 480877.09375 80.02651978 2833.4294433594 80.04603577 2417.5451660156 81.03461456 7140.4516601563 83.05033112 28282.34375 84.02171326 6059.6547851563 85.02955627 14830.586914062 86.62591553 2794.2873535156 87.04520416 7225.8271484375 93.03446198 3403.4658203125 93.07089996 4698.6171875 95.05021667 11724.703125 95.08664703 4887.1225585938 97.06582642 3926.0122070313 99.04529572 16972.4453125 105.0709839 7633.0610351563 107.0502548 4905.837890625 107.0869675 5888.966796875 109.0660019 63808.71875 111.0452499 58107.078125 111.0816498 201106.671875 113.0608978 6163.9721679688 113.0927124 3706.8190917969 113.0973434 44350.50390625 119.0864868 2994.7741699219 121.0659866 28255.111328125 121.1023941 48741.57421875 123.0816956 187958.484375 125.0610428 7228.7797851563 125.0971756 3152.0378417969 127.0765762 907607.75 129.0921936 7845.5048828125 133.1026764 4286.9331054688 135.1181793 21373.04296875 137.0610046 8694.70703125 138.068512 3095.1127929688 139.0765686 63237.4140625 141.0854492 5662.4907226563 141.0922699 97364.890625 147.118042 5714.8657226563 149.0609741 7409.2822265625 149.1263428 5364.4267578125 149.133728 95974.8125 151.454071 2503.8117675781 155.0715179 54390.34375 157.0871582 109044.90625 159.1188812 2329.9587402344 161.1338806 18765.794921875 163.149765 2447.7624511719 167.0715485 36932.18359375 171.1176758 3069.5063476563 177.1284943 6657.3872070313 179.1439362 11719.818359375 185.0820923 153381.34375 189.1285095 12545.494140625 190.1364899 4322.1435546875 201.164856 5965.4052734375 207.1390228 9091.31640625 255.2121582 26825.990234375 267.8634949 2591.9750976563 271.3428955 2828.7094726563 273.2225037 11053.184570312 287.5131836 2845.6899414063 299.2017822 15094.231445312 308.6846924 2431.0754394531 317.2124939 45934.2109375 335.2234192 74009.53125 348.616333 2894.638671875 357.4839172 2750.6994628906 END IONS BEGIN IONS SPECTRUMID=473 NAME=9-HETE (LMFA03060089) SMILES=C(O)(=O)CCC/C=C\C=C\C(O)C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=35,45,55 RTINSECONDS=6.65 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=44 52.1625824 1503.3975830078 56.59039688 1518.7418212891 57.03459549 5462.32421875 59.01387405 166964.84375 61.4896431 1679.1373291016 67.05529785 9185.423828125 69.03463745 271806.71875 71.01397705 3527.8747558594 83.050354 1907.5549316406 85.0295639 3346.1018066406 92.75611877 1701.3884277344 95.05033112 6440.1020507813 99.081604 1816.1633300781 107.0865936 8030.2734375 108.0581284 2354.3937988281 113.0973358 1752.7678222656 117.0712814 2009.7275390625 119.0869598 1815.1691894531 121.102478 2000.3937988281 123.0816498 63997.51171875 127.1130447 5869.2099609375 139.0764618 21250.46875 139.9077911 1597.2095947266 149.0610352 3664.9912109375 149.1339264 3812.7602539063 151.1494446 3037.322265625 161.1339264 2888.1171875 163.1495361 6361.4594726563 167.0714264 27188.541015625 177.1647186 2444.2731933594 179.1442719 35693.48046875 193.1593628 2393.7229003906 200.0697937 1791.0671386719 202.9343719 1493.990234375 203.1805115 20717.876953125 215.1806183 2459.3232421875 221.1913757 2620.4645996094 229.1961823 18394.4765625 244.0570526 1797.2492675781 257.2276611 30834.173828125 259.8178711 1502.6502685547 275.2378235 3354.0773925781 301.2174377 13881.622070312 319.2275696 24630.203125 END IONS BEGIN IONS SPECTRUMID=474 NAME=(+/-)11,12-EpETrE-d11 (LMFA03080025) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C1OC1C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H21D11O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=330.2969 COLLISION_ENERGY=35,45,55 RTINSECONDS=7.22 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=102 51.66279689 213.7814331055 52.71691437 174.6349029541 53.8549071 189.73046875 57.4782114 218.6494140625 59.01387751 10810.616210938 59.41429913 213.2272644043 60.93301212 207.7474822998 62.76029592 186.6113891602 63.00613989 182.4587097168 65.05294331 189.5753173828 65.4455487 188.2845458984 66.29925714 180.8648376465 68.23272795 188.4714202881 68.84033621 180.4935455322 68.99583195 199.6926422119 69.03474117 452.3713989258 70.16723237 194.8653411865 73.11072679 244.5736541748 73.78720803 224.10987854 74.34385352 211.7468566895 74.57878953 184.8301086426 75.49618663 205.3324279785 80.75102095 207.0682067871 81.45266109 286.4195556641 82.12493406 179.0574493408 82.22552875 199.0450439453 83.42235577 192.5743408203 84.40664595 199.2129516602 87.62639513 185.95753479 88.94529854 196.9815063477 90.92345593 247.8856658936 91.93148471 2096.865234375 92.92916649 845.9374389648 93.94704952 798.416809082 94.14552775 200.5853424072 100.2559348 217.1714782715 101.2151158 196.8205566406 102.3257677 183.4749450684 103.2943467 182.9886474609 103.9316065 3927.6081542969 104.929042 966.3224487305 105.9475011 1075.2657470703 106.762238 189.1443481445 107.086434 278.9722290039 111.284361 201.1526947021 112.4174039 178.6718139648 114.0223366 204.8334503174 114.3069499 183.6266174316 119.821992 182.1359558105 121.3824731 192.2124481201 126.362721 218.0518493652 127.0501073 183.3927459717 131.9009931 184.9556427002 132.9354808 263.3766784668 135.0819904 188.9016723633 135.4948019 192.9945678711 143.3526428 213.0532531738 147.0915483 195.5470581055 147.9212491 6888.4033203125 148.9183813 324.3145141602 149.0974357 4144.0380859375 149.9371271 6141.7578125 150.1821332 301.707611084 151.4933025 204.6220092773 155.0141562 186.2497406006 160.7838023 190.9456787109 162.8345365 197.0106658936 163.1128648 1251.3199462891 164.1977495 987.0260620117 165.8221189 229.0531921387 167.1079382 13054.948242188 169.0293132 176.5180511475 172.6508265 193.232208252 175.2508648 192.1288452148 175.6218358 217.0238952637 177.0585876 199.8590087891 177.9301523 183.5628967285 179.1082695 1750.4437255859 180.0986953 273.3159790039 181.1313755 187.9908599854 181.8416067 194.7299346924 183.8630307 204.4891052246 184.8834789 184.302154541 187.0834201 199.7032470703 193.842214 197.5142974854 195.7142484 216.3497161865 195.8352595 204.9601135254 202.1629022 238.424041748 216.688702 214.8553009033 231.1898861 185.1352539063 237.7761487 195.0806427002 246.9191301 186.2469940186 249.4820084 195.2699737549 251.3738033 194.9521179199 252.7856036 194.5609741211 259.3637064 198.8718719482 268.2964734 732.5172119141 286.2024185 174.4794464111 302.5488048 196.4438476563 305.0802527 246.3141937256 315.4368332 205.7896118164 330.2971419 1076.8607177734 END IONS BEGIN IONS SPECTRUMID=475 NAME=(+/-)5,6-EpETrE-d11 (LMFA03080026) SMILES=C(/C=C\CC1OC1CCCC(=O)O)/C=C\C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H21D11O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=330.2969 COLLISION_ENERGY=35,45,55 RTINSECONDS=7.42 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=183 50.1410382 147.372756958 50.25636682 147.2434844971 51.00982098 130.4274291992 51.17881047 133.8051452637 51.63455828 158.3448486328 51.7850864 131.8301239014 51.81814319 146.1791992188 51.86444699 151.075958252 52.11961591 149.109954834 52.47326132 131.1569213867 53.1777343 153.5571289063 53.38913237 129.6240692139 53.69657615 158.7211456299 54.00433204 148.6185455322 54.56673274 124.7886123657 55.39533016 140.9925537109 55.62750242 140.5159454346 56.39414974 123.2984085083 56.59843072 149.5725402832 56.81196927 144.3039550781 56.8846927 121.9349060059 57.02506855 133.4677124023 57.03462988 4137.96484375 57.08754477 144.1089324951 57.6276995 124.5813674927 57.687878 135.0034332275 58.01866934 133.1432647705 58.28771495 125.0841751099 58.74016297 146.6956481934 59.01385903 18423.6328125 59.15782418 119.8247833252 59.60413534 126.4875488281 59.92891695 138.9159545898 60.41759934 156.2307891846 60.4926459 128.9133605957 61.08480234 132.4808654785 61.39721721 131.1821899414 62.54237964 133.2462310791 63.92570238 122.9791641235 64.0037436 188.725479126 64.19401871 130.694229126 64.19837906 128.8882293701 65.0396741 183.3737335205 65.39750586 130.4088134766 66.69207765 136.5252227783 66.76336661 141.9228363037 68.08496145 150.0028381348 69.03465194 788.4887695313 69.39843035 146.643737793 69.90020101 146.7361450195 70.79589901 144.8211364746 70.97078984 131.7634429932 71.01396825 2803.7038574219 72.21141679 161.3134460449 73.99563245 131.4572906494 74.57721928 129.7968597412 75.40940937 141.1315917969 75.76391058 163.947845459 76.62600832 138.3004150391 77.51262565 142.8574981689 77.78963001 135.5727844238 79.63291827 149.3732147217 80.03118816 142.9847412109 81.03471418 1589.6246337891 81.52035107 149.2968139648 83.0502992 17751.908203125 83.27617644 132.3517303467 83.90507562 126.6354827881 85.04078049 144.8183746338 87.04525965 131.7071838379 87.70359453 130.9696960449 87.93033211 142.4354705811 91.06220909 128.5572052002 91.47660184 146.8962554932 91.80578044 143.5477905273 91.93150397 1855.5963134766 92.90008274 141.0074310303 92.92907003 835.2286987305 93.94712983 773.1522216797 94.43227557 150.642868042 95.89123628 130.9137878418 96.35339706 130.3525238037 97.02966704 2886.6174316406 97.0660575 1087.9895019531 99.04521786 5028.4848632813 99.08161948 752.186706543 99.30244727 147.8795318604 100.7606388 131.3204040527 103.6838035 144.6387634277 103.9315729 4011.7534179688 104.9291832 784.6544799805 105.9473766 192.0914001465 108.9477098 172.1986694336 109.2004026 189.7091217041 109.3352316 162.7244873047 113.2108388 128.2107543945 113.5222239 134.7657318115 114.2473109 132.2163391113 115.0401514 4687.3916015625 118.055212 143.1279602051 118.2332964 139.5001220703 119.9265378 1127.4047851563 120.5842812 151.2274780273 125.061109 470.5194091797 125.0974451 143.0314331055 126.0741152 124.642288208 128.1527461 133.9810638428 130.9861757 130.3072052002 131.6625607 153.8601989746 131.6747095 134.7796478271 131.9372382 162.9662475586 132.93532 147.4893188477 136.8941364 152.5233306885 138.2709762 132.3929901123 138.7607928 136.3257446289 138.9880657 128.7120361328 140.5011928 124.4966201782 142.0319599 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165.1217957 1886.9376220703 166.1286316 2672.2216796875 166.1679993 5206.8881835938 167.1744232 34252.60546875 168.1444397 5479.8852539063 168.1808014 28276.662109375 169.1865234 5157.8256835938 170.0901031 2453.8041992188 174.9563599 3218.5358886719 179.1744995 10307.51171875 179.1828308 1698.4451904297 180.1806793 20965.703125 181.083847 1886.1245117188 181.1870422 8896.939453125 183.0120697 2765.8637695313 183.202179 2275.1213378906 191.1737671 1641.5559082031 192.1802673 2790.541015625 206.1967773 2079.3093261719 208.2117004 11671.541015625 209.2182007 80931.6875 210.2243958 125901.90625 211.2335663 2047.2756347656 212.2407532 2014.0452880859 233.217392 1896.5612792969 233.5487518 2014.1579589844 251.2284546 8863.6943359375 252.2350311 26162.578125 260.2437744 3603.2407226563 261.2487183 8242.0810546875 262.2557068 7132.6909179688 263.2286987 8205.259765625 264.234375 7633.6577148438 280.2662659 57034.59765625 294.1661682 1616.7412109375 304.2325134 1687.0690917969 305.2390442 14077.428710938 306.2447205 8177.9760742188 324.256012 84863.140625 325.1845398 10757.966796875 338.5684204 1719.9775390625 END IONS BEGIN IONS SPECTRUMID=479 NAME=19,20-DiHDPE (LMFA04000043) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=35,45,55 RTINSECONDS=4.09 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=48 55.97561646 1404.189453125 57.03461456 46073.296875 58.00601578 8695.9404296875 59.01388168 47100.109375 59.05035782 3425.044921875 62.56452942 1477.1320800781 65.3325882 1720.5048828125 67.05535126 2415.5883789063 69.03464508 2415.2534179688 71.01390076 2826.9006347656 71.05033112 7971.6704101563 83.05046082 2690.2446289063 85.02949524 15151.486328125 85.727211 1552.0915527344 87.04520416 116300.25 89.91519165 1409.4661865234 91.05524445 1463.4406738281 97.06613159 3719.1181640625 98.8237381 1650.9382324219 99.4537735 1345.314453125 101.061058 4152.7763671875 107.0868759 5845.8212890625 121.1024704 4922.1977539063 121.8068619 1571.3128662109 122.464241 1448.5941162109 133.1022491 3611.7639160156 136.2136688 1564.1722412109 136.850296 1346.6669921875 137.1121216 1443.7199707031 147.1183777 1841.1121826172 149.1337585 1846.9716796875 161.1328888 1997.9036865234 163.0766907 3969.0815429688 175.1496124 5124.4584960938 197.8133698 1495.4736328125 201.1642914 1697.3481445313 219.2260895 1588.1545410156 229.1962738 20692.2265625 241.1968689 3280.8898925781 255.1750488 1507.4827880859 273.186554 20820.716796875 281.2277832 3161.8498535156 281.9693909 1440.9134521484 303.1969604 1690.4069824219 321.7584534 1628.5522460938 336.0534973 1466.5736083984 343.2285156 1847.9788818359 361.2383118 7176.5439453125 END IONS BEGIN IONS SPECTRUMID=480 NAME=20-carboxy-LTB4 (LMFA03020016) SMILES=C([C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCC(=O)O FORMULA=C20H30O6 INCHI=InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 ADDUCT=[M-H]- PEPMASS=365.1970 COLLISION_ENERGY=35,45,55 RTINSECONDS=1.27 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=128 57.03460693 85254.2578125 57.03639603 4695.791015625 57.69015503 2419.2131347656 59.01387787 463069.875 59.28397751 2128.9584960938 61.31343079 2710.892578125 65.03971863 18681.806640625 67.01876831 2662.8786621094 67.05540466 3376.9069824219 67.69615173 2435.0322265625 69.03463745 80903.921875 69.19924164 2253.4958496094 71.01390076 156362.53125 71.05033112 5311.7426757813 72.91667938 2035.8013916016 81.03461456 3124.1662597656 81.07107544 8503.8125 83.05032349 33451.91015625 85.06583405 10383.869140625 91.05543518 6571.0537109375 93.03470612 20905.109375 93.86410522 2445.4665527344 95.05033112 26787.146484375 97.06594086 5812.6088867188 104.9428558 2161.1809082031 105.0709915 9743.46484375 106.042511 3163.7438964844 107.0503159 13568.8984375 107.0866394 5321.7524414063 108.0581284 34479.890625 109.0296478 4257.3544921875 109.065979 62087.8125 111.0452194 69892.40625 111.0815964 7345.0424804688 113.0245361 22914.142578125 115.0401459 86541.2578125 117.0710754 3486.8413085938 119.0502167 6716.0922851563 119.0866699 4468.4819335938 121.0661087 13949.846679688 121.102356 2850.6145019531 123.0816269 104701.3203125 124.0529861 5067.986328125 125.0610428 4039.501953125 125.0971832 21249.923828125 129.0558167 189948.703125 133.0659332 8321.8486328125 133.102356 15160.318359375 134.0738831 47552.14453125 135.0816498 30849.5234375 135.1180878 4661.87109375 137.0608215 7871.9169921875 137.0972595 6279.9155273438 139.1132202 3096.5471191406 141.0559998 20094.853515625 141.0922089 122937.03125 143.0868835 3762.4365234375 147.0816345 59829.0859375 149.0970917 5829.7348632813 150.0688477 3385.8317871094 151.0767212 7165.619140625 151.1128998 37011.41796875 153.0558014 7110.833984375 155.07164 16437.6015625 156.0429688 5160.8413085938 159.0815277 16476.998046875 161.0615082 2534.3735351563 161.0972443 47020.70703125 161.1337128 7407.0991210938 163.0763245 9663.1162109375 163.0989075 2022.7741699219 163.1130981 2929.4851074219 165.0925446 5525.7670898438 167.0717621 5088.091796875 169.0871277 119358.296875 173.133728 3756.4846191406 175.1128082 2697.8215332031 176.0843201 8607.4560546875 177.0922089 37300.8359375 177.1286469 4059.72265625 179.0712585 18673.283203125 179.1077271 3222.9104003906 181.0867767 18689.08984375 181.1235962 2363.5522460938 183.1028137 12629.829101562 187.0766602 5197.8842773438 187.1132202 5311.5952148438 187.1494141 2786.88671875 189.1286774 8365.603515625 189.1649933 4892.9184570313 193.123642 3675.248046875 195.1027679 110515.015625 201.0930481 2059.7297363281 205.0872345 15318.094726562 205.1232758 8589.9833984375 205.1596222 5911.1748046875 206.0946503 24066.931640625 207.1388397 7706.8715820313 215.1444397 8319.4873046875 217.124176 7811.2895507813 231.1394348 4383.91796875 231.1756439 9029.984375 233.1546936 16952.291015625 235.1335907 8959.4423828125 235.1695709 2051.82421875 241.1962433 6382.5668945313 243.1755371 4706.5463867188 249.1501007 15840.614257812 257.1550293 4418.494140625 259.2076721 4905.5595703125 261.1495667 3272.9880371094 267.1748047 4535.2075195313 269.1551819 4936.6826171875 271.4783325 2165.0317382813 275.1656189 16992.169921875 285.186615 24753.833984375 287.1655273 20255.162109375 293.1763611 6361.400390625 303.1622009 3001.77734375 303.1967468 38850.38671875 305.1764221 7861.078125 311.165741 17379.7109375 319.1924438 2312.4716796875 321.2067871 3230.8483886719 329.1760559 54332.3828125 347.1633606 1895.7841796875 347.1855164 121435.1171875 365.1963196 140652.9375 END IONS BEGIN IONS SPECTRUMID=481 NAME=20-HEPE (LMFA01050603) SMILES=OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-,15-13- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=35,45,55 RTINSECONDS=4.5 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=107 50.01586914 1887.8447265625 50.04386902 1649.2342529297 55.62798309 1538.7828369141 57.03456116 7383.8876953125 59.01386642 280757.96875 65.03965759 4205.1733398438 66.44821167 1719.3323974609 67.05531311 19574.59375 69.03464508 18286.0234375 71.01391602 29674.587890625 71.05040741 3694.1416015625 81.03470612 3833.8830566406 81.07109833 4731.515625 83.05028534 23445.498046875 91.05541992 5886.4926757813 91.55991364 1568.8770751953 93.06772614 1423.4533691406 93.07092285 10353.440429688 95.05033112 6830.7495117188 97.06596375 7193.6484375 105.0710678 11202.310546875 106.0421371 2230.1318359375 107.0501709 2434.5112304688 107.0866852 38871.8203125 109.0659103 4992.552734375 110.9311981 1526.2856445313 111.0814438 1640.7456054688 115.0551834 3977.8425292969 117.0712128 5650.849609375 119.0506744 1812.7523193359 119.0867844 16702.123046875 121.1023483 26960.28515625 123.0816345 3670.8566894531 125.097229 2390.5012207031 127.0766754 2809.2338867188 131.0865631 2914.3583984375 133.0664673 1992.8522949219 133.102417 25371.58984375 134.073822 1809.6196289063 135.081665 3865.5009765625 135.1180573 16781.15234375 141.0922089 4011.142578125 141.1959534 1689.0838623047 145.102356 4584.9135742188 147.0820007 2047.6260986328 147.1179504 19763.232421875 149.0971985 2751.6262207031 149.1336212 13909.891601562 151.1129456 2020.9539794922 153.0923767 3472.6357421875 159.0818787 2656.8889160156 159.1178894 6888.486328125 159.7569885 1481.4528808594 161.1337585 12689.696289062 163.0765228 6017.0327148438 163.1492615 6792.017578125 163.2447052 1413.1788330078 167.1077271 6655.1606445313 170.2283783 1494.9838867188 171.1183472 1464.2791748047 173.0975647 2165.5014648438 173.1334534 7159.8344726563 174.105545 2191.771484375 175.1128235 3560.3017578125 175.1494751 6232.89453125 177.092041 9456.412109375 181.1236725 1751.4940185547 187.149231 3698.6455078125 189.1286163 3679.3068847656 189.1652527 19898 191.1076813 4023.1379394531 191.1443481 2398.0732421875 193.1233368 2943.5480957031 198.1225128 1563.1571044922 201.1648102 16872.720703125 205.1240082 1776.6849365234 207.1392212 2771.8171386719 209.1547394 6276.7973632813 213.1644745 2899.6794433594 215.1803894 9301.5048828125 217.1233368 4329.197265625 221.1546783 7313.2651367188 223.3453522 1425.0187988281 227.1809235 7219.474609375 229.1958618 1936.3131103516 231.1391449 3654.1779785156 233.1546783 4677.7548828125 235.1703796 4803.0922851563 239.1656036 2584.1271972656 243.2118988 53982.6015625 245.1906433 3145.7399902344 255.2119751 42951.359375 261.1859131 6524.7758789063 269.1913452 5596.7456054688 271.2065125 2921.9611816406 273.1863708 3304.3098144531 273.2227173 22420.341796875 281.1909485 4429.6181640625 287.182373 3192.9909667969 287.2018127 48557.73046875 289.2176514 8943.955078125 299.2018433 42908.4609375 299.8443298 1436.1264648438 315.1965027 2237.2333984375 317.2123718 51254.12890625 342.363739 1656.8216552734 343.1517944 1647.3723144531 END IONS BEGIN IONS SPECTRUMID=482 NAME=20-hydroxy LTB4 (LMFA03020018) SMILES=C([C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCCO FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=35,45,55 RTINSECONDS=1.31 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=90 51.74689484 2930.2683105469 57.0327034 3455.3537597656 57.03459549 119830.9921875 59.01387024 1226988 65.03974915 27221.51171875 66.01048279 3066.7275390625 67.01898193 4716.5571289063 67.05527496 3853.1545410156 69.03463745 122882.6640625 71.01389313 454337.6875 71.05042267 3578.3303222656 71.75749207 3103.9240722656 78.73422241 3575.6037597656 81.03471375 7422.7758789063 81.07093811 21655.833984375 83.05023193 49044.24609375 85.06593323 32148.25390625 91.05540466 6312.1586914063 93.03462219 63457.3359375 93.07112122 9416.8505859375 95.05026245 33019.3046875 97.06601715 7690.0751953125 101.1014786 3571.6501464844 104.4798203 3275.1940917969 105.0709991 15515.447265625 106.0424347 3685.5830078125 107.0502472 34129.80859375 107.0866928 14076.784179688 108.058136 8704.986328125 109.0659485 125463.359375 111.0452194 24172.22265625 111.0816345 8871.46484375 113.0245132 30101.306640625 115.0399933 28342.126953125 117.0710602 4605.3388671875 119.0502548 8212.98828125 121.0660324 10378 123.0816269 220644.84375 125.0973358 16742.56640625 129.0558167 303138.90625 133.0660858 9587.31640625 133.1023865 12890.569335938 134.0738373 11437.928710938 135.0816498 80236.796875 135.1181641 9770.7890625 137.0973358 13207.337890625 139.1132507 3552.6616210938 141.0558777 32585.9921875 145.0657196 4278.244140625 147.081604 18918.744140625 149.0974274 4102.8071289063 149.1338959 10953.912109375 151.0767975 9923.2724609375 151.1129303 134281.609375 153.0559082 17479.025390625 155.0712891 24149.923828125 155.1076355 7865.8579101563 159.0813751 11305.666015625 161.0972595 68473.140625 161.1337433 10163.229492188 163.1131897 8000.396484375 163.1494293 5950.6435546875 166.0763245 3452.3029785156 167.071579 10855.599609375 169.123291 5511.8276367188 173.1336517 3495.5107421875 174.7423859 3264.7429199219 177.0921326 44277.82421875 179.0715485 29540.650390625 179.1077881 3944.0270996094 181.0870972 59622.671875 185.9612885 3068.787109375 187.0763702 5141.2553710938 189.1289062 3941.8562011719 189.1651154 30783.208984375 195.1027679 356024.84375 203.1441193 3783.8957519531 205.0872955 18324.720703125 206.0955048 4656.8471679688 217.159668 5438.0903320313 219.1755066 30728.150390625 243.1748962 3250.556640625 261.17099 3845.4814453125 261.1859741 18775.853515625 271.2071228 11355.776367188 273.1861877 8565.076171875 289.2176514 18125.794921875 315.197052 20338.53515625 333.2073669 79498.1953125 351.2168274 96037.9609375 END IONS BEGIN IONS SPECTRUMID=483 NAME=22-HDHA (LMFA01050604) SMILES=C(=C/C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO)/CCC(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=35,45,55 RTINSECONDS=5.56 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=113 56.30695724 1673.4689941406 57.03462219 10078.344726562 57.47000122 1501.8039550781 59.01387024 483996.15625 65.03967285 8138.7514648438 66.85230255 1514.2889404297 67.01909637 2106.8830566406 67.05535889 36208.76953125 69.03460693 34763.76171875 71.0138855 41577.08984375 71.0502243 2769.2805175781 75.05861664 1544.8950195313 79.05556488 2472.6008300781 81.03462982 5589.6806640625 81.0710144 11641.94921875 83.05028534 16552.71875 90.93386078 1740.8461914063 91.05539703 13751.150390625 91.84856415 1809.8149414063 93.03462982 1786.3175048828 93.07100677 24931.41015625 95.05028534 9979.4384765625 95.08673859 2088.8063964844 95.14109039 1616.8582763672 97.06597137 5508.5903320313 100.9334641 1923.1223144531 105.0710373 20765.451171875 107.0867004 64745.828125 108.0583496 1948.5913085938 109.0662003 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SMILES=C(/C=C/[C@@H](O)C/C=C\CCCC(=O)O)=C/C=C/[C@@H](O)CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=35,45,55 RTINSECONDS=2.91 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=120 52.78315353 14106.639648438 53.63752747 16487.53515625 57.03461456 890946.0625 58.54881668 14407.341796875 59.01389313 506214.375 65.03974915 162212.046875 65.53733826 15452.26953125 67.05538177 83822.1328125 69.03468323 184129.578125 71.01392365 113759.25 71.05029297 19606.142578125 76.42425537 14240.953125 77.80147552 13808.705078125 78.04989624 16786.943359375 79.27671051 13958.700195312 81.03466797 97367.5234375 81.07111359 99476.3359375 83.05029297 181697.796875 85.06593323 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PEPMASS=367.2126 COLLISION_ENERGY=35,45,55 RTINSECONDS=1.2 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=55 55.0381279 1459.1296386719 67.62614441 1511.6439208984 69.03468323 3617.349609375 71.01371765 1685.6447753906 75.15065765 1308.9879150391 80.02680969 2024.7358398438 81.0346756 4246.3842773438 83.05027008 24868.66796875 84.28739166 1319.2010498047 87.13211823 1550.6112060547 88.57733154 1430.2447509766 91.77022552 1644.4973144531 94.61441803 1467.609375 95.05033875 2689.90234375 99.08176422 1586.8859863281 105.0711746 8182.0595703125 107.0502319 2743.0573730469 119.0505066 2916.7180175781 120.0582504 5524.3364257813 120.3155518 1613.7373046875 121.0659485 9943.6416015625 121.1025238 3237.3635253906 125.0611572 3232.9465332031 127.1441345 1666.1116943359 133.0659027 3328.513671875 135.0817566 21942.5078125 137.0970459 2605.1442871094 137.7810974 1375.5327148438 143.0715637 12462.323242188 147.0819244 5024.5927734375 161.0975952 2557.0285644531 161.3370667 1578.5571289063 163.1130219 60862.00390625 173.0970459 1656.86328125 175.1133728 1883.2481689453 184.0746307 5036.0834960938 185.133728 5780.7426757813 189.0922394 2800.6767578125 189.1289215 4676.794921875 191.1082306 4574.154296875 203.1446228 6499.78515625 205.1227417 1915.7222900391 207.1029205 26281.9375 217.7534332 1493.6048583984 225.1646118 1854.1462402344 233.118515 3349.9291992188 243.1756287 35711.57421875 248.3591461 1603.1077880859 261.1864014 1992.9764404297 287.1660461 5817.6015625 305.1762695 5770.6640625 313.1820984 6214.3666992188 331.1918945 5579.2836914063 349.2009277 5224.9013671875 367.2120056 14412.938476562 END IONS BEGIN IONS SPECTRUMID=489 NAME=PGA2 (LMFA03010035) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=35,45,55 RTINSECONDS=2.45 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=124 50.15194702 34511.890625 52.88949966 33995.73828125 54.4873085 36404.453125 54.58181763 39374.734375 56.5025444 38250.34765625 57.03289032 50289.03515625 57.03462219 807460.6875 59.01389313 1764908.625 65.03969574 306345.46875 67.0553894 1115203.5 67.88347626 35198.34375 68.44894409 38313.8828125 71.0138855 51886.0078125 73.85477448 32810.5546875 80.0268631 162475.125 80.24429321 35417.25390625 81.03464508 284012.96875 81.07129669 77885.703125 81.69369507 30942.916015625 83.05032349 270204.78125 85.02954102 143075.46875 85.06576538 81930.34375 89.07122803 33048.5546875 91.38142395 37667.703125 93.03453064 179460.921875 95.04681396 61431.375 95.0503006 621184.6875 97.0659256 163822.203125 106.0425034 530555.375 107.0503387 1022424.6875 107.086586 47707.28515625 108.0581894 63418.00390625 109.0659714 2026111.25 111.0816269 285436.6875 113.0611115 50374.94140625 113.09729 3686931.25 119.050415 160910.65625 120.0582428 105406.09375 121.0660095 1071950.25 123.0816574 292371.34375 125.0608063 142727.34375 125.0971527 71105.9609375 127.0768356 63572.9921875 131.0502167 109013.53125 132.0582123 51445.36328125 133.0659485 136895.625 133.1023712 45462.828125 134.0739899 122780.296875 135.0816803 1350823.375 136.0526581 35431.26953125 137.0971985 407650.28125 144.058197 51979.8046875 145.0662384 182596.53125 145.1024628 39662.8359375 147.0817108 132702.046875 148.0894165 52063.06640625 149.0975494 56512.765625 149.1336212 69756.890625 157.0662231 58514.25 157.1021271 49050.1875 158.0736389 215502.40625 159.0816345 584648.25 160.0895996 196676.96875 161.0604095 39925.76953125 161.0972443 753253.0625 162.1048737 52646.26171875 163.1130981 1029889.6875 163.1492767 117859.96875 171.0816956 71016.0859375 171.1178589 271539.40625 172.0891876 90513.546875 173.0972595 491618.0625 174.1050568 579414.6875 175.1129303 2899609.25 177.12854 108571.1171875 183.1033478 77155.390625 185.0974884 142314.6875 185.1184998 65088.1875 186.1052246 131582.578125 187.1129761 614867.25 188.1209869 305601.8125 189.1285706 7238621 190.1364594 80788.4765625 191.1442261 1144221.25 199.1124115 85386.6953125 200.1203918 102451.21875 201.1285095 62211.94921875 203.1103363 34775.015625 203.1439209 220881.515625 204.1157074 752157.8125 206.1312408 710116.375 207.1028748 537929.0625 209.118454 178545.015625 213.1284943 82916.4765625 214.1363068 116887.1328125 215.1078949 63484.17578125 215.1442108 74028.375 216.1520844 45570.828125 217.1233215 356738.8125 217.1598358 991610.5 218.1309662 69044.609375 219.1028748 133976.0625 221.1184235 214920.9375 228.1515656 62411.8125 229.1598206 228545.453125 230.1672668 97735.78125 231.1025696 108299.8671875 232.1472321 50500.2109375 233.1183167 169399.234375 235.1341095 2253719.5 235.1702728 59506.84765625 239.1663361 50263.29296875 241.1604919 73769.75 243.1754913 327965.25 253.196228 221158.4375 255.1764374 67010.1796875 269.1914368 334510.6875 271.2069092 8546003 289.2179565 119683.953125 291.1963196 80894.1015625 297.1858215 178560.109375 315.1968079 1339442.375 333.207428 1294153.75 342.2492065 38380.76171875 END IONS BEGIN IONS SPECTRUMID=490 NAME=15-HETE (LMFA03060087) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=40,50,60 RTINSECONDS=6.02 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=100 57.03461838 107406.609375 59.0138588 1033676.8125 59.75007629 2653.0544433594 61.83852386 2553.1135253906 65.03970337 11586.430664062 67.05535889 40112.37890625 69.03452301 11484.263671875 71.01387787 48782.546875 71.05017853 3039.6057128906 71.36716461 2477.0922851563 73.02957916 3571.2014160156 80.36370087 2238.8115234375 81.03462219 10726.20703125 81.07089996 4315.5654296875 83.05029297 52191.19921875 85.06587219 8986.794921875 91.05548096 15699.112304688 93.03458405 3140.4052734375 93.07093811 23314.53515625 95.05020905 8292.7021484375 95.086586 3490.7739257813 97.06595612 31553.62109375 99.08158112 83917.578125 105.0709457 13656.23828125 106.0420761 2885.2041015625 107.0501404 4695.6689453125 107.0867004 46542.609375 109.0659561 11308.697265625 113.0608444 2823.9919433594 113.0972366 333510.75 113.569603 2466.20703125 115.0554428 4660.396484375 117.0711212 23105.03125 119.0867157 20556.232421875 121.0658722 8634.3896484375 121.102356 155441.21875 123.0816727 3676.685546875 123.1180344 4015.0913085938 127.0765686 5649.3803710938 127.1126404 8672.1416015625 131.0865631 3710.0070800781 133.0658569 3191.1789550781 133.102356 30493.857421875 135.081543 4034.5754394531 135.1178741 19041.369140625 137.1340179 3277.0659179688 139.1128845 78859.375 139.1197052 3736.0166015625 141.092041 8033.25390625 147.0819092 2647.6354980469 147.1179962 84853.9140625 149.0608215 3826.4345703125 149.097229 6399.9741210938 149.1336975 52117.69140625 153.1286469 5409.8510742188 159.0811462 6860.3095703125 159.1173553 5563.1684570313 161.1338654 21884.7890625 163.0766449 27927.287109375 163.1493683 27947.048828125 165.1286621 7811.6245117188 167.1078644 12211.7578125 173.09729 4456.8793945313 175.112915 6501.5087890625 175.149231 224101.578125 177.0923004 16075.060546875 177.1647797 11443.83984375 179.1074524 2940.4116210938 179.1439972 4156.6323242188 183.1177063 11075.415039062 185.0962982 2565.6064453125 189.1648407 28390.787109375 191.1078796 6232.4794921875 193.1231689 11980.436523438 199.1128082 4663.6225585938 201.1282959 20561.357421875 203.1079407 5395.25390625 203.1439972 9242.8447265625 203.1805115 113999.5703125 205.1231232 10189.645507812 215.1809692 13104.735351562 217.1233215 6685.9541015625 219.1390839 79927.6484375 221.1547241 25503.37109375 223.1708527 13238.4296875 223.6863708 2558.1650390625 229.1962128 50276.45703125 245.1902618 5220.7856445313 247.2067719 4208.3823242188 255.2117004 2734.857421875 257.2276001 221904.546875 265.196228 4350.6010742188 273.2226257 4419.3217773438 275.2384338 23942.67578125 281.1897888 2797.5119628906 283.2070007 18309.798828125 301.2174072 163160.53125 319.2282104 57020.85546875 330.9816589 2221.5927734375 339.7463074 2314.6828613281 END IONS BEGIN IONS SPECTRUMID=491 NAME=17-HETE (LMFA03060091) SMILES=C(/C/C=C\C/C=C\CC(O)CCC)=C/C/C=C\CCCC(=O)O FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=40,50,60 RTINSECONDS=5.39 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=78 54.03582001 1608.6284179688 57.03461456 11979.411132812 58.13100433 1394.2719726563 59.01388168 207826.390625 67.05538177 7359.2333984375 67.68682098 1567.5352783203 69.034729 2172.2109375 71.0138855 17320.748046875 71.05027771 27082.9921875 81.03478241 2693.7802734375 83.05028534 18270.28125 85.06594849 42739.34765625 86.23680878 1460.2744140625 89.22519684 1890.4786376953 89.95593262 1586.8907470703 91.05542755 2843.5095214844 93.07103729 4005.2270507813 95.05027008 3039.9064941406 97.06593323 6850.7836914063 98.43643188 1560.6525878906 99.08169556 4086.9985351563 103.2062073 1426.3375244141 105.0708847 1481.7684326172 107.0866241 10830.643554688 109.0659256 5260.3852539063 111.0816116 3937.3752441406 111.3137665 1386.0379638672 111.9346313 1402.1954345703 117.3566513 1584.9376220703 119.0867462 3101.6616210938 121.1024094 12328.182617188 123.0818405 1718.9229736328 127.076622 3153.9848632813 133.1021729 2285.453125 135.0818634 3727.533203125 135.118103 8722.6279296875 137.097168 1944.7764892578 140.4273834 1548.9965820313 141.0921478 1894.8012695313 147.117981 2666.6481933594 149.0974731 3371.0393066406 149.1336212 16995.330078125 159.0815735 1906.8903808594 161.133728 4285.5395507813 163.0765991 4951.2543945313 167.1076508 3359.0104980469 173.1334686 2243.0458984375 175.1127625 4526.0590820313 175.1494293 15323.55078125 177.0921783 6442.716796875 177.1651306 2309.1025390625 181.4507294 1371.0971679688 184.4135437 1505.7127685547 191.1076965 6306.9370117188 193.1232147 11644.443359375 203.1805878 33117.515625 205.1239014 2015.8648681641 211.1490784 2281.5356445313 221.1558228 2426.0246582031 223.1704407 3200.6555175781 227.1441498 1847.8822021484 229.1596375 7173.7607421875 231.1390686 2473.9809570313 231.1755066 1971.3421630859 245.1547241 3074.93359375 247.1704559 72730.609375 249.1862335 3077.1025390625 257.2273865 16692.9921875 273.2223206 2204.2307128906 275.2380981 4435.1767578125 278.3995361 1443.4801025391 279.6329956 1475.5305175781 283.2080994 3048.5981445313 301.2175903 47178.4765625 317.2113342 2168.9616699219 319.2281799 23620.7734375 326.1893616 1594.4995117188 342.6166382 1576.6033935547 END IONS BEGIN IONS SPECTRUMID=492 NAME=18-HETE (LMFA03060092) SMILES=C(/C/C=C\C/C=C\CCC(O)CC)=C/C/C=C\CCCC(=O)O FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=40,50,60 RTINSECONDS=5.29 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=106 51.03171921 1537.4837646484 55.01900101 2630.8159179688 55.44563675 1425.5667724609 57.0345993 98860.0234375 58.0060463 4605.7211914063 59.01387024 452128.5625 59.76666641 1400.7397460938 65.76707458 1353.2145996094 67.0553894 16303.6328125 69.0345993 3849.9873046875 71.01139069 2557.2434082031 71.01389313 65002.96875 71.05028534 124372.90625 79.05541992 1964.9768066406 81.03463745 9894.896484375 81.07104492 5590.8579101563 82.12898254 1462.1590576172 83.05028534 37545.46875 85.06593323 11687.3203125 91.05529785 6082.9946289063 93.07094574 9411.9462890625 95.0503006 5826.2373046875 95.08668518 3040.3452148438 97.06596375 18394.96875 99.04517365 1691.2529296875 99.08163452 6588.208984375 101.0607224 1937.7982177734 106.042511 1846.9195556641 106.1143265 1527.5334472656 107.0866547 36712.3828125 109.0660553 10400.600585938 111.0816422 2845.5710449219 113.0608444 2541.4455566406 113.0718231 1636.0079345703 117.0710144 2081.1462402344 119.086647 8105.4404296875 121.0659332 2637.5078125 121.1023483 35721.32421875 123.0817337 4802.890625 125.0972443 3482.1333007813 127.076622 5402.8608398438 133.0658417 2152.0620117188 133.1027374 7356.2158203125 133.740448 1768.5974121094 135.081665 10499.435546875 135.1180267 32574.158203125 137.0972137 2018.8076171875 139.0767059 1872.6661376953 139.1128693 4585.4169921875 141.0921478 7482.3549804688 146.1780548 1817.0145263672 147.1180573 6290.2485351563 149.0974579 7547.0048828125 149.1338043 11925.358398438 153.1287079 4419.9970703125 155.1074219 2074.2153320313 159.0817719 4396.9399414063 161.0970764 2932.0151367188 161.1334534 7616.7612304688 163.0764923 9091.91015625 163.1494141 20115.533203125 167.1080017 4090.3461914063 167.1441193 3230.0463867188 169.1238708 2486.1491699219 173.0973969 2119.5354003906 175.1130066 3895.2475585938 175.1496124 7173.765625 177.0921783 19488.396484375 181.1234283 4218.9321289063 183.1401062 2207.6711425781 187.1489716 2071.7084960938 189.1648407 27588.87890625 191.1080017 10725.87890625 193.1234741 3547.560546875 203.1804352 8184.7133789063 205.1234283 5331.0581054688 207.1394348 5154.0424804688 209.1542664 2443.8154296875 215.1797485 2026.0543212891 217.1234283 2518.3881835938 217.1605835 3789.0979003906 217.196228 51744.1640625 223.1705322 5028.0263671875 225.1656799 1958.3541259766 229.1963501 3913.7778320313 231.1389618 3842.1760253906 233.1552124 2104.8029785156 235.1707458 5622.6459960938 241.1820526 1726.5955810547 243.1752777 16187.797851562 245.1549377 4882.078125 245.1910553 6659.3784179688 247.1702881 2651.4968261719 257.2276611 33478.5703125 259.1702271 6414.6401367188 261.1861572 228441.3125 263.2009888 3889.9060058594 273.2226562 9411.4189453125 275.2380676 19390.22265625 283.2062988 7525.4340820313 292.6496582 1815.1923828125 299.2009888 2570.0998535156 301.2175598 110420.0546875 302.2223511 1988.3037109375 317.2128906 6632.3666992188 319.2281494 108085.4453125 END IONS BEGIN IONS SPECTRUMID=770 NAME=15-Oxo-ETE (LMFA03060051) SMILES=C(/C/C=C\C=C\C(=O)CCCCC)=C/C/C=C\CCCC(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.63 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=54 58.9 10455 93.1132 60909 97.1 4090.9091 107.0216 361820 113.0591 1240000 117 4545.4545 117.2 3636.3636 121.1059 139550 127.1 9090.9091 133.179 10909 139.0275 276820 140.7065 10455 141.1 5909.0909 147.0791 364090 150.9 17273 153.0333 45909 158.992 61364 162.6333 6818.1818 163.1 13636 164.7 23636 164.9309 36818 165.3593 68636 167.3533 11364 172.8 5909.0909 173 5000 175.1179 72273 177.02 65000 178.075 13636 178.9895 38182 191.2088 99091 200.9333 25455 201.4 4545.4545 203.1015 175910 217.07 11818 219.0613 263640 234.9417 63182 238.8469 17727 239.2583 20000 244.7692 17273 245.2774 37273 249.1643 18182 252.9 3636.3636 255.0786 23636 256.8941 72273 266.9064 120450 268.5 7727.2727 268.9671 51818 273.1524 1210500 276.9449 148180 289.0447 37727 296.9441 299550 299.2053 132270 302.29 4090.9091 317.0204 2816400 END IONS BEGIN IONS SPECTRUMID=493 NAME=(+/-)5,6-DiHETrE (LMFA03050004) SMILES=C(/C=C\CC(O)C(O)CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,10-9-,13-12- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=40,50,60 RTINSECONDS=5.33 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=62 57.03461075 66147.4296875 58.00604248 41769.0390625 59.01387787 540247.9375 63.83097458 2419.1774902344 65.03975677 3354.0715332031 69.03461456 20707.6328125 70.47547913 2600.3679199219 71.01390076 524230.78125 71.05027771 264390.59375 73.02954102 460035.75 73.06591797 20926.822265625 81.03456879 35817.921875 83.05027771 86057.6015625 84.73002625 2397.2180175781 85.02954102 28970.392578125 85.06596375 12191.237304688 87.04519653 42473.37890625 95.05040741 4644.3706054688 97.02950287 26416.21875 97.06589508 6805.876953125 99.04519653 198219.734375 99.08166504 6963.5747070313 101.0608368 293268.84375 109.066246 4734.970703125 109.4193192 2452.4387207031 110.8338776 2434.9289550781 111.045372 5190.4633789063 111.0815811 2829.046875 113.0970993 3376.1938476563 115.0401917 71011.3046875 115.0764542 28422.994140625 125.0608597 3747.6638183594 125.0968018 2908.6608886719 126.9066315 2207.1596679688 127.0400009 30116.677734375 129.0560455 10783.9140625 137.1340485 4422.11328125 141.5075989 2559.005859375 144.042923 3086.720703125 145.0507202 319744.90625 155.0718079 4559.5224609375 163.1494446 40965.609375 177.1648712 9415.2451171875 187.6805573 2726.2622070313 191.1806641 71833.1796875 191.1911774 4107.3452148438 203.1806946 18105.3203125 205.1966553 4682.439453125 219.1754456 12084.83203125 246.6046448 2575.0776367188 247.206665 10471.252929688 257.2278442 19328.30078125 259.2065125 4133.0346679688 273.2229919 5303.8647460938 275.2384949 7239.8408203125 285.68573 2560.6906738281 301.2178955 11252.493164062 319.2283936 33064.62109375 322.9436035 2757.8720703125 335.2229614 5241.7216796875 337.2388306 56996.3671875 348.8342896 2611.7395019531 END IONS BEGIN IONS SPECTRUMID=494 NAME=PGB2-d4 (LMFA03010251) SMILES=C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H26D4O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=337.2322 COLLISION_ENERGY=40,50,60 RTINSECONDS=2.57 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=71 52.20689011 1513.7144775391 54.94296646 1478.591796875 57.0345726 59616.859375 59.01384354 26261.17578125 60.02014923 9223.6611328125 69.06793976 3667.8647460938 70.07427216 4320.9345703125 80.0267868 3959.9309082031 80.55997467 1570.3607177734 81.03479767 2758.7854003906 84.05653381 1608.1295166016 85.06596375 3744.4050292969 93.03470612 4328.421875 94.69697571 1439.3350830078 95.05033875 3413.1779785156 97.0627594 1734.3692626953 101.8838882 2126.3950195313 105.7590561 1593.9281005859 106.0425949 5927.8115234375 107.0502701 3728.0573730469 108.0565338 1539.0888671875 109.0660019 17914.98046875 110.0721664 24815.75 111.0778427 10951.284179688 111.0825882 3287.2514648438 113.097229 170121.21875 114.1041565 2184.6213378906 122.072258 6641.6201171875 123.0783081 9380.1806640625 128.0799866 2819.9182128906 131.1016998 2543.8403320313 135.081604 1984.5744628906 136.0875549 1797.994140625 137.0932312 7248.3149414063 138.1037445 8718.8125 139.1098022 5002.62890625 143.0499115 1539.9837646484 161.0609741 3572.4536132813 163.1131744 2857.0146484375 164.1155396 2670.6171875 165.1243286 5517.6044921875 166.1311646 2816.7717285156 167.1379547 27027.357421875 176.1162262 1716.8253173828 177.1227264 5174.2666015625 178.1316833 2411.9411621094 179.1380463 97253.890625 187.1283264 3769.4897460938 189.0920105 1593.6370849609 189.1434631 1450.7849121094 193.1538086 5281.4682617188 195.169281 40396.72265625 203.1380157 1874.4981689453 204.1157532 36723.03515625 204.8634949 1463.3634033203 206.1311646 20469.255859375 211.1278992 13247.823242188 213.1437531 4512.689453125 221.148407 19463.513671875 223.1280975 2950.9506835938 225.1438141 3068.5844726563 239.1591797 76076.9765625 257.5870056 1635.0866699219 273.2190552 1595.8637695313 275.2317505 10896.895507812 290.5778809 1757.3623046875 293.2433167 2323.8322753906 295.2199707 3615.75 301.211731 1859.2045898438 319.2218628 25341.87890625 337.2325134 26525.576171875 END IONS BEGIN IONS SPECTRUMID=495 NAME=(+/-)15-HETE-d8 (LMFA03060125) SMILES=C(O)(=O)CCC/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C=C(/[2H])\C([2H])(O)CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/i4D,5D,8D,9D,10D,11D,17D,19D ADDUCT=[M-H]- PEPMASS=327.2781 COLLISION_ENERGY=40,50,60 RTINSECONDS=5.88 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=66 52.54412079 1610.2717285156 56.65618134 1413.4514160156 57.44896317 1379.0079345703 58.04088211 7198.4775390625 59.01387405 125727.96875 59.04728699 3654.2109375 60.02014923 16308.237304688 67.41718292 1418.755859375 70.07429504 3264.0595703125 71.01394653 6652.1528320313 71.08049011 2422.0969238281 83.05024719 2528.9770507813 84.05665588 2387.7302246094 91.08026123 1436.6796875 94.07420349 1586.1840820313 97.0657196 1755.7926025391 100.0878601 15189.282226562 100.9335785 8153.6694335938 102.5658188 1522.6340332031 102.5976334 1539.8654785156 106.8574982 1438.0151367188 110.1056213 2039.5804443359 111.1121368 1705.2327880859 113.0973892 2600.916015625 114.1034775 16622.431640625 115.1099167 11713.43359375 115.920845 2017.1586914063 124.1213989 2522.3383789063 125.1274948 5722.455078125 126.1338272 2460.8244628906 127.1400452 4454.2265625 128.1464996 2916.623046875 141.1258392 5438.841796875 142.1316376 2297.0673828125 153.1583252 1756.4372558594 154.1621704 8422.5390625 155.1720276 1422.6435546875 165.0899353 1579.4599609375 166.0951996 2988.3330078125 167.1735687 2303.6262207031 180.1808624 1934.4609375 181.187088 6560.5180664063 182.1932373 21362.763671875 195.2026978 2669.1511230469 196.2090607 2056.580078125 197.3975525 1430.3267822266 204.8034821 1383.9197998047 208.172821 2509.9453125 209.2179718 4309.9931640625 210.2246094 3929.6494140625 211.2314301 1835.6368408203 221.9763336 1459.1606445313 226.1829376 16178.80078125 229.2050629 2110.892578125 236.2409363 3026.7280273438 237.2475891 1557.1981201172 250.1692047 1419.533203125 259.4337463 1599.5882568359 264.2718506 10661.477539062 265.2776794 22685.12109375 283.2887878 2954.6059570313 290.2505798 1798.7708740234 308.2608643 12134.010742188 309.2675171 22192.560546875 327.1868896 1482.7478027344 327.2789307 5157.1782226563 END IONS BEGIN IONS SPECTRUMID=497 NAME=15S-HETE-d8 (LMFA03060080) SMILES=C(O)(=O)CCC/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C=C(/[2H])\[C@@]([2H])(O)CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1/i4D,5D,8D,9D,10D,11D,17D,19D ADDUCT=[M-H]- PEPMASS=327.2781 COLLISION_ENERGY=40,50,60 RTINSECONDS=5.87 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=44 51.82803345 1731.8392333984 52.38554382 1394.0882568359 58.04098892 3036.9807128906 59.01387787 80395.046875 59.04725266 2802.9855957031 60.02018738 11834.69140625 60.2350769 1398.8994140625 62.30771255 1551.0823974609 64.7342453 1469.9375 70.07426453 3227.4650878906 71.01394653 4460.501953125 71.73808289 1439.0847167969 83.76301575 1473.3347167969 84.05670166 3149.8549804688 100.0879135 7462.4165039063 100.9336395 7539.958984375 102.0831299 1347.3721923828 107.8308105 1571.1060791016 108.5674362 1473.1320800781 113.0975418 2410.8229980469 114.1036987 11745.39453125 115.1098022 7457.2001953125 115.9208679 1366.9417724609 121.372879 1359.4345703125 125.1276779 3326.3603515625 127.1402588 3082.6223144531 140.1196899 1535.8880615234 141.1255798 3506.9353027344 153.1581879 2192.6254882813 154.1621857 5160.4560546875 181.1873779 4578.9790039063 182.1931152 12695.748046875 199.1607971 1570.4575195313 207.1661072 4064.5217285156 209.218277 3929.66796875 210.2246857 3063.7438964844 211.2309723 1740.3298339844 226.182663 8740.328125 229.2051239 1950.0191650391 264.2714539 7859.8686523438 265.2775269 11924.849609375 308.2612915 8638.373046875 309.2678833 16385.115234375 327.2778625 6729.291015625 END IONS BEGIN IONS SPECTRUMID=498 NAME=6-keto-PGF1alpha (LMFA03010001) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O FORMULA=C20H34O6 INCHI=InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=369.2283 COLLISION_ENERGY=40,50,60 RTINSECONDS=1.28 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=121 57.03464127 197839.109375 59.01387405 267387.96875 64.41381836 30084.6171875 69.03469086 103957.7734375 69.10227966 28189.580078125 69.17253876 33911.36328125 71.01391602 351253.3125 76.72551727 29488.068359375 79.05535126 33896.57421875 80.0267868 393480.5 81.03464508 518003 83.0503006 3101448.75 85.02950287 41907.515625 93.03466797 119393.5390625 95.05042267 352880.46875 97.0295639 38140.23828125 97.06594849 192797.5 99.08159637 434239.40625 105.0710449 1115946.5 106.0424042 84730.3046875 107.0502701 113831.796875 109.0659943 123469.0625 109.7300949 28451.666015625 113.0972748 858332.0625 113.9005203 27888.90234375 119.0503387 87788.5390625 119.0867844 48608.0078125 120.058136 865487.1875 121.065979 1676098.125 121.1024094 395174.8125 122.0739136 118650.8828125 123.0452423 37742.30078125 123.0815582 423172.96875 123.1179199 135851.28125 125.0608826 426488.09375 127.0401382 82390.890625 131.0497284 32772.0703125 133.065918 315981.5625 134.0738068 148081.515625 135.0816498 856863 135.0878143 61431.546875 136.0526428 42592.23828125 137.0972748 1193612.875 139.0765533 52488.5390625 139.1129456 41903.921875 143.0714569 1361780 145.1024933 245683.609375 146.0738831 58309.99609375 147.0816498 164038.203125 147.139801 30505.923828125 148.0532684 30995.052734375 148.0894165 145024.25 149.0606842 62223.69140625 149.0974731 95830.03125 149.1335602 104649.0625 151.1127777 77602.5078125 153.7289886 31949.337890625 159.0820007 34313.86328125 160.0896149 61277.09375 161.0972137 121621.6875 163.1129303 7606996 165.12854 100310.8984375 166.0636139 117604.4765625 169.0872803 35178.5234375 171.1178131 58397.390625 174.1051636 54320.4609375 175.1134491 59416.9375 177.1285095 145000.796875 179.1072845 39630.05078125 179.1446991 71114.2421875 181.0870667 120216.796875 184.0741272 421882.4375 187.1132507 37266.86328125 187.1493378 1042983.375 189.0920868 272449.8125 189.1284637 508230.9375 189.1645966 41544.07421875 191.144516 46032.64453125 202.1362457 38790.3671875 203.1440125 92920.296875 203.1808777 88540.2734375 204.1516724 242406.640625 205.1235046 102772.2421875 205.1598816 1091887.25 207.1027222 2436446.5 210.0899506 43713.0703125 213.4495392 34140.55078125 215.1078339 120241.3828125 216.152832 32050.822265625 217.1598663 249184.40625 217.1967163 32821.0390625 223.1703949 120775.734375 227.1806946 365160.1875 233.1184387 298171 243.1753387 162427.4375 243.2124329 61103.58203125 245.1911316 7072051 249.1490173 50237.93359375 251.1286316 69235.4765625 253.1955414 71198.21875 261.2217102 46340.98046875 263.2018127 767078.5625 271.1701965 192256.90625 271.2068481 373359.0625 279.1964111 328810.9375 281.2123108 206581.984375 287.2019653 68567.296875 289.1812134 989002.8125 289.2165833 109223.9765625 297.1877747 41661.3046875 297.2065125 36225.80859375 305.2131042 58281.546875 307.1914978 328060.21875 315.1966858 610942.75 323.2228394 32062.337890625 325.2026672 270218.28125 333.2076416 314708.21875 351.2174072 265020.5 357.467926 30299.681640625 369.2282715 714094.25 371.980835 33693.78125 END IONS BEGIN IONS SPECTRUMID=499 NAME=PGF2alpha (LMFA03010002) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=40,50,60 RTINSECONDS=1.47 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=357 50.0137144 66.157409668 50.05355485 59.3416976929 50.33697981 52.9571304321 50.66513661 53.313243866 50.73814884 51.4336509705 51.27716338 58.4055786133 51.72045032 58.5517845154 52.11750215 54.0319671631 52.22426905 56.0029449463 52.23182223 59.2586097717 52.81832855 56.0525245667 52.86652636 57.7799720764 53.17642673 55.4777603149 53.33409347 68.0171279907 53.55640041 70.4126052856 53.88121068 53.3065948486 54.59936126 53.9024391174 54.73458556 56.4071731567 55.09133046 58.2136535645 55.11102876 52.18516922 55.18818873 56.3689575195 55.21430451 57.2855300903 55.76165298 57.7523956299 55.79443274 56.5290145874 55.8863452 52.0813369751 56.0084453 52.5122947693 56.17794758 57.6278839111 56.71781877 59.6870384216 56.77090693 54.6514549255 57.03482581 57.2694816589 57.03684871 57.2630462646 57.50050035 61.1539993286 57.92740559 57.6718521118 58.9506431 67.5099182129 59.01391253 3432.1284179688 59.39833834 52.0914916992 59.57651312 54.9136314392 59.58482105 51.6237106323 59.63342978 56.0116577148 60.65195098 53.554725647 61.20962432 61.7770767212 61.26401924 65.1179199219 61.59328738 63.0915184021 62.04217487 54.1495361328 62.05182177 64.9676208496 62.90886075 53.297908783 63.19114193 57.6445846558 63.64030858 54.1474456787 63.80017855 63.7439079285 65.15940628 59.4975738525 65.18818975 50.2014198303 65.31510058 55.8676681519 65.4566192 64.8202438354 65.46773107 61.7044258118 65.64107302 68.3606033325 66.07152133 57.8161811829 66.0742568 54.5199394226 66.10941106 58.1711349487 66.22433381 54.1515312195 66.58627372 58.4285011292 66.75776914 59.8065071106 67.31959655 52.1837005615 67.43261888 59.4600753784 67.46431883 59.1624412537 67.52588957 58.283290863 67.57392515 56.2593536377 67.904629 56.5998382568 68.03984051 53.5463562012 69.03469797 1013.6278076172 69.94898168 56.3247756958 70.04984839 52.7013015747 70.73402419 55.4325675964 71.01397573 1056.8337402344 71.44523296 62.3627662659 71.78332213 56.2255439758 72.65914085 57.3661270142 72.70815049 57.1426277161 73.18914551 50.0066146851 73.80726067 60.4882888794 74.48167349 56.2294044495 74.85699389 57.292930603 75.27609529 64.3647384644 75.99966715 58.1862602234 76.00176991 52.4723091125 76.00852881 58.5348548889 76.17866185 60.0479621887 76.67754141 59.4718170166 76.98890398 59.3596725464 77.08838254 51.9495697021 77.28086305 51.9610557556 77.90912359 56.5661354065 78.11881498 53.7262306213 78.32627659 58.6664466858 78.54579999 56.1279411316 79.12517885 50.4010505676 79.21825095 61.7044334412 79.37889226 51.6437644958 79.57962262 55.6481246948 79.75638584 50.6790885925 80.16136753 57.1539802551 80.4219224 56.3515434265 80.77816002 47.9473266602 80.94830478 57.9042434692 80.98029707 56.0106201172 81.61051393 55.5170478821 82.17527458 63.467540741 82.26749485 55.1051330566 83.0503567 2809.6303710938 83.62194541 55.9214553833 84.41061491 51.3835144043 84.60793959 59.2829933167 85.03414301 57.4265327454 85.05960277 59.2470436096 85.49880248 52.532497406 85.99299269 58.9877853394 86.5771416 56.5401763916 86.99205267 59.6795959473 88.25439648 60.7307624817 88.63845253 56.9328727722 89.21734315 58.2878112793 89.25846028 53.628993988 89.88434898 55.5144615173 90.22027641 50.977016449 90.25527226 52.6074981689 90.41358541 53.6052894592 90.53610283 58.5879440308 90.59783973 61.5037498474 90.94897819 51.2461929321 91.03183874 50.3387985229 91.25007157 55.3023376465 92.45595492 56.7473144531 92.53457427 53.6251869202 93.57608309 64.7409439087 93.65182151 60.7012023926 94.27774768 59.1600151062 95.05044269 89.8948898315 95.19407215 65.2135543823 95.83372662 50.0944709778 96.78578417 53.8809165955 96.9711641 57.7448120117 97.06608996 492.4144897461 99.0816632 923.4146118164 100.3582269 61.3551139832 100.5523357 64.7252120972 101.2897493 62.9860343933 101.3185814 61.8142662048 101.6924145 60.5135765076 102.2684667 51.118144989 102.3434226 65.1669998169 103.3662252 55.7164421082 103.7103701 61.0716056824 104.3855749 54.4416007996 104.9305683 53.8440208435 105.5871469 61.8877220154 105.6909023 54.9744682312 109.0661578 118.251083374 109.1066031 58.7020263672 109.9100978 69.6523132324 109.9599654 61.2047691345 110.2816575 61.0070343018 110.833678 52.8228988647 111.0817334 2122.716796875 111.4844602 69.9092636108 113.0973443 1090.6545410156 113.7315511 56.4114723206 114.4661186 57.3780479431 116.0264676 55.1122055054 117.0118291 64.3134918213 118.933122 56.7589530945 119.7139756 60.8165435791 119.9597612 55.8909988403 120.3163959 76.9525146484 121.0793676 67.7945022583 122.1089395 55.3397483826 122.1217401 55.4453697205 123.946283 65.372253418 124.8069912 60.1381568909 124.9531163 64.4621124268 125.0610781 116.4152069092 126.0926087 56.7977676392 126.1378283 58.028755188 126.7197872 62.7394866943 126.7832051 55.1070518494 126.8364168 62.3343544006 126.8951988 60.5030097961 127.9896234 58.8504257202 128.2982724 69.8011398315 131.751462 64.5022735596 132.1128203 57.300567627 135.1183381 54.0140800476 136.4381092 62.5739631653 137.097396 548.9795532227 139.1128348 73.1056289673 139.3333033 62.5514259338 139.3396214 52.0252380371 139.5372546 56.4557609558 139.8863716 54.3350028992 140.0442383 51.066318512 140.4501823 64.0731124878 141.0745418 55.3603439331 141.4415179 54.9353218079 141.5174188 80.7431945801 141.7042918 52.6047210693 141.7297325 55.2088775635 143.2121174 53.1822280884 143.2320825 79.986114502 143.4222776 56.3180427551 143.5943627 55.2414398193 144.8266541 62.4777183533 145.6872363 55.7004165649 146.3189608 60.0863189697 147.0060316 52.2338371277 147.1182075 344.8748474121 147.7318439 54.958568573 147.7532884 65.9367828369 148.7261952 54.460647583 150.7100228 60.7056617737 152.4714199 54.5035629272 153.9306639 53.9812355042 154.1326763 56.390537262 155.7820439 72.7647399902 158.701967 73.2132873535 160.874308 57.7265205383 161.6611494 60.3918571472 162.1453888 58.11195755 163.113563 232.7758331299 165.128594 4126.5424804688 165.2315031 54.2999267578 166.5361437 55.8604698181 166.5902116 58.9950828552 167.1439931 56.6280860901 167.7961527 60.5645332336 171.1028347 2387.6164550781 171.9596928 60.5759086609 173.1338719 210.1456298828 173.2650119 50.7382659912 173.4611609 58.2990036011 176.3975884 66.0937347412 176.8761114 58.6830329895 177.0454129 58.9542694092 178.4996858 53.1145362854 179.5015199 61.6248779297 180.1156663 136.6857757568 181.1237994 1652.0543212891 181.5068663 58.7919464111 183.2982851 57.4014358521 185.1539657 58.0482254028 185.269154 63.2189979553 187.0267994 63.2876205444 188.833564 63.9199523926 190.4717614 71.1493148804 191.1077731 479.1327514648 191.1444278 523.2608642578 191.4372898 52.7807388306 191.6808068 57.1741447449 191.696919 54.2408866882 192.0736384 55.7248420715 193.1235096 7501.3486328125 193.160094 3007.2470703125 194.4667236 53.8721237183 196.7070953 54.873260498 198.9106414 60.2470779419 199.9929621 56.6415748596 202.742392 59.3393859863 204.1786273 69.6889572144 205.8132888 54.1912345886 209.1187069 2086.1806640625 209.7164376 58.8078079224 210.6196785 54.2397575378 211.170943 168.4682617188 212.6747836 60.6410102844 217.1240324 152.8575592041 217.9232667 54.8519744873 219.1759016 525.6345214844 220.0859077 77.4504394531 220.9636515 57.8049087524 223.1028692 64.2199554443 224.9252049 66.4055633545 225.0190411 60.9311981201 225.6857444 63.7929992676 227.5516611 60.2496871948 228.5183725 53.5021095276 229.1965987 645.6024169922 230.1068847 58.27866745 232.0598936 67.6090011597 233.7536292 64.2224121094 234.4458491 55.3617515564 235.1346747 284.1893005371 236.0442784 62.6644706726 237.8856637 59.3545341492 239.2110494 65.9891662598 241.534589 56.0893821716 242.1314163 56.8225288391 242.4498756 66.3854141235 244.1777378 56.2403640747 245.1903745 232.8951263428 247.2071628 4803.888671875 247.515495 68.3256454468 248.2024329 53.9596939087 250.3501444 62.4482307434 255.0883503 59.7987213135 255.0932773 50.0144309998 255.0994563 61.7600784302 255.2120806 452.9725036621 259.079419 64.2524185181 262.0180901 59.1702041626 262.8577281 54.331615448 263.2018993 1527.4890136719 265.4739755 57.037147522 266.933963 60.88621521 267.1802574 63.5008354187 267.7637468 62.004901886 268.7021469 59.5477752686 271.7989267 66.5542144775 272.4879583 58.219909668 273.1861777 253.5106048584 273.2230113 474.8478088379 275.7300397 56.6928405762 277.9451241 57.9898414612 278.1143749 62.5923576355 280.0259998 55.0668640137 281.2124062 345.9040527344 287.4291271 56.149810791 288.263315 62.6088943481 288.4033892 56.8506507874 288.6860629 56.9409179688 291.1968401 4349.666015625 299.202253 315.7275695801 300.4729682 66.6650695801 306.2292377 59.7385368347 306.8939983 58.1215209961 307.5178203 51.2075843811 309.2075829 5483.3706054688 309.2257495 54.8956680298 309.8449895 55.6992301941 311.0894614 59.4837493896 311.5650897 57.3483467102 313.4158228 57.2787246704 315.4670811 72.0242767334 316.894146 63.8939666748 317.2122649 163.0345611572 317.4565235 60.5786590576 322.306558 62.1389770508 338.6699021 65.7130050659 341.7394647 65.0004425049 345.3976462 62.8634529114 349.9935255 65.1083145142 352.6701558 64.9152755737 353.095631 57.0707893372 353.2328213 1470.828125 354.0220376 62.8906440735 358.0342858 78.9206085205 358.3155132 58.7152862549 361.256276 58.8894195557 366.8224744 56.6603775024 370.2331881 61.1012840271 377.1706419 61.3352050781 END IONS BEGIN IONS SPECTRUMID=500 NAME=PGF3alpha (LMFA03010138) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=40,50,60 RTINSECONDS=0.96 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=1442 50.01975612 13.0231933594 50.04355939 11.5838708878 50.05740468 12.6678800583 50.06975626 13.1975250244 50.11598478 13.181681633 50.16421534 12.9493560791 50.23281411 13.6034975052 50.2586838 14.5087566376 50.34611522 13.1006069183 50.38661249 12.3827028275 50.38880772 12.2801485062 50.39656099 13.0035991669 50.45323753 11.9942808151 50.50990654 11.5394334793 50.55646856 11.8874998093 50.5863924 13.355132103 50.63898265 11.822725296 50.75145164 13.2674398422 50.77443557 11.0096740723 50.81924576 12.2637166977 50.82596002 12.9650115967 50.90609398 12.4180850983 50.98776911 11.5098028183 51.02477397 12.51567173 51.05275782 12.7763471603 51.06439727 14.1513595581 51.15081869 12.3818912506 51.24993959 11.0340499878 51.29707011 13.0091142654 51.36795517 14.2381792068 51.37683913 12.0516452789 51.40621913 12.8531837463 51.49617033 11.9921836853 51.57495434 12.9797477722 51.5825264 16.7294445038 51.61674051 12.3136529922 51.67319377 12.2710571289 51.67979251 26.2617301941 51.71046697 12.4598770142 51.8274092 11.0250263214 51.83698774 12.830280304 51.9458532 11.6121263504 52.08209755 14.0285339355 52.10584014 14.3280086517 52.12840193 13.6993074417 52.16064462 13.128947258 52.2112286 12.4965667725 52.2280005 12.8753881454 52.24542746 12.1734704971 52.24703608 12.4884929657 52.25715333 12.3282613754 52.32711873 12.169084549 52.35618332 11.2731695175 52.36078445 14.1368713379 52.40511007 17.624961853 52.45838914 12.1623926163 52.50473128 13.177649498 52.52053803 13.7742681503 52.56867371 13.3821268082 52.59003279 13.1449518204 52.76288593 12.6310510635 52.76724184 13.5394144058 52.77975086 12.3766679764 52.83265066 11.6713733673 52.83567229 11.1177015305 52.91992413 12.1507396698 52.96225059 14.2144355774 53.06650774 14.4814558029 53.10968406 11.7051153183 53.1933722 13.2903175354 53.2514936 11.4290933609 53.25355703 11.5343179703 53.28880657 11.1858654022 53.29351187 12.1672697067 53.30704819 13.6483573914 53.30871526 16.9822406769 53.38818526 11.2986268997 53.42456581 12.3981895447 53.56652004 12.8512268066 53.57757034 14.0000476837 53.60970806 12.1082239151 53.63087153 13.2239398956 53.70764739 14.2248544693 53.72183032 11.5375547409 53.74397759 12.7816572189 53.75938088 12.2619142532 53.79218929 14.3152961731 53.94658827 11.7470340729 53.97443573 11.5048370361 53.98788762 24.5348396301 53.99495605 11.6330242157 54.03199862 14.5086107254 54.0547463 11.7292766571 54.25229434 13.3863668442 54.25520589 11.9121789932 54.26908412 11.8021936417 54.28758761 12.5843439102 54.36659412 14.5833463669 54.4187175 15.2161827087 54.43843697 12.6791343689 54.52545955 13.288277626 54.60210158 12.0902080536 54.60330781 11.8978424072 54.61024469 12.7673463821 54.6393921 11.8942489624 54.8396909 14.8321323395 54.84824185 11.6341381073 55.00978825 11.7961578369 55.09392641 12.2404813766 55.12509964 12.1866140366 55.29254835 12.7874603271 55.40203023 12.0521402359 55.42639405 13.5909881592 55.63547721 12.8776721954 55.64705967 13.7391548157 55.65435696 11.586057663 55.72851637 12.1353359222 55.78246434 12.5668106079 55.80796442 13.2657394409 55.9127201 14.3178377151 55.98124915 15.5140237808 55.98508951 11.3317470551 56.00947149 14.1852235794 56.01099864 11.3034725189 56.08920907 14.3393707275 56.227034 11.5080986023 56.30100646 11.5167293549 56.32965051 11.9013996124 56.36516453 12.6457643509 56.37534606 11.5967521667 56.4626106 11.9071760178 56.71013774 13.0512075424 56.74714702 12.2428770065 56.88719916 15.0145730972 56.99456847 12.3039569855 57.03466765 248.9955444336 57.05221811 14.141368866 57.08974052 12.7404117584 57.14465767 11.8723526001 57.27615441 11.7239465714 57.28244406 13.5479593277 57.37798413 13.6821899414 57.42347547 11.9819231033 57.5440895 14.3626394272 57.54872394 12.3623332977 57.58776732 12.7971878052 57.62695757 11.953496933 57.74428468 12.9508247375 57.79071868 12.4209337234 57.92790927 14.3088130951 57.96699042 12.3101873398 58.00458917 12.0190591812 58.03693299 11.8145294189 58.07412889 11.8645858765 58.08232262 11.7280311584 58.11769997 11.8954973221 58.23783422 11.8408765793 58.29897225 14.319437027 58.38893763 12.1207914352 58.39066638 12.0276203156 58.40198758 11.9287519455 58.55092321 13.4689836502 58.56009748 11.7933578491 58.64225304 11.7828073502 58.68142161 12.9144468307 58.68807607 11.5537166595 58.73369163 13.5564289093 58.79031603 12.5453128815 58.86422772 11.5609140396 58.86802394 22.7973613739 58.91546795 11.754781723 59.0138789 6672.478515625 59.06504025 12.562620163 59.08364151 11.7930870056 59.13872353 14.1813087463 59.16275094 13.8014688492 59.18799125 14.8972120285 59.30205466 11.7242183685 59.3146097 11.583814621 59.38352683 11.3282499313 59.45468815 12.4905767441 59.4858889 12.3737077713 59.52771349 13.3127307892 59.54221058 23.6086101532 59.67022502 11.4474668503 59.72175535 11.6255817413 59.73343045 12.5262804031 59.74218668 12.977850914 59.76559292 13.2769784927 60.05849528 12.941151619 60.15187335 14.2696409225 60.17507208 13.0881242752 60.23088983 11.6659069061 60.36640785 14.2811040878 60.40861344 12.2658863068 60.52046513 14.6906919479 60.53470555 12.702955246 60.6676365 13.7907066345 60.67527747 11.3085269928 60.91148019 13.1079511642 60.93570879 11.9383659363 60.93639782 11.6947517395 60.93684619 11.6545209885 60.97226671 13.0364704132 61.09710656 12.632352829 61.11172935 11.5151319504 61.20352418 13.5276584625 61.21282675 12.6730890274 61.38823922 11.0962762833 61.46237892 16.9519195557 61.46916596 11.2729110718 61.54647614 12.7709531784 61.65761337 14.3087854385 61.66923695 12.5565462112 61.67735714 12.2705259323 61.82330133 11.5295066833 61.86533157 13.4761066437 61.94868974 12.989689827 61.98844659 110.78175354 62.0635271 12.1530675888 62.09508206 11.3451604843 62.40905847 12.0091342926 62.58218099 13.7908773422 62.58578814 11.3175668716 62.64614274 13.6562576294 62.791693 11.6592597961 62.82098655 11.3997478485 62.92140698 14.4976158142 62.93591817 11.6885576248 63.10773111 11.9017181396 63.17434617 11.8079833984 63.22892326 12.7145309448 63.40333685 12.2316770554 63.53175027 13.6300973892 63.56003168 13.961098671 63.58663601 14.6529884338 63.736802 13.1747398376 63.73957362 13.7414197922 63.75719602 15.1039733887 63.90002607 13.6589479446 63.93800091 12.408575058 63.96930084 13.4701337814 63.9966388 11.1773881912 64.03444773 11.9164361954 64.03761238 14.4852209091 64.11757251 11.8150539398 64.15974792 13.5601129532 64.17907188 13.6296596527 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13.7253723145 378.6591278 14.8745422363 END IONS BEGIN IONS SPECTRUMID=501 NAME=PGI2 (LMFA03010087) SMILES=[C@@H]1(O)C[C@@H]2O/C(=C\CCCC(=O)O)/C[C@@H]2[C@H]1/C=C/[C@@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=40,50,60 RTINSECONDS=1.27 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=471 50.1693711 42.3192977905 50.19949532 51.0532302856 50.22686847 39.1496353149 50.27686363 36.6487579346 50.51767071 44.5208320618 50.55709663 36.6965370178 50.87057975 39.6400032043 51.09090925 39.3572425842 51.13447579 37.4918937683 51.22970732 40.6652526855 51.23259141 38.2935638428 51.33969266 42.1578292847 51.80435884 38.4108772278 51.95894559 40.8953819275 52.07704225 45.7555389404 52.1484568 35.4356193542 52.15247954 40.6993675232 52.19207914 40.7925033569 52.22082738 42.4295310974 52.22341721 35.9544067383 52.29237542 37.2261581421 52.44930736 36.9368667603 52.79000885 38.9424743652 52.9154872 34.5468597412 53.48411457 37.4334754944 53.49542394 41.5511322021 53.75706025 37.3121681213 53.86149856 37.3602867126 53.8802604 35.8463287354 54.25250669 36.401008606 54.36331502 35.617477417 54.46091766 46.7153282166 54.51904342 41.1783485413 54.92924827 36.6959762573 54.9315343 39.1903495789 55.16463482 38.8048439026 55.60394958 40.4587249756 55.66959816 36.3458366394 55.97632042 39.3222198486 56.21083766 37.0560722351 56.46874012 35.5342788696 56.79720608 36.2415084839 57.1785882 44.5435752869 57.99918307 37.2719650269 58.41750047 40.997543335 58.64771368 38.2770309448 59.06990763 38.7051429749 59.20036958 44.7754631042 59.2535137 46.1511573792 59.31785347 42.413105011 59.51054225 43.6913986206 59.9678338 46.0683860779 60.17309065 40.1201057434 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47.6107711792 252.439975 39.5802459717 252.8276687 40.2547340393 254.3939046 40.5031356812 254.5134289 44.8911056519 255.3623403 39.592010498 257.1944222 43.9343032837 257.2533881 44.2566070557 259.5472952 40.3031349182 260.3365023 37.9145965576 260.8466483 40.4623794556 262.8456463 44.557636261 263.0357746 42.4611663818 263.3613502 43.6504707336 263.5848206 38.4842224121 264.2178278 42.7674293518 265.5088111 38.1466789246 266.6872729 42.1050605774 266.872596 35.9714241028 270.0763892 50.4010047913 271.2070991 1358.1871337891 271.3919172 38.4678955078 271.4789525 40.5154342651 273.5208106 36.8654251099 273.5268007 37.0026512146 274.3519637 41.4174079895 274.8790377 39.2764854431 275.0511995 37.5912704468 276.2878072 40.9992904663 276.6439443 40.4656410217 277.3790178 39.9406394958 277.7738389 36.4733505249 280.7769333 42.7552490234 288.6370476 41.412902832 290.6881076 38.9114837646 290.9484534 54.6586799622 297.5487868 39.0918807983 297.913159 39.9073410034 298.6389453 40.8815422058 301.7392285 39.9794235229 302.0826846 38.3122520447 303.6845504 40.4056167603 304.8116551 44.2552375793 307.3890416 42.2096290588 308.87914 45.7420463562 309.1079401 40.6572532654 313.7824918 41.7222709656 315.1969784 449.9381713867 323.2872457 48.7181358337 324.4421706 46.2531585693 330.0486643 40.6801567078 330.2755188 41.4278373718 330.6365705 39.2001419067 331.6671941 41.5794219971 332.4359743 53.0235939026 336.6463537 46.6134262085 342.6468435 38.7238426208 342.8241891 44.1605377197 343.3855096 43.8068847656 346.8457845 39.0195503235 349.067043 39.7806282043 351.217339 74.6132354736 357.6659942 41.295753479 357.8092687 44.7179031372 358.0461347 45.7686271667 361.8775207 43.4865760803 365.8234554 36.970615387 366.3147209 42.6775665283 368.6117798 59.7984313965 368.6533425 37.7223854065 372.8615726 41.340637207 374.0794847 37.1237220764 375.8637945 76.1895904541 END IONS BEGIN IONS SPECTRUMID=502 NAME=PGF2alpha-d4 (LMFA03010006) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H30D4O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=357.2585 COLLISION_ENERGY=45,55,65 RTINSECONDS=1.6 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=165 51.47174835 1744.3800048828 53.67535019 1884.5286865234 57.03459167 16231.54296875 58.04075623 3791.3603515625 59.01387024 160877.125 59.75255203 1816.5001220703 60.0201416 69232.53125 65.03970337 7920.7080078125 69.03456879 12170.99609375 69.06796265 2918.3205566406 70.04088593 26994.71484375 70.07421875 6569.2690429688 71.0138855 50937.8359375 71.04718018 30244.853515625 71.05020905 6722.8901367188 71.0803833 2190.8876953125 73.02646637 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119.0503311 4536.966796875 121.0629883 1858.2578125 121.0991669 10473.751953125 124.0881119 2009.8572998047 125.0971603 3393.5615234375 126.1002274 3176.236328125 127.1067734 6301.2788085938 127.1126938 3065.4458007813 128.0795898 13440.966796875 129.0862427 3966.4865722656 129.1219177 10411.087890625 131.1016388 7845.4340820313 131.1381531 5357.826171875 133.0813599 3249.4833984375 135.0806274 2103.0622558594 138.1035004 4172.3959960938 139.1100311 18070.548828125 140.1190948 2075.4538574219 141.122345 4319.5209960938 143.1379089 5652.8452148438 146.1086426 2458.298828125 147.117981 3168.5166015625 150.1369629 4231.6181640625 151.1066437 2335.8215332031 151.1429901 16770.83984375 153.1290436 4494.6186523438 153.1589203 5397.3515625 154.0939636 7285.2998046875 155.1447449 3117.8420410156 163.112793 3749.4599609375 165.1286926 54264.984375 166.1308594 1654.7644042969 166.1352234 2592.8364257813 167.1375275 17316.43359375 167.1456451 2239.2861328125 168.1475525 16266.360351562 169.117691 2391.3659667969 169.153656 115558.5546875 171.1690979 4385.7509765625 173.1121216 5077.5708007813 174.1215668 6347.09375 175.1278534 95761.96875 175.1489105 3210.267578125 176.153183 4712.8178710938 177.1223755 5436.8120117188 177.1587372 19685.60546875 180.1156006 16812.576171875 183.1398468 3060.5681152344 184.1438599 2085.2685546875 185.1485291 80423.2421875 186.1614532 3214.8598632813 187.1277924 4016.05078125 191.1443176 5330.8828125 193.1600494 2246.3530273438 193.1936493 2441.0771484375 194.1261597 3400.642578125 194.1661682 55183.06640625 195.1330261 28317.49609375 195.1718445 42226.89453125 196.1422729 12170.111328125 197.1485748 336661.21875 199.128006 3034.9301757813 201.1435852 3138.0590820313 202.1711273 3510.689453125 203.1379242 2716.3217773438 203.1772156 4566.7963867188 211.1641541 4362.8784179688 212.1768799 3786.0847167969 213.1435699 68346.8671875 215.1595001 15190.083007812 219.1722717 2098.2214355469 220.1817627 10689.149414062 221.1484985 15341.041992188 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339.2471313 4188.6455078125 357.257782 16571.12890625 END IONS BEGIN IONS SPECTRUMID=504 NAME=20-HETE (LMFA03060009) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=45,55,65 RTINSECONDS=5.15 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=64 56.91339874 1568.9447021484 57.03461838 3303.9260253906 59.01387405 193655.53125 67.05542755 5595.3520507813 69.03463745 3495.296875 71.01390839 31476.28515625 71.05023956 3486.875 79.31091309 1626.3166503906 80.02680206 1975.2252197266 81.03459167 6278.130859375 83.05028534 14677.397460938 85.06600952 3858.8227539063 87.50640869 1356.2447509766 91.05551147 3754.0920410156 93.07115936 2135.0783691406 95.05036926 3437.1215820313 97.0659256 5461.1948242188 102.7119141 1541.4057617188 107.0866165 9757.89453125 109.0660934 3782.1767578125 119.0867691 2216.9943847656 121.1022263 8716.3115234375 123.0816574 2808.5314941406 125.0971985 4002.1762695313 125.7198105 1501.7182617188 127.0766068 1584.8924560547 133.1025848 1920.8583984375 135.0815582 4213.0556640625 135.1180573 6547.177734375 136.8944092 1839.9675292969 139.1129303 2707.8623046875 141.0918427 1819.7593994141 146.6215363 1340.498046875 148.7277985 1447.5419921875 149.1334686 7989.8134765625 153.1285553 5170.0908203125 159.0813293 1543.978515625 161.133728 2478.6967773438 163.0766602 3474.1701660156 163.1494446 4836.9096679688 167.1444244 3042.2824707031 174.1048584 1918.24609375 175.1491852 1808.7102050781 177.0923309 4323.0043945313 177.1646118 1568.8565673828 179.1445312 1907.5736083984 191.1074219 2967.2177734375 203.1811981 2174.3757324219 217.1964722 2600.7583007813 229.1954498 1597.3157958984 239.5490112 1564.7858886719 245.1543732 2142.8349609375 245.1912537 4423.8774414063 245.2281036 2174.2036132813 257.2269897 3575.6479492188 263.2006531 1792.0548095703 271.2070923 1839.9703369141 273.2226868 5803.021484375 275.2385864 5779.5541992188 289.2173767 19221.935546875 293.9205933 1436.2531738281 301.2173157 16967.599609375 317.2140808 2762.3823242188 319.2280579 27324.640625 END IONS BEGIN IONS SPECTRUMID=505 NAME=8-isoPGF2alpha (LMFA03110001) SMILES=C([C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)/C=C\CCCC(O)=O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=45,55,65 RTINSECONDS=1.43 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=145 57.03459167 20425.056640625 59.0138588 157914.515625 61.11878586 1590.0266113281 61.61384964 2312.0075683594 61.68544006 2104.9055175781 65.03974915 6703.0043945313 67.05537415 8194.00390625 68.43979645 1757.0649414063 68.75767517 1659.1556396484 69.03460693 49713.27734375 71.01139832 3941.984375 71.01387024 66508.8671875 71.05026245 9975.2705078125 71.95571899 1713.8017578125 80.0268631 3202.873046875 81.03456879 12946.46875 81.07100677 3533.8483886719 83.05026245 108891.1953125 85.02944946 2505.4816894531 85.06586456 10454.897460938 87.51126862 2374.9013671875 91.05542755 6626.5952148438 93.03461456 4310.248046875 95.05028534 13671.047851562 95.21607208 1592.0778808594 97.06588745 23547.357421875 99.08155823 27153.49609375 99.0854187 2549.482421875 101.182312 1807.3250732422 105.070961 3771.2429199219 106.0425797 2770.6215820313 107.0503082 3318.6262207031 107.0864182 2763.921875 108.0582504 4242.015625 109.0659027 18867.705078125 109.1023788 1654.5408935547 111.081604 71316.765625 113.0610886 6536.8559570313 113.0972672 46946.51171875 114.2471924 1770.4772949219 115.0766068 1879.9774169922 117.0710144 2297.1359863281 118.9258194 1672.2810058594 119.0504227 5423.5078125 119.0866928 13801.0859375 120.0581131 4317.5380859375 121.06604 5711.06640625 121.1027374 2913.3190917969 121.218895 1550.8709716797 123.0816879 12155.114257812 125.060791 10160.80078125 125.0970078 8569.98828125 127.0764084 9194.7587890625 127.1129837 7341.8784179688 133.0661621 2526.2817382813 134.0736542 2722.3532714844 135.0818176 7683.0727539063 135.1181183 6398.6015625 135.6354828 1941.1085205078 137.0973663 24164.970703125 139.1128235 9110.53515625 145.1024475 4536.8134765625 146.0740051 1892.1325683594 147.1179504 16041.453125 148.0527954 1862.4602050781 148.0895081 1666.4093017578 149.0973358 4789.7290039063 149.1338806 4144.2416992188 150.0688629 3742.1669921875 151.1129608 4592.7216796875 153.0921631 2719.8203125 153.1286163 6572.8359375 155.1441803 3175.0607910156 161.0971375 2964.0263671875 163.1128235 18233.375 163.1496124 3922.4653320313 165.0923309 2074.8562011719 165.1284943 113447.1484375 165.1650543 2088.9787597656 167.1439056 14479.387695312 169.087326 3983.4943847656 171.1027527 53144.140625 173.0973663 4672.8999023438 173.1336212 28169.11328125 175.1128845 1694.6339111328 175.1495819 6547.8330078125 177.1285248 4509.1499023438 179.1444244 6454.650390625 180.1154785 11968.114257812 181.1234436 59028.78515625 183.1034546 3763.1694335938 183.1390991 5725.705078125 185.1546783 5364.6059570313 187.148941 3348.3962402344 189.1291962 3424.7534179688 190.1374664 1818.8951416016 191.1078796 21127.73828125 191.1441498 22789.830078125 191.1807251 3283.9958496094 193.1234436 193539.234375 193.15979 98352.859375 195.1029663 3302.3208007813 199.113205 3937.7622070313 199.1485901 2131.0170898438 201.1647339 16417.76953125 205.0867615 1819.0181884766 205.1603088 4997.0043945313 207.1394806 5301.3549804688 209.1184082 45621.6640625 211.1343842 6261.7373046875 211.1699829 8309.994140625 217.12323 15630.0234375 217.1961365 4879.1015625 219.1390839 3908.4724121094 219.1755066 31265.025390625 219.2122955 4720.9423828125 221.1187744 6409.0361328125 227.1810608 5208.21484375 229.1962433 27841.904296875 231.1755219 2809.6784667969 232.1831207 3040.6240234375 235.1338501 13962.05078125 235.2069702 3719.8020019531 237.1865997 4406.2495117188 238.1213531 2903.9079589844 245.1911774 12205.643554688 247.2068634 127851.2734375 255.2119293 27222.763671875 261.1863708 3198.4348144531 263.2017517 62916.66015625 265.217804 2667.4035644531 270.3646851 1738.8566894531 273.1856995 16901.466796875 273.2221985 20142.201171875 279.1966858 3274.2761230469 281.2120361 12141.196289062 289.1809082 2255.5278320313 289.217926 4596.7421875 291.1967163 69386.203125 299.2013245 15291.359375 309.2071838 51492.94921875 317.2119751 10188.083007812 335.2235107 5925.18359375 353.2323303 41020.7578125 357.9459229 1703.6771240234 END IONS BEGIN IONS SPECTRUMID=506 NAME=PGB2 (LMFA03010018) SMILES=C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=45,55,65 RTINSECONDS=2.58 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=106 51.35738373 3492.3352050781 51.65462875 2757.2104492188 57.03460693 351851.21875 59.01196289 6716.5678710938 59.01387405 138217.734375 61.70498657 2471.8305664063 62.20327759 2661.7697753906 63.20824051 2632.6455078125 64.11745453 2660.740234375 65.03974915 7951.642578125 67.05535126 37644.0703125 68.83066559 2514.9543457031 69.03474426 6835.3227539063 71.01386261 6420.0649414063 71.05025482 4429.3334960938 80.02680206 23504.232421875 81.03465271 33923.91796875 83.05034637 31132.24609375 85.02975464 5293.892578125 85.06580353 17303.517578125 93.03463745 28643.169921875 95.05029297 34143.171875 97.06593323 21643.986328125 106.0424576 51449.9453125 107.050293 42596.125 108.0582504 3124.5078125 109.0659561 293798.34375 111.0815887 42860.6015625 113.06073 4906.435546875 113.0972748 778577.4375 119.0504608 7230.1508789063 120.0581284 13363.13671875 121.0659637 118650.9921875 123.0816574 32877.62109375 125.0610123 13086.004882812 125.097374 5699.1518554688 127.0762711 5453.0209960938 132.0581512 3877.3742675781 133.0658264 16214.776367188 134.0737915 15009.600585938 135.0816803 49490.10546875 136.0530701 6594.625 137.0973358 76179.453125 139.1127167 4982.4711914063 143.0502319 4199.1147460938 145.0659943 7533.3759765625 145.1024017 5846.423828125 146.0377197 3153.0864257813 147.0452576 8375.6298828125 147.0819244 17139.673828125 149.0974884 10256.821289062 150.5981598 2710.8408203125 151.1132507 5435.92578125 157.0662079 3496.3913574219 157.1022034 9777.9111328125 159.0817261 14691.063476562 160.0896301 9493.3837890625 161.0609283 16612.392578125 161.0973358 40101.5078125 162.105423 13600.7890625 163.1129303 126929.609375 165.092514 2781.9035644531 165.1290741 3663.7473144531 166.4224091 2732.6059570313 171.081543 2669.7404785156 173.0973511 32665.873046875 173.1339569 4689.9692382813 175.1129303 346458.78125 175.8617401 3063.3503417969 177.1286163 7832.7915039063 183.1027222 9488.6689453125 185.0975952 2863.9611816406 185.1184692 7377.5053710938 186.1056671 3014.0166015625 187.1130219 10260.63671875 187.1231995 2706.1635742188 188.1208954 6604.9375 189.0916595 13921.450195312 189.1286926 32932.26953125 190.5027161 2687.6064453125 191.1442719 175542.34375 192.2537994 2992.7685546875 195.1034241 3193.3117675781 199.1130219 12729.829101562 203.107605 5855.3452148438 203.1443329 4201.4755859375 204.1156921 139943.8125 205.1235199 4436.0229492188 206.1313477 59894.23046875 207.1027832 24137.111328125 207.1391296 4871.751953125 209.1186371 15223.368164062 214.1364899 3912.7263183594 217.1234741 77882.8515625 217.1603088 3462.505859375 218.1309052 4618.8193359375 219.1022949 4911.322265625 221.1186523 12660.689453125 235.134079 210602.296875 243.1755524 7019.7192382813 271.2069702 32200.912109375 289.217865 5049.763671875 291.1965942 6219.5327148438 297.1868591 9018.650390625 315.1967468 60208.4375 333.2076416 32573.15625 END IONS BEGIN IONS SPECTRUMID=507 NAME=LTC4-d5 (LMFA03020088) SMILES=C(=O)(NCC(O)=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCC([2H])([2H])C([2H])([2H])[2H] FORMULA=C30H42D5N3O9S INCHI=InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=629.3274 COLLISION_ENERGY=25,33,45 RTINSECONDS=2.07 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=102 51.09068298 1465.2917480469 51.40964508 1641.7186279297 58.02988052 14253.030273438 59.01394653 3022.26171875 72.00913239 2388.4291992188 74.02478027 58372.421875 76.43478394 1574.6662597656 81.04587555 2265.8149414063 81.47525787 1839.7475585938 82.02974701 4299.1264648438 82.04225159 1883.3712158203 85.04038239 2348.8820800781 86.02474213 28580.01171875 86.0611496 3587.0339355469 86.74319458 1806.7091064453 87.05639648 5645.8759765625 90.27262878 1757.9600830078 97.04063416 3782.8347167969 99.05638123 40411.1953125 101.0720673 7631.0693359375 102.0558853 3727.5112304688 105.5017395 2311.23828125 106.5031738 1800.9660644531 107.0615997 2669.9060058594 109.0408173 2162.7751464844 109.0771255 2373.1462402344 112.0403671 4285.5234375 113.0356064 2043.0440673828 115.0401001 14829.036132812 123.0567856 2831.9848632813 125.0355377 7428.380859375 126.0437927 3551.0998535156 127.0511703 8488.2880859375 128.0353241 196571.34375 129.7273407 2022.21484375 135.0564575 13473.27734375 137.0103607 1682.197265625 137.0720367 4324.1323242188 141.0668793 7085.5166015625 143.0462341 343302.625 143.5695038 1855.0194091797 145.0619049 18720.5703125 146.045929 33930.4609375 149.071991 4111.3793945313 153.066864 16413.0234375 155.0461121 2200.822265625 155.082489 2991.7487792969 160.0074768 17235.646484375 160.0198364 9632.578125 166.0985718 19248.251953125 167.0462799 14859.649414062 167.0827942 19796.076171875 168.1811981 2577.2658691406 170.0333252 6173.279296875 171.0410461 6183.3305664063 171.0778961 2229.6274414063 173.0276337 1689.1531982422 177.0339966 19460.244140625 178.1107025 2102.6003417969 179.0462341 91502.4453125 181.0618896 11420.591796875 184.1088257 8399.2578125 185.056839 13191.631835938 189.6067963 1891.2911376953 192.0775146 9969.8818359375 193.0628662 1894.4642333984 197.0570068 11759.787109375 198.5692596 1749.8521728516 199.0729828 2296.0551757813 210.0883636 117302.6640625 211.0714874 1929.5939941406 220.0344696 1689.88671875 228.0987701 9593.6806640625 232.257782 1669.4827880859 236.0675812 2984.2312011719 240.184082 8154.8520507813 242.0777283 2167.5270996094 254.0782318 170917.984375 260.242981 3124.0615234375 270.5092468 1872.6491699219 272.0888062 297361.65625 273.0923462 2569.8830566406 288.0657654 10929.682617188 294.2303467 7574.5043945313 306.0765991 38514.74609375 312.2426147 3088.0874023438 315.1316223 1638.1424560547 322.2437744 4941.4116210938 334.8699036 1935.4326171875 338.2209167 12634.004882812 339.1558228 1746.8818359375 356.2300415 14646.155273438 427.7694092 2302.7609863281 472.8799744 1822.3868408203 482.2750854 6738.6723632813 495.2678223 3252.2004394531 500.2845154 6766.6274414063 507.9056091 1894.5299072266 513.2800293 22356.37109375 593.3043213 4738.4111328125 611.3167725 28395.798828125 629.3275146 81999.984375 END IONS BEGIN IONS SPECTRUMID=508 NAME=11-trans-LTE4 (LMFA03020022) SMILES=C(/C/C=C\CCCCC)=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(O)=O FORMULA=C23H37NO5S INCHI=InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9+,12-11+,16-13+/t19-,20-,21+/m0/s1 ADDUCT=[M+H]+ PEPMASS=440.2465 COLLISION_ENERGY=12,22,32 RTINSECONDS=2.59 CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=39 66.93338776 1544.5085449219 67.05419159 2294.111328125 79.05419922 1942.7258300781 81.06996918 2382.2060546875 81.91331482 1421.6203613281 87.04396057 3454.7739257813 91.05425262 4859.693359375 93.06962585 2189.4770507813 95.08547211 2277.9599609375 99.04403687 2764.6743164063 99.66924286 1688.8795166016 105.0698242 15281.2421875 107.0855484 2947.9721679688 109.1010513 2825.2844238281 115.0389862 4932.8051757813 117.0697327 2272.5324707031 119.0853348 14165.374023438 121.1010208 2107.939453125 125.0601807 3098.4150390625 131.0858307 2418.5300292969 133.1012573 6639.0668945313 133.3746796 1446.8120117188 143.0704803 2354.2529296875 147.0627899 1539.9523925781 147.1168518 3159.1799316406 161.1326599 2402.1821289063 171.1162415 2443.1115722656 185.095932 2494.7216796875 189.1637573 102070.1171875 191.1069794 2184.044921875 199.1115875 1695.1950683594 203.1799011 4118.5654296875 205.1953125 4449.6967773438 241.1959534 1676.3790283203 265.1953125 2089.8820800781 283.2061768 7679.294921875 301.216095 33748.51953125 319.2267151 18035.189453125 440.2460022 4658.8525390625 END IONS BEGIN IONS SPECTRUMID=509 NAME=14,15-LTE4 (LMFA03020033) SMILES=C(CCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCCC)(=O)O FORMULA=C23H37NO5S INCHI=InChI=1S/C23H37NO5S/c1-2-3-12-15-20(25)21(30-18-19(24)23(28)29)16-13-10-8-6-4-5-7-9-11-14-17-22(26)27/h4,6-10,13,16,19-21,25H,2-3,5,11-12,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b6-4-,9-7-,10-8+,16-13+/t19-,20-,21+/m0/s1 ADDUCT=[M+H]+ PEPMASS=440.2465 COLLISION_ENERGY=12,22,32 RTINSECONDS=2.38 CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=64 52.66585541 1612.9815673828 64.64518738 1484.8096923828 64.9473877 1397.453125 67.05435944 2029.6384277344 80.08827209 1620.5158691406 81.06998444 4297.484375 81.53275299 1676.8428955078 87.04398346 8074.9311523438 87.79592896 1481.0705566406 91.0542984 4204.8315429688 93.07002258 5559.87890625 93.76583099 1371.2990722656 95.08551788 2546.0603027344 97.06481171 2272.30859375 98.33971405 1372.4595947266 99.04406738 1916.9792480469 102.4072342 1345.2290039063 105.0698853 12352.534179688 107.0856323 2939.6105957031 108.284256 1445.3665771484 109.1013489 2662.3078613281 110.0726242 1412.4085693359 115.0388031 7795.9306640625 117.0703812 1567.1806640625 119.0855942 15939.516601562 121.1012115 3085.4594726563 123.1171951 2431.7263183594 125.0597992 5925.9897460938 131.0856171 3476.2204589844 133.1013489 7417.755859375 135.0808716 2462.7875976563 135.1166687 2329.6330566406 139.075882 1976.3782958984 143.0701294 3003.724609375 147.1169586 4203.7924804688 149.1328583 2741.0786132813 151.0756378 2282.4350585938 153.0913696 4170.208984375 161.1326294 3449.0493164063 171.1168213 1716.8526611328 173.1324463 3679.4855957031 177.1642609 1844.2205810547 185.1335144 1764.8015136719 187.1484833 4444.6640625 189.1638184 110275.6953125 192.8124542 1752.7723388672 195.1165924 1705.9504394531 199.1119843 3304.9777832031 199.1489716 2201.1091308594 203.1796417 4559.3383789063 205.1947021 2558.4250488281 213.1275787 2707.2065429688 213.1640015 1716.8786621094 226.7604218 1525.6527099609 231.1378479 2048.9458007813 235.1698151 2569.8310546875 241.1949463 2642.33203125 253.1800079 3641.9108886719 265.1956177 7671.2397460938 283.2062073 6774.5263671875 301.2163086 64537.30859375 319.2268982 22067.5234375 391.2914734 1451.3381347656 440.2467041 5709.1235351563 END IONS BEGIN IONS SPECTRUMID=521 NAME=10,11-DiHDPE (LMFA04000040) SMILES=C(CC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-11-14-17-20(23)21(24)18-15-12-9-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=361.2386 COLLISION_ENERGY=30eV RTINSECONDS=15.85 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=123 57.0346 1300000 58.006 4000000 59.0139 7700000 65.0396 29000 67.0554 110000 69.0346 700000 71.0138 1500000 71.0503 410000 72.9931 74000 73.021 36000 73.0295 34000000 81.0346 250000 83.0503 1100000 84.0217 65000 85.0296 1600000 85.0659 100000 87.0452 660000 89.0245 17000 91.022 25000 91.0554 37000 92.3084 49000 93.0345 370000 93.071 98000 95.0139 150000 95.0503 2800000 97.0296 120000 97.0659 580000 99.0452 1900000 106.0425 26000 107.0502 290000 107.0867 1100000 109.0658 260000 110.0373 1300000 111.0452 2200000 111.0815 240000 112.9856 34000 113.0609 690000 119.0504 38000 119.0866 570000 121.0659 470000 121.0934 21000 121.1023 5800000 123.0453 40000 123.0814 27000 125.0608 1200000 127.0764 68000 131.0866 510000 133.0657 56000 133.1022 300000 135.0816 2100000 135.118 1300000 137.0609 170000 137.0972 1500000 138.0686 700000 139.0764 500000 139.1128 1600000 147.0815 360000 147.1181 560000 149.085 89000 149.0972 7400000 149.1067 46000 149.1216 47000 149.1335 6300000 149.1429 48000 151.0767 140000 151.1127 180000 153.0438 50000 153.0659 340000 153.0921 120000000 153.1177 780000 153.1248 89000 153.1404 28000 154.0955 98000 155.1078 890000 157.0116 63000 159.1175 19000 161.1335 660000 163.0765 200000 163.113 20000 165.092 1700000 165.1283 42000 166.1002 23000 167.1077 8900000 167.121 33000 171.1179 400000 175.0763 720000 176.0842 67000 177.1283 410000 179.1443 1100000 180.9658 63000 181.0871 1000000 181.1232 32000 183.1026 7600000 183.1187 62000 187.149 210000 189.1285 3100000 190.1363 420000 191.1444 140000 193.0869 4900000 193.124 22000 193.1596 14000 194.0947 720000 196.9433 13000 205.1594 76000 207.1391 3500000 208.961 1300000 209.0822 55000 209.9613 16000 211.0976 3000000 224.9387 830000 226.0849 58000 227.1807 200000 243.2113 30000 245.1909 140000 246.882 22000 246.9189 15000 281.2273 1500000 293.1782 130000 299.2382 940000 315.2553 150000 325.2177 380000 343.2277 1500000 361.2385 8100000 END IONS BEGIN IONS SPECTRUMID=529 NAME=13-F4t-NeuroP (LMFA04010090) SMILES=C(CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-18-19(21(25)16-20(18)24)15-14-17(23)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18+,19-,20+,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=377.2336 COLLISION_ENERGY=30eV RTINSECONDS=8.53 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=85 59.0138 12000 63.115 1600 69.0348 3200 70.428 1300 71.014 2600 71.0503 9500 73.69 1500 83.0503 7000 83.515 1500 90.9001 1700 92.8546 1400 93.0711 8900 97.0659 6100 104.954 14000 109.0661 3300 110.0375 3200 111.0815 17000 112.9859 6900 119.0866 33000 121.0659 40000 121.1023 2600 122.9974 1300 123.0818 3300 133.1023 1900 137.0971 18000 139.0606 1900 139.0765 160000 145.1021 2100 149.1335 25000 150.9156 3000 154.9465 1600 158.9784 1600 162.2222 1500 165.0925 18000 172.9575 16000 174.9561 14000 175.1127 5900 176.9289 1700 177.0919 1900 177.1282 12000 178.9496 10000 187.1498 2200 193.1234 360000 194.1897 1300 194.9052 11000 194.9399 17000 200.8823 1600 203.1062 5400 212.9172 11000 221.1179 18000 224.9378 10000 237.1498 11000 240.8706 3600 240.9093 3700 240.9317 38000 241.9339 1900 243.2114 3100 244.9164 16000 247.133 1700 255.6392 1700 261.1493 7000 262.8524 2000 262.9273 53000 271.2067 8200 279.2118 13000 280.8543 1600 280.9405 7200 281.8523 2900 287.2014 9900 289.2179 1500 297.1887 2100 297.2221 9000 302.8438 2200 308.9079 1700 312.8426 2700 312.9041 2700 315.1967 32000 323.0515 1800 323.2015 21000 330.8513 2200 333.2075 31000 341.2121 42000 359.2226 18000 377.2334 340000 377.2841 3000 END IONS BEGIN IONS SPECTRUMID=510 NAME=LTE4 (LMFA03020002) SMILES=C(O)(=O)[C@@H](N)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC FORMULA=C23H37NO5S INCHI=InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1 ADDUCT=[M+H]+ PEPMASS=440.2465 COLLISION_ENERGY=12,22,32 RTINSECONDS=2.38 CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=64 52.66585541 1612.9815673828 64.64518738 1484.8096923828 64.9473877 1397.453125 67.05435944 2029.6384277344 80.08827209 1620.5158691406 81.06998444 4297.484375 81.53275299 1676.8428955078 87.04398346 8074.9311523438 87.79592896 1481.0705566406 91.0542984 4204.8315429688 93.07002258 5559.87890625 93.76583099 1371.2990722656 95.08551788 2546.0603027344 97.06481171 2272.30859375 98.33971405 1372.4595947266 99.04406738 1916.9792480469 102.4072342 1345.2290039063 105.0698853 12352.534179688 107.0856323 2939.6105957031 108.284256 1445.3665771484 109.1013489 2662.3078613281 110.0726242 1412.4085693359 115.0388031 7795.9306640625 117.0703812 1567.1806640625 119.0855942 15939.516601562 121.1012115 3085.4594726563 123.1171951 2431.7263183594 125.0597992 5925.9897460938 131.0856171 3476.2204589844 133.1013489 7417.755859375 135.0808716 2462.7875976563 135.1166687 2329.6330566406 139.075882 1976.3782958984 143.0701294 3003.724609375 147.1169586 4203.7924804688 149.1328583 2741.0786132813 151.0756378 2282.4350585938 153.0913696 4170.208984375 161.1326294 3449.0493164063 171.1168213 1716.8526611328 173.1324463 3679.4855957031 177.1642609 1844.2205810547 185.1335144 1764.8015136719 187.1484833 4444.6640625 189.1638184 110275.6953125 192.8124542 1752.7723388672 195.1165924 1705.9504394531 199.1119843 3304.9777832031 199.1489716 2201.1091308594 203.1796417 4559.3383789063 205.1947021 2558.4250488281 213.1275787 2707.2065429688 213.1640015 1716.8786621094 226.7604218 1525.6527099609 231.1378479 2048.9458007813 235.1698151 2569.8310546875 241.1949463 2642.33203125 253.1800079 3641.9108886719 265.1956177 7671.2397460938 283.2062073 6774.5263671875 301.2163086 64537.30859375 319.2268982 22067.5234375 391.2914734 1451.3381347656 440.2467041 5709.1235351563 END IONS BEGIN IONS SPECTRUMID=513 NAME=11-trans-LTD4 (LMFA03020021) SMILES=C(/C/C=C\CCCCC)=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O FORMULA=C25H40N2O6S INCHI=InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9+,12-11+,16-13+/t20-,21-,22+/m0/s1 ADDUCT=[M+H]+ PEPMASS=497.2680 COLLISION_ENERGY=12,19,27 RTINSECONDS=2.11 CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=830 49.99903968 23.4606590271 50.18016376 22.267786026 50.23576845 24.5564517975 50.29755656 25.1499118805 50.39295293 21.7360191345 50.45436461 24.543302536 50.58786076 25.7430858612 50.63815241 27.4318618774 50.87895471 21.863822937 50.97038579 21.8712444305 51.00009606 23.8301582336 51.02671152 25.5414791107 51.08172721 22.3847923279 51.10897204 22.0163135529 51.16466653 22.2573661804 51.24250623 23.4677391052 51.30577191 23.0112628937 51.47170611 24.1044235229 51.51287676 25.9342460632 51.59912981 23.7128715515 51.67572317 21.2264270782 51.68799956 21.149974823 51.70900622 24.0728263855 51.74588748 23.0664253235 51.83778824 21.7028617859 52.04188338 25.4267177582 52.06347012 23.5617694855 52.10226802 22.9048557281 52.30577541 25.3289241791 52.57284309 27.8675365448 52.60246208 23.0926322937 52.61101436 23.2090778351 52.755559 24.9853668213 52.89085823 22.6498088837 52.95335932 28.8788814545 53.00256122 24.8682384491 53.01533417 23.4860038757 53.2448247 22.621421814 53.27439938 21.9586238861 53.37626974 22.3893737793 53.44524054 24.8124732971 53.55894819 22.5470046997 53.72568308 23.1912879944 53.76901447 24.1111698151 53.79005997 23.5677757263 53.89722835 24.1757030487 53.9901913 26.5557403564 54.02621703 25.1478366852 54.06979973 21.7473125458 54.11609152 23.8926944733 54.18866455 22.4457244873 54.34700051 22.1790485382 54.45685693 21.972902298 54.46430225 22.9393081665 54.47304972 21.0865497589 54.5256347 30.8708305359 54.78811138 22.8203105927 54.99385742 27.8907718658 55.00517391 20.3075027466 55.0482989 21.3651885986 55.38280246 22.5672626495 55.62080792 26.3329544067 55.6352366 20.9057121277 55.71130166 22.2555007935 55.73450639 22.9491043091 56.0903902 27.5278873444 56.11184592 22.2938117981 56.11914315 25.9004535675 56.47134733 25.2693023682 56.53196859 25.1406574249 56.59308578 23.9954833984 56.92600266 22.2098484039 57.08355047 21.9546642303 57.0848526 24.6809883118 57.20303405 25.0605449677 57.20448326 25.1665115356 57.23918586 23.0723056793 57.37208567 22.8334827423 57.43851119 26.5153236389 57.59626567 22.3122806549 57.92693678 22.3966522217 57.97731899 23.3686523438 58.01081591 30.454454422 58.03037493 25.8968429565 58.09221965 23.8552627563 58.3267857 23.8816585541 58.52222372 25.3610229492 58.53269182 24.7514533997 58.95354026 22.3804798126 59.09282597 23.1127796173 59.11231369 28.4767360687 59.25444735 24.5289955139 59.27109612 24.3148918152 59.28723263 22.3132400513 59.39258304 22.9521636963 59.89861374 24.7041549683 60.24892457 24.2630882263 60.3329761 24.6496829987 60.58713685 23.5245552063 60.62733213 23.4147834778 61.14423855 28.7574558258 61.22310309 22.1182746887 61.51313348 21.1595230103 61.5824974 22.7580947876 61.69831412 21.7678985596 61.73445899 21.5644607544 61.74666912 25.545419693 61.78390666 22.8567409515 62.10324629 20.5166053772 62.11353272 24.6889610291 62.13615358 24.7661476135 62.17112109 23.9096946716 62.20646261 21.4400291443 62.49582206 21.8512496948 62.54145482 22.8581142426 62.56165762 24.1474742889 62.72894421 22.81133461 62.79971344 20.2008247375 62.90115894 24.225402832 62.90451702 26.5832691193 62.92240944 23.0273799896 62.9865382 22.3464012146 63.00095476 24.1860771179 63.00612274 23.5663986206 63.01476064 23.0742454529 63.09828962 21.2266082764 63.14360949 24.2493438721 63.15345365 22.3376159668 63.28312776 22.8819828033 63.29055725 27.2176132202 63.32639105 23.1298999786 63.37548437 28.239233017 63.47056616 23.5413894653 63.56565344 23.9824180603 63.66658004 20.7681369781 64.02708946 23.806678772 64.03075645 22.3061389923 64.04290224 26.668504715 64.30754577 27.1109485626 64.90969807 23.474609375 64.9373259 25.5300540924 65.14964952 22.9321861267 65.15186206 22.6284732819 65.16732038 25.1389160156 65.2108833 22.6716995239 65.21634263 30.6805362701 65.35174227 23.2639503479 65.36486635 23.0668678284 65.43035499 24.5995483398 65.46379381 25.0314064026 65.47633678 21.792804718 65.832433 24.335565567 66.27098199 24.0123233795 66.59273794 20.6397342682 66.81511703 24.2358226776 66.85961366 27.0321159363 67.07349429 24.1715717316 67.15650708 25.7793178558 67.26988193 22.7570133209 67.3977008 24.4133777618 67.46581555 25.844329834 67.62631905 21.7932262421 67.65975463 22.9771614075 67.81526841 23.3232517242 67.89678631 25.7603816986 68.11188411 23.633644104 68.27148802 22.0294742584 68.28229321 25.0342826843 68.56806926 22.1221733093 68.62361379 23.7083110809 68.842845 25.4848556519 68.85324736 22.0269680023 69.07960754 24.3909130096 69.16089612 23.780122757 69.57280981 24.6307945251 69.74076204 23.9448871613 69.80369868 22.2023448944 69.96361208 22.8401565552 70.03459674 22.2257671356 70.43814332 22.3198032379 70.5029437 23.5636672974 70.50360661 26.9690036774 70.63258096 23.6351585388 70.69103669 23.6593437195 70.92442734 23.9310817719 71.11321908 24.284954071 71.23331169 22.4372158051 71.2835144 21.9666233063 71.33815327 23.1942405701 71.59753929 26.9340229034 71.64073695 21.9795589447 71.80119594 23.8470039368 71.90863828 22.7976970673 71.93225508 39.6704025269 72.48202655 22.1603336334 72.62064881 26.5454978943 72.73260426 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22.7796134949 474.6886809 21.9060745239 476.3553412 29.6090354919 476.5140695 27.0699710846 477.9586539 23.9201755524 480.4466931 28.0467510223 485.9275862 25.9028530121 489.5335521 27.6901321411 493.8362423 24.9133472443 494.0430324 25.5566291809 496.317458 25.4495849609 497.2694481 88.3207092285 509.6622421 23.9216880798 510.0833525 22.4622058868 511.7106893 29.5606441498 516.6945665 24.8137798309 522.6574524 25.7123737335 525.1619679 25.2840938568 END IONS BEGIN IONS SPECTRUMID=514 NAME=LTD4 (LMFA03020006) SMILES=C(/C/C=C\CCCCC)=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O FORMULA=C25H40N2O6S INCHI=InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 ADDUCT=[M+H]+ PEPMASS=497.2680 COLLISION_ENERGY=12,22,32 RTINSECONDS=2.14 CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=76 57.06991959 1928.5947265625 61.20027542 1447.9725341797 63.67770767 1504.7016601563 67.0542984 6319.9077148438 71.04933929 1968.50390625 74.95396423 1495.3404541016 76.02144623 2124.6928710938 79.05432892 2868.5300292969 81.06996918 5872.0126953125 83.0855484 1815.2532958984 85.06473541 1845.2257080078 87.04409027 7487.2470703125 91.05432892 5447.708984375 93.06990051 6908.916015625 95.08556366 6296.5615234375 97.0646286 3685.2907714844 99.04394531 3876.7209472656 105.069809 16851.064453125 107.0855484 3108.5087890625 107.5797577 1627.9476318359 109.1010208 2193.7927246094 111.2796631 1437.4544677734 115.0389328 12826.985351562 117.0698318 3317.4382324219 119.0853806 19218.91015625 121.1012878 5039.2202148438 123.1168823 2063.7893066406 125.0596542 10289.956054688 131.0856934 6959.4208984375 133.1010742 14468.323242188 135.0804443 2386.0185546875 135.1166229 2822.9118652344 139.0750732 2850.4497070313 143.0704193 3028.9296875 145.1011047 2442.666015625 147.1170197 7165.970703125 149.1324768 3728.2072753906 151.0754089 3313.5390625 153.0911255 6272.6396484375 155.0861206 1465.7790527344 159.1170197 2179.1384277344 161.132431 3532.8625488281 162.0220032 4524.1513671875 171.1168213 3258.0476074219 173.1328583 4063.4260253906 174.5759583 1595.7878417969 175.1477051 1802.7507324219 177.164093 5427.916015625 179.0484314 22082.7265625 185.0964355 3574.7236328125 185.1322784 3548.3286132813 187.1483765 7590.2099609375 189.1637268 165672.640625 195.1172485 4176.2534179688 199.1119385 5568.9111328125 199.147583 2905.9040527344 203.1795197 3147.4047851563 205.1951447 3455.0612792969 209.1321106 2273.0930175781 210.455307 1546.9885253906 213.1277008 2403.408203125 217.12323 2809.8188476563 217.1585541 2812.9619140625 227.1427612 2022.0408935547 231.1373901 3939.3256835938 235.1694641 6834.4155273438 241.1957092 4315.951171875 253.1796112 5405.4375 255.210495 1766.8170166016 265.1949463 12270.224609375 283.2055969 14706.768554688 301.216095 93284.046875 319.2267151 31090.19140625 479.2559204 7678.013671875 482.9968262 1495.7220458984 497.2673645 6078.4165039063 END IONS BEGIN IONS SPECTRUMID=515 NAME=14,15-LTC4 (LMFA03020031) SMILES=C(CCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(O)=O)[C@@H](O)CCCCC)(=O)O FORMULA=C30H47N3O9S INCHI=InChI=1S/C30H47N3O9S/c1-2-3-12-15-24(34)25(16-13-10-8-6-4-5-7-9-11-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h4,6-10,13,16,22-25,34H,2-3,5,11-12,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b6-4-,9-7-,10-8+,16-13+/t22-,23-,24-,25+/m0/s1 ADDUCT=[M+H]+ PEPMASS=626.3106 COLLISION_ENERGY=17,27,37 RTINSECONDS=1.58 CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=123 52.18569946 1837.3297119141 52.64768219 1599.818359375 55.05418396 3526.6721191406 67.05426788 16562.330078125 69.06990051 3769.0817871094 71.04920197 5605.6450195313 71.08552551 67260.3359375 76.02154541 9797.1845703125 79.05414581 7170.845703125 81.06976318 17580.849609375 83.04921722 2373.0478515625 84.2093811 1875.259765625 85.06483459 3790.650390625 89.30119324 1650.9140625 91.05418396 14132.526367188 93.06977081 10631.6796875 95.08534241 8202.9365234375 97.06465149 2125.2253417969 99.08041382 54937.1171875 101.0594635 3321.4033203125 103.0539627 3661.3251953125 105.0698318 17628.06640625 107.0853882 3395.8852539063 109.101387 1799.0258789063 117.0699387 22199.041015625 119.0854568 27369.5 121.065033 2184.5783691406 123.1167526 3044.6452636719 124.5591354 1801.4744873047 127.1117554 3831.1437988281 129.0699005 17326.453125 130.0498962 3932.4423828125 131.085495 30813.23828125 133.0647125 4314.0366210938 133.1011505 6579.9916992188 135.0802307 4523.7758789063 135.1167603 4092.2846679688 135.256134 1644.5646972656 137.0958405 4980.203125 137.1321564 3826.2658691406 139.1116791 3342.3308105469 141.0699768 8995.1279296875 141.1272736 8606.232421875 143.0854492 22813.50390625 145.0655212 2335.4418945313 145.1011353 57540.77734375 147.0804596 12776.857421875 147.1162109 1977.0229492188 149.0960236 4367.8251953125 151.1116791 8099.0610351563 153.1274414 4799.9892578125 155.0855865 4593.7143554688 155.1067047 4666.7197265625 155.1429138 5992.0327148438 157.1011047 21233.779296875 159.0803528 9167.2705078125 159.1167145 26823.451171875 161.0959167 5451.1801757813 161.1322021 3851.9819335938 162.0218201 17904.046875 163.0753937 3389.2192382813 165.0908203 8993.6455078125 167.0859985 4346.6787109375 169.101181 88794.3125 171.0805054 3156.1462402344 171.1170349 9676.3544921875 173.0964966 3272.1667480469 173.1327057 6384.556640625 175.111496 7835.3701171875 175.1478882 5542.5444335938 179.0484314 51355.14453125 179.1061249 1672.6064453125 181.1011658 9975.1650390625 183.1170502 17162.00390625 185.0962372 16896.5546875 185.1222687 1666.3991699219 185.1324158 48569.38671875 187.1117249 105665.2734375 187.1477356 4302.96484375 187.1916809 1677.2266845703 189.0910645 2244.5041503906 189.1639862 3225.970703125 191.1430054 2275.3601074219 193.1222992 6351.20703125 195.1167145 11800.798828125 197.1329956 1956.1749267578 199.1120453 10509.724609375 199.1482391 7163.2719726563 201.1274567 15252.856445312 201.1635895 5197.30078125 203.1069183 3427.6955566406 203.1431427 27845.130859375 205.1222687 237934.796875 209.1322479 7406.6791992188 213.1280212 9118.314453125 213.1634827 2483.6752929688 215.0499115 1971.4677734375 216.5035095 1988.7354736328 217.1221924 3682.224609375 217.1590881 10222.651367188 219.1380157 16905.26171875 221.1535797 2124.2788085938 223.1476593 2551.2087402344 227.1426392 4960.3037109375 231.1382904 3301.5874023438 233.0588989 14927.19140625 235.1694183 9525.8720703125 239.1795349 6220.0893554688 241.195282 15391.326171875 255.1740723 3826.9899902344 255.2105713 6696.169921875 259.205719 5450.3349609375 265.1951599 19080.3984375 273.2209778 7381.9995117188 283.2055664 66206.0234375 301.2161255 196228.796875 308.0910339 122748.46875 319.2261963 15762.92578125 339.333374 1836.4686279297 388.1594238 1644.6840820313 479.2566833 6081.59375 608.300415 6934.263671875 626.3109131 18880.01953125 END IONS BEGIN IONS SPECTRUMID=516 NAME=LTC4 (LMFA03020003) SMILES=C(=O)(NCC(O)=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC FORMULA=C30H47N3O9S INCHI=InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 ADDUCT=[M+H]+ PEPMASS=626.3106 COLLISION_ENERGY=17,27,37 RTINSECONDS=2.09 CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=78 59.81841278 1575.5847167969 61.34391403 1503.1437988281 67.05422974 7570.3813476563 71.04920197 2871.3952636719 71.08566284 1750.1220703125 76.02161407 6230.0981445313 79.05426788 4481.0493164063 81.06996918 7140.857421875 87.04407501 12749.564453125 91.054245 11329.427734375 93.06987 9485.5966796875 95.08551025 5036.3930664063 97.06491089 6603.259765625 99.04421234 5735.6713867188 102.7072067 2118.6533203125 103.9722061 1524.4741210938 105.0698624 29432.763671875 107.08564 6593.6108398438 109.1012955 5042.4482421875 115.0388489 11434.349609375 117.0700607 4581.7216796875 119.0855331 26211.330078125 121.101265 6480.3408203125 123.1169815 4221.3701171875 125.059761 7706.25390625 129.0699768 2741.9416503906 131.0854187 7493.3369140625 132.4369659 1574.3084716797 133.1011658 19234.30859375 135.0805511 3626.9497070313 139.076004 2294.5041503906 145.1012878 3974.9729003906 147.0807648 2528.1545410156 147.1168976 7779.8422851563 149.132782 4263.4697265625 151.0751801 1847.7366943359 153.091217 3929.6711425781 156.1856384 1609.8277587891 157.1015472 4358.4565429688 159.117218 2902.078125 161.1325836 5197.1674804688 162.0222015 5737.7280273438 171.1167755 2561.9379882813 173.1326294 4593.388671875 177.1640015 3168.0856933594 179.0484772 19210.3515625 181.1013947 2278.1511230469 185.0960083 4415.9599609375 185.132782 3723.4582519531 187.1482697 5757.916015625 189.1638031 135531.609375 191.1073608 2011.0754394531 195.1167603 2489.4794921875 199.1117706 4858.138671875 199.1486816 3007.8051757813 199.2153015 1835.7086181641 203.1798706 4354.2294921875 205.1952209 1744.2552490234 209.1326294 3077.2778320313 213.1276245 2980.0458984375 217.1219177 1865.6014404297 226.6089935 1857.0358886719 231.1381836 3405.9645996094 233.0596008 5971.8188476563 235.1694794 6378.185546875 239.1791992 1832.6579589844 241.195694 3471.0791015625 253.1796722 2612.9453125 255.2108459 2512.8994140625 265.1955261 6663.4096679688 273.1833496 1974.6734619141 283.2055969 9609.1064453125 301.2163086 53530.87890625 308.0912781 50083.86328125 319.2268372 8644.9345703125 577.6931763 1670.7421875 608.3009033 2180.6154785156 626.3081055 3905.4025878906 END IONS BEGIN IONS SPECTRUMID=517 NAME=LTC4-d5 (LMFA03020088) SMILES=C(=O)(NCC(O)=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCC([2H])([2H])C([2H])([2H])[2H] FORMULA=C30H42D5N3O9S INCHI=InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1/i1D3,2D2 ADDUCT=[M+H]+ PEPMASS=631.3420 COLLISION_ENERGY=17,27,37 RTINSECONDS=2.07 CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=119 53.22064972 1727.6862792969 61.83957291 1694.2706298828 62.10123062 1857.5900878906 63.04988098 1692.0841064453 64.01047516 1533.0688476563 67.05417633 7543.0141601563 69.0697937 1619.0284423828 71.0491333 6302.755859375 76.02158356 10174.94140625 76.0238266 1548.8723144531 76.11688232 3309.9348144531 79.05420685 7569.599609375 81.06985474 4824.3120117188 82.43936157 1633.1975097656 83.08256531 1707.3923339844 85.58195496 1800.0833740234 87.0440979 24274.091796875 91.05429077 12417.690429688 92.06062317 2287.2631835938 93.06990814 14854.748046875 94.51943207 2149.5549316406 95.08594513 2486.9262695313 97.06476593 9623.7421875 99.04397583 8799.9951171875 105.0699005 37507.09375 106.0760956 4984.6450195313 107.0856094 4474.462890625 107.221756 1699.8107910156 112.1171646 2234.4104003906 112.6382446 1489.5064697266 113.0596848 2066.1218261719 114.1325073 7567.865234375 115.0389481 16199.840820312 117.0546112 2571.0446777344 117.0697708 7679.2158203125 118.4445038 1538.8663330078 119.085495 43788.9921875 119.0906601 3347.2072753906 120.0918045 2967.0227050781 121.1012421 6324.7631835938 124.1172638 2016.2196044922 125.0597305 14866.21875 126.1324615 4326.3598632813 128.147934 3846.6472167969 129.0699158 4219.2958984375 131.0856628 12730.700195312 131.091095 1888.1845703125 132.0921173 3511.240234375 133.1012115 23694.3359375 134.1074371 1894.3249511719 135.0804291 5609.828125 135.1169586 3591.5307617188 137.0599365 2196.7512207031 138.1325989 5493.953125 139.0755463 8207.515625 140.1483765 2628.6176757813 143.0702057 6762.6733398438 143.0857849 2673.1647949219 145.101181 3490.6005859375 147.0804749 2205.240234375 147.1164093 2479.5322265625 148.1231537 3163.9816894531 151.0755157 3347.0539550781 152.1484375 8180.630859375 153.0911102 6682.384765625 154.1639404 7307.78125 155.0853119 1815.9270019531 157.10112 6276.908203125 160.5460205 1890.6180419922 162.0215607 10719.51953125 164.1481171 2134.9262695313 165.0913544 2956.1455078125 166.164032 7368.2631835938 168.1792603 2195.1967773438 169.1008606 1627.3546142578 171.1171112 4839.5947265625 178.1637421 6107.2719726563 179.0485077 36383.4609375 180.1796722 5048.931640625 181.1013641 3783.6203613281 182.1952515 6642.2836914063 185.0961151 7573.173828125 185.1322937 5927.1982421875 192.1798248 11220.852539062 193.1891632 2698.84375 194.1951752 259784.609375 195.1169281 4041.6452636719 195.1986542 1919.9869384766 199.1117096 7487.6274414063 204.1795654 2393.4104003906 206.1947632 2494.7922363281 208.2106323 10778.68359375 209.1323853 3506.5795898438 210.2265625 5683.2026367188 213.1274109 5656.12890625 217.1224976 3314.1940917969 218.1948853 3549.2897949219 222.1901093 2369.7915039063 224.1538849 2008.7445068359 226.6552734 2722.0805664063 227.142807 3316.4235839844 231.1381531 5379.8374023438 233.0591431 8972.173828125 240.2008362 5735.3774414063 244.2105713 3247.2622070313 246.2256622 7743.498046875 258.2110596 5091.978515625 260.2055054 2586.841796875 260.2416687 4098.08984375 270.2270203 11760.056640625 278.2171631 2646.1826171875 288.2373962 14480.177734375 289.0914612 1644.1883544922 306.2476501 104921.6484375 308.0911865 90879.3515625 324.2584229 20987.787109375 484.2893982 3284.3732910156 613.3311768 5545.2041015625 631.3423462 13642.219726562 END IONS BEGIN IONS SPECTRUMID=518 NAME=10-epi-10-F4t-NeuroP (LMFA04010050) SMILES=C(CC/C=C\C/C=C\C[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18-,19+,20-,21+/m1/s1 ADDUCT=[M-H]- PEPMASS=377.2338 COLLISION_ENERGY=30eV RTINSECONDS=9.12 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=77 59.0139 360000 71.0139 44000 83.014 42000 83.0503 20000 89.0245 590000 92.3083 35000 104.9539 530000 107.0868 20000 110.0374 3000000 111.0816 27000 112.9857 500000 115.9208 100000 123.0815 370000 130.9442 110000 133.1023 100000 135.0817 110000 136.053 180000 137.0972 310000 150.9155 60000 151.1128 220000 153.0921 14000000 154.9471 16000 157.0118 930000 159.1179 580000 161.0972 850000 172.9578 520000 173.1182 35000 174.9561 770000 176.9292 37000 177.1285 290000 178.949 680000 179.1078 2100000 181.087 400000 187.1126 18000 194.9053 490000 194.94 570000 197.1181 37000 200.8809 35000 205.1234 370000 208.1101 25000 208.961 110000 212.9163 430000 212.9354 47000 221.1187 44000 224.9387 400000 240.8697 57000 240.9104 130000 240.9321 1500000 241.9328 36000 244.9166 540000 257.0341 79000 262.9271 2100000 263.9273 16000 265.1807 82000 271.2064 130000 279.2119 110000 280.8562 33000 280.9409 53000 281.8539 50000 284.9768 33000 287.2013 87000 289.2177 64000 294.8891 18000 297.2222 150000 302.8439 23000 302.9884 120000 308.9071 100000 312.8442 18000 312.9041 58000 315.1965 330000 323.2017 160000 330.8409 41000 331.0716 58000 333.2073 360000 341.2124 330000 359.2228 390000 377.2335 4900000 END IONS BEGIN IONS SPECTRUMID=519 NAME=10-F4t-NeuroP (LMFA04010058) SMILES=C(CC/C=C\C/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=377.2333 COLLISION_ENERGY=30eV RTINSECONDS=10.94 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=171 54.0473 3200 57.0331 120000 57.1242 3800 59.0093 8500 59.0099 7200 59.0123 770000 59.0169 3700 59.9446 1500 62.0371 2900 65.0382 9100 68.9185 1700 69.033 67000 71.0123 190000 71.0489 15000 73.6665 3200 74.1071 3600 74.1548 3400 83.0487 130000 85.0279 2000 85.0646 3800 87.0073 20000 89.0319 3100 91.0538 4300 92.2753 19000 93.0332 70000 93.0696 12000 94.3083 1900 95.0486 33000 97.0644 34000 99.0434 12000 102.2207 4000 104.9525 29000 105.0696 3700 105.5091 1900 106.5148 3200 107.0486 3700 107.0851 160000 108.0565 18000 108.9443 4400 109.0645 73000 110.0203 16000 110.0358 5400000 111.0438 33000 111.08 150000 112.4504 3300 113.0593 16000 113.0957 18000 116.9273 2000 119.048 2000 119.0851 52000 119.3721 3600 120.0884 3600 121.0642 7300 121.1009 19000 121.4725 5300 122.6412 1900 123.0708 5000 123.0801 720000 125.0956 18000 127.075 4700 131.0851 10000 132.1419 2100 133.1008 300000 134.0717 4000 135.0431 2300 135.0707 2500 135.0801 310000 135.1166 4100 136.0515 360000 137.0958 630000 137.1065 3800 139.0748 2000 139.1117 2000 146.9601 7900 147.1166 33000 148.0875 5400 149.096 41000 151.1114 430000 153.0424 7600 153.0504 2800 153.0575 27000 153.0646 170000 153.0701 83000 153.0907 22000000 153.111 110000 153.1162 150000 153.124 41000 153.1309 5000 153.1384 11000 153.1448 6500 157.1008 2300 159.1166 1100000 160.1866 4200 161.0958 1400000 161.1322 25000 163.0752 110000 163.1118 69000 165.1275 24000 167.1062 8000 172.9402 2500 174.9547 100000 175.1114 15000 177.0921 5400 177.1123 15000 177.1273 570000 178.9476 19000 178.9763 15000 179.0733 12000 179.1066 3100000 179.1232 12000 179.1399 2400 180.1144 40000 181.0859 910000 181.1022 3600 185.1325 8400 187.1115 150000 187.149 14000 189.1277 21000 189.165 14000 191.1431 6800 193.1219 5900 197.1175 160000 200.8792 3100 203.1441 33000 205.1042 12000 205.1225 530000 206.1301 21000 207.1035 3900 207.9291 5300 217.1588 39000 218.909 2100 221.1177 180000 221.1538 85000 221.1733 4600 225.164 11000 227.1448 10000 228.1515 2400 240.9287 2600 241.1952 26000 243.1746 28000 243.2113 130000 246.1618 18000 247.1704 13000 253.1956 86000 260.9343 2100 264.136 15000 269.226 4600 271.2067 310000 279.2116 340000 287.2014 290000 289.2171 190000 297.1863 110000 297.2223 290000 302.8441 4300 308.9073 2400 313.1801 2700 313.2167 48000 315.1598 2800 315.1967 540000 315.2317 49000 323.2015 330000 330.8381 2600 331.1754 2600 333.207 610000 333.2471 7000 341.1809 4200 341.2119 510000 359.2227 520000 370.2529 4200 377.134 17000 377.2331 5600000 END IONS BEGIN IONS SPECTRUMID=524 NAME=13-epi-13-F1t-PhytoP (LMFA03010254) SMILES=[C@H]1(/C=C/[C@H](O)CCCCC)[C@H](O)C[C@H](O)[C@H]1CCCCC(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m1/s1 ADDUCT=[M-H]- PEPMASS=327.2176 COLLISION_ENERGY=30eV RTINSECONDS=7.6 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=187 50.7705 2900 51.6504 4000 53.0148 2700 53.6658 1200 53.7914 3000 54.6864 3900 54.9298 4000 55.977 4100 57.0332 50000 57.4183 2200 59.0093 8300 59.0122 1300000 59.7032 2800 60.3145 3600 60.9917 44000 67.2627 4700 68.8946 2500 69.033 260000 69.6301 4500 69.7448 1500 70.0011 2700 70.2807 5000 70.7975 24000 71.0122 310000 71.0156 4800 71.0254 1400 75.2594 2600 76.002 1600 77.189 4900 77.302 2700 77.4559 2500 80.0205 2600 81.8044 23000 81.8612 2600 83.0489 94000 84.3798 5300 85.0238 3000 85.0281 91000 85.0643 380000 85.6441 4600 87.0073 11000 87.6866 3500 90.9322 1600 91.4704 4500 91.8476 4500 92.2744 14000 92.7511 2900 93.0696 45000 95.0488 41000 96.7964 1400 97.0644 110000 99.0438 15000 99.0799 280000 102.9472 10000 105.0694 4700 109.0644 52000 111.0436 1600 111.08 370000 111.087 7000 113.0589 6900 113.0956 310000 116.9269 31000 119.0853 68000 119.1107 5100 121.101 12000 123.08 70000 125.0591 14000 125.0958 17000 127.1113 29000 128.9308 1500 130.371 5600 135.08 14000 137.0957 190000 138.2025 4600 139.1114 460000 140.0145 5400 141.1276 3400 143.07 31000 145.1016 11000 146.9373 59000 146.9597 66000 147.1165 410000 153.0909 120000 153.1274 4900 153.4346 5700 155.0698 2200 155.1063 190000 159.28 4400 159.9092 4200 163.1118 39000 165.0908 160000 165.1034 4800 165.1271 550000 166.9933 4400 167.1286 20000 167.1428 890000 167.1565 11000 168.6324 2700 169.1582 2100 173.0958 23000 174.9548 210000 174.9688 4800 175.1482 26000 177.0911 12000 178.9766 9300 179.8502 5000 181.1222 320000 181.1586 3200 183.085 5800 183.1014 1600000 183.1362 9400 185.1535 520000 189.1638 15000 190.851 5700 191.0892 9700 191.1067 1200000 191.1791 130000 193.1223 42000 193.1406 16000 193.1587 1100000 194.5871 3600 195.1012 21000 196.5067 3100 197.1536 4000 198.5236 1600 201.1631 10000 203.1794 160000 205.1592 21000 209.1174 2300000 209.1903 110000 211.1696 280000 212.6355 2900 213.0075 11000 219.1745 76000 221.1577 3400 221.1678 4500 221.1903 1100000 221.2126 7000 223.1697 5400 227.128 160000 229.1603 6200 229.1953 710000 229.2184 6400 235.1698 96000 237.1853 540000 239.201 170000 245.1907 9000 246.8647 3100 247.1702 180000 247.2061 1000000 247.2324 6400 247.4908 4300 249.2671 3000 253.1798 30000 255.1727 8400 255.1961 320000 256.718 5200 259.1194 13000 261.3261 3100 263.1732 2800 263.2015 240000 265.1054 5400 265.1806 3500000 265.2114 89000 265.2191 24000 266.7424 3600 273.156 9100 273.1859 920000 281.212 46000 283.1256 47000 283.1388 15000 283.191 13000000 283.2556 59000 283.2737 2500 291.1625 5400 291.1962 1700000 291.2295 15000 309.1703 9600 309.2068 2000000 309.2436 29000 321.2872 1800 327.112 4400 327.1367 17000 327.1518 11000 327.2172 11000000 327.2976 46000 334.8345 1800 END IONS BEGIN IONS SPECTRUMID=525 NAME=2,3-dinor-5,6-dihydro-15-F2t-IsoP (LMFA03010154) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@H]1CCCCC(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2176 COLLISION_ENERGY=30eV RTINSECONDS=7.57 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=168 50.1663 2800 50.2131 5000 50.678 2100 50.6919 4000 50.823 3600 52.5006 3900 53.4054 3800 54.4317 2100 55.5542 2600 57.0331 69000 57.1858 2400 57.2005 2100 57.6003 2000 58.5994 2200 58.6526 1300 58.6937 2700 59.0092 10000 59.0122 1300000 59.0222 2900 60.9917 24000 67.6529 2500 69.033 220000 69.522 2700 70.7976 26000 71.0122 270000 71.0488 4500 72.9273 2900 76.4109 1500 77.2226 2900 80.2791 1500 81.8044 11000 82.4068 1900 83.0489 81000 85.028 97000 85.0643 390000 85.069 4300 87.0073 16000 91.0545 7500 92.2748 25000 93.0695 71000 95.0486 27000 97.0644 120000 99.0438 13000 99.0799 280000 102.9474 13000 104.1832 4500 105.0694 11000 107.0489 5000 107.0848 3700 107.1515 2800 109.0646 39000 111.08 390000 113.0957 340000 116.0636 1800 116.9269 31000 118.0764 2500 119.0852 56000 121.0638 10000 121.1006 13000 122.9859 4200 123.0801 77000 125.0594 11000 125.0958 16000 125.4034 1500 126.9533 5400 127.1111 30000 130.3396 5100 135.0802 11000 137.0957 180000 139.1113 450000 139.1211 2400 141.1272 2100 143.0696 27000 145.1013 6100 146.9371 48000 146.9597 60000 147.0795 3300 147.1165 440000 147.1282 6300 149.0957 7400 149.6256 3500 151.1111 5500 153.0907 130000 155.0709 4100 155.1064 210000 163.112 39000 165.0908 160000 165.1271 540000 167.1429 870000 167.3727 5900 173.0959 20000 174.9548 210000 175.1484 42000 177.0906 15000 178.9766 9300 181.1221 310000 183.0855 13000 183.1015 1600000 185.1535 460000 189.1638 25000 190.8519 2800 191.0893 3500 191.1066 1200000 191.1422 3500 191.1793 140000 193.1223 76000 193.1405 9000 193.1587 1000000 195.1016 34000 198.7289 3300 201.1641 23000 203.1796 140000 205.1585 18000 208.0561 1800 209.1174 2200000 209.1899 81000 211.1695 270000 213.0083 12000 219.1744 83000 219.2117 8400 221.1682 11000 221.1903 1000000 221.2126 3800 224.0415 5400 224.1396 1500 227.128 130000 229.062 3900 229.1595 7700 229.1778 3100 229.1954 680000 229.218 5600 235.1695 89000 237.1853 550000 239.2009 170000 243.1767 3900 245.1908 21000 247.1702 160000 247.2061 1100000 247.4889 5300 253.1799 39000 255.1727 21000 255.196 320000 259.1184 12000 263.1696 4000 263.2013 220000 265.1806 3500000 265.204 37000 265.2115 92000 265.2198 26000 273.1858 750000 281.2122 36000 283.1256 56000 283.1396 13000 283.191 13000000 283.2556 64000 289.1809 14000 291.1625 12000 291.1962 1600000 291.2297 20000 304.2257 3400 309.17 11000 309.2068 1900000 309.2437 22000 327.1358 38000 327.1546 8600 327.2173 10000000 327.2971 67000 327.3203 7000 END IONS BEGIN IONS SPECTRUMID=526 NAME=(+/-)-13-HDoHE (LMFA04000029) SMILES=C(CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2281 COLLISION_ENERGY=30eV RTINSECONDS=17.23 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=95 57.0346 2300000 59.0139 16000000 65.0397 230000 67.0554 720000 69.0347 4500000 71.0139 890000 71.0503 520000 81.0347 160000 83.0504 2900000 85.0661 59000 87.0453 51000 91.0554 480000 92.308 170000 93.0345 120000 93.0711 1100000 95.0503 1100000 95.0867 180000 97.0659 490000 99.0818 84000 105.071 730000 106.0426 200000 107.0868 2200000 109.066 370000 115.0554 37000 117.0711 340000 119.0504 51000 119.0867 2900000 121.0667 140000 121.1024 58000000 123.0817 850000 131.0867 410000 133.1024 4800000 135.0816 88000 135.1181 4500000 139.0766 52000 143.0867 600000 145.1025 440000 146.9611 19000 147.0817 91000 147.1181 4000000 149.0973 3500000 149.1215 72000 149.1336 10000000 151.1129 540000 153.0921 160000 157.1025 130000 159.0817 170000 159.118 3800000 161.1337 2200000 163.0766 520000 163.1129 370000 163.1494 560000 165.0922 370000 165.1285 2400000 167.1079 270000 173.0971 240000 173.1336 2100000 174.9561 47000 175.113 4100000 175.1492 2300000 177.0927 2000000 177.1286 8200000 179.1078 130000 185.097 54000 185.1334 57000 187.1494 990000 189.165 1600000 191.108 1700000 191.1443 940000 193.1235 60000000 193.1598 330000 194.1278 60000 195.1395 92000 199.1493 440000 201.165 370000 203.1079 2700000 203.1442 43000 206.8974 22000 213.1652 160000 215.1807 69000 217.1598 20000 221.097 90000 221.1186 9300000 222.1259 120000 227.1808 6300000 233.1554 39000 237.1498 180000 247.1705 80000 253.1963 410000 281.1957 260000 281.2276 16000000 281.2596 120000 299.238 1300000 325.2176 2800000 343.2281 1700000 END IONS BEGIN IONS SPECTRUMID=527 NAME=13,14-DiHDPE (LMFA04000041) SMILES=C(CC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=361.2385 COLLISION_ENERGY=30eV RTINSECONDS=15.7 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=114 57.0346 2900000 58.006 6700000 59.0138 19000000 59.0183 49000 67.0554 190000 69.0346 1900000 71.0138 2100000 71.0503 1300000 72.9932 570000 73.0295 35000000 80.027 86000 81.0346 160000 83.0503 2500000 84.0218 230000 85.0295 2500000 85.066 460000 87.0452 970000 91.0222 30000 92.3081 190000 93.0347 140000 93.0711 280000 95.0503 1600000 95.0867 230000 97.0295 180000 97.0659 2100000 99.0453 750000 105.0709 100000 106.0423 99000 107.0504 1100000 107.0866 2000000 109.0658 370000 110.0374 1100000 111.0452 1500000 111.0816 410000 113.0608 450000 119.0867 730000 121.066 1300000 121.1023 4700000 123.0816 150000 125.0608 4900000 125.0972 84000 127.0764 260000 131.0866 990000 133.1023 1500000 135.0817 660000 135.118 750000 137.0971 1500000 139.0765 1200000 139.1128 2200000 147.0817 450000 147.1179 2100000 149.0972 7200000 149.1083 65000 149.1214 290000 149.1335 19000000 149.1456 140000 151.1128 880000 153.0919 290000 153.1289 52000 157.0117 27000 159.118 350000 161.0972 220000 161.1336 4000000 163.0766 450000 163.1125 24000 165.0921 960000 165.1282 220000 167.1077 15000000 167.122 210000 171.1179 1200000 173.097 240000 173.1335 130000 175.1128 5100000 177.0921 1200000 177.1285 1500000 179.1078 790000 179.144 3500000 180.9659 46000 181.1238 40000 183.139 39000 187.1128 280000 187.1492 70000 189.1286 9100000 189.1648 140000 191.1079 2900000 191.1437 280000 193.0866 770000 193.095 340000 193.1233 190000000 193.1596 1300000 193.1699 65000 194.1268 370000 195.139 2800000 203.1078 70000 205.1234 5600000 206.1305 230000 207.1391 5500000 208.9609 1300000 215.1077 380000 221.1183 840000 223.134 13000000 224.9388 760000 227.1806 640000 233.1183 2900000 233.1546 290000 234.1259 5800000 235.1324 31000 251.1288 4000000 281.2273 4700000 293.1779 53000 299.2379 1700000 325.2173 1900000 343.2279 4700000 361.2386 20000000 END IONS BEGIN IONS SPECTRUMID=528 NAME=13(14)-EpDPE (LMFA04000036) SMILES=C(CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=343.2278 COLLISION_ENERGY=30eV RTINSECONDS=18.32 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=97 57.0346 2600000 58.006 120000 59.0139 19000000 65.0397 200000 67.0554 980000 69.0346 4100000 71.0138 1600000 71.0503 280000 73.0295 170000 81.0346 290000 83.0503 4100000 85.0659 130000 91.0553 390000 92.308 310000 93.0346 340000 93.0709 830000 95.0503 1700000 95.0865 86000 97.0659 490000 105.0709 880000 106.0425 350000 107.0502 84000 107.0866 5600000 108.0581 410000 109.0658 550000 111.0817 43000 115.0553 40000 117.071 340000 119.0502 360000 119.0866 2500000 121.0577 120000 121.0659 6900000 121.0934 140000 121.1023 12000000 121.109 56000 123.0815 260000 127.0764 120000 131.0866 300000 133.0656 40000 133.1023 5400000 134.0736 660000 135.0816 860000 135.118 2600000 137.0971 1700000 143.0866 230000 145.1021 1200000 147.0815 520000 147.118 2800000 149.0972 1700000 149.1335 3200000 151.1128 2600000 153.092 270000 153.1283 92000 157.1018 80000 159.0812 52000 159.1178 1300000 161.0971 130000 161.1336 6600000 163.0765 710000 163.1129 110000 163.1492 190000 165.0921 420000 165.1283 720000 167.1075 290000 171.1179 350000 173.0971 730000 173.1335 1600000 175.1129 4400000 175.149 780000 177.0921 690000 177.1285 2100000 179.1073 100000 187.1126 180000 187.1491 660000 189.1285 3000000 189.1646 320000 191.1077 1300000 191.1439 490000 193.1234 13000000 193.1412 170000 199.1488 90000 201.1641 140000 203.1078 190000 203.1433 62000 205.1233 2100000 206.1304 44000 207.1389 1300000 213.1645 61000 221.118 710000 227.1806 2200000 233.118 500000 234.1261 2400000 253.1954 190000 281.2273 4700000 299.2381 420000 325.2171 530000 343.2281 420000 END IONS BEGIN IONS SPECTRUMID=530 NAME=14-epi-14-F4t-NeuroP (LMFA04010102) SMILES=C(CC/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+/t17-,18+,19-,20+,21-/m1/s1 ADDUCT=[M-H]- PEPMASS=377.2334 COLLISION_ENERGY=30eV RTINSECONDS=9.42 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=173 57.0346 9500000 59.0139 41000000 65.0397 5500000 67.0554 3300000 69.0346 21000000 71.0097 350000 71.0138 68000000 71.0179 930000 71.0503 4100000 73.0295 230000 79.0554 1200000 80.0268 630000 81.0346 5800000 83.0453 520000 83.0503 51000000 85.0296 970000 85.066 2400000 89.0245 900000 91.0554 4500000 92.3078 580000 93.0346 15000000 93.071 980000 95.0503 16000000 97.0295 210000 97.0659 20000000 104.9539 290000 105.071 10000000 106.0424 7300000 107.0503 17000000 107.0866 2900000 108.0582 830000 109.0659 19000000 110.0374 18000000 111.0452 11000000 111.0816 15000000 113.0609 2500000 113.0972 5800000 115.0553 2100000 117.071 12000000 119.0502 14000000 119.0866 3400000 120.0581 600000 121.0295 820000 121.0659 9600000 121.1023 11000000 123.0452 6400000 123.0816 26000000 124.0529 430000 125.0607 1300000 125.0972 1900000 127.0763 280000 128.0632 340000 129.0709 310000 131.0866 18000000 132.058 4600000 133.0659 19000000 133.1023 26000000 134.0737 3900000 135.0816 9600000 135.118 6700000 136.0529 1700000 137.0608 1500000 137.0972 14000000 138.0686 940000 139.0764 3500000 141.071 1800000 143.0866 17000000 145.0658 5200000 145.1022 4100000 146.0737 1400000 147.0815 3900000 147.118 18000000 148.0893 1100000 149.0607 450000 149.0972 26000000 149.1335 3700000 150.9155 200000 151.0768 7600000 151.1128 83000000 151.1253 640000 153.1284 1200000 154.9473 250000 155.0714 13000000 157.0674 560000 157.0736 390000 157.087 70000000 157.1003 2800000 159.0816 10000000 159.1179 37000000 160.0893 260000 161.0972 120000000 161.1082 1600000 161.1333 2400000 163.0763 570000 163.1128 8700000 165.092 1800000 165.1284 1200000 167.1077 34000000 169.0873 3100000 169.1021 15000000 171.0814 920000 171.1178 870000 172.9577 350000 173.097 830000 174.1048 220000 174.9561 360000 175.1128 6800000 176.1205 530000 176.9291 1100000 177.0922 26000000 177.1284 28000000 178.949 310000 179.0736 6900000 179.1078 130000000 179.1416 230000 181.0869 3400000 183.1025 2000000 185.0971 3000000 187.0765 1900000 187.1129 28000000 187.1489 1400000 189.1284 1300000 189.1648 2400000 193.0866 350000 193.1233 6600000 194.9399 2600000 195.0846 310000 195.1027 41000000 195.117 170000 197.1181 2000000 199.149 750000 201.1283 300000 202.1363 1200000 203.1077 13000000 203.1439 3100000 205.087 70000000 205.1226 5600000 207.1028 8700000 212.9377 510000 213.0922 2200000 215.1803 1100000 217.1597 5200000 218.1311 690000 221.1184 9400000 223.0978 930000 224.1055 46000000 225.1648 1900000 229.1596 470000 231.1025 20000000 240.9328 970000 241.196 2400000 243.175 3700000 243.2115 5600000 244.9163 290000 249.1129 1600000 250.1207 3300000 251.18 300000 253.196 14000000 259.2058 340000 262.9275 170000 269.1908 1300000 271.2066 36000000 279.2117 14000000 287.2015 6900000 289.2173 1100000 297.1881 2000000 297.2223 7000000 305.2123 3800000 315.1967 11000000 323.2019 950000 333.2073 5800000 341.212 430000 377.2333 7500000 END IONS BEGIN IONS SPECTRUMID=531 NAME=14-F3t-NeuroP-DPAomega-3 (LMFA04010528) SMILES=O[C@@H]1[C@@H](CCCCCC(=O)O)[C@@H](/C=C/[C@@H](O)C/C=C\C/C=C\CC)[C@H](O)C1 FORMULA=C22H36O5 INCHI=InChI=1S/C22H36O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6,8,14-15,17-21,23-25H,2,5,7,9-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,15-14+/t17-,18-,19+,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=379.2495 COLLISION_ENERGY=30eV RTINSECONDS=11.41 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=160 51.7753 8100 54.8677 2000 55.174 1900 55.4514 1700 57.0331 88000 58.2797 2500 59.0124 79000 59.7382 2300 67.9358 1600 68.8036 1800 69.0332 36000 69.4892 1900 70.5397 1800 71.0124 120000 71.0488 8200 71.5061 2000 73.0282 8800 79.9492 1800 80.9645 2100 82.0598 1500 83.0489 27000 85.0283 4800 85.0645 52000 87.0075 44000 93.0694 12000 94.8123 5500 95.0489 44000 96.4993 2200 96.9585 4700 97.0643 68000 98.0115 2300 99.0437 21000 99.8016 2700 107.085 3000 109.0646 11000 110.0056 1500 111.0438 8000 111.0801 14000 111.9238 1500 112.9843 4600 113.0595 61000 115.0541 7800 116.9267 4000 117.0695 3000 118.2386 2200 119.0488 2300 121.0644 11000 121.1009 25000 123.0805 9000 130.9646 1900 133.101 15000 135.0801 21000 135.1167 17000 137.096 26000 139.0557 2400 139.0753 2200 143.07 2900 143.0851 2200 145.1009 43000 146.96 150000 147.1169 77000 149.0958 9100 149.1326 6100 151.1117 19000 153.1272 54000 155.0701 23000 157.0729 4500 157.0858 440000 157.096 2600 158.9771 17000 159.3947 2500 161.0963 2800 161.1324 44000 163.1117 28000 165.0909 5900 165.127 3500 167.1067 28000 167.5309 1600 169.0863 35000 169.1227 23000 171.1167 8300 174.4201 3100 174.924 2800 174.9551 3100000 177.091 28000 177.128 2100 179.0908 4500 179.1067 990000 179.1231 3900 179.1427 59000 183.1017 170000 187.1122 2200 189.0915 28000 189.1275 55000 191.1072 17000 191.7621 2300 195.1018 46000 195.1382 81000 197.1176 460000 205.1031 4900 205.1227 770000 205.1527 5100 207.0615 17000 207.102 4600000 207.1342 13000 207.1415 4000 208.108 2800 209.1172 62000 215.1073 180000 221.1181 6200 223.1003 3500 223.1334 760000 223.702 2800 225.0922 3000 225.1127 190000 227.1797 12000 228.0518 2500 231.1749 2800 233.1179 2100000 234.4467 1900 241.1439 64000 242.943 130000 243.2113 18000 245.1907 37000 251.1287 52000 255.2115 83000 269.139 24000 271.2417 5100 273.1995 2300 273.2224 410000 273.2523 2300 281.2276 220000 282.8774 39000 285.1693 5200 287.2021 59000 287.6234 2900 289.2176 190000 299.2013 150000 299.238 180000 301.2204 2800 302.8325 2400 307.2292 15000 310.8714 61000 315.2327 70000 317.2123 1300000 317.2444 37000 325.1802 5800 325.2173 430000 325.2558 4700 333.1684 38000 335.2229 2800000 335.3063 4000 341.3995 1800 343.1851 4900 343.2278 740000 346.5973 2000 361.1931 4100 361.2386 540000 379.1494 9800 379.2491 4600000 END IONS BEGIN IONS SPECTRUMID=532 NAME=14-F4t-NeuroP (LMFA04010106) SMILES=C(CC/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+/t17-,18-,19+,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=377.2334 COLLISION_ENERGY=30eV RTINSECONDS=9.47 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=183 57.0346 4900000 59.0139 19000000 65.0397 2600000 67.0554 1500000 69.0346 10000000 71.0097 96000 71.0138 31000000 71.0179 490000 71.0502 2000000 73.0295 360000 79.0553 640000 80.0268 280000 81.0346 2700000 83.0453 340000 83.0503 25000000 85.0296 510000 85.066 1200000 89.0245 300000 91.0554 2100000 92.308 540000 93.0346 7400000 93.071 550000 95.0503 7900000 95.0867 110000 97.0295 100000 97.0659 9300000 99.0452 150000 104.9539 490000 105.071 4600000 106.0424 3300000 107.0503 8400000 107.0866 1500000 108.0581 390000 109.0659 8900000 110.0373 8400000 111.0452 5400000 111.0816 7000000 112.9855 82000 113.0608 1200000 113.0972 2600000 115.0553 1000000 117.071 5800000 119.0502 6600000 119.0866 1600000 120.0581 290000 121.0294 410000 121.0659 4500000 121.1023 5000000 123.0452 2900000 123.0816 12000000 124.053 210000 125.0607 680000 125.0971 1100000 127.0766 120000 128.0632 140000 129.0709 160000 131.0866 8500000 132.058 2100000 133.0659 8700000 133.1023 12000000 134.0737 1700000 135.0816 4600000 135.118 3000000 136.0529 780000 137.0607 890000 137.0972 6600000 138.0686 370000 139.0764 1600000 141.0709 740000 143.0866 8000000 145.0658 2400000 145.1022 1900000 146.0736 690000 146.9611 330000 147.0815 1800000 147.1179 8300000 148.0893 470000 149.0607 220000 149.0972 12000000 149.1334 1700000 150.9155 380000 150.9541 190000 151.0768 3600000 151.1128 40000000 153.1284 640000 154.9473 440000 155.0714 6000000 157.0673 280000 157.087 33000000 157.1003 1300000 159.0816 4700000 159.1044 100000 159.1179 18000000 159.1282 86000 161.0972 55000000 161.1083 840000 161.1334 1200000 163.0764 240000 163.1128 4200000 165.0919 870000 165.1283 650000 167.1077 16000000 169.0871 1900000 169.1021 6600000 171.0814 480000 171.1179 300000 172.9577 690000 173.0971 340000 174.105 150000 174.956 680000 175.1129 3200000 176.1206 230000 176.9292 1500000 177.0922 12000000 177.1284 14000000 178.9487 620000 179.0735 3200000 179.1077 60000000 179.1207 170000 179.1417 190000 181.087 1600000 183.1024 940000 185.0971 1400000 187.0765 940000 187.1128 13000000 187.1489 640000 189.1285 620000 189.1648 1100000 193.0867 200000 193.1233 3100000 194.9054 76000 194.94 2900000 195.0845 130000 195.1027 19000000 195.1172 94000 196.9435 98000 197.118 880000 199.1492 400000 201.1283 130000 202.1364 650000 203.1077 6300000 203.1439 1600000 205.087 33000000 205.1223 2900000 207.1026 4100000 211.1494 91000 212.9172 120000 212.9376 820000 213.0921 910000 215.1803 500000 217.1597 2500000 218.1313 310000 221.1184 4500000 223.0975 500000 224.1055 21000000 224.9381 84000 225.1648 820000 229.1596 330000 231.1026 8800000 240.9326 1500000 241.1961 1100000 243.175 1900000 243.2115 2600000 244.9163 560000 249.1128 680000 250.1208 1400000 251.1809 110000 253.196 6300000 259.2061 190000 262.9273 370000 269.1908 550000 271.2065 17000000 279.2116 6700000 287.2016 3200000 289.217 630000 297.1883 1000000 297.2223 3600000 305.2123 1900000 315.1966 5200000 323.2015 500000 333.2074 3000000 341.2123 280000 377.2333 3700000 END IONS BEGIN IONS SPECTRUMID=559 NAME=(+/-)-4-HDoHE (LMFA04000024) SMILES=C(CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ ADDUCT=[M-H]- PEPMASS=343.2281 COLLISION_ENERGY=30eV RTINSECONDS=17.9 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=91 55.0189 430000 57.0346 3100000 59.0139 560000 65.0397 160000 67.0554 690000 69.0347 1900000 71.0139 65000 71.0503 35000000 71.0584 55000 73.0295 450000 81.0346 200000 81.0708 39000 83.014 340000 83.0504 3900000 85.066 96000 91.0553 160000 92.3084 20000 93.0711 1700000 95.0503 400000 95.0866 42000 97.0296 3500000 97.066 4600000 99.009 480000 100.999 34000 101.0108 520000 101.0245 84000000 101.0377 610000 101.0507 33000 105.0712 270000 106.0431 19000 107.0506 42000 107.0868 2300000 109.066 790000 110.0374 390000 111.0817 710000 115.0402 24000000 117.0712 220000 119.0869 1300000 121.0661 45000 121.1024 5500000 123.0453 130000 123.0817 1600000 127.0402 1900000 131.0869 150000 133.1024 18000000 133.1129 88000 135.0816 79000 135.1181 5800000 137.0973 910000 142.0273 20000 143.0868 190000 145.1025 110000 146.9616 49000 147.0817 67000 147.1182 1500000 149.0972 170000 149.1337 1400000 151.1131 220000 153.0554 30000 154.9057 13000 157.1023 18000 159.1179 480000 161.1337 2100000 163.1494 230000 165.1288 52000 167.0717 220000 171.1177 27000 173.1195 29000 173.1337 5900000 174.9561 66000 175.1493 1300000 187.1494 370000 189.165 870000 201.1651 75000 203.1809 31000 206.8981 51000 211.1497 23000 215.1808 1600000 217.1964 260000 227.1809 1300000 230.8932 29000 241.1964 2100000 243.2118 400000 281.1961 92000 281.2048 85000 281.2276 7900000 281.2592 70000 297.2455 61000 299.2382 2300000 325.2178 2400000 343.2281 2400000 END IONS BEGIN IONS SPECTRUMID=663 NAME=6-keto-PGF1alpha (LMFA03010001) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O FORMULA=C20H34O6 INCHI=InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=369.2282 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=3.89 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=76 57.0346 28000 59.0137 64000 69.0346 26000 71.0137 81000 80.0267 120000 81.0345 210000 83.0501 850000 93.0345 48000 95.0501 120000 97.0658 57000 99.0814 150000 105.0708 390000 107.0502 43000 109.0657 22000 113.0971 270000 119.0502 31000 120.058 240000 121.0658 570000 121.1021 110000 121.1067 20000 122.0735 74000 123.0814 170000 123.1181 27000 125.0608 140000 133.0659 100000 135.0815 330000 137.0971 340000 143.0713 410000 145.1023 98000 147.0814 65000 148.0533 20000 148.0893 39000 149.0973 23000 149.1338 24000 155.0713 21000 159.0813 24000 161.0971 74000 161.134 29000 163.1128 2700000 165.1281 23000 167.0708 20000 173.4666 33000 173.4777 33000 177.1287 42000 184.0741 150000 187.1492 390000 189.0922 100000 189.1284 190000 203.1807 33000 204.1519 74000 205.1232 27000 205.1493 21000 205.1597 380000 207.092 33000 207.1026 960000 215.1079 57000 217.1599 39000 223.1703 82000 227.1806 110000 233.1182 130000 243.1755 27000 245.1911 1900000 251.1282 22000 263.2018 260000 271.1702 35000 271.2068 140000 279.1966 67000 281.212 41000 289.1811 390000 289.2189 21000 307.1915 280000 315.1967 410000 325.2021 230000 333.2072 410000 351.2178 510000 369.2283 7300000 END IONS BEGIN IONS SPECTRUMID=533 NAME=(+/-)-14-HDoHE (LMFA04000030) SMILES=C(CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2281 COLLISION_ENERGY=30eV RTINSECONDS=17.3 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=110 57.0346 2000000 59.014 11000000 65.0397 180000 67.0554 1600000 69.0347 2700000 71.0139 660000 71.0503 480000 81.0348 41000 81.071 31000 83.0503 1400000 85.066 450000 91.0554 300000 92.3082 190000 93.0346 190000 93.0711 1300000 95.0503 940000 95.0867 26000 97.0659 270000 105.071 850000 106.0424 200000 107.0502 46000 107.0867 11000000 107.0941 130000 108.0582 230000 109.0659 310000 109.1024 290000 111.0816 130000 115.0554 61000 117.071 360000 119.0502 130000 119.0867 3300000 121.0577 29000 121.066 4700000 121.1023 2900000 123.0818 35000 127.0765 230000 131.0867 270000 133.0665 24000 133.1024 6000000 134.0737 640000 135.0817 840000 135.1085 46000 135.1181 3900000 137.0972 3500000 143.0866 450000 145.1023 1800000 146.9613 46000 147.0815 44000 147.1181 2400000 149.0609 220000 149.0972 120000 149.1336 900000 151.0768 41000 151.1129 3000000 153.092 330000 153.1285 350000 159.1181 1600000 161.0972 170000 161.1337 17000000 161.1447 54000 161.1533 69000 163.0765 860000 163.1132 57000 163.1493 470000 165.0923 80000 167.1075 130000 171.1179 390000 173.1336 3000000 174.9558 79000 175.1493 1500000 177.092 610000 177.1285 880000 179.1078 440000 179.1444 64000 181.1233 120000 185.1332 60000 187.1129 390000 187.1491 850000 189.0923 170000 189.1286 4200000 189.1648 890000 191.1079 700000 191.1442 300000 199.1493 170000 201.1649 360000 203.1432 81000 203.1808 19000 205.1235 7000000 206.1311 650000 206.8981 30000 207.1393 1800000 213.165 430000 215.1078 220000 217.1239 44000 217.1598 22000 227.1808 4300000 229.16 15000 233.1183 2100000 234.1261 4700000 241.1601 35000 245.1918 49000 247.1704 27000 253.196 560000 281.1958 190000 281.2275 12000000 281.2598 84000 299.238 1400000 307.2066 29000 325.2175 2100000 343.2281 1900000 END IONS BEGIN IONS SPECTRUMID=535 NAME=15-epi-15-F2t-IsoP (LMFA03110030) SMILES=C(CCC/C=C\C[C@H]1[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]1O)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=30eV RTINSECONDS=10.37 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=231 50.7109 1300 50.8633 4000 52.8937 1500 53.2078 3200 53.3577 2900 54.9898 2800 55.2899 2400 56.7055 3000 57.0332 78000 57.3637 1600 58.2497 4100 58.4511 4000 58.485 1400 59.0123 490000 59.015 4800 59.1704 4100 59.293 5600 63.3547 3000 63.439 2500 64.9883 1300 66.3524 3000 67.054 23000 68.4077 1900 68.8284 1500 69.033 240000 69.0545 3300 70.2328 1300 71.0123 660000 71.0157 6500 71.0488 47000 72.6158 2800 74.8098 1600 75.0073 2100 79.3656 1400 79.9275 4200 81.6657 4200 83.0487 320000 83.0533 5600 83.2102 4800 84.8267 4900 85.0282 62000 85.0646 86000 86.6255 4400 87.0073 17000 87.0223 5000 88.308 64000 89.2851 1400 91.0538 9500 92.2702 5400 92.2748 24000 93.0697 4800 95.0489 100000 96.9588 4500 97.0645 120000 98.0728 4700 99.0438 1500 99.0801 220000 100.9012 4600 104.2281 2000 105.0698 8800 107.0489 6900 109.0645 100000 110.3226 2700 111.0431 5200 111.08 700000 111.0868 1600 112.7464 4400 113.0596 14000 113.0957 400000 116.927 7900 119.0851 190000 121.0644 14000 123.0803 110000 124.6474 2900 125.0594 80000 125.096 26000 125.5821 1700 125.8835 5300 127.1116 29000 128.061 4000 130.8201 3700 131.0862 2400 135.0801 16000 135.1164 71000 137.0957 190000 138.9969 1700 139.1116 40000 139.1307 2900 145.1013 16000 146.9606 2200 147.1167 110000 148.2788 4700 148.9484 100000 149.0962 21000 150.0675 13000 153.1274 9600 154.7857 2900 154.8975 5600 156.1736 5900 158.9774 22000 159.1166 16000 159.3167 1600 160.0886 2000 161.097 1900 162.1036 5500 163.1117 48000 163.1476 9300 165.1272 910000 165.1409 5800 165.5114 2100 167.1429 61000 170.8947 3900 171.0865 5600 171.0894 5500 171.1015 1300000 171.1164 9600 173.0963 7000 173.1324 710000 175.1123 6500 175.1485 23000 177.0921 2100 177.1279 19000 179.1065 45000 179.1427 8300 180.1143 4900 181.1223 540000 181.1579 2100 181.2138 5100 183.1017 35000 183.1381 51000 185.1538 140000 191.1068 300000 191.1259 22000 191.143 600000 191.1797 26000 193.0966 2700 193.1074 15000 193.1225 2000000 193.1588 1200000 195.1019 64000 195.2508 3100 197.1172 13000 199.1122 66000 201.1643 190000 203.107 20000 205.1588 42000 207.138 120000 209.0883 2400 209.0982 13000 209.1176 1700000 209.1502 4300 211.1351 14000 211.1697 420000 213.1637 1900 216.9669 3300 217.1227 1100000 217.1953 140000 219.1388 190000 219.1744 480000 219.2091 13000 221.1178 470000 223.17 11000 226.5232 6200 227.1796 21000 229.1954 260000 230.6477 5000 231.1743 14000 233.0767 1800 235.1092 20000 235.1334 1500000 235.1556 3400 235.2061 73000 237.1851 140000 237.2225 5000 238.8805 18000 245.1906 49000 245.2278 3500 247.1802 30000 247.2063 2500000 247.2326 29000 249.1863 1900 253.144 240000 255.2116 1100000 255.2377 3200 261.1854 60000 263.2013 850000 263.2276 9500 265.2167 250000 266.9084 1900 267.9637 4100 271.2059 15000 273.1867 320000 273.2223 1600000 273.2523 17000 279.1966 16000 281.1848 6900 281.2128 380000 285.0644 2200 288.0139 1800 289.1867 13000 289.2175 190000 291.1626 15000 291.1965 4200000 291.2285 150000 299.1663 3100 299.2013 1400000 299.2367 10000 301.5695 5400 307.2286 17000 309.2069 5900000 315.1961 9400 317.182 6200 317.2119 1600000 317.2487 11000 321.3964 4400 321.664 5200 335.192 6700 335.2227 1500000 335.2639 12000 342.2443 1900 353.0914 3300 353.1181 5400 353.1431 190000 353.1607 110000 353.2331 26000000 353.3053 130000 353.3236 180000 353.3491 30000 353.3749 7200 363.1077 3200 366.6831 1800 END IONS BEGIN IONS SPECTRUMID=536 NAME=16-B1-PhytoP (LMFA02030004) SMILES=C(CCCCCCCC1C(=O)CCC=1/C=C/[C@@H](O)CC)(=O)O FORMULA=C18H28O4 INCHI=InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 ADDUCT=[M-H]- PEPMASS=307.1915 COLLISION_ENERGY=30eV RTINSECONDS=10.62 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=168 55.2953 4500 55.783 27000 56.3567 4100 57.033 40000 57.2015 7900 57.9186 1800 58.4545 6800 58.783 150000 58.8427 11000 59.0123 300000 59.8318 4700 65.9628 7300 65.975 2300 67.6499 9100 67.8821 4400 68.0793 8700 69.0329 17000 70.9844 6800 71.0125 17000 71.0356 3300 71.0406 190000 71.0418 24000 71.0487 36000000 71.0566 330000 71.059 16000 71.0656 15000 71.111 12000 73.2324 4400 73.3927 4500 78.3014 5000 80.0252 84000 81.0329 39000 81.9245 8000 83.0486 230000 87.7103 7800 88.7848 8900 88.8504 4600 92.0467 8600 92.2734 41000 93.0423 1800 95.0487 2000000 96.0561 4800 96.857 1900 96.9586 9800 97.0644 1400000 97.0705 3500 99.0437 2500 102.6843 4400 102.9553 560000 103.0385 28000 105.3039 11000 107.0487 300000 109.0644 500000 110.5301 2100 110.8215 10000 111.0798 4900 111.9069 4500 112.7163 9000 112.9841 33000 114.5849 1900 116.3622 4500 117.8067 11000 119.5839 12000 121.0563 1900 121.0642 120000 123.08 400000 125.0591 5600 127.0749 87000 130.9826 8900 135.0799 6000 137.0047 5900 137.0957 160000 139.075 250000 139.1113 29000 140.7375 2000 144.3072 8100 146.9593 18000 147.4863 5400 148.0878 140000 148.9334 9600 149.0594 23000 149.0954 34000 150.067 51000 151.1114 130000 151.9264 11000 153.1269 53000 155.1427 190000 158.9769 2300 161.1331 15000 162.549 1900 163.1115 99000 164.0831 940000 170.8823 8000 171.0274 2400 173.1317 67000 174.9547 2300 175.1114 500000 176.1192 6000 176.9612 23000 177.1274 250000 179.143 500000 185.1172 14000 189.1275 64000 191.1251 14000 191.1431 4300000 191.1609 27000 192.8493 2900 195.1378 23000 196.6325 13000 199.0958 2900 199.1068 15000 199.1178 28000 199.133 13000000 199.1478 87000 199.5016 10000 203.4929 7800 204.3549 7900 205.1229 190000 205.159 25000 207.9167 9600 211.1332 2700000 211.164 3000 214.9259 620000 216.1516 9500 216.9417 63000 217.1229 820000 217.1588 26000 222.7273 5900 223.0874 62000 223.0978 6800 223.1333 27000000 223.1781 46000 225.1457 12000 232.9369 14000 233.154 550000 234.1629 12000 235.0847 290000 235.0939 120000 235.1334 52000000 235.1511 300000 235.1712 260000 235.1825 360000 235.197 50000 236.1367 16000 238.8721 3900 242.9206 26000 245.1905 1300000 247.1698 62000 247.2379 5600 249.1494 850000 251.165 180000 254.3226 16000 260.9315 230000 261.1854 210000 263.1998 5100 269.216 10000 271.1702 460000 278.1519 240000 278.9428 2800 289.156 22000 289.1807 12000000 289.2481 2900 289.5008 9300 304.0049 13000 307.1195 7600 307.1913 21000000 307.2639 18000 324.296 4900 END IONS BEGIN IONS SPECTRUMID=537 NAME=16-epi-16-F1t-PhytoP (LMFA02030020) SMILES=C(CCCCCCC[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m1/s1 ADDUCT=[M-H]- PEPMASS=327.2178 COLLISION_ENERGY=30eV RTINSECONDS=6.96 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=119 51.2795 1800 57.0333 14000 59.0125 29000 59.0616 4700 61.3958 3300 68.2964 5000 69.3517 2200 70.7979 29000 71.0123 260000 71.049 26000 72.7641 5200 75.1066 4000 76.0021 2600 78.5372 1800 78.9457 5300 80.3781 4200 81.8043 56000 83.049 12000 84.029 5200 84.882 3300 87.0075 21000 92.2741 26000 94.2239 2500 96.1835 5400 96.9589 1900 97.0647 15000 99.0436 2800 102.9473 34000 105.4446 5900 111.0802 28000 116.9272 40000 119.0053 4600 121.5308 1600 122.0295 1500 125.0959 11000 127.0746 2500 127.1114 130000 132.2811 2600 134.9869 3500 139.0746 4500 146.9373 64000 146.9598 60000 147.3326 6100 151.1116 89000 153.1279 18000 163.6886 2900 163.9008 5800 170.3149 2700 173.1315 2600 174.955 230000 175.1474 6600 177.1272 40000 178.9767 17000 181.1586 55000 184.2914 2700 185.1173 65000 190.8515 2700 191.1792 8700 194.881 6100 195.1389 30000 197.154 150000 198.7802 6200 203.1796 9400 205.0076 2600 207.1385 45000 207.1745 88000 212.9512 1800 213.0069 7500 215.0546 1900 219.1384 62000 221.1907 270000 223.1696 270000 225.149 2400000 229.1955 130000 233.1358 4300 233.1542 1100000 235.1699 240000 237.1498 12000 237.1856 680000 237.2068 7300 247.17 500000 247.2059 160000 251.165 2200000 251.1851 11000 255.1962 190000 259.118 6100 263.1632 3100 263.1707 4400 263.2015 540000 265.1808 6000000 265.2027 53000 265.2115 110000 265.2242 53000 269.1756 410000 273.1861 2000000 281.2113 29000 283.1263 63000 283.1385 31000 283.1913 15000000 283.243 27000 283.2561 79000 283.2749 17000 289.1807 25000 291.1624 8400 291.1965 3500000 291.2306 9500 309.1537 8700 309.1701 20000 309.2071 2300000 309.2438 19000 327.1133 26000 327.1366 110000 327.1529 70000 327.2175 23000000 327.2819 120000 327.2977 180000 327.3207 38000 344.3709 2800 345.8136 2200 END IONS BEGIN IONS SPECTRUMID=538 NAME=16-F1t-PhytoP (LMFA02030019) SMILES=C(CCCCCCC[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2179 COLLISION_ENERGY=30eV RTINSECONDS=7.26 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=140 51.4748 2800 53.8559 3800 54.2172 4500 56.2209 3300 57.0334 19000 57.9213 6800 59.0124 37000 60.2027 4100 61.8063 3500 63.1467 5900 63.4652 6600 64.7935 3300 66.2952 1800 67.8585 3900 68.0162 7200 69 3300 70.798 41000 71.0123 320000 71.049 28000 76.0023 20000 79.7894 3500 81.8044 81000 82.9194 6400 83.049 7100 84.5564 4100 85.0647 5700 86.544 3800 87.0075 15000 87.2249 7500 88.2973 2400 91.0319 7200 92.2746 25000 97.0648 10000 98.8683 4300 99.0438 2900 101.3708 4700 101.7306 6300 102.9475 19000 111.0803 35000 116.9273 33000 118.5645 4500 122.928 1800 125.096 2200 127.1115 150000 127.9093 6400 130.6392 4500 139.0756 5500 139.8861 8000 146.9374 41000 146.9601 43000 151.1118 130000 152.8371 4700 153.1274 41000 160.7264 6600 165.1276 19000 169.3371 7700 170.452 8100 174.9551 240000 177.1271 50000 178.9767 2300 179.1433 1800 181.159 95000 185.1176 75000 189.1657 6300 190.8514 2600 191.9454 2600 195.1385 36000 197.1167 4500 197.1539 180000 197.1698 7400 200.8795 2000 203.1799 7900 206.3096 2000 207.1382 61000 207.1752 150000 208.391 4400 211.1331 14000 213.0064 3800 213.2516 6300 219.1385 120000 221.1906 330000 223.1696 350000 225.1491 3100000 225.1812 10000 229.1957 140000 232.1146 4600 233.1543 1500000 235.1697 370000 237.1496 32000 237.1687 6100 237.1856 910000 237.2066 9300 243.3958 7400 247.1439 1900 247.1504 7000 247.1701 710000 247.2063 230000 251.1651 3000000 251.1852 17000 251.1928 6900 253.1789 6400 255.1963 220000 255.3469 8600 259.1205 9700 261.185 4800 263.1633 9600 263.1712 28000 263.2015 710000 263.2275 8800 265.1222 14000 265.1809 8300000 265.2027 17000 265.2109 160000 265.2247 67000 265.2407 5800 269.1759 530000 273.1564 7800 273.1861 2700000 281.2111 31000 283.1261 88000 283.1408 46000 283.1914 20000000 283.2433 34000 283.2562 98000 289.1802 47000 291.1631 17000 291.1966 4700000 291.2306 9800 309.1706 41000 309.2071 3000000 309.244 27000 327.1134 19000 327.1368 200000 327.1534 150000 327.2176 32000000 327.2819 140000 327.2981 230000 327.3205 54000 327.3431 6700 328.2228 2400 END IONS BEGIN IONS SPECTRUMID=539 NAME=(+/-)-16-HDoHE (LMFA04000031) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2280 COLLISION_ENERGY=30eV RTINSECONDS=17.11 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=110 57.0346 4400000 58.2903 46000 59.0139 19000000 65.0398 100000 67.0554 540000 69.0346 1800000 71.0139 1300000 71.0503 790000 81.0346 97000 81.071 250000 83.0504 1600000 85.066 120000 91.0553 190000 92.3077 230000 93.0347 68000 93.0711 880000 95.0504 360000 97.0659 330000 105.071 580000 106.0425 41000 107.0504 270000 107.0867 2700000 109.066 4500000 111.0817 4000000 113.0607 63000 117.071 48000 119.0867 1100000 121.0659 73000 121.1023 2700000 123.0817 3300000 125.0973 6900000 127.0766 200000 131.0867 65000 133.1024 1800000 135.0818 400000 135.1075 150000 135.1181 12000000 135.1287 90000 137.0971 360000 141.0927 50000 143.0866 100000 145.1026 150000 147.1181 1800000 149.0609 140000 149.0972 860000 149.1337 340000 151.1129 2000000 152.0844 190000 153.0921 840000 155.1077 270000 159.0817 66000 159.118 740000 161.0974 200000 161.1337 4000000 163.0765 1700000 163.1128 570000 163.1494 86000 165.1285 350000 167.1079 420000 173.1337 1400000 174.956 41000 175.1132 200000 175.1493 1100000 177.0922 1100000 177.1285 820000 179.108 1900000 181.1235 770000 185.1336 28000 187.113 99000 187.1493 830000 189.1292 290000 189.1472 90000 189.165 27000000 191.1078 270000 191.1446 170000 193.1235 160000 195.1392 150000 197.1335 230000 199.1494 170000 201.1652 91000 203.144 150000 205.1233 590000 206.8976 30000 207.1392 910000 213.1287 71000 215.1443 2900000 217.1237 570000 217.16 940000 219.1392 470000 227.181 1500000 229.1597 440000 231.1393 460000 231.1756 110000 233.1548 47000000 235.1704 2100000 243.1391 570000 243.1757 55000 243.2114 130000 245.1909 180000 253.1964 89000 255.2132 60000 261.1495 2300000 269.1915 57000 271.2073 190000 281.2275 4900000 299.2063 87000 299.238 3600000 315.2333 460000 325.2176 2900000 343.2281 6000000 END IONS BEGIN IONS SPECTRUMID=540 NAME=16,17-DiHDPE (LMFA04000042) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/b7-5-,8-6-,13-11-,14-3-,15-12- ADDUCT=[M-H]- PEPMASS=361.2386 COLLISION_ENERGY=30eV RTINSECONDS=15.58 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=140 57.0346 2200000 58.0061 14000000 58.29 230000 59.0139 15000000 67.0555 490000 69.0347 1700000 71.0139 3600000 71.0504 440000 72.9932 40000 73.0294 36000000 80.0269 240000 81.0347 220000 81.0711 110000 83.0503 1700000 84.0218 260000 85.0296 1600000 85.0661 130000 87.0452 160000 91.0221 56000 91.0554 160000 92.3077 240000 93.0346 81000 93.0711 970000 95.0504 1700000 97.0295 150000 97.066 2100000 99.0454 940000 99.0817 1500000 105.0711 320000 106.0425 58000 107.0504 710000 107.0867 6400000 109.0659 7400000 110.0375 1200000 111.0453 1300000 111.0816 3200000 113.061 660000 113.0973 110000 117.071 58000 119.0503 98000 119.0867 1300000 121.0659 2600000 121.1023 7300000 123.0453 140000 123.0817 1000000 125.0608 2400000 125.0973 1600000 127.069 230000 127.0765 36000000 127.0903 57000 131.0866 97000 133.1023 1700000 134.0742 53000 135.0818 780000 135.1084 190000 135.118 14000000 135.1286 100000 136.0532 110000 137.0607 140000 137.0973 1100000 139.0766 890000 141.0921 680000 145.066 58000 147.0816 1200000 147.118 2700000 149.0609 270000 149.0972 340000 149.1336 210000 151.0766 150000 151.113 310000 152.0845 64000 153.0923 650000 155.1079 180000 159.118 390000 161.0973 110000 161.1336 4800000 163.0766 3600000 163.113 220000 163.1491 210000 165.0921 110000 165.1286 110000 167.1077 830000 173.0977 94000 173.1337 1400000 175.1129 690000 175.1493 860000 177.0922 1600000 179.1077 870000 181.1233 330000 187.1128 240000 187.1494 1100000 189.1291 850000 189.1469 300000 189.1649 45000000 191.108 360000 193.1234 400000 197.1336 160000 199.1492 83000 201.1286 220000 201.165 5500000 203.1443 97000 203.1806 34000 205.1233 1800000 207.1391 1300000 208.9611 1000000 211.1494 2100000 213.1289 37000 215.1439 3200000 217.1237 1000000 217.1596 2400000 219.1395 3300000 219.1748 2400000 224.9386 690000 227.1445 490000 227.1803 890000 229.1597 9700000 231.1392 1600000 233.1067 340000 233.1547 120000000 234.1581 140000 235.1702 1600000 243.1388 260000 243.212 100000 245.1544 6700000 246.162 580000 247.1702 4800000 255.1391 850000 261.1493 2900000 263.165 7400000 273.1498 3400000 274.1573 8100000 281.2274 6300000 289.1444 270000 291.127 61000 291.1602 11000000 299.2379 3000000 325.2175 4000000 343.2281 8200000 359.2231 120000 361.2387 36000000 END IONS BEGIN IONS SPECTRUMID=541 NAME=16(17)-EpDPE (LMFA04000037) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12- ADDUCT=[M-H]- PEPMASS=343.2278 COLLISION_ENERGY=30eV RTINSECONDS=18.26 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=98 57.0346 2200000 58.0061 74000 59.0139 18000000 65.0397 230000 67.0553 710000 69.0346 2500000 71.0139 1700000 71.0502 240000 73.0296 160000 81.0347 190000 83.0503 1700000 91.0553 530000 92.3084 290000 93.0345 210000 93.071 850000 95.0503 2700000 97.0659 2100000 105.0709 760000 106.0424 130000 107.0501 120000 107.0867 2300000 109.0659 2400000 111.0816 6300000 115.0554 76000 117.0709 700000 119.0501 780000 119.0866 1900000 121.0659 11000000 121.0748 120000 121.1022 3200000 123.0815 1200000 125.0971 2000000 127.0764 440000 131.0865 310000 133.0659 81000 133.1023 3100000 134.0735 890000 135.0814 740000 135.1179 3400000 137.0972 2000000 143.0863 96000 145.0658 340000 145.1022 240000 147.0699 65000 147.0816 7700000 147.1179 5000000 149.0608 71000 149.0971 360000 149.1334 440000 151.1128 550000 153.0919 320000 159.0815 120000 159.1178 1000000 161.0972 290000 161.1334 1900000 163.0763 1200000 163.1127 410000 167.1074 530000 173.0968 550000 173.1334 3200000 175.1128 270000 175.149 1200000 177.092 380000 177.1282 110000 179.1075 190000 185.1335 89000 187.1126 41000 187.1491 800000 189.129 71000 189.1648 4000000 191.1077 120000 193.1223 56000 199.1488 150000 201.1281 75000 201.1649 4700000 203.1803 220000 205.1232 540000 211.1489 99000 215.144 1000000 217.1232 220000 217.1596 83000 219.1384 82000 227.1437 59000 227.1806 1600000 229.1595 1500000 231.1386 510000 233.1546 4200000 243.1394 69000 245.1542 1400000 247.1699 1100000 253.196 75000 261.1491 290000 273.1496 490000 274.1572 1400000 281.2272 3200000 299.2378 980000 325.2173 860000 343.2275 690000 END IONS BEGIN IONS SPECTRUMID=542 NAME=(+/-)-17-HDoHE (LMFA04000032) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2281 COLLISION_ENERGY=30eV RTINSECONDS=17.17 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=108 57.0346 510000 59.0139 5800000 65.0397 170000 67.0554 540000 69.0346 1100000 71.0139 380000 71.0503 150000 81.0346 19000 83.0504 510000 85.066 28000 91.0555 190000 92.308 71000 93.0347 86000 93.071 640000 95.0504 650000 97.0659 1500000 105.071 490000 106.0426 61000 107.0506 11000 107.0867 1500000 109.0659 280000 111.0816 2900000 113.0972 27000 115.0554 100000 117.0711 710000 119.0502 120000 119.0867 1500000 121.0578 19000 121.066 3100000 121.1023 2600000 121.1094 11000 123.0816 190000 127.0762 30000 131.0865 220000 133.1024 2500000 134.0737 100000 135.0817 93000 135.118 1800000 137.0973 810000 143.0865 310000 145.0658 11000 145.1022 360000 146.9612 40000 147.0816 600000 147.118 5800000 147.13 56000 149.0608 140000 149.0972 160000 149.1337 640000 151.1127 190000 153.0921 100000 157.1021 30000 159.1179 790000 161.1337 900000 163.0765 380000 163.1127 190000 163.1492 240000 165.1287 14000 167.1078 560000 171.1178 8400 173.1336 3600000 174.9561 88000 175.1127 300000 175.1492 1100000 177.0921 57000 177.1283 36000 181.1235 23000 185.1334 230000 187.1492 570000 189.165 630000 191.1082 84000 193.1232 92000 199.1492 340000 201.128 32000 201.1347 21000 201.165 8200000 201.1805 29000 201.1926 31000 203.1802 340000 205.1234 150000 206.898 55000 207.1389 49000 211.1494 160000 213.1649 82000 215.181 30000 217.1235 140000 219.1391 140000 227.1448 190000 227.1807 2400000 229.1243 92000 229.1597 1600000 230.8931 33000 231.1391 210000 245.1311 36000 245.1546 2300000 245.1924 27000 247.1702 1100000 253.1965 180000 255.1392 220000 273.1492 740000 274.1572 740000 281.1955 110000 281.2275 6400000 281.2598 41000 297.2443 23000 299.2384 820000 325.2176 1200000 343.2279 940000 END IONS BEGIN IONS SPECTRUMID=543 NAME=15-epi-17-F2t-dihomo-IsoP (LMFA03110343) SMILES=C(CCCCC/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CCCCC)(=O)O FORMULA=C22H38O5 INCHI=InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19-,20+,21-/m1/s1 ADDUCT=[M-H]- PEPMASS=381.2647 COLLISION_ENERGY=30eV RTINSECONDS=12.84 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=153 52.3039 1800 55.4643 6000 55.9261 5700 57.0333 36000 57.246 6600 57.8843 3700 59.0124 140000 61.5975 5900 64.9237 1700 66.6832 1800 69.0332 26000 70.8603 4100 71.0123 280000 71.049 2200 73.1886 4800 75.5115 5900 79.8339 4300 80.6045 4100 83.0489 51000 84.3097 12000 85.0278 2400 85.0646 140000 85.5437 4600 92.2733 8000 95.0488 19000 95.316 120000 95.3216 6400 97.0645 47000 97.1199 7500 99.0804 77000 99.5871 2000 107.0854 9800 107.561 7100 110.6496 6600 111.0802 70000 111.9119 7400 113.0598 3000 113.096 130000 123.0802 10000 125.0588 4300 126.5789 1900 131.6884 5400 135.5829 6500 137.0963 2900 139.0755 3500 142.2751 6800 143.0703 12000 145.9677 5800 147.0815 7400 147.1165 20000 153.0909 21000 155.1071 12000 162.7402 4300 163.1484 3200 164.2895 4300 164.9263 4900 165.1282 3500 165.142 7000 167.143 58000 169.1585 59000 174.9547 44000 175.1481 11000 176.961 3100 181.1582 6500 181.8129 4000 182.6926 4000 185.1537 190000 193.1587 210000 195.1748 7600 197.1172 7800 197.1224 7400 199.1328 220000 201.1636 250000 202.6417 6500 207.1382 110000 207.174 22000 209.154 300000 211.1335 3400 211.1689 19000 215.1462 5400 219.1386 350000 219.1738 180000 221.1337 12000 221.1541 460000 221.1899 430000 229.1958 110000 231.1387 52000 235.1701 150000 237.1302 5100 237.1489 1500000 237.1732 23000 241.8086 6600 245.1016 2800 245.1282 28000 245.1355 9100 245.1542 1900000 245.1807 13000 245.2262 24000 247.1695 83000 247.2061 120000 249.1492 140000 251.4926 4200 257.2276 110000 263.1359 31000 263.1447 7900 263.1649 2700000 266.9081 9100 275.2374 440000 281.1755 680000 283.214 15000 283.2424 560000 284.9171 2500 289.2163 230000 291.2003 8900 291.2328 670000 293.2483 150000 298.0627 7800 301.2169 690000 301.2534 580000 307.2265 46000 309.2436 250000 314.1584 4400 317.2138 20000 317.2481 310000 319.2275 4600000 319.2575 120000 322.1526 8500 327.1926 7400 327.2327 3600000 327.2731 31000 335.2595 36000 337.1546 7200 337.2382 10000000 343.0643 5000 343.228 14000 345.2431 3000000 363.1866 10000 363.2069 9200 363.2538 3600000 363.301 21000 368.6155 7900 380.4977 2800 381.048 2800 381.1337 97000 381.1628 330000 381.1836 260000 381.2642 46000000 381.3457 260000 381.3655 340000 381.395 69000 381.4517 4300 382.047 6400 382.0581 2900 END IONS BEGIN IONS SPECTRUMID=544 NAME=17(RS)-10-epi-SC-D15-11-dihomo-IsoF (LMFA04020529) SMILES=C(CCCCC/C=C\C[C@@H](O)[C@@H]1C[C@H](O)[C@H](/C=C/C(O)CCCCC)O1)(=O)O FORMULA=C22H38O6 INCHI=InChI=1S/C22H38O6/c1-2-3-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20+,21+/m1/s1 ADDUCT=[M-H]- PEPMASS=397.2594 COLLISION_ENERGY=30eV RTINSECONDS=13.97 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=165 51.9158 1400 52.5516 1400 54.5865 1400 55.8427 1400 56.2356 1300 57.033 39000 57.3424 1300 57.8404 1200 59.0123 24000 59.3375 1300 59.4687 1500 60.0474 1700 61.9868 5200 62.2051 1600 66.1043 1600 67.2087 1200 69.0331 20000 71.0123 46000 71.3091 1400 73.028 16000 75.3473 1400 78.4087 1700 81.0329 14000 83.0124 12000 83.0195 1800 83.0486 120000 84.02 190000 84.0244 2800 84.3961 1500 85.0279 240000 85.7471 1400 87.0073 3100 87.0438 2200 89.8429 1600 90.932 80000 91.7182 1500 92.2742 4300 95.0487 41000 96.9586 4100 97.0282 7200 97.0645 4000 97.2727 1900 99.0436 20000 99.0801 8800 99.3145 36000 99.3203 1800 102.932 10000 109.0643 23000 111.9092 1700 112.9841 11000 113.0592 13000 113.0956 50000 115.2951 1500 123.0436 99000 123.0804 5100 127.075 1900 127.1113 10000 128.417 1500 128.8614 1700 130.9558 1500 137.0957 15000 137.5972 1900 139.1012 3600 139.1113 230000 139.1211 3400 146.922 130000 147.9198 4500 148.9374 13000 149.0958 3100 149.132 12000 149.9354 31000 151.1114 33000 153.091 4700 153.3451 1600 155.0934 2200 155.1063 1400000 155.1198 5500 155.1329 2300 156.411 2300 157.1219 130000 158.5667 2300 161.7196 1800 163.1112 7900 164.8643 1500 165.1135 4200 165.1271 420000 165.1411 4200 167.1064 150000 169.1221 8700 170.5072 2000 174.9548 71000 175.1115 12000 175.9559 1700 176.9607 1600 177.1271 190000 179.1066 10000 179.1417 4300 181.1236 1600 183.1014 120000 185.1171 47000 186.1765 1700 187.1325 5900 191.1066 3100 192.9279 120000 192.9724 1900 193.1222 510000 193.9257 56000 195.1013 46000 195.1378 39000 195.2021 1700 197.1171 77000 201.1486 7000 201.8127 1500 203.107 17000 205.1224 39000 206.1133 2300 206.1301 130000 209.1174 60000 209.1354 2200 211.1327 180000 213.1123 510000 213.1327 4500 214.8289 1600 217.1592 5800 221.1175 1800000 223.1332 130000 235.1319 3000 239.1282 130000 241.1451 2700 242.1519 48000 247.1337 26000 248.9027 2800 261.1494 50000 263.1673 1700 265.3074 1900 270.8399 2000 279.1587 29000 297.1701 5400 299.2375 9200 299.6814 1700 316.2543 1600 316.9874 2100 328.6216 1500 329.2357 2500 339.1804 12000 343.1892 1900 343.2272 63000 351.2551 2200 361.238 86000 379.2488 670000 379.2888 2200 387.0901 1900 397.0591 3000 397.0906 11000 397.1204 29000 397.1514 120000 397.1731 110000 397.2589 18000000 397.3455 84000 397.3672 130000 397.3975 38000 397.4282 9900 397.4578 2800 398.1068 2600 398.2619 2200 END IONS BEGIN IONS SPECTRUMID=545 NAME=17-F2t-dihomo-IsoP (LMFA03110347) SMILES=C(CCCCC/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)(=O)O FORMULA=C22H38O5 INCHI=InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18-,19+,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=381.2647 COLLISION_ENERGY=30eV RTINSECONDS=13.08 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=158 51.5024 1600 52.4549 3100 53.8562 2700 55.9313 3400 57.0332 29000 57.6929 3600 58.1127 2600 58.5491 2400 59.0125 82000 59.0568 3500 59.3429 1900 60.7951 3500 61.0547 4300 61.987 2400 64.2824 2900 69.0332 8300 70.0128 1700 71.0122 130000 73.0284 1600 77.059 4000 77.793 1700 80.5376 1700 83.049 28000 84.3098 3300 84.659 3600 85.0284 1800 85.0646 80000 87.0076 3000 88.5087 2000 89.26 1700 89.9065 2900 91.5197 2900 92.0499 1900 92.2744 12000 92.3552 2800 93.0697 4700 94.4099 1800 95.0491 21000 95.3161 62000 96.554 2600 97.0646 35000 99.0803 28000 103.7492 4000 105.601 3700 106.0507 4300 107.0854 19000 109.2014 2000 111.0803 44000 112.9843 1900 113.0597 7100 113.096 65000 115.0752 3200 123.0803 15000 124.7492 4200 130.5489 3500 132.0939 3600 136.8929 9900 137.0966 2200 143.0715 2100 145.689 3900 147.081 3000 147.1165 2900 147.8579 1900 147.9145 1700 151.0758 8700 152.2865 3800 153.091 10000 159.7832 4300 164.9266 10000 167.1431 29000 169.1588 27000 174.9554 65000 176.9609 16000 178.6287 2200 185.1534 100000 188.4152 3300 191.1438 2200 193.1587 92000 197.1178 5600 199.1333 100000 201.128 5600 201.164 140000 207.1383 47000 207.1752 3600 209.154 150000 211.1313 4900 211.1689 25000 214.4435 3900 218.1129 3700 218.2443 2100 219.1387 190000 219.1744 100000 221.1544 210000 221.19 240000 223.8225 2400 229.1956 67000 231.1383 27000 235.1697 79000 237.1285 11000 237.1489 860000 239.3227 4100 245.1021 2400 245.1168 4600 245.1284 3700 245.1362 3500 245.1542 1000000 245.2263 21000 247.1696 44000 247.2065 50000 249.1493 70000 251.1127 2100 256.8686 3100 257.2272 57000 263.1365 26000 263.165 1500000 263.1943 4100 266.9064 16000 275.2376 270000 281.1754 340000 282.1606 3600 283.2426 310000 289.2163 110000 291.233 370000 293.249 56000 301.217 430000 301.2536 290000 301.2859 3800 307.2276 21000 309.2439 120000 312.8953 2100 317.213 7200 317.2486 190000 319.2277 2600000 319.2589 78000 327.1929 19000 327.2328 1900000 327.2742 7500 335.2598 13000 337.1545 6400 337.2383 5400000 345.2432 1600000 363.2073 13000 363.2541 1900000 363.3012 7300 363.3228 5700 381.0759 2400 381.1052 10000 381.1332 41000 381.1628 180000 381.1833 130000 381.2644 26000000 381.3456 160000 381.3657 200000 381.3942 39000 381.4225 7700 381.4523 5700 393.7633 2000 401.7523 5200 END IONS BEGIN IONS SPECTRUMID=546 NAME=17S-HpDHA (LMFA04000051) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](OO)C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11-16,19,21,25H,2,4,9-10,17-18,20H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2229 COLLISION_ENERGY=30eV RTINSECONDS=17.38 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=135 55.0189 25000 57.0346 4100000 59.0139 9900000 59.0183 39000 65.0397 1100000 67.019 1300000 67.0554 1000000 69.0346 1700000 71.0139 590000 71.0503 80000 79.0554 290000 80.0268 490000 81.0346 860000 81.0711 21000 83.0503 2400000 91.0221 230000 91.0553 1100000 92.3079 150000 93.0346 2300000 93.071 1500000 95.0502 4800000 97.0659 3300000 105.071 910000 106.0424 760000 107.0502 920000 107.0867 1400000 109.0659 2300000 111.0816 30000000 113.0609 49000 113.0973 270000 115.0553 550000 117.071 1300000 119.0503 840000 119.0866 2700000 120.058 370000 121.0659 1400000 121.1022 1000000 123.0815 1300000 125.0972 310000 127.0763 39000 129.0709 61000 130.0422 40000 131.0502 430000 131.0866 690000 132.058 210000 133.0659 460000 133.0928 22000 133.1023 2900000 134.0738 450000 135.0816 1700000 135.1178 220000 137.0864 140000 137.0972 11000000 137.1081 110000 139.1129 56000 141.0916 24000 143.0501 460000 143.0865 360000 145.0659 590000 145.1023 830000 146.0739 90000 147.0816 750000 147.1068 39000 147.118 3700000 149.0606 25000 149.0972 3300000 151.1128 2100000 153.092 170000 155.0866 13000 157.0658 290000 157.1021 260000 159.0814 320000 159.118 1200000 160.0893 320000 161.0971 970000 161.1337 240000 163.0763 240000 163.1128 6300000 163.1266 130000 165.1284 37000 167.1077 510000 169.0657 64000 171.0813 370000 171.118 310000 172.0894 180000 173.0971 450000 173.1335 2900000 174.1051 150000 174.9561 36000 175.1128 1100000 175.1487 81000 177.0917 36000 177.1283 940000 179.1075 17000 183.0809 46000 183.1175 40000 185.0974 270000 185.1335 1100000 186.105 23000 187.1129 680000 187.1494 150000 189.1285 3600000 189.1647 30000 191.1081 19000 191.1442 67000 197.0977 51000 199.1128 300000 199.1494 440000 200.1206 36000 201.1282 210000 201.165 4200000 202.1363 11000 203.1073 66000 203.144 210000 209.1334 25000 211.1136 40000 213.1284 110000 215.1442 510000 222.9772 12000 225.1288 86000 225.1654 130000 227.1443 960000 227.1801 49000 229.1235 160000 229.1596 480000 243.1751 90000 245.1543 1000000 247.1705 29000 253.1596 52000 269.1909 33000 273.1496 300000 279.2123 18000 281.2277 380000 297.2227 470000 323.202 43000 END IONS BEGIN IONS SPECTRUMID=548 NAME=18-F3t-IsoP (LMFA03110362) SMILES=C(CCC/C=C\C/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CC)(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-15(21)12-13-17-16(18(22)14-19(17)23)10-8-6-4-3-5-7-9-11-20(24)25/h3,5-6,8,12-13,15-19,21-23H,2,4,7,9-11,14H2,1H3,(H,24,25)/b5-3-,8-6-,13-12+/t15-,16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2179 COLLISION_ENERGY=30eV RTINSECONDS=8.85 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=249 51.8275 4900 53.7675 3200 54.1088 1300 57.0331 180000 58.6193 2900 59.0123 320000 59.0145 4200 60.132 3300 64.1607 1200 65.0382 10000 65.9715 3300 66.4061 1300 67.0539 5400 69.0298 5000 69.0331 140000 69.8627 5300 70.1162 3000 70.8351 1300 71.0123 930000 71.0162 5300 71.0487 400000 73.0279 10000 78.8731 3500 78.9541 3200 81.0331 17000 82.0605 1300 83.0487 480000 84.3265 3300 85.0645 100000 85.5262 3400 87.007 6200 87.8043 31000 89.6634 3300 91.0538 31000 91.4014 1400 92.2729 29000 92.2766 5700 92.7041 5500 93.0333 1900 93.0643 1700 93.0695 100000 93.2035 4100 95.0487 97000 96.1921 3800 96.3982 5600 96.9585 5700 97.0643 240000 97.1514 5600 98.273 1600 99.0438 3000 99.0803 4800 103.1063 3500 105.0695 31000 106.0419 2200 107.049 2000 107.0851 260000 107.3595 6600 109.0644 210000 111.0801 230000 113.0591 2500 113.0956 31000 115.7429 3200 117.0698 6000 119.0491 21000 119.0852 95000 121.0645 33000 121.1008 140000 123.08 250000 124.6857 1800 125.0958 140000 125.573 5300 127.0749 24000 127.1111 6700 129.0907 7000 131.0852 34000 133.1008 140000 133.7331 1800 135.0799 160000 135.1169 9800 137.0958 160000 137.1112 6800 137.4028 4200 138.0672 400000 139.0753 9100 139.1116 15000 141.0907 310000 143.0704 1700 143.1064 160000 145.0646 2000 145.101 61000 146.9596 3900 146.982 1700 147.0803 25000 147.1166 30000 147.8531 1800 149.0598 4300 149.0959 150000 149.1322 21000 149.3222 5600 151.0756 7900 151.1115 230000 153.0908 900000 153.1034 7200 153.1269 24000 153.778 5700 155.0698 3800 155.1068 4700 157.1015 4600 159.1167 150000 161.0954 16000 161.1322 83000 162.103 6700 163.0754 140000 163.1116 120000 163.1486 10000 164.0826 27000 164.6183 6300 165.0908 340000 165.1272 48000 167.1064 260000 167.6707 2000 169.1224 130000 171.1023 2100 171.1167 10000 173.0962 9200 173.1326 110000 174.9551 6100 175.1116 25000 175.1481 70000 177.0912 82000 177.1275 140000 177.1625 7800 179.107 14000 179.1429 7000 181.1221 44000 183.1373 21000 185.133 43000 187.1483 240000 187.3773 5500 189.0911 7000 189.1275 50000 189.164 26000 191.1087 6000 191.1432 390000 193.1226 16000 194.5661 3500 195.138 8700 197.1803 2100 199.1483 210000 199.9431 6700 200.1662 5600 203.143 43000 205.1221 48000 205.159 990000 205.1739 5800 207.1379 27000 209.1176 2000 211.1332 620000 211.1511 2400 213.1313 14000 213.1455 3000 213.1642 1000000 213.1854 2600 215.0913 3300 215.1444 5300 215.1799 130000 216.1508 4800 217.124 2000 217.1593 240000 217.1952 96000 219.1024 2800 219.1385 72000 221.1541 820000 221.1754 3100 223.1328 27000 225.1653 18000 227.1798 420000 231.1151 2300 231.1389 710000 231.1745 580000 232.2887 1600 233.1542 1100000 233.1896 7000 235.1333 35000 236.874 2600 238.8891 3500 239.1438 24000 241.1585 5500 243.1388 66000 243.1752 28000 243.2107 30000 245.1535 17000 245.1645 15000 245.1908 1700000 245.2177 3400 247.17 150000 249.1493 2000000 249.1768 2400 251.141 4300 251.1644 64000 253.1752 4800 253.1957 1200000 253.2223 10000 256.9008 1900 257.1263 2100 257.1545 1400000 257.1825 3000 259.1701 230000 261.1499 220000 261.1858 1100000 261.2092 5400 263.2014 210000 269.1907 10000 271.1425 11000 271.1704 860000 271.2065 960000 271.2305 7100 271.2353 12000 273.1505 3400 275.1421 2000 275.1651 1600000 275.1953 19000 277.1807 54000 279.1689 11000 279.1968 820000 287.1705 6900 287.201 240000 289.1808 4800000 289.2083 88000 293.176 180000 294.279 6500 297.1858 2100000 297.2195 9300 305.2128 21000 307.1914 3400000 310.6343 1700 315.1598 9400 315.1964 1800000 319.6165 5700 323.3676 6200 331.7064 5700 333.2071 1600000 349.4244 4300 351.1271 34000 351.2176 19000000 351.3081 36000 360.9555 4300 362.4068 3900 370.7282 6400 END IONS BEGIN IONS SPECTRUMID=549 NAME=19,20-DiHDPE (LMFA04000043) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14- ADDUCT=[M-H]- PEPMASS=361.2386 COLLISION_ENERGY=30eV RTINSECONDS=15.31 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=116 55.0188 660000 57.0346 15000000 58.006 1300000 59.0139 12000000 59.0502 1000000 65.0397 140000 67.0553 820000 69.0346 2400000 71.0138 2000000 71.0502 7900000 72.9932 79000 73.0295 1300000 83.0503 1300000 85.0295 7800000 85.0659 540000 86.0373 60000 87.0342 330000 87.0452 100000000 91.0221 190000 91.0553 430000 92.3078 50000 93.0709 1300000 95.0502 610000 97.0658 3100000 99.0452 130000 99.0815 370000 101.0608 5600000 105.0709 1200000 107.0866 3900000 109.0658 560000 111.0816 260000 113.0608 440000 115.076 76000 117.0709 1300000 119.0866 1500000 121.1023 3700000 123.0816 1400000 127.0764 490000 131.0865 340000 133.1023 3000000 135.0818 160000 135.118 2900000 137.0971 180000 141.092 110000 143.0867 160000 145.1022 340000 147.1179 2600000 149.0608 390000 149.097 290000 149.1336 2400000 151.1125 61000 153.0921 600000 155.1076 210000 157.0116 29000 159.1179 930000 161.1336 2100000 163.0765 2800000 163.1491 970000 167.1077 760000 173.1333 1100000 175.1134 53000 175.1491 10000000 177.092 760000 180.9661 73000 181.1234 310000 187.1492 2700000 189.1647 690000 191.1079 400000 193.1232 340000 195.1389 2300000 199.1492 44000 201.165 1800000 203.1076 550000 203.1805 680000 205.123 120000 207.139 660000 208.9611 1600000 213.1649 150000 215.1805 500000 217.1233 410000 219.139 670000 221.1547 550000 224.9386 960000 227.1805 2200000 229.196 43000000 231.1393 96000 233.1547 330000 241.1961 6900000 243.1751 480000 243.2114 61000 245.1543 300000 245.1907 110000 247.1703 930000 255.1755 1400000 257.1907 650000 259.1701 950000 259.2063 1800000 267.1754 53000 271.17 1000000 273.1857 56000000 275.2017 1300000 281.2273 9500000 283.1916 360000 285.1859 6100000 287.2017 1200000 297.2226 100000 299.2381 4100000 301.1814 80000 303.1966 5100000 315.2328 350000 317.2486 630000 325.2174 5600000 341.2111 87000 343.2279 9700000 359.2231 1300000 361.2386 32000000 END IONS BEGIN IONS SPECTRUMID=550 NAME=19(20)-EpDPE (LMFA04000038) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14- ADDUCT=[M-H]- PEPMASS=343.2278 COLLISION_ENERGY=30eV RTINSECONDS=17.98 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=100 55.0188 450000 57.0346 8300000 59.0139 18000000 59.0175 71000 65.0397 590000 67.0553 1200000 69.0346 880000 71.0139 1900000 71.0461 150000 71.0502 22000000 71.0542 50000 79.0553 67000 81.0346 170000 83.0503 1800000 85.0294 45000 85.0659 520000 87.0452 1100000 91.0553 790000 92.3083 47000 93.071 1400000 95.0503 500000 97.06 80000 97.0658 8100000 105.071 1700000 106.0422 20000 107.0501 71000 107.0866 4800000 109.0659 950000 111.0815 740000 113.0608 69000 115.0553 550000 117.0709 1400000 119.0866 2600000 121.0658 340000 121.1023 4000000 123.0815 4100000 125.097 340000 127.0764 80000 129.0709 41000 131.0864 550000 133.1023 6800000 135.0817 500000 135.118 3200000 137.097 650000 143.0866 500000 145.1022 1100000 147.0814 510000 147.1179 3000000 149.0601 47000 149.0971 980000 149.1334 810000 151.1126 180000 153.0918 450000 157.1018 150000 159.0814 34000 159.1179 2300000 161.0971 160000 161.1336 1800000 163.0763 910000 163.1127 65000 163.1492 120000 167.1075 110000 171.1178 280000 173.0968 280000 173.1335 2200000 174.9559 22000 175.1125 200000 175.1491 1200000 177.0916 150000 179.1079 32000 181.1231 230000 185.1334 380000 187.1492 3500000 189.1648 680000 195.1386 140000 199.1492 620000 201.1284 29000 201.1649 340000 203.1078 50000 207.1387 630000 211.1499 35000 213.1646 550000 215.1803 440000 227.1807 2100000 233.1545 57000 241.1962 4900000 243.2112 360000 245.1905 660000 247.1702 32000 253.1961 220000 255.1749 240000 269.1915 31000 271.1705 150000 271.2054 110000 281.2274 4200000 285.1858 910000 287.2015 670000 299.238 3500000 325.2173 1100000 343.2279 930000 END IONS BEGIN IONS SPECTRUMID=551 NAME=1a,1b-dihomo-PGF2alpha (LMFA03010157) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCCCC(=O)O FORMULA=C22H38O5 INCHI=InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19+,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=381.2648 COLLISION_ENERGY=30eV RTINSECONDS=14.05 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=138 50.2975 1300 50.4377 1500 50.8378 2400 50.884 1300 50.9812 2200 57.0332 19000 57.9795 1600 59.0125 38000 62.0629 1900 63.045 1600 64.5694 2300 66.7226 1500 67.1151 3000 69.0332 13000 71.0093 3500 71.0123 69000 71.5222 2100 73.8014 2800 81.0689 2800 81.4493 2600 83.0491 16000 84.3099 15000 85.028 2200 85.0645 59000 86.7278 2500 87.0075 2400 89.5587 2000 92.2736 7500 95.0489 3300 95.3162 31000 97.0646 21000 99.0802 10000 102.1099 2800 104.5548 3100 111.0803 36000 112.9084 3400 113.0595 5500 113.0959 53000 115.6211 2200 122.6872 3000 123.0798 5100 136.7998 2800 143.0704 2500 147.1164 5000 151.075 2200 153.0911 14000 155.4708 2600 163.148 7300 164.9261 8900 165.128 2900 166.6927 2600 167.1433 17000 168.8232 3700 169.1582 7300 174.9549 47000 175.1482 6900 176.9596 27000 183.1382 2600 185.1532 82000 191.1431 4100 193.1587 80000 197.1169 12000 199.133 100000 199.7232 2500 201.1268 2400 201.1643 49000 207.0866 1900 207.1383 39000 209.1541 130000 210.429 1800 211.1694 8300 212.1185 2300 212.3846 3800 219.1385 150000 219.1745 69000 221.1541 220000 221.1896 160000 221.2108 4500 221.6324 2800 225.1487 2600 229.1957 21000 231.1383 18000 235.1697 58000 237.1305 3300 237.1488 710000 237.1731 6500 237.1848 2300 245.1541 450000 245.2267 8000 247.17 58000 247.2061 38000 249.1487 72000 251.1138 2900 256.8694 2800 257.2274 43000 260.3636 1800 263.1367 4900 263.1649 600000 266.9073 6600 275.2375 180000 281.1755 86000 283.2135 3400 283.2419 140000 289.2168 84000 291.2324 220000 293.2483 43000 301.2171 280000 301.2535 180000 307.2287 8500 307.3467 3600 309.2434 110000 313.238 3400 317.2482 110000 319.2276 1900000 319.2584 63000 327.193 14000 327.2326 940000 327.2913 4100 332.7759 2800 335.2593 13000 337.1309 4600 337.155 51000 337.2381 8500000 337.3038 9000 337.3234 49000 343.2315 4300 345.2429 1200000 363.2069 5100 363.2538 1200000 363.3012 12000 381.1335 6800 381.1626 100000 381.1831 75000 381.2641 13000000 381.3455 70000 381.3658 97000 381.3936 23000 382.2634 3600 END IONS BEGIN IONS SPECTRUMID=552 NAME=2,3-dinor-15-epi-15-F2t-IsoP (LMFA03010253) SMILES=[C@H]1(/C=C/[C@H](O)CCCCC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CC(=O)O FORMULA=C18H30O5 INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15-,16+,17-/m1/s1 ADDUCT=[M-H]- PEPMASS=325.2022 COLLISION_ENERGY=30eV RTINSECONDS=7.37 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=150 50.5957 4400 56.3573 3800 56.5157 5000 57.0331 270000 58.4877 1300 58.5802 4900 59.0123 2500 59.2963 2700 60.8165 6200 62.352 3800 62.4108 4800 66.5921 5600 67.3623 5300 69.0331 240000 71.0123 230000 71.0488 20000 71.0574 5800 72.3486 5300 76.2874 5500 79.1838 1200 80.5802 4500 81.033 52000 81.4851 4400 81.8171 1200 83.0439 34000 83.0444 8800 83.0487 1600000 83.0538 12000 84.0203 37000 84.5397 5600 85.0283 6700 85.0643 6000 86.3013 2800 87.007 1800 87.0905 5500 88.0502 4400 89.2026 4100 91.0539 160000 92.2729 20000 92.9275 2500 93.0333 13000 95.0488 250000 96.9589 2500 97.0644 160000 97.4092 4600 98.9852 1300 99.0733 24000 99.0752 10000 99.08 1700000 99.0866 24000 99.0897 6300 102.4077 2500 104.9527 1900 106.0411 10000 107.0489 25000 107.0853 24000 108.0094 1400 108.0565 67000 108.9226 37000 109.0644 100000 111.0439 5300 111.0721 4100 111.0801 950000 111.0881 5900 112.5842 4000 113.0592 2300 113.0958 550000 115.0752 54000 116.927 15000 117.0693 24000 119.0765 11000 119.0852 1100000 119.0917 6000 119.1091 5700 121.0646 31000 124.3153 1600 125.096 37000 127.0387 2100 130.9429 6600 135.0804 34000 135.1159 4800 137.0746 36000 137.0958 9900000 137.1174 14000 137.1309 4700 139.1115 180000 145.0892 9000 145.101 1300000 145.1128 16000 145.951 1500 146.96 68000 147.1166 16000 147.9692 4200 153.0909 2800 153.127 33000 155.1428 6500 163.091 3100 163.1117 1100000 163.1241 5000 163.1481 40000 165.1273 740000 167.1432 48000 174.955 130000 175.9581 10000 177.1274 34000 177.7855 1500 179.1428 4400 180.1145 35000 181.1225 100000 181.1587 16000 182.954 8000 183.1381 1600000 183.1549 8700 183.1622 3300 186.931 1400 188.8566 4500 189.127 1600 189.164 9800 190.1356 13000 191.1432 170000 191.1796 86000 195.1383 200000 201.1639 210000 203.9784 5800 207.1746 100000 209.154 850000 209.1743 2700 209.1904 58000 210.9493 260000 219.1749 2000000 227.1804 33000 228.9599 50000 235.1704 14000 237.1358 12000 237.1856 5200000 238.2423 7000 245.1906 240000 246.1869 5200 251.339 6700 253.1787 9100 257.0617 1500 257.1377 1700 263.2018 59000 266.665 2800 276.1844 7400 310.4203 2700 314.3084 5000 321.6872 1900 325.2022 31000 342.396 4500 END IONS BEGIN IONS SPECTRUMID=553 NAME=2,3-Dinor-8-iso-PGF2alpha (LMFA03110010) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CC(=O)O FORMULA=C18H30O5 INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=325.2021 COLLISION_ENERGY=30eV RTINSECONDS=7.55 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=165 50.0568 5700 53.0543 3100 53.8416 7200 57.0331 390000 59.0124 2300 59.0972 2900 59.2961 17000 59.7408 6400 60.3756 1300 62.2513 3500 64.4063 2900 65.0382 17000 65.426 2700 69.0331 340000 69.3888 1300 70.8047 2700 70.8617 3000 71.0124 320000 71.0487 9000 73.136 8800 79.0534 1400 81.0331 93000 81.069 7600 82.4962 6100 83.0435 8200 83.0439 43000 83.0449 9500 83.0487 2300000 83.0538 22000 83.6684 3500 84.0202 45000 84.549 5500 85.0282 5600 85.0645 16000 87.1613 7500 89.2027 5100 91.0539 210000 92.2734 50000 93.033 14000 93.07 7800 94.3544 6200 95.0487 490000 95.0528 6700 96.885 2900 96.9585 9600 97.0643 240000 99.0741 21000 99.08 2300000 99.0866 16000 103.2078 3500 103.4288 6100 104.7537 2800 104.9279 8800 105.1776 8500 106.0407 10000 107.0487 42000 107.0851 32000 108.0565 68000 108.7628 2800 108.9224 43000 109.0645 170000 109.559 6700 111.0437 8400 111.0723 7800 111.0801 1400000 113.0592 5900 113.0957 880000 115.0682 3200 115.0751 99000 116.394 8500 116.9273 23000 117.0696 52000 117.4021 7400 119.049 1400 119.0764 19000 119.0852 1600000 120.0567 16000 121.0645 31000 121.1009 4100 124.0518 6300 125.0597 3800 125.096 47000 127.112 13000 133.0647 3600 134.0724 1700 135.08 43000 135.1162 14000 137.0611 4600 137.074 25000 137.0958 14000000 137.1176 26000 138.4019 6600 138.5979 8000 139.1114 200000 145.0891 19000 145.1009 2000000 145.1128 20000 146.9598 71000 147.0803 12000 147.1164 7300 148.0888 5200 151.1111 7100 152.4077 4000 153.0909 2200 153.1271 56000 153.5925 6600 155.1427 19000 156.2422 3200 158.5261 1400 161.0962 4600 161.5905 1600 163.0976 5900 163.1116 1500000 163.1481 140000 165.1273 1100000 166.0996 3100 167.1429 60000 174.9548 130000 175.9584 7200 176.96 2200 177.1269 49000 179.1431 7600 180.1142 49000 181.1224 150000 181.1585 3800 182.9533 6200 183.1209 17000 183.138 2400000 183.1547 42000 186.7206 7500 187.4647 6700 188.0848 8900 188.9235 2400 189.0758 2100 189.1645 31000 190.1357 6300 191.1432 220000 191.1795 140000 195.1381 290000 201.1637 290000 207.1749 130000 209.1376 9700 209.1539 1300000 209.1896 99000 209.5166 5700 210.9488 330000 216.3462 2900 217.1607 13000 219.1747 3000000 227.1799 54000 228.9603 37000 235.1709 6700 237.1358 17000 237.1855 7700000 237.2109 8900 242.5502 3800 244.3349 9300 245.1905 410000 250.088 6800 263.2014 160000 275.4561 6600 279.013 2100 305.6258 8200 325.2023 86000 337.285 1500 END IONS BEGIN IONS SPECTRUMID=554 NAME=20-epi-20-F4t-NeuroP (LMFA04010134) SMILES=C(CC/C=C\C/C=C\C/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18+,19-,20+,21-/m1/s1 ADDUCT=[M-H]- PEPMASS=377.2336 COLLISION_ENERGY=30eV RTINSECONDS=8.12 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=161 57.0345 16000 59.0111 3000 59.0139 72000 59.0169 2700 65.0396 2500 69.0346 19000 71.0139 71000 71.0502 41000 81.0346 9000 83.0462 2500 83.0503 140000 85.0661 8200 86.561 1400 91.0552 19000 93.0348 5900 93.071 12000 95.0506 12000 97.0658 27000 104.9538 7100 105.0708 11000 106.0425 6300 107.0502 2500 107.0869 18000 109.0659 46000 111.0816 22000 112.9854 2700 113.0972 3700 117.0712 3300 119.0503 6300 119.0866 10000 121.0299 1700 121.0657 8600 121.1022 8600 123.0816 66000 125.097 15000 127.0401 2100 131.0868 11000 133.0658 1600 133.1023 25000 134.0739 3300 135.0815 12000 135.1179 31000 137.0973 22000 138.0688 29000 139.0764 3600 141.0921 27000 143.0869 2100 143.1079 6200 145.1022 7500 146.9608 6500 147.081 5500 147.118 32000 149.0972 33000 149.1336 3500 150.9157 11000 151.1127 15000 153.092 7400 154.9472 11000 155.1081 1700 157.102 2900 159.082 2800 159.1177 9600 160.0894 9200 161.0967 11000 163.077 2600 163.1122 16000 165.1283 2000 167.1078 19000 169.1238 5000 171.1183 7300 172.9581 14000 173.097 2600 173.1329 2200 174.106 2000 174.9559 9600 175.1127 8600 175.1485 2600 176.9296 22000 177.0918 7900 177.1291 12000 178.9334 2800 178.9486 6900 179.1076 49000 181.1233 11000 185.1333 7600 186.1045 2100 187.1489 3600 189.0907 1800 189.1281 7900 189.1643 2800 191.1077 10000 193.1236 14000 194.9057 5100 194.9245 3000 194.9401 43000 195.139 1900 196.943 5000 197.8606 1700 199.1494 5600 200.881 3000 201.1289 2200 201.1647 3100 203.1076 2400 203.1438 1700 203.18 6200 212.9182 4100 212.9379 18000 213.1652 17000 215.1443 2100 215.18 8900 216.9239 2600 217.1591 11000 219.1391 2100 221.1555 2500 224.9386 3200 225.1658 5700 229.1599 6000 230.2462 1500 231.1388 2600 231.1753 30000 233.1562 2500 237.1504 2700 237.3201 1500 239.1807 25000 240.8727 3700 240.933 25000 241.1963 2400 243.1751 6400 243.2111 8800 244.9175 6100 245.1547 1800 247.1703 19000 253.1964 16000 257.1548 11000 257.1915 11000 259.1703 37000 262.9273 10000 269.1901 1800 269.2267 1600 271.2068 38000 273.1878 1800 275.1649 15000 277.1813 1900 279.2119 26000 283.1695 6900 285.1873 3000 287.1689 2400 287.2009 19000 289.2179 2500 297.1857 11000 297.2226 10000 301.1807 5600 305.2115 11000 312.8452 6000 315.1968 40000 323.2013 10000 333.2077 7600 341.2138 3100 359.1235 1600 371.9531 1600 377.2333 11000 END IONS BEGIN IONS SPECTRUMID=555 NAME=20-F4t-NeuroP (LMFA04010138) SMILES=C(CC/C=C\C/C=C\C/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19+,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=377.2334 COLLISION_ENERGY=30eV RTINSECONDS=11.19 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=287 50.2363 4200 51.0126 3300 51.4804 2200 51.8699 3700 52.0133 4900 53.8903 1400 54.0806 4900 54.4582 3300 56.9343 1300 57.0331 180000 57.9558 4100 59.0123 400000 59.8914 1500 60.9027 4000 62.5782 3900 63.7344 4600 63.7624 3200 65.0382 18000 65.1409 5400 66.2545 4400 67.0537 12000 68.4748 3000 69.033 170000 71.0063 5300 71.0123 1300000 71.0163 3000 71.0487 470000 72.2874 1400 73.028 19000 74.3165 3900 74.368 2600 77.9306 1900 79.0536 2000 81.0333 23000 81.9805 5800 82.7126 2500 83.044 4100 83.0487 690000 83.0532 10000 83.1777 5000 84.4669 2600 84.5364 5000 85.028 11000 85.0644 90000 87.0073 31000 87.0435 12000 87.4265 2700 91.0538 67000 92.2735 29000 93.0329 10000 93.0695 150000 94.3084 24000 95.0487 160000 96.9583 1600 97.0279 1700 97.0643 280000 99.0436 23000 99.0802 8800 104.9522 37000 105.0694 100000 105.3214 4300 106.0407 3600 106.6877 6100 107.0488 17000 107.0851 190000 108.43 5200 109.0644 380000 109.6308 5600 110.2236 4500 110.7577 6000 111.0441 7800 111.08 240000 112.1459 4500 112.9166 5900 112.9843 3400 113.0592 21000 113.0958 35000 114.161 4900 115.0537 10000 117.0696 19000 117.5365 5300 119.0489 23000 119.0852 200000 121.0644 77000 121.0937 3300 121.1008 110000 123.0718 3000 123.0801 520000 123.0882 5700 123.3571 2700 125.0957 160000 126.7887 5500 127.012 1700 127.0386 2200 127.0752 17000 127.8904 5100 129.0907 7300 129.7474 5500 131.0851 110000 133.1009 410000 134.0722 6100 134.2746 4400 135.0802 130000 135.1165 500000 137.0958 210000 137.1043 3100 137.2843 5700 138.0582 1700 138.0673 300000 139.0753 41000 139.1113 25000 141.0907 510000 143.0696 2100 143.0853 38000 143.1062 180000 145.101 120000 146.0725 24000 146.9599 10000 147.0803 33000 147.1165 340000 147.127 4200 148.0887 8200 149.0598 5600 149.0958 260000 149.1059 4500 149.1321 87000 149.9258 1900 151.1116 170000 153.0908 130000 153.1274 9300 155.1068 36000 157.1011 43000 159.08 6200 159.1166 160000 160.088 64000 160.5852 5300 161.0959 130000 161.1325 52000 162.0662 5900 163.075 89000 163.1115 200000 163.6779 4900 164.0832 40000 165.091 11000 165.1272 75000 167.1065 300000 168.7506 5500 169.1006 8900 169.1221 130000 169.3244 5100 171.1168 49000 173.096 15000 173.1324 43000 174.955 66000 175.1115 82000 175.148 59000 175.293 5300 177.0909 300000 177.1051 3300 177.1271 170000 178.948 27000 178.9765 23000 179.1067 840000 179.1215 10000 179.1422 8400 181.1224 190000 181.1359 3900 183.1159 7500 184.1234 3400 184.9198 3100 185.1327 140000 186.1037 14000 187.1114 4200 187.148 120000 188.1199 12000 189.091 64000 189.1274 96000 189.1638 52000 191.1067 290000 191.1433 44000 193.1225 220000 193.1612 2300 195.1379 82000 197.1328 21000 198.1417 3700 199.1482 68000 200.8801 2200 201.1278 34000 201.1638 85000 202.1354 11000 203.1066 83000 203.143 75000 203.1799 150000 205.1225 54000 205.1586 11000 207.1382 35000 209.1541 40000 211.1487 34000 213.164 350000 215.1438 25000 215.1797 47000 216.1517 13000 217.1592 160000 219.1387 33000 221.154 19000 225.164 190000 227.1439 14000 229.1593 35000 229.1963 9400 231.1387 32000 231.1749 990000 231.1933 2100 233.1535 60000 237.1485 230000 239.1442 7800 239.1802 1300000 240.3766 5200 240.8678 2400 240.927 2400 241.1956 90000 243.175 160000 243.2112 320000 245.1545 49000 247.1699 830000 247.1963 4500 251.1816 3600 253.1958 420000 255.1745 10000 257.1544 500000 257.1907 670000 259.1701 540000 259.2004 12000 259.2064 23000 259.7845 6000 261.1499 27000 261.2213 23000 269.1544 73000 269.1899 33000 269.227 29000 271.1758 35000 271.2066 1400000 271.2366 27000 273.1546 6100 273.1853 160000 275.1415 4900 275.165 1400000 275.1951 19000 277.181 87000 279.1857 2300 279.2116 1300000 283.1392 12000 283.1702 1100000 285.1857 220000 287.1656 250000 287.2013 1200000 287.2327 12000 289.2171 390000 295.2058 4100 297.1858 740000 297.222 1000000 301.1807 1200000 302.844 2700 303.1961 95000 305.1803 11000 305.2123 1100000 313.2168 210000 315.1964 3300000 315.2274 97000 319.1909 72000 323.1716 10000 323.2014 2100000 324.1796 6000 330.8423 2000 331.175 2100 331.2271 24000 333.1685 9600 333.207 1500000 338.5851 3300 341.1681 5500 341.2119 1700000 356.5928 6000 359.2228 1100000 377.1342 57000 377.2332 12000000 377.3101 14000 377.3329 24000 386.6868 5200 END IONS BEGIN IONS SPECTRUMID=556 NAME=(+/-)-20-HDoHE (LMFA04000033) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ ADDUCT=[M-H]- PEPMASS=343.2280 COLLISION_ENERGY=30eV RTINSECONDS=16.9 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=108 55.019 120000 57.0346 4100000 59.0139 18000000 65.0397 920000 67.0554 2300000 69.0346 1500000 71.0139 1400000 71.0462 150000 71.0503 21000000 71.0543 290000 79.0554 150000 81.071 250000 83.0503 1600000 85.066 480000 91.0554 1400000 92.3084 310000 93.071 3000000 95.0502 270000 97.0659 5700000 99.0818 55000 105.071 2900000 107.0867 10000000 107.094 120000 109.0659 650000 111.0815 360000 115.0554 940000 117.0711 2000000 119.0866 5700000 121.0658 150000 121.1023 8400000 123.0816 2100000 127.0763 92000 129.0711 140000 131.0866 1300000 133.092 210000 133.1023 19000000 133.1109 190000 135.0818 160000 135.1076 69000 135.118 8100000 137.0973 400000 141.0711 97000 143.0866 1500000 145.1023 2400000 147.0816 92000 147.118 5900000 149.0609 100000 149.0971 670000 149.1336 2900000 151.1129 72000 153.0921 600000 157.1023 470000 159.118 6100000 160.089 65000 161.1337 4100000 163.0764 1000000 163.1491 680000 167.1076 120000 171.118 780000 173.1336 5300000 174.956 46000 175.1124 120000 175.1493 3000000 177.0921 200000 177.1286 45000 179.1079 61000 181.1234 140000 185.1335 840000 187.1322 96000 187.1493 11000000 187.1625 87000 189.1651 1800000 191.1083 55000 193.123 140000 199.1493 1700000 201.1649 660000 203.1078 97000 203.1803 51000 205.1236 65000 207.1389 1500000 211.1489 84000 213.1649 1200000 215.1806 1000000 227.1808 7200000 231.1387 71000 233.1547 190000 239.1805 170000 241.1716 62000 241.1963 19000000 241.2155 150000 243.2115 290000 245.191 730000 247.1702 550000 253.1962 470000 259.1704 280000 267.1749 140000 269.1911 92000 271.1704 370000 271.206 200000 281.1958 340000 281.2274 20000000 281.2599 79000 285.1861 4600000 287.2016 1100000 297.2218 87000 299.2382 8100000 325.2177 4500000 343.2281 2800000 END IONS BEGIN IONS SPECTRUMID=557 NAME=4-epi-F3t-NeuroP (LMFA04010525) SMILES=C(CC[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\C/C=C\CCCCC)(=O)O FORMULA=C22H36O5 INCHI=InChI=1S/C22H36O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h6-7,9-10,12,14,17-21,23-25H,2-5,8,11,13,15-16H2,1H3,(H,26,27)/b7-6-,10-9-,14-12+/t17-,18+,19-,20+,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=379.2489 COLLISION_ENERGY=30eV RTINSECONDS=13.83 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=192 50.4264 3100 50.7366 2600 55.1724 1200 57.033 260000 59.0123 110000 59.0148 2600 61.9121 2100 62.2047 2600 62.2756 2900 62.9836 2700 65.0382 13000 65.7431 3800 67.0537 19000 68.8772 3400 69.033 290000 71.0088 4900 71.0122 750000 71.0163 7300 71.0486 370000 72.2393 1600 73.028 74000 80.0844 2600 81.0331 22000 82.2067 1500 83.0124 13000 83.0487 200000 85.028 62000 85.0643 20000 87.0072 53000 88.2702 3400 91.0537 20000 91.3649 3400 92.2743 8100 93.033 14000 94.8121 15000 95.0486 220000 96.9585 2100 97.028 21000 97.0643 110000 97.0698 3000 99.0436 47000 99.08 85000 101.0092 24000 101.0228 6500000 107.0489 14000 108.0565 13000 109.0644 120000 110.0358 4700 111.0438 8800 111.0801 22000 112.9837 2500 113.0379 3300 113.0592 72000 113.0956 220000 115.0385 320000 116.9263 5100 119.0487 2000 121.0644 77000 123.0438 24000 123.08 400000 125.0957 33000 127.0385 94000 127.1113 91000 129.0695 4000 131.0851 89000 133.0646 2400 134.0722 8200 135.08 46000 135.1164 190000 137.0592 4200 137.132 98000 138.1352 3200 139.0384 18000 139.0752 10000 139.1113 88000 140.0927 1900 141.0546 11000 141.0906 36000 141.1271 12000 143.07 2000 143.0853 4800 145.0641 6200 145.1008 3800 146.0724 7400 146.9597 180000 147.0802 60000 148.0876 100000 149.0958 440000 149.1315 18000 151.0734 2400 151.1106 2900 153.0908 2600 153.1272 110000 158.9769 22000 161.0958 24000 163.1112 24000 163.1472 12000 164.9267 2000 165.0908 7800 165.1267 51000 166.0607 4000 166.0988 9200 167.0695 2900 167.1066 39000 167.1426 11000 173.0959 12000 174.9231 3300 174.9548 3900000 174.9868 7600 175.0753 6100 175.1117 2400 177.1635 8600 181.1215 6600 181.4734 2900 182.402 2800 185.0802 28000 187.1129 3300 189.1635 63000 191.0695 3100 191.1419 9600 191.1792 110000 192.0777 16000 193.1587 160000 197.0804 3700 203.1797 23000 205.1588 8900 207.1746 30000 215.1441 2100 215.1793 110000 217.1951 110000 218.1661 14000 219.1534 6700 219.1746 1200000 227.179 26000 229.1954 2500 231.175 12000 232.1842 3500 233.1903 270000 233.5187 3700 241.1961 120000 242.9427 160000 243.1752 9300 243.2108 180000 245.1523 4700 245.1644 4000 245.1905 1000000 245.2267 220000 251.2023 1900 255.2114 250000 259.18 3400 259.2062 450000 261.2227 11000 271.2065 40000 271.241 6100 273.222 2900000 278.6474 4300 281.227 590000 282.8788 24000 287.2013 2900 289.1833 4200 289.2169 920000 289.2498 9600 291.2325 68000 291.305 2000 297.2217 39000 299.2017 180000 299.2371 2200000 305.2122 14000 307.2279 230000 310.8723 54000 311.1692 18000 312.2533 2400 313.5143 2000 315.1976 6800 315.2327 66000 317.2121 630000 317.2474 67000 325.2165 300000 333.1542 4100 333.2442 2500 335.1802 19000 335.2224 2000000 343.1856 8000 343.2272 600000 360.6973 3400 361.1715 5000 361.1925 4000 361.2382 1300000 361.2731 4900 379.1477 28000 379.2485 9800000 379.3501 13000 END IONS BEGIN IONS SPECTRUMID=558 NAME=4-F3t-NeuroP (LMFA04010523) SMILES=C(CC[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\C/C=C\CCCCC)(=O)O FORMULA=C22H36O5 INCHI=InChI=1S/C22H36O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h6-7,9-10,12,14,17-21,23-25H,2-5,8,11,13,15-16H2,1H3,(H,26,27)/b7-6-,10-9-,14-12+/t17-,18-,19+,20-,21+/m1/s1 ADDUCT=[M-H]- PEPMASS=379.2488 COLLISION_ENERGY=30eV RTINSECONDS=13.81 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=207 50.055 2500 50.3412 1900 52.0222 1700 52.7128 2400 53.7985 1600 53.9851 1900 55.3279 1900 57.033 230000 57.186 2700 59.0123 100000 59.6692 2200 61.9868 8400 65.0381 15000 65.2189 2000 66.2259 2600 66.327 3000 66.3688 2400 67.0538 20000 68.3309 3000 69.033 270000 69.0364 3900 70.1132 1600 70.8861 2900 71.0122 580000 71.0181 2800 71.0486 350000 73.0279 69000 76.6104 2200 77.3245 1800 79.9557 1600 81.033 15000 82.7409 3300 83.0123 9400 83.0486 160000 85.028 53000 85.0644 29000 87.0073 57000 87.0431 3400 91.0538 26000 92.2731 6300 93.0331 9500 93.2678 1600 94.8123 3400 95.0486 200000 95.4373 3000 95.8864 3100 96.3885 3000 96.9581 1800 97.0279 19000 97.0643 120000 99.0072 4500 99.0435 51000 99.0799 60000 101.0091 17000 101.0228 5800000 106.041 1600 107.0487 7500 107.9945 2900 108.0563 11000 109.0643 110000 111.0434 6300 111.0801 15000 113.0216 1500 113.0592 72000 113.0956 170000 114.3071 1900 115.0385 280000 116.9267 9100 119.0489 4000 121.0643 71000 123.0437 21000 123.08 350000 123.0885 3200 125.0595 7300 125.0956 29000 127.0385 84000 127.1111 78000 130.9433 2500 130.9645 3400 131.085 82000 133.0644 4200 134.0721 8300 135.08 40000 135.1163 160000 137.059 9900 137.0947 2400 137.1319 73000 139.0381 8900 139.0751 7500 139.1113 79000 139.7195 2600 141.0543 17000 141.0906 24000 143.0698 2000 143.0855 6300 145.1011 7900 146.9598 170000 147.0801 59000 148.0878 42000 149.0957 390000 149.132 6000 151.1126 3100 152.6555 3700 153.091 6700 153.1272 80000 158.2407 3100 158.977 23000 159.5233 2600 160.0882 1900 161.0956 20000 163.1109 12000 163.1483 12000 165.0898 3300 165.127 45000 166.0609 1800 166.0991 9700 166.7694 2200 167.0711 3200 167.1064 35000 167.1423 8600 170.196 2200 173.0957 5700 174.9233 2900 174.9548 3900000 174.9666 26000 175.024 3500 177.1634 19000 181.1218 9200 185.0805 36000 187.1109 2600 188.1202 5500 189.1637 57000 191.1791 79000 192.0783 14000 193.0861 2400 193.159 130000 196.8686 6300 197.5948 2200 203.1792 28000 205.1574 7700 207.1745 28000 210.0897 2200 215.1793 100000 217.1953 100000 218.167 11000 219.1424 3400 219.1745 980000 219.206 3200 221.1186 3700 227.1796 19000 230.3996 2500 231.1749 23000 231.213 3500 233.1904 250000 241.195 120000 242.9429 170000 243.1744 13000 243.2112 140000 244.1819 7900 245.1649 4700 245.1904 820000 245.2265 160000 255.2115 200000 257.6297 1800 259.2061 390000 261.2223 9400 271.2063 34000 271.2435 2700 272.5916 1800 273.222 2500000 281.1964 4700 281.2269 490000 282.8772 32000 287.2019 5500 289.1836 3600 289.2169 660000 289.2497 3300 291.2323 47000 297.2221 31000 299.2024 110000 299.2372 1700000 303.5788 2100 305.2106 7700 307.2278 150000 310.8719 58000 311.1671 15000 315.1982 3800 315.2323 33000 317.2121 520000 317.2475 59000 325.2167 230000 333.1554 16000 333.2398 2600 335.1802 11000 335.2224 1600000 335.2638 5000 343.2273 460000 348.2416 3200 352.64 2200 361.1926 13000 361.2382 1100000 361.2726 4800 371.1314 3700 374.4918 3500 379.1166 3400 379.2485 6600000 379.3009 2700 END IONS BEGIN IONS SPECTRUMID=925 NAME=(+/-)-11-HDoHE (LMFA04000028) SMILES=OC(=O)CC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CC FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.86 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=65 66.8 6000 92.9 1333.3333 93.2 2000 94.7 5333.3333 95.0286 6666.6667 118.85 6000 121.0564 190460 133.1742 1333.3333 133.4 2000 134.6 4000 135.0833 3333.3333 135.3 2000 147.1 2666.6667 149.0209 116490 165.0944 63333 166.2 1333.3333 177.0174 12261 178.4 1333.3333 189.3 2231.8841 192.95 14667 194.0957 61333 208.9 898.5507 213.1 1333.3333 221.1 1333.3333 225.3 898.5507 227 3797.1014 227.4 4666.6667 244.8 1565.2174 247.1 1565.2174 249.1 1565.2174 256.3 1333.3333 257 1333.3333 257.3 1333.3333 262.8 1565.2174 264 2000 266.8 1333.3333 267.1 695.6522 272.8 666.6667 273.1 2666.6667 274.9 1420.2899 275.1609 1391.3043 276.6 2898.5507 278.7 2000 280.8 8927.5362 281.3 10232 281.5 2231.8841 283.2 3420.2899 287.2 2231.8841 292.7361 3391.3043 293.1 2463.7681 293.3 1130.4348 295.1 3130.4348 298.4 1101.4493 299.0647 9188.4058 299.3778 8000 302.4 2463.7681 303.063 18783 315.3 4956.5217 322.3516 927.5362 322.8 17565 323.1 1420.2899 325.1346 11565 328 2260.8696 342.4 18058 342.7009 40696 END IONS BEGIN IONS SPECTRUMID=560 NAME=4-oxo DHA (LMFA02000484) SMILES=C(CCC(=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H30O3 INCHI=InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ ADDUCT=[M-H]- PEPMASS=341.2122 COLLISION_ENERGY=30eV RTINSECONDS=18.57 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=114 55.0189 1100000 57.0346 4100000 59.0139 350000 65.0397 2500000 67.019 100000 67.0554 2700000 69.0346 45000000 71.0138 49000 71.0461 100000 71.0502 26000000 79.0553 52000 80.027 34000 81.0346 1900000 83.0503 4100000 85.066 44000 91.0553 500000 92.308 190000 93.0346 1200000 93.071 9400000 93.0769 89000 95.0503 5400000 95.0865 280000 97.0295 4200000 97.0659 14000000 99.0088 3400000 105.071 1100000 106.0425 200000 107.0503 1700000 107.0866 15000000 109.0659 8100000 111.0816 230000 115.0317 330000 115.0401 33000000 115.0485 120000 117.0709 590000 119.0502 52000 119.0866 1600000 120.0579 84000 121.0659 2000000 121.0932 250000 121.1023 18000000 121.1113 200000 123.0726 140000 123.0816 10000000 127.04 1400000 131.0866 470000 132.0581 130000 133.0659 450000 133.1023 5900000 134.0736 1300000 135.0452 87000 135.0817 3900000 135.1074 110000 135.118 15000000 135.1285 230000 137.061 38000 137.0972 3100000 139.0401 670000 141.0557 970000 145.0659 330000 145.1023 610000 147.0816 2800000 147.118 5300000 149.085 200000 149.0972 13000000 149.1064 42000 149.1336 3000000 151.1129 140000 153.0556 150000 156.0944 140000 159.1178 580000 160.0892 660000 161.0971 1100000 161.1336 6500000 162.105 150000 163.1127 2000000 163.1493 180000 165.0555 290000 167.0712 130000 171.1179 860000 173.0971 300000 173.1335 5500000 175.1127 1100000 175.1492 3100000 177.1284 460000 180.0789 34000 185.0969 85000 187.1132 350000 187.1493 6900000 188.1206 670000 189.1285 1600000 189.1649 4000000 193.0872 57000 199.1129 82000 201.1282 150000 201.1649 2100000 203.1442 210000 213.13 69000 213.1649 7400000 215.1458 110000 215.1805 8100000 217.1596 69000 225.1647 870000 227.1805 380000 229.1962 140000 241.1962 5000000 243.1754 92000 255.2118 120000 269.1908 740000 279.2115 2200000 295.2061 420000 297.2223 8200000 323.2021 1000000 341.2123 740000 END IONS BEGIN IONS SPECTRUMID=561 NAME=(+/-)4-F4t-NeuroP (LMFA04010524) SMILES=C(CCC(O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17?,18-,19+,20-,21+/m1/s1 ADDUCT=[M-H]- PEPMASS=377.2336 COLLISION_ENERGY=30eV RTINSECONDS=10.4 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=172 57.0346 9700000 59.0139 6100000 65.0397 630000 67.0554 2600000 69.0346 14000000 71.0098 480000 71.0139 51000000 71.0179 270000 71.0503 25000000 73.0296 4100000 81.0347 1500000 83.014 680000 83.0503 12000000 85.0296 3200000 85.066 650000 91.0554 1700000 92.3079 220000 93.0346 830000 93.0711 380000 94.3098 650000 95.0503 10000000 97.0295 1100000 97.0659 5200000 99.0089 770000 99.0453 640000 101.0108 1300000 101.0245 430000000 101.0379 810000 104.9539 620000 105.0709 730000 106.0425 520000 107.0504 1200000 107.0867 1600000 108.0582 960000 109.0659 7800000 111.0816 2100000 112.9857 130000 115.0402 26000000 117.0712 240000 119.0503 1300000 119.0867 550000 121.0659 4400000 121.1023 5900000 123.0452 1400000 123.0816 30000000 125.0608 380000 125.0972 3300000 127.0402 7400000 129.0708 190000 131.0866 5200000 133.066 1400000 133.1024 7600000 134.0738 1000000 135.0819 5700000 135.1075 800000 135.118 91000000 135.128 1400000 137.0972 5300000 139.04 1300000 141.0558 660000 141.0921 1700000 143.0867 500000 145.0661 250000 145.1024 2300000 146.0739 400000 147.0816 5300000 147.118 1600000 148.0894 4300000 149.0609 320000 149.0973 24000000 149.1336 12000000 151.1129 5500000 159.0815 570000 159.118 400000 160.0892 390000 161.0972 3700000 161.1335 840000 163.1129 5600000 163.1492 3000000 165.092 660000 165.1284 630000 166.0999 770000 167.0714 690000 167.1077 1500000 169.0871 800000 171.1179 890000 172.9578 450000 173.0971 1800000 173.1336 470000 174.1048 250000 174.9561 520000 175.113 1000000 175.1493 720000 177.1284 500000 178.949 390000 181.1233 470000 185.0817 2900000 187.0974 360000 187.1492 5000000 188.1207 1300000 189.1285 1900000 189.165 7700000 191.1443 8400000 192.0791 1400000 194.9054 710000 194.9399 630000 195.1025 330000 197.0818 420000 199.1492 770000 201.1285 370000 201.1649 1700000 202.1364 350000 203.1439 790000 203.1807 290000 205.1597 2100000 210.0897 190000 212.9162 630000 213.1651 8100000 215.1445 420000 215.1805 8800000 216.1518 670000 217.1599 63000000 217.1815 1100000 224.9385 240000 225.1649 1600000 228.1518 760000 229.1596 950000 231.1755 20000000 233.1909 300000 239.1807 9300000 240.9326 2800000 241.1599 870000 241.1964 10000000 242.1676 270000 243.1752 52000000 243.2116 24000000 244.9165 1300000 253.1962 17000000 255.1756 190000 256.1834 300000 257.1912 28000000 259.2063 1200000 262.9273 3200000 269.1909 3200000 269.2267 950000 271.2066 170000000 279.1805 590000 279.2118 36000000 285.1861 310000 287.2017 41000000 287.2338 600000 289.2174 3500000 295.2069 1900000 297.1867 11000000 297.2221 110000000 303.197 460000 305.213 16000000 313.1828 240000 313.2178 3200000 315.1971 34000000 315.2324 3500000 323.2019 16000000 333.1659 910000 333.2075 95000000 333.2486 570000 341.2124 30000000 341.2453 180000 359.1774 910000 359.2232 65000000 377.1348 1800000 377.2336 490000000 378.2369 900000 END IONS BEGIN IONS SPECTRUMID=562 NAME=5-epe-F3t-IsoP (LMFA03110361) SMILES=CC/C=C\C/C=C\C[C@@H]1[C@H](/C=C/[C@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b4-3-,7-6-,13-12+/t15-,16-,17+,18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2179 COLLISION_ENERGY=30eV RTINSECONDS=8.97 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=142 50.165 1100 50.7258 1500 53.4688 1200 54.2995 1100 55.2688 1400 55.8572 1100 55.8968 1300 56.3363 1000 57.0331 60000 57.5971 1300 58.2993 1200 59.0093 2700 59.0123 300000 59.2101 2200 61.5815 1300 61.9871 1700 62.1057 1200 63.5239 1100 63.8963 1200 64.3875 1500 69.033 53000 69.0408 1400 70.2276 1300 71.0123 220000 71.0486 12000 74.2516 2600 83.0488 22000 85.0279 1600 85.0645 12000 85.4513 1400 87.0073 5700 87.0437 1600 88.673 1300 91.054 5100 91.5078 1200 92.274 7700 92.6055 1300 94.0369 1400 94.3328 1400 95.0488 12000 95.0847 1300 95.1481 1300 96.9587 31000 97.0275 1400 97.0643 18000 97.2825 1400 99.0434 5900 106.0413 1900 108.0564 1700 109.0643 34000 111.0438 5500 111.0799 2700 113.0231 12000 113.0595 9000 114.9322 1500 115.0386 1500000 115.0451 2900 119.7111 1300 121.0645 7000 125.0009 1400 129.0543 120000 129.5332 1400 133.1017 1400 134.0725 6700 135.08 3800 137.0958 8500 141.0542 34000 143.9516 1400 144.7226 2800 145.1007 11000 146.9598 8500 146.9816 1700 149.0956 7000 149.1322 1500 151.1115 5700 153.0546 7600 153.127 3200 155.0702 1600 156.3333 1300 159.7695 1400 161.0959 8500 161.1318 5200 163.1116 19000 163.1478 1900 165.1275 3000 167.6482 1400 173.1323 50000 174.9545 15000 175.1117 3600 175.1479 24000 181.086 8600 189.1637 5900 191.143 140000 191.4556 1400 193.0856 1700 199.097 8900 199.1481 82000 201.1643 16000 203.1428 8000 207.103 1800 214.9862 8500 215.0915 8400 215.1799 29000 217.1591 200000 217.1947 21000 225.1657 1500 227.1802 47000 236.8736 6100 238.8896 10000 243.1748 20000 245.1521 1900 245.1651 1500 245.1906 330000 253.1956 130000 256.9026 1400 259.1711 1500 261.1856 160000 262.6106 3200 269.1883 1700 271.1709 53000 271.2065 270000 271.2361 1400 279.1959 15000 287.1679 1600 287.2006 11000 289.1808 280000 289.2135 6500 289.6686 1400 297.1858 110000 307.1913 310000 307.2264 5000 307.6926 1500 313.1768 1700 313.3321 5000 315.1966 180000 333.2069 330000 333.247 4900 340.5042 1600 345.9189 3200 351.0741 1400 351.2176 880000 363.8767 1400 END IONS BEGIN IONS SPECTRUMID=563 NAME=5-F2c-IsoP (LMFA03110035) SMILES=C(CCC[C@H](O)/C=C/[C@H]1[C@@H](O)C[C@@H](O)[C@H]1C/C=C\CCCCC)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16-,17+,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=30eV RTINSECONDS=12.88 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=159 50.1643 2800 52.2494 3300 52.6576 5200 57.0331 110000 58.1532 1500 59.009 17000 59.0122 1600000 60.8986 3400 64.1856 4700 64.9171 5100 67.1346 2800 68.8247 1600 69.033 240000 71.0082 7900 71.0122 900000 71.0163 2400 71.0487 70000 71.5532 1800 76.8596 4300 80.2594 4600 81.9545 4000 83.0487 72000 83.1655 5100 85.0281 23000 85.0643 53000 87.0073 6200 87.0439 5600 88.3084 24000 90.9027 4700 91.054 1900 92.2738 7400 93.0694 5000 95.0487 22000 96.5717 1600 97.0071 1800 97.0642 26000 99.0432 2300 99.0804 6400 99.3902 4000 99.6072 6100 102.9833 3200 103.9715 4600 104.5536 5100 106.0409 2200 106.2327 3700 107.0486 6000 108.0566 120000 109.0644 110000 111.08 4100 113.0228 69000 113.0597 2500 113.0954 7700 115.0071 2400 115.022 64000 115.0385 13000000 115.0554 22000 116.9268 2500 119.7432 5000 121.0644 39000 124.6398 6000 125.0961 7800 127.1112 26000 129.0541 360000 134.0721 6000 137.0953 13000 139.1116 4700 141.0545 140000 141.0635 2000 147.0801 4900 148.0888 4100 148.9483 71000 151.1113 5500 151.2059 1700 153.0544 31000 153.127 160000 154.8971 3200 155.0699 10000 155.1071 7300 155.1428 55000 157.6695 4100 158.9776 3400 161.0959 130000 162.1039 120000 163.1112 17000 163.1477 7500 167.1431 100000 174.9559 2300 175.1112 2600 175.1483 160000 176.1198 2000 176.5174 4200 177.1283 2200 177.1636 82000 179.1429 72000 179.418 2900 189.1664 3300 191.1427 18000 191.1792 14000 193.1588 660000 201.164 680000 203.1433 1800 203.1793 95000 205.1589 89000 206.0943 20000 214.7271 3000 217.1591 16000 217.1952 230000 218.1663 12000 219.1747 2500000 224.105 3300 227.1802 63000 229.1953 240000 231.1747 33000 237.1833 2700 245.1904 110000 245.2266 12000 247.18 25000 247.2063 1700000 247.2326 10000 255.2115 1400000 255.2327 2300 257.1913 2500 261.1857 99000 263.173 16000 263.2013 810000 265.2168 87000 269.8838 3100 271.2067 26000 273.187 370000 273.222 2900000 279.1964 20000 281.213 160000 289.1851 25000 289.2171 290000 291.1628 16000 291.1964 3100000 291.2251 33000 293.2125 2300 295.1379 2200 299.1662 21000 299.2013 1600000 299.2367 10000 301.6534 2000 307.2266 9400 307.6613 6000 309.1111 4500 309.2069 6200000 317.2118 3300000 333.2087 3000 335.181 29000 335.2226 3700000 353.0905 5400 353.1167 9100 353.1431 63000 353.1612 12000 353.233 14000000 353.3058 25000 353.3235 54000 378.3951 4600 END IONS BEGIN IONS SPECTRUMID=564 NAME=5-F2t-IsoP (LMFA03110039) SMILES=C(CCC[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CCCCC)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16+,17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=30eV RTINSECONDS=10.78 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=185 50.5191 1400 52.549 5500 53.9125 2600 54.1867 6700 55.6054 1600 56.2637 4700 57.0331 320000 57.8415 3200 59.0122 3500000 59.0154 13000 59.6341 5100 60.7083 5000 63.2944 2700 63.717 6700 66.5739 3100 67.0538 4900 67.4106 1700 67.8195 3400 69.033 380000 71.0082 28000 71.0123 2300000 71.0165 37000 71.0487 130000 72.4276 4500 72.6945 1600 74.6154 5800 78.008 6000 78.1162 2900 81.0331 6100 83.0487 170000 83.8051 5500 85.0282 11000 85.0644 140000 87.0438 31000 88.3081 12000 90.4586 5500 91.0539 7100 92.2745 24000 93.3982 6400 95.0489 44000 97.0643 29000 98.0363 1900 99.0798 8400 101.0595 5300 101.2072 6700 103.9203 6300 106.0407 2100 107.0486 17000 107.216 5200 108.0565 150000 108.6661 5800 109.0643 190000 111.0435 34000 113.0229 120000 113.0593 6300 113.096 11000 115.0221 14000 115.0227 66000 115.0385 18000000 115.053 43000 115.0549 25000 116.5837 3100 116.927 9100 117.3941 1700 118.324 6100 120.3319 1700 121.0644 45000 123.08 4200 125.0596 3100 126.6545 5700 127.1111 18000 129.0542 690000 130.4914 3900 133.7539 3300 134.0721 28000 135.4395 7000 137.0955 14000 139.1111 13000 141.0542 240000 143.0849 4000 147.0793 12000 148.9487 45000 151.0751 23000 151.1114 13000 152.083 16000 153.0543 29000 153.0911 13000 153.1272 280000 153.5361 6600 155.0697 14000 155.106 7600 155.1428 110000 156.4037 3400 158.9771 7800 161.0958 190000 162.1039 140000 163.1117 31000 163.1476 29000 165.0914 11000 167.1427 68000 173.1325 11000 175.1115 4600 175.148 300000 176.1196 7200 177.1638 130000 179.1429 170000 182.5749 6500 183.1012 11000 183.7826 7000 187.1489 6900 190.1354 9600 191.1433 17000 191.1793 49000 193.1407 2700 193.1588 1000000 194.5691 3700 199.1113 1800 201.164 1100000 203.1424 2400 203.1795 130000 205.0865 4100 205.1589 220000 206.0943 65000 206.7102 7900 207.1754 16000 215.1756 7900 217.1584 31000 217.1953 320000 218.1677 17000 219.1746 3000000 219.209 49000 227.1798 110000 229.1955 390000 231.1754 42000 236.1306 3800 238.8796 3200 239.2137 3800 241.1632 3800 243.1749 4500 245.1906 330000 245.2273 43000 247.1797 17000 247.2062 2700000 247.2259 7200 247.2328 15000 255.2114 1600000 257.1905 21000 261.1854 190000 263.1724 18000 263.2014 2200000 263.2302 30000 264.4474 6100 265.2168 160000 269.192 2600 271.2062 65000 273.1598 9200 273.1865 670000 273.2222 3500000 273.2657 5600 275.2017 44000 279.1958 28000 281.2124 130000 289.1838 30000 289.2167 450000 291.1618 4600 291.1964 4300000 291.2251 31000 298.8414 6200 299.1663 26000 299.2013 2100000 299.2362 24000 308.0063 3900 309.1696 7100 309.2069 5300000 309.244 8400 315.1926 3200 317.2118 3300000 319.5622 6300 333.6883 4000 335.1809 16000 335.2226 6700000 353.1428 45000 353.2331 13000000 353.3239 24000 373.0892 6700 END IONS BEGIN IONS SPECTRUMID=624 NAME=TXB3 (LMFA03030006) SMILES=C([C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)C/C=C\CC)/C=C\CCCC(=O)O FORMULA=C20H32O6 INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 ADDUCT=[M-H]- PEPMASS=367.2125 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=49 57.0345 16281.40625 59.0137 81066.445312 66.7526 6868.106445 69.0345 141405.0625 69.6447 7006.990234 71.014 7660.037598 79.8212 6770.561523 83.0502 16716.792969 93.0344 13512.818359 95.0502 33292.261719 97.0658 22638.769531 107.0866 13542.836914 109.066 18244.023438 113.0606 8362.527344 121.0659 14459.743164 123.0815 38861.214844 125.0606 27676.210938 125.0971 358418.5 133.1018 8664.34375 138.7789 7045.156738 141.092 108440 147.1179 11402.533203 149.0972 20762.599609 151.0765 93070.101562 151.1128 182606.671875 153.099 8234.759766 157.3155 7693.368164 159.0813 33008.808594 163.113 25052.654297 167.1075 42792.96875 169.087 4130772 171.1028 8377.097656 173.4751 47469.695312 177.0921 213270.3125 189.1281 14304.210938 191.1077 63929.210938 195.1026 1890442.25 202.2656 8324.109375 219.1029 19296.134766 235.1336 12532.169922 236.106 13381.878906 243.1748 13418.541016 261.1871 10302.910156 287.1655 78878.367188 305.1765 37557.417969 313.1814 21778.15625 323.1867 17200.910156 347.0238 8556.108398 367.2124 20269.558594 END IONS BEGIN IONS SPECTRUMID=565 NAME=5-F3t-IsoP (LMFA03110352) SMILES=CC/C=C\C/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b4-3-,7-6-,13-12+/t15-,16+,17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2180 COLLISION_ENERGY=30eV RTINSECONDS=8.76 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=167 52.477 1300 53.9455 1100 54.5899 2200 57.0331 79000 57.7818 1300 58.1438 1200 58.443 1200 58.7396 1200 59.0089 5800 59.0123 530000 61.978 1800 61.9871 1300 62.0327 1200 63.9736 1300 64.7846 1300 64.8101 1300 66.0489 2400 66.1538 1200 69.0331 84000 71.0123 350000 71.0163 4400 71.0488 31000 71.5376 2500 72.8328 1300 73.2697 1500 73.7034 1200 74.2189 1300 77.1957 1300 79.0537 1500 80.5472 2400 80.8151 1500 83.0488 45000 85.0282 6200 85.0645 21000 87.0074 13000 87.0439 4800 87.213 1300 91.0539 22000 93.0335 3600 93.0695 5400 95.0488 26000 95.1852 1300 96.9587 9300 97.0644 30000 99.0438 10000 101.5362 1400 104.4775 2400 106.0412 5900 107.0854 4100 108.0566 4200 109.0278 1300 109.0644 68000 111.0436 9700 111.0802 11000 111.8065 2700 113.023 33000 113.0594 13000 115.022 2200 115.0386 2500000 115.0553 2500 115.7594 1300 115.9192 1500 116.9273 3900 117.8865 1500 120.0148 1500 121.0646 9300 122.28 1300 123.0801 7000 124.03 1500 125.0956 1600 129.045 2900 129.0543 200000 133.0647 1800 134.0724 25000 135.0802 5800 137.0958 27000 140.2898 1300 141.0545 72000 145.101 14000 146.9601 11000 149.0959 25000 151.1119 10000 152.5912 1300 153.0546 11000 153.127 7800 155.0697 4000 157.1006 1700 161.096 21000 161.1322 5600 162.1039 4700 163.1118 43000 163.1481 18000 165.1272 6000 172.4619 1500 173.1324 100000 174.9551 12000 175.1118 4400 175.1482 45000 176.1194 1900 177.1275 14000 181.0861 24000 182.8287 1500 187.1116 1700 188.1194 5200 189.1637 14000 190.6671 3400 191.1432 240000 192.6646 1500 193.0864 7300 197.952 1400 199.0969 23000 199.1484 190000 201.1643 29000 203.1428 21000 205.16 1700 207.1011 4300 214.924 1600 214.9861 7600 215.0917 19000 215.1798 36000 216.1509 1700 217.1591 330000 217.1946 32000 219.1023 1800 223.0956 3400 225.1127 1800 225.1643 7100 227.1797 87000 229.16 3300 236.8731 3400 238.8893 4200 239.2914 1500 243.1747 33000 243.2116 4000 245.1652 5200 245.1907 550000 245.2107 3800 245.2167 4500 253.1959 230000 256.9001 5700 258.8764 3100 259.1701 9100 261.1858 220000 263.1995 3300 268.8341 1300 269.1924 2400 270.7177 1400 271.171 80000 271.2067 420000 271.2365 5700 277.1813 3900 279.196 18000 279.2233 1800 287.2014 30000 289.1808 420000 289.2124 8700 297.1857 160000 307.1913 440000 307.2268 3300 308.7298 1500 315.1963 250000 319.4594 1300 333.2071 510000 336.3394 1400 351.182 2600 351.2176 1100000 358.9415 1400 END IONS BEGIN IONS SPECTRUMID=566 NAME=(+/-)-7-HDoHE (LMFA04000025) SMILES=C(CC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2281 COLLISION_ENERGY=30eV RTINSECONDS=17.5 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=87 57.0346 4400000 59.0139 22000000 65.0397 390000 67.0554 2000000 69.0346 2600000 71.0139 680000 71.0503 800000 81.0345 37000 83.0503 1600000 85.0296 140000 85.0659 120000 91.0555 340000 92.3073 70000 93.071 4900000 95.0504 830000 95.0868 110000 97.066 8800000 101.0245 870000 105.0711 600000 107.0867 2900000 109.0659 280000 111.0816 1100000 113.061 41000000 113.097 150000 115.0401 75000 115.0554 200000 117.0711 1100000 119.0867 6500000 121.066 3700000 121.0934 170000 121.1024 15000000 121.1114 140000 123.0816 420000 131.0868 630000 133.1024 7700000 135.082 65000 135.1181 6400000 137.0971 290000 139.0765 58000 141.0559 39000000 143.0866 1200000 145.1024 1600000 147.0818 190000 147.107 70000 147.1181 8800000 149.0976 31000 149.1337 2100000 151.1131 79000 157.087 1300000 157.1013 93000 158.1103 97000 159.118 1700000 161.1337 3300000 163.1494 800000 171.118 47000 173.1337 5600000 174.9564 51000 175.1493 4100000 183.1027 930000 184.1257 83000 185.1334 100000 187.1493 1100000 189.1651 2300000 198.1418 41000 199.1493 260000 201.1651 25000000 201.1926 36000 203.1807 420000 206.8981 34000 209.1184 38000 211.1496 70000 213.165 160000 215.1806 120000 227.1808 10000000 227.2039 67000 229.16 290000 230.1674 450000 245.1911 2200000 247.1709 74000 253.1965 990000 271.2073 110000 281.1957 340000 281.2275 23000000 281.2597 160000 299.2386 1400000 325.2176 2200000 343.2281 1800000 END IONS BEGIN IONS SPECTRUMID=567 NAME=7,8-DiHDPE (LMFA04000039) SMILES=C(CC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(23)21(24)18-15-13-16-19-22(25)26/h3-4,6-7,9-10,12-15,20-21,23-24H,2,5,8,11,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,14-12-,15-13- ADDUCT=[M-H]- PEPMASS=361.2385 COLLISION_ENERGY=30eV RTINSECONDS=16.19 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=109 57.0345 2700000 58.006 11000000 59.0138 7500000 60.9931 1300000 67.0554 760000 69.0346 1500000 71.0138 2100000 71.0502 470000 72.0216 55000 72.9931 9800000 72.9972 79000 73.0295 43000000 80.0268 220000 81.0346 160000 81.0707 65000 83.0503 1100000 84.0216 35000 85.0295 890000 85.0659 310000 87.0452 650000 91.0554 620000 92.3077 52000 93.0344 180000 93.0709 770000 95.0503 1400000 97.0609 62000 97.0658 22000000 99.0451 1700000 99.0816 1900000 101.0242 34000 107.0502 1100000 107.0866 3400000 109.0659 50000000 109.1022 71000 111.0452 1000000 111.0815 1400000 113.0445 230000 113.0608 90000000 113.077 130000 115.04 130000 119.0865 510000 121.0659 1000000 121.1023 4300000 123.0454 74000 123.0815 1200000 125.0608 5200000 125.0972 360000 127.0764 54000000 133.1023 1400000 135.0454 59000 135.0821 48000 135.1072 96000 135.118 13000000 135.1265 130000 137.097 240000 138.0685 91000 139.0765 210000 141.0557 13000000 141.092 1500000 143.0713 4400000 145.1022 23000 147.0813 62000 147.1178 2100000 149.0971 51000 149.1335 990000 151.1127 300000 153.0438 68000 153.0557 7700000 157.0115 27000 157.0867 890000 159.1176 73000 161.1336 2700000 163.1491 1200000 171.0662 25000000 171.088 75000 173.1334 1400000 175.1491 730000 180.9666 53000 183.1025 380000 187.1491 920000 189.147 150000 189.1648 27000000 195.1028 68000 201.1649 2600000 203.18 65000 208.9609 880000 209.1188 58000 211.1492 42000 217.1598 960000 219.1755 2200000 224.9389 500000 227.1805 1000000 229.1596 1100000 230.1671 1300000 231.1748 98000 243.1748 800000 245.1907 1900000 247.1701 720000 249.184 43000 271.2061 48000 281.1961 35000 281.2273 7300000 293.1791 180000 297.2222 51000 299.238 4000000 315.232 120000 325.2176 850000 343.2279 4500000 361.2385 25000000 END IONS BEGIN IONS SPECTRUMID=568 NAME=8-epi-8-F3t-IsoP (LMFA03110359) SMILES=C(CCC/C=C\C[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=30eV RTINSECONDS=9.07 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=191 50.0838 3900 50.3163 3800 53.1236 3800 54.0225 3600 54.6555 1400 57.0331 130000 57.4351 2400 59.0123 260000 59.0311 2400 59.4174 1600 59.6949 2300 60.8179 1400 61.5628 1300 62.9016 4900 65.0381 5400 68.1099 2400 68.6863 1500 69.0331 55000 71.0123 290000 71.0488 19000 71.6717 1300 72.5541 1800 80.104 1700 81.0333 5600 83.0487 130000 86.1616 1500 86.1678 4800 86.8094 1400 87.0073 2800 87.8045 13000 91.0538 8600 92.2732 6700 93.033 40000 93.0695 53000 95.0487 69000 96.9585 17000 97.0644 38000 98.5409 1700 99.0435 4800 105.0698 2400 106.0402 4300 107.0852 55000 108.0567 81000 109.0644 630000 109.0721 2700 110.0245 2400 110.0292 28000 110.0358 3000000 110.0436 18000 111.0437 180000 111.0722 7700 111.08 1500000 111.088 15000 113.0596 9400 113.0957 74000 115.0386 3300 115.0541 4100 116.8266 2900 116.9268 2500 119.0491 5600 119.0852 80000 121.0644 28000 121.1009 84000 123.0802 450000 125.0955 160000 127.0554 49000 127.075 10000000 127.0947 11000 127.1115 9300 127.2277 2200 127.5327 4700 131.0854 25000 133.0934 3300 133.1008 590000 134.072 7800 135.0436 2000 135.0802 34000 135.1165 100000 135.1254 2000 136.0516 370000 137.0594 130000 137.0957 150000 137.9383 4900 139.1112 29000 143.0492 1700 143.2556 5100 145.1018 5400 146.9601 3500 147.1167 4200 148.0883 3000 149.096 210000 151.1115 510000 153.0428 3500 153.0545 45000 153.0906 5300 153.1271 11000 155.0435 11000 155.07 6700000 155.0959 3600 157.1011 6200 159.0805 6600 159.1166 2400000 159.1272 4000 161.0827 4000 161.0959 870000 161.1323 140000 161.1562 4600 163.0751 20000 163.1115 160000 163.1232 6000 163.1482 11000 163.8758 3700 165.0897 4200 165.1273 84000 166.0993 4300 167.1065 15000 169.0861 110000 171.1016 300000 173.1326 21000 174.1038 8100 174.9548 6600 175.1113 32000 176.1201 2300 177.0914 41000 177.1153 11000 177.1273 1400000 177.1429 16000 179.0907 20000 179.1066 1400000 179.1232 2100 179.1409 2200 180.1143 210000 181.0857 40000 185.1327 3300 187.1119 130000 187.7725 7400 189.1278 24000 189.1638 2800 191.1429 280000 193.086 150000 195.1015 290000 195.1382 36000 199.1483 140000 201.1274 53000 202.1355 24000 203.1431 42000 205.1225 390000 206.1302 110000 214.9871 4600 215.1793 140000 217.1593 210000 217.1951 120000 220.147 3800 221.1541 22000 225.1654 10000 227.1797 250000 228.3024 1700 238.1208 180000 238.8892 2600 243.1756 27000 243.212 25000 244.0601 3700 245.1519 2600 245.1906 640000 246.1274 5800 253.157 3200 253.1957 1300000 253.2222 12000 257.9053 3900 259.1702 76000 261.1631 1800 261.1857 1000000 263.201 30000 269.1922 4400 271.1705 360000 271.2065 780000 273.1855 40000 277.1822 10000 279.1965 120000 279.4823 3400 287.202 190000 289.1808 1900000 289.2117 54000 297.1856 1400000 305.2113 33000 307.1912 2900000 315.1964 1800000 315.226 9800 333.207 3300000 351.2175 9900000 371.6989 5000 END IONS BEGIN IONS SPECTRUMID=569 NAME=8-F3t-IsoP (LMFA03110355) SMILES=C(CCC/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=30eV RTINSECONDS=8.5 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=199 50.2163 4000 51.9571 5800 54.3157 6100 56.9982 1300 57.0331 230000 58.869 2900 59.0123 450000 61.0284 4300 61.6895 6100 66.0748 8400 67.0742 8300 69.0331 95000 69.3196 7700 71.0123 480000 71.0489 33000 71.5118 6600 73.5236 4200 75.5704 3200 76.4084 6800 77.0696 8800 77.9305 6200 79.9699 5600 80.5885 8100 81.0331 18000 81.5265 1400 81.8472 2600 83.0488 200000 85.0286 2600 86.9249 8700 87.4581 7500 87.5296 5000 87.8044 4500 90.6911 8800 91.0538 38000 92.2731 12000 93.0332 32000 93.0694 66000 95.0487 95000 96.9588 1900 97.0645 84000 99.0634 2700 105.0699 3500 106.0409 12000 107.049 5400 107.0852 100000 108.0566 110000 108.3597 1700 108.5235 3100 109.0569 1500 109.0644 1100000 109.0718 7300 109.8953 6300 110.0279 9700 110.0299 9700 110.0358 5200000 110.0436 11000 111.0437 350000 111.072 20000 111.08 2800000 111.088 45000 113.0593 2200 113.0956 110000 115.0538 12000 116.9274 2100 117.1078 6200 119.0852 130000 121.0642 25000 121.1008 180000 122.3614 1700 122.374 8600 123.0717 13000 123.0801 760000 123.0883 11000 125.0958 250000 127.0557 56000 127.075 17000000 127.094 22000 127.7779 7700 131.0852 65000 133.0915 18000 133.1008 1100000 134.0719 16000 135.0802 44000 135.1165 200000 136.0515 620000 137.0594 270000 137.0957 240000 139.1114 47000 140.8563 10000 145.1006 12000 145.8628 10000 146.8552 3100 147.0806 3500 147.1169 4200 148.0877 6500 149.0958 410000 151.0752 4500 151.1002 15000 151.1115 960000 151.1233 6500 153.0543 110000 153.0914 13000 153.1263 3700 155.07 13000000 155.0963 11000 157.1006 14000 159.0971 11000 159.1166 4400000 161.0959 1500000 161.1067 3900 161.1321 260000 163.0746 15000 163.1115 300000 163.1477 41000 165.0912 4700 165.1274 120000 167.106 17000 169.0857 220000 171.1015 490000 171.115 16000 173.1325 46000 175.1117 49000 177.0916 67000 177.1273 2400000 177.1433 15000 179.0906 31000 179.1066 2400000 179.1421 24000 180.1145 430000 181.0859 89000 181.122 6600 183.1017 15000 183.1172 14000 185.1324 19000 187.1117 210000 189.1273 75000 189.1642 15000 191.143 460000 193.086 260000 195.1016 540000 195.1382 31000 199.1482 250000 199.3976 5600 200.1181 3700 201.1274 87000 202.135 18000 203.1434 26000 205.1224 560000 206.1303 220000 206.6215 9700 215.0922 2900 215.1437 3800 215.1799 220000 217.1592 400000 217.1953 210000 219.1396 4000 220.1458 16000 221.1171 3500 221.1548 5900 225.1642 40000 227.1799 430000 229.1598 9900 233.1911 4400 236.872 2300 238.1206 290000 243.1754 63000 243.2106 44000 245.1906 1100000 253.175 12000 253.1957 2600000 259.1705 96000 261.1597 24000 261.1857 1700000 262.1255 3100 263.2023 55000 264.1327 11000 269.1895 23000 271.1707 640000 271.2066 1400000 271.2368 12000 273.1858 51000 277.1803 31000 279.1968 200000 283.3249 3400 287.2011 360000 289.1808 3300000 289.2112 91000 297.1856 2800000 297.2194 21000 305.2123 51000 307.1912 5200000 315.1595 19000 315.1963 3000000 333.1485 15000 333.2069 5500000 342.1655 9100 351.1292 42000 351.1463 12000 351.2175 18000000 END IONS BEGIN IONS SPECTRUMID=570 NAME=(+/-)-8-HDoHE (LMFA04000026) SMILES=C(CC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21(23)19-16-13-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,19,21,23H,2,5,8,11,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,14-13-,15-12-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2280 COLLISION_ENERGY=30eV RTINSECONDS=17.59 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=70 57.0346 2100000 65.0397 89000 67.0188 12000 67.0554 670000 69.0346 2400000 71.0503 1100000 81.0348 37000 81.0711 580000 83.0504 400000 85.066 1300000 85.8086 90000 91.0554 210000 92.3078 20000 93.0347 41000 93.071 470000 95.0504 200000 95.0867 310000 97.066 200000 105.0707 15000 106.0425 49000 107.0503 110000 107.0867 2400000 108.0582 25000 109.0659 47000000 109.0813 60000 109.1023 780000 111.0816 660000 119.0866 59000 121.0658 43000 121.1023 970000 123.0816 670000 125.0972 750000 133.1023 630000 135.1074 200000 135.1181 14000000 135.1287 130000 137.0972 160000 147.1181 270000 149.0972 120000 149.1336 1700000 151.1131 390000 153.0557 460000 161.1336 590000 163.1494 230000 165.1286 160000 168.5637 50000 173.1331 56000 174.9561 65000 185.1336 150000 187.1493 3100000 187.1642 17000 189.1306 82000 189.165 51000000 189.2001 96000 190.1676 110000 203.1443 460000 217.16 1200000 243.1753 2700000 243.2122 98000 244.1831 95000 274.8848 85000 276.9182 13000 281.2275 4900000 297.244 100000 299.2038 51000 299.2382 5000000 325.218 230000 343.1428 340000 343.228 66000000 344.2316 300000 END IONS BEGIN IONS SPECTRUMID=571 NAME=9-E1t-PhytoP (LMFA02030043) SMILES=C(CCCCCCC[C@H](O)/C=C/[C@@H]1C(=O)C[C@@H](O)[C@@H]1CC)(=O)O FORMULA=C18H30O5 INCHI=InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+/m0/s1 ADDUCT=[M-H]- PEPMASS=325.2018 COLLISION_ENERGY=30eV RTINSECONDS=9.07 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=212 50.4042 4800 50.7159 1900 53.4624 2100 53.8106 5400 54.3613 1500 54.6627 5800 56.3567 3100 57.033 27000 57.7427 1400 57.8921 4700 58.0046 1500 58.4341 2400 58.9293 1300 59.0123 180000 59.3348 2500 62.4067 2400 62.6285 1300 63.3001 4500 63.7314 1400 64.7216 1300 66.6351 1400 69.0331 1900 70.2032 6100 71.0488 4600 72.2947 130000 72.2984 6600 78.8895 1400 79.0921 3100 79.3913 5900 80.0254 15000 83.0487 31000 83.8545 1500 83.8939 5700 84.3076 2900 85.0643 420000 85.974 1500 87.0075 4800 88.2385 5500 91.188 1400 92.2736 40000 92.9277 1600 94.6164 7100 95.0487 31000 96.9583 1500 97.0645 26000 98.2722 1500 98.3276 5200 98.8186 2500 100.0093 6100 101.0632 4900 102.9687 3000 104.4613 1500 104.9275 2400 104.9433 3000 104.9518 6400 105.4283 3000 106.0408 450000 107.0483 7000 108.0565 32000 108.3067 1700 108.9221 80000 109.0586 4500 109.0643 1400000 109.0719 8200 111.08 30000 111.2914 6400 112.4706 3000 113.3346 1500 115.3307 3400 116.1787 1500 116.9269 37000 119.0855 1900 119.5954 3300 121.0643 200000 121.1006 250000 123.0437 93000 123.08 6800000 123.0892 7600 123.0989 2300 124.0437 6600 124.0514 190000 124.2372 1800 125.0955 58000 126.8939 1600 127.0751 81000 131.0488 110000 131.0639 1500 134.072 29000 135.0587 10000 135.08 12000000 135.101 4800 135.1146 4200 135.7567 1600 137.0596 3300 137.0957 17000 138.9635 2000 139.0752 14000 141.0905 24000 141.1268 120000 143.1064 19000 145.064 19000 146.0722 89000 146.9596 110000 147.0804 4400 149.0958 980000 151.1116 88000 153.0719 8600 153.0811 6500 153.0907 1800000 153.1031 2300 157.0857 1900 157.1221 61000 160.0893 2300 161.0958 2300 162.8032 2200 163.0744 12000 163.1113 17000 164.0826 45000 165.0907 770000 166.9585 5200 167.1064 150000 171.0708 13000 171.1013 8000000 171.2896 1800 173.0971 6700 174.9549 170000 175.1116 22000 175.9586 12000 176.9598 5600 177.1272 120000 179.1065 170000 181.1219 210000 182.9106 1700 182.9537 18000 185.1171 7600000 188.1199 4300 188.8555 1800 188.9246 3900 191.1427 48000 195.1371 1700 197.099 13000 197.1172 1600000 197.1343 14000 199.1333 2500 200.2379 6800 203.2498 1900 206.1189 5600 209.1173 280000 210.8198 2200 210.9489 430000 211.8229 1700 216.1504 50000 217.1587 38000 217.215 7300 218.153 5900 219.1387 7700 219.1742 11000 221.1175 670000 223.2025 3300 227.1808 1900 228.9591 90000 229.1581 6300 235.1323 1700 237.1855 63000 237.465 3200 241.5914 2000 243.1778 11000 245.1645 25000 245.1905 4000000 245.2168 27000 245.2283 4300 247.1699 230000 253.1612 6500 255.4511 5200 257.034 3800 257.1014 1800 260.1411 3600 261.1856 670000 263.1673 9900 263.2016 13000 265.1803 260000 271.1699 720000 272.7097 1800 273.1493 240000 279.0144 4000 279.1963 300000 281.1155 3000 284.7637 5800 287.165 310000 288.6543 4500 289.0553 8000 289.0939 16000 289.1132 310000 289.1284 170000 289.1805 46000000 289.2343 81000 289.2476 300000 289.2661 37000 290.1859 9200 296.7715 7200 306.834 6200 307.191 5100000 308.1124 3300 308.7636 7400 319.7946 1700 319.8307 1800 325.2018 81000 332.0034 6500 340.1035 3400 340.876 3700 341.6925 3100 349.9216 1700 END IONS BEGIN IONS SPECTRUMID=572 NAME=9-epi-9-E1t-PhytoP (LMFA02030044) SMILES=C(CCCCCCC[C@@H](O)/C=C/[C@@H]1C(=O)C[C@@H](O)[C@@H]1CC)(=O)O FORMULA=C18H30O5 INCHI=InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-/m1/s1 ADDUCT=[M-H]- PEPMASS=325.2019 COLLISION_ENERGY=30eV RTINSECONDS=8.41 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=198 51.4957 1600 51.8233 2100 52.2994 2700 52.817 1400 52.8481 1300 54.0498 3000 54.9042 1700 56.1522 1700 57.0331 34000 58.3662 4500 59.0123 170000 60.3049 3600 62.2238 1400 64.884 1400 65.7554 3400 68.9969 4700 69.0331 1400 70.4851 1500 71.0124 6800 72.2948 100000 74.5406 1300 77.1525 1300 78.9007 4000 79.243 1300 79.9554 1600 80.0253 5100 80.7299 1300 82.2952 3600 83.0487 30000 84.0676 1800 84.8468 3900 85.0643 340000 86.0722 3400 87.0074 5400 87.0292 3800 88.311 4300 88.3446 5800 88.6932 3900 92.2752 10000 92.9275 7400 95.0486 16000 96.9586 12000 97.0643 23000 97.4221 4800 103.7946 4300 104.9273 12000 106.0409 350000 106.2499 2300 108.0563 46000 108.9224 82000 109.058 6300 109.0588 2200 109.0643 1100000 109.072 6400 109.8957 2100 110.1195 4300 111.0799 26000 112.9841 2300 113.0594 6500 114.6709 1700 115.9195 2000 115.991 4700 116.9269 38000 119.0851 4000 120.1722 1800 121.0643 170000 121.1008 190000 123.0438 78000 123.0613 2300 123.08 5600000 124.0514 120000 125.0954 28000 127.0749 51000 127.1113 1800 129.0892 4800 131.0487 86000 134.0724 20000 135.0589 7300 135.08 8800000 135.1154 22000 135.1396 4100 136.4548 4200 137.0603 5300 137.096 9300 139.0748 18000 141.091 7000 141.127 92000 143.1062 14000 143.5244 2200 144.5415 5500 145.0645 6000 145.6789 1800 146.0723 81000 146.7808 1600 146.9595 140000 147.0807 4400 149.0958 860000 151.1116 66000 151.4299 4600 153.0805 4400 153.0906 1300000 153.1034 11000 155.0497 5400 155.4404 5300 157.1223 57000 159.2155 4500 160.0882 5700 161.0961 7900 162.9661 4000 163.0747 2600 163.112 25000 164.0827 44000 165.0907 600000 165.1278 1900 166.9584 5700 167.1064 150000 168.2116 4200 168.6764 4100 171.1013 6100000 173.0965 8700 174.9548 200000 175.1119 27000 175.9584 20000 176.6822 2400 176.9601 2300 177.1272 87000 179.1064 150000 181.122 190000 182.9536 19000 185.1171 6200000 188.1189 3600 188.8549 2600 188.9239 2000 189.4361 2300 189.8813 1700 191.1426 67000 193.122 11000 197.0991 12000 197.1173 1300000 207.0049 5100 209.1172 230000 210.1482 2700 210.9487 480000 210.9679 3100 212.0744 1500 216.1507 50000 217.1586 41000 219.1378 4900 219.174 11000 219.3069 2500 221.1176 530000 223.7443 4100 225.8408 2500 227.1803 11000 228.9591 110000 237.1851 28000 241.7959 1800 243.1751 11000 245.1531 6000 245.1646 20000 245.1905 3300000 245.2094 6400 245.2169 32000 247.1703 170000 257.0354 1800 257.1011 1600 261.1855 460000 263.1667 12000 263.2023 14000 265.1802 150000 269.0042 2900 271.1698 570000 273.1495 190000 273.1754 1800 278.1508 1900 279.0105 2500 279.1686 2300 279.1967 200000 280.7279 2200 287.1648 250000 288.8841 4900 289.0561 8400 289.1134 210000 289.1283 170000 289.1805 34000000 289.2341 110000 289.2479 230000 289.2658 31000 289.2853 7100 290.134 5000 290.1861 6900 297.2071 7200 307.191 3500000 309.014 4500 311.304 1700 325.2017 14000 330.1862 2400 338.6766 2200 END IONS BEGIN IONS SPECTRUMID=573 NAME=9-epi-9-F1t-PhytoP (LMFA02030011) SMILES=C(CCCCCCC[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m1/s1 ADDUCT=[M-H]- PEPMASS=327.2178 COLLISION_ENERGY=30eV RTINSECONDS=7.1 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=125 51.6764 6600 51.797 1300 52.1509 6400 56.0347 6300 57.0331 24000 59.0124 26000 59.2357 4700 59.4668 5400 59.634 2700 60.176 1500 60.2426 5800 60.7667 1300 60.9957 6100 61.9871 1400 64.6439 1300 67.3946 1400 69.6682 1400 70.7977 15000 71.0123 230000 71.0488 100000 74.661 6200 75.0074 1300 76.0951 2800 77.9891 6600 81.8043 49000 84.738 2700 87.0074 2800 89.9227 3100 92.2747 16000 93.0695 110000 93.9258 7600 96.9595 1600 97.0646 91000 99.0439 2100 99.2432 1400 102.9473 30000 104.4946 7900 109.0647 4100 110.9196 2000 111.0721 3900 111.0801 1200000 111.0881 4200 111.9049 6100 114.6772 1700 116.9271 24000 119.0764 29000 119.0852 2500000 119.0942 10000 121.1008 150000 125.0959 190000 127.1115 3200 131.0681 6100 132.2639 5700 134.8534 3300 137.0802 2200 137.085 23000 137.0958 2400000 137.1068 30000 137.3725 6800 139.1116 7200 143.106 3400 146.9374 61000 146.9601 52000 151.8558 7000 153.0909 4700 162.3671 6600 163.076 7900 167.1066 23000 171.0711 50000 171.0773 13000 171.1015 12000000 171.1407 11000 174.9548 200000 175.1481 4000 178.9767 7000 181.1221 170000 185.1173 180000 190.851 1900 190.9277 2000 193.1222 68000 193.1591 8400 197.1195 4100 208.8226 6900 213.0082 11000 221.1904 110000 229.1953 200000 235.1696 220000 237.1614 5800 237.1856 1500000 247.144 3100 247.1701 930000 247.2064 180000 255.1738 4800 255.1963 190000 259.119 3900 263.1628 2900 263.1701 3500 263.2019 480000 265.1808 6000000 265.2035 51000 265.2105 110000 265.2224 41000 273.125 12000 273.186 9200000 281.2118 16000 283.126 65000 283.1417 9200 283.1913 15000000 283.2559 81000 283.2743 9000 289.1808 5300 291.163 12000 291.1965 4600000 291.2295 15000 309.1701 11000 309.2071 4900000 309.2444 18000 321.2111 1700 327.1125 17000 327.1368 86000 327.1537 57000 327.2175 22000000 327.2978 140000 328.222 3300 340.574 1800 END IONS BEGIN IONS SPECTRUMID=926 NAME=(+/-)-11-HEPE (LMFA03070030) SMILES=OC(=O)CCC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CC FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,9-6-,10-7-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.01 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=57 58.9 10588 93.2 2941.1765 95.2 3235.2941 107.2 2647.0588 117 2352.9412 121 50588 123.2 2352.9412 132.7 2352.9412 133.2 3529.4118 135 2647.0588 140.8 15588 148.9 16765 150.2 14118 150.8 7058.8235 159 6176.4706 163.2 9411.7647 165 4411.7647 165.4 2352.9412 165.8 2941.1765 167 216760 168.7 2647.0588 174.6 2352.9412 175.1 5588.2353 175.5 2941.1765 175.7 3823.5294 176.1 7352.9412 176.8 9117.6471 190.7 8235.2941 192.6 2352.9412 193.2 3823.5294 195.2 104410 201.1 13235 211.2 3235.2941 212.9 5882.3529 214.7 2941.1765 215.1 3529.4118 216.9 2647.0588 219.1 2647.0588 219.3 3529.4118 220.7 2352.9412 221.3 3529.4118 228.9 2941.1765 229.1 3235.2941 232.9 3235.2941 233.2 3823.5294 234.9 44412 249 2352.9412 255.2 60000 257.1 13235 266.5 2352.9412 269.1 2352.9412 273.1 10588 276.7 8823.5294 289.2 2941.1765 296.9 7941.1765 299.3 25000 317.2 37059 END IONS BEGIN IONS SPECTRUMID=574 NAME=9-L1-PhytoP (LMFA02030005) SMILES=C(CCCCCCC[C@H](O)/C=C/C1CCC(=O)C=1CC)(=O)O FORMULA=C18H28O4 INCHI=InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 ADDUCT=[M-H]- PEPMASS=307.1915 COLLISION_ENERGY=30eV RTINSECONDS=11.02 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=154 51.6285 6900 55.2997 6000 56.7784 7000 57.0331 390000 57.3563 5600 58.0046 7100 58.9258 6300 59.0123 45000 59.7621 9700 61.6009 8000 65.3476 7900 65.6952 8100 66.0203 4900 66.5182 5400 67.0635 4600 67.6009 5100 69.0331 54000 70.7289 8800 71.0487 18000 71.0584 5100 76.7977 6800 78.9574 3300 79.5978 6600 80.0254 260000 81.0329 1900 83.0487 13000 85.0643 990000 85.0689 14000 87.0446 7400 87.1034 10000 89.689 6100 91.0221 8900 91.0539 4900 92.2724 7300 94.637 9000 95.0486 35000 96.9587 3800 97.0281 1800 97.0645 20000 97.1199 8000 98.8458 6800 99.0438 9700 101.3478 8600 102.9553 420000 103.0387 11000 106.041 70000 108.0564 4200 109.0492 14000 109.0644 9800000 109.0798 6000 109.2043 6600 109.7064 11000 112.9841 24000 113.0602 1700 113.0959 3900 113.922 7500 119.7992 3800 121.0644 1200000 121.1007 9200 123.0801 1200000 125.0593 23000 125.0957 610000 127.0753 7700 130.3733 5400 130.9819 17000 135.0697 7500 135.0801 1600000 135.0881 1700 137.096 110000 139.1115 12000 140.3467 6800 141.0915 12000 141.1271 1600000 141.1382 28000 146.0726 4100 146.9596 12000 147.2476 6600 149.0959 150000 149.89 5700 151.1114 1700 153.091 69000 153.1272 24000 158.9779 2900 163.0751 230000 163.1125 2200 164.0699 15000 164.083 1400000 164.097 7300 165.091 47000 167.1062 27000 167.4839 7800 170.8825 4000 171.0624 1800 171.1016 990000 173.4258 7700 174.9549 3700 176.9602 17000 177.1272 400000 178.0989 2200 179.106 3200 180.9104 3400 181.1221 3000 184.8478 4900 185.0444 18000 185.0519 12000 185.0633 28000 185.073 49000 185.0826 470000 185.0903 260000 185.1172 63000000 185.1445 260000 185.1515 430000 185.1614 84000 185.1706 26000 185.1805 26000 185.379 4300 185.3855 3300 186.1206 11000 191.1425 13000 197.1174 11000000 197.1314 30000 197.1541 9100 203.1064 43000 209.0977 17000 209.1174 1600000 214.9068 5900 214.9256 550000 214.9473 1900 215.4979 8600 216.9418 50000 221.1177 3100000 232.9368 12000 234.1616 220000 235.1329 5500 238.8703 12000 242.9219 22000 245.1908 690000 247.1717 4400 260.9321 200000 261.1842 3100 263.2009 17000 271.1698 120000 273.1501 6800 276.4959 8400 278.1529 320000 278.9415 3800 285.3028 2000 287.1665 4600 289.1467 18000 289.1557 10000 289.1808 6100000 289.2287 8600 301.2321 9600 307.1913 14000000 END IONS BEGIN IONS SPECTRUMID=575 NAME=ent-15-epi-15-F2t-IsoP (LMFA03110032) SMILES=C(CCC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)C[C@H]1O)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2336 COLLISION_ENERGY=30eV RTINSECONDS=7.1 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=125 51.6764 6600 51.797 1300 52.1509 6400 56.0347 6300 57.0331 24000 59.0124 26000 59.2357 4700 59.4668 5400 59.634 2700 60.176 1500 60.2426 5800 60.7667 1300 60.9957 6100 61.9871 1400 64.6439 1300 67.3946 1400 69.6682 1400 70.7977 15000 71.0123 230000 71.0488 100000 74.661 6200 75.0074 1300 76.0951 2800 77.9891 6600 81.8043 49000 84.738 2700 87.0074 2800 89.9227 3100 92.2747 16000 93.0695 110000 93.9258 7600 96.9595 1600 97.0646 91000 99.0439 2100 99.2432 1400 102.9473 30000 104.4946 7900 109.0647 4100 110.9196 2000 111.0721 3900 111.0801 1200000 111.0881 4200 111.9049 6100 114.6772 1700 116.9271 24000 119.0764 29000 119.0852 2500000 119.0942 10000 121.1008 150000 125.0959 190000 127.1115 3200 131.0681 6100 132.2639 5700 134.8534 3300 137.0802 2200 137.085 23000 137.0958 2400000 137.1068 30000 137.3725 6800 139.1116 7200 143.106 3400 146.9374 61000 146.9601 52000 151.8558 7000 153.0909 4700 162.3671 6600 163.076 7900 167.1066 23000 171.0711 50000 171.0773 13000 171.1015 12000000 171.1407 11000 174.9548 200000 175.1481 4000 178.9767 7000 181.1221 170000 185.1173 180000 190.851 1900 190.9277 2000 193.1222 68000 193.1591 8400 197.1195 4100 208.8226 6900 213.0082 11000 221.1904 110000 229.1953 200000 235.1696 220000 237.1614 5800 237.1856 1500000 247.144 3100 247.1701 930000 247.2064 180000 255.1738 4800 255.1963 190000 259.119 3900 263.1628 2900 263.1701 3500 263.2019 480000 265.1808 6000000 265.2035 51000 265.2105 110000 265.2224 41000 273.125 12000 273.186 9200000 281.2118 16000 283.126 65000 283.1417 9200 283.1913 15000000 283.2559 81000 283.2743 9000 289.1808 5300 291.163 12000 291.1965 4600000 291.2295 15000 309.1701 11000 309.2071 4900000 309.2444 18000 321.2111 1700 327.1125 17000 327.1368 86000 327.1537 57000 327.2175 22000000 327.2978 140000 328.222 3300 340.574 1800 END IONS BEGIN IONS SPECTRUMID=576 NAME=ent16-(R,S)-13-epi-ST-delta14-9-PhytoF (LMFA02040133) SMILES=C(CCCCCCC[C@@]1([H])O[C@@]([H])([C@@H](O)/C=C/C(O)CC)C[C@@H]1O)(=O)O FORMULA=C18H32O6 INCHI=InChI=1S/C18H32O6/c1-2-13(19)10-11-14(20)17-12-15(21)16(24-17)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13?,14-,15-,16+,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=343.2124 COLLISION_ENERGY=30eV RTINSECONDS=6.51 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=153 50.2779 14000 51.9741 1900 52.2031 3400 52.2619 2400 52.8214 1700 53.8075 1900 53.9176 5800 54.3245 4300 54.5351 5100 57.0331 57000 58.0045 42000 59.0123 42000 61.3047 4100 68.3423 4400 69.3619 6300 70.4733 6200 71.0123 30000 71.0487 77000 72.1378 3800 73.0241 5400 73.028 76000 74.3801 2100 81.0332 6300 83.0487 120000 84.0201 9600 85.0281 33000 85.0644 33000 85.7864 3900 85.8027 140000 86.2613 5700 86.4466 4400 87.0072 13000 89.4192 6400 89.5707 4100 90.5968 4300 90.98 2400 92.2739 15000 95.0487 100000 97.0282 15000 97.0644 99000 98.023 5200 99.0436 190000 99.5661 8000 100.9305 3200 108.7982 7000 109.0644 83000 111.0438 40000 111.0803 22000 112.0512 3300 113.0594 52000 114.6708 6800 115.0753 5000 115.9193 2800 121.0643 48000 123.08 790000 123.2684 4400 123.5679 4400 125.0593 41000 125.0957 300000 127.075 49000 127.1112 320000 129.0904 14000 135.0801 170000 135.7418 4900 137.0957 71000 138.7741 6300 139.075 58000 139.1112 96000 141.0906 130000 143.1061 35000 151.0753 13000 151.112 3000 153.0786 6300 153.0909 100000 155.1064 290000 155.7489 2600 157.1219 320000 157.188 4300 162.9812 42000 165.0907 240000 166.5578 4400 167.1066 3100 167.1435 4400 169.0827 7300 171.0871 3500 171.1013 540000 171.1153 6300 171.298 6700 181.1217 35000 183.1016 280000 183.1378 10000 185.1171 530000 186.9914 5000 190.9079 9200 191.1437 7300 193.1215 8000 195.1007 4900 195.1385 4000 197.1176 34000 199.0967 250000 199.1333 4400 200.1038 19000 201.1122 9200000 201.1507 11000 206.8964 27000 206.9716 93000 209.1171 120000 211.1331 290000 213.1125 310000 213.1486 51000 215.1283 8600 216.9659 26000 221.1538 4000 227.1284 49000 229.1434 53000 233.1526 9100 234.729 2500 235.1338 57000 241.1446 25000 245.1906 79000 249.1487 190000 250.8362 6200 251.1272 14000 251.1655 14000 257.1389 59000 263.202 4300 265.1416 2800 267.1595 120000 281.1751 8200 285.1706 31000 287.1651 22000 289.1805 390000 295.5886 2900 305.1721 5200 307.1907 180000 323.1882 14000 325.1672 4800 325.2017 1600000 325.2391 9100 341.1957 77000 342.5328 4600 343.0756 12000 343.1004 23000 343.125 290000 343.1441 250000 343.212 46000000 343.2814 220000 343.2989 340000 343.3241 86000 343.3467 9500 343.3749 9100 343.8736 3600 344.2123 3100 END IONS BEGIN IONS SPECTRUMID=577 NAME=(9S,12S,16S)-d14-10-PhytoF[10R,13R] (LMFA02040129) SMILES=C(CCCCCCC[C@H](O)[C@]1([H])O[C@]([H])(/C=C/[C@@H](O)CC)[C@@H](O)C1)(=O)O FORMULA=C18H32O6 INCHI=InChI=1S/C18H32O6/c1-2-13(19)10-11-16-15(21)12-17(24-16)14(20)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15-,16+,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=343.2125 COLLISION_ENERGY=30eV RTINSECONDS=6.51 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=112 51.1538 1100 53.0894 1200 56.5705 2600 57.0331 17000 59.0124 16000 61.0382 1300 65.0006 1200 65.9573 1200 67.4808 2200 69.4539 1300 71.0123 5100 71.0454 1400 71.0488 16000 71.66 1300 73.0278 3100 73.7813 2500 74.1923 1300 78.111 1200 78.9574 1300 80.6123 2500 83.0486 39000 85.0281 20000 85.0645 6300 85.5909 1400 85.8031 6400 87.0073 28000 87.0439 1500 90.9323 1800 91.9299 1800 92.2751 1600 92.9333 1400 93.6134 2900 95.0488 16000 96.9584 8800 97.0643 95000 99.0436 17000 101.0229 1800 106.201 1700 111.044 1800 113.0593 24000 115.0749 100000 115.9193 5300 116.927 14000 117.4921 1600 117.6264 1600 118.9914 1800 119.3799 1300 121.0645 4900 123.08 160000 125.0593 32000 125.0957 6900 127.0392 1400 135.0801 14000 139.0755 4000 141.0544 1400 142.2989 2400 143.07 3900 145.0857 4500 146.9601 22000 149.9356 3200 151.0865 2700 153.0908 14000 162.9814 58000 163.1115 18000 164.7471 1500 165.1274 29000 170.257 2000 170.9597 6200 171.1014 78000 171.115 2700 174.9553 16000 181.1225 3700 183.138 3500 183.6021 2800 185.1169 54000 186.9914 20000 191.1063 8700 197.0797 1700 197.1174 43000 199.1327 83000 201.1121 220000 201.1306 2800 206.8966 53000 206.9719 130000 206.9888 5000 209.1174 1600000 210.9924 4200 211.133 16000 212.9272 2500 216.9654 41000 227.1282 65000 229.0018 4800 229.1434 5800 233.5916 1700 235.133 22000 236.2584 1400 237.1504 1900 245.1909 3700 249.1491 18000 254.1628 2900 255.6765 1600 267.1598 27000 272.621 1500 274.827 1900 285.1707 5800 289.1814 28000 307.1907 42000 313.5107 3400 320.9518 3200 325.2015 100000 343.2121 3200000 343.2977 14000 END IONS BEGIN IONS SPECTRUMID=578 NAME=ent-2,3-dinor-5,6-dihydro-15-F2t-IsoP (LMFA03010259) SMILES=[C@@H]1(/C=C/[C@H](O)CCCCC)[C@@H](O)C[C@@H](O)[C@@H]1CCCCC(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m1/s1 ADDUCT=[M-H]- PEPMASS=327.2179 COLLISION_ENERGY=30eV RTINSECONDS=7.57 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=214 50.8127 2700 51.1464 2600 52.6103 2800 52.7436 1500 53.6448 1700 54.6799 1300 55.3361 2300 56.024 1300 56.041 2600 56.7452 2800 56.7656 3000 57.0332 59000 59.0089 11000 59.0123 1600000 59.0243 2500 59.1724 2800 59.6334 2300 60.4797 2300 60.4891 2700 60.9917 30000 62.3837 1200 62.7406 1200 63.3591 3600 64.8075 2900 68.3558 1400 69.0331 250000 70.7976 28000 71.0123 380000 71.049 12000 71.4322 2100 72.9925 2400 75.988 1400 76.0023 7500 77.4874 1300 78.5681 2300 81.3327 2200 81.8042 19000 83.0489 100000 83.236 1500 83.6104 1300 85.0281 130000 85.0643 460000 85.069 9500 86.7639 2800 87.0074 31000 88.4271 3400 89.0226 2900 91.1904 2100 92.2754 5900 93.0696 63000 93.8002 3300 95.0489 32000 96.9583 4200 97.0645 150000 97.975 2500 99.0438 31000 99.08 340000 99.0858 4300 100.3615 2300 101.2535 2300 101.5427 3000 102.9474 52000 105.0697 8000 109.0645 65000 109.4871 2900 110.9205 2300 111.0439 1700 111.0801 440000 111.0872 3200 113.0602 1600 113.0957 370000 116.9271 84000 119.0852 47000 121.0637 4000 121.1011 15000 122.5694 2000 122.9866 5700 123.08 94000 125.0594 15000 125.0958 17000 127.1114 30000 127.7666 1700 130.7758 2100 134.9868 7000 135.0802 22000 135.6486 4000 136.3927 2800 137.096 230000 139.1114 520000 141.1277 3100 142.1881 1800 143.0702 55000 143.3682 1600 145.1008 6100 146.9374 110000 146.9599 98000 147.0802 1500 147.1166 480000 149.096 8100 150.4503 1600 153.0909 140000 153.1287 1900 154.9823 2600 155.07 6900 155.1066 230000 155.1418 4100 158.9944 2900 163.0503 3900 163.1115 66000 165.0909 190000 165.1273 650000 167.1289 10000 167.143 1100000 167.41 3200 173.0966 9900 174.955 380000 174.9696 3100 175.148 41000 177.091 15000 178.9768 35000 179.1428 2800 181.1224 360000 181.1379 2100 183.0853 7000 183.1017 1900000 183.1142 3500 183.1372 4500 185.1537 550000 187.1493 2000 189.1638 33000 190.8509 14000 190.9285 2200 191.0544 1800 191.0926 19000 191.1069 1400000 191.1237 3000 191.1442 4700 191.1796 160000 191.9467 1500 193.1221 37000 193.1408 12000 193.1589 1200000 193.4769 3600 195.102 33000 199.282 3900 201.164 41000 203.1796 190000 205.1392 3100 205.1589 19000 209.0884 2400 209.1016 2700 209.1176 2600000 209.1333 4300 209.1904 130000 211.1695 360000 212.9442 2000 212.9499 1400 213.0077 10000 216.665 3200 219.1748 80000 221.1685 20000 221.1905 1200000 221.2073 4100 223.1699 11000 227.1282 150000 229.1956 810000 231.2317 2800 235.1697 99000 236.683 2200 237.1855 630000 239.1306 2300 239.2012 200000 243.1769 2900 245.1912 23000 247.1699 210000 247.2064 1200000 247.2266 2200 247.233 5900 247.4902 12000 250.6284 3600 253.1809 52000 255.1732 3500 255.1965 380000 259.1189 30000 263.1636 8600 263.1717 8700 263.2016 240000 265.1808 4100000 265.211 100000 265.2191 20000 265.2893 3200 273.1561 4400 273.186 920000 279.6141 3400 281.2116 48000 283.126 80000 283.1414 34000 283.1913 15000000 283.2558 83000 283.2743 5900 289.1804 12000 291.1624 10000 291.1726 5400 291.1965 1900000 291.2298 31000 291.2458 3800 306.7739 1600 309.1702 29000 309.207 2200000 309.2447 11000 322.0476 1600 327.1127 11000 327.2175 12000000 327.2974 60000 END IONS BEGIN IONS SPECTRUMID=579 NAME=ent-7(RS)-7-F2t-dihomo-IsoP (LMFA03110363) SMILES=C(CCCCCC(O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCCC)(=O)O FORMULA=C22H38O5 INCHI=InChI=1S/C22H38O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=381.2648 COLLISION_ENERGY=30eV RTINSECONDS=12.87 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=140 50.2127 1600 53.6972 3000 55.7147 3300 55.9952 3200 57.0331 20000 57.1845 1400 59.0124 72000 61.987 1600 63.54 1700 64.8717 1700 65.0381 2700 68.4066 3600 69.0331 4600 69.3614 2800 69.8576 2100 71.0123 140000 71.7049 3300 73.0279 4000 79.871 3000 83.0487 38000 84.921 3700 85.0278 2500 87.007 3500 87.044 3700 89.6594 1800 90.2736 2200 90.8141 1700 91.0539 37000 92.2736 8600 95.0487 11000 95.3161 18000 97.0643 540000 97.0706 3500 99.0435 2800 99.08 20000 100.7895 4700 107.0854 3000 108.0567 39000 109.0646 2600 113.0587 4600 113.0955 15000 116.9274 2400 121.0644 1800 125.0594 100000 126.7209 4000 127.771 4100 129.0907 3300 129.7026 4100 131.7077 4200 132.9627 5200 134.5218 3600 139.0751 16000 143.07 7100000 143.093 30000 143.251 3800 151.1115 2300 153.0907 3100 153.1271 29000 155.1429 110000 157.0858 270000 159.7442 2100 160.3596 3100 162.0522 1900 163.076 8800 163.1486 5400 164.9262 3000 165.0903 4100 169.0859 58000 174.9548 61000 175.1481 140000 175.9927 1900 176.9598 15000 177.1637 170000 179.1432 3900 181.0859 250000 181.159 56000 191.1444 5300 193.1409 7100 193.1587 490000 201.1639 1500000 201.1788 5300 201.302 4100 203.1796 220000 205.1589 83000 207.1744 54000 209.1178 2700 217.1587 2200 219.1748 880000 221.1555 2400 221.1902 15000 229.1956 340000 233.191 6000 234.123 3500 237.1252 1800 237.274 2300 245.2274 20000 247.1703 9500 247.2064 61000 255.2112 15000 256.8665 3300 257.2273 60000 266.0298 4700 266.9065 14000 273.2271 3600 273.2585 3700 275.2101 4800 275.2373 220000 276.2035 3700 283.2148 14000 283.2428 850000 283.2736 9900 289.217 130000 291.233 500000 293.2481 54000 301.217 430000 301.2535 310000 304.3308 4000 307.2271 43000 309.246 85000 317.2132 8100 317.2482 190000 319.2277 2100000 319.2569 32000 327.1518 2900 327.2328 3800000 332.0054 3500 335.2599 20000 337.2384 3900000 343.2276 6900 345.2432 2400000 363.1599 4900 363.2541 4200000 381.1332 4400 381.1626 76000 381.186 36000 381.2644 10000000 381.3466 7000 381.3653 58000 400.5521 4900 404.1255 2000 END IONS BEGIN IONS SPECTRUMID=580 NAME=(9S,12S,15S)-d10-13-PhytoF[13R,16R] (LMFA02040033) SMILES=C(CCCCCCC[C@H](O)/C=C/[C@H](O)[C@]1([H])O[C@]([H])(CC)[C@@H](O)C1)(=O)O FORMULA=C18H32O6 INCHI=InChI=1S/C18H32O6/c1-2-16-15(21)12-17(24-16)14(20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15-,16+,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=343.2129 COLLISION_ENERGY=30eV RTINSECONDS=6.47 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=155 51.0861 1500 51.4588 4100 51.6571 1900 52.5196 2700 53.2802 1800 53.3984 2900 56.1186 4200 57.0331 200000 57.0635 4700 58.0047 3400 59.0124 40000 59.0487 5300 59.2874 2000 64.7529 1500 64.8129 2100 66.5204 4800 69.0332 16000 69.7149 5200 71.0489 70000 73.0282 30000 73.785 2000 73.8308 2100 75.8903 1500 81.0331 5000 83.0488 120000 85.028 140000 85.3329 3700 85.8029 120000 87.0074 29000 87.0383 31000 87.0437 1500000 89.3065 2500 89.3978 6600 92.275 31000 94.0409 6300 95.049 24000 97.0646 130000 97.0707 2100 99.0437 130000 100.6149 3400 101.0598 4300 102.9633 3200 109.0645 75000 111.0439 17000 111.0802 19000 112.0517 16000 113.0596 39000 115.0752 12000 115.9192 5100 116.9272 6600 121.0642 16000 123.0803 51000 125.0596 26000 125.0959 150000 127.0752 24000 127.1114 18000 134.5986 2300 135.0801 41000 137.0964 7600 139.0751 7100 139.0855 3700 141.1273 25000 144.2658 1600 146.8148 1800 146.9596 6200 149.9356 2300 151.77 4700 153.091 140000 155.1432 2700 162.9818 55000 163.1117 100000 165.1273 15000 170.9604 4900 171.1016 680000 171.1153 12000 172.2124 5100 174.9552 2000 175.2557 5100 181.1224 48000 181.5612 2400 183.1374 16000 185.117 200000 186.9918 3500 191.1433 120000 193.159 360000 195.1737 4400 197.1179 33000 199.1332 26000 200.1052 31000 204.6736 3000 205.1595 70000 206.8976 44000 206.9717 150000 206.9879 2800 207.9005 2000 209.118 290000 209.1546 2300 210.9926 2200 211.1334 71000 211.1694 10000 216.9668 60000 219.1388 77000 220.095 2300 220.7285 4300 221.1177 33000 221.1533 16000 223.1336 330000 225.1122 5000 225.1493 5600 227.126 14000 229.1438 45000 231.1387 13000 235.1339 330000 237.1239 11000 237.1492 5800000 239.1299 6100 239.1644 28000 241.1446 29000 243.1596 61000 244.9721 6000 245.1909 130000 247.1326 6400 249.1492 450000 251.1665 4300 253.1452 92000 255.1191 5500 255.1601 1100000 255.1877 6300 257.1755 6100 265.1449 13000 267.1599 150000 271.1634 6200 275.0336 3000 276.2964 4100 287.1664 26000 289.1808 340000 297.2026 6000 305.1739 34000 307.1908 210000 323.1867 32000 325.2022 1800000 341.1974 60000 343.0352 2800 343.0487 11000 343.0763 15000 343.1008 69000 343.126 260000 343.144 210000 343.2125 39000000 343.282 230000 343.2991 280000 343.3244 69000 343.351 6000 343.3715 3200 343.8884 2600 END IONS BEGIN IONS SPECTRUMID=583 NAME=10(11)-EpDPE (LMFA04000035) SMILES=C(CC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=343.2278 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=74 50.5378 4584.200684 54.3516 4784.085938 56.5114 5212.602051 57.0346 11052.855469 58.0059 5625.407715 59.0137 278489.46875 65.0397 5850.806152 67.0552 22269.859375 67.0569 4909.398438 69.0345 20994.191406 71.0137 18797.019531 73.0294 26035.568359 81.0711 4914.694336 83.0501 12483.580078 88.9582 4914.453613 93.0345 9526.958984 93.0708 17627.896484 95.0501 144783.015625 100.0405 5137.803711 106.0424 8631.975586 107.0503 11140.878906 107.0868 12414.819336 109.1024 7233.847656 116.7281 5061.564453 119.05 13927.830078 119.0865 16731.361328 121.0616 8325.004883 121.0658 115873.4375 121.1022 251329.9375 131.0867 11252.97168 133.066 10158.173828 133.1022 45561.953125 135.0814 211260.21875 135.113 5748.435547 135.1179 85495.117188 137.0971 15287.458984 145.1022 7974.53125 147.0815 6606.019043 147.1179 23671.833984 149.0907 8510.05957 149.0972 132932.859375 149.1279 6512.268555 149.1335 111480.554688 152.0842 5711.546875 153.092 1215212.75 161.1336 88968.164062 163.0766 9232.0625 165.092 59149.777344 167.1077 7937.847656 173.1338 7921.602051 173.4716 32501.837891 175.1125 5565.395996 176.0843 9700.321289 177.1288 7618.193848 181.0871 50030.375 189.1285 21454.177734 189.1648 8247.827148 190.1277 7244.136719 190.1363 92271.234375 190.2634 5962.887207 191.1438 10246.746094 193.0865 15852.74707 194.0948 58947.210938 197.1191 7193.267578 202.6494 5587.956543 207.1394 6889.402832 209.1184 7755.997559 227.1806 24223.490234 245.1906 9456.856445 281.2275 91076.6875 285.0027 5892.561035 299.2386 30176.560547 325.2175 20911.115234 343.2278 42576.921875 END IONS BEGIN IONS SPECTRUMID=584 NAME=Protectin DX (LMFA04040003) SMILES=C(CC/C=C\C/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+/t20-,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2228 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=86 57.0344 25848.076172 59.0137 245093.25 59.0155 10781.129883 65.0396 9654.522461 69.0345 34687.0625 71.0137 12061.357422 74.6445 6217.226074 74.7267 6682.716309 81.0346 7334.178223 81.0709 11736.087891 82.4849 7334.368164 83.0502 16869.300781 91.0552 14417.770508 93.0345 1053664.25 95.0501 45377.164062 97.0657 20335.708984 107.0499 27174.701172 107.0866 11915.208984 108.058 26501.53125 109.0657 28007.681641 109.1022 9954.901367 111.0814 78358.140625 118.0562 7256.95752 119.0464 9753.744141 119.0501 104238.523438 119.0864 11037.827148 123.0451 78529.398438 123.0814 20791.296875 133.0658 10988.19043 134.0739 8369.693359 135.0814 84196.882812 136.0529 418899.84375 137.0607 313474.59375 137.097 61514.882812 144.1111 8371.173828 145.1022 8665.393555 147.0811 7221.272949 147.1181 15922.112305 149.0971 14713.509766 151.113 15686.318359 152.0849 9244.819336 153.092 2333071 159.0815 25447.689453 159.1181 14814.0625 161.097 50657.648438 161.1335 37402.546875 163.0768 13905.943359 163.1125 16340.363281 168.7994 7163.061035 173.0967 10161.818359 173.134 8315.405273 173.4731 48329.917969 177.1284 47670.265625 181.087 117430.210938 186.1043 7517.896484 187.1129 14299.032227 188.1206 212947.203125 189.1283 25354.800781 195.1031 11578.793945 197.1183 16370.608398 199.1495 23747.710938 201.1288 19903.164062 203.1441 17919.398438 205.1228 11332.660156 206.1312 623636.4375 217.1597 77053.679688 219.1388 14796.243164 221.1184 8580.563477 223.1341 22639.974609 227.1441 19477.943359 233.1543 8901.951172 243.1388 31409.900391 243.1754 8956.742188 245.1546 29532.888672 246.127 12040.425781 247.1341 30571.101562 261.1497 90761.085938 272.1419 127635.546875 290.1521 16881.5 297.2225 78909.46875 315.1964 11679.798828 315.2337 24569.585938 323.202 11193.720703 325.7343 8048.518066 341.2124 62056.855469 359.223 447504.25 END IONS BEGIN IONS SPECTRUMID=585 NAME=10-epi-10-F4t-NeuroP (LMFA04010050) SMILES=C(CC/C=C\C/C=C\C[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18-,19+,20-,21+/m1/s1 ADDUCT=[M-H]- PEPMASS=377.2333 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=76 53.375 10404.765625 56.767 9560.588867 59.0138 795741.875 69.0346 46424.886719 71.0138 81572.289062 73.3292 10011.444336 73.5785 10281.710938 79.9752 11430.417969 81.0344 16627.804688 81.071 25377.621094 83.0501 70805.351562 83.9482 11158.892578 85.5541 11358.104492 93.0346 46939.796875 93.0388 9703.439453 95.0502 20486.761719 105.0711 15715.902344 106.0424 15538.716797 107.0502 47841.769531 109.0659 53968.007812 109.1023 17604.121094 109.2136 11049.34375 110.0373 2272251.5 111.0815 106928.953125 113.0972 12780.038086 115.0552 13741.054688 119.0502 18471.791016 123.0815 256408.375 125.0971 13761.631836 133.0658 25873.091797 133.1022 106959.039062 135.0815 241853.9375 136.053 136166.90625 137.0972 166490.015625 145.0661 11666.579102 147.1181 16616.511719 148.0896 11334.389648 151.1129 117605.632812 153.0921 5759256 159.0816 16096.063477 159.1179 282531.90625 161.0972 581339 163.0768 23403.533203 163.113 43304.53125 170.7565 12482.457031 173.4729 80896.75 177.1285 120251.21875 179.1078 806583.9375 180.1154 12515.55957 181.087 143406.328125 187.1128 52863.808594 189.1285 13713.257812 197.1185 41899.515625 205.1234 171533.640625 221.1183 59053.648438 221.155 17421.669922 235.1995 11211.325195 243.2122 14603.383789 253.196 18382.367188 271.2068 53484.328125 279.2119 63165.375 282.5121 11821.544922 287.2018 44248.5 289.2169 40698.007812 292.956 12040.235352 297.1862 14723.655273 297.2222 57782.878906 309.4307 10248.850586 310.0128 11038.561523 313.2165 15967.819336 315.1965 94807.125 323.2018 58054.511719 333.2073 146238.109375 341.2122 147952.21875 359.2228 206439.96875 377.2332 4445104.5 END IONS BEGIN IONS SPECTRUMID=691 NAME=ent-5-epi-7-F2t-dihomo-IsoP (LMFA03110292) SMILES=C(CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCCC)(=O)O FORMULA=C22H38O5 INCHI=InChI=1S/C22H38O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18-,19+,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=381.2647 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=5.74 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=71 57.0345 24000 59.0138 160000 69.0346 36000 71.0138 170000 83.0502 200000 85.0659 110000 88.167 20000 95.0503 53000 97.0658 240000 99.0815 77000 107.0865 36000 111.0815 150000 113.0972 150000 123.0814 21000 125.0608 61000 125.0971 47000 141.0919 62000 143.0713 1100000 147.1178 24000 153.0919 100000 153.1284 74000 155.1079 20000 155.1441 69000 157.0869 41000 165.1285 88000 167.1442 130000 169.16 29000 175.1491 130000 177.1649 79000 179.1443 23000 181.1591 27000 185.1546 88000 191.1444 45000 193.1597 410000 193.1691 30000 197.1186 54000 199.1341 100000 201.1649 300000 203.1804 61000 207.1387 24000 209.1547 330000 211.1344 25000 219.139 230000 219.1754 120000 221.1545 320000 221.1912 190000 229.1961 61000 235.1701 54000 237.1496 520000 245.1547 260000 245.2275 21000 247.2069 20000 257.2275 120000 263.1652 220000 275.2381 270000 281.1761 22000 283.2431 200000 289.2172 70000 291.233 610000 301.2171 330000 301.2537 76000 307.2274 24000 309.2241 27000 309.2435 140000 317.2486 83000 319.2278 930000 327.2329 540000 337.2384 1100000 345.2434 380000 363.254 790000 381.2646 11000000 END IONS BEGIN IONS SPECTRUMID=586 NAME=10-F4t-NeuroP (LMFA04010058) SMILES=C(CC/C=C\C/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=377.2333 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=72 55.0622 34148.824219 56.9865 31053.726562 59.0138 1385015.375 59.4603 27699.953125 63.7501 32858.1875 68.5921 28115.394531 71.0138 184145 71.3452 27202.107422 78.7801 28406.566406 79.8762 29894.017578 83.0502 121741.367188 83.2074 27882.939453 85.2631 35845.554688 87.2134 32232.917969 93.0346 67984.585938 101.2084 29600.351562 107.0501 54065.570312 109.0659 48709.445312 109.1022 53257.699219 110.0373 3879791.25 111.0815 155070.84375 116.8259 29230.824219 120.9961 28412.470703 121.066 27867.677734 123.0815 461158.78125 123.7019 29512.193359 125.5993 29707.503906 132.2822 30713.644531 133.0656 40179.492188 133.1023 197000.8125 135.0815 414200.84375 136.0529 258738.765625 137.0972 273172.0625 142.1524 29891.875 147.1179 42705.929688 149.0972 41226.667969 151.1128 267507.375 153.0921 10551280 158.6908 29261.925781 159.1179 485144.9375 161.0972 910160.0625 161.1342 30736.873047 163.1131 99326.40625 173.4699 182633.75 173.4793 69505.8125 177.1285 209915.078125 179.1077 1589597.125 181.087 333206.71875 187.1129 84057.929688 189.3793 30105.443359 197.1182 60193.019531 205.1234 345061.375 221.1181 112589.851562 243.2562 30541.964844 250.9488 29961.505859 271.2077 59961.113281 275.9359 31720.664062 279.1845 30699.099609 279.2121 94307.304688 287.2013 101772.125 289.2173 96286.109375 297.1863 38143.738281 297.2222 139375.75 315.1962 170582.546875 320.1749 31883.160156 323.2014 184120.703125 333.2071 294708.625 341.2123 291416.96875 353.078 30962.347656 359.2227 359441 377.2332 9340678 377.5549 32492.240234 END IONS BEGIN IONS SPECTRUMID=587 NAME=(+/-)-10-HDoHE (LMFA04000027) SMILES=C(CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-21(23)19-16-13-10-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=56 55.0178 25572.013672 59.0138 775776.5 60.8355 20856.992188 67.0553 44056.78125 69.0346 62160.316406 71.0138 43483.074219 79.3334 21846.101562 83.0502 49112.421875 87.9565 22394.017578 93.0708 26772.279297 107.0867 89680.078125 109.1023 47579.472656 114.9947 22757.716797 116.6392 24033.193359 119.0501 87805.390625 119.0865 45585.367188 121.0659 564947.125 121.1022 87091.875 129.9222 22666.511719 133.1024 80519.46875 135.0815 206932.8125 135.1179 187082.390625 137.0972 306935.75 143.0865 22386.5 145.1021 47768.539062 147.1177 59590.191406 149.1335 37231.796875 153.0921 4823371.5 159.1178 52052.691406 161.1336 1677800.125 163.0764 119996.0625 163.1495 49550.589844 173.1334 47118.757812 173.4747 136157.34375 175.1492 84559.960938 181.0871 1080318.875 187.1496 30129.359375 189.1285 94080.398438 189.165 129106.84375 190.1364 332626.6875 191.1441 30853.306641 205.1602 27348.314453 227.1806 309365.65625 252.2867 23213.533203 255.212 27852.580078 270.1716 23633.082031 272.8904 20357.710938 281.2274 1290990.75 282.2911 22507.603516 285.9489 21850.75 299.2379 213941.25 301.9799 21785.505859 315.2325 31430.572266 325.2173 394174.875 343.2279 529057.5 343.2508 31632.078125 END IONS BEGIN IONS SPECTRUMID=588 NAME=(+/-)-11-HDoHE (LMFA04000028) SMILES=OC(=O)CC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CC FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2278 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=81 57.0345 24546.105469 59.0137 368107.625 59.0155 13987.615234 65.0396 8807.392578 67.0552 84032.34375 69.0345 48270.332031 70.0856 5302.861816 71.0138 14370.050781 71.0503 5940.446289 76.129 5900.124512 81.0345 6143.706543 83.0501 26914.626953 84.045 5389.615723 85.0296 6885.143066 91.0552 16471.255859 91.6306 5049.810059 93.0346 9065.408203 93.0709 47796.910156 95.0501 209106.1875 95.0866 19948.253906 96.585 5474.124512 97.0657 24164.25 99.0816 5254.729004 102.0679 5549.947754 103.8892 5727.266602 105.0709 16743.955078 107.0866 29768.189453 108.058 6537.820312 109.0658 6571.057617 119.0865 93377.773438 121.0659 14124.355469 121.1022 1377887.875 123.0812 6112.729004 131.0865 28766.371094 133.1022 229792.03125 134.0741 6508.884277 135.0813 9829.422852 135.1179 158073.625 143.0866 7910.464355 144.7462 6099.219238 145.0652 9317.441406 145.1022 59498.101562 147.0813 21547.171875 147.1179 56490.921875 149.0611 5296.941895 149.0971 344240.5625 149.1335 425492.71875 151.1129 6413.104492 161.1336 28083.384766 163.0764 26592.119141 163.1489 6693.579102 164.6156 5470.13623 165.092 370110.5625 165.1283 5824.637695 166.0996 17365.728516 167.1081 9343.34668 172.5424 5401.620117 173.1339 24181.373047 173.4704 30558.890625 175.149 18139.59375 176.0844 41015.464844 177.1285 72849.757812 187.1491 11636.098633 189.1647 18468.271484 191.1438 11869.241211 193.087 111139.476562 193.1599 11425.919922 194.0948 379859.125 209.1182 10590.813477 215.1807 35019.648438 219.139 6107.512207 227.1805 75716.703125 234.8458 5979.231445 245.1911 25467.816406 253.1964 8926.463867 259.1703 22017.283203 278.6282 5563.992188 281.2276 259648.03125 299.2382 60507.679688 325.2175 93601.859375 343.228 332945.0625 END IONS BEGIN IONS SPECTRUMID=589 NAME=13,14-DiHDPE (LMFA04000041) SMILES=C(CC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=103 56.356 8754.262695 57.0345 46627.15625 58.006 245638.578125 59.0138 978866.5625 67.0553 15585.893555 67.411 8363.229492 67.9818 7598.355469 69.0346 32068.626953 69.4876 8770.09082 71.0138 58518.207031 71.0503 10166.874023 73.0295 766280.8125 75.7693 8097.507812 81.0346 23933.515625 83.0502 84096.03125 84.0216 17642.699219 85.0294 41449.984375 87.0455 13919.040039 93.0347 10316.65918 95.0502 37457.578125 95.0866 13946.132812 97.0296 10013.62793 97.0659 35593.082031 99.0451 22863.646484 102.6384 7555.749512 103.9542 7989.287598 105.0711 10168.303711 106.0424 17685.978516 107.0502 16659.089844 107.0866 54404.855469 108.058 11415.492188 109.0659 12049.320312 109.1022 32994.085938 110.0374 28611.179688 110.3957 8225.483398 111.0451 44277.496094 111.0814 8377.19043 113.0609 12000.671875 119.0504 14686.121094 119.0866 23095.984375 121.0659 70181.617188 121.1022 211083.8125 125.0607 90340.875 127.0766 9604.605469 131.0866 22968.097656 133.1022 32689.548828 134.0735 10204.605469 135.0815 24801.597656 135.1181 13736.03125 137.0972 30510.130859 139.0766 21303.480469 139.1129 41883.800781 147.0816 23930.039062 147.1178 38370.21875 149.0972 159534.84375 149.1335 331693.09375 151.1129 26171.650391 153.0921 9568.553711 154.0905 9623.604492 157.1022 10485.720703 159.0815 12718.837891 159.1175 10111.40332 159.811 11016.700195 161.0974 9877.583984 161.1336 91896.265625 163.0767 16344.459961 165.0921 22753.785156 166.0993 8421.854492 167.1078 424023.5 171.1178 31641.613281 173.0971 27096.841797 173.1331 12936.800781 173.467 18444.666016 173.476 36586.804688 175.1128 144228.671875 177.0924 27593.210938 177.1286 28799.478516 179.108 14824.054688 179.1442 45796.171875 187.037 8995.018555 187.1497 11758.0625 189.1285 198528.828125 191.1079 67340.742188 193.1234 4619674.5 195.1389 38494.496094 205.1234 185362.453125 207.139 142814.25 209.1546 9594.069336 215.1077 16112.974609 221.1181 24899.300781 223.134 453324.21875 227.1803 13569.664062 233.1183 65194.042969 233.1539 13280.633789 234.1261 186521.5 245.9397 10266.241211 251.129 144411.484375 277.3933 9315.919922 281.2274 149157.609375 299.2378 50216.964844 325.217 66504.992188 343.2278 248322.734375 361.2384 2139846 END IONS BEGIN IONS SPECTRUMID=590 NAME=13(14)-EpDPE (LMFA04000036) SMILES=C(CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=343.2278 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=92 54.9766 5821.824219 57.0344 26299.357422 58.0058 7574.237305 59.0137 301141.84375 59.5804 6275.500488 64.4987 5815.085938 64.6702 6426.040039 64.7047 5668.063477 65.0362 5269.156738 65.0397 7222.272949 66.1046 6194.892578 67.0551 24002.191406 69.0344 40302.101562 71.0137 27523.701172 77.538 6220.43457 79.0486 6551.35498 80.0268 6271.70166 81.0347 12030.345703 83.0501 48424.8125 88.3856 6009.528809 91.0552 9817.765625 91.1255 5309.446289 91.898 5257.372559 93.0344 7087.936035 93.0708 22979.628906 94.2204 6509.241211 95.05 26200.994141 95.0865 14254.086914 102.9075 5636.883301 103.0362 6971.916016 105.0707 11772.018555 106.0423 14264.242188 107.0502 9011.209961 107.0865 92706.460938 107.3686 6941.166504 108.0583 11345.603516 109.1021 26089.654297 119.05 25310.121094 119.0865 38992.746094 121.0657 109976.335938 121.1021 185128.453125 123.118 6489.913574 131.0867 6309.889648 133.1022 80982.179688 134.0738 14633.779297 135.0815 15626.064453 135.1178 45740.207031 137.0971 45078.007812 141.2032 6012.969727 143.0866 8010.741699 145.1022 16198.301758 147.0813 8146.405273 147.1177 41140.683594 149.0972 20266.228516 149.1289 5672.025391 149.1335 60550.402344 151.1128 51339.988281 159.1179 14786.172852 161.1335 194840.640625 163.0763 18623.664062 165.0926 6693.001953 165.1285 14177.74707 167.1079 9946.199219 171.1178 8560.136719 173.0972 12190.407227 173.1333 18606.628906 173.4724 43557.160156 175.1127 67931.5 175.1492 15985.28125 177.0919 14611.305664 177.1283 37913.320312 179.1081 11132.703125 189.1284 64972.230469 189.1646 12491.060547 191.1076 27145.197266 191.1438 14664.669922 193.1234 458962.75 203.1074 11510.676758 205.1234 126882.28125 205.4344 7730.615723 206.131 7676.28125 207.1392 23475.041016 221.1185 49392.191406 227.1805 61194.070312 233.1184 27631.228516 234.1262 183223.140625 245.1912 7826.942871 253.1962 10404.670898 281.2276 203601.421875 299.2383 40312.378906 325.2173 59925.730469 343.2282 117342.023438 END IONS BEGIN IONS SPECTRUMID=627 NAME=2,3-Dinor-8-iso-PGF2alpha (LMFA03110010) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CC(=O)O FORMULA=C18H30O5 INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=325.2021 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=51 55.9486 26260.138672 57.0345 71624.125 69.0345 63292.976562 71.0138 78042.171875 78.9441 24641.462891 81.0346 54837.558594 83.0502 642979.5625 85.0295 45125.902344 89.4324 25691.570312 91.0553 59639.550781 95.0502 121179.15625 97.0659 64417.53125 99.0815 551817.25 108.0579 30990.185547 109.0657 47338.75 111.0815 275793.6875 112.0416 23802.171875 112.2154 27064.859375 113.0972 159391.15625 119.0502 24374.019531 119.0866 361716.96875 123.1181 34460.378906 134.0736 35480.566406 135.0816 43629.5625 137.0972 2454643 137.1332 33879.007812 139.1129 49659.210938 145.1022 740897 152.5456 28123.652344 163.1129 428138.03125 163.1492 60684.125 165.1285 336234.6875 173.4705 139743.625 181.1229 33012.414062 183.1391 664081.5 191.1441 104164.367188 191.1807 79006.789062 195.1392 68520.851562 201.1652 92201.773438 207.1755 41440.59375 208.9791 27532.269531 209.1547 385744.4375 209.1902 28406.091797 216.3414 29050.863281 219.1754 938399.875 227.1806 57935.71875 237.186 5405658.5 245.1912 159027.859375 263.2015 201517.234375 267.8081 24782.181641 325.2021 817209.125 END IONS BEGIN IONS SPECTRUMID=591 NAME=(+/-)-13-HDoHE (LMFA04000029) SMILES=C(CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=78 50.1407 3754.057861 52.0674 4037.5271 52.232 4231.049316 57.0345 16774.5625 59.0138 207282.0625 62.7496 4156.587891 67.0553 11739.825195 69.0346 37706.222656 71.0138 9767.665039 83.0502 23884.160156 90.8901 4117.748047 91.0552 5399.349121 91.3542 3800.19751 93.0344 4975.555664 93.0711 9902.614258 95.0502 18829.326172 95.0867 8524.666016 98.5053 4471.883301 105.0709 8048.190918 107.0867 17313.949219 109.1024 9655.433594 115.0557 3982.653564 117.0708 4884.910645 119.0867 25828.878906 121.0657 5215.317383 121.1022 639422.3125 123.0816 11699.673828 123.118 9360.483398 131.0867 11722.46582 133.1022 47785.378906 135.1178 34985.175781 143.0867 8784.210938 145.1024 12785.988281 145.2145 4632.468262 147.1179 38534.136719 149.0972 35320.246094 149.1269 7021.78125 149.1335 112124.015625 150.105 12559.105469 151.1126 7032.360352 153.0919 6478.609863 153.1303 3746.232178 159.118 42894.746094 161.1336 26452.158203 163.0768 6831.046387 163.1491 11082.073242 164.9893 4936.76123 165.1284 28849.814453 165.8516 4118.438965 167.0028 4043.830078 172.1227 4966.581055 173.0164 4198.342773 173.1336 17388.613281 173.4712 28013.736328 175.1129 40655.996094 175.1493 28937.785156 177.0921 24980.841797 177.1284 78487.507812 185.1328 6146.405762 187.1495 11694.835938 189.1649 32820.136719 191.1073 9083.710938 191.1443 10972.449219 193.1234 1031410.6875 196.9194 4489.999023 199.1493 5038.058594 203.1075 28445.105469 203.1806 5127.500977 221.1183 265126.6875 222.1263 18517.294922 227.1804 80814.539062 247.1705 5028.147461 281.2275 379375.1875 299.2379 37793.917969 315.2323 9941.142578 325.2172 130092.515625 342.1755 4898.087891 343.2278 165910.734375 END IONS BEGIN IONS SPECTRUMID=594 NAME=(+/-)-14-HDoHE (LMFA04000030) SMILES=C(CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=79 52.6372 10738.3125 52.8498 10584.614258 57.0345 34423.25 58.9451 14133.306641 59.0138 485508.3125 59.7874 10802.75293 60.4309 12254.214844 65.0047 13270.929688 65.0395 16023.698242 65.2553 12389.777344 67.0553 58329.148438 69.0345 45564.75 71.0139 19669.724609 73.035 10918.647461 81.0709 25364.318359 81.8505 11594.141602 83.0504 26978.855469 85.0586 13717.927734 88.9445 10873.333008 91.0552 22118.849609 93.0344 14937.813477 93.0709 60762.457031 95.0501 37142.800781 105.0708 43605.710938 106.0423 16263.849609 107.0866 369423.75 109.1022 140732.40625 119.0503 56298.960938 119.0866 98673.484375 121.0658 233926.984375 121.1022 96482.164062 131.0866 17524.888672 133.1022 241336.703125 135.0816 29962.164062 135.1179 126830.140625 137.0971 174011.5625 138.7645 11911.259766 143.0866 17901.609375 145.1023 70980.976562 147.118 90597.984375 149.1336 35473.832031 151.1128 102054.109375 153.0923 15298.469727 153.1287 39153.492188 159.1179 38374.660156 161.1335 985385.375 163.0767 17509.074219 163.1492 18838.513672 171.1179 22768.3125 173.1336 77778.882812 173.469 55866.605469 173.478 31827.529297 175.1491 52411.996094 177.0916 22950.511719 177.1283 30220.277344 179.1076 20200.564453 179.1435 14677.063477 189.0916 15547.762695 189.1285 208481.46875 189.165 63341.589844 191.108 39191.726562 191.1443 22726.742188 201.1646 18375.820312 205.1234 836756.8125 206.1311 36707.070312 207.1392 84561.171875 213.165 16118.067383 215.1064 15470.987305 227.1806 180503.8125 233.1183 156923.015625 234.1261 491532.6875 245.1905 13994.425781 253.1958 17935.716797 281.2274 890951.375 287.775 12707.213867 299.2382 152222.953125 325.2173 254136.1875 338.2944 15156.124023 343.2278 592753.75 END IONS BEGIN IONS SPECTRUMID=595 NAME=15-epi-15-E2t-IsoP (LMFA03110125) SMILES=C(CCC/C=C\C[C@@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CCCCC)(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=71 52.2028 31433.171875 57.0345 264433.53125 59.0138 330189.40625 65.0397 78950.796875 67.0553 152187.890625 69.365 30800.539062 81.0346 114633.4375 85.0293 45215.019531 93.0346 81980.492188 95.0502 245600.640625 97.0657 47792.308594 106.0424 284348.625 107.0502 348568.375 109.0658 575645.0625 111.0815 45103.539062 113.0971 789482.4375 119.0503 91373.390625 121.0658 367153.96875 123.0815 65148.742188 131.0502 58354.722656 132.058 71407.09375 133.0661 54399.78125 135.0815 428567.21875 137.0969 72978.632812 137.3099 37459.722656 145.066 95989.914062 147.0816 92261.710938 150.4423 35792.542969 157.0658 69108.945312 158.0736 97440.28125 159.0815 201227.59375 160.0893 62255.238281 161.0971 297850.4375 161.1038 50294.234375 163.1129 294705.1875 171.0816 50157.449219 171.1181 74162.085938 173.0971 170959.34375 173.4712 227476.015625 174.1051 196007.671875 175.1129 872451.3125 185.097 65050.722656 186.1056 55144.015625 187.113 185645.203125 188.1207 139546.296875 189.1285 4227470 191.1442 253343.765625 203.1436 98086.523438 204.1155 141604.484375 206.1312 323281.03125 207.1028 261432.546875 216.1519 50093.109375 217.1232 83025.039062 217.1598 437974.59375 219.1025 134174.9375 221.1189 56354.136719 229.1593 47803.234375 229.1968 36770.328125 230.1674 41304.074219 231.1023 42156.160156 233.1183 1049017.125 235.134 438213.28125 243.1756 117365.226562 253.1965 89482.625 269.191 53786.402344 271.2068 8034094 289.2175 159105.046875 297.1863 65322.167969 315.1965 4793113.5 333.2071 2998387 351.2183 79267.890625 END IONS BEGIN IONS SPECTRUMID=596 NAME=15-epi-15-F2t-IsoP (LMFA03110030) SMILES=C(CCC/C=C\C[C@H]1[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]1O)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=85 53.7006 32335.962891 57.0345 62178.652344 59.0138 566974.625 61.9523 31254.15625 67.0554 36527.007812 69.0346 221791.453125 70.8389 36225.65625 71.0138 367944.71875 81.0345 59441.214844 83.0502 524078.09375 83.3074 30538.271484 85.0657 48237.265625 85.9045 31531.222656 88.9498 34128.765625 91.0555 53430.292969 95.0502 97243.210938 97.0658 132052.65625 99.0816 133627.859375 106.0425 39302.332031 109.0658 118907.695312 109.5629 33893.972656 111.0815 380269.15625 113.061 38143.785156 113.0971 291804.875 119.0501 57969.238281 119.0865 105586.273438 123.0815 55138.589844 125.0604 53412.757812 127.0762 44753.460938 127.1128 54207.085938 131.0866 37936.71875 135.0817 64111.472656 137.0971 160243.03125 139.1128 70608.554688 145.1022 36206.726562 147.118 157911.078125 148.0898 45868.277344 149.1336 43715.636719 153.1286 40896.003906 163.113 116371.546875 165.1285 912624.125 167.1443 69809.34375 171.1027 446421.9375 173.1336 258981.53125 173.471 209931.234375 177.1288 36960.902344 180.1159 43317.402344 181.1235 368519.3125 183.1393 34352.8125 187.1497 33517.476562 187.877 35997.839844 191.1077 172786.65625 191.1441 163101.78125 193.1133 74340.679688 193.1234 1429721.75 193.1598 709095.1875 199.1128 52498.777344 201.165 93944.078125 205.1601 35845.546875 207.1394 52516.003906 209.1183 438455.5 211.1343 50051.210938 211.1705 117636.789062 217.1233 225273.421875 219.1396 44683.8125 219.1753 240541.5625 220.9951 35661.5 221.1182 144571.140625 229.1959 196326.203125 233.7986 33178.21875 235.1339 289893.8125 245.1908 100008.546875 247.2067 923236.25 255.2118 300085.71875 263.2016 456267 265.218 52849.390625 273.1862 163261.96875 273.2223 318904.875 281.212 82681.507812 291.1966 851744.375 299.2017 266740.375 309.207 1121092.5 317.2119 336041.5 335.223 404523.0625 353.2333 16584673 END IONS BEGIN IONS SPECTRUMID=602 NAME=16-F1t-PhytoP (LMFA02030019) SMILES=C(CCCCCCC[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=64 49.6423 37561.277344 50.6972 33368.621094 57.0346 97537.085938 58.8125 41513.734375 59.0139 76333.085938 59.6569 42237.4375 63.901 38022.714844 65.5638 36564.507812 71.0138 310510.15625 71.0502 76709.226562 73.0295 64300.300781 82.3028 38073.183594 83.0502 56325.066406 85.0658 55190.558594 88.2753 44454.347656 91.6237 36305.835938 97.0656 52673.289062 99.5348 40963.609375 103.1826 39196.167969 109.2271 38951.703125 125.0972 108676.53125 125.3452 38846.269531 127.0765 77345.226562 127.1128 249648.171875 139.0764 49689.355469 139.1131 47154.660156 141.1287 56099.378906 151.1128 458411.78125 153.1283 184860.53125 164.0252 41421.519531 167.1441 45226.5625 168.4499 43331.871094 173.4695 197382.078125 175.1495 44882.121094 177.1288 92049.796875 179.1443 60759.890625 181.16 315141.1875 185.1183 431279.125 195.139 64131.300781 197.1184 92808.828125 197.1547 543575.8125 203.1804 105830.007812 207.139 234232.46875 219.1752 55078.207031 221.191 327273.96875 223.1704 294019.71875 225.1496 3377911.5 229.1961 92968.28125 233.1546 572988.8125 235.1703 235659.5 237.1861 1299660.625 247.1704 528545.75 247.207 84887.882812 251.1653 694421.5 255.1967 312053.5 263.2016 261218.796875 265.181 3320280 269.1761 76210.679688 273.186 650735 283.1914 4501786.5 289.1474 36542.976562 291.1965 925623.875 309.2071 779808.9375 327.2177 21056666 END IONS BEGIN IONS SPECTRUMID=597 NAME=8-isoPGF2alpha (LMFA03110001) SMILES=C([C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)/C=C\CCCC(O)=O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=74 52.5297 36903.886719 54.357 38826.726562 57.0345 49701.425781 59.0138 605359.9375 68.2192 37167.140625 69.0345 224540.609375 71.0138 355925.625 81.0345 43106.480469 83.0502 545181.875 95.0501 55437.808594 97.0659 196093.765625 99.0815 143787.140625 109.0659 85092.125 111.0815 419942.09375 111.6378 40089.640625 113.0971 282665.15625 119.0867 85984.695312 120.4818 47592.59375 121.066 67053.039062 123.0812 64772.167969 125.0606 57761.722656 125.0969 51265.855469 125.224 37244.769531 126.0186 43821.75 128.7833 40251.570312 135.0819 54053.355469 135.118 70577.242188 137.0973 143326.453125 147.1178 129166.109375 149.4611 40025.902344 151.1133 50814.1875 157.1036 40101.886719 163.1126 166804.203125 165.1285 938819.6875 166.4132 40827.5625 167.144 92703.828125 169.087 56084.785156 171.1027 511638.5 173.1261 57963.785156 173.1336 291868.28125 173.4711 268698.59375 175.149 61876.921875 180.1157 119484.242188 181.1235 403193.28125 191.1079 174611.25 191.1441 161632.46875 193.1234 1552506.5 193.1598 955813.0625 201.1649 118721.390625 209.1183 457967.71875 211.1705 143786.765625 217.1234 264195.875 219.1389 71604.117188 219.1754 254801.03125 220.5573 49882.96875 221.1185 122548.320312 227.1799 59597.417969 229.1961 201887.171875 235.1342 225864.25 242.3469 44782.40625 245.1911 115347.265625 247.2066 1053884.75 255.2118 320679.6875 263.2015 477240.3125 265.2166 63404.558594 273.1857 138597.484375 273.2226 355937.5 281.2124 123344.445312 291.1965 803560.875 299.2015 255172.671875 309.207 1040672.75 317.212 384168.9375 335.2224 384672.40625 353.2333 17734342 END IONS BEGIN IONS SPECTRUMID=598 NAME=16,17-DiHDPE (LMFA04000042) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/b7-5-,8-6-,13-11-,14-3-,15-12- ADDUCT=[M-H]- PEPMASS=361.2385 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=78 55.019 70415.65625 57.0345 94672.671875 57.8565 61274.503906 58.006 1961167.75 59.0138 2028040 64.4817 52547.34375 69.0345 95152.359375 71.0138 336816.09375 73.0295 2109270.75 80.0269 61223.160156 81.0346 62223.257812 83.0502 130890.820312 84.0217 63772.167969 85.0295 76695.25 87.7159 55216.964844 91.0552 61262.875 93.071 53328.421875 93.9266 52265.34375 95.0502 140996.625 96.3958 65400.964844 97.0657 126892.617188 99.0816 94074.484375 105.2158 53711.929688 107.0866 335598.9375 109.0659 398497.125 110.0372 125609.554688 111.0814 153968.84375 119.0868 73147.429688 121.0658 236383.5 121.1022 329832.3125 123.0815 91257.320312 125.0607 150137.71875 125.097 59560.652344 127.0764 1612561.25 129.4347 61133.867188 129.7819 63742.535156 133.0664 59409.558594 133.1022 119344.789062 135.1179 715970.3125 137.0974 69320.0625 141.0923 55305.03125 147.0816 121261.460938 147.1179 173509.96875 161.1336 328453.15625 163.0763 264898.9375 173.1336 85164.945312 173.4653 99824.992188 173.4743 327339.09375 175.1492 75588.125 177.0923 91077.40625 189.1649 2435620 189.1748 120750.890625 201.165 393970.84375 211.1488 130093.4375 215.144 205400.71875 216.6756 59992.53125 217.16 125075.109375 219.139 152331.53125 219.1758 119051.53125 227.1806 72710.304688 229.1597 596178.6875 231.1394 69446.890625 233.1547 10424124 235.1701 126933.914062 245.1546 573986.5625 247.1703 432698.8125 261.1495 104658.492188 263.1652 674249.125 264.8132 65045.347656 273.1495 157094.453125 274.1575 784589.6875 281.2274 465160.15625 291.1603 1045592.625 299.238 205838.515625 325.2172 394435.25 343.2278 1106645.875 344.3153 57316.367188 361.2383 11436455 END IONS BEGIN IONS SPECTRUMID=599 NAME=16(17)-EpDPE (LMFA04000037) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12- ADDUCT=[M-H]- PEPMASS=343.2278 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=82 57.0345 6550.364258 57.0897 2301.030273 58.6144 2558.1521 59.0137 98429.460938 61.9883 5729.588379 65.0397 3213.823486 65.4226 2912.621094 67.0553 5752.987305 69.0345 11051.202148 71.0137 9238.630859 74.7322 2394.849121 83.0502 3879.064697 91.0552 6302.818359 93.0344 3208.947021 93.0709 4994.919434 95.0501 10675.238281 97.0658 10995.242188 105.071 3365.006348 106.0424 4926.014648 107.0506 2999.35791 107.0865 11635.977539 109.0657 14197.277344 109.1022 2997.032471 111.0814 34250.148438 117.0709 5235.438965 119.0501 16398.337891 119.0865 10554.660156 121.0616 4813.366211 121.0658 63035.050781 121.1021 18265.322266 123.0813 9364.874023 125.0971 11032.927734 126.4067 2685.973633 127.0762 4879.125977 129.0381 2684.464844 131.0864 2986.239502 133.1021 18527.798828 134.0737 3749.48584 135.0813 3089.853271 135.1178 23739.708984 137.0972 11606.709961 145.066 3392.357178 147.0815 36725.644531 147.1179 37804.988281 149.0608 3648.914551 149.0973 2701.839355 149.1337 4813.119141 151.1131 4527.448242 159.118 8063.365723 160.9753 2958.520508 161.1334 9138.425781 163.0764 4160.73877 167.1081 3950.509521 173.0969 3744.146973 173.1335 22665.035156 173.4719 8543.447266 175.149 12506.922852 175.1885 2666.683594 179.1074 6675.284668 189.1649 38811.582031 201.1649 56142.472656 203.18 3361.615234 205.1233 7315.486328 215.1446 8659.557617 217.1228 3602.603027 227.1803 12626.331055 229.1597 13777.580078 233.1548 98203.179688 243.2119 2991.19458 245.1548 29678.023438 245.1916 3797.414307 246.1629 5786.133301 247.0203 3062.459229 247.1705 11779.632812 261.1497 5113.041016 273.1494 10964.701172 274.1576 55724.898438 281.2277 62751.027344 299.2384 23733.566406 315.2349 3309.946289 325.2173 26847.455078 343.2281 55752.683594 END IONS BEGIN IONS SPECTRUMID=600 NAME=16-B1-PhytoP (LMFA02030004) SMILES=C(CCCCCCCC1C(=O)CCC=1/C=C/[C@@H](O)CC)(=O)O FORMULA=C18H28O4 INCHI=InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 ADDUCT=[M-H]- PEPMASS=307.1915 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=58 53.7749 39543.621094 53.8655 30146.791016 57.1723 29657.007812 59.0137 101653.429688 60.8336 35112.539062 67.2661 31688.326172 69.0346 52827.753906 71.0501 9364401 71.0536 254092.125 79.4659 34179.035156 80.0266 133022 81.0346 68895.53125 83.0502 97797.921875 91.5961 38986.269531 95.0501 596713.1875 97.0658 324193.25 106.0423 80534.773438 107.0501 133729.453125 109.0628 32211.609375 109.0658 352318.3125 119.0759 37564.242188 119.3514 39635.824219 120.0581 35849.292969 121.0658 108286.359375 123.0814 227883.703125 123.0859 46029.054688 130.4856 41503.5625 131.0501 43045.546875 136.0091 41891.226562 137.0971 74256.859375 139.0768 90077.773438 146.0734 38017.824219 163.1127 118081.320312 164.0842 240226.28125 173.1336 66657.742188 173.4707 186625.109375 175.1127 270910.71875 175.7002 40071.808594 176.1207 64048.335938 177.1286 170146.671875 179.1441 137457.734375 189.128 83597.617188 191.1441 1318758.375 195.139 62729.640625 199.1125 106188.578125 199.134 1774406.625 205.1235 63807.144531 211.1339 350918 217.1234 204147.515625 223.134 4435664.5 233.1548 99218.835938 235.1339 7671621.5 245.1915 121714.140625 249.1494 109217.617188 271.172 45138.5625 289.181 2653839.25 294.8792 41426.277344 307.1915 15639412 END IONS BEGIN IONS SPECTRUMID=601 NAME=16-epi-16-F1t-PhytoP (LMFA02030020) SMILES=C(CCCCCCC[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m1/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=56 50.2711 43912.722656 51.7862 40858.242188 59.0138 82937.4375 61.6009 39760.769531 64.3971 40192.992188 64.4989 39188.65625 67.2603 41438.84375 71.0138 164882.046875 76.5463 43587.683594 83.0503 86086.4375 83.4395 44456.21875 85.4869 42895.722656 90.2996 50247.003906 97.0659 48277.101562 111.0816 63301.617188 125.0973 78529.6875 127.1128 258432 130.9315 48164.402344 141.1286 84418.460938 151.1129 341514.6875 153.1285 167620.984375 173.4727 279848.09375 175.1492 55585.921875 177.1288 58988.640625 181.1599 240014.203125 185.1183 388528.25 186.8171 44697.371094 189.1281 47976.527344 195.1387 94475.789062 197.1178 87742.414062 197.1547 619386.375 203.1805 71351.195312 205.1476 44429.128906 207.1391 244404.125 221.191 506947.78125 223.1704 264629.59375 225.1496 3386643.25 229.1959 100859.257812 233.1547 586017.0625 235.1705 218537.421875 237.1859 1228208.375 247.1704 506297.625 247.2071 85758.367188 251.1653 685831.6875 252.2838 48636.640625 255.1968 245869.84375 263.2015 295807.09375 265.1808 3149157.75 269.1761 73104.367188 273.1861 671685.375 283.1914 4385848.5 291.1781 49160.109375 291.1964 928014.1875 296.1568 54662.96875 309.2071 695533.9375 327.2176 19668230 END IONS BEGIN IONS SPECTRUMID=603 NAME=(+/-)-16-HDoHE (LMFA04000031) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2278 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=102 55.2244 4878.95166 55.8468 4497.999023 57.0345 50678.25 57.8843 4341.980469 59.0137 468767.375 63.9196 4277.456055 67.0189 5895.28418 67.0553 19380.078125 69.0345 19318.041016 71.0137 33564.5 76.1557 4896.675781 81.0345 9080.457031 81.0709 16166.052734 83.0501 31876.212891 84.8349 4981.22168 91.0552 12960.107422 93.0345 6601.942383 93.0709 20594.810547 95.0502 10102.660156 97.0658 8095.16748 105.0709 12514.076172 107.0502 5349.001465 107.0866 66344.617188 109.0658 67135.3125 111.0814 64571.539062 117.0707 5241.652832 119.0865 18675.296875 121.0659 5224.819824 121.1022 51196.570312 123.0814 41547.84375 125.0922 8698.533203 125.0971 143222.46875 127.0763 6866.894043 131.0864 6702.220703 133.1022 24512.152344 135.0817 8071.743164 135.1179 187453.40625 137.0975 5307.052734 141.0921 5587.984375 147.1179 23458.689453 147.6854 4372.675781 149.0607 5204.894531 149.0969 10895.454102 149.1336 13486.317383 151.1128 33033.546875 152.0834 6149.897461 153.0921 20981.595703 155.1074 7382.470215 159.0816 5666.750977 159.118 13683.920898 161.0974 8884.076172 161.1335 88802.929688 163.0764 42455.304688 163.1129 9329.824219 163.1494 7835.042969 165.1286 9671.700195 167.1078 10750.333984 173.1336 22688.105469 173.475 24040.388672 175.1493 23937.382812 177.0922 20811.570312 177.1287 15129.907227 179.0089 4476.826172 179.1077 20920.068359 179.1441 6244.433594 180.5044 4923.384766 181.1232 13024.914062 185.6542 4749.633789 186.168 5303.937988 187.1494 9122.345703 189.1648 570723.3125 191.1083 9053.339844 191.1444 5489.708008 193.1235 8873.155273 193.16 6863.685547 195.1386 12103.081055 203.1443 9180.448242 205.1234 14959.455078 207.1391 19674.849609 212.2085 4524.017578 215.1441 43876.824219 217.1232 18166.650391 217.16 13969.821289 219.1391 16251.384766 227.1805 33203.679688 229.1602 15831.361328 231.1397 6529.060547 233.1547 1857784.125 235.1701 23727.621094 243.1392 9684.914062 243.2123 12210.068359 245.192 7471.343262 255.2114 4625.939941 261.1496 68778.039062 281.2276 167377.140625 285.152 5234.578125 299.2011 8624.286133 299.2381 143351.03125 315.233 17771.884766 325.2174 134224.203125 343.2281 602055.3125 353.6126 4239.029785 END IONS BEGIN IONS SPECTRUMID=604 NAME=(+/-)-17-HDoHE (LMFA04000032) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=70 59.0137 179213.59375 61.6465 7998.541992 64.8687 7255.397461 67.0553 12572.078125 69.0345 15230.450195 70.6546 7793.376465 71.0137 8717.001953 81.0708 8983.195312 83.0501 12678.930664 93.0708 21544.621094 95.0502 20090.623047 97.0657 29034.5 105.0709 10867.100586 106.0422 15213.041992 107.0864 37999.136719 109.1022 10541.816406 111.0814 67782.125 117.0708 17384.878906 119.0501 25273.535156 119.0865 35196.34375 121.0658 122793.875 121.1021 71896 123.0811 7421.513184 127.7122 7802.461426 129.0705 7798.746582 131.0867 16382.018555 133.1021 65100.683594 135.1178 42284.1875 137.0971 13351.500977 145.1022 14774.765625 147.0816 12978.902344 147.1124 9407.326172 147.1179 141039.1875 149.1334 16139.993164 153.7078 7938.262207 154.6657 6560.15332 159.1176 13306.544922 161.1338 25241.003906 163.0761 9178.511719 167.1078 30816.234375 173.1335 110301.671875 173.4694 36747.921875 173.4783 15133.520508 175.1493 30463.703125 185.1339 8457.165039 187.1486 14642.820312 189.1649 22508.472656 199.1494 10093.289062 201.1649 406686.9375 201.4877 7032.78418 203.1811 8930.922852 207.1396 8706.796875 216.6052 6889.490234 219.1391 7801.538574 227.1446 13044.163086 227.1805 70851.359375 229.1598 81865.171875 231.1401 12970.901367 243.0538 8587.732422 245.1547 235719.5 247.1705 33964.570312 255.1385 11544.188477 273.1501 36538.929688 274.1576 85239.90625 281.2276 394985.96875 299.2383 64357.226562 325.2174 162456.21875 333.9519 8015.73877 343.2049 15614.074219 343.2281 256290.890625 END IONS BEGIN IONS SPECTRUMID=605 NAME=19,20-DiHDPE (LMFA04000043) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=83 53.9535 46873.503906 55.0188 81305.71875 57.0345 2251067.25 58.006 297670.71875 59.0138 1777633.75 59.0502 131297.828125 61.4379 49972.074219 61.9126 47733.070312 67.0553 100569.210938 69.0346 52297.886719 71.0138 185679.078125 71.0502 488396.84375 73.0295 71998.5625 73.3327 46178.84375 82.429 46298.496094 83.0503 106232.546875 83.6382 44445.691406 85.0268 60251.40625 85.0295 734560.25 87.0451 5475014 93.0709 73712.84375 94.0285 50847.8125 97.0659 225586.65625 101.0608 368473.34375 105.071 74442.53125 107.0866 270586.28125 117.0708 55703.03125 119.0865 55076.769531 121.1021 238033.265625 123.0814 104616.625 123.118 52543.492188 133.1022 295166.65625 135.1178 176124.46875 141.0312 54719.945312 143.0865 55725.652344 147.1179 203850.109375 149.0966 61321.179688 149.1334 154535.9375 153.092 73242.070312 153.8452 50095.605469 159.1179 72602.484375 161.1335 127599.359375 163.0764 209811.28125 163.1487 56093.109375 167.1078 58780.675781 173.1334 75586.132812 173.4641 56436.351562 173.4725 334935.40625 175.1492 436148.3125 177.0922 56142.140625 187.1492 107211.6875 189.1653 85798.257812 195.1389 138929.75 201.165 184108.859375 203.1811 76515.65625 207.1389 52393.1875 217.1226 50774.410156 227.1805 89532.421875 229.1961 3379932.5 235.1711 49925.980469 241.1961 541762.8125 255.1756 102622.46875 259.1699 48067.429688 259.2071 124072.164062 262.6036 49417.449219 271.171 77495.476562 273.1859 5832860.5 275.2011 55964.867188 281.2274 842399.625 283.1915 125750.992188 285.1862 555566.875 287.2026 63668.394531 296.134 45514.132812 299.2379 412117.1875 303.1965 483119.875 306.3541 46851.605469 317.2481 78023.859375 325.2171 602146.4375 335.5221 51468.988281 343.2047 95896.679688 343.2277 1564933.375 359.223 72365.632812 361.2383 10326047 END IONS BEGIN IONS SPECTRUMID=606 NAME=19(20)-EpDPE (LMFA04000038) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=99 50.1546 4317.568848 50.609 4527.850098 52.6928 4531.986816 55.0189 12551.915039 55.4027 4570.566895 57.0345 133106.65625 59.0138 243244.53125 61.5583 4143.52832 65.0397 6090.477051 67.0553 12624.433594 69.0346 8993.761719 69.333 4517.999023 71.0138 19727.820312 71.0502 205120.109375 81.0346 8249.987305 81.071 7674.541016 83.0502 19959.775391 85.0659 11005.797852 87.0452 11455.636719 87.874 4671.478027 90.6582 5306.812988 91.0553 11331.407227 93.0709 21574.382812 95.0503 12304.239258 97.0659 77449.570312 105.071 22168.617188 106.0425 5466.95166 107.0502 6966.700684 107.0866 80973.765625 109.0659 8640.441406 109.1022 4719.439453 111.0815 9957.293945 115.0552 11129.267578 116.029 4800.337402 117.071 18530.595703 119.0866 31895.792969 121.0659 12820.107422 121.0977 6935.558594 121.1022 71476.054688 123.0815 42765.222656 125.097 6917.491211 129.86 4948.480957 131.0868 8804.830078 133.1022 92353.25 135.0817 7306.935059 135.1179 56426.652344 137.0971 10396.383789 141.0708 4904.195801 143.0866 12983.447266 145.1022 16876.865234 147.0815 8464.701172 147.118 48800.585938 149.0972 9571.101562 149.1336 20848.212891 149.5702 4566.095215 153.0924 8618.988281 155.0867 5550.484863 159.118 33653.5625 159.626 4888.132324 161.1336 32920.140625 163.0764 14345.717773 163.1498 8887.279297 165.1279 5212.970215 173.0969 4798.946777 173.1337 28371.761719 173.4673 6788.947266 173.4746 10014.59668 175.1127 5818.171875 175.1493 26993.720703 177.0921 5195.32959 181.1235 5489.34668 185.1339 7641.404297 187.1492 62384.050781 189.1649 20235.333984 193.1603 5774.507812 199.1492 8055.20459 201.1646 5280.001953 207.1391 20240.947266 213.1646 9213.501953 215.1807 10461.268555 217.1228 5137.141602 227.1805 49546.4375 233.1557 6730.916504 241.1962 181312.265625 243.2114 5219.873047 245.1551 4920.791992 245.1911 28941.681641 247.1702 6500.458008 255.176 10436.777344 259.1704 4963.316406 265.1815 7767.038086 271.1706 13796.007812 281.2274 191219.34375 285.1861 64328.09375 287.2019 19811.257812 299.2379 195373.640625 325.2173 75849.0625 332.5339 5832.008789 343.2277 125541.835938 END IONS BEGIN IONS SPECTRUMID=607 NAME=20-epi-20-F4t-NeuroP (LMFA04010134) SMILES=C(CC/C=C\C/C=C\C/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18+,19-,20+,21-/m1/s1 ADDUCT=[M-H]- PEPMASS=377.2334 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=112 52.5305 22966.888672 57.0345 98851.265625 59.0138 429685.09375 66.5681 23976.861328 67.0553 32936.726562 69.0346 90539.632812 71.0138 345955.875 71.0502 121526.773438 74.0542 22682.441406 81.0346 61538.070312 83.0502 862514.5625 85.066 43148 91.0554 102912.757812 93.0709 70323.03125 95.0503 64309.175781 97.0658 135666.75 105.0709 92751.679688 106.0424 39454.011719 107.0866 133544.484375 108.0581 37782.945312 109.0659 292283 110.696 27088.34375 111.0815 125181.453125 113.0973 30795.447266 115.8046 23944.691406 117.0709 32934.859375 119.0505 46583.066406 119.0866 86329.648438 121.066 48068.335938 121.1021 76189.515625 123.0815 378061.59375 125.0971 82687.75 131.0866 118281.15625 133.1023 149136.203125 134.0737 45628.152344 135.0816 95587.179688 135.1179 162692.90625 137.097 86928.078125 138.0688 128507.289062 139.0768 36459.167969 141.092 144514.6875 143.0867 32318.435547 145.1021 66023.828125 147.0817 42623.839844 147.1178 139570.59375 149.0971 175043.171875 149.1338 35545.09375 151.1129 105595.632812 153.0922 42550.683594 159.0822 26286.009766 159.1178 61502.851562 160.0896 63154.421875 161.0974 55110.75 163.0766 39950.832031 163.1129 83308.125 165.1286 50193.726562 167.1076 114045.328125 171.1183 38347.707031 173.4682 102012.296875 173.4777 79747.039062 175.1131 42681.230469 175.1485 33340.691406 177.0922 31823.605469 177.1287 43393.621094 179.1077 277481.4375 181.1236 61088.757812 185.0969 32427.240234 185.1335 31572.216797 187.149 41416.652344 189.1279 49417.277344 191.1079 53485.640625 193.1231 74350.867188 195.14 32439.048828 203.1439 35581.824219 207.1391 40779.960938 213.1648 91660.625 215.1802 42671.136719 217.1597 53601 225.1655 36018.789062 231.1758 184384.796875 237.1503 43549.3125 239.1804 223973.875 243.1763 52714.132812 243.2118 53532.710938 247.1701 232014.546875 253.1955 52428.777344 253.4218 27367.164062 257.1544 94775.867188 257.1912 129905.164062 259.1704 193504 271.2068 243359.984375 273.1856 50502.8125 275.1652 300405.5625 279.2119 231309.46875 283.1704 281505.09375 285.1854 40768.382812 287.1659 49223.019531 287.2017 236253.203125 289.2171 154786.625 297.186 114398.242188 297.2224 181359.8125 301.1809 313587.5 303.1974 27872.607422 305.2122 240199.84375 313.2162 44005.082031 315.1964 646205.125 321.1824 29155.138672 323.2014 495637.0625 333.2069 292734.96875 341.2122 551492.4375 359.2227 435447.6875 377.2332 9560927 END IONS BEGIN IONS SPECTRUMID=608 NAME=20-F4t-NeuroP (LMFA04010138) SMILES=C(CC/C=C\C/C=C\C/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19+,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=377.2334 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=152 53.4161 7428.683105 55.0188 13009.637695 55.2831 7265.630371 57.0345 46367.820312 58.8422 6474.541504 59.0123 13788.069336 59.0138 210564.28125 59.8576 7134.140625 63.3199 7488.756348 65.0396 15388.891602 65.2951 7611.714355 67.0553 14917.055664 69.0346 49263.90625 71.0138 225123.390625 71.0502 93945.367188 76.6819 8203.605469 80.0267 7200.037598 81.0345 35877.765625 82.5101 7961.431641 83.0502 474166.84375 85.0659 21665.890625 91.0552 45807.144531 91.058 8531.888672 93.0345 19643.349609 93.0709 31493.550781 95.0502 50494.324219 97.0659 60459.855469 105.071 41408.199219 106.0423 14272.106445 107.0502 24159.300781 107.0866 57555.066406 108.0581 13775.811523 109.0659 136384.671875 111.0815 62895.714844 113.0971 18613.789062 119.0501 19013.068359 119.0866 42511.480469 120.0581 10818.5 120.9138 7287.10498 121.0659 30213.259766 121.1023 29498.615234 123.0815 237363.234375 125.0602 9941.21582 125.0971 46373.640625 128.2459 7137.979004 129.1835 7376.134766 131.0865 50413.042969 133.0662 7903.188477 133.1022 70600.257812 134.0737 30694.691406 135.0816 53186.84375 135.1179 115896.796875 137.0972 56143.820312 138.0686 65010.695312 139.0764 10946.120117 139.113 11074.075195 141.0921 104654.171875 143.1077 28391.394531 145.1023 28326.166016 147.0818 22519.992188 147.1179 100701.523438 149.0972 112217.414062 149.1336 23452.84375 151.1128 57918.769531 153.0921 34243.398438 155.1075 10205.124023 157.1022 19323.041016 159.0814 9737.886719 159.1178 42049.566406 160.0894 28043.066406 161.0972 32474.736328 161.1335 17262.771484 163.0763 18408.222656 163.1129 41948.050781 165.1285 13152.97168 167.1077 66998.070312 169.1237 13652.404297 171.1176 21418.535156 173.0969 12136.90918 173.4714 55381.757812 175.1127 15856.750977 175.1492 27962.738281 177.0922 50537.996094 177.1283 18516.460938 179.1078 127088.148438 179.1432 8138.280273 181.1233 25852.404297 183.118 10086.291016 185.1336 35856.039062 186.1048 9854.067383 187.1491 29127.326172 188.121 9662.208984 189.0922 9383.931641 189.1288 19948.041016 191.1079 42489.726562 191.1439 15914.117188 193.1233 56953.640625 195.1398 12894.250977 199.1489 13268.149414 201.1283 20810.638672 203.1443 21643.089844 203.1808 12000.612305 211.1503 13255.913086 213.1647 46991.175781 215.1445 15708.455078 215.1809 20133.113281 217.1598 32494.664062 225.1648 23074.630859 231.1755 131432.9375 233.1543 10322.498047 233.7747 8334.818359 237.1498 14384.865234 239.1805 145879.796875 241.1956 14575.179688 243.1753 31003.582031 243.2119 43368.3125 245.1555 10021.382812 246.9833 7982.168945 247.1703 84902.71875 253.1961 52819.433594 257.1547 43343.8125 257.1914 52735.246094 259.1703 87823.382812 259.2078 8253.461914 269.155 17500.566406 269.1904 9607.735352 271.2067 141755.671875 273.1863 17154.414062 275.1651 128149.796875 277.1809 13792.618164 279.2119 122901.992188 283.1703 154791.375 285.1862 27212.300781 287.1647 28399.314453 287.2016 129134.3125 289.217 53097.773438 297.1859 61360.78125 297.2054 11410.416016 297.2226 89809.632812 301.1809 146444.3125 303.1979 10791.867188 305.2122 110256.015625 313.2171 26041.044922 315.1965 306095.65625 315.231 17077.748047 323.2015 275514.59375 331.8087 8162.275391 333.207 160081.5625 341.212 251285.296875 359.2227 212083.796875 365.2198 7512.61377 377.2332 4398055 END IONS BEGIN IONS SPECTRUMID=609 NAME=(+/-)-20-HDoHE (LMFA04000033) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=70 55.5496 11538.918945 57.0345 24891.037109 59.0137 637998.375 61.4321 12192.03418 67.0553 24427.052734 69.0345 65254.128906 71.0137 48378.640625 79.5014 11159.318359 81.071 25960.158203 82.605 11329.920898 83.0501 38656.605469 91.0552 25465.626953 93.0708 35541.140625 95.0503 20126.701172 97.7023 9783.724609 106.0423 20579.003906 107.0866 41331.917969 109.066 16543.324219 109.1022 38316.3125 117.0715 12745.763672 119.0501 67285.890625 119.0866 45883.839844 121.0658 436810.8125 121.1021 51072.605469 123.1178 16714.890625 129.0043 11092.777344 131.0867 14497.577148 133.0659 19887.4375 133.1022 81026.984375 135.0815 165399.921875 135.1178 146791.546875 137.0971 224062.234375 137.2342 11561.688477 145.1023 25525.587891 147.1179 59477.761719 149.1336 38835.734375 151.1127 14446.885742 152.0842 18125.068359 153.092 3633276.75 159.1177 33210.042969 161.1335 1257200 161.8836 11278.916016 163.0764 109439.46875 163.1489 23428.501953 165.5399 11966.416016 173.1334 30102.195312 173.4679 41409.882812 173.4776 42815.457031 174.845 11707.611328 175.1493 59499.710938 178.5058 11931.869141 179.1084 12854.974609 181.087 789043.1875 189.1284 68820.335938 189.1649 95829.78125 190.1362 203098.328125 191.1441 29362.052734 197.1182 18033.695312 205.16 16711.972656 222.6468 11436.816406 227.1805 179708.375 243.2124 16792.585938 245.1908 14092.96582 247.1703 14721.776367 281.2276 947773.8125 299.2382 156930.25 315.2323 18726.132812 322.809 11830.318359 325.2174 248350.046875 343.228 332737.1875 END IONS BEGIN IONS SPECTRUMID=643 NAME=13,14-dihydro-15-keto-PGE2 (LMFA03010031) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=6.01 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=52 57.0345 350000 59.0137 160000 67.0552 41000 80.0266 30000 81.0345 88000 83.0501 61000 85.0658 24000 93.0345 36000 95.0501 54000 97.0657 28000 106.0424 71000 107.0501 54000 109.0658 680000 111.0815 60000 113.0971 1200000 121.0658 230000 123.0814 53000 125.0606 30000 133.0658 28000 135.0815 100000 137.0971 160000 147.0816 28000 149.0972 24000 157.1021 25000 161.0608 34000 161.0972 65000 162.1049 27000 163.1128 370000 173.0971 56000 175.1128 1100000 177.1286 22000 183.1026 32000 185.1184 44000 187.113 28000 189.092 27000 189.1284 45000 191.1441 340000 195.1027 52000 204.1156 280000 206.1312 200000 207.1027 330000 209.1183 64000 217.1235 140000 219.1026 110000 221.1183 64000 235.134 600000 235.1701 35000 271.2069 82000 289.2175 44000 315.1967 380000 333.2073 4300000 351.2174 25000 END IONS BEGIN IONS SPECTRUMID=610 NAME=(+/-)-4-HDoHE (LMFA04000024) SMILES=C(CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=61 55.0188 31776.041016 57.0345 149491.125 59.0138 15108.443359 66.5425 9410.34375 67.0554 28169.039062 69.0345 45281.140625 71.0502 1096062.125 72.834 9986.525391 73.0294 28890.460938 78.9974 10828.669922 83.0502 103091.398438 89.6542 11413.266602 90.4629 9952.587891 91.0553 13155.493164 93.0709 58531.554688 95.0502 22256.03125 97.0295 91956.242188 97.0658 89223.898438 101.0244 2128561 105.0712 16091.654297 107.0866 62900.0625 109.0659 26882.755859 109.1023 19515.544922 110.0373 11188.805664 111.0815 20758.371094 115.04 503419.5625 119.0866 30584.886719 121.1023 127153.429688 122.3987 10134.807617 123.0814 46075.613281 127.04 46843.898438 131.0866 16214.248047 133.1022 502701.3125 135.1179 186773.15625 137.0973 19646.498047 145.1022 14138.461914 147.1178 39644.367188 149.097 18228.775391 149.1335 61959.128906 153.0556 16042.705078 161.1335 64671.8125 163.1493 17449.150391 167.0714 21122.644531 173.1335 164112.5625 173.4717 61641.671875 175.1491 54224.691406 187.1493 15488.615234 189.1649 49062.324219 191.1531 10225.798828 204.7035 11418.324219 215.1803 41353.0625 217.196 21324.615234 227.1805 60621.863281 241.1962 115011.539062 243.2113 34180.316406 271.2413 11517.470703 281.2274 648926.125 299.2379 161996.9375 324.7531 9594.922852 325.2172 122773.171875 343.2278 465439.90625 END IONS BEGIN IONS SPECTRUMID=611 NAME=4-oxo DHA (LMFA02000484) SMILES=C(CCC(=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H30O3 INCHI=InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ ADDUCT=[M-H]- PEPMASS=341.2121 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=86 51.1642 9886.208984 55.0188 14011.492188 57.0344 44335.210938 65.0396 22354.384766 65.6032 9666.556641 67.0552 28127.673828 69.0345 333845.75 71.0501 250413.34375 81.0345 25684.847656 83.0501 31749.363281 91.0554 12133.772461 93.0345 16298.057617 93.0708 115630.796875 95.0501 103354.984375 95.0865 16971.337891 97.0294 35404.144531 97.0658 145996.921875 99.0087 42511.1875 102.3235 9806.021484 105.071 20658.599609 107.0502 18583.039062 107.0865 119358.476562 109.0658 98726.75 109.1023 9497.020508 109.299 8420.449219 109.9855 8894.736328 113.0243 20764.332031 115.04 364683.96875 119.0867 19765.748047 121.0659 23456.335938 121.1022 172691.171875 123.0814 85986.65625 127.0399 18251.677734 133.0661 11784.823242 133.1022 79006.671875 134.0735 19753.501953 135.0451 9271.453125 135.0815 39107.476562 135.1178 171174.09375 137.0971 40362.628906 139.0399 25150.914062 141.0555 23237.257812 145.0661 13267.34668 147.0814 79209.859375 147.1178 92496.828125 147.9663 8188.910645 149.0971 187562.671875 149.1334 38797.929688 151.1133 12395.139648 153.0559 33748.839844 161.0971 22972.503906 161.1335 94908.78125 163.1129 20197.136719 165.0555 9658.337891 167.0715 15358.035156 171.1178 12184.230469 173.1335 75638.835938 173.4674 18603.529297 173.4762 44780.71875 175.1127 18087.388672 175.149 39506.480469 187.1124 9683.310547 187.1406 9918.259766 187.1492 146061.421875 188.1204 10712.601562 189.1285 21891.115234 189.1649 78696.78125 193.0872 10498.226562 194.4543 10749.946289 201.1648 55986.316406 202.9512 8395.178711 213.1649 107599.40625 214.5819 9287.438477 215.1805 146458.578125 215.4493 8567.079102 217.1598 10804.828125 227.1451 8862.373047 241.1962 173219.9375 269.0828 10009.611328 269.1919 10609.236328 279.2118 73292.375 295.2059 9458.297852 297.2225 365245.28125 303.8 9486.706055 323.2016 20073.011719 341.2123 186751.75 END IONS BEGIN IONS SPECTRUMID=612 NAME=5-epi-5-F2t-IsoP (LMFA03110038) SMILES=C(CCC[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CCCCC)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16-,17+,18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=69 52.1094 27624.675781 54.1956 28555.851562 57.0345 124037.265625 59.0138 1390703 69.0345 101770.429688 71.0138 591905.8125 71.0502 30617.259766 72.3103 25229.259766 72.3126 29548.419922 74.2725 29105.367188 83.0502 138770.40625 84.0771 24735.140625 85.0657 41441.695312 90.6964 25220.048828 95.0501 32126.470703 96.96 62568.226562 97.0657 40443.988281 108.0583 54930.914062 109.0658 99144.046875 111.0814 26679.919922 113.1306 30861.044922 115.04 3054111.25 119.0502 58164.746094 121.0659 90325.757812 122.5004 29999.154297 123.937 27031.814453 127.1127 33979.851562 129.0557 91281.304688 134.0735 40627.859375 137.0973 52335.515625 147.0816 47942.140625 147.118 33323.691406 149.1337 33314.203125 151.1127 49423.550781 152.2892 26841.570312 153.1284 152590.59375 155.1441 61214.25 162.1051 52440.703125 163.1129 29690.578125 163.1492 41751.269531 167.144 59842.507812 173.4674 70094.585938 173.4767 103983.757812 175.1493 178950.765625 179.1442 94660.25 193.1598 359076.34375 201.1648 285471.21875 203.1801 35031.199219 205.1598 53968.242188 217.1964 52183.15625 219.1756 426652.59375 227.1808 49483.308594 229.1962 153921.46875 231.1753 35081.003906 245.1913 78177.828125 247.2067 603689.875 255.2119 220380.875 261.1867 52633.015625 263.2017 632296.25 265.2174 30774.609375 273.1861 143625.453125 273.2225 462008.09375 289.2174 55603.464844 291.1966 601966 299.2017 291301.21875 309.207 820047.6875 317.2121 652577.5 335.2228 1394372.25 353.2334 9837485 END IONS BEGIN IONS SPECTRUMID=613 NAME=5-F2t-IsoP (LMFA03110039) SMILES=C(CCC[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CCCCC)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16+,17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=76 57.0345 107416.65625 59.0138 1161731.875 69.0346 49216.824219 71.0138 490892.4375 71.0503 31234.628906 75.2169 23791.644531 76.0541 25578.759766 81.6694 22853.601562 82.5031 24360.152344 83.0502 92853.054688 85.0659 36200.859375 85.8588 27401.519531 87.0451 35351.449219 87.3399 25436.617188 95.0502 27611.140625 96.96 73618.695312 106.0426 36637.867188 108.058 47335.472656 109.0659 77954.109375 110.6072 30079.533203 111.0816 42850.789062 115.04 2896736.25 116.3003 23484.537109 117.0759 25090.021484 119.0503 68113.945312 121.0658 42029.734375 123.0819 25634.699219 129.0559 60015.496094 134.0742 32821.449219 137.0973 47401.472656 137.1337 24285.101562 141.0556 34613.046875 147.0815 39823.5 151.1131 42201.492188 153.1285 139748.390625 155.1081 35748.609375 155.1442 58972.039062 156.6123 21889.404297 161.0374 23081.207031 161.0973 28862.318359 162.1048 24167.523438 163.1131 24642.125 163.1493 32260.933594 167.1443 54095.074219 173.4755 136914.734375 175.1125 29779.919922 175.1491 194889.75 177.129 34690.445312 177.1642 29922.125 179.1443 85784.484375 187.7596 32215.009766 193.1598 389144.0625 194.1901 25970.841797 201.165 281538.375 205.16 51200.46875 208.1806 24322.8125 217.1962 31569.527344 219.1754 469693.21875 227.1805 44378.03125 229.196 142348.53125 245.191 117534.085938 247.2066 526429.75 255.2118 248848.484375 261.1851 38724.5 263.2016 456195.28125 271.2074 28566.537109 273.186 110646.226562 273.2225 443555.625 289.2169 69510.78125 291.1965 536580.125 299.2017 221637.328125 309.207 691224.125 317.2121 615400.125 335.2043 19018.720703 335.2228 1500206.375 353.2333 8046500 END IONS BEGIN IONS SPECTRUMID=625 NAME=9-keto-9-L1-PhytoP (LMFA02030081) SMILES=O=C(CCCCCCCC(=O)O)/C=C/C1CCC(=O)C=1CC FORMULA=C18H26O4 INCHI=InChI=1S/C18H26O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12H,2-9,11,13H2,1H3,(H,21,22)/b12-10+ ADDUCT=[M-H]- PEPMASS=305.1758 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=66 51.1601 51889.589844 54.5643 46266.179688 54.7794 59017.183594 57.0345 586250.3125 59.0138 70804.703125 61.7614 52890.496094 69.0347 68507 77.993 56370.71875 80.027 105371.132812 83.0502 80627.289062 93.0345 55948.332031 95.0501 117776.117188 95.6836 53553.082031 97.0658 316560.125 106.0424 5888599.5 107.0502 1647204 107.0867 91277.429688 109.0659 601642.6875 117.0709 72043.703125 117.6575 51004.082031 119.0502 323451.21875 120.0577 101535.726562 121.0659 152360.765625 123.0815 588666.0625 125.061 88325.273438 125.0972 1627626.875 133.0658 155617.46875 135.0815 13832694 137.097 116343.453125 139.1129 205042.03125 141.1284 149350.78125 143.9324 51832.777344 147.0452 366683.5625 148.053 114866.132812 149.0973 62280.164062 150.0682 54046.117188 159.0818 58251.84375 161.0608 1294322.625 162.0687 121791.023438 164.0842 284044.46875 165.0923 215947.609375 173.4738 306276.4375 175.0763 132471.734375 175.1129 221159.71875 176.0841 128848.515625 177.0921 253400.859375 179.1075 193214.984375 183.1026 1024271.6875 185.1183 5358115.5 195.1027 534843.9375 197.1183 1828643.5 207.1023 83848.546875 209.1188 188793.65625 211.1336 108489.171875 221.1184 55981.085938 232.1465 231718.125 235.1345 167712.171875 243.1756 229573.25 258.1258 291191.15625 260.4671 51104.855469 261.1859 219973 263.1656 126846.09375 269.1547 399912.59375 276.1366 82531.984375 287.1652 3121603.25 305.1758 18114786 END IONS BEGIN IONS SPECTRUMID=629 NAME=8-epi-8-F3t-IsoP (LMFA03110359) SMILES=C(CCC/C=C\C[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2178 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=70 54.1401 29827.927734 57.0345 47664.195312 59.0137 231357.859375 69.2774 28832.681641 71.0138 158007.3125 76.8524 32913.839844 80.5622 31336.029297 83.0502 56304.003906 91.0553 33193.945312 93.0346 76324 107.4929 31261.023438 109.0658 458186.78125 110.0372 2101475.5 111.045 55092.472656 111.0814 695996.9375 113.0973 35245.214844 118.6516 31390.294922 118.9047 29878.248047 119.0503 34707.042969 119.0864 37453.613281 121.0657 31333.167969 121.1021 53957.40625 123.0815 234442 125.0971 49193.898438 127.0763 4003654.5 130.4911 34972.296875 133.1022 292129.625 135.1178 32549.175781 136.0528 172990.765625 137.0607 62479.757812 137.0972 130984.554688 149.0972 68237.03125 150.055 36317.039062 151.1128 192904.09375 155.0713 1609292 159.1179 763285 161.0971 662291.8125 161.1341 49625.949219 163.1126 97831.898438 171.1026 109567.140625 173.4731 203859.15625 175.113 44502.835938 177.1284 383927.96875 179.1077 402617.71875 180.116 49233.035156 187.113 65699.9375 191.1445 67154.257812 195.1025 136244.6875 199.1495 34798.554688 205.1235 89451.671875 215.1808 58085.882812 217.1598 53716.292969 217.1964 55973.5625 227.1806 91892.023438 229.1392 32173.126953 238.1222 46125.152344 245.1914 181135.265625 253.1962 290297.3125 261.186 258540.296875 271.1699 46005.59375 271.2068 214812.046875 287.2019 38813.078125 289.1809 344726.1875 297.186 403991.59375 304.3549 32632.673828 307.1915 643418.625 315.1967 601639.0625 333.2072 1524121.5 343.1946 35216.910156 351.2179 10176405 END IONS BEGIN IONS SPECTRUMID=614 NAME=5-F3t-IsoP (LMFA03110352) SMILES=CC/C=C\C/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b4-3-,7-6-,13-12+/t15-,16+,17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=87 57.0018 8311.541016 57.0345 45550.710938 59.0138 418567.75 59.798 7568.216797 64.0929 7795.049316 69.0345 33495.21875 71.0138 172998.015625 71.0502 11600.108398 76.7752 8163.461426 78.3936 7909.321289 81.0345 10426.59082 82.0012 8184.301758 83.0478 11738.670898 83.0502 65613.304688 84.5998 7217.952637 85.066 23727.208984 91.0554 21026.015625 95.0502 23135.162109 95.0866 9624.511719 97.066 8308.6875 100.2506 8248.645508 106.0424 11369.021484 107.0502 8470.604492 108.1654 7703.78125 109.0659 65801.445312 111.0819 7343.241699 115.04 1003156.625 119.0504 14304.091797 121.0661 19399.236328 123.0818 10768.013672 125.2307 7718.15332 129.0557 62715.011719 133.0662 8870.704102 134.0736 21647.890625 135.0816 20386.324219 137.0972 31774.464844 141.0556 35256.054688 145.1021 24058.779297 147.0817 20765.744141 147.1181 8781.454102 149.0971 29521.517578 150.5245 8232.417969 151.1124 14468.525391 153.1289 12174.27832 153.4809 8329.606445 159.0815 10580.310547 161.0973 15449.630859 161.1337 11474.685547 162.1047 11743.526367 163.1128 23470.544922 163.1489 8940.12207 165.1284 11141.362305 173.1337 58970.105469 173.4685 25677.390625 173.4773 14011.37793 175.113 8634.505859 175.1492 20555.378906 177.1282 20388.21875 181.087 15511.188477 183.708 7580.068359 189.1283 11208.143555 189.1645 11217.775391 191.1442 96295.296875 199.0978 13515.829102 199.1492 89979.242188 201.1652 14320.249023 203.144 11844.942383 215.1798 17653.751953 217.1598 142395.25 217.1962 14699.758789 222.4745 9721.760742 227.1806 49717.121094 243.1754 19128.490234 245.1911 165937 248.9717 8002.006836 253.1962 84428.367188 261.186 85628.007812 271.1706 27319.28125 271.2068 161918.734375 287.2011 9081.035156 289.1809 133704 297.1859 59932.972656 307.1915 176163.25 315.1966 163057.859375 333.1841 9858.374023 333.207 360880.4375 351.2177 1686919.125 END IONS BEGIN IONS SPECTRUMID=615 NAME=7,8-DiHDPE (LMFA04000039) SMILES=C(CC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(23)21(24)18-15-13-16-19-22(25)26/h3-4,6-7,9-10,12-15,20-21,23-24H,2,5,8,11,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,14-12-,15-13- ADDUCT=[M-H]- PEPMASS=361.2385 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=60 57.0345 144996.921875 58.006 1190275.375 59.0123 108335.960938 59.0138 1412958 68.5619 74320.703125 71.0138 146729.640625 72.9931 484842.96875 73.0294 3359393.25 81.5326 76364.960938 83.0503 92115.492188 91.0553 149737.171875 95.0501 294626.1875 97.0625 121793.703125 97.0658 1883883.375 99.0452 124121.71875 99.0815 162740.265625 102.5899 58692.472656 107.0503 145406.8125 107.0867 246715.875 108.7289 72405.351562 109.0659 3684999 109.1023 141744.1875 111.0452 67523.445312 111.0816 104269.507812 113.0608 6695974.5 121.0657 125744.90625 121.1023 276516.5625 124.1395 81506.914062 125.0608 423700.71875 127.0764 3879269.25 127.6448 64756.25 133.1028 74557.867188 135.1179 902021.25 141.0557 1455958.75 141.0921 106167.71875 143.0715 319378.53125 147.1179 201625.5625 152.5922 71642.054688 153.0558 595924.8125 161.1335 189865.65625 163.1488 130696.429688 171.0663 2970856 173.1336 95598.9375 173.4708 384241.5 188.5832 75822.070312 189.1649 2716839 201.1649 150231.921875 206.7113 78859.101562 219.1755 284755.28125 227.1798 129785.875 230.1675 197673.453125 241.3531 78649.367188 245.1908 112262.335938 247.1698 126112.6875 281.2275 819178.9375 299.2382 479881.21875 323.2571 69062.914062 325.2166 204447.375 343.2279 1111105.25 361.2383 11541916 END IONS BEGIN IONS SPECTRUMID=616 NAME=7(8)-EpDPE (LMFA04000034) SMILES=C(CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21(25-20)18-15-13-16-19-22(23)24/h3-4,6-7,9-10,12-15,20-21H,2,5,8,11,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,14-12-,15-13- ADDUCT=[M-H]- PEPMASS=343.2278 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=67 50.9302 4526.703613 50.9611 4923.809082 55.0189 5662.153809 55.2843 5050.645508 57.0344 23497.726562 59.0137 72090.445312 61.2805 5096.734863 61.9883 4213.564453 62.5655 4529.563965 66.9861 5630.689941 67.0553 8802.573242 69.0346 14899.445312 71.0139 7198.88623 81.071 9257.475586 82.5713 4423.036133 83.0501 10971.613281 84.8435 4750.427246 91.0552 38410.585938 93.0344 14046.901367 93.0709 8388.196289 94.6393 4816.700684 95.0501 29619.476562 95.0865 12167.431641 97.0657 18703.416016 107.05 20186.242188 107.0865 30494.128906 109.0658 611844.3125 109.1022 23217.75 111.0816 12258.568359 113.0607 276503.9375 115.7651 4919.457031 119.0502 8929.337891 119.0865 13503.157227 121.0658 59812.011719 121.0986 4517.1875 121.1022 47627.058594 123.0814 10656.192383 133.1021 23147.810547 135.1179 229874 141.0557 76747.875 147.1178 25725.121094 149.1338 12190.765625 151.5891 4732.326172 157.0871 12184.589844 160.3573 5162.375 161.1334 22804.611328 173.1334 18387.123047 173.4745 11884.327148 175.1492 25123.150391 175.6237 4741.699219 183.1022 9555.678711 183.5413 4937.742188 189.1648 195754.484375 201.1649 52848.695312 203.1801 6795.799316 217.1602 8973.644531 220.4478 4934.76709 227.1803 15835.143555 230.1678 18813.630859 243.1758 16110.561523 245.1912 33195.859375 281.2276 91701.90625 297.2234 6209.839355 299.2382 46801.34375 325.218 11172.230469 343.2281 39258.570312 352.4384 5245.515137 END IONS BEGIN IONS SPECTRUMID=617 NAME=8-F3t-IsoP (LMFA03110355) SMILES=C(CCC/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=75 51.8263 34258.738281 56.4486 28572.285156 57.0345 57022.636719 59.0138 329950 67.0555 35770.894531 69.0345 58364.546875 71.0138 227183.65625 72.872 35123.492188 83.0501 89460.492188 92.5457 31123.992188 93.0346 69695.734375 95.0502 44285.703125 97.9796 32860.234375 103.155 26757.808594 103.3404 28623.306641 107.0502 72454.875 107.0863 37404.191406 109.0659 531869.4375 110.0373 2557070.5 111.0453 54314.199219 111.0815 763661 115.0555 45288.988281 119.0501 66114.257812 119.0865 61885.800781 121.0658 50526.335938 121.1022 63604.777344 123.0815 302863.90625 125.0972 89931.976562 127.0764 4840398.5 133.1023 376498.15625 135.118 48509.894531 136.0529 239609.84375 137.0606 103512.796875 137.0971 105831.195312 140.7694 34044.214844 149.0972 79431.492188 151.1128 290489.0625 155.0714 2308205 159.1179 1008329.0625 161.0972 684654.4375 161.1335 59591.203125 163.1128 119754.953125 165.1286 32071.857422 167.8307 31978.015625 171.1029 86732.226562 173.4726 188325.09375 177.1286 438066.71875 179.1078 443706.71875 180.1152 74823.25 187.1125 76097.1875 189.1283 42387.820312 191.1442 127027.921875 193.0871 42010.742188 195.1026 121462.203125 205.1235 92916.226562 206.1304 43801.003906 215.1793 45662.09375 217.1599 68649.328125 217.1954 42369.660156 227.1804 78707.5 238.1212 77835.023438 245.1908 233097.9375 249.0922 33763.945312 253.1961 397945.53125 261.186 325333.25 271.1703 68353.664062 271.2068 236181.703125 279.1974 41030.402344 289.1808 484597.78125 297.1859 530749 307.1913 630433.3125 315.1964 657497.5 333.1833 52749.617188 333.2071 1774266.875 351.2177 11194472 END IONS BEGIN IONS SPECTRUMID=626 NAME=2,3-dinor-15-epi-15-F2t-IsoP (LMFA03010253) SMILES=[C@H]1(/C=C/[C@H](O)CCCCC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CC(=O)O FORMULA=C18H30O5 INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15-,16+,17-/m1/s1 ADDUCT=[M-H]- PEPMASS=325.2021 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=73 52.4311 19008.066406 53.8358 19248.193359 53.9438 19051.328125 54.1484 18477.460938 57.0345 75333.828125 62.1222 20920.78125 64.9214 21087.408203 69.0345 57498.949219 69.7141 22482.726562 71.0138 53645.660156 71.2363 18725.589844 77.1697 22271.875 79.4377 19142.144531 81.0345 68793.742188 82.0591 21488.705078 82.1681 20820.496094 83.0502 483578.0625 85.0295 35178.148438 85.9229 21096.308594 91.0554 71505.75 92.094 20242.994141 93.0343 18957.191406 95.0502 105422.625 97.0657 65094.402344 99.0815 580785.3125 107.0501 42134.847656 107.0865 41294.640625 107.9244 21937.042969 108.058 57471.285156 109.0658 45828.933594 111.0776 35093.398438 111.0815 288363.125 113.0972 164414.609375 119.0502 24633.847656 119.0866 344381.5 121.066 26790.945312 135.0812 24923.017578 137.0972 2064533.5 137.1334 42591.332031 139.1127 41130.074219 145.1022 468981.375 146.6179 22373.849609 147.0815 26445.033203 161.0967 28048.5625 163.1129 564974.0625 163.1493 43737.785156 165.1285 248781.828125 166.7908 21248.40625 173.4729 125354.46875 181.1234 85627.117188 183.139 548199.25 184.4694 21466.314453 188.6985 21133.492188 189.1655 23493.326172 191.1443 67406.578125 191.1809 28870.929688 192.3472 21051.316406 195.1391 65715.796875 201.1645 65596.054688 207.1756 36275.214844 209.1547 315818.65625 219.1637 40502.824219 219.1754 630397.3125 227.1798 25031.693359 237.186 4291959 245.1909 110826.539062 245.9959 21713.976562 263.2016 145005.375 281.1758 31716.242188 281.212 44644.09375 307.1919 76398.851562 325.1845 41492.472656 325.202 1014470 END IONS BEGIN IONS SPECTRUMID=618 NAME=(+/-)-8-HDoHE (LMFA04000026) SMILES=C(CC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21(23)19-16-13-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,19,21,23H,2,5,8,11,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,14-13-,15-12-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=38 51.8731 9681.526367 56.7419 10620.644531 67.0553 25128.201172 69.0345 11729.820312 81.0709 27720.751953 82.9939 10732.543945 91.0553 69884.101562 93.0345 23786.746094 93.0708 17327.646484 93.9937 9532.230469 95.0866 27272.412109 95.7919 10824.744141 103.7183 10800.176758 107.0502 41281.617188 107.0867 42792.25 109.0658 1474024.625 109.1022 98151.09375 114.1068 10709.539062 121.1023 35877.628906 125.0972 12740.470703 133.1022 17494.617188 135.1179 667965.5 147.1178 29330.009766 149.1334 15467.242188 161.1337 30062.744141 161.8305 10174.938477 168.0478 10036.975586 172.6664 13113.125977 173.469 22251.896484 173.4765 18454.488281 189.1649 1042588.6875 215.1109 12486.066406 217.1596 16505.865234 243.1755 44311.648438 281.227 72352.9375 299.2381 59231.535156 343.2275 77681.117188 345.8792 10357.15332 END IONS BEGIN IONS SPECTRUMID=619 NAME=9-epi-9-F1t-PhytoP (LMFA02030011) SMILES=C(CCCCCCC[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m1/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=49 55.0189 44225.128906 56.6848 24394.994141 59.0139 42024.75 71.0138 127257.6875 71.0502 221327.421875 71.4742 26541.417969 75.0128 26266.472656 75.1514 27937.482422 90.4327 25075.910156 93.0709 87045.65625 95.0503 26283.765625 97.0659 104584.148438 109.066 67563.851562 111.0815 813544.6875 119.0866 615565.875 120.0901 27243.607422 120.6965 24549.794922 121.1025 36775.808594 121.5669 27074.451172 123.0814 35894.726562 125.0971 93505.023438 127.1128 60493.929688 137.0972 459604.375 143.6299 29146.974609 153.0928 27451.113281 156.5065 28975.957031 171.1027 3552034.75 173.467 61784.246094 173.476 119505.460938 181.1234 182090.203125 193.1233 105558.609375 203.1817 37594.722656 205.1591 28992.384766 218.4454 28829.535156 221.1911 101483.445312 229.196 90881.835938 235.1702 83203.8125 237.1859 978196.75 247.1704 349080.59375 247.2058 50234.496094 247.537 29628.890625 255.1967 77778.960938 263.2015 129357.90625 265.1809 1543722 273.186 1361786.375 283.1915 1775190.125 291.1966 579119.0625 309.2071 1170480.125 327.2176 11331391 END IONS BEGIN IONS SPECTRUMID=620 NAME=9-F1t-PhytoP (LMFA02030012) SMILES=C(CCCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=53 59.0138 43826.484375 66.3089 26525.09375 69.0345 29108.265625 71.0137 140025.4375 71.0501 230902.78125 87.5569 24264.324219 90.8722 28356.966797 93.0708 110273.625 94.9106 31408.515625 97.0658 113905.8125 111.0814 812648.5625 113.7265 25142.539062 119.0865 616176.4375 121.0655 33283.222656 121.1022 68477.148438 125.0972 65454.875 127.1128 61469.203125 127.7562 27367.033203 135.0812 42216.3125 137.0971 520417.65625 148.8842 26673.847656 153.0917 31249.361328 153.099 25460.820312 157.0872 55520.882812 167.1079 57997.054688 171.1026 3696745.5 173.4659 46714.375 173.4748 151580.984375 181.1234 223960.5625 185.1186 65261.972656 187.8721 25355.390625 193.1232 126918.523438 196.8502 26032.451172 221.1912 69134.210938 229.1596 24889.363281 229.1967 85919.492188 235.1707 131446.21875 237.186 1014929.625 247.1704 394476.65625 247.2064 42090.78125 253.1815 27267.263672 255.1967 70979.257812 263.2017 185345.296875 265.1809 1483458 273.1861 1289802.375 276.2876 31300.677734 283.1915 1634288.125 291.1966 692451.0625 301.7811 29361.324219 302.2232 25894.150391 309.1868 39649.75 309.2072 973857.875 327.2178 10024983 END IONS BEGIN IONS SPECTRUMID=621 NAME=9-L1-PhytoP (LMFA02030005) SMILES=C(CCCCCCC[C@H](O)/C=C/C1CCC(=O)C=1CC)(=O)O FORMULA=C18H28O4 INCHI=InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 ADDUCT=[M-H]- PEPMASS=307.1915 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=47 55.1958 42256.253906 56.3903 37981.371094 57.0345 431607.75 59.0138 57496.648438 60.8092 45421.582031 69.0347 91256.265625 76.6352 45581.785156 78.6329 42457.859375 80.0248 44560.488281 80.0267 446026.125 81.0708 50935.875 85.0658 219337.328125 91.8784 42952.621094 97.0659 63819.492188 106.0423 397493.78125 107.0498 42448.382812 109.0659 3382025.5 114.008 41450.617188 115.4694 44810.085938 121.0659 569525 123.0815 497854.0625 125.0972 367904.875 135.0815 944566.375 137.0968 97319.171875 138.6135 44459.648438 139.1128 101488.070312 141.1285 666097.5625 147.3051 50475.632812 149.0971 130600.710938 153.1289 49119.417969 163.0764 71384.109375 164.0843 681057.1875 171.1027 434681.4375 173.473 261768.953125 177.1286 86819.59375 184.1848 45219.328125 184.4875 47444.75 185.1183 15873400 197.1183 3116997.25 201.0703 45705.457031 209.1183 346204.53125 214.8696 48160.699219 219.9793 51764.851562 221.1184 746712.25 245.1909 167919.796875 289.181 2181348 307.1914 17651342 END IONS BEGIN IONS SPECTRUMID=622 NAME=Maresin 1 (LMFA04050001) SMILES=C(CC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)/b4-3-,8-7+,10-6-,13-9-,16-11-,17-12+/t20-,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2228 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=90 57.0345 155305.375 59.0123 24953.384766 59.0138 402529.3125 59.0156 22685.978516 63.9041 12434.888672 67.0552 13640.02832 69.0345 59477.902344 71.0138 49601.890625 72.9248 12494.026367 78.1512 12045.413086 78.7983 13350.05957 81.0346 12513.578125 81.0709 20099.306641 83.0502 87116.453125 91.0552 20110.314453 93.0345 860490.9375 93.071 18190.177734 95.0502 109167.265625 97.0658 38687.4375 105.0712 24246.308594 106.0425 17788.613281 107.0501 49636.371094 107.0867 13959.170898 108.058 52487.148438 109.0659 81094.390625 109.1023 27498.498047 111.0816 38703.023438 113.0608 732831.3125 119.0502 58659.996094 121.066 36916.109375 121.1021 37980.9375 123.0449 42123.546875 123.0815 357265.5 131.0351 23266.941406 133.0658 22478.408203 134.0738 40747.820312 135.0815 82919.140625 135.118 20151.419922 136.0529 79549.179688 137.0607 218253.21875 137.0971 40840.734375 137.3072 12517.012695 141.0557 79665.085938 142.9157 13640.300781 147.0814 32223.519531 147.1176 31525.125 149.0972 78406.359375 151.1128 88234.210938 155.0714 35605.378906 157.0873 29413.716797 159.0813 70433.914062 159.1181 37618.484375 160.0894 40483.175781 161.0971 89904.953125 161.1337 39891.953125 163.1128 35071.808594 173.0971 44825.386719 173.1333 24058.962891 173.473 90328.75 177.1285 466287.25 179.0713 45137.050781 179.108 39362.230469 181.0872 34021.175781 183.1025 40682.636719 187.1127 46988.46875 189.1287 25201.992188 201.1285 20775.152344 201.1649 61085.488281 202.1365 49038.601562 205.0875 15364.057617 205.1235 41212.304688 206.1305 15965.512695 207.1027 102156.460938 217.1596 29985.708984 221.1184 171088.984375 228.1519 194946.59375 231.103 33811.523438 232.1104 136210.828125 243.1755 124379.820312 246.1626 358436.90625 250.121 343750.59375 261.1853 35266.894531 269.1912 22909.916016 278.7493 12993.410156 279.2118 29240.779297 281.3177 13574.179688 297.2224 238685.4375 323.2033 13669.416992 341.212 139169.765625 359.2227 839744.1875 END IONS BEGIN IONS SPECTRUMID=934 NAME=12S-HETrE (LMFA03050036) SMILES=C(CCCCCC/C=C\C=C\[C@@H](O)C/C=C\CCCCC)(=O)O FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h8,10-11,13-14,17,19,21H,2-7,9,12,15-16,18H2,1H3,(H,22,23)/b11-8-,13-10-,17-14+/t19-/m0/s1 ADDUCT=[M-H]- PEPMASS=321.2435 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.6 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=17 160.6 4000 162.7 6000 181 134000 182.35 4000 205.5 4000 209.0636 90000 209.5 8000 209.95 6000 238.7 8000 259.2 6000 292.96 34000 300.7 8000 301.1 14000 302.75 18000 303.31 104000 320.6 26000 321.2369 370000 END IONS BEGIN IONS SPECTRUMID=630 NAME=13-F4t-NeuroP (LMFA04010090) SMILES=C(CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-18-19(21(25)16-20(18)24)15-14-17(23)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18+,19-,20+,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=377.2333 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=75 57.0345 20559.837891 59.0138 351505.78125 67.0553 15484.109375 69.0345 51163.828125 71.0138 61225.371094 71.0502 86066.820312 72.9694 10562.981445 75.4938 10698.448242 77.5419 11840.910156 81.0346 30044.007812 83.0476 17864.40625 83.0502 206520.59375 86.0138 13189.320312 91.0554 14041.879883 93.0709 127078.757812 95.0504 16911.054688 97.0658 111028.789062 100.8688 13406.507812 106.0424 45829.582031 109.0659 87799.148438 110.0373 506652.6875 111.0815 290024.59375 119.0865 316023.09375 121.0659 591386.125 121.1022 92509.9375 123.0815 80915.96875 126.2623 11306.514648 128.6311 10481.27832 133.1024 24727.636719 134.074 12831.458984 135.0818 27236.699219 135.1181 22058.152344 137.0972 149601.40625 139.0764 1341774 142.0666 11459.1875 145.102 21505.332031 147.0815 62290.132812 149.0972 35978.496094 149.1335 162173.125 159.1179 30530.333984 163.1127 14673.271484 165.0921 127149.601562 173.1339 20265.167969 173.4677 38706.792969 173.477 46304.296875 175.1128 103305.40625 177.0922 26172.576172 177.1286 79018.039062 187.1491 22499.365234 191.108 30531.183594 193.1234 2220157.5 199.1488 15993.541016 200.9025 11371.058594 203.1077 21789.417969 207.1389 13008.202148 221.1184 87264.007812 237.1496 59756.164062 243.2124 19211.787109 244.7932 11289.829102 253.1967 12469.740234 261.1497 43602.542969 271.2067 73654.09375 279.212 62154.792969 287.2018 39241.464844 289.2169 13099.862305 297.1864 36013.109375 297.2225 51058.703125 315.1964 132202.140625 315.2293 12101.782227 323.2016 103750.25 333.2072 147688.234375 341.2122 304335.0625 359.2228 196674.890625 371.3691 12441.514648 377.2332 5681101.5 END IONS BEGIN IONS SPECTRUMID=631 NAME=(+/-)4-F4t-NeuroP (LMFA04010524) SMILES=C(CCC(O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17?,18-,19+,20-,21+/m1/s1 ADDUCT=[M-H]- PEPMASS=377.2333 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=124 55.0189 10885.749023 55.6705 11009.860352 57.0345 211176.703125 59.0138 113980.546875 65.0397 27353.808594 67.0554 26142.921875 68.2364 9021.213867 69.0346 181613.84375 71.0138 293362.4375 71.0502 228263.109375 73.0295 92460.898438 76.5157 9279.455078 79.8221 9448.71875 81.0346 29501.103516 83.014 16664.212891 83.0502 213157.875 85.0294 17663.095703 86.1243 10073.791016 86.7627 8947.430664 91.0553 44293.167969 93.0344 27997.324219 95.0502 189923.28125 96.9601 12787.852539 97.0295 10835.291016 97.0659 55846.542969 99.0089 9166.84375 101.0244 2410892 102.7302 9518.790039 102.8135 13175.061523 105.071 34551.332031 106.0423 16933.90625 107.0504 19493.820312 107.0866 19027.349609 108.0579 23033.425781 109.0658 99875.507812 110.0374 17231.191406 111.0815 28525.611328 113.098 8430.381836 115.0358 13034.567383 115.04 132119.53125 117.0711 17967.560547 119.0501 36169.800781 119.0867 25495.865234 120.058 18310.837891 121.0658 72404.851562 121.1021 60266.644531 123.045 18247.816406 123.0767 16068.792969 123.0815 264071.125 125.0972 17665.994141 127.0402 26255.984375 131.0865 49176.40625 133.0658 28493.488281 133.1022 26906.419922 134.0737 19619.634766 135.0816 56947.886719 135.1179 784934.5 137.0972 38561.144531 139.5718 9248.550781 141.0559 12288.429688 141.0919 13049.436523 143.0868 20613.40625 145.1024 17254.246094 146.0735 11874.795898 147.0816 62753.847656 147.1181 15442.911133 148.0895 29013.423828 149.0608 12523.3125 149.0972 171551.96875 149.1336 77955.179688 151.113 30460.914062 154.2522 9025.917969 159.0817 12321.261719 161.0971 32745.125 163.1128 43763.371094 163.1492 24024.351562 165.0919 13911.836914 167.0717 16558.173828 167.1081 22645.328125 173.0972 14237.923828 173.4715 75598.65625 174.1055 12040.668945 185.0822 15866.501953 187.1494 18580.351562 188.1208 13971.479492 189.1285 24433.552734 189.1649 30378.496094 191.1441 34695.265625 197.0825 10057.387695 199.1497 9884.758789 201.1658 12413.59668 204.6204 9217.087891 205.1598 10604.381836 210.9776 8622.342773 213.1649 55568.667969 215.1805 43300.039062 216.1523 12236.114258 217.1598 270419.5 229.4924 9352.543945 231.1753 105376.875 239.1802 26898.732422 241.1963 50346.765625 243.1755 191875.46875 243.2119 104508.03125 253.1962 81764.539062 257.1911 101446.523438 269.1908 14011.113281 271.2068 586903.9375 279.2118 136694.484375 287.2016 166614.28125 295.2062 12636.535156 297.1855 45933.683594 297.2223 482672.28125 305.2121 60354.472656 308.2255 11856.964844 309.174 15885.671875 313.2161 16207.363281 315.1965 163689.53125 315.2331 15282.161133 323.2014 92741.898438 333.2072 341023.09375 341.2121 173129.921875 359.2227 387996.96875 377.2332 4981872.5 END IONS BEGIN IONS SPECTRUMID=632 NAME=10,11-DiHDPE (LMFA04000040) SMILES=C(CC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-11-14-17-20(23)21(24)18-15-12-9-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=361.2385 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=8.59 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=54 57.0345 48000 58.0059 240000 59.0138 850000 71.0138 100000 73.0294 1300000 81.0345 22000 83.0502 80000 83.3139 24000 84.0219 25000 85.0294 54000 87.0452 44000 95.0502 140000 99.0451 53000 107.0504 39000 109.1021 42000 110.037 22000 110.3531 22000 111.0452 96000 113.0607 57000 121.0657 41000 121.1022 330000 125.0608 94000 131.0863 50000 133.0659 26000 135.0815 180000 135.1179 57000 137.097 61000 138.0499 21000 138.0685 41000 139.1128 45000 147.0815 40000 149.0972 400000 149.1336 370000 153.0921 5800000 155.1078 46000 161.1335 52000 165.0922 130000 167.1078 550000 171.1176 31000 179.144 70000 181.0871 79000 183.1026 390000 187.1491 25000 189.1285 160000 190.136 35000 193.0871 280000 194.0947 130000 207.1391 240000 211.0976 290000 281.2276 100000 299.2381 86000 325.2167 48000 343.2278 270000 361.2384 2900000 END IONS BEGIN IONS SPECTRUMID=633 NAME=(+/-)11,12-EpETrE (LMFA03080004) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C1OC1C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=319.2278 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=11.54 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=8 59.0137 25000 149.0972 23000 167.1077 260000 179.1077 68000 208.1106 24000 257.2275 21000 301.2174 21000 319.2279 94000 END IONS BEGIN IONS SPECTRUMID=634 NAME=11,12-DiHETE (LMFA03060079) SMILES=C(CCC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h3-4,6,8-10,12-13,18-19,21-22H,2,5,7,11,14-17H2,1H3,(H,23,24)/b4-3-,8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=335.2229 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=7.62 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=32 57.0345 20000 58.0059 290000 59.0138 710000 71.0138 27000 73.0295 460000 83.0502 29000 85.0295 33000 95.0502 51000 109.0659 25000 125.0608 35000 131.0866 46000 135.118 21000 137.0971 21000 139.1129 60000 145.1022 28000 149.0972 470000 151.1129 24000 163.1129 250000 167.1078 4800000 169.1235 25000 179.1078 210000 181.1234 100000 189.0921 26000 195.1027 47000 197.1183 390000 207.1027 210000 208.1106 100000 225.1132 290000 255.2118 100000 299.2017 100000 317.2122 370000 335.2228 2500000 END IONS BEGIN IONS SPECTRUMID=635 NAME=11(12)-EpETE (LMFA03000002) SMILES=C(CCC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h3-4,6,8-10,12-13,18-19H,2,5,7,11,14-17H2,1H3,(H,21,22)/b4-3-,8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=10.23 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=13 59.0137 140000 69.0344 27000 121.1022 39000 135.1179 27000 149.0972 56000 163.1129 30000 167.1077 490000 179.1078 120000 195.1026 28000 208.1104 31000 255.2119 59000 299.2016 26000 317.2122 58000 END IONS BEGIN IONS SPECTRUMID=636 NAME=11-dehydro-TXB2 (LMFA03030004) SMILES=C1[C@H](O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1=O FORMULA=C20H32O6 INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=367.2126 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=5.31 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=57 57.0345 61000 59.0138 600000 65.0395 25000 83.0502 52000 91.0551 45000 95.0503 28000 97.0657 39000 99.0815 150000 109.0658 120000 113.0971 310000 119.0865 45000 123.118 37000 125.0972 92000 127.1127 30000 133.1021 31000 135.0453 21000 135.1178 71000 137.0971 32000 139.1128 60000 141.0915 22000 145.1023 44000 147.0815 20000 147.1178 40000 161.1336 810000 163.076 25000 163.1128 140000 165.092 32000 165.1287 36000 167.1073 30000 169.087 200000 171.1028 39000 180.1157 51000 189.1651 28000 191.1078 180000 191.1445 46000 193.0871 23000 195.1031 26000 205.1233 320000 207.1757 29000 209.1183 51000 209.1549 50000 213.3176 20000 217.1597 23000 227.1799 25000 243.2118 590000 245.191 100000 261.2223 140000 263.2006 25000 269.1904 21000 279.1968 72000 287.2017 260000 289.1809 310000 305.2122 1600000 307.1909 50000 331.1914 140000 349.2019 940000 367.2126 1600000 END IONS BEGIN IONS SPECTRUMID=637 NAME=(+/-)-11-HEPE (LMFA03070030) SMILES=OC(=O)CCC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CC FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,9-6-,10-7-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=9.05 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=31 57.0346 21000 59.0138 340000 69.0345 52000 83.0503 21000 97.0658 21000 107.0866 28000 121.0658 32000 121.1022 1200000 127.0762 29000 133.1022 41000 135.1182 23000 147.1179 46000 149.0971 300000 149.1335 100000 150.105 91000 151.1128 120000 155.0713 69000 161.1335 40000 163.1493 51000 165.1284 26000 167.1077 2900000 173.4758 32000 175.1492 53000 177.0921 140000 195.1027 930000 201.1649 170000 219.1391 99000 255.2119 930000 273.2225 110000 299.2017 520000 317.2122 610000 END IONS BEGIN IONS SPECTRUMID=638 NAME=11beta-PGF2 (LMFA03010036) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=4.84 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=33 59.0138 75000 71.0138 40000 83.0502 53000 97.0659 25000 109.0658 28000 111.0815 26000 113.0972 43000 119.0866 25000 147.1179 28000 165.1285 170000 171.1028 68000 173.1336 98000 173.4778 27000 181.1235 53000 191.1079 23000 191.1441 35000 193.1234 210000 193.1598 71000 209.1183 91000 217.1235 36000 219.175 23000 229.1962 25000 235.1341 39000 247.2069 150000 255.2118 76000 263.2013 46000 273.2223 66000 291.1966 170000 299.2017 41000 309.2071 310000 317.2123 73000 335.2228 86000 353.2333 2500000 END IONS BEGIN IONS SPECTRUMID=639 NAME=(+/-)-12-HEPE (LMFA03070031) SMILES=C(CCC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=9.18 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=29 59.0138 240000 69.0345 23000 107.0866 66000 109.0658 33000 109.1022 52000 111.0816 33000 119.0866 55000 121.0658 43000 121.1021 46000 127.0764 110000 133.1023 28000 135.1179 180000 137.0972 40000 147.118 31000 149.1336 41000 155.0714 230000 161.1336 160000 163.1128 96000 163.1491 20000 167.1077 21000 179.1077 680000 180.1156 24000 201.1649 81000 207.1027 87000 208.1105 210000 255.2118 400000 273.2222 44000 299.2016 210000 317.2122 460000 END IONS BEGIN IONS SPECTRUMID=641 NAME=12S-HETE (LMFA03060007) SMILES=C(/CCCC(=O)O)=C/C/C=C\C=C\[C@@H](O)C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=10.09 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=19 59.0137 410000 69.0345 31000 107.0866 110000 135.1179 260000 139.1128 110000 145.1021 21000 153.1284 46000 163.1128 230000 163.1493 25000 179.1077 1500000 180.1156 31000 203.1805 130000 207.1026 32000 208.1105 350000 229.1961 24000 257.2275 600000 275.2381 32000 301.2173 550000 319.2278 1100000 END IONS BEGIN IONS SPECTRUMID=642 NAME=13,14-dihydro-15-keto-PGD2 (LMFA03010022) SMILES=[C@H]1(CCC(=O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=6.41 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=32 57.0345 280000 59.0137 79000 80.0267 40000 81.0345 81000 83.0502 26000 93.0345 26000 95.0501 880000 106.0423 48000 107.0501 38000 109.0658 46000 111.0451 22000 113.0971 830000 119.0502 20000 121.0658 230000 123.0814 46000 133.0659 22000 135.0815 47000 147.0815 47000 160.0894 33000 161.0972 24000 163.1129 530000 173.0973 26000 175.1128 2000000 189.0921 190000 191.1441 28000 193.1234 36000 207.1027 1300000 219.1027 170000 235.1339 70000 271.207 22000 315.1967 400000 333.2074 990000 END IONS BEGIN IONS SPECTRUMID=644 NAME=13,14-dihydro-15-keto-PGF2alpha (LMFA03010027) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=5.94 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=74 57.0345 590000 59.0137 120000 61.9613 24000 69.0345 67000 71.0139 53000 81.0347 36000 83.0502 230000 85.0659 25000 85.5709 24000 93.0348 32000 95.0501 76000 97.0658 170000 99.0818 28000 105.0709 45000 107.0502 71000 109.0658 160000 110.3019 27000 111.0814 64000 113.0971 2300000 117.6875 23000 117.8048 27000 121.0658 57000 121.1024 30000 123.0776 23000 123.0815 300000 125.0971 61000 127.1127 29000 135.0814 110000 137.0974 44000 139.1128 120000 141.1528 20000 147.1179 130000 149.0973 31000 151.1128 320000 155.108 80000 159.1177 65000 163.1128 230000 165.0923 42000 165.1227 27000 165.1284 320000 167.1077 35000 173.477 96000 175.1127 50000 177.0922 150000 177.1284 210000 181.124 57000 183.1026 1400000 184.3741 24000 186.386 28000 189.7197 25000 191.1078 180000 191.1441 480000 193.1233 62000 195.1026 920000 203.1079 39000 205.1601 38000 208.1463 44000 209.1183 320000 217.1599 72000 219.1394 60000 221.1184 94000 223.1703 260000 235.1345 33000 245.7283 28000 251.7452 22000 273.1858 34000 273.222 45000 291.1966 160000 291.233 300000 309.2075 70000 317.2129 150000 335.2229 220000 343.8634 22000 353.2336 12000000 END IONS BEGIN IONS SPECTRUMID=645 NAME=2,3-dinor-5,6-dihydro-15-F2t-IsoP (LMFA03010154) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@H]1CCCCC(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=3.76 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=36 59.0137 390000 69.0345 32000 71.0137 45000 83.0501 27000 85.0658 88000 97.0658 31000 99.0814 73000 109.0657 22000 111.0814 110000 113.0971 75000 137.0971 84000 139.1128 110000 147.1179 59000 155.1077 76000 165.0922 28000 165.1284 73000 167.1441 210000 181.1234 21000 183.1026 200000 185.1545 43000 191.1078 100000 193.1597 170000 203.1805 28000 209.1183 210000 221.1911 160000 229.1962 91000 237.186 110000 247.1709 20000 247.2067 86000 255.1963 33000 265.1811 270000 273.186 66000 283.1916 1100000 291.1967 160000 309.2073 280000 327.2179 3700000 END IONS BEGIN IONS SPECTRUMID=649 NAME=15-deoxy-delta-12,14-PGJ2 (LMFA03010021) SMILES=C1(=C/C=C/CCCCC)\C(=O)C=C[C@@H]\1C/C=C\CCCC(=O)O FORMULA=C20H28O3 INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=315.1965 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=8.98 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=26 59.0138 54000 83.0502 24000 95.0502 52000 106.0424 28000 109.0658 39000 119.0502 27000 121.0658 35000 145.0658 65000 147.0816 22000 158.0738 100000 160.0895 93000 161.0971 26000 171.0816 45000 173.0974 56000 187.1127 21000 189.1287 42000 203.1442 420000 215.1438 24000 217.1598 99000 229.16 29000 241.1597 21000 243.1754 51000 255.1758 21000 271.2068 2700000 297.1859 51000 315.1965 530000 END IONS BEGIN IONS SPECTRUMID=650 NAME=(+/-)-15-HEPE (LMFA03070032) SMILES=C(CCC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=9.01 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=37 59.0138 370000 69.0344 25000 83.0502 21000 93.071 36000 95.0501 33000 97.0658 48000 107.0866 80000 111.0815 110000 119.0503 45000 121.0659 180000 121.1023 210000 133.1022 44000 135.1179 35000 137.0971 29000 147.1179 160000 149.0973 21000 149.1335 77000 161.1336 22000 163.0764 24000 163.1491 59000 167.1079 34000 173.1335 40000 173.4662 21000 175.1492 400000 193.1236 29000 201.165 150000 203.1442 110000 205.1236 28000 219.139 1000000 220.1467 25000 221.1547 78000 247.134 140000 248.1418 220000 255.2118 780000 273.2224 64000 299.2017 450000 317.2122 770000 END IONS BEGIN IONS SPECTRUMID=651 NAME=15-keto-PGE2 (LMFA03010030) SMILES=[C@H]1(/C=C/C(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=349.2021 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=5.66 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=99 57.0345 660000 57.3854 41000 59.0138 420000 61.0028 38000 61.8887 35000 63.6784 38000 69.0345 49000 73.2987 34000 81.0346 110000 83.0503 110000 85.0302 41000 85.0658 56000 90.4126 48000 93.0345 94000 93.3287 39000 95.0502 260000 96.0216 36000 97.0294 100000 97.0659 110000 106.0424 91000 107.0503 300000 108.0217 480000 109.0295 350000 109.0658 360000 111.0451 24000 113.0971 4200000 114.4522 34000 115.0766 35000 119.0501 150000 119.0864 77000 121.0296 76000 121.0658 240000 122.0372 200000 123.0452 130000 127.1129 76000 131.0505 50000 131.0864 110000 131.1558 43000 133.0658 120000 134.0375 49000 135.0454 60000 135.0815 280000 137.0609 100000 137.0972 37000 139.1128 25000 141.092 170000 143.0499 50000 145.0659 250000 147.0453 91000 147.1179 82000 148.0528 47000 149.0967 41000 159.0451 230000 159.0816 210000 161.061 120000 161.0972 2500000 163.0765 45000 163.1128 310000 173.0972 1800000 173.467 110000 179.1077 280000 179.1442 380000 187.1128 210000 189.1284 1100000 189.138 51000 191.1078 550000 193.7756 49000 202.0999 640000 204.1155 530000 205.087 250000 205.124 66000 206.1312 410000 207.1026 260000 207.1395 69000 215.1077 110000 216.1155 260000 217.0871 400000 219.139 95000 222.1258 55000 223.0975 560000 223.1339 420000 232.1469 140000 233.1182 320000 233.1547 190000 235.0975 2000000 235.1349 47000 237.0173 42000 242.1503 39000 251.1287 340000 258.1624 39000 269.1911 390000 271.1704 38000 287.2016 2600000 289.1816 45000 305.1739 41000 313.1804 310000 329.0745 36000 331.1915 2800000 349.2019 1600000 END IONS BEGIN IONS SPECTRUMID=652 NAME=15-keto-PGF2alpha (LMFA03010026) SMILES=[C@H]1(/C=C/C(=O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=5.45 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=70 54.9074 21000 57.0345 160000 57.4885 21000 59.0138 210000 62.6242 23000 65.0397 85000 70.9842 20000 83.0501 37000 83.4408 22000 91.0552 87000 93.0345 87000 97.0659 27000 105.0707 30000 106.0425 59000 109.066 21000 113.0929 38000 113.0971 770000 119.0499 20000 119.0866 230000 125.0972 28000 129.0708 30000 132.058 62000 137.0968 24000 139.1129 49000 145.1023 170000 147.1179 230000 157.1024 120000 163.1129 220000 164.9228 22000 165.0918 50000 169.0871 110000 169.3227 24000 171.1022 26000 173.0976 27000 173.1336 450000 175.1129 120000 177.0923 81000 177.1282 28000 180.1155 110000 185.1331 27000 189.1284 150000 191.1077 740000 191.1442 85000 200.5021 22000 201.0922 180000 202.1365 46000 207.1388 92000 209.1182 110000 214.6915 25000 217.1234 590000 217.1597 80000 219.1026 1700000 234.6947 23000 235.134 250000 235.2066 30000 243.1755 49000 245.1911 150000 248.208 20000 253.196 71000 271.2066 310000 279.1966 61000 289.1808 1400000 297.1862 200000 305.2139 23000 307.1919 140000 313.503 23000 315.1964 3100000 333.2071 460000 351.2182 52000 355.4498 23000 END IONS BEGIN IONS SPECTRUMID=653 NAME=17,18-DiHETE (LMFA03060078) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=335.2229 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=7.26 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=27 57.0344 290000 58.0059 35000 59.0137 190000 59.05 24000 71.0138 30000 71.0501 52000 83.0501 28000 85.0294 93000 87.045 680000 101.0606 44000 121.1023 24000 135.1178 20000 149.1335 89000 161.1337 25000 175.149 24000 177.0918 22000 203.1805 260000 215.1805 61000 229.1598 29000 247.1705 1500000 255.2121 100000 259.1704 150000 273.2226 27000 277.1813 93000 299.202 120000 317.2124 300000 335.2231 1600000 END IONS BEGIN IONS SPECTRUMID=662 NAME=16-A1-PhytoP (LMFA02030059) SMILES=C(CCCCCCC[C@@H]1C(=O)C=C[C@@H]1/C=C/[C@@H](O)CC)(=O)O FORMULA=C18H28O4 INCHI=InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-10+/t14-,15-,16-/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=3.58 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=33 57.0344 28000 59.0137 92000 71.0137 190000 81.0345 59000 83.0501 420000 85.0658 130000 99.0814 120000 111.045 240000 111.0814 39000 113.0971 430000 129.0557 2300000 135.1179 91000 139.1127 390000 143.0713 66000 151.1128 100000 153.1284 580000 161.1335 250000 163.1494 22000 165.1285 30000 179.1441 500000 219.1756 52000 221.1911 160000 229.1963 110000 237.186 440000 247.1704 190000 247.2068 180000 263.2016 71000 265.1811 680000 273.1861 210000 283.1917 860000 291.1968 560000 309.2073 1200000 327.2179 5200000 END IONS BEGIN IONS SPECTRUMID=655 NAME=1a,1b-dihomo-PGF2alpha (LMFA03010157) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCCCC(=O)O FORMULA=C22H38O5 INCHI=InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19+,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=381.2647 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=6.14 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=42 59.0138 81000 71.0138 48000 83.0502 110000 85.0658 100000 97.0659 28000 99.0814 31000 111.0815 100000 113.0971 72000 141.0923 43000 147.1178 25000 153.092 83000 165.1285 91000 167.144 97000 185.1547 63000 193.1597 180000 197.1182 40000 199.1339 90000 209.1546 270000 211.1344 21000 219.1391 160000 221.1546 250000 221.191 100000 235.17 25000 237.1496 440000 245.1548 73000 247.1705 26000 247.207 25000 257.2276 32000 263.1651 88000 275.2381 130000 283.2432 32000 289.2176 23000 291.233 280000 301.2173 190000 309.2433 54000 317.2488 22000 319.2278 580000 327.2331 120000 337.2384 1300000 345.2435 150000 363.2539 210000 381.2646 5600000 END IONS BEGIN IONS SPECTRUMID=656 NAME=(+/-)-18-HEPE (LMFA03070033) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=8.74 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=32 57.0345 37000 59.0137 310000 67.0552 30000 71.0501 200000 93.071 38000 97.0658 70000 107.0865 110000 117.0709 45000 119.0867 38000 121.1022 68000 123.0816 28000 133.1022 200000 135.1178 66000 147.1178 65000 149.1335 89000 159.1177 21000 161.1335 250000 163.1494 47000 173.1333 54000 181.1233 46000 187.1496 26000 201.1649 150000 207.1394 34000 215.1805 730000 221.1547 28000 233.1544 28000 255.2118 740000 259.1704 560000 261.1858 39000 273.2225 220000 299.2019 530000 317.2124 670000 END IONS BEGIN IONS SPECTRUMID=657 NAME=20-HETE (LMFA03060009) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=8.9 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=20 59.0137 260000 71.0137 40000 107.0865 25000 121.1021 44000 135.118 66000 149.1335 44000 151.1491 21000 177.0919 23000 191.1806 31000 203.1805 20000 245.1907 21000 245.2275 220000 257.2276 110000 273.2226 160000 275.2381 320000 283.2071 21000 289.2175 260000 301.2174 790000 317.2122 27000 319.2281 4600000 END IONS BEGIN IONS SPECTRUMID=658 NAME=4-F3t-NeuroP (LMFA04010523) SMILES=C(CC[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\C/C=C\CCCCC)(=O)O FORMULA=C22H36O5 INCHI=InChI=1S/C22H36O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h6-7,9-10,12,14,17-21,23-25H,2-5,8,11,13,15-16H2,1H3,(H,26,27)/b7-6-,10-9-,14-12+/t17-,18-,19+,20-,21+/m1/s1 ADDUCT=[M-H]- PEPMASS=379.2491 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=6.25 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=32 57.0345 81000 59.0138 53000 69.0345 89000 71.0138 130000 71.0502 100000 73.0294 26000 83.0502 88000 95.0502 86000 101.0244 1100000 109.0658 27000 115.0401 25000 123.0815 140000 137.1335 130000 149.0972 100000 193.1598 21000 215.1806 26000 219.1755 160000 233.1913 31000 241.1967 20000 245.1911 120000 255.212 23000 259.207 26000 273.2223 320000 281.2275 69000 289.2173 80000 299.238 220000 317.2122 84000 325.2177 21000 335.2228 210000 343.2277 110000 361.2384 210000 379.2489 3300000 END IONS BEGIN IONS SPECTRUMID=659 NAME=5S,6S-DiHETE (LMFA03060018) SMILES=C(/C=C\CCCCC)/C=C\C=C\C=C\[C@H](O)[C@@H](O)CCCC(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2229 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=8.02 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=29 57.0345 58000 58.0059 51000 59.0138 530000 69.0346 23000 71.0138 570000 71.0502 260000 73.0294 450000 81.0345 37000 83.0501 81000 85.0294 38000 87.0451 32000 99.0451 290000 101.0607 330000 115.04 170000 115.0764 22000 121.1022 55000 127.0401 60000 129.0557 44000 135.118 51000 145.0506 1300000 173.466 21000 189.1648 210000 201.1645 31000 217.1598 27000 255.2117 56000 273.2218 25000 299.2014 55000 317.2122 530000 335.2228 1900000 END IONS BEGIN IONS SPECTRUMID=818 NAME=7(RS)-ST-delta8-11-dihomo-IsoF (LMFA04020530) SMILES=O[C@H]([C@H]1O[C@@H](C/C=C\CCCCC)[C@H](O)C1)/C=C/C(CCCCCC(=O)O)O FORMULA=C22H38O6 INCHI=InChI=1S/C22H38O6/c1-2-3-4-5-6-9-12-20-19(25)16-21(28-20)18(24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=397.2590 COLLISION_ENERGY=-15 - -25 RTINSECONDS=10.25 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=49 58.9667 73214 112.9047 49286 140.8125 246430 142.975 50000 148.9761 51429 156.8609 27500 165.1 6785.7143 169.2 11429 180.9727 43929 182.9807 64643 189.0176 103930 193.0417 77857 195.0519 36786 201.0365 177500 209.0475 152140 211.0054 187500 216.9067 22500 218.8444 8928.5714 219.1 13214 220.9531 17143 227.1464 68214 229.0878 39643 230.9674 30000 232.9098 941790 234.9312 8928.5714 237.1629 53571 245.06 245360 248.7 6428.5714 249.0273 10714 252.7 4285.7143 254.5714 5357.1429 254.9 16786 255.1 21071 265 3571.4286 268.9 8214.2857 271.2 3928.5714 272.9 22500 273.2214 15000 281.0133 9285.7143 292.9357 21786 299.1807 63214 316.9923 21429 337.0588 18929 343.2302 51429 356.8222 16071 361.2133 63929 377.2 3571.4286 379.2144 110710 397.2317 2445000 END IONS BEGIN IONS SPECTRUMID=664 NAME=(+/-)-7-HDoHE (LMFA04000025) SMILES=C(CC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=10.27 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=40 57.0345 58000 59.0138 600000 67.0553 31000 69.0345 72000 71.0138 24000 93.0709 95000 95.0502 29000 97.0658 120000 107.0866 52000 109.1023 35000 113.0607 770000 119.0866 98000 121.0659 140000 121.1022 310000 133.1023 130000 135.1179 120000 141.0557 1200000 145.1023 53000 147.1179 160000 149.0972 22000 149.1334 70000 159.1177 29000 161.1335 70000 163.1491 47000 173.1335 89000 173.476 42000 175.1493 95000 183.1029 25000 189.165 100000 201.1649 760000 203.1804 22000 227.1805 290000 230.1676 27000 245.1911 76000 253.1967 21000 281.2274 1200000 299.2382 92000 325.2172 230000 343.2278 450000 343.2519 27000 END IONS BEGIN IONS SPECTRUMID=665 NAME=15-epi-15-F2t-IsoP (LMFA03110030) SMILES=C(CCC/C=C\C[C@H]1[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]1O)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=4.6 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=59 56.1532 24000 59.0138 170000 69.0345 60000 71.0138 130000 71.0503 29000 74.9033 21000 81.2869 22000 83.0501 160000 91.0554 22000 95.0502 30000 97.0659 34000 98.0364 22000 99.0815 37000 100.4211 22000 109.0658 41000 111.0815 120000 111.7487 22000 113.0971 84000 119.0504 30000 119.0868 43000 123.0813 27000 137.097 66000 139.113 20000 147.1175 44000 155.9342 22000 163.113 50000 165.1285 300000 171.1027 190000 173.1336 95000 173.426 25000 181.1235 95000 191.1077 40000 191.1441 52000 193.1234 490000 193.1598 250000 201.1651 30000 209.1183 160000 211.1703 32000 217.1235 86000 219.1754 91000 221.1183 38000 229.1958 71000 235.1339 75000 243.8283 23000 245.1918 28000 247.2066 260000 255.2115 83000 260.202 23000 263.2015 160000 273.1861 28000 273.2222 140000 280.6465 22000 281.212 40000 291.1966 270000 299.2016 130000 309.2071 400000 317.2123 92000 335.2234 110000 353.2333 6000000 END IONS BEGIN IONS SPECTRUMID=666 NAME=8,9-DiHETE (LMFA03060076) SMILES=C(CCC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b4-3-,7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=335.2229 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=7.75 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=39 57.0345 22000 58.0059 130000 59.0138 290000 69.0345 150000 71.0138 45000 73.0294 720000 81.0345 30000 83.0502 51000 95.0502 34000 99.0452 21000 109.0659 150000 111.0451 94000 111.0815 490000 113.0972 70000 121.0659 83000 121.1022 90000 123.0815 420000 127.0764 1800000 135.1177 38000 137.0606 20000 139.0764 140000 141.0921 410000 149.1336 370000 155.0714 410000 157.087 190000 161.1337 66000 167.0713 140000 177.129 24000 179.144 39000 185.0819 1100000 189.1283 37000 190.1364 61000 201.1647 21000 207.1388 32000 255.2118 170000 273.2223 56000 299.2018 110000 317.2122 490000 335.2228 2900000 END IONS BEGIN IONS SPECTRUMID=667 NAME=(+/-)8,9-EpETrE (LMFA03080003) SMILES=C(C1OC1C/C=C\CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=319.2278 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=11.7 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=9 59.0136 50000 69.0344 100000 123.0814 26000 127.0763 57000 155.0713 28000 167.0714 30000 257.2275 29000 301.2173 23000 319.2282 76000 END IONS BEGIN IONS SPECTRUMID=668 NAME=8(9)-EpETE (LMFA03000001) SMILES=C(CCC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b4-3-,7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=10.32 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=13 59.0136 89000 69.0344 230000 121.0657 51000 121.1021 22000 123.0814 57000 127.0763 130000 135.1178 23000 149.1334 59000 155.0712 57000 161.1335 39000 167.0713 47000 255.212 47000 317.2126 58000 END IONS BEGIN IONS SPECTRUMID=669 NAME=(+/-)-8-HEPE (LMFA03070028) SMILES=C(CCC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=9.12 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=27 57.0344 29000 59.0137 130000 83.0501 26000 107.0866 27000 109.0658 110000 111.0449 21000 111.0814 160000 119.0501 30000 121.0658 200000 121.1021 40000 125.0971 21000 127.0764 500000 133.1023 30000 135.1178 49000 137.0607 47000 147.118 31000 149.1335 65000 155.0713 1300000 161.1335 790000 163.1491 57000 167.1077 27000 190.1363 76000 201.1649 150000 255.2119 710000 273.2227 60000 299.2019 350000 317.2125 390000 END IONS BEGIN IONS SPECTRUMID=670 NAME=8-iso-PGE1 (LMFA03110002) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=5.28 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=72 53.6513 33000 53.8831 25000 57.0345 200000 59.0138 190000 65.1792 29000 65.8381 28000 67.0554 34000 72.6025 27000 73.3963 29000 79.9722 24000 80.0268 33000 83.0501 37000 84.3968 26000 88.0946 28000 93.0345 29000 95.0502 99000 97.0657 47000 106.0424 110000 107.0499 38000 109.0622 42000 109.0658 490000 111.0815 54000 113.0971 830000 114.9034 31000 121.0658 62000 123.0815 220000 125.0606 62000 134.0736 38000 135.0815 78000 137.0971 310000 145.066 31000 147.1184 41000 149.0971 52000 160.0891 37000 161.0973 110000 162.1049 61000 163.1129 290000 173.4651 54000 174.1057 39000 175.1129 36000 177.1284 280000 179.1437 52000 185.1182 100000 188.1204 81000 189.1284 87000 191.1441 870000 193.1228 33000 193.16 55000 199.1127 44000 205.1594 36000 207.1023 30000 209.1183 560000 211.8378 33000 215.1438 38000 217.1232 78000 217.1598 32000 219.1754 330000 221.1183 610000 223.134 510000 235.1339 3700000 245.1909 84000 255.2114 65000 257.1913 32000 271.2069 64000 273.2223 1700000 275.2015 120000 289.217 36000 299.2024 58000 317.212 8600000 325.3562 30000 335.2226 1500000 353.2331 94000 END IONS BEGIN IONS SPECTRUMID=671 NAME=8-iso-PGF3alpha (LMFA03110007) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2176 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=4.13 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=32 59.0137 62000 71.0138 32000 83.0502 62000 110.0373 29000 111.0814 50000 137.0972 23000 163.1128 21000 165.1284 53000 171.1027 54000 173.1335 20000 175.1129 40000 181.1234 47000 191.1078 56000 191.1441 58000 193.1234 85000 209.1183 60000 217.1232 30000 219.1027 100000 227.1803 23000 235.134 35000 238.1209 30000 245.1186 26000 245.191 76000 253.1962 33000 261.1859 21000 271.2067 27000 289.1809 37000 297.1862 22000 307.1914 120000 315.1965 22000 333.2071 49000 351.2177 1400000 END IONS BEGIN IONS SPECTRUMID=672 NAME=(+/-)-9-HEPE (LMFA03070029) SMILES=C(CCC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/b4-3-,7-6-,11-9-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=9.24 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=22 57.0345 24000 59.0137 330000 69.0345 730000 95.0502 22000 95.0865 28000 119.0864 64000 121.1021 97000 123.0815 420000 133.1023 20000 135.118 75000 139.0764 180000 149.0607 34000 149.1335 510000 167.0713 550000 168.0791 46000 177.1286 120000 201.1649 61000 219.1756 48000 255.212 290000 273.2225 56000 299.2019 92000 317.2124 830000 END IONS BEGIN IONS SPECTRUMID=673 NAME=9-E1t-PhytoP (LMFA02030043) SMILES=C(CCCCCCC[C@H](O)/C=C/[C@@H]1C(=O)C[C@@H](O)[C@@H]1CC)(=O)O FORMULA=C18H30O5 INCHI=InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+/m0/s1 ADDUCT=[M-H]- PEPMASS=325.2021 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=4.07 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=15 85.0658 56000 106.0423 360000 109.0658 150000 123.0815 750000 124.0529 64000 135.0815 990000 149.0971 180000 153.092 110000 171.1027 720000 185.1183 420000 197.1183 100000 245.1911 210000 289.1809 2600000 307.1916 650000 325.2021 100000 END IONS BEGIN IONS SPECTRUMID=674 NAME=9-epi-9-E1t-PhytoP (LMFA02030044) SMILES=C(CCCCCCC[C@@H](O)/C=C/[C@@H]1C(=O)C[C@@H](O)[C@@H]1CC)(=O)O FORMULA=C18H30O5 INCHI=InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-/m1/s1 ADDUCT=[M-H]- PEPMASS=325.2021 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=3.95 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=14 106.0424 170000 109.0658 56000 123.0815 340000 124.0528 22000 135.0815 470000 149.0972 88000 153.0921 40000 171.1026 310000 185.1183 180000 197.1183 42000 245.191 100000 289.1808 1300000 307.1915 280000 325.202 33000 END IONS BEGIN IONS SPECTRUMID=675 NAME=ent-15-epi-15-F2t-IsoP (LMFA03110032) SMILES=C(CCC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)C[C@H]1O)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=5.11 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=58 57.0344 32000 59.0137 280000 69.0345 100000 71.0137 130000 71.0502 24000 83.0501 320000 85.0657 27000 95.0502 34000 97.0657 68000 99.0814 94000 109.0657 42000 111.0814 260000 113.0971 140000 115.04 33000 119.0866 38000 123.0814 32000 125.0609 23000 125.097 32000 135.0815 22000 137.0971 99000 145.1025 23000 147.1179 79000 163.1128 42000 165.1284 500000 167.1441 25000 171.1026 320000 173.1336 120000 180.1155 50000 181.1234 210000 191.108 52000 191.1442 110000 193.1234 930000 193.1598 300000 201.1649 27000 209.1183 250000 211.1345 27000 211.17 39000 217.1235 110000 217.1965 21000 219.1756 120000 221.1183 44000 229.1961 120000 235.1341 170000 245.1913 28000 247.2068 490000 253.1445 28000 255.2118 94000 263.2017 170000 265.2177 38000 273.1862 53000 273.2226 160000 281.2124 50000 291.1967 450000 299.2019 95000 309.2073 1200000 317.2123 240000 335.2231 350000 353.2336 6000000 END IONS BEGIN IONS SPECTRUMID=676 NAME=ent16-(R,S)-13-epi-ST-delta14-9-PhytoF (LMFA02040133) SMILES=C(CCCCCCC[C@@]1([H])O[C@@]([H])([C@@H](O)/C=C/C(O)CC)C[C@@H]1O)(=O)O FORMULA=C18H32O6 INCHI=InChI=1S/C18H32O6/c1-2-13(19)10-11-14(20)17-12-15(21)16(24-17)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13?,14-,15-,16+,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=343.2126 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=3.04 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=13 57.0345 45000 83.0502 24000 87.0451 92000 123.0815 35000 125.0972 37000 127.1128 51000 155.1078 21000 171.1027 86000 185.1183 25000 201.1133 190000 255.1604 24000 325.2021 24000 343.2125 1200000 END IONS BEGIN IONS SPECTRUMID=683 NAME=PGF3alpha (LMFA03010138) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=4.55 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=53 59.0138 140000 69.0345 62000 71.0138 48000 83.0502 160000 85.066 20000 93.0345 27000 95.0502 40000 97.0658 50000 109.0659 29000 110.0372 56000 111.0452 21000 111.0815 120000 113.0607 23000 119.0502 36000 119.0865 22000 123.0817 27000 132.0581 20000 137.0972 64000 145.1022 20000 147.118 35000 163.1128 76000 165.0922 20000 165.1285 170000 169.0871 54000 171.1027 210000 173.0969 28000 173.1336 55000 175.1128 96000 181.1234 80000 191.1077 110000 191.1441 170000 193.1234 340000 209.1182 210000 217.1233 62000 217.1604 21000 219.1026 150000 221.1182 30000 227.1806 27000 235.1339 130000 238.1209 100000 245.1179 29000 245.1911 200000 253.1964 71000 261.1861 62000 271.1707 33000 271.2066 65000 279.1965 33000 289.1808 160000 297.1859 70000 307.1915 900000 315.1966 77000 333.2072 230000 351.2176 3200000 END IONS BEGIN IONS SPECTRUMID=692 NAME=(+/-)17-F2t-dihomo-IsoP (LMFA03110360) SMILES=C(CCCCC/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/C(O)CCCCC)(=O)O FORMULA=C22H38O5 INCHI=InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=381.2647 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=5.69 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=19 59.0138 20000 83.0502 25000 193.1598 26000 209.1548 46000 219.139 29000 221.1547 44000 221.191 24000 237.1496 68000 245.1547 34000 263.1651 37000 275.238 22000 291.233 51000 301.2171 32000 319.2278 96000 327.2328 46000 337.2384 130000 345.2433 34000 363.254 33000 381.2645 1200000 END IONS BEGIN IONS SPECTRUMID=677 NAME=2,3-dinor-5,6-dihydro-15-F2t-IsoP (LMFA03010154) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@H]1CCCCC(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=3.76 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=36 59.0137 390000 69.0345 32000 71.0137 45000 83.0501 27000 85.0658 88000 97.0658 31000 99.0814 73000 109.0657 22000 111.0814 110000 113.0971 75000 137.0971 84000 139.1128 110000 147.1179 59000 155.1077 76000 165.0922 28000 165.1284 73000 167.1441 210000 181.1234 21000 183.1026 200000 185.1545 43000 191.1078 100000 193.1597 170000 203.1805 28000 209.1183 210000 221.1911 160000 229.1962 91000 237.186 110000 247.1709 20000 247.2067 86000 255.1963 33000 265.1811 270000 273.186 66000 283.1916 1100000 291.1967 160000 309.2073 280000 327.2179 3700000 END IONS BEGIN IONS SPECTRUMID=678 NAME=PGD2 (LMFA03010004) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=5.23 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=65 57.0344 170000 59.0137 260000 65.0396 70000 67.0552 100000 81.0346 26000 83.0502 29000 85.0293 21000 95.0501 140000 106.0423 140000 107.0501 200000 109.0658 370000 111.0815 33000 113.0971 580000 119.0501 72000 121.0657 250000 123.0814 56000 132.0579 37000 133.0658 35000 135.0815 340000 137.0971 70000 145.0658 67000 147.0814 52000 157.0657 40000 158.0739 22000 159.0815 130000 160.0894 49000 161.0972 180000 163.1129 200000 163.1493 30000 171.0816 35000 171.1179 35000 172.0892 42000 173.0971 120000 174.105 140000 175.1128 580000 183.1023 23000 185.0971 54000 187.1128 150000 188.1207 52000 189.1285 2500000 191.1441 170000 195.1025 28000 199.1131 29000 200.1206 20000 203.1441 52000 204.1155 120000 206.1313 120000 207.1027 180000 209.1186 37000 214.1357 24000 217.1233 69000 217.1599 270000 219.1025 47000 229.1598 21000 233.1184 480000 235.134 340000 243.1754 76000 253.197 30000 269.1913 36000 271.2069 5100000 289.2174 90000 297.1856 38000 315.1967 2400000 333.2074 1800000 351.218 32000 END IONS BEGIN IONS SPECTRUMID=679 NAME=PGH1 (LMFA03010044) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@@H]2OO[C@@H](C2)[C@@H]1CCCCCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h12-13,15-19,21H,2-11,14H2,1H3,(H,22,23)/b13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=5.49 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=75 57.0345 130146.960938 59.0138 133212.265625 67.0552 34184.03125 80.0267 19581.111328 81.0345 34444.378906 83.0501 68293.953125 83.6497 12533.632812 93.0347 20251.458984 95.0501 87476.359375 97.066 25644.974609 106.0424 83395.429688 107.05 43883.421875 107.0868 16754.800781 109.0658 345410.03125 111.0814 29815.673828 111.3654 13306.485352 113.0971 520997.0625 119.0501 36602.605469 121.0658 52472.59375 123.0815 153586.265625 125.0607 44272.0625 131.0504 37969.527344 133.0658 17416.943359 135.0814 43419.636719 137.0971 247927.515625 147.0814 15573.56543 147.118 24621.876953 149.0972 30799.080078 159.0816 31369.371094 161.0971 84732.46875 161.1332 16377.663086 162.1051 37083.941406 163.1128 225876.21875 163.1489 13945.772461 165.1285 22729.958984 165.1649 19955.279297 173.1335 19547.738281 173.4793 33123.3125 174.1051 22203.132812 175.1129 30160.474609 176.7566 16701.037109 177.1284 163163.703125 179.144 40052.941406 185.1183 67930.289062 188.1206 52114.703125 189.1284 64321.550781 190.1362 58841.023438 191.1441 680820.75 193.1599 54015.414062 199.1129 32119.685547 202.136 23532.720703 203.1076 20235.732422 205.1599 26427.919922 207.1021 21946.152344 209.1183 267477.875 215.1437 28850.322266 216.1514 16765.199219 217.1234 60343.410156 217.1587 14904.501953 219.1754 250887.0625 221.1183 326296.84375 223.1339 402400.34375 231.1749 18188.496094 235.1339 2677127 245.1909 75019.867188 251.5811 17938.798828 255.2119 59835.277344 271.2064 39200.976562 273.2223 1252829.25 275.2015 68974.304688 289.2173 15864.111328 299.2015 54200.835938 317.2121 5775480.5 335.2227 842118.3125 353.234 40580.3125 END IONS BEGIN IONS SPECTRUMID=680 NAME=PGH2 (LMFA03010010) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@@H]2OO[C@@H](C2)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=5.35 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=77 57.0345 185456.453125 59.0138 369262.59375 60.9749 40374.71875 62.8552 37464.976562 65.0396 121270.304688 67.0552 182348.328125 67.3912 37969.734375 80.0268 37610.964844 83.0503 52107.800781 93.0343 37179.59375 95.0501 286274.53125 98.081 34132.246094 106.0424 254717.8125 107.0501 333975.6875 109.0658 498916.46875 111.0815 54566.871094 113.0971 655177.0625 119.0501 79378.765625 120.0578 57011.457031 121.0658 357718.375 123.0815 84643.09375 131.0501 80539 132.058 72443.164062 135.0815 466066.875 136.583 35305.367188 137.0971 121229.046875 143.0505 42911.621094 145.0659 89420.140625 147.0817 51111.707031 148.089 37632.214844 157.0659 63948.503906 158.0737 55017.8125 159.0814 201848.03125 160.0893 104217.773438 161.0972 186161.03125 163.1129 254572.40625 168.9237 38368.527344 171.0817 80731.265625 171.1184 67020.09375 172.0896 51299.066406 173.0975 133341.59375 174.1051 239551.96875 175.1128 866445.3125 183.1025 40599.5 185.0961 54823.671875 185.1174 47317.957031 187.1128 175027.703125 188.1206 108904.8125 189.1285 4129642.5 190.1362 52145.773438 191.1442 273189.71875 203.1439 104031.679688 203.4629 36081.503906 204.1157 194477.578125 206.1313 126579.46875 207.1027 254728.84375 209.1185 54295.972656 213.1286 39096.019531 217.1234 144435.671875 217.1599 444013.625 219.1028 108282.460938 221.1184 75355.953125 229.1596 42449.226562 231.1037 47538.152344 233.1183 964827.3125 235.1339 511490 238.804 38985.675781 243.1755 113451.054688 255.1753 58729.617188 269.1911 85446.34375 271.2068 7629634.5 289.2177 162719.46875 297.1856 63937.480469 315.1965 3686639.75 333.2072 2885920.5 351.2176 91809.179688 353.8315 40672.109375 END IONS BEGIN IONS SPECTRUMID=681 NAME=PGE3 (LMFA03010135) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=349.2021 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=4.75 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=52 59.0137 92000 65.0395 38000 67.0552 48000 95.0501 59000 106.0422 41000 107.0502 69000 109.0658 120000 111.0814 62000 119.0501 37000 121.0658 79000 123.0815 27000 131.0503 21000 133.0659 27000 135.0815 130000 145.0658 32000 147.0451 22000 147.0814 23000 157.066 20000 159.0814 44000 161.0972 110000 161.1334 28000 163.1127 47000 171.0813 28000 172.0893 22000 173.0972 43000 174.105 30000 175.1128 170000 185.097 33000 185.1183 23000 186.1049 47000 187.1128 100000 189.1284 1000000 191.1442 24000 200.1208 24000 201.1285 33000 202.1002 80000 204.1158 33000 207.1028 25000 209.1183 94000 215.1442 91000 217.1232 31000 221.1184 89000 223.1341 120000 233.1184 180000 233.1547 22000 235.134 75000 251.1808 20000 262.1212 180000 269.1912 1900000 287.2018 43000 313.1812 430000 331.1917 240000 END IONS BEGIN IONS SPECTRUMID=682 NAME=PGJ2 (LMFA03010019) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=6.71 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=49 59.0138 180000 81.0346 43000 81.071 33000 83.0503 41000 95.0501 110000 106.0424 130000 107.0502 150000 109.0659 59000 119.0501 85000 119.0867 21000 121.0658 510000 123.0816 61000 131.0504 45000 132.0579 51000 133.066 27000 135.0815 140000 145.0659 170000 146.0735 28000 147.0815 68000 158.0738 150000 159.0816 85000 160.0894 220000 161.0973 210000 161.1338 23000 171.0816 74000 171.1181 54000 173.0972 100000 174.1051 44000 175.1126 59000 185.0971 41000 187.1128 130000 189.1285 3500000 199.1128 21000 200.7596 22000 203.1442 360000 207.1026 33000 215.1077 60000 215.1441 21000 217.1595 83000 231.1028 49000 233.1183 1300000 235.134 52000 241.1601 35000 243.1756 77000 269.1909 27000 271.2068 3400000 297.1862 26000 315.1965 1000000 333.2071 160000 END IONS BEGIN IONS SPECTRUMID=684 NAME=Resolvin D1 (LMFA04030011) SMILES=C(CC/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O5 INCHI=InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=375.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=5.93 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=35 59.0137 470000 69.0345 300000 91.0553 21000 93.0345 75000 95.0501 100000 97.0658 210000 106.0423 120000 107.0503 44000 109.0658 56000 111.0815 81000 113.0608 58000 117.0708 100000 119.0502 300000 121.0658 1900000 121.1022 57000 133.0658 88000 134.0738 27000 135.0815 770000 137.0971 87000 141.0557 2400000 145.0659 110000 159.1181 48000 163.0764 87000 164.0842 270000 171.1181 67000 173.4766 27000 175.0764 22000 186.105 56000 189.1285 95000 197.1337 26000 215.1441 1600000 233.1547 850000 277.1443 48000 295.2065 23000 375.2177 340000 END IONS BEGIN IONS SPECTRUMID=685 NAME=Resolvin D2 (LMFA04030001) SMILES=C(CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O5 INCHI=InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1 ADDUCT=[M-H]- PEPMASS=375.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=5.55 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=40 57.0345 38000 59.0138 160000 69.0345 310000 83.0502 23000 91.0553 30000 93.0346 26000 95.0502 160000 97.0295 37000 97.0658 38000 106.0423 22000 107.0866 20000 109.0658 40000 113.0607 220000 119.0502 55000 119.0865 33000 121.0658 65000 133.1022 26000 135.0815 120000 141.0557 360000 141.0921 35000 145.0659 32000 147.0815 67000 149.0972 50000 159.1179 42000 161.0971 37000 171.1181 22000 175.0764 630000 189.1284 45000 203.144 42000 215.1441 210000 233.1549 32000 244.1467 22000 247.1338 39000 259.1339 150000 277.1444 180000 295.2064 31000 313.2168 24000 339.1964 28000 357.2071 27000 375.2175 390000 END IONS BEGIN IONS SPECTRUMID=686 NAME=Resolvin D3 (LMFA04030012) SMILES=C(CC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O5 INCHI=InChI=1S/C22H32O5/c1-2-3-7-12-19(23)14-10-6-11-15-20(24)13-8-4-5-9-16-21(25)17-18-22(26)27/h3-11,13-14,16,19-21,23-25H,2,12,15,17-18H2,1H3,(H,26,27)/b5-4+,7-3-,11-6-,13-8+,14-10+,16-9-/t19-,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=375.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=5.39 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=21 65.0396 98000 69.0345 210000 71.0501 110000 91.0553 20000 93.0345 72000 95.0502 270000 99.0087 62000 111.0814 21000 115.04 320000 121.0659 75000 137.0971 170000 139.04 80000 147.0815 250000 147.1179 1600000 159.118 21000 165.0557 77000 181.0869 110000 191.0713 110000 215.1441 53000 357.207 43000 375.2177 550000 END IONS BEGIN IONS SPECTRUMID=687 NAME=Resolvin D5 (LMFA04030003) SMILES=C(CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-13,16-17,20-21,23-24H,2,4,14-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,13-9-,16-11+,17-12+/t20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2227 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=7.35 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=13 59.0136 80000 113.0605 34000 119.0864 95000 141.0556 200000 173.1335 23000 199.1492 470000 225.1648 40000 227.144 37000 246.1625 35000 279.212 160000 297.2227 34000 341.2126 27000 359.2233 49000 END IONS BEGIN IONS SPECTRUMID=688 NAME=TXB2 (LMFA03030002) SMILES=C(O)(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC FORMULA=C20H34O6 INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 ADDUCT=[M-H]- PEPMASS=369.2282 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=4.66 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=23 59.0137 79000 69.0345 260000 95.0501 22000 109.0658 22000 123.0814 32000 125.0608 20000 125.0971 620000 141.092 180000 149.0971 21000 151.0764 160000 151.1128 260000 159.0816 21000 163.1129 35000 167.1078 35000 169.087 7000000 177.0921 310000 191.1079 46000 195.1026 3300000 245.1913 21000 289.181 330000 307.1917 86000 315.1969 21000 325.2021 30000 END IONS BEGIN IONS SPECTRUMID=689 NAME=12S-HETrE (LMFA03050037) SMILES=C(/CC[C@H](O)C/C=C\CCCCC)=C/C/C=C\CCCC(=O)O FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13,19,21H,2-6,12,14-18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-/t19-/m1/s1 ADDUCT=[M-H]- PEPMASS=321.2435 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=10.65 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=10 59.0137 30000 165.1285 36000 181.1234 790000 182.1312 91000 191.1077 34000 209.1183 340000 210.1261 270000 259.2432 23000 303.2331 400000 321.2437 3200000 END IONS BEGIN IONS SPECTRUMID=690 NAME=8-iso-PGA1 (LMFA03110008) SMILES=C(CCCCCC[C@H]1[C@@H](/C=C/[C@@H](O)CCCCC)C=CC1=O)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18-/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=6.56 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=14 57.0345 26000 109.0658 24000 113.0971 78000 163.1128 23000 177.1284 22000 191.1441 42000 209.1183 52000 219.1752 21000 221.1183 56000 223.134 25000 235.1339 190000 273.2224 97000 317.2121 360000 335.2226 74000 END IONS BEGIN IONS SPECTRUMID=693 NAME=17(RS)-10-epi-SC-D15-11-dihomo-IsoF (LMFA04020529) SMILES=C(CCCCC/C=C\C[C@@H](O)[C@@H]1C[C@H](O)[C@H](/C=C/C(O)CCCCC)O1)(=O)O FORMULA=C22H38O6 INCHI=InChI=1S/C22H38O6/c1-2-3-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20+,21+/m1/s1 ADDUCT=[M-H]- PEPMASS=397.2595 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=6.25 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=18 57.0345 46000 83.0502 52000 84.0216 180000 85.0294 150000 95.0501 24000 123.0451 24000 139.1128 160000 155.1077 610000 157.1234 25000 165.1285 98000 167.1078 24000 177.1285 88000 193.1234 98000 211.1339 48000 213.1133 63000 221.1183 270000 379.2488 22000 397.2594 2000000 END IONS BEGIN IONS SPECTRUMID=694 NAME=20-epi-20-F3t-NeuroP-DPAn-3 (LMFA04010526) SMILES=C(/[C@H]1[C@H](O)C[C@H](O)[C@H]1C/C=C\C/C=C\CCCCCC(=O)O)=C\[C@H](O)CC FORMULA=C22H36O5 INCHI=InChI=1S/C22H36O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,8,10,14-15,17-21,23-25H,2,5-7,9,11-13,16H2,1H3,(H,26,27)/b4-3-,10-8-,15-14+/t17-,18+,19-,20+,21-/m1/s1 ADDUCT=[M-H]- PEPMASS=379.2494 COLLISION_ENERGY=30eV RTINSECONDS=11.65 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=163 52.6308 1300 57.033 41000 57.9904 1200 58.7081 1300 59.0124 27000 60.4737 1600 61.9871 4000 62.0876 1400 69.0332 5800 71.0123 56000 71.0488 28000 73.0281 5500 75.5321 1500 76.3209 1600 81.033 1500 83.0488 50000 85.2438 1500 87.0073 48000 89.6761 1900 92.2744 4200 93.0695 3700 94.8121 9500 95.0488 45000 96.9585 1600 97.0644 66000 98.5974 1500 99.0438 23000 109.0644 12000 109.0885 1800 111.0801 17000 112.9849 2400 113.0594 59000 113.0959 2700 114.9442 1700 116.9271 10000 118.9648 3400 121.1013 2000 123.0802 22000 125.0957 4600 127.038 1500 127.1113 21000 128.7701 1500 129.7079 1700 130.8768 1900 130.9652 7400 133.1011 13000 135.1165 5900 137.059 2100 137.096 3900 138.0675 21000 139.0754 5700 141.0909 40000 142.0739 1500 143.0695 3400 143.106 9300 146.9599 170000 147.1165 8500 149.0958 5000 151.1116 11000 153.0912 2200 153.1271 11000 155.1057 3800 158.9776 35000 160.3421 1700 163.1118 7200 165.1281 4000 167.1067 21000 169.1227 7600 173.5515 1700 174.9237 18000 174.955 3600000 175.0595 1900 175.4387 1800 175.8646 2300 175.9585 8400 176.5073 1900 178.478 1800 179.1066 17000 181.1082 2800 181.1224 270000 181.1346 2000 187.1484 7400 189.1633 1800 191.1068 39000 193.1224 91000 195.1381 14000 201.1629 2500 209.1548 1700 215.1793 5300 219.1385 2200 221.154 4500 227.179 13000 233.1553 2200 233.1906 17000 239.1643 100000 241.1956 55000 242.9433 160000 243.0187 2600 245.2273 2300 247.1706 26000 249.1862 51000 253.1934 2600 255.2112 27000 259.1703 110000 259.1964 2100 259.2059 14000 261.1857 130000 267.6386 1700 271.1703 26000 271.2004 2100 271.2434 2500 273.1909 2700 273.2222 66000 275.2014 33000 277.1521 6900 277.1807 300000 279.1961 2400 281.2273 130000 282.8781 47000 285.1532 5500 285.1859 460000 285.2179 2800 287.2014 47000 289.181 40000 289.2172 150000 291.2317 2800 292.395 1900 299.2021 200000 299.2371 46000 303.1966 450000 305.2127 6600 307.2285 78000 310.8719 84000 311.1686 2500 315.2326 57000 317.2121 880000 317.2423 8100 321.2076 64000 325.2172 720000 325.6811 1800 331.9673 2000 333.1558 13000 333.1933 2200 333.2406 2500 335.1812 4200 335.2228 1200000 341.2114 2300 343.2278 530000 343.2609 2000 361.1721 2300 361.193 6800 361.2386 600000 361.2726 6800 379.1163 2500 379.1478 20000 379.249 5700000 379.3274 6900 379.3486 15000 379.377 3500 527.9358 1800 629.2967 2000 634.719 1900 1007.3129 2000 END IONS BEGIN IONS SPECTRUMID=695 NAME=20-F3t-NeuroP-DPAn-3 (LMFA04010527) SMILES=C(/[C@H]1[C@H](O)C[C@H](O)[C@H]1C/C=C\C/C=C\CCCCCC(=O)O)=C\[C@@H](O)CC FORMULA=C22H36O5 INCHI=InChI=1S/C22H36O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,8,10,14-15,17-21,23-25H,2,5-7,9,11-13,16H2,1H3,(H,26,27)/b4-3-,10-8-,15-14+/t17-,18-,19+,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=379.2495 COLLISION_ENERGY=30eV RTINSECONDS=12.07 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=122 79.0441 1400 83.0488 7000 83.9393 1300 85.0645 1400 87.0073 51000 87.1335 2700 89.6192 2800 90.6723 1600 92.3682 1500 94.721 1500 95.0488 51000 96.9588 1700 96.9841 1700 97.0644 72000 97.84 1700 99.0438 29000 99.5561 1700 100.291 1500 101.8507 1600 106.1858 1500 110.3159 2800 111.0435 2600 112.9843 6000 113.0594 71000 116.9274 12000 116.972 1500 118.9648 14000 123.1532 1500 124.1476 2900 125.2297 3100 127.0383 1500 130.8768 3600 130.9428 1800 130.9647 4400 137.0595 4200 139.075 2100 143.0696 4300 146.9599 280000 150.1355 1400 158.9775 46000 159.0647 2200 164.9257 4200 165.4924 1500 168.3569 3200 168.8619 1600 174.8682 2200 174.9239 23000 174.955 4800000 174.9792 12000 174.9869 23000 175.06 1700 175.2007 1500 175.9584 23000 178.5791 1500 181.1224 55000 191.1065 2400 193.1219 12000 196.8682 3900 197.9034 2100 199.4345 1600 201.8799 1700 217.901 4400 221.009 1600 226.362 1800 239.1647 16000 241.1953 4300 242.9431 200000 243.0179 6600 243.1219 1800 249.1859 7900 255.2112 1700 259.1703 14000 260.9332 1700 261.1856 17000 268.7676 1700 273.2238 4900 275.2012 1600 277.1806 51000 281.2272 19000 282.5924 1600 282.878 73000 285.1862 90000 287.2019 6300 289.1839 1700 289.2175 26000 299.1497 2700 299.2017 37000 299.2327 2000 303.1964 90000 307.2296 4500 310.8714 110000 311.1684 4400 313.0452 1700 317.212 200000 321.2072 5800 325.2174 140000 330.7394 1600 333.1561 31000 333.1918 5200 335.2228 250000 341.8446 1800 343.2275 110000 344.1072 3400 355.3694 1700 361.2386 130000 379.249 1300000 419.676 1700 433.7469 1900 455.9977 1900 463.2535 1600 475.2425 1700 510.0068 1700 534.261 1800 550.8918 1800 550.9886 1700 599.6609 1900 637.8626 2000 661.7851 3200 851.1287 1600 880.5992 1900 968.6447 1800 1033.2205 3900 END IONS BEGIN IONS SPECTRUMID=696 NAME=6-F1t-PhytoP-GLA (LMFA02030079) SMILES=C(/[C@@H](O)CCCCC(=O)O)=C\[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1CCCCC FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-3-4-8-14-15(17(21)12-16(14)20)11-10-13(19)7-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=30eV RTINSECONDS=7.3 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=149 51.4839 1900 55.2896 3500 57.033 29000 58.3514 1400 59.0124 150000 59.66 2100 60.9915 9900 62.8186 5500 63.5812 1300 64.9598 1500 68.4773 4900 69.0331 39000 69.5345 3600 70.7979 16000 71.0123 350000 72.6916 4900 75.1324 5200 76.0584 4800 77.0172 5400 77.3017 3000 81.0331 38000 81.2972 4400 81.6019 1700 83.0439 12000 83.0486 1100000 83.0537 5600 85.0643 150000 86.6395 5000 87.0073 17000 90.2645 6900 91.7765 1500 92.2746 23000 95.0488 5000 97.0645 43000 99.0439 3200 99.0799 250000 100.4131 5800 101.0595 4200 102.9473 24000 107.0487 4200 107.085 51000 109.0645 5200 111.0436 420000 111.0802 11000 112.2696 2500 113.0593 2500 113.0957 660000 116.8193 5100 116.9269 22000 123.0805 45000 124.6189 5900 125.0594 70000 127.0387 24000 129.0167 3600 129.0339 17000 129.0542 11000000 129.074 39000 135.1164 200000 137.95 5700 139.075 11000 139.1114 390000 143.07 390000 146.9242 4600 146.9372 40000 146.9599 60000 150.103 1900 151.0749 26000 151.1114 66000 153.1155 15000 153.1271 1100000 155.0702 110000 155.3788 5800 159.1169 3200 161.1217 4300 161.1323 990000 161.1459 5900 163.1114 19000 163.148 88000 165.0646 2800 165.1273 100000 167.1426 16000 169.086 11000 169.1221 40000 174.9548 180000 175.1481 18000 177.1268 3300 178.9766 3400 179.1269 7700 179.143 2500000 179.16 5700 180.3613 5400 181.1227 14000 181.1584 95000 184.5982 2800 189.1267 15000 189.777 2700 190.8505 6000 191.1432 3700 191.1796 140000 193.1589 170000 200.8789 3000 201.1645 9000 203.1796 56000 207.1381 130000 209.1904 6700 213.0082 9800 213.9021 1600 213.9236 1500 219.1751 50000 221.1904 520000 225.1485 43000 229.1591 76000 229.1954 780000 234.1301 1700 235.1699 79000 237.161 14000 237.1854 1600000 243.1761 5700 245.1911 28000 247.1433 3200 247.1699 890000 247.2062 1400000 247.2328 9500 253.1794 14000 255.1736 48000 255.1964 120000 259.1184 13000 263.1682 22000 263.1737 2600 263.2013 380000 265.1219 7400 265.1807 5100000 265.2102 24000 265.2219 18000 273.1562 9200 273.1859 1700000 277.5397 2900 283.1256 8000 283.1912 7300000 283.2557 20000 285.6458 6800 289.1804 14000 291.1623 8800 291.1963 3800000 309.2069 5000000 327.1361 13000 327.1562 8300 327.2174 8100000 327.2972 15000 END IONS BEGIN IONS SPECTRUMID=697 NAME=6(B)-epi-F1t-PhytoP (LMFA02030083) SMILES=C(/[C@H](O)CCCCC(=O)O)=C\[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1CCCCC FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-3-4-8-14-15(17(21)12-16(14)20)11-10-13(19)7-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m1/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=30eV RTINSECONDS=7.45 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Q Exactive Focus Orbitrap LC-MS/MS System ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=162 51.444 4300 52.9699 3700 53.053 4600 54.0347 3300 54.4583 6600 54.7249 3500 56.0295 6800 57.0331 59000 57.118 4400 57.7087 1500 59.0123 160000 60.9917 14000 67.7539 8200 67.9582 3100 67.9704 3200 69.0332 58000 70.7977 12000 71.0123 520000 71.0486 4600 72.7992 8500 73.9796 1400 75.1723 5700 77.302 4100 78.0896 6000 79.3253 5900 81.0331 49000 81.8043 28000 82.0774 5700 83.0437 7000 83.0443 4300 83.0487 1700000 83.0538 21000 85.0644 190000 87.0071 2600 92.2737 39000 96.9426 8000 97.0644 110000 98.772 3800 99.0435 2000 99.0799 420000 101.0592 24000 101.5895 7800 102.4255 7100 102.9475 4000 103.1665 1900 107.0489 3700 107.0849 28000 107.345 8700 109.0643 19000 111.0436 580000 111.0804 5400 113.0595 1800 113.0957 940000 116.927 16000 121.2591 6700 123.0799 37000 125.0595 94000 127.0388 21000 129.0341 84000 129.0542 16000000 129.074 29000 134.5374 8800 135.1165 260000 136.3368 1500 137.096 5000 137.1317 3700 139.1112 490000 141.5597 3600 143.0699 660000 146.9371 31000 146.9599 43000 151.0748 23000 151.1114 70000 151.4606 1700 153.1271 1500000 155.0702 180000 159.1169 27000 161.122 3400 161.1322 1300000 163.1113 17000 163.1478 130000 164.01 4300 165.1271 160000 166.5232 3800 167.1433 33000 169.0864 3800 169.1223 80000 169.7238 1800 174.1904 3500 174.9548 190000 175.1477 25000 177.1275 7400 178.6368 1600 178.9451 1700 178.9768 2600 179.143 3900000 179.1597 13000 179.3009 1700 181.1237 17000 181.1584 160000 183.6454 6400 189.127 27000 190.8508 2100 191.1432 14000 191.1795 220000 193.1587 230000 199.3026 1900 201.1638 12000 203.1797 45000 207.1382 190000 209.1901 5900 212.9478 1700 213.0076 3800 217.1599 8900 219.1745 85000 221.1905 720000 225.1486 57000 225.3454 4200 229.1596 63000 229.1956 1100000 235.1696 110000 237.1608 39000 237.1855 2200000 237.2108 14000 239.2013 5500 243.1761 9600 245.1904 88000 247.1436 4600 247.1699 1200000 247.2063 2000000 247.2326 7400 253.1804 19000 255.1733 35000 255.1962 160000 259.1195 5700 263.1725 19000 263.2013 510000 265.1223 11000 265.1808 7300000 265.2022 35000 265.2102 19000 267.4384 1700 268.168 2500 273.156 21000 273.186 2500000 280.9748 11000 281.2127 13000 283.1262 38000 283.1588 17000 283.1913 11000000 283.2565 11000 289.1806 48000 291.1618 23000 291.1965 6000000 305.9888 1800 309.207 8900000 309.28 7000 326.9768 1700 327.1367 21000 327.1559 14000 327.2175 15000000 327.2979 27000 END IONS BEGIN IONS SPECTRUMID=700 NAME=16-keto-16-B1-PhytoP (LMFA02030082) SMILES=C(C1C(=O)CCC=1/C=C/C(=O)CC)CCCCCCC(=O)O FORMULA=C18H26O4 INCHI=InChI=1S/C18H26O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12H,2-9,11,13H2,1H3,(H,21,22)/b12-10+ ADDUCT=[M-H]- PEPMASS=305.1758 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=119 50.6 9206.932617 55.3089 7266.461426 55.6037 7675.430176 55.9292 7670.807129 57.0345 42534.800781 59.0138 338147.96875 62.4464 8624.71582 69.0346 94891.953125 69.8782 8161.306641 70.2967 8638.917969 71.0139 16828.708984 71.0502 1949485.875 73.0294 8154.4375 80.0267 65107.09375 81.0345 162798.625 81.071 14047.889648 83.0502 222816.15625 93.0345 62955.800781 95.0502 213548.921875 97.0658 108056.5 106.0424 265261.6875 107.0502 89903.757812 108.058 18212.03125 109.0658 405295.875 111.0815 139217.21875 119.0502 46901.832031 120.058 68647.15625 121.0659 441880.15625 123.0451 8419.091797 123.0815 109354.382812 125.097 11405.053711 127.0763 27536.392578 131.0505 18427.541016 131.0865 10982.488281 133.0658 34761.570312 133.1019 13107.749023 134.0736 16844.316406 135.0815 187454.28125 137.0606 14068.621094 137.0972 70294.375 139.0764 65682.695312 139.1128 32657 141.0925 14840.446289 143.0503 33785.90625 143.0866 16865.197266 144.0581 73754.648438 145.0659 68274.523438 146.0372 40551.527344 146.0737 31348.789062 147.0452 91829.804688 147.0816 82708.148438 148.053 22742.90625 149.0609 18662.929688 149.0971 70042.390625 150.0685 31447.628906 151.1128 29467.357422 153.1283 15732.490234 157.0657 10894.736328 158.0734 11671.222656 159.0815 52794.9375 160.053 42080.589844 160.0891 20914.636719 161.0608 90422.3125 161.0893 12199.666992 161.0972 280260.25 162.0686 1379815.5 163.0766 25305.201172 163.1127 14766.668945 164.0843 393299.40625 165.0917 15738.306641 167.1079 8551.661133 171.082 13076.651367 171.1178 19669.171875 172.0895 20625.679688 173.0971 36064.078125 173.4708 47785.214844 174.1051 23594.576172 175.0764 33791.191406 175.1128 102184.992188 176.0842 12614.408203 176.1205 30532.878906 177.0919 17418.378906 177.1285 252322.03125 183.1019 10562.15625 185.0975 12301.766602 187.1126 37029.371094 187.1492 18130.548828 189.1285 923291.625 191.1442 20414.972656 197.1183 204609.828125 199.1333 21698.978516 203.1078 22575.529297 203.1442 76639.671875 205.1598 435129.0625 206.3551 8657.220703 208.2085 8878.28418 209.1183 195954.84375 211.1338 62916.3125 213.1284 34160.914062 215.1077 18473.957031 215.1445 17071.294922 219.1754 30200.1875 221.1183 1044893.9375 223.1339 154417.796875 225.1646 18619.595703 231.139 231803.796875 232.1459 10356.880859 233.1183 499524.96875 235.1339 105183.882812 243.1754 139314.09375 245.1545 21101.849609 247.1337 30268.605469 249.1496 1542768.375 259.1696 10217.973633 261.1859 51971.964844 263.1651 137893.9375 269.1546 202608.109375 287.1652 1226153 305.1758 5323493 END IONS BEGIN IONS SPECTRUMID=701 NAME=(9S,12S,15S)-d10-13-PhytoF[13R,16R] (LMFA02040033) SMILES=C(CCCCCCC[C@H](O)/C=C/[C@H](O)[C@]1([H])O[C@]([H])(CC)[C@@H](O)C1)(=O)O FORMULA=C18H32O6 INCHI=InChI=1S/C18H32O6/c1-2-16-15(21)12-17(24-16)14(20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15-,16+,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=343.2126 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=73 50.7679 28499.302734 51.8335 28256.457031 55.0189 42733 57.0345 623584.5625 58.006 62413.507812 59.0138 80856.28125 64.2804 25807.347656 68.1182 34038.457031 69.0345 82301.585938 71.0138 38793.09375 71.0502 171944.546875 75.5515 30120.666016 81.0345 98787.390625 81.4261 32734.027344 81.7005 32391.064453 83.0502 293524.0625 84.0218 40359.570312 85.0295 268377.15625 87.0451 1491857.25 93.0346 50113.320312 95.0502 132138.734375 97.0659 194122.796875 99.0451 146064.25 109.0658 125875.34375 111.045 92095.859375 112.053 84648.59375 121.0657 65113.324219 123.0814 92203.8125 125.0608 34186.703125 125.0971 322000.0625 127.1129 114354.835938 132.0828 30244.822266 135.0813 70229.9375 137.0972 66944.28125 141.1285 37443.65625 153.0921 69405.34375 163.1129 179735.546875 165.1285 69994.398438 167.1437 41987.140625 171.1027 1178639.75 173.472 70823.570312 177.1286 36474.617188 181.1234 80246.15625 183.1391 34230.5625 185.1183 184802.671875 191.1441 97702.734375 193.1598 356035.9375 197.1183 43782.429688 199.1338 111378.648438 200.1052 45667.46875 205.1601 74516.828125 209.1184 307926.3125 211.134 138848.796875 219.139 69239.65625 221.1183 48473.371094 221.1544 51516.859375 223.134 187119.46875 225.1136 32585.044922 229.1442 85215.71875 235.1339 229858.078125 237.1496 2505808.5 245.1911 53857.164062 247.1337 35586.464844 249.1494 165425.125 253.1449 63107.480469 255.1602 667327.625 256.7567 29550.560547 267.1602 54647.75 289.1814 127070.5 298.8847 32272.09375 307.1912 53668.714844 325.2021 298045.875 343.2126 17863914 END IONS BEGIN IONS SPECTRUMID=702 NAME=Tetranor-4R-4-F4t-NeuroP (LMFA03110358) SMILES=O[C@@H](CCC(=O)O)/C=C/[C@H]1[C@@H](C/C=C\C/C=C\CC)[C@H](O)C[C@@H]1O FORMULA=C19H30O5 INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-15-16(18(22)13-17(15)21)11-9-14(20)10-12-19(23)24/h3-4,6-7,9,11,14-18,20-22H,2,5,8,10,12-13H2,1H3,(H,23,24)/b4-3-,7-6-,11-9+/t14-,15-,16+,17-,18+/m1/s1 ADDUCT=[M-H]- PEPMASS=337.2021 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=N/A CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=78 53.3035 8804.639648 57.0345 91271.226562 59.0138 67629.351562 66.8615 8663.5625 67.0553 11641.841797 69.0346 101599.515625 71.0138 132920.90625 71.0502 114214.710938 73.0295 38028.5625 75.7859 9000.624023 79.9573 18147.949219 81.0346 24056.59375 83.0502 108525.101562 85.0296 8267.678711 85.0659 11910.517578 91.0554 20196.285156 93.0346 19882.839844 95.0502 83276.492188 95.0866 37416.691406 96.9601 103166.875 97.0658 20098.169922 101.0244 1158337.375 105.0711 9221.304688 106.0422 11360.041992 109.0658 54700.398438 111.0814 19674.412109 115.04 45631.03125 119.0502 20359.714844 121.066 31862.396484 123.0451 9361.552734 123.0815 107497.773438 127.0401 9961.550781 131.0863 23006.320312 134.0738 13529.962891 135.0813 14515.798828 135.6904 10246.986328 137.0973 11292.24707 145.0661 8636.229492 147.0814 29031.671875 147.1181 18153.371094 148.0893 21713.035156 149.0972 107871.679688 149.1334 28967.244141 151.1129 38016.792969 160.09 11867.746094 161.1337 11990.484375 173.1335 34136.335938 173.4672 20334.162109 173.4762 37711.007812 174.0684 8828.850586 175.1492 26516.230469 177.1285 194276.109375 189.128 12517.333984 191.1442 47922.957031 199.1491 17850.955078 201.1648 39954.605469 203.1441 165412.546875 203.1806 35036.820312 203.2613 9827.575195 213.165 41089.78125 217.1597 53418.625 219.1757 8784.425781 229.1597 17527.121094 229.1959 9675.381836 231.1754 450740.75 239.1807 104576.3125 247.1705 83368.546875 255.1762 8688.491211 257.1549 15900.883789 257.1911 346523.40625 265.1807 19347.113281 275.1654 110778.796875 275.2018 9647.87793 283.1701 32355.412109 293.1759 289468.53125 301.1808 95636.007812 319.1915 257984.1875 337.2022 2809583.75 END IONS BEGIN IONS SPECTRUMID=703 NAME=14-F3t-NeuroP-DPAomega-3 (LMFA04010528) SMILES=O[C@@H]1[C@@H](CCCCCC(=O)O)[C@@H](/C=C/[C@@H](O)C/C=C\C/C=C\CC)[C@H](O)C1 FORMULA=C22H36O5 INCHI=InChI=1S/C22H36O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6,8,14-15,17-21,23-25H,2,5,7,9-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,15-14+/t17-,18-,19+,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=379.2489 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=5.17 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=25 59.0136 22000 71.0136 29000 83.05 56000 123.0814 25000 157.087 24000 179.1077 120000 181.1233 110000 193.1234 21000 197.1184 26000 205.1234 24000 207.1026 120000 233.1183 46000 259.1703 23000 261.186 41000 277.1811 25000 285.186 29000 289.2174 35000 303.197 28000 317.2125 98000 325.2176 47000 335.223 110000 343.2281 51000 351.2182 30000 361.239 65000 379.249 1500000 END IONS BEGIN IONS SPECTRUMID=704 NAME=18-F3t-IsoP (LMFA03110362) SMILES=C(CCC/C=C\C/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CC)(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-15(21)12-13-17-16(18(22)14-19(17)23)10-8-6-4-3-5-7-9-11-20(24)25/h3,5-6,8,12-13,15-19,21-23H,2,4,7,9-11,14H2,1H3,(H,24,25)/b5-3-,8-6-,13-12+/t15-,16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=stepped HCD collision energy 20–40–60% RTINSECONDS=4.56 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Fisher Orbitrap ID-X Tribrid ION_SOURCE=ESI IONMODE=Negative PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand Num peaks=50 59.0138 130000 69.0345 59000 71.0139 33000 83.0502 140000 97.0658 31000 110.0373 76000 111.0451 35000 111.0815 140000 119.0502 40000 119.0866 29000 121.0658 23000 125.097 24000 137.0973 62000 139.0764 21000 147.118 34000 163.1128 75000 165.0921 23000 165.1285 170000 169.0871 40000 171.1026 210000 173.0967 24000 173.1337 57000 175.1129 96000 181.1234 98000 191.1077 130000 191.1441 170000 193.0867 21000 193.1234 350000 199.1493 24000 209.1183 190000 217.1234 67000 217.1598 29000 219.1026 130000 221.1185 39000 227.1808 29000 235.134 110000 238.121 120000 245.1183 21000 245.1911 170000 253.1959 60000 261.1861 43000 271.1707 27000 271.2069 48000 279.1966 29000 289.1809 130000 297.1859 60000 307.1915 770000 315.1964 68000 333.2071 200000 351.2176 2800000 END IONS BEGIN IONS SPECTRUMID=706 NAME=Maresin 2 (LMFA04050004) SMILES=C(CC/C=C\C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=15.84 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=112 68.8 4000 70.8 2666.6667 71.2 2000 72.8333 8000 73.3 2000 93 4000 120.9167 6000 132.775 8000 133.3 2666.6667 133.8 2666.6667 134.2 2666.6667 143.2 2000 146.9615 133330 148.7 4666.6667 149.0444 12000 151.05 8000 151.4 2000 159.0917 62667 167.0319 107330 172.7 3333.3333 173 2000 173.3 2000 175.2 2000 176.6 8666.6667 177.1148 62667 180.8 2000 183.8 2000 187.0962 47333 187.8 3333.3333 188.1 6000 188.4 2666.6667 188.8 2000 191.1208 76667 192.7 9333.3333 193.16 18667 194.6 2666.6667 194.8 6666.6667 195.2 4000 200.6 2666.6667 200.8 2000 201.02 12667 202.7 34000 203.1143 16667 204.6 2000 205 8666.6667 205.2 2666.6667 213.2 2666.6667 215.1 2666.6667 216.9386 100000 218.7 2000 219.4 2666.6667 221.069 269330 223.2 2666.6667 230.8 8000 232.0707 242000 233 2000 246.9 2666.6667 248.7375 14000 249 12667 249.2 4000 250.2 2666.6667 254.7 2000 255 2000 255.3 2666.6667 258.825 3333.3333 263 2666.6667 264.7 2666.6667 268.8 2666.6667 270.7 4666.6667 271.2167 3333.3333 272.6 2000 272.8 2666.6667 273.2 8666.6667 274.9 3333.3333 275.2 2000 276.7 8000 277.0571 7333.3333 277.3 2000 278.6 4666.6667 279.2 68000 279.5 4666.6667 288.5 2000 290.875 48000 292.6 2000 292.8 3333.3333 293.125 5333.3333 294.7 9333.3333 295.075 2000 296.8 6666.6667 297.0857 10000 297.3 7333.3333 298.8855 73333 302.825 4000 303.3 2000 308.6375 6000 310.675 5333.3333 310.9 4000 311.2 2000 315.2375 5333.3333 315.5 4000 316.7 2000 319.0299 178670 323.1 2666.6667 327.2 3333.3333 330.675 10000 331.0071 19333 331.2625 3333.3333 338.9768 253330 340.9125 22667 341.24 7333.3333 343.8 4000 358.977 982670 END IONS BEGIN IONS SPECTRUMID=707 NAME=Neuroprotectin D1 (LMFA04040001) SMILES=C(CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=13.92 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=182 58.6 1428.5714 59.15 2142.8571 62.8 2857.1429 92.6 4285.7143 92.9 12143 93.3 1428.5714 94.8 2142.8571 95 2142.8571 97.05 1428.5714 100.5 1428.5714 101.2 4285.7143 106.9 3571.4286 107.5 2857.1429 108.2 1428.5714 109.8 1428.5714 110.075 6428.5714 110.3 8571.4286 110.75 1428.5714 111 3571.4286 111.2 4285.7143 112.5 11429 112.9184 50714 122.9363 264290 132.7 2857.1429 135.1 2142.8571 135.9214 135000 136.7053 40000 137.0905 23571 144.7 1428.5714 145 2142.8571 147.3 1428.5714 149.2 2142.8571 150.7 10714 151.05 5714.2857 151.8 2142.8571 152.9883 697860 154.9 1428.5714 160.83 7857.1429 161.1 2857.1429 161.4 2857.1429 163 6428.5714 163.175 2142.8571 163.4 1428.5714 164.8 2857.1429 166.7 6428.5714 170.6 2857.1429 171 5000 172.7 2857.1429 172.925 2142.8571 174.9 2857.1429 176.9 3571.4286 177.325 2142.8571 178.8 7857.1429 179.25 2857.1429 180.9 10714 181.225 6428.5714 182.6667 4285.7143 183.9 1428.5714 185 1428.5714 186.1 3571.4286 186.8 2142.8571 187.7 2142.8571 187.9 12143 188.3714 7142.8571 188.6 2142.8571 189.1 4285.7143 190.5 4285.7143 191 9285.7143 192.6 3571.4286 192.925 2142.8571 194.9188 185000 197 2142.8571 198.6 1428.5714 198.9571 12143 200.9558 62143 202.5 1428.5714 203.2 2857.1429 203.4 2857.1429 204 1428.5714 204.6 8571.4286 205.2833 5714.2857 206.0066 175000 212.4 1428.5714 213.2 1428.5714 214.6 5000 215.1286 2142.8571 216.9771 195710 219.025 15714 220.2 2142.8571 220.8 5000 221.1 8571.4286 221.4 2857.1429 222.6 1428.5714 222.9923 35000 224.9 2142.8571 225.2 2142.8571 226.8 5714.2857 227 2142.8571 227.7 2142.8571 228.69 18571 228.9 6428.5714 229.7 1428.5714 230.9 6428.5714 232.9 10000 234.8 10714 235.15 5000 236.8 1428.5714 238.7 1428.5714 238.9 1428.5714 239.3 3571.4286 240.8 3571.4286 241.05 2857.1429 243.1385 24286 245.0697 47857 246.5 1428.5714 246.9 10000 247.15 12143 247.4 5714.2857 248.9 5000 250.81 10000 251.2 4285.7143 252.8 2142.8571 253.05 5714.2857 254.9 260000 256.8333 4285.7143 257.2 2142.8571 258.5 2142.8571 258.9167 3571.4286 259.1 2857.1429 260.9122 67143 262.6 2142.8571 264.8 2857.1429 265.3 2142.8571 266.8 1428.5714 267 1428.5714 267.8 2142.8571 270.5 4285.7143 270.8 10000 271.1389 24286 271.9631 58571 273 5714.2857 274.9076 97143 276.8349 74286 278.6714 9285.7143 278.9 30714 279.1286 57143 280.6 1428.5714 280.9 1428.5714 282.8 2857.1429 283.25 1428.5714 286.9 3571.4286 289 10714 289.275 2142.8571 289.9 28571 290.2 8571.4286 290.38 5714.2857 290.6 2857.1429 290.9375 7857.1429 291.2 3571.4286 292.4 1428.5714 293.05 5714.2857 294.9 14286 295.1467 9285.7143 297.2 88571 298.9704 155710 304.1 2142.8571 310.6 2142.8571 311.0875 5714.2857 314.8687 15714 315.2667 5714.2857 315.5 6428.5714 317.1 2857.1429 318.9466 154290 323 5714.2857 323.6 1428.5714 331.04 5714.2857 331.2 5714.2857 338.9147 156430 341.0935 34286 341.5 5714.2857 343 1428.5714 358.9896 492140 END IONS BEGIN IONS SPECTRUMID=708 NAME=10(11)-EpDPE (LMFA04000035) SMILES=C(CC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.37 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=99 58.7333 5000 59.3 4000 66.8 3000 67.1 6000 68.8 2000 71.2 3000 80.9 3000 92.7 2000 95.1158 42000 106.5 2000 106.9 5000 119.1733 17000 120.9897 215000 129.3 2000 135.0703 156000 136.9 2000 137.1 2000 147.1 6000 147.3 6000 149.035 199000 150.8 3000 153.0383 872000 160.99 49000 163 3000 163.2 3000 164.9975 66000 170.8 2000 173.2 3000 176.025 12000 177.1 12000 177.4 14000 178.8 3000 180.6333 36000 180.9 36000 181.1643 69000 186.8 2000 187 2000 188.7 3000 189.1333 17000 189.5 5000 190.1036 108000 192.7 5000 193.03 22000 193.2 9000 193.97 42000 194.375 6000 198.8 2000 201.3 4000 202.7333 7000 206.7 2000 207.0333 9000 209.3 3000 211.1 2000 216.775 3000 218.9 2000 227 4000 227.2 7000 235.1 2000 236.8 3000 243.1 7000 244.8625 14000 245.1 4000 245.4 3000 247.2 2000 253 5000 253.9 3000 255.1 3000 256.6 9000 257.0333 4000 258.8 2000 261 3000 262.9 5000 263.8 3000 267.1 3000 274.5 7000 275.0556 22000 276.7 5000 277.0833 8000 277.3 2000 279 6000 281.1074 108000 282.7389 40000 282.9 40000 283.1 17000 292.7 2000 292.9 4000 293.075 7000 293.3 3000 294.7143 23000 295.1 8000 299.1684 82000 302.9459 209000 303.5 4000 312.6 2000 315.125 35000 322.9744 395000 325 14000 325.2267 9000 342.9429 1161000 END IONS BEGIN IONS SPECTRUMID=709 NAME=10,11-DiHDPE (LMFA04000040) SMILES=C(CC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-11-14-17-20(23)21(24)18-15-12-9-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=17.82 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=52 72.975 26667 120.775 6666.6667 121.1444 3888.8889 149.0639 105000 153.0318 618890 161.2 3888.8889 165.1 8888.8889 165.3 4444.4444 167.0758 129440 179.06 8333.3333 180.9333 11111 181.24 3333.3333 181.4 5000 183.1111 73333 186.7833 3888.8889 187.08 5555.5556 189.0625 28333 189.8 5000 190.1 11667 193.0024 80000 193.9 7777.7778 194.3 20556 203.125 5000 207.0485 63333 211.0829 113330 217.02 12778 242.9 3888.8889 243.4 3333.3333 245.1 2777.7778 272.6 3888.8889 273.0667 17778 277 3888.8889 281.1737 93333 283.2 2777.7778 286.9 3333.3333 290.9 7222.2222 292.3833 3333.3333 292.9643 17778 294.7833 8333.3333 296.7 2777.7778 299.184 41667 300.9366 70556 311.2 3888.8889 312.9733 20556 317.1273 20000 321.0241 121110 325.0429 9444.4444 325.4333 4444.4444 333.04 3333.3333 340.9385 318890 343.1771 140560 361.0863 1810000 END IONS BEGIN IONS SPECTRUMID=710 NAME=10-epi-10-F4t-NeuroP (LMFA04010050) SMILES=C(CC/C=C\C/C=C\C[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18-,19+,20-,21+/m1/s1 ADDUCT=[M-H]- PEPMASS=377.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.84 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=76 109.9 2857.1429 112.8667 20000 113.3 3571.4286 118.8 2857.1429 142.9 2857.1429 143.1833 3571.4286 152.9588 182140 161 2857.1429 177 2857.1429 179.01 83571 188.95 2857.1429 195 5714.2857 200.7353 17143 201.15 10000 202.8355 50000 204.9 7857.1429 205.1 11429 208.9 4285.7143 212.65 10000 212.9 3571.4286 213.1 19286 216.6 5000 216.8 4285.7143 217.03 5714.2857 218.9 5714.2857 220.7167 5714.2857 221.1 7142.8571 228.8 6428.5714 231.2 4285.7143 232.6 9285.7143 233.1 16429 234.6667 10714 235.3 3571.4286 237.2 2857.1429 240.9 5714.2857 241.2 2857.1429 250.9 3571.4286 252.8875 13571 261 3571.4286 268.6 4285.7143 270.8 7142.8571 272.5625 6428.5714 272.925 14286 273.32 2857.1429 277.1 2857.1429 282.6 14286 282.9 7142.8571 288.8 6428.5714 289.1 3571.4286 289.4 2857.1429 293.1125 51429 293.5 2857.1429 294.9316 185000 296.86 4285.7143 297.1 14286 297.3833 7857.1429 299.1 4285.7143 312.5 3571.4286 312.8417 16429 313.075 4285.7143 314.8 2857.1429 315.1429 25714 316.8859 69286 322.9133 17857 323.4 3571.4286 332.8385 30000 333.2517 82143 335 3571.4286 336.9714 22857 341.0452 41429 341.4055 13571 356.6 6428.5714 357.05 17857 359.0182 81429 359.5 7857.1429 377.1889 1435000 END IONS BEGIN IONS SPECTRUMID=711 NAME=10-F4t-NeuroP (LMFA04010058) SMILES=C(CC/C=C\C/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=377.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.52 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=57 109.975 4666.6667 112.9 9333.3333 113.275 4666.6667 143.075 6000 153.0537 377330 155.02 9333.3333 161.0929 12667 176.67 7333.3333 178.9247 110670 181 6000 181.22 6000 201.0125 36000 202.5 9333.3333 202.87 29333 205.1706 33333 209.3 4000 212.66 18667 213.0583 10000 218.7733 11333 221.2 6666.6667 228.7 7333.3333 229 4000 232.6588 19333 233.1 10000 235 8000 240.9 6666.6667 252.7 4666.6667 253.1 10000 271.15 10000 272.6 6666.6667 273.125 18000 279 10000 279.2 4666.6667 282.8 10000 283.06 4000 287.4 4000 288.8 5333.3333 289.06 22000 292.6 10000 292.8739 12667 294.8617 190000 296.8286 9333.3333 297.2389 50667 312.5 7333.3333 312.7 5333.3333 313.1 22000 315.1755 68667 316.9383 76667 323.1774 44667 333.1933 114000 336.6 8666.6667 336.81 6000 341.1307 113330 356.9222 22667 357.2 7333.3333 359.157 187330 377.1958 2541300 END IONS BEGIN IONS SPECTRUMID=712 NAME=(+/-)-10-HDoHE (LMFA04000027) SMILES=C(CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-21(23)19-16-13-10-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.59 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=61 56.8 5555.5556 59.2 2777.7778 92.9 3333.3333 95.2 2222.2222 108.9571 6111.1111 109.2 3333.3333 135.1474 26111 135.5 2222.2222 137.0875 16111 146.6 3888.8889 149.0333 3888.8889 153.01 649440 161.0769 229440 162.7357 12222 163 19444 163.4 5000 174.9 2777.7778 175.5 2222.2222 181.036 328330 187.1 2222.2222 189.1 39444 189.3 12222 190.2419 86667 192.8667 2222.2222 193.1 2222.2222 197.2 2222.2222 201.1 2222.2222 205.1833 3333.3333 207.4 2222.2222 226.8346 50000 227.2722 21667 231 2222.2222 234.8 2777.7778 243.3 3888.8889 245.1 2777.7778 247.1 3333.3333 253 2222.2222 254.96 11667 256.9333 15000 260.78 6111.1111 261.13 3888.8889 262.82 9444.4444 263.175 3888.8889 272.7333 2222.2222 273.1833 11667 274.86 8888.8889 275.26 6111.1111 276.8 2222.2222 277.1 2777.7778 281.1843 297220 282.9807 53889 294.8857 22778 295.1 11111 298.5 3333.3333 299.1085 108330 301 2777.7778 302.9239 221110 314.9903 54444 322.9141 342220 325.2676 77222 342.9636 1266100 END IONS BEGIN IONS SPECTRUMID=713 NAME=8(E),12(Z)-10-HODE (LMFA02000436) SMILES=C(CCCCCC/C=C/C(O)C/C=C\CCCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11-12,15,17,19H,2-7,9-10,13-14,16H2,1H3,(H,20,21)/b11-8-,15-12+ ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=20.24 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=23 138.93 28000 139.2 6000 155.0098 223330 183.0673 3410700 195.2 7333.3333 208.9687 21333 212.9667 12667 217.2 7333.3333 227.1625 28000 228.9548 108000 233.25 12000 234.9788 58000 244.875 30667 245.2 10667 246.7917 58000 247.1542 12667 250.85 10667 251.1545 30000 254.9333 98000 266.9686 208670 274.9356 140670 277.1401 540000 295.0967 1669300 END IONS BEGIN IONS SPECTRUMID=714 NAME=11(12)-EpETE (LMFA03000002) SMILES=C(CCC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h3-4,6,8-10,12-13,18-19H,2,5,7,11,14-17H2,1H3,(H,21,22)/b4-3-,8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.69 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=73 69.15 3636.3636 94.7333 4545.4545 107.05 12727 107.3 7272.7273 109.119 28182 120.7 10000 121 23636 121.3 9090.9091 133.3 3636.3636 134.745 51818 135.1 51818 135.2722 63636 136.7 3636.3636 141.1 13636 143.3 4545.4545 149.02 62727 149.8 3636.3636 151.2 10000 153 4545.4545 153.3 9090.9091 158.9 4545.4545 162.9952 59091 164.7 3636.3636 164.9667 3636.3636 165.2 4545.4545 167.0542 474550 176.7 5454.5455 177 3636.3636 177.35 7272.7273 179.0298 370910 190.8 5454.5455 191.1 3636.3636 194.9 31818 195.215 62727 200.7 3636.3636 201.0824 30000 201.4 4545.4545 206.9875 17273 207.2 21818 207.47 6363.6364 208.0867 55455 219 3636.3636 223.1 3636.3636 228.9 10909 233.1 3636.3636 234.9191 76364 240.2 3636.3636 240.7 10000 241.2 5454.5455 247.12 9090.9091 248.6154 13636 249 17273 255.164 145450 256.6786 20000 257 13636 257.2 21818 266.5 11818 266.886 86364 268.6 12727 269.025 24545 272.7 11818 273.1633 80000 276.5 12727 276.7136 67273 277 67273 277.2324 88182 288.884 43636 289.2778 4545.4545 296.9798 347270 299.0125 75455 301.8 7272.7273 302.1 3636.3636 316.9418 2061800 END IONS BEGIN IONS SPECTRUMID=715 NAME=(+/-)11,12-EpETrE (LMFA03080004) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C1OC1C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.47 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=73 58.7 2307.6923 59.0333 5384.6154 59.3 4615.3846 68.9 2307.6923 71.1 2307.6923 95.4 2307.6923 106.7 4615.3846 106.9 7692.3077 107.3143 8461.5385 109.2 2307.6923 123.1 9230.7692 132.6 3846.1538 133.1 3846.1538 134.6 3846.1538 134.95 40000 138.7 14615 139.2 13077 144.975 3076.9231 148.7 11538 148.9591 16154 149.3682 17692 150.7 4615.3846 151 3846.1538 151.3 3076.9231 152.825 2307.6923 153.2 9230.7692 161 2307.6923 162.8931 113080 165.2 2307.6923 167.0484 790770 169.0806 16923 170.7 2307.6923 177 3846.1538 179.0499 451540 179.9 10000 181.1667 6153.8462 188.8 4615.3846 189.2 3076.9231 194.9786 31538 203 30000 203.4167 7692.3077 207.0364 60769 208.0483 123850 219.175 3076.9231 221.2 4615.3846 229.0167 3846.1538 231 6153.8462 232.7 3846.1538 233.0667 3076.9231 233.3 4615.3846 236.5 5384.6154 236.8 2307.6923 237.1 22308 241.2 2307.6923 248.975 11538 250.96 20000 252.4 4615.3846 252.825 24615 253.3 6923.0769 255.2 7692.3077 257.14 162310 258.8571 53846 263.7 2307.6923 269.0643 8461.5385 270.905 28462 275.1441 90000 278.9478 187690 290.9845 201540 298.8411 226150 301.1432 182310 303.7667 7692.3077 304.3 2307.6923 318.9925 1580000 END IONS BEGIN IONS SPECTRUMID=716 NAME=11,12-DiHETE (LMFA03060079) SMILES=C(CCC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h3-4,6,8-10,12-13,18-19,21-22H,2,5,7,11,14-17H2,1H3,(H,23,24)/b4-3-,8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=14.99 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=39 148.9533 19545 162.7 37727 163.0722 13182 163.3 4090.9091 167.042 917270 176.94 17727 178.9213 46818 180.9722 35455 195.0529 22727 197.1464 138180 207.0789 110910 207.735 25000 208 10455 208.2 4545.4545 216.7 4545.4545 217.1 4090.9091 225.0609 190000 246.9091 34091 253.025 24091 255.1557 96818 264.976 17727 266.6179 65000 266.919 38182 267.2054 11818 268.9345 68182 271.05 9090.9091 273.1429 42273 274.9495 118180 279 10000 286.6886 39091 287.1 10000 291.1561 49091 292.9704 27727 294.9394 230000 299.0464 74091 306.8474 108180 314.9563 513640 317.1281 240000 335.0234 2842300 END IONS BEGIN IONS SPECTRUMID=717 NAME=(+/-)11,12-DiHETrE (LMFA03050008) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C(O)C(O)C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=17.27 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=21 112.8969 72857 163.0579 105000 167.0571 2428600 169.0858 482860 179.058 145710 181.1 87143 197.1013 330710 207.0741 92857 208.0326 164290 225.0494 94286 233.0327 112860 253.068 69286 255.1382 270710 256.9862 190710 275.1612 127140 277.0045 133570 296.8025 142140 301.1811 300710 316.9776 252860 319.1886 992860 337.1798 5800700 END IONS BEGIN IONS SPECTRUMID=718 NAME=11-dehydro-2,3-dinor-TXB2 (LMFA03030013) SMILES=C1[C@H](O)[C@H](C/C=C\CC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1=O FORMULA=C18H28O6 INCHI=InChI=1S/C18H28O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,19-20H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+/m0/s1 ADDUCT=[M-H]- PEPMASS=339.1813 COLLISION_ENERGY=-15 - -25 RTINSECONDS=7.26 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=179 58.9872 529000 61.2 1000 82.7 1333.3333 83.1 2000 84.6 1666.6667 84.9 3333.3333 85.4 1000 86.825 1666.6667 87.1 1333.3333 94.6 2666.6667 94.8 1000 95 1333.3333 95.2 1000 96.6 3000 96.8 2333.3333 97.2563 18333 99.1 2333.3333 106.4 1000 106.9 1333.3333 108.7 5666.6667 108.875 2000 109.125 4333.3333 112.9316 127670 114.6 1000 115.0154 4000 117 4666.6667 118.9 2666.6667 120.84 3666.6667 121.2 1000 122.8 1333.3333 123.3 1000 131.0875 3333.3333 133.0659 130330 135 1000 135.3444 7000 136.74 14000 137 17000 137.2882 4666.6667 138.625 1000 138.9875 3333.3333 141 1333.3333 141.2333 1333.3333 146.6 1000 147.3 1333.3333 150.8833 11000 151.1643 10333 152.7417 10333 153.0125 3666.6667 153.33 2333.3333 155.0646 90333 156.8 2000 157.3 1666.6667 160.775 1333.3333 162.9 1333.3333 164 1000 164.8 4666.6667 165.2 1333.3333 165.4 1000 168.775 1000 169.1 1666.6667 171.3 2000 172.975 1000 174.8182 6666.6667 175.15 1333.3333 177.0108 40333 179.0443 95667 180.1841 129330 180.975 110000 181.4667 1333.3333 182.8 1000 184.7 1000 186.6 1666.6667 186.875 3333.3333 187.3 1333.3333 188.86 4666.6667 189.1 1666.6667 190.8333 7000 192.9 3333.3333 193.3 1333.3333 193.8 1000 194.1 1333.3333 194.3 1000 194.7 4000 194.9 1666.6667 197.0394 292330 203 2000 204.8 2000 205.1 1333.3333 205.8 1333.3333 206.9 2000 207.2 4666.6667 207.5 1333.3333 208.7 1666.6667 209 1333.3333 210.8 2333.3333 211.2 2000 212.7 2666.6667 212.9 1333.3333 213.2 1333.3333 213.4 1333.3333 215.0736 148670 217.075 35000 218.5 1666.6667 218.8 2000 219.3 1333.3333 220.775 1666.6667 221 1000 221.2 1333.3333 222.8857 11333 223.3583 3666.6667 224.6 1000 224.9 1333.3333 225.2 1333.3333 226.8 1000 228.9 1000 229.5 1000 230.6 1333.3333 230.925 6666.6667 233.1221 242000 235.1217 425000 236.75 2000 237.2 2000 238.6333 17000 238.9 9333.3333 239.0647 9333.3333 240.825 2000 242.6 2000 244 1333.3333 245.1 16667 246.6 1666.6667 247 2333.3333 249.1 2333.3333 250.8286 5666.6667 251.12 5333.3333 251.3 2333.3333 252.5 2333.3333 252.825 4666.6667 253.1 4000 253.3 4333.3333 254.9714 22333 256.9321 71667 258.8 8333.3333 259 19333 259.2769 33000 260.5 3333.3333 260.9 6333.3333 261.35 1000 264.5286 3666.6667 264.9167 3333.3333 270.7 2666.6667 270.9333 1333.3333 273 1666.6667 274.6 8333.3333 275.0563 5333.3333 275.3 3000 277.0975 200670 278.9816 61000 279.5 1666.6667 279.9 1666.6667 280.625 7333.3333 281 3000 289 2000 290.6333 2333.3333 290.9 1666.6667 294.9233 31333 296.6875 4000 296.9667 1333.3333 297.8 1333.3333 298.97 28000 300.75 7333.3333 301.1 1000 303.1 1666.6667 306.9286 2666.6667 310.9 1000 318.8702 34333 320.9815 33333 322.1 1000 338.9767 159330 339.9 1000 END IONS BEGIN IONS SPECTRUMID=719 NAME=11-dehydro-TXB2 (LMFA03030004) SMILES=C1[C@H](O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1=O FORMULA=C20H32O6 INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=367.2126 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.53 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=49 112.7 60000 113.4 40000 122.9 20000 135.1 30000 160.6 360000 161.1 360000 161.5 50000 163.05 50000 169.2 20000 171.1 20000 191.2 50000 192.975 40000 193.3 40000 203.025 50000 204.6 80000 205 40000 205.2909 220000 207.1 40000 208.8 20000 209.4 20000 215.1 20000 230.8 20000 235 20000 235.2 20000 242.6 30000 243.1 880000 243.3872 1270000 244.85 20000 261.0357 450000 261.43 100000 263.08 90000 278.8 140000 279.13 80000 279.5 60000 282.8 30000 284.9 90000 285.1 30000 286.96 520000 287.3864 900000 289.1683 1370000 305.1254 8750000 306.8 60000 307.05 180000 307.4 70000 327 30000 331.1283 1290000 347.1 30000 349.1517 5190000 367.1075 5700000 END IONS BEGIN IONS SPECTRUMID=720 NAME=11-dehydro-TXB3 (LMFA03030009) SMILES=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)C/C=C\CC)OC(=O)C[C@@H]1O)(=O)O FORMULA=C20H30O6 INCHI=InChI=1S/C20H30O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=365.2126 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.22 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=103 112.99 21481 120.7 1851.8519 133.1 2222.2222 134.8455 11111 135.1714 3703.7037 140.5333 6666.6667 140.8 7037.037 141 2962.963 141.2333 2962.963 146.6 2222.2222 146.82 2962.963 150.6 1851.8519 158.8471 19259 161.1032 92593 162.6 2222.2222 162.775 4444.4444 163.2 3703.7037 169.0404 75926 170.9 2592.5926 171.3 1851.8519 177.3 1851.8519 185.1 1851.8519 186.8 2222.2222 189.0579 88889 189.7 2962.963 189.95 1851.8519 190.9577 150370 193.1857 6666.6667 196.7 2592.5926 196.9 2222.2222 199.1 1851.8519 200.9829 218890 202.6 8888.8889 203.4 2222.2222 205.0681 121480 206.7 24815 207.0118 3333.3333 207.3643 14815 208.82 8148.1481 210.8 1851.8519 211.2 2962.963 212.9875 4444.4444 214.7167 2222.2222 215.0625 2222.2222 216.93 12593 220.675 3703.7037 221.1867 7407.4074 222.9278 24074 228.8 5185.1852 231.0833 8148.1481 232.9207 203700 234.083 81852 234.9 3703.7037 235.2 1851.8519 236.05 28519 236.7 4814.8148 241.05 137410 242.7 2592.5926 243.0182 14815 244.5667 8518.5185 244.9667 19259 248.9842 19630 250.6833 2962.963 253 1851.8519 257.1 2962.963 259.114 109260 260.9351 100000 261.8 1851.8519 262.9156 53333 264.6833 5925.9259 265.15 5185.1852 266.7125 5185.1852 267.175 2962.963 271.3 1851.8519 277.1773 51481 278.1 11852 278.7333 4444.4444 281.0647 27037 282.9532 180740 284.4 1851.8519 285.1259 145190 287.1101 107040 291.2 1851.8519 295 2962.963 298.9 1851.8519 300.6 2592.5926 301.0538 11481 303.1518 1345900 304.9324 452220 305.9 6296.2963 306.0929 7777.7778 311 3703.7037 317.2 1851.8519 321.0324 25556 321.4 2222.2222 321.9 2962.963 323.0423 127410 324.7 9259.2593 324.925 8888.8889 329.154 191480 344.9582 26667 347.1177 749630 365.106 986670 END IONS BEGIN IONS SPECTRUMID=721 NAME=(+/-)-11-HDoHE (LMFA04000028) SMILES=OC(=O)CC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CC FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.86 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=78 56.8167 3750 66.8 2500 67.1 1875 85.2 2500 92.8333 3750 94.6 7500 94.8625 3125 95.1 3750 95.2625 6875 109.1 1875 118.7 3750 118.99 6250 119.3154 3125 121.079 297500 125.3 1875 132.8 3750 133.16 6250 135.1529 19375 146.9 1875 147.175 1875 148.992 278750 164.9755 126880 176.625 6875 177.1357 28125 189.2333 4375 191 3125 192.7 7500 193.15 65625 194.1548 78125 201 4375 201.3 1875 206.8 1875 209.2333 2500 216.975 1875 225.8833 5000 227.0105 21250 227.4 1875 231.3 1875 234.6 1875 235.3 2500 244.9667 15000 254.66 6250 254.9 1875 256.9 10000 257.2 3125 260.5375 4375 261.2 10000 262.5 2500 262.7 2500 263.0167 8125 263.3 2500 266.6 3125 267.175 2500 272.7 6875 274.6 2500 274.94 7500 276.6667 2500 277.05 8125 278.6 3125 278.8 1875 279.2 6250 281.1491 88125 283.0367 52500 292.825 1875 293.2 2500 294.8143 26250 295.1 3750 298.6 5000 299.15 41250 300.9 5000 302.9366 183750 315.0024 47500 315.6 1875 322.9387 386250 324.9 8125 325.2 10625 328.2 1875 342.9503 1295000 END IONS BEGIN IONS SPECTRUMID=730 NAME=12S-HHTrE (LMFA03050002) SMILES=C(=C/C/C=C/C=C/[C@@H](O)CCCCC)/CCCC(=O)O FORMULA=C17H28O3 INCHI=InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1 ADDUCT=[M-H]- PEPMASS=279.1966 COLLISION_ENERGY=-15 - -25 RTINSECONDS=16.39 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=54 59.1 5555.5556 80.7 12222 80.9 7222.2222 81.1636 20556 96.9 3333.3333 98.5 2777.7778 98.7 9444.4444 99.0952 26667 106.8 8333.3333 109.1 3888.8889 112.6143 8888.8889 112.9769 36667 113.2 10000 113.4 5555.5556 132.6167 3888.8889 133.0067 25000 133.4 5555.5556 134.9827 378890 153.2 2777.7778 163.1842 92222 176.8222 6111.1111 179.085 687780 181.1 5555.5556 188.73 9444.4444 189.2273 72778 190.8 7222.2222 191.075 3333.3333 192.9 2777.7778 197.15 2777.7778 202.6 2777.7778 202.9 3333.3333 203.3167 2777.7778 210.8375 10556 211.24 4444.4444 212.6 2777.7778 217.1757 250560 218.8 32222 219 44444 219.2 7222.2222 222.9 4444.4444 223.1125 3888.8889 229.0219 48889 230.7714 37778 231.19 67778 235.22 68889 236.6167 3333.3333 236.9 3333.3333 237.1 2777.7778 238.9458 129440 250.7797 65556 251.2 6666.6667 258.9309 274440 261.1425 226110 278.9385 2037800 END IONS BEGIN IONS SPECTRUMID=722 NAME=(+/-)-11-HEPE (LMFA03070030) SMILES=OC(=O)CCC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CC FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,9-6-,10-7-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.01 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=23 116.9647 19355 121.0851 80968 140.7923 23871 148.8545 20645 149.2 5806.4516 149.4 3870.9677 167.0578 375160 176.9 13871 195.0415 186770 201.1696 14194 228.9 13548 234.8526 54516 248.7512 15806 255.1015 113230 256.8928 76129 266.8784 166770 268.9176 96129 273.0922 66774 276.9656 212900 288.9519 70000 296.9141 521290 299.1194 80968 316.9264 2800600 END IONS BEGIN IONS SPECTRUMID=723 NAME=11-HETE (LMFA03060085) SMILES=C(O)(=O)CCC/C=C\C/C=C\CC(O)/C=C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.44 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=50 148.8 6666.6667 154.9 3333.3333 160.8 4444.4444 165.8 2222.2222 167.0347 886670 177 2222.2222 177.2 2222.2222 192.6 2222.2222 194.7 5555.5556 195.1143 15556 203.125 3333.3333 204.9 2222.2222 205.1 8888.8889 210.6 2222.2222 219 3333.3333 221.1 3333.3333 230.8 5555.5556 231.2 7777.7778 232.6 10000 236.7 4444.4444 236.925 7777.7778 237.3 10000 239.0667 7777.7778 240.8 3333.3333 241 2222.2222 241.2 4444.4444 248.65 4444.4444 250.9 21111 252.7 7777.7778 252.95 8888.8889 253.3 5555.5556 256.8 7777.7778 257.0167 5555.5556 257.3333 4444.4444 258.6 10000 259 5555.5556 259.2417 7777.7778 269 11111 270.7667 25556 271.3 4444.4444 273.4 4444.4444 275.1676 121110 277.3 2222.2222 278.9857 177780 283.5 3333.3333 286.7 3333.3333 290.9596 170000 298.9552 207780 301.0778 94444 319.0324 1387800 END IONS BEGIN IONS SPECTRUMID=724 NAME=alpha-12(13)-EpODE (LMFA02000040) SMILES=C(CCCCCCC/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8- ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.4 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=20 179.1 8965.5172 183.0909 32414 195.0539 313100 212.6 6551.7241 212.9773 25862 215.0875 7586.2069 216.6929 11034 227.04 13793 228.9503 111030 235.0463 42414 244.855 40345 246.7 28966 247.1675 17241 251.1556 14138 254.95 105860 266.994 206210 274.9281 192410 277.2132 353790 279.8222 12414 295.0632 2190700 END IONS BEGIN IONS SPECTRUMID=725 NAME=12(13)-EpOME (LMFA02000038) SMILES=C(CCCCCCC/C=C\CC1OC1CCCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8- ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.86 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=20 179 4782.6087 181.97 16957 183.0631 267390 193.1 38261 195.0943 144350 196.13 39130 205.075 16957 211.091 126960 223.0642 129130 224.1786 29565 232.9393 36087 242.8667 18261 243.3 3913.0435 244.9622 53913 249.082 84783 252.9473 172610 265.0975 134350 272.9347 286960 275.157 176520 293.0859 2689100 END IONS BEGIN IONS SPECTRUMID=726 NAME=12,13-DiHOME (LMFA02000230) SMILES=OC(=O)CCCCCCC/C=C\CC(O)C(O)CCCCC FORMULA=C18H34O4 INCHI=InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8- ADDUCT=[M-H]- PEPMASS=313.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=15.2 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=22 59.078 22969 129.0045 212660 142.8751 99375 183.1025 1498000 186.8437 64219 188.9816 27969 195.118 172810 208.9631 41719 212.9894 42188 228.969 55313 230.9297 191720 232.9639 37813 244.9421 45938 251.0362 25313 252.9517 125940 264.9156 42656 272.8948 199220 277.1684 472500 292.927 184530 295.1678 1428400 311.206 82188 313.1691 3352000 END IONS BEGIN IONS SPECTRUMID=727 NAME=(+/-)-12-HEPE (LMFA03070031) SMILES=C(CCC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.44 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=22 109.0509 47813 117 16250 134.9928 74063 136.7231 10000 137.0172 12500 163.0182 51875 179.1005 490630 201.0083 30625 207.0059 45938 208.0548 96563 234.8478 66563 248.9294 22813 255.1848 135940 256.9492 79375 266.9831 167810 268.9426 83750 273.0878 91875 276.9242 221250 288.9569 66250 296.9141 525310 299.1054 91875 316.9415 2973400 END IONS BEGIN IONS SPECTRUMID=729 NAME=12S-HETrE (LMFA03050036) SMILES=C(CCCCCC/C=C\C=C\[C@@H](O)C/C=C\CCCCC)(=O)O FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h8,10-11,13-14,17,19,21H,2-7,9,12,15-16,18H2,1H3,(H,22,23)/b11-8-,13-10-,17-14+/t19-/m0/s1 ADDUCT=[M-H]- PEPMASS=321.2435 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.6 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=48 80.9 2500 134.8 2500 157 3125 163.2 2500 164.9286 11250 165.4 2500 166.7 6250 181.0635 707500 181.9227 55625 182.3667 7500 190.6 3750 191.0909 21250 191.4 2500 204.68 8750 205.06 5625 209.0898 303750 209.9833 91250 216.75 4375 225.1 2500 232.825 5625 234.72 6875 235.0167 3125 236.8667 3125 240.6333 5625 241.1 24375 242.0364 33125 245 2500 252.8926 71250 254.6265 79375 255.0227 32500 257.2375 3125 258.7 6875 259.1625 36875 259.475 9375 260.983 56250 265 5625 270.9 8125 273.0215 76250 277.2138 40625 280.9458 191880 285.3 2500 288.8 2500 290.6 2500 292.5444 11875 293.3113 82500 300.8981 333750 303.1159 441880 321.1446 1608100 END IONS BEGIN IONS SPECTRUMID=732 NAME=12-oxo-ETE (LMFA03060019) SMILES=C(/C/C=C\CCCC(=O)O)=C/C=C/C(=O)C/C=C\CCCCC FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.25 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=41 58.9 4444.4444 59.3 3888.8889 106.7 7222.2222 107.092 55000 116.8 5555.5556 134.9 5000 135.28 7222.2222 140.5 3888.8889 141.2 5000 153.051 603890 161.1074 71111 163.1459 120560 179.0971 152780 204.92 5555.5556 205.25 4444.4444 219.2174 62778 228.9167 10556 230.7833 6111.1111 231.0786 18333 231.4 5000 234.8125 48333 237.2 3333.3333 240.9 11667 245.0333 8333.3333 248.8 7222.2222 249.2 4444.4444 254.9909 27778 255.46 5000 256.8077 36111 257.1656 22222 266.982 112220 268.58 15000 268.9 41111 269.1 12222 273.1516 822220 276.887 144440 288.9833 51667 296.9374 369440 299 10556 299.2611 15556 316.9405 2025600 END IONS BEGIN IONS SPECTRUMID=733 NAME=12-oxo-LTB4 (LMFA03020024) SMILES=C(C(=O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCC FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=-15 - -25 RTINSECONDS=15.69 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=79 58.975 11538 59.2333 3076.9231 64.8 2307.6923 65 6153.8462 108.995 58462 111.3 3846.1538 112.6 3076.9231 112.9375 6923.0769 129.0066 587690 134.8 3846.1538 135.2 4615.3846 140.885 40769 141.3 4615.3846 151.1 2307.6923 153.0014 270770 154.9983 530000 156.9 5384.6154 159.1 4615.3846 160.5 2307.6923 166.8 3076.9231 167.2 2307.6923 177.0136 43846 179.008 1117700 186.9 3076.9231 190.8 42308 191.1111 17692 199 3846.1538 200.9 10769 201.07 16154 203.2119 84615 203.9 2307.6923 216.9889 9230.7692 219.1633 170000 221.7 6153.8462 222.175 14615 224.7 2307.6923 226.7 2307.6923 230.8 3076.9231 242.6 2307.6923 242.8 2307.6923 243.125 18462 244.6 2307.6923 245.1333 4615.3846 245.4 3076.9231 246.8 2307.6923 248.9 3076.9231 249.1 4615.3846 250.86 13077 252.7333 3076.9231 253.125 16154 255.325 2307.6923 257.3 2307.6923 262.7 3076.9231 264.7 6923.0769 265 9230.7692 265.2 3846.1538 266.8428 75385 269.025 7692.3077 269.3 3846.1538 271.109 248460 272.8906 98462 273.5 2307.6923 276.7 2307.6923 282.75 6153.8462 283.2 3076.9231 284.7 15385 284.9154 20769 285.1 10000 289.0154 30769 290.9821 29231 291.4333 3076.9231 292.8933 144620 304.6 9230.7692 304.9 9230.7692 305.1857 23846 312.9235 246150 315.0486 128460 317.9 2307.6923 332.9256 1201500 END IONS BEGIN IONS SPECTRUMID=734 NAME=13(14)-EpDPE (LMFA04000036) SMILES=C(CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.28 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=91 68.8 3684.2105 69.1 3157.8947 94.7 3684.2105 94.95 4210.5263 95.2 2105.2632 107.0378 30000 107.4 4210.5263 108.6 5263.1579 109.1857 27895 121.0816 55263 132.75 10526 133.1 14211 133.4 2105.2632 135 3157.8947 136.6 2105.2632 136.9167 8421.0526 137.34 3157.8947 147.0667 4210.5263 147.4 2105.2632 149.1 21053 149.3318 7894.7368 151.2 3157.8947 153.0583 14737 159.1 3157.8947 161.0547 146840 162.8625 4210.5263 164.9 3157.8947 166.6667 3684.2105 167.1 2631.5789 173.0625 4736.8421 175.0529 23684 176.8583 4736.8421 177.2 4736.8421 177.4 8947.3684 178.9 2631.5789 179.1 3157.8947 179.3 2105.2632 186.9 2631.5789 188.9 16842 189.1273 24211 191.1615 24211 193.1638 262630 203.2 4210.5263 205.1359 125790 206.9 4210.5263 215 3684.2105 221.08 33684 222.1 2631.5789 226.8235 10526 227.2462 40526 229 3684.2105 232.9304 41053 234.0864 91579 234.9167 2631.5789 235.2 2105.2632 243.3 3684.2105 245.3 6842.1053 246.9 2631.5789 252.62 5263.1579 254.9 2631.5789 256.6273 14737 257.2 2631.5789 258.9 2631.5789 260.7 11579 263.0375 2631.5789 266.8 3157.8947 267.05 3684.2105 273 3684.2105 273.4 3157.8947 274.7 7894.7368 275.0167 7894.7368 276.9 4210.5263 277.125 6842.1053 278.91 7368.4211 281.1476 171050 282.8 40526 283.1714 5263.1579 292.9357 11053 294.6 5789.4737 295.0625 27895 299.1362 87368 302.9656 216320 307.5 2105.2632 308.1 2105.2632 312.9 2105.2632 314.9 34211 315.1657 60000 322.9436 400000 325.0515 57368 325.4162 17895 342.9588 1385800 END IONS BEGIN IONS SPECTRUMID=738 NAME=13,14-dihydro-15-keto-PGD2 (LMFA03010022) SMILES=[C@H]1(CCC(=O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=11.73 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=37 112.6 7058.8235 113.0935 31176 162.8 19412 163.3 37647 175.0412 1086500 176.7167 14118 186.9 11176 187.2 7647.0588 188.7312 10588 189.2 7058.8235 192.9522 21765 203.2 5294.1176 207.0372 2156500 208.8767 410000 216.9303 56471 219.0256 642350 225.0403 56471 226.8711 175880 235.0576 72941 236.8 18235 246.8782 154120 248.9 37059 250.9323 42353 253.2 7058.8235 266.5 11176 266.9737 118240 268.9275 240000 271.0075 111760 282.9697 41765 286.6167 28824 290.9853 207060 297.2087 15882 310.8986 116470 315.1198 1691800 330.8736 128820 333.1637 3414700 350.9654 344120 END IONS BEGIN IONS SPECTRUMID=739 NAME=13,14-dihydro-15-keto-PGD1 (LMFA03010255) SMILES=[C@H]1(CCC(=O)CCCCC)C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-18,22H,2-14H2,1H3,(H,24,25)/t16-,17-,18+/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=12.26 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=18 113.0196 55556 177.0813 83889 209.0832 1202800 210.9527 116670 221.0682 1519400 228.9882 42778 248.9515 176670 264.7 12222 268.9269 102220 270.9422 158330 272.9207 83333 292.9613 205560 308.8956 41111 313.0017 136670 317.1813 780000 332.9378 170560 335.1635 6198900 352.9575 427780 END IONS BEGIN IONS SPECTRUMID=740 NAME=13,14-dihydro-15-keto-PGE1 (LMFA03010145) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-17,19,23H,2-14H2,1H3,(H,24,25)/t16-,17-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=-25 - -35 RTINSECONDS=11.37 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=54 57.0818 29474 95.155 20526 96.8571 12105 113.0422 901580 123.007 120530 124.88 12632 136.8 12632 137.0917 7368.4211 157.3 4210.5263 161.2 4210.5263 164.7 35263 165.0286 20526 165.2789 10526 166.9065 55263 170.88 6842.1053 177.0186 407890 178.6 5263.1579 179.2062 24737 185.0889 376840 188.85 27895 190.8917 12632 194.95 15263 196.9959 120000 199.1 20526 203.0024 81579 204.7 5263.1579 205.0727 12105 209.0864 2273700 210.8533 102110 217.0333 20000 218.9943 55789 221.0468 2783700 226.8639 34737 228.9953 111050 235.1368 34737 239.09 25789 244.9227 48947 247.1917 7894.7368 248.9022 86316 250.8286 8947.3684 253.2 4210.5263 264.8526 28421 266.8233 28421 269 33684 270.9318 18947 273.1027 153160 292.9556 82632 299 14211 308.9351 51579 312.9933 34211 317.1566 688420 332.8048 30526 335.1716 1297900 353.0568 93684 END IONS BEGIN IONS SPECTRUMID=741 NAME=13,14-dihydro-15-keto-tetranor Prostaglandin D2 (LMFA03010245) SMILES=[C@H]1(CCC(=O)CCCCC)C(=O)C[C@H](O)[C@@H]1CCC(=O)O FORMULA=C16H26O5 INCHI=InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-13,15,19H,2-10H2,1H3,(H,20,21)/t12-,13-,15+/m1/s1 ADDUCT=[M-H]- PEPMASS=297.1707 COLLISION_ENERGY=-15 - -25 RTINSECONDS=6.98 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=62 58.7 2222.2222 58.9278 6666.6667 59.2286 2222.2222 71.21 3703.7037 109.0633 28519 113.0387 97407 120.988 79259 128.684 11852 129.1333 42963 138.9786 131850 141.0042 15556 149.2 2222.2222 153.0082 115190 154.7 7777.7778 154.925 3333.3333 159.1 1851.8519 160.9 1851.8519 162.9 1851.8519 163.9167 4074.0741 165.1542 42593 168.4 1851.8519 168.85 6296.2963 170.98 4814.8148 173.24 4074.0741 174.9 1851.8519 178.9167 3703.7037 180.7 5555.5556 181.0571 4444.4444 182.8 4444.4444 192.8895 26667 194.74 4074.0741 196.8 3703.7037 200.7667 6666.6667 201.2 2222.2222 203.0167 2592.5926 206.2833 4444.4444 207.0829 123330 208.8 2222.2222 209.1 2962.963 212.5 4814.8148 212.8 21111 213.084 12963 213.375 2222.2222 214.9981 31852 216.7 7037.037 217.1111 21481 218.9811 75926 228.8 2222.2222 232.7 9259.2593 233.1818 3333.3333 235.0774 180000 236.94 62222 252.7 5925.9259 253.0278 26667 254.8923 27407 256.9325 30370 257.3 2222.2222 261.1144 297410 268.9714 6296.2963 277.0609 33704 279.0852 1128500 297.0636 295190 END IONS BEGIN IONS SPECTRUMID=742 NAME=13,14-dihydro-15-keto-tetranor Prostaglandin E2 (LMFA03010246) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCC(=O)O FORMULA=C16H26O5 INCHI=InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-14,18H,2-10H2,1H3,(H,20,21)/t12-,13-,14-/m1/s1 ADDUCT=[M-H]- PEPMASS=297.1707 COLLISION_ENERGY=-15 - -25 RTINSECONDS=7.73 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=119 57.04 5200 58.5 1600 58.8 8000 59.3 1600 68.7833 2800 71 1600 81.0067 10800 92.7 2800 93.0333 2400 94.5 1200 94.8625 3600 95.1333 1600 99.1 1200 101.1 1600 106.9 6000 107.07 8800 107.3 3200 109.0022 762000 113.0323 516400 115 1200 121.0088 134800 122.9551 69200 124.7 1600 125 1600 125.4 2400 131.225 1200 132.5 6400 132.9286 2400 133.3 2000 134.8467 36400 135.4 3200 138.9485 130400 140.5 8000 140.7 3600 140.92 6000 141.325 2400 144.8 1200 145.1 1600 147 1600 148.5667 1600 148.8 1600 151.0824 43600 152.8833 165200 154.75 8000 158.5 1200 160.3 1600 161 1600 163.1 1200 164.9468 78400 167.1 1600 168.6818 7200 169.0167 7200 170.7 3600 170.9833 2000 171.3 2800 173.1429 8000 174.63 9200 174.9833 2000 176.7 3200 179.2 1200 180.9 5200 181.3 2000 182.8 4400 183.3 1200 185.1 1600 186.9 2000 188.62 4800 188.9778 4800 191 4000 192.8 13200 193.1167 18800 194.6 5600 194.8 7600 195 2800 196.5667 2400 196.95 10000 198.9 2000 199.2 1200 200.6 1200 200.9 4400 201.1 1600 202.6 2800 203.1667 10800 206.1 2000 207.05 12400 208.7 2000 209.14 6000 211.2 1600 212.8097 57600 215.0384 66400 216.2 1600 217.1423 466000 218.85 32800 222.7 1600 229.0765 9600 231.0176 54400 232.6 4000 233.0611 8000 233.4 1600 235.0433 66000 236.8947 70400 238.6 1200 238.9 1600 248.9 8400 249.1 2400 252.9393 38000 254.9167 33200 255.7 1200 256.5 3200 256.9829 34000 260.5 2400 261.0357 33600 264.9 1200 268.7 3200 269.025 2800 269.4 2800 276.9594 46800 279.0992 603600 296.943 173200 END IONS BEGIN IONS SPECTRUMID=743 NAME=13,14-dihydro-PGF2alpha (LMFA03010079) SMILES=[C@H]1(CC[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H36O5 INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,15-19,21-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=355.2490 COLLISION_ENERGY=-30 - -38 RTINSECONDS=10.07 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=135 56.8 8333.3333 58.8737 25000 59.2 6666.6667 68.65 16667 69 6666.6667 71.2833 5000 82.85 10000 83.1875 5833.3333 92.7 15833 94.9 4166.6667 96.6 5833.3333 96.8 4166.6667 97.0364 11667 98.7 25833 99.0758 80000 104.98 20000 107.1105 17500 108.936 42500 110.8909 33333 111.4 4166.6667 113.0871 320830 120.8 4166.6667 121.3 6666.6667 122.9375 16667 124.7 5833.3333 125.1333 19167 126.8765 31667 127.3 5833.3333 129.1 7500 134.8 8333.3333 135.4 4166.6667 138.65 27500 139.275 25833 140.7 13333 142.8 9166.6667 146.6 14167 146.8625 4166.6667 147.1583 10000 148.7 4166.6667 149.2667 15000 159.1 10833 163.0333 30000 164.6 16667 164.8 5833.3333 165.02 10000 165.3357 11667 166.9412 59167 168.9 7500 169.1 5000 171.0349 138330 173 20833 175.1032 181670 176.8875 8333.3333 177.4 4166.6667 179.175 20000 181.1632 75833 182.6 5000 183 18333 183.2667 6666.6667 184.8375 7500 185.17 20000 185.4 7500 187.3 5833.3333 190.9917 116670 193.0756 430830 194.9167 10000 197 76667 200.7 5000 201.1 21667 202.8 10833 203.3 8333.3333 204.94 40000 206.7 15000 207 6666.6667 207.5 5833.3333 209.1478 82500 211.1076 357500 212.9364 29167 219.1765 357500 221.0667 33333 221.4375 4166.6667 222.6692 10833 223.1278 46667 226.9933 19167 230.9769 70833 232.9 12500 234.8857 30833 235.44 5000 237.1675 255830 240.8 5000 246.8714 17500 247.26 8333.3333 248.6 6666.6667 249.0778 33333 249.3667 6666.6667 250.7 20000 251.1 10833 251.3 7500 252.5 5000 253.0133 22500 253.3 28333 255.1133 15000 257 26667 257.3062 26667 262.9655 71667 263.3059 35833 265.0226 60833 266.73 19167 266.9 19167 267.3267 36667 272.7 24167 273.1 10000 273.2833 4166.6667 275.1722 970000 281.069 85833 283.2083 323330 287.2 4166.6667 291 60833 291.324 59167 293.1796 364170 294.9923 26667 301.0587 206670 309.0585 57500 309.4 15833 311.1702 2590800 314.8458 39167 317.3 7500 319.0977 500830 326.8833 6666.6667 334.7375 5000 335.19 12500 337.1933 795830 352.87 9166.6667 353.2 8333.3333 355.2164 1804200 END IONS BEGIN IONS SPECTRUMID=744 NAME=13S-HOTrE(gamma) (LMFA02000173) SMILES=C(=C/C/C=C\C=C\[C@@H](O)CCCCC)/CCCCC(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.43 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=35 92.8 3636.3636 112.8 4545.4545 113.225 13636 147.1 4545.4545 148.9279 112730 161 5454.5455 166.9 30909 176.7 28182 176.9 13636 177.1286 27273 178.7 5454.5455 179.1 6363.6364 190.8333 4545.4545 191.1 3636.3636 193.0893 987270 195.2 5454.5455 204.9 3636.3636 210.7308 15455 226.6 4545.4545 227.3 3636.3636 229.05 13636 231.14 175450 233.04 28182 242.8 20909 243.3 6363.6364 244.8692 42727 245.2 5454.5455 249.0652 118180 251.1 3636.3636 252.9289 167270 256.8 3636.3636 264.9078 96364 272.8628 320000 275.1443 532730 293.0737 2469100 END IONS BEGIN IONS SPECTRUMID=745 NAME=(+/-)-13-HDoHE (LMFA04000029) SMILES=C(CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.37 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=77 59 2105.2632 69.1 2105.2632 118.9 2631.5789 120.9763 135260 131.1 2105.2632 132.9571 11579 135 4210.5263 147.2 2105.2632 148.8 11053 149.2 25789 149.7778 5263.1579 150.1167 2631.5789 150.7 2105.2632 159.2 2631.5789 163.3 2105.2632 164.8 4210.5263 165 8421.0526 165.2 2631.5789 174.7 3157.8947 174.9625 2631.5789 176.6 2631.5789 177.1213 40526 178.5 2631.5789 188.85 8421.0526 189.1 5789.4737 189.3 10526 193.1056 732110 199.2 2105.2632 201.0625 5789.4737 201.4 2105.2632 202.82 13684 221.0171 218950 222.0444 10000 222.34 3684.2105 227.2231 41579 229.2 2105.2632 230.9 2105.2632 236.95 5789.4737 239.1 3157.8947 243.2 6842.1053 245 2631.5789 247.15 6842.1053 254.7 5263.1579 254.95 6842.1053 256.6778 9473.6842 256.9 2631.5789 257.1 3684.2105 260.84 8421.0526 262.8333 15263 264.6 2105.2632 267.1 2105.2632 272.6 6315.7895 273.2 2631.5789 274.65 6315.7895 275 10000 275.3 2631.5789 276.7571 13684 277.2 2631.5789 279.2 2105.2632 281.1502 243680 282.5 12105 282.8536 25789 283.2833 35263 287.14 6315.7895 291.9 2105.2632 293.0364 7368.4211 294.8 22105 295.2 4210.5263 299.1551 85789 302.896 220530 314.66 12632 315 12632 315.2 10526 322.9383 367890 325.1453 88421 328.1 2105.2632 342.9794 1255800 END IONS BEGIN IONS SPECTRUMID=746 NAME=Coriolic acid (LMFA02000154) SMILES=C(CCCCCCC(=O)O)/C=C\C=C\C(O)CCCCC FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=20.2 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=11 195.0838 671200 228.9171 81200 234.8237 50000 244.7429 16000 246.8174 38000 251.075 23200 254.9833 86000 266.9575 184000 274.9574 162400 277.1733 997600 295.1293 4839200 END IONS BEGIN IONS SPECTRUMID=747 NAME=13-HOTrE (LMFA02000029) SMILES=C(CCCCCCC/C=C\C=C\C(O)C/C=C\CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+ ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.08 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=22 193.1289 33043 195.0886 254350 196.1156 86522 205.0652 24348 210.8 13478 211.175 3913.0435 223.0726 162610 224.1327 59130 231.1214 18696 232.5 3913.0435 232.8706 24348 242.9 16957 243.1818 25652 244.9423 50000 249.1 87826 250.7222 14348 252.9009 163910 256.0903 24348 264.9609 111300 272.9294 328260 275.1532 231300 293.0873 2732200 END IONS BEGIN IONS SPECTRUMID=751 NAME=14(15)-EpETE (LMFA03000003) SMILES=C(CCC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,12-3-,13-10- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.7 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=38 117.1583 16429 120.7793 8928.5714 121.065 20357 121.3 3928.5714 125 28571 147.025 21786 163.0355 28571 175.1195 68571 189.4 3928.5714 190.7 5714.2857 190.9 5357.1429 191.148 16429 200.8 28571 201 14286 201.2303 14286 203.0852 43929 205.0895 10000 207.0627 400360 219.1478 155000 221.072 28214 228.978 22857 230.8 6428.5714 234.92 121430 246.855 21429 247.1667 16071 248.1221 68929 248.875 4285.7143 249.1 5714.2857 255.1425 135710 256.93 76429 266.8925 173930 268.9 79643 273.1241 83929 276.9191 171070 288.9862 56786 296.9194 461430 299.1013 102140 316.9241 2752500 END IONS BEGIN IONS SPECTRUMID=753 NAME=14,15-DiHETE (LMFA03060077) SMILES=C(CCC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,12-3-,13-10- ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=14.76 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=27 127.0465 49200 176.8643 29600 203.0456 77200 207.0889 1566400 219.0653 109200 220.95 45200 237.0607 167200 246.9132 65600 248.1208 148800 249.0636 17200 252.8924 39600 255.0427 90000 265.1092 112800 266.9276 60800 269.0172 56800 273.225 44000 274.8522 111600 286.8143 48400 290.825 6000 291.168 37600 292.9146 33200 294.9615 224400 299.0757 104800 306.8839 105200 314.9226 509600 317.2185 274400 335.0634 3378400 END IONS BEGIN IONS SPECTRUMID=754 NAME=(+/-)14,15-DiHETrE (LMFA03050010) SMILES=C(/C=C\C/C=C\CCCC(=O)O)/C=C\CC(O)C(O)CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=16.44 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=46 129.0351 110000 163.0209 42375 174.7 5000 175.1345 12458 193.0617 9125 195.3 3416.6667 200.7 2500 203 2458.3333 207.111 996750 218.9251 20208 219.2812 25875 220.7 3708.3333 221.1 4666.6667 233.2 2458.3333 236.6 9333.3333 237.0598 98625 245.2 2500 254.8 9541.6667 255.5 18167 256.6 3958.3333 257.243 53583 263.2 2500 266.5 2166.6667 268.8 7000 269.1 6041.6667 275.0547 9333.3333 276.9 4583.3333 277.2 6666.6667 281.6 2500 287 4333.3333 288.7 2833.3333 289.2 8791.6667 291.2875 7500 292.8 9166.6667 293.1 3041.6667 296.7 5208.3333 301.1477 146290 308.7798 6583.3333 309 6583.3333 316.45 2416.6667 316.8639 23583 317.1 6083.3333 319.1833 235670 334.8 3125 335 3125 337.1393 1704800 END IONS BEGIN IONS SPECTRUMID=755 NAME=(+/-)-14-HDoHE (LMFA04000030) SMILES=C(CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.59 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=80 93 4375 94.9 2500 106.9333 13125 107.3 4375 108.7 3125 108.95 28750 119.4 1875 132.7 2500 133.04 6875 134.8 2500 136.7333 4375 136.9 4375 137.3 5000 150.775 1875 152.8 2500 153.3 1875 158.6 2500 161.0272 156880 163.4 1875 174.8 1875 176.925 1875 177.275 1875 179 1875 179.3 1875 188.6 3125 189.06 19375 189.3 5625 191 8125 201.325 1875 205.0467 168130 206 2500 206.6 1875 207.1 1875 207.3 1875 215.1 1875 226.8625 6875 227.1571 13125 233.0098 32500 233.8 66250 234.15 128130 234.9 1875 236.7 1875 242.1 1875 245.1 6250 249.1 3125 252.6 1875 253.3 1875 254.9 5000 256.7 6250 257 5000 257.2 2500 258.7 2500 260.8 3125 261.1 3125 263.0353 17500 266.9 3125 273.1222 6875 274.8333 4375 275.2286 5625 276.75 5000 278.5 1875 278.8 2500 279 3750 281.1484 138130 283.0167 49375 292.6 1875 293 4375 294.7 14375 295.1 7500 298.9621 50625 299.416 15000 302.9583 220000 314.6235 10625 315.0667 46250 322.9548 362500 324.9182 18750 325.3 13125 325.4833 50000 327.8 2500 342.9544 1241300 END IONS BEGIN IONS SPECTRUMID=756 NAME=alpha-15(16)-EpODE (LMFA02000041) SMILES=C(CCCCCCC/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/b6-4-,12-10- ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=20.83 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=21 192.7933 16522 193.18 26522 204.9308 13478 206.9214 11304 209.128 53478 210.94 29565 221.1096 50000 223.1616 195650 231.0068 75217 232.8 26087 233.0875 39565 235.0908 1016100 236.9937 10000 242.9211 30435 244.9158 51304 249.0905 68696 252.9176 155220 265 80435 272.9339 308700 275.1417 962610 293.0944 3356500 END IONS BEGIN IONS SPECTRUMID=757 NAME=15-deoxy-delta-12,14-PGJ2-d4 (LMFA03010250) SMILES=C1(=C/C=C/CCCCC)\C(=O)C=C[C@@H]\1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H24D4O3 INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1/i8D2,11D2 ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.5 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=19 140.9143 92069 183.1 18966 203.0482 216550 204.1242 36207 215.0015 97931 218 27586 218.3103 66897 219.1198 78966 234.9122 66897 236.8977 296550 245.207 73103 254.7964 42069 258.9596 92759 275.1731 5447200 278.9008 269310 291.0433 45172 298.9434 304140 301.1665 162410 319.0655 1362100 END IONS BEGIN IONS SPECTRUMID=758 NAME=15-deoxy-delta-12,14-PGJ2 (LMFA03010021) SMILES=C1(=C/C=C/CCCCC)\C(=O)C=C[C@@H]\1C/C=C\CCCC(=O)O FORMULA=C20H28O3 INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=315.1966 COLLISION_ENERGY=-25 - -35 RTINSECONDS=18.55 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=167 58.9899 1306300 64.7 4210.5263 65.15 14211 67.25 4736.8421 68.6 2631.5789 69.0538 17895 74.8 3157.8947 80 4736.8421 81.1 32632 83.0514 47895 90.7167 8421.0526 91.2625 4210.5263 93.1 15789 94.8286 114210 95.1 46316 95.2538 46316 96.9938 29474 98.8 2631.5789 100.9833 7368.4211 106.02 41579 106.7 5789.4737 107.1 11053 109.0759 75789 110.9 3684.2105 112.5214 7368.4211 112.9222 7368.4211 113.1923 8947.3684 116.9 3157.8947 119.058 49474 120 2105.2632 121.0167 54211 123.0333 25263 123.4 4210.5263 125 2105.2632 125.3 2105.2632 126.8833 2631.5789 127.2 3684.2105 129.3 3684.2105 130.8583 8421.0526 131.17 3684.2105 132.8286 10000 133.2105 4736.8421 134.1 3157.8947 135.05 8421.0526 135.4 3157.8947 137.1667 3157.8947 138.54 7894.7368 138.8 4736.8421 139.1 2631.5789 140.9422 53158 142.86 7894.7368 143.2778 6842.1053 143.6 3157.8947 144.1667 9473.6842 145.0219 85789 146.5 2631.5789 146.9368 33684 148.7889 14211 149.1214 8947.3684 150.5 5263.1579 151 5789.4737 153 5789.4737 154.8364 7894.7368 156.51 4736.8421 156.96 22105 157.9585 413160 159.0077 23684 159.9512 134210 161.0457 65263 163.0359 61053 164.9889 13684 166.7833 2631.5789 167.0083 10526 169.2 3684.2105 171.0588 61053 171.8556 10000 172.1 2631.5789 173.0228 108950 174.1773 14737 174.7 10526 175.0562 33158 177.28 12105 178.8697 21579 179.3 23684 180.9667 4736.8421 182.9684 18947 184.6 5789.4737 185.2 33158 186.2833 22632 186.9978 36842 187.3 6315.7895 188.2 42632 188.9654 659470 190.0778 4736.8421 190.3 11053 190.985 67895 192.7 6842.1053 193.2 15789 195.0417 8421.0526 196.7 5263.1579 198.9667 23158 199.2655 11053 200.0303 34211 201.1 40526 203.0903 995790 204.9333 21053 205.3687 8947.3684 207.0889 31053 208.7 2105.2632 209.1214 14211 210.8833 50526 212.8375 5263.1579 213.0538 21053 213.4111 4210.5263 214.1 3684.2105 214.5 2105.2632 215.088 43158 215.4 11579 216 2105.2632 216.425 3157.8947 217.1051 169470 219.1364 2631.5789 220.5333 2105.2632 221.1 2105.2632 221.3 2105.2632 223.05 3157.8947 224.9333 6315.7895 225.9 4210.5263 226.1 2105.2632 226.9871 36316 228.1286 21579 229.0986 142630 229.9625 3157.8947 230.8 7894.7368 231.1581 24737 232.9838 174740 235.0318 55789 237.14 7368.4211 239.1 3157.8947 240.8455 31053 241 31053 241.3231 48421 241.9778 3684.2105 242.3 3157.8947 243.0711 124210 244.9154 42105 246.5667 6842.1053 247.0778 24737 250.7667 2105.2632 253.0077 24211 253.49 4736.8421 254 2105.2632 254.9965 156840 255.9 5789.4737 256.4 2631.5789 257.1 2631.5789 264.8 6315.7895 265 3157.8947 266.9455 120530 269.0778 42632 271.1685 1142600 275.0343 66316 279.1 3684.2105 286.7 6842.1053 294.9118 140530 297.1287 74737 314.9109 176840 END IONS BEGIN IONS SPECTRUMID=762 NAME=(+/-)-15-HEPE (LMFA03070032) SMILES=C(CCC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.9 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=47 58.7 8333.3333 97.0333 5000 106.6 3333.3333 107.0556 17778 107.3 4444.4444 111.1 11667 120.8882 27222 121.3 7222.2222 135.275 5000 140.8 3333.3333 142.89 18889 146.9571 34444 147.3 7222.2222 148.8286 14444 149.2 5000 149.5 4444.4444 162.7 6666.6667 163.0167 24444 175.1149 167220 191.1 3333.3333 192.9 5000 193.2875 3888.8889 201.1095 47778 203.0107 78333 205.0862 27222 219.0974 503890 219.8 3888.8889 221.0125 52778 228.9462 22222 233.1 3333.3333 234.8411 56667 247.1444 118890 248.1792 92222 248.925 8333.3333 253.1 5555.5556 255.2131 290000 256.8679 65000 266.9636 107780 268.8579 76111 273.0429 90556 276.9541 146110 288.5 6666.6667 289.0048 43889 296.9377 358890 299.0893 163330 302.0125 5555.5556 316.9614 2033900 END IONS BEGIN IONS SPECTRUMID=763 NAME=15-HETE (LMFA03060087) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=20.94 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=65 99 3076.9231 112.7 6153.8462 112.98 18462 113.2 4615.3846 113.4 5384.6154 118.6 2307.6923 120.8143 24615 121.5 2307.6923 133.1 2307.6923 140.9 5384.6154 143 3076.9231 146.6 2307.6923 148.9 3846.1538 149.1 3076.9231 149.4 3076.9231 161 3076.9231 166.7 2307.6923 173 2307.6923 174.9872 260000 177.2 2307.6923 192.9 10769 203.1595 45385 205.05 7692.3077 205.3 3076.9231 215 4615.3846 219.2578 405380 220.7 2307.6923 221.2 4615.3846 230.7 5384.6154 231 3076.9231 231.3 2307.6923 233.0286 5384.6154 235.2 3846.1538 236.6 7692.3077 237 16154 237.2 3846.1538 238.9 9230.7692 240.9 3076.9231 241.1 2307.6923 243.1 3076.9231 247.7 2307.6923 249 3076.9231 249.2 2307.6923 250.2 6153.8462 250.78 13846 251.125 5384.6154 252.7353 23846 253.2 10769 254.8 4615.3846 257.1821 223850 259.0208 50000 268.7 8461.5385 269 14615 270.9385 27692 271.5 4615.3846 273.3286 2307.6923 274.7313 13846 275.2562 53846 278.961 187690 290.8256 174620 298.9607 236920 301.1969 272310 304 3846.1538 317.35 2307.6923 319.0135 1461500 END IONS BEGIN IONS SPECTRUMID=764 NAME=15-HETrE (LMFA03050026) SMILES=OC(/C=C/C=C\C/C=C\CCCCCCC(=O)O)CCCCC FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+ ADDUCT=[M-H]- PEPMASS=321.2435 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.13 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=50 80.5667 5000 81.1429 8125 135.0667 4375 157 2500 176.9778 13125 177.3 3125 188.9 3750 194.7 3125 195.15 15000 204.7 8125 204.9 8125 205.1556 11875 206.9 7500 207.5 3750 216.7 3125 219.3 6250 221.1123 1335000 223.0222 7500 223.3 3125 232.7 5625 233.0692 10625 234.5625 5625 238.9 6875 240.65 8125 241.26 9375 250.7 2500 252.8897 83125 254.6 13125 255.0568 76250 256.75 8125 257.1833 3750 259.2178 95625 260.5 5625 261.0533 36875 270 2500 270.4 3125 270.8 6875 272.736 82500 276.95 7500 277.3 15625 280.9574 197500 284.9 4375 285.25 5000 292.7 16875 292.9 28750 293.1909 10625 300.9345 355000 303.1546 929380 306.1 5625 321.1287 1129400 END IONS BEGIN IONS SPECTRUMID=765 NAME=15-hydroxy-linoleic acid (LMFA02000316) SMILES=C(CCCCCCC/C=C\C/C=C\CC(O)CCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h4,6,10,12,17,19H,2-3,5,7-9,11,13-16H2,1H3,(H,20,21)/b6-4-,12-10- ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.05 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=6 223.1338 5386900 254.9333 114830 266.9809 171380 274.991 219310 277.1665 4353400 295.1535 12245000 END IONS BEGIN IONS SPECTRUMID=766 NAME=15-keto-PGE1 (LMFA03010146) SMILES=[C@H]1(/C=C/C(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=10.52 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=25 112.937 38846 175.1 55385 176.8811 40385 192.8346 21154 207.0467 108850 208.9823 869620 217.1083 47692 218.9864 84231 225.0738 70385 226.8404 153850 234.9956 101540 237.0622 2986500 246.9646 147690 250.9762 32692 267.0679 81923 268.8964 244620 270.9595 70769 286.8704 42308 290.9425 144620 307.0555 191540 310.9148 78462 315.136 485770 330.9104 85769 333.1282 4789600 351.1032 1892700 END IONS BEGIN IONS SPECTRUMID=799 NAME=20-hydroxy-PGE2 (LMFA03010014) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCCO)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O6 INCHI=InChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-17,19,21-22,24H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=367.2126 COLLISION_ENERGY=-15 - -25 RTINSECONDS=4.03 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=66 112.9167 42121 141.1 1818.1818 161.1 1818.1818 174.8118 20000 175.2 5757.5758 189.1006 203330 190.5 3333.3333 190.9615 22424 192.7412 28788 195.05 3636.3636 198.9286 7272.7273 199.2875 2121.2121 200.9 2424.2424 202.9048 35152 206.9643 5454.5455 207.4 2424.2424 208.9207 40606 214.9 4848.4848 216.76 3333.3333 217.1 2727.2727 218.9442 30303 220.7 2121.2121 222.1 2121.2121 222.9 3030.303 224.6 2424.2424 224.9909 8181.8182 231 9393.9394 231.4 2121.2121 233.0402 292120 234.6417 3939.3939 235.065 15455 235.3 3030.303 238.6 3636.3636 238.825 5454.5455 239.1591 14242 242.6214 3636.3636 242.9364 12121 243.2056 23333 256.8125 3030.303 257.4 2424.2424 258.9733 5151.5152 262.7 8787.8788 262.9875 14242 265 13030 267.0286 8787.8788 269.1041 56364 282.875 21818 284.9042 152120 287.1265 856060 288.5 5454.5455 288.9833 10909 294.9286 5151.5152 301.0988 42121 303 10606 305.1079 22424 306.5 13333 306.8495 72121 313.1042 80909 322.8 4848.4848 324.6833 6969.697 325.0692 4848.4848 331.1355 1176700 346.8214 10909 349.137 882420 367.0365 76061 367.5 4848.4848 END IONS BEGIN IONS SPECTRUMID=767 NAME=15-keto-PGE2 (LMFA03010030) SMILES=[C@H]1(/C=C/C(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=349.2020 COLLISION_ENERGY=-15 - -25 RTINSECONDS=10.04 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=85 94.7 9333.3333 95.0611 12667 95.3 6000 109.2 6666.6667 113.0638 560670 121 5333.3333 127.0077 26667 140.7 9333.3333 140.9 6000 141.225 10000 142.55 11333 142.9 4666.6667 143.1 4000 159 67333 160.9583 287330 163.1765 16667 165.1 16000 165.3 4666.6667 173.0939 675330 179.11 124670 181.0125 6000 182.8167 12000 183.2875 4666.6667 187.2143 34000 189.0581 208670 190.9963 60667 201.1476 19333 201.9 8000 202.1667 11333 202.4 6000 202.8 4000 204.9091 102000 206.0036 120670 207.0267 190670 211.0818 26667 213.0833 20000 216.1795 88000 217.0181 276670 219.125 20000 220.8 6000 221.175 13333 222.2 4666.6667 223.0373 342670 224.7867 28000 225.1 9333.3333 225.2722 54000 230.881 14000 231.2 4666.6667 231.7895 12667 232.1591 38667 232.4 54667 233.0606 218670 235.0247 2717300 241.1125 6666.6667 244.979 119330 248.9219 36667 251.0761 321330 255 11333 257.8 7333.3333 258.988 33333 260.9333 14000 264.9317 70000 266.9325 82000 269.0641 284670 270.8 11333 271.0444 19333 271.4 4000 272.3 4000 279 26000 279.3375 11333 283.175 22000 285 69333 287.1512 2446700 288.869 90000 302.9333 22000 303.2 22000 303.4 29333 305.1273 140000 306.9238 15333 308.9219 61333 313.1256 342000 321 41333 328.9861 80667 331.1456 2321300 349.11 1744700 END IONS BEGIN IONS SPECTRUMID=768 NAME=15-keto-PGF2alpha (LMFA03010026) SMILES=[C@H]1(/C=C/C(=O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.69 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=41 112.837 24118 113.1 15294 168.9 15294 169.15 33529 176.9487 155880 185.0545 40000 191.0111 64706 192.8625 34118 195 12941 201.1388 133530 206.9213 42353 208.9171 504710 217.07 292940 219.0408 1702400 226.9333 148240 235.0819 208240 245.0913 15294 246.7763 105880 247.1042 37059 251.0087 17647 252.8067 82941 253 32941 253.4 13529 266.9941 68824 268.892 231180 271.1099 360590 272.9571 30588 279.1529 115880 286.7 16471 286.9 25294 289.133 2066500 290.8532 82941 297.1226 312940 305.0567 34706 305.3 14118 307.1109 245880 310.8294 45882 315.1361 4468200 331.0183 64706 333.113 651760 350.9483 222350 END IONS BEGIN IONS SPECTRUMID=771 NAME=16(17)-EpDPE (LMFA04000037) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.2 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=100 59.2 4000 66.9 6000 71.25 3000 81 5000 95 3000 95.2 3000 96.8 3000 97.1 8000 107.0833 8000 108.6 6000 108.8 6000 109.4 6000 110.8 25000 111.1625 5000 117.3 3000 119.1 6000 120.85 28000 121.15 8000 121.4 6000 123.2 6000 125 32000 132.7 5000 132.9 5000 133.1 9000 133.4 3000 134.82 10000 135.1625 21000 136.95 8000 146.8 40000 147.1786 69000 148.8 6000 149.1 5000 149.3 6000 155.2 3000 161.3 9000 163 28000 167 7000 173 20000 173.2833 10000 175.0667 14000 175.4 23000 176.8 3000 179.1 5000 187.3 3000 188.8 42000 189.1687 140000 191.1 4000 192.975 5000 199 4000 201.141 186000 205.1 4000 206.9 6000 214.8 4000 215.0833 5000 215.5 4000 216.925 3000 219.1375 9000 226.85 14000 227.2778 21000 228.8 24000 229.1545 24000 231 17000 231.2 5000 231.4 4000 233.0768 400000 235.2 3000 238.6 3000 241 7000 243.0667 6000 243.3 6000 245.134 169000 247.1391 52000 247.4 6000 254.85 17000 256.4 3000 257.0875 8000 259.1 4000 261.125 60000 262.5 3000 262.8 6000 263.1 5000 265.3 7000 271.3 9000 272.8889 54000 273.5 5000 274.1019 133000 274.9 6000 275.3 12000 278.9 7000 281.2603 213000 282.9667 47000 293 3000 294.9062 25000 295.2 6000 299.1452 144000 302.9814 227000 314.9 71000 322.8969 394000 325.1946 164000 343.016 1560000 END IONS BEGIN IONS SPECTRUMID=772 NAME=16,17-DiHDPE (LMFA04000042) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/b7-5-,8-6-,13-11-,14-3-,15-12- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=17.14 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=33 73.3 5909.0909 126.9197 47727 189.1993 110450 193 7272.7273 200.8 9090.9091 201.0143 17727 201.2778 8636.3636 217.05 24091 219.1333 12727 229.074 83636 233.1065 1265500 243.3 4090.9091 245.1317 94545 247.0795 67727 261.0617 40000 263.0988 125450 273.1111 31818 274.1404 141360 279.1125 26364 280.6 9090.9091 281.1269 102270 291.0848 213640 292.904 26818 294.8071 22273 299.0844 59091 300.966 94545 312.6714 10909 313.055 25909 320.9537 128640 325.1593 110000 340.9354 282270 343.2321 250450 361.1098 2553600 END IONS BEGIN IONS SPECTRUMID=773 NAME=16-B1-PhytoP (LMFA02030004) SMILES=C(CCCCCCCC1C(=O)CCC=1/C=C/[C@@H](O)CC)(=O)O FORMULA=C18H28O4 INCHI=InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 ADDUCT=[M-H]- PEPMASS=307.1915 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.74 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=23 59 5833.3333 113.0083 27500 142.9182 17083 190.94 24583 199.056 227920 203.16 11250 211.094 84167 223.1012 633750 224.8812 22917 228.7187 17083 235.0904 1643800 242.7438 29583 244.9 10833 246.9444 82500 248.8 30833 249.3591 12500 262.8 20417 263.0091 18333 263.2 6250 266.9571 76667 287.0189 50417 289.1133 955000 307.1226 3702900 END IONS BEGIN IONS SPECTRUMID=774 NAME=(+/-)-16-HDoHE (LMFA04000031) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.1 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=70 109.025 10625 109.3 3125 121.15 10000 124.7167 3125 125.1 11875 125.4 3750 135 8125 135.2625 21875 161.0833 15625 162.7 3750 163.1 6875 163.2778 3125 167.1 2500 174.8 3125 175.1 3750 176.9 3125 178.8 3125 179.2 3125 186.7 3125 189.1731 170000 198.9 3125 201.2 2500 205 2500 207.2 2500 215.1444 12500 215.4 5625 217.2 21250 219.1 4375 226.71 7500 227 13750 227.2778 3125 229.19 11875 231.125 11875 233.1089 1136900 235 9375 235.23 4375 242.9176 20000 243.3 2500 245.1333 2500 255.1 3125 256.8 10625 258.6 3125 258.9 2500 261.1147 86875 262.9 6250 263.1 3750 266.7 3125 266.9 2500 272.8 6250 273.2 2500 274.8333 3125 275.3 3125 276.7 3125 277.175 5000 278.7 3125 281.1339 118130 282.6 51875 283.1333 14375 287.1833 6250 292.9 6250 293.3 2500 294.7 10625 295.0111 23750 299.2205 131250 299.6 6875 302.9243 190630 314.9952 77500 322.9465 328130 325.0603 143130 343.0247 1388100 END IONS BEGIN IONS SPECTRUMID=776 NAME=17(18)-EpETE (LMFA03000004) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.55 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=30 70.8 11463 71.1333 16829 116.9727 21463 148.93 10976 160.8 8292.6829 161.2528 29024 162.9588 22195 201.1718 37561 215.138 145850 228.6737 15366 229.0129 25610 229.2792 14390 233.068 24878 234.9276 57805 245.1241 27073 246.9697 26341 248.8217 17073 255.1411 141950 256.9333 69512 259.087 122200 261.1023 29756 266.933 182680 268.837 64634 269.3 7560.9756 273.1125 107800 276.9506 179510 288.9539 47073 296.9063 470730 299.1307 104880 316.9406 2763200 END IONS BEGIN IONS SPECTRUMID=777 NAME=17(RS)-10-epi-SC-D15-11-dihomo-IsoF (LMFA04020529) SMILES=C(CCCCC/C=C\C[C@@H](O)[C@@H]1C[C@H](O)[C@H](/C=C/C(O)CCCCC)O1)(=O)O FORMULA=C22H38O6 INCHI=InChI=1S/C22H38O6/c1-2-3-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20+,21+/m1/s1 ADDUCT=[M-H]- PEPMASS=397.2590 COLLISION_ENERGY=-15 - -25 RTINSECONDS=11.85 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=111 58.9881 93929 112.95 40714 118.8 1785.7143 138.8 5000 140.948 295360 155.0205 51786 156.7 1785.7143 164.9 11429 165.325 2857.1429 166.7167 4285.7143 167.2 1785.7143 168.9 1785.7143 176.8714 5714.2857 178.8 2142.8571 181.2 3928.5714 182.8364 5714.2857 183.1 2857.1429 185 2142.8571 188.9364 120000 190.9 2500 193.06 41071 195.0765 18571 196.8 2142.8571 202.7 1785.7143 203 6071.4286 204.6 6428.5714 205.1 5714.2857 205.3 1785.7143 206.0846 8928.5714 208.8 11429 209.3 3214.2857 210.9211 10000 211.2 3928.5714 211.4 2500 213.069 67143 214.8 1785.7143 216.6 5714.2857 216.7882 12500 217.1625 20357 218.8 4642.8571 221.1027 180710 223.0939 25357 224.5 2500 224.9 2500 225.2 2500 227.0833 6071.4286 229.0625 11429 231.0545 11071 232.9261 1047500 238.8417 6071.4286 239.25 14643 240.6 3571.4286 241 4642.8571 241.325 2142.8571 242.1 3571.4286 242.58 6785.7143 244.675 5000 245.1 8214.2857 248.95 20357 252.8182 29286 254.802 34286 257.02 2857.1429 261.0444 21071 263.3 2142.8571 264.7 3571.4286 268.7778 5357.1429 269.3 13214 271.0909 14643 272.9652 46429 274.7 3571.4286 275.05 5714.2857 276.9 1785.7143 277.1 2142.8571 277.3 2142.8571 278.875 5357.1429 281 2142.8571 283 1785.7143 288.9643 5000 290.6 1785.7143 290.9929 6785.7143 293.0615 25357 294.6 3214.2857 294.9 1785.7143 296.7851 31786 297.3 3214.2857 298.7 1785.7143 298.9 2142.8571 301 2142.8571 303.2375 4642.8571 308.7125 3214.2857 308.9571 10000 310.8 3571.4286 312.65 3571.4286 313 5714.2857 313.2833 1785.7143 314.9265 16071 316.8321 30714 329.0333 5714.2857 333.22 5000 334.9 2142.8571 336.831 34286 343.1125 8214.2857 343.5 1785.7143 352.8 1785.7143 356.7 8214.2857 356.9588 20714 361.1482 19643 376.8158 13214 377.1 2500 379.191 106790 397.2256 1160000 END IONS BEGIN IONS SPECTRUMID=778 NAME=(+/-)17-F2t-dihomo-IsoP (LMFA03110360) SMILES=C(CCCCC/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/C(O)CCCCC)(=O)O FORMULA=C22H38O5 INCHI=InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=381.2646 COLLISION_ENERGY=-15 - -25 RTINSECONDS=10.22 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=20 216.967 751880 232.8875 20625 237.0857 60000 244.8984 83750 245.3615 12500 256.8242 46250 263.074 144380 276.8222 44375 281.1101 82500 283.3062 12500 291.1048 43125 299.2 18750 301.339 127500 317.0354 46250 319.1777 525000 327.197 475000 337.1662 1500000 345.1635 425000 363.1716 538750 381.2337 5803800 END IONS BEGIN IONS SPECTRUMID=779 NAME=17,18-DiHETE (LMFA03060078) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=14.13 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=51 157.0678 125380 176.6 4615.3846 176.9529 21154 191.0308 7692.3077 194.8 4230.7692 201 6538.4615 203.16 16538 219.1 5769.2308 228.99 13077 230.9167 8461.5385 240.7 5769.2308 241 4615.3846 241.3 4615.3846 244.9187 10385 247.0907 213460 248.8 7692.3077 249.1292 20000 250.7091 12308 252.981 13077 253.3 3076.9231 254.9886 51923 255.5 3076.9231 259.108 24615 264.8667 8846.1538 266.7176 69231 267.2571 16538 268.8889 56538 270.5 8846.1538 270.7 2692.3077 273.3625 7692.3077 274.9221 135380 275.8333 16923 276.1 3846.1538 276.4 3846.1538 276.8 4230.7692 277 3076.9231 277.3571 10385 278.6 5384.6154 278.9375 6538.4615 284.73 6538.4615 286.9489 44231 290.98 48846 293.025 36923 294.8882 247690 299.08 32308 306.8726 106920 308.3 3461.5385 314.9261 452310 317.1281 62308 320.1 10385 334.9747 1911500 END IONS BEGIN IONS SPECTRUMID=780 NAME=17-HETE (LMFA03060091) SMILES=C(/C/C=C\C/C=C\CC(O)CCC)=C/C/C=C\CCCC(=O)O FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.59 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=46 71.2 7500 149.05 26875 160.9 4375 175.3 5000 177.1308 35625 201.1 3750 203.1367 443130 221 10625 222.9 6250 229.1 5000 229.3 4375 231.0364 20625 231.4 3750 233.16 18750 235 3750 236.7071 18125 237.2 33750 238.9 24375 247.1072 1362500 248.9 5000 249.2 3750 250.7 5625 251 7500 251.2 3750 252.6 4375 252.9 15625 253.1063 25000 257.1639 263130 258.7118 7500 259.0607 39375 268.6 4375 269.0625 12500 270.7308 25625 271.14 7500 272.84 13125 273.5 3750 275.146 91250 278.9594 193750 283.1 7500 283.4 3750 290.9102 153750 298.9723 221880 301.1748 1053100 303.9 3750 317.3 3750 319.0847 2691900 END IONS BEGIN IONS SPECTRUMID=781 NAME=17-oxo-DPA (LMFA04000109) SMILES=C(CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11,13,15-16,19H,2,4,9-10,12,14,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,15-3-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.74 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=60 110.9267 22500 121.1 3125 136.8667 4375 137.3 3125 174.9 2500 179.2 2500 180.7 2500 181 2500 181.3 3125 190.8167 6250 193.1 20000 203.175 6250 207.0143 24375 214.7 2500 219.1625 23125 226.9833 5625 231.1 49375 237 2500 239.2167 3750 244.75 6250 245.2 14375 247.164 185630 249.1 3750 252.9 2500 255 4375 255.2 5625 256.6 9375 256.9333 7500 257.2 2500 259.2 3125 260.7 3125 261.3 2500 262.9722 20000 264 3750 264.2 2500 265.175 7500 267.08 5625 271.1 3125 272.7 8125 272.9 2500 273.2 2500 274.6 2500 274.9286 10625 275.2167 3125 277.1333 3750 282.8222 10000 283.1318 51250 293.1333 4375 294.85 35625 297 3125 299.0921 165000 300.8 2500 302.8847 244380 314.9224 55000 322.9188 385630 325.0873 129380 327.8 3750 328 2500 341.2 2500 343.0114 1773800 END IONS BEGIN IONS SPECTRUMID=782 NAME=18-hydroxy-18-oxo-dinorleukotriene B4 (LMFA01170145) SMILES=C(/C=C\CCC(O)=O)[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O FORMULA=C18H26O6 INCHI=InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24)/b2-1+,6-3-,9-4+,10-5-/t15-,16+/m0/s1 ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=4.66 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=68 58.8 4545.4545 59.1 8181.8182 112.96 48182 114.7 7272.7273 114.9 4545.4545 115.2833 7272.7273 128.8 21818 129.14 9090.9091 133.1 4545.4545 140.5 14545 140.85 20000 141.1 5454.5455 153.025 15455 154.7 5454.5455 161.0154 46364 161.5 4545.4545 162.7 6363.6364 163 6363.6364 163.2 6363.6364 167 14545 177.0333 78182 178.9914 56364 189.1 20000 195.0233 121820 202.5 5454.5455 203.0125 18182 203.2833 4545.4545 204.8923 59091 205.7437 40000 206.1 10909 206.3 7272.7273 212.9316 30000 213.3 4545.4545 214.9 10000 216.7 6363.6364 217 9090.9091 218.9917 173640 220.8506 195450 223.1 7272.7273 230.9846 46364 231.3846 8181.8182 232.6 5454.5455 232.95 10909 234.8 5454.5455 235.025 5454.5455 240.9 4545.4545 247.1 7272.7273 247.3833 5454.5455 254.5 14545 255 38182 257.0362 89091 259.025 33636 260.8919 72727 262.9204 117270 264.85 13636 265.0625 18182 275.0887 410000 276.5 17273 276.7313 37273 277.1444 38182 283.0071 20000 292.9545 93636 295.1 6363.6364 301.2381 106360 304.7955 240910 316.875 15455 319.05 632730 337.0909 2960000 END IONS BEGIN IONS SPECTRUMID=784 NAME=18-HETE (LMFA03060092) SMILES=C(/C/C=C\C/C=C\CCC(O)CC)=C/C/C=C\CCCC(=O)O FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.36 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=25 162.8684 53846 163.1 12308 163.3 11538 191.2714 13846 217.118 559230 236.8833 25385 243.1286 8461.5385 245.0583 36154 250.7 7692.3077 257.1326 264620 258.8375 50000 259.2 14615 261.1486 2152300 268.6 7692.3077 271.0652 25385 273.0941 47692 275.1667 251540 278.9581 211540 283.1929 51538 290.918 162310 298.9408 231540 301.1795 1756900 316.9 14615 317.4 41538 319.1454 5328500 END IONS BEGIN IONS SPECTRUMID=785 NAME=19(20)-EpDPE (LMFA04000038) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.81 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=99 57.04 4782.6087 59.2 2173.913 70.9466 49565 80.8 2173.913 81.2 3043.4783 92.9 15652 97 10870 105.175 3913.0435 106.65 5217.3913 107.0368 25652 109 3043.4783 118.6 2173.913 118.9571 7826.087 120.8 10000 121.1667 23478 121.4 4347.8261 122.7867 7391.3043 123.13 4782.6087 132.9 10000 133.2357 13043 135.1192 39565 147.0375 23913 149.0517 29565 158.2 2173.913 159.0333 13913 160.625 8695.6522 160.8 8695.6522 161.15 14783 162.7 5217.3913 163.2552 20870 174.94 22609 178.83 6086.9565 187.0976 49130 188.94 25652 189.3313 5652.1739 193.14 7391.3043 195.1 2608.6957 201.2 4347.8261 203.2 4347.8261 207.1667 16957 212.9 6086.9565 214.93 5652.1739 215.43 3043.4783 217 2173.913 218.8 2173.913 227.181 60870 229.0833 2608.6957 229.3 3043.4783 231.1667 3478.2609 232.7 3043.4783 233.4 2608.6957 239.2167 2608.6957 241.1606 291740 243 12609 243.4 2173.913 244.984 43478 245.4348 5652.1739 247 4347.8261 247.2 2608.6957 247.5 2608.6957 254.8 13043 255.1 6521.7391 256.875 15652 259.1231 17391 262.6 3478.2609 262.8 3478.2609 263.1 3478.2609 263.3 2173.913 265.1357 18261 266.6 2173.913 267.1 6521.7391 269.2 3478.2609 271.1179 43913 272.7 4782.6087 273 9565.2174 273.2 3478.2609 274.9636 13478 275.3 3043.4783 276.63 5217.3913 277.1 12609 278.8 4782.6087 279.0875 4782.6087 281.1768 290000 282.54 3478.2609 282.7731 19565 283 19565 285.0877 142610 287.0111 32609 292.6833 3478.2609 293.0923 5217.3913 294.825 29130 297.2 2608.6957 299.1757 311300 301.2 2608.6957 302.9186 225220 314.9682 54783 322.921 410000 325.1786 130430 342.9595 1563000 END IONS BEGIN IONS SPECTRUMID=786 NAME=19,20-DiHDPE (LMFA04000043) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=16.49 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=31 86.6949 22727 87.1371 38182 175.4 8636.3636 203.2733 8181.8182 229.1242 360450 241.1225 60455 245.17 9545.4545 259.2571 15000 273.1102 1054500 274.9429 9090.9091 279.0059 19091 281.0726 181820 283.0947 29545 285.1235 145910 292.7267 5909.0909 293.1445 8181.8182 299.2266 86364 300.9269 77727 303.1429 126360 313.0158 25000 317.1091 41818 317.5 5454.5455 320.6182 19545 320.8 74545 321.1916 27273 325.1434 173180 332.99 19091 340.909 271360 343.1957 397270 358.9 15000 361.1327 2860500 END IONS BEGIN IONS SPECTRUMID=787 NAME=19-HETE (LMFA03060106) SMILES=C(C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)CC(O)C FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.64 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=19 177.3 9230.7692 205.0833 10769 231.1354 293080 237.1687 16154 253.2643 9230.7692 257.2082 113080 258.6 14615 258.9754 106920 269.0269 26154 271.0643 29231 272.96 34615 275.1837 1461500 278.9633 202310 290.6269 167690 291.1111 41538 298.9253 295380 301.1963 990000 317.1462 50000 319.1074 4855400 END IONS BEGIN IONS SPECTRUMID=788 NAME=1a,1b-dihomo-PGE2 (LMFA03010155) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCCCC(O)=O FORMULA=C22H36O5 INCHI=InChI=1S/C22H36O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-19,21,23,25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19+,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=379.2488 COLLISION_ENERGY=-15 - -25 RTINSECONDS=11.97 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=15 112.8773 126820 217.0735 130450 235.0944 91364 245.0519 75000 247.059 97727 261.0996 2872300 275.0233 78182 296.9923 91818 299.1875 1274100 318.8713 154090 339.0358 88636 343.1756 9911400 358.9112 109550 361.1742 1785500 379.0058 340910 END IONS BEGIN IONS SPECTRUMID=789 NAME=2,3-dinor-11beta-PGF2alpha (LMFA03010011) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@@H](O)C[C@H](O)[C@@H]1C/C=C\CC(=O)O FORMULA=C18H30O5 INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15+,16-,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=325.2020 COLLISION_ENERGY=-15 - -25 RTINSECONDS=6.32 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=94 58.8 1785.7143 59.2364 3928.5714 68.85 2857.1429 91.0561 67857 97.2 2500 99.0614 94286 107.6 26071 108 15000 108.2 8571.4286 112.9678 74286 115.1 1428.5714 119.02 5357.1429 122.6 1785.7143 122.8 2142.8571 131.2 1785.7143 134.1 2142.8571 136.9938 58929 139.1 2142.8571 140.5833 2857.1429 140.8 7142.8571 141.0846 9642.8571 141.9 1785.7143 142.8 2142.8571 145.0045 953570 146.9875 3214.2857 148.4 1428.5714 148.6667 3571.4286 150.8375 3214.2857 151.1 3928.5714 152.937 38929 158.5 1428.5714 158.7875 2857.1429 159 1428.5714 161.0857 22857 163.0575 921790 166.6 1785.7143 169 2500 169.3167 1785.7143 173.1 27857 176.8722 8571.4286 179.0659 226790 181.1195 36071 182.9917 14286 183.4 3214.2857 189.9 2857.1429 190.5 4642.8571 191.028 15000 193.1 2500 196.6833 3214.2857 197 1785.7143 197.2667 3571.4286 198.6 2500 201.0595 23929 202.6 1428.5714 203.2 2142.8571 204.6 2142.8571 205.2 1428.5714 207.0375 2142.8571 208.5 7142.8571 209.1 4285.7143 211 1785.7143 213.1 1428.5714 217 3214.2857 219.1135 106430 220.9333 17857 221.3 2857.1429 222.6 2500 222.9667 1785.7143 225.1 1428.5714 225.6 1428.5714 227.123 241790 230.9181 160000 232.8 1428.5714 237.1582 258930 240.9 12143 242.9235 116430 245.1 286070 246.7667 2500 261.1 30000 261.3741 33929 263.0622 52500 263.7 1428.5714 264.9393 101070 265.5 3571.4286 274.7 1428.5714 280.4 2500 280.781 9642.8571 282.7143 17500 284.8726 23929 286.9 1428.5714 292.8 1785.7143 305.0278 36786 306.9133 18929 325.0356 245000 END IONS BEGIN IONS SPECTRUMID=790 NAME=2,3-dinor-15-epi-15-F2t-IsoP (LMFA03010253) SMILES=[C@H]1(/C=C/[C@H](O)CCCCC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CC(=O)O FORMULA=C18H30O5 INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15-,16+,17-/m1/s1 ADDUCT=[M-H]- PEPMASS=325.2020 COLLISION_ENERGY=-15 - -25 RTINSECONDS=5.86 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=26 99.0768 108460 112.9149 63269 119.0424 25385 137.0312 279040 145.0032 119040 163.0203 123080 183.0871 181540 191.1357 11154 200.9957 22115 207 6346.1538 209.0942 82885 219.0818 165380 220.9075 18269 223.175 6538.4615 230.8519 134420 237.1161 2096700 241.2062 11346 242.9435 112880 244.9812 40962 263.1212 63846 264.9648 90962 280.8457 16538 285.0708 20962 304.9857 37115 306.9298 14615 325.0577 292120 END IONS BEGIN IONS SPECTRUMID=791 NAME=2,3-Dinor-TXB2 (LMFA03030003) SMILES=C1[C@H](O)[C@H](C/C=C\CC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1O FORMULA=C18H30O6 INCHI=InChI=1S/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+,18?/m0/s1 ADDUCT=[M-H]- PEPMASS=341.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=6.03 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=128 59 833.3333 68.9154 41250 70.9766 370830 85.3 2916.6667 97.0673 176250 112.9288 175000 116.9 1666.6667 117.1 2083.3333 119.1 1250 123.0179 337080 135 1666.6667 136.6 10417 136.8318 20833 137.1182 7916.6667 140.9828 371670 143 833.3333 144.8 833.3333 148.775 1666.6667 153.1 2083.3333 154.1 833.3333 154.9991 430420 156.5 1250 158.9 2500 159.6 1250 160.9 2083.3333 161.34 3333.3333 166.9604 355000 169.1 833.3333 170.7 5416.6667 171.1667 11250 174.9 833.3333 176.9929 26250 179 2083.3333 179.2 1250 180.4 1666.6667 180.6 3750 181 1666.6667 182.825 10000 183.1 2916.6667 185 1666.6667 188.85 3750 193 1666.6667 193.2 1666.6667 194.9 1666.6667 195.3 1666.6667 196.9 2916.6667 197.2 1666.6667 198.9882 65833 200.7 1666.6667 200.9125 3333.3333 202.5 833.3333 202.7 1250 205.125 1666.6667 207.13 20833 208.8 12500 209.1 5833.3333 209.3 2083.3333 209.6 833.3333 211.2 833.3333 213.2 1666.6667 214.7 1666.6667 215 1250 215.2 1250 216.9688 20000 218.8 1250 219.2 833.3333 221.6 833.3333 222.8 1666.6667 223.2 1250 225.125 249580 226.5 833.3333 226.9 1250 232.7 1666.6667 235.1108 65833 236.9667 46667 238.8 2083.3333 239.3 3750 240.725 1250 241 2916.6667 241.3 1666.6667 242.7 4166.6667 243.2 2500 245 1666.6667 246.8663 127920 251.3 1250 253.0936 103330 254.7 1250 255 833.3333 255.3 833.3333 256.6833 6250 257.1357 13750 258.9711 105420 260.7812 10833 261.0929 10417 262.5 2083.3333 263.2 1666.6667 264.6 1250 266.5 2500 267.0333 1666.6667 270.8 1250 272 1250 276.7438 3750 278.925 12083 279.2 5833.3333 279.4 2500 280.9957 68750 281.7 2083.3333 282 4166.6667 282.7 1250 288.9 1250 291.2 1250 292.6 1250 296.8375 22500 298.8 12083 299.1 2500 300 833.3333 300.6818 13750 301.1091 5000 304.7 833.3333 305 1666.6667 309.1 1250 312.9 1250 320.9333 16667 322.4 833.3333 322.6 4166.6667 322.9 11250 323.4667 2083.3333 340.978 136670 END IONS BEGIN IONS SPECTRUMID=792 NAME=20-carboxy Arachidonic Acid (LMFA01170034) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O)(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10- ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=-15 - -25 RTINSECONDS=17.88 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=17 244.7667 8461.5385 245.2 6923.0769 253.1 6923.0769 264.9583 37692 267.0333 70000 271.1308 661540 272.98 90769 285.0114 56923 289.1568 1253800 290.9167 13846 292.9563 163080 297.1489 168460 304.6 17692 305.0353 33846 312.9205 284620 315.1515 1093100 333.0727 4336200 END IONS BEGIN IONS SPECTRUMID=793 NAME=20-carboxy-LTB4 (LMFA03020016) SMILES=C([C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCC(=O)O FORMULA=C20H30O6 INCHI=InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 ADDUCT=[M-H]- PEPMASS=365.1970 COLLISION_ENERGY=-15 - -25 RTINSECONDS=6.72 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=23 195 6363.6364 200.775 5454.5455 275.1 13636 276.8 6363.6364 282.5 5454.5455 285.125 24545 293 5454.5455 302.8278 25455 303.1 42727 303.3667 22727 304.7444 29091 305.1067 31818 305.5 30000 305.8524 17273 311 11818 311.4 7272.7273 321 8181.8182 322.6765 49091 323.1 9090.9091 329.2152 97273 345.175 11818 347.1457 617270 365.157 3433600 END IONS BEGIN IONS SPECTRUMID=794 NAME=(+/-)-20-HDoHE (LMFA04000033) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=20.59 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=85 70.8565 25652 71.2421 6521.7391 92.9 6086.9565 97.2 2608.6957 106.9889 9130.4348 119 3913.0435 120.8 6086.9565 121.11 3913.0435 121.4 3043.4783 133.156 18696 134.9368 21739 137.1 2173.913 147.0233 18261 148.7375 5217.3913 149.1462 30435 159.1417 9130.4348 160.6 5217.3913 161.1647 11739 162.6 3478.2609 162.94 13043 163.1 13043 163.325 15652 172.8 2173.913 173.0455 6521.7391 174.8625 7826.087 175.3 4782.6087 178.8625 2173.913 179.1167 2173.913 187.3074 63043 189.0312 24348 200.9 3913.0435 201.1833 2173.913 203.1222 6956.5217 205 3478.2609 206.7 6521.7391 207.1889 6086.9565 215.1 4782.6087 217.1 3478.2609 221.1 2608.6957 227.0732 43913 231.2 2608.6957 233.0667 7826.087 241.1839 363910 245.0595 51304 247.075 14783 252.7 3478.2609 254.9 5652.1739 255.1875 12174 257 11739 257.3 3478.2609 258.8 10000 259 2173.913 259.325 2608.6957 261.02 8260.8696 262.8667 8695.6522 263.1 2608.6957 264.8 4782.6087 265.05 10000 265.4 4347.8261 267.2125 12609 269.2 6956.5217 271.0955 33478 273.0611 13043 274.5 2173.913 274.8182 5217.3913 275.1 8260.8696 276.6 4782.6087 277 3478.2609 278.7222 7391.3043 279.4 2608.6957 281.1576 372170 282.9609 43913 285.1488 258260 287.2077 20870 292.9769 8260.8696 294.9611 32609 297.0375 2173.913 299.2259 327830 302.9476 197830 307.2 2173.913 314.8929 43043 322.9387 325650 325.1839 167830 328.1875 4347.8261 343.0074 1420900 END IONS BEGIN IONS SPECTRUMID=795 NAME=20-HEPE (LMFA01050603) SMILES=OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-,15-13- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=17.56 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=105 58.9458 66000 66.9 9000 92.6 3000 93.0611 16500 95.1417 19000 105.4 4500 106.99 39500 109.13 32000 112.9767 66500 117.1571 8500 118.9538 13500 120.6857 10000 121.1695 56000 122.85 21000 126.725 3000 127 4500 133 46500 135.0222 43000 137.2 18000 140.8956 227500 143.0381 39000 144.8875 7500 145.1 3000 145.3 13500 147.0909 50500 149.0845 99500 152.86 8500 153.2133 18500 154.9 3000 155.15 3000 158.8192 25000 160.7 4500 160.9 5000 161.25 30500 163.218 119000 164.8 10000 166.9333 8500 167.2167 6500 168.8095 11000 169.4 3500 170.9222 12500 172.75 10500 173.2235 12000 175.0198 71000 175.8857 9500 177.019 57500 181.0541 43000 184.99 12500 186.6 3000 187.075 6000 189.1155 153000 190.6 24000 191.06 117500 192.8737 40000 201.1575 197000 203.0727 25000 205.075 14000 209.02 24500 212.925 70500 214.9688 30000 217.0875 57500 219.22 51500 221.1686 79000 222.7 7500 223.2 3500 228.68 7000 229.0935 36000 230.77 12000 231.1 20500 232.8681 101000 234.9114 647500 236.7 7000 236.88 11000 237.2 3000 239.0607 28500 240.9375 12500 243.1109 727500 245.29 12000 246.875 3000 247.2 10000 249 28500 251 5500 251.2 11000 253.0375 37500 255.183 1084000 256.9786 150000 257.6 3000 258.9 4000 261.0914 69500 266.8515 20500 267.2 23000 268.9975 64500 270.8 9500 271 8500 271.39 29500 273.1536 551500 276.9426 155500 281.1833 29500 287.1256 701500 289.1114 158500 296.9399 224000 299.1417 958000 314.9083 22000 315.3182 4500 317.0965 1929000 END IONS BEGIN IONS SPECTRUMID=797 NAME=20-hydroxy-PGF2alpha (LMFA03010029) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCCO)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H34O6 INCHI=InChI=1S/C20H34O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-19,21-24H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=369.2283 COLLISION_ENERGY=-30 - -38 RTINSECONDS=3.87 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=252 58.9563 47059 61.9 1176.4706 66.9 2058.8235 67.1 1470.5882 69.0061 79706 70.9273 17059 72.8 588.2353 80.7 588.2353 81.1 882.3529 82.8889 14118 84.7 1470.5882 85.125 9411.7647 92.675 1470.5882 93 588.2353 93.2 882.3529 94.7167 2941.1765 95.04 4411.7647 96.6 1764.7059 96.8 2647.0588 97.1533 3823.5294 98.8167 2941.1765 101.0824 19118 102.8 588.2353 104.8 588.2353 106.7 588.2353 107.2 588.2353 108.2 588.2353 108.6667 1764.7059 109.125 3529.4118 111.1159 47647 112.937 238240 115.0886 32941 117.1 882.3529 118.4 588.2353 118.775 7941.1765 119 1764.7059 119.3 2058.8235 121 3235.2941 121.2 1470.5882 122.2 882.3529 122.8286 5882.3529 123.1 1470.5882 123.3667 1176.4706 124.75 3235.2941 125 7647.0588 125.2 10000 126.7 882.3529 127.1182 5000 128.9545 32059 130.9 7941.1765 132 882.3529 132.6 1176.4706 133.1 1176.4706 135.2 8823.5294 136.5 1176.4706 136.7 2647.0588 137.015 8823.5294 137.3 2941.1765 138.7 2352.9412 139.025 1470.5882 139.3 1764.7059 140.7833 6176.4706 141.2 882.3529 141.6 588.2353 142.4 882.3529 142.9 1470.5882 143.5 882.3529 143.95 2352.9412 144.8 1470.5882 145.14 3235.2941 145.7167 4117.6471 147.0852 19706 148.0222 3529.4118 148.8 8235.2941 149 4411.7647 149.4 1764.7059 149.8 1176.4706 150.15 1176.4706 150.5833 5588.2353 151.04 1764.7059 151.26 6176.4706 152.6 1176.4706 152.9 2647.0588 154.5 1470.5882 154.7 16765 156.6 882.3529 156.8 1176.4706 157.1 588.2353 158.9 1176.4706 160.7 2647.0588 161.2 2058.8235 162.9125 14412 163.3 1764.7059 163.8 882.3529 165.1136 84118 166.8425 37647 168.5 882.3529 169.0706 9117.6471 171.0943 99412 173.1291 47941 174.9 2058.8235 175.2333 2058.8235 175.4 2058.8235 177.0333 7647.0588 179 9411.7647 179.2692 3529.4118 181.0935 61176 182.7 2058.8235 183.1063 10000 184.5 882.3529 184.75 588.2353 185.4 1470.5882 186.6286 2647.0588 186.9 5000 187.2 1176.4706 188.8375 9705.8824 189.2 3235.2941 190.325 882.3529 191.0444 87353 193.0617 220590 194.9786 15000 195.6 882.3529 196.6 2647.0588 196.9286 2352.9412 197.2 1176.4706 198.8 3235.2941 199.025 6764.7059 199.28 2352.9412 200.825 5882.3529 201.1687 12647 202.76 3235.2941 203.1278 6470.5882 204.5 2058.8235 205.1545 17647 206.7 2941.1765 207.0462 4411.7647 207.3 2352.9412 207.7 1176.4706 208.1308 5000 209.0552 209710 210.9163 37353 214.9 1470.5882 216.9136 30882 217.3517 20882 218.8778 7352.9412 219.2 3529.4118 219.4 1176.4706 221.1087 32941 223.15 1470.5882 224.6417 4117.6471 224.975 1764.7059 225.3 1470.5882 226.8526 32059 227.6 1470.5882 228.6 588.2353 229.2 882.3529 230.8 2941.1765 231 2058.8235 231.375 1764.7059 232.8812 22941 235.107 72059 237 2352.9412 237.8 588.2353 238 1470.5882 240.7 1470.5882 241.28 7352.9412 242.4 2352.9412 242.832 14118 243.2 4411.7647 243.4 1470.5882 245.0676 35882 245.4 4705.8824 247.1 4411.7647 247.65 1176.4706 248.9 4411.7647 249.1 1176.4706 249.4 1176.4706 250.8 4117.6471 251.4 882.3529 252.9 5294.1176 253.1 2941.1765 253.5 2941.1765 255 882.3529 257.1 1176.4706 259.2182 4411.7647 260.7 1764.7059 260.9 1764.7059 261.1167 3823.5294 261.44 2352.9412 263.0885 122060 264.9429 34706 265.9 588.2353 266.8738 22647 267.9 588.2353 268.6 2941.1765 268.9 1764.7059 269.1429 3823.5294 269.6 588.2353 271.1053 47353 273.2 882.3529 275.2 1176.4706 276.8 1470.5882 277.2 1470.5882 278.2 882.3529 279.1838 46176 280.9235 5882.3529 281.4 2352.9412 282.7 882.3529 282.95 882.3529 283.3 882.3529 284.5 1176.4706 284.8333 1470.5882 285.15 1764.7059 286.66 3823.5294 287 1764.7059 287.2 882.3529 288.9367 29706 289.3062 16471 289.9 588.2353 290.6714 6470.5882 290.925 3823.5294 291.5 882.3529 293.3 588.2353 293.7 882.3529 294.8 882.3529 295.1 588.2353 295.3 882.3529 297.192 26176 300.7 1176.4706 302.9 1470.5882 304.9 2352.9412 305.34 2941.1765 307.1337 162650 308.51 4705.8824 308.8389 5294.1176 309.17 2058.8235 309.7 882.3529 314.9143 18529 315.1 5294.1176 315.4214 5000 321.4 588.2353 325.1424 303530 328.7 1470.5882 329.025 1176.4706 333.1632 18529 333.5 2352.9412 340.9 882.3529 348.6 3235.2941 351.1583 18235 353.9 1176.4706 368.6 1470.5882 369.1606 48235 END IONS BEGIN IONS SPECTRUMID=798 NAME=20-hydroxy LTB4 (LMFA03020018) SMILES=C([C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCCO FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=7 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=16 177 8333.3333 195.0995 495000 288.7 8333.3333 288.9 17500 289.4074 49167 290.7 16667 290.9375 37500 291.2357 7500 308.8071 35833 309.3 6666.6667 314.89 15833 315.3769 56667 330.7812 16667 331 10833 333.172 767500 351.1272 3912500 END IONS BEGIN IONS SPECTRUMID=806 NAME=5S,15S-DiHETE (LMFA03060010) SMILES=C(O)(=O)CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=14.01 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=104 58.8 11875 59 11875 59.2 3750 59.4 3750 70.8 1875 80.6 2500 112.6 1875 113.1786 20000 114.9635 323750 118.58 7500 118.9 12500 119.2909 10000 120.9 1875 128.8833 3125 129.2833 4375 141.125 1875 147 4375 152.6 3125 152.775 5000 153.16 6250 154.7 2500 157.0455 151880 160.8 3750 162.8692 48750 163.3071 10000 163.6 1875 166.675 2500 167.1 2500 171.325 1875 173.0851 329380 176.8 14375 177.12 6250 178.9 1875 190.725 6250 191 4375 191.3 3750 194.6 2500 195.3 1875 198.9 1875 200.9391 39375 201.2242 111880 202.8 3750 203 2500 208.925 3125 216.9 16875 217.15 10625 218.9625 5625 219.3333 2500 220.7 3750 221 5000 227.0667 4375 231.2 1875 233.3 2500 235.0477 211880 239.1 2500 240.7714 8750 241.2 15000 246.9 6250 248.7 9375 249.15 1875 250.8333 5625 251.2 2500 252.6417 10625 253 5625 253.2 4375 255.1576 273750 258.9 5000 260.7 3125 262.9 2500 264.7 3750 266.6 6250 267.0704 28750 268.4833 4375 268.8375 16250 269.2154 3125 270.9 6250 271.2 2500 273.1371 81250 274.6441 44375 274.8 44375 275.2605 48125 275.6 4375 276.04 19375 278.7167 5625 284.9 1875 285.3 2500 286.74 8125 286.9 8125 287.2333 7500 290.6 5000 291.075 35625 292.3 2500 292.8933 34375 293.5 1875 294.9625 120630 298.9286 4375 299.45 10625 306.903 50625 307.7 8750 308.1 2500 314.8677 220000 317.0748 239380 319.9 3750 334.9987 1291300 END IONS BEGIN IONS SPECTRUMID=800 NAME=22-HDHA (LMFA01050604) SMILES=C(=C/C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO)/CCC(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=20 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=41 106.975 40000 112.6 30000 120.8 30000 121.4 30000 132.8 30000 146.5 30000 148.8667 90000 149.3 40000 161.1 50000 161.3 30000 162.8 50000 163.175 30000 174.9 50000 175.2 30000 178.9 40000 189 80000 200.925 60000 201.225 30000 215.1333 180000 226.8714 160000 227.425 130000 235.2 40000 243.2 40000 245.3 30000 260.8 100000 263 30000 269.2446 1310000 273.3 40000 281.1349 1730000 299.0038 830000 299.2867 1090000 302.85 60000 303.275 30000 313.0778 440000 313.5 100000 315.3 70000 322.6 60000 322.94 140000 324.9238 1280000 325.3808 210000 343.0558 2680000 END IONS BEGIN IONS SPECTRUMID=801 NAME=(+/-)4-F4t-NeuroP (LMFA04010524) SMILES=C(CCC(O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17?,18-,19+,20-,21+/m1/s1 ADDUCT=[M-H]- PEPMASS=377.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.8 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=27 100.75 24286 101.1 19286 203.0727 56429 217.2263 48571 232.9 13571 243.197 90000 252.9733 34286 257.0826 55000 271.15 315000 279.0798 107140 287.2119 115000 292.8417 60714 294.8625 167140 297.2477 422860 304.925 42857 315.1955 180710 316.8855 90714 322.9048 76429 323.3 18571 323.475 8571.4286 333.1599 442860 336.8867 30000 340.9845 182860 341.327 60714 356.9417 35000 359.1446 464290 377.1977 4790000 END IONS BEGIN IONS SPECTRUMID=802 NAME=(+/-)-4-HDoHE (LMFA04000024) SMILES=C(CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.72 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=101 57.175 2727.2727 70.7 3636.3636 71.05 10909 81 6363.6364 81.3 3636.3636 92.8 3636.3636 93 3636.3636 94.9 5454.5455 95.3333 3636.3636 96.6 3636.3636 96.8 3636.3636 97.1 2727.2727 98.8 2727.2727 100.9628 786360 106.9 4545.4545 107.1 5454.5455 108.9667 12727 114.9676 108180 119.1 4545.4545 121.3 9090.9091 123.05 7272.7273 126.9 6363.6364 127.3 7272.7273 131.3 4545.4545 132.996 120000 134.9655 83636 136.6 2727.2727 136.95 9090.9091 137.3 9090.9091 147 6363.6364 147.1667 10000 148.7 3636.3636 149 10000 149.4 3636.3636 152.9909 34545 160.8222 6363.6364 161.1625 28182 162.9 2727.2727 163.1 2727.2727 165.3 2727.2727 166.9 19091 167.4 3636.3636 172 2727.2727 172.8875 23636 173.4 5454.5455 174.6 2727.2727 175.16 20909 178.6 4545.4545 179.1 2727.2727 181.2 2727.2727 186.7 4545.4545 188.8583 17273 189.3667 42727 192.8 2727.2727 200.7 2727.2727 201 4545.4545 203 2727.2727 214.9444 33636 215.2 7272.7273 216.9 7272.7273 221.1 5454.5455 227.02 40000 234.8 2727.2727 241.1562 58182 242.6 3636.3636 243.2071 29091 244.8 2727.2727 249.1 2727.2727 252.6 4545.4545 252.825 2727.2727 255.1 3636.3636 256.7333 8181.8182 257.2 3636.3636 260.6286 6363.6364 261.2 3636.3636 262.9077 20000 264.7 2727.2727 264.9 3636.3636 266.7 8181.8182 267 4545.4545 272.8 7272.7273 274.76 20000 275.2 3636.3636 276.6667 8181.8182 277.1 3636.3636 278.8 9090.9091 279.3 3636.3636 281.1046 410910 282.7167 28182 283.2583 10000 287.5 2727.2727 292.7 2727.2727 294.5 8181.8182 295.1 24545 299.1533 236360 302.9603 243640 314.8 12727 315.0778 34545 322.939 375450 325.2243 103640 342.9676 1677300 END IONS BEGIN IONS SPECTRUMID=803 NAME=8,12-iso-iPF2alpha-VI (LMFA03110354) SMILES=C(CCCC(O)/C=C/[C@H]1[C@@H](O)C[C@@H](O)[C@H]1C/C=C\CCCCC)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=10.58 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=14 115.0635 105380 210.8286 134620 219.031 65385 248.85 72308 255.1286 99231 270.9548 131540 273.1786 358460 291.1552 339230 292.9253 112310 299.1789 216150 309.1636 1252300 317.1519 876920 335.1816 1360800 353.1485 9620000 END IONS BEGIN IONS SPECTRUMID=804 NAME=(+/-) 5-iPF2alpha-VI (LMFA03110011) SMILES=C(CCCC(O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CCCCC)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.55 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=15 115.012 107690 210.8659 96923 219.1524 98462 247.1 54615 247.2692 68462 255.1146 115380 270.8047 113080 273.1113 421540 291.1436 501540 292.9529 133080 299.1139 286150 309.1087 877690 317.1462 925380 335.1552 2096200 353.1611 8776200 END IONS BEGIN IONS SPECTRUMID=805 NAME=5S,12S-DiHETE (LMFA03060101) SMILES=C(CCC[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CCCCC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=15.07 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=40 70.8 4375 71.3 5625 114.7 7500 115 6250 128.7312 30625 129.2045 42500 151.0892 35000 152.8444 15625 153.2917 11250 167.04 92500 177.1063 61250 178.9917 17500 179.2 5000 181.0179 85000 195.0347 1083800 203.0316 33125 231.3 4375 244.975 16875 245.3875 6875 248.9 4375 252.5 6250 252.98 40000 255.0733 43125 260.6 5000 266.8571 38750 268.7 5000 268.9 8125 269.1375 10625 273.1827 210630 275.049 77500 287.02 22500 290.7769 25000 291.2786 13750 293.0633 31250 294.9269 136250 299.0786 31250 306.9091 61250 314.9433 289380 317.1496 923130 335.1074 3368100 END IONS BEGIN IONS SPECTRUMID=807 NAME=5S,6R-DiHETE (LMFA03060017) SMILES=C(/C=C\CCCCC)/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.03 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=94 58.9 12500 59.3 2500 69 2083.3333 69.3 1666.6667 97 1666.6667 99.1 6250 113.3 1666.6667 115.0237 370000 129 16250 129.17 22083 136.82 4583.3333 137.1375 2916.6667 137.4 1666.6667 140.7 2500 141.1 5000 143 2083.3333 143.3 2916.6667 143.6 3750 144.9358 200830 152.8833 13750 153.4 2083.3333 156.7 1666.6667 158.7 2500 159.2 3750 160.8 3333.3333 163.0522 33750 164.8 3333.3333 165.3667 3333.3333 166.9167 2083.3333 170.8 3333.3333 176.8727 37917 178.7813 13333 179.1875 8333.3333 180.9 2083.3333 189.1841 60000 200.9778 4166.6667 202.9 19583 203.2364 5000 205 4583.3333 209.2 3750 214.8 2083.3333 216.8 4166.6667 217 2916.6667 217.2167 2083.3333 219.1799 95417 227 1666.6667 228.6 1666.6667 228.86 4583.3333 231.2 2500 232.9 2916.6667 240.775 5833.3333 243.1 1666.6667 245.0688 16250 246.6 2916.6667 246.8667 16667 248.75 9166.6667 250.1667 2500 250.9 3750 251.1 3750 252.9471 34167 254.5 2500 255.0657 36667 257.3 1666.6667 259 1666.6667 260.7583 6250 262.9533 8750 263.45 1666.6667 264.7 15417 266.94 31667 269.0875 32083 270.8 2916.6667 271.2 2916.6667 273.1694 240000 274.9697 62917 275.5 2916.6667 278.6 1666.6667 279.175 6666.6667 284.7 10000 285.3 2916.6667 286.859 26667 287.4 1666.6667 290.9632 62917 292.7824 35000 293.4 1666.6667 294.9188 123750 299.2308 23750 299.6 2500 306.92 55833 314.939 380830 317.1542 212080 319.6 3750 319.86 2500 320.175 2500 334.9504 1299600 END IONS BEGIN IONS SPECTRUMID=808 NAME=5S,6S-DiHETE (LMFA03060018) SMILES=C(/C=C\CCCCC)/C=C\C=C\C=C\[C@H](O)[C@@H](O)CCCC(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.49 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=60 58.7417 7916.6667 59.2286 15000 70.8375 2916.6667 115.0368 870000 142.7 4166.6667 143.8125 9583.3333 144.075 3750 145 22083 158.84 7500 159.11 11250 159.4 2500 162.7 5416.6667 163.275 7500 176.9277 39167 189.275 13333 191 2083.3333 201.0619 26667 209 5833.3333 217.2444 20417 219.1074 190000 228.8 2500 229.1 2916.6667 241 3333.3333 244.625 5416.6667 246.7 5000 247.1619 12083 249.12 9166.6667 251.05 3750 252.9595 26250 253.3 2500 254.9929 5416.6667 255.265 6666.6667 260.6 2083.3333 261 2916.6667 262.9167 9583.3333 263.4 2500 264.7 2916.6667 264.9 3333.3333 266.7154 23750 267.2 2500 268.7421 21667 268.9 21667 269.23 31667 271.0571 11250 273.1487 154170 274.9076 60833 284.7 5416.6667 285 2916.6667 286.9344 23750 291.0588 45000 292.9 15000 293.1 3333.3333 294.9227 144580 299.1 2083.3333 306.975 54167 314.9205 387500 317.1972 83333 319.6 2083.3333 319.9 2083.3333 334.956 1290400 END IONS BEGIN IONS SPECTRUMID=809 NAME=(+/-)5,6-DiHETrE (LMFA03050004) SMILES=C(/C=C\CC(O)C(O)CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,10-9-,13-12- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.89 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=21 112.8923 55000 115.1111 75000 144.9318 1530000 191.1673 331430 219.0742 76429 232.9125 116430 246.8937 16429 247.1567 19286 253.0673 50714 255.1063 310000 257.1216 242860 273.0945 70000 275.1725 151430 276.7222 13571 277.1512 106430 296.9084 162140 301.0904 205710 316.9599 292860 319.1804 2736400 335.1333 96429 337.163 8140000 END IONS BEGIN IONS SPECTRUMID=810 NAME=(+/-)-5-HEPE (LMFA03070027) SMILES=C(CCCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.96 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=28 58.8 14615 59 7692.3077 114.9575 391920 128.9 13462 140.7567 17308 141 8846.1538 141.155 8846.1538 149.175 10385 159 6153.8462 163.0813 13846 163.335 6538.4615 201.2386 115770 228.8769 15769 234.6965 48077 235.0955 8076.9231 245.1565 25385 249 22692 255.1059 203850 256.9741 69231 266.9332 175380 268.9765 79231 272.9839 35000 276.8702 223850 288.61 20769 289.0794 39231 296.9059 499620 299.0883 81923 316.9464 2931500 END IONS BEGIN IONS SPECTRUMID=811 NAME=5-HETE (LMFA03060084) SMILES=C(O)(=O)CCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.3 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=39 58.6 9230.7692 58.9143 15385 59.3 3846.1538 70.6 3846.1538 114.9952 776920 128.9462 21538 129.2 4615.3846 141.0867 14615 155.2 3076.9231 177.1 8461.5385 177.325 4615.3846 203.1084 224620 205.34 10769 229.2667 3846.1538 235.2 3846.1538 236.85 36923 239.0167 6923.0769 245.2 3076.9231 247 13077 247.2625 4615.3846 249.3 3076.9231 250.781 24615 251.25 3846.1538 252.8462 36154 255.04 12308 257.1206 396150 258.9158 52308 268.96 28462 270.775 18462 271.1 6153.8462 271.3 6153.8462 275.0784 43846 278.9849 180770 290.9231 149230 298.8948 231540 301.1338 273080 304.1 6153.8462 317.4 5384.6154 319.0058 1749200 END IONS BEGIN IONS SPECTRUMID=824 NAME=8S,15S-DiHETE (LMFA03060050) SMILES=C(/C=C/[C@@H](O)C/C=C\CCCC(=O)O)=C/C=C/[C@@H](O)CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=13.57 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=77 113.2421 10000 122.85 27500 123.3 5625 126.6 13125 127.032 45625 139.24 3750 155.0415 140000 163.12 25625 168.6333 6250 168.9 4375 169.2 2500 171.1087 30000 173.0333 5625 173.3167 8750 176.55 5625 177.0429 25625 178.8 6250 179.2071 13125 191.0149 51250 192.9 7500 194.9 5000 195.1778 3750 196.7 3125 197.1882 13750 199 2500 201.2778 5000 203.2 4375 204.9333 5000 207.1 3750 208 18750 208.2 9375 208.4 5000 209.1 2500 217.1462 46875 219.02 5000 221.0759 115630 228.65 7500 235.0458 303130 236.8 2500 239 2500 246.7 5625 247 8750 248.8 5625 249 3750 250.7 2500 251.0667 5625 252.855 52500 255.0286 35625 255.48 5000 260.6167 6875 264.6 6875 265.1833 4375 266.6 5000 266.825 8125 267.1 8750 268.7 5000 268.925 3750 270.96 8125 273.1617 151880 274.7949 62500 275.7 3125 276 2500 278.9 9375 285.3 3125 286.8231 26875 289 2500 291.0803 133750 292.9393 37500 293.8 2500 294.877 136880 298.7 4375 299.0125 8750 299.36 4375 307.0114 51250 314.9731 230000 317.1551 390630 335.0343 1496900 END IONS BEGIN IONS SPECTRUMID=817 NAME=7(8)-EpDPE (LMFA04000034) SMILES=C(CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21(25-20)18-15-13-16-19-22(23)24/h3-4,6-7,9-10,12-15,20-21H,2,5,8,11,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,14-12-,15-13- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.54 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=99 66.9286 3684.2105 67.3 3684.2105 68.8 4736.8421 69.1 2105.2632 80.7333 2105.2632 81.0667 8947.3684 81.3 10000 83.3 1578.9474 92.725 1578.9474 93.1 3157.8947 94.8 3684.2105 95 4210.5263 96.9 2105.2632 106.7 4210.5263 107 2631.5789 107.2 4210.5263 108.997 160530 110.8 1578.9474 112.7 20000 113.0436 57895 120.7 3157.8947 121 1578.9474 121.2417 6315.7895 122.8 1578.9474 123.3 1578.9474 132.6 1578.9474 133.3 1578.9474 135.1 65789 140.7167 35789 140.9 35789 141.186 62105 143.2 1578.9474 148.7833 2631.5789 149.06 4210.5263 156.9 1578.9474 161.2 2631.5789 175.15 3157.8947 182.8 2105.2632 187.2 2631.5789 187.4 2631.5789 189.1281 170530 201.086 32632 206.7 1578.9474 221 1578.9474 226.8 10000 226.9857 7894.7368 227.4 2105.2632 229.1 2631.5789 230.2 1578.9474 242.84 8421.0526 243.3 3684.2105 245.1739 35263 246.9 1578.9474 247.3 1578.9474 252.4 1578.9474 253 1578.9474 254.9 2631.5789 255.13 5263.1579 256.8182 10526 257.1833 18947 258.9 2105.2632 260.6625 4736.8421 262.5 1578.9474 262.7 1578.9474 262.9167 4210.5263 266.5 2105.2632 266.9 3157.8947 270.625 3684.2105 270.9 3684.2105 271.2 1578.9474 272.6833 4210.5263 273.0167 13684 274.3 1578.9474 274.6 4210.5263 274.9 13158 275.15 5789.4737 277.12 6842.1053 278.52 5789.4737 278.9333 2105.2632 279.2 3157.8947 281.1341 70000 282.5 4736.8421 282.9 25789 283.19 47895 287.2 3157.8947 291.6 1578.9474 292.9364 8947.3684 294.6 3157.8947 294.9 10526 295.1273 12632 298.9087 15789 299.2769 43684 299.5 6315.7895 302.9776 211050 315.0364 44737 322.965 354740 325.0125 5789.4737 325.5 11579 342.9178 1156800 END IONS BEGIN IONS SPECTRUMID=812 NAME=5-HETrE (LMFA03050028) SMILES=C(/C/C=C\CCCCCCCC)=C/C=C/C(O)CCCC(=O)O FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=321.2435 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.95 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=42 58.9375 16429 114.9932 865710 128.7 2857.1429 129 4285.7143 129.26 13571 134.9 2142.8571 195 4285.7143 205.1899 320000 230.7 2857.1429 231.4 2142.8571 232.8 3571.4286 233.2 2142.8571 235.1 2857.1429 237.125 2142.8571 237.3 2142.8571 238.6286 3571.4286 239.2 2857.1429 241.2 5000 245.0667 5714.2857 249.075 24286 249.46 4285.7143 250.725 2142.8571 253.081 41429 254.795 95000 257.4 2142.8571 259.1319 344290 260.6 4285.7143 260.9842 39286 261.7 2857.1429 264.9 4285.7143 270.8 4285.7143 271.2 2857.1429 273.0182 56429 276.9 12143 277.2435 22143 280.8887 135710 285.575 3571.4286 292.88 25714 293.2 2142.8571 300.9249 270000 303.1683 453570 321.0582 1397900 END IONS BEGIN IONS SPECTRUMID=813 NAME=5-Oxo-ETE (LMFA03060011) SMILES=C(O)(=O)CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.33 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=42 58.5 9285.7143 59.0352 99286 70.8 43571 71.1 24286 109.1645 79286 113.028 33571 122.9 12857 123.1625 10714 129.0211 296430 140.6 16429 141.1588 82857 149.005 75714 152.9529 265000 155.0556 56429 163.0563 219290 164.9 21429 166.9766 138570 175.1588 67143 177.1545 13571 178.8 10000 179.2857 20714 181.05 35000 203.1179 572140 205.0933 26429 229.2643 15714 234.9276 55000 239.0762 45714 241.1 4285.7143 245.1322 164290 248.9 7142.8571 255.0636 132140 257.0407 118570 266.8679 117860 268.9629 62857 273.1436 496430 276.9107 129290 288.6 9285.7143 289.015 40000 296.9014 364290 299.1831 191430 301.6 4285.7143 317.0242 2843600 END IONS BEGIN IONS SPECTRUMID=814 NAME=epi-Lipoxin A4 (LMFA03040003) SMILES=C(/C=C/C=C/[C@H](O)[C@@H](O)CCCC(O)=O)=C/C=C/[C@@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=11.02 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=107 58.9118 31111 59.3 11111 82.8 4444.4444 95.14 8888.8889 99.032 65000 101.3 3333.3333 107.2667 7222.2222 112.9588 68333 114.9961 1925600 116.6714 5555.5556 117.0625 22222 121 3333.3333 125 7222.2222 129.1 3333.3333 132.6 5000 132.8 9444.4444 133.1 8888.8889 134.9625 309440 139.14 30000 143.032 137220 143.5956 56111 143.9 20556 144.0875 27222 145.2 6111.1111 149.4 7777.7778 154.8 6111.1111 156.925 12778 158.8 3888.8889 159.3 5000 161.0917 10000 163 33889 165.0516 50000 166.9538 23889 167.21 5000 169.0394 65556 170.78 11667 171 3888.8889 171.3 3333.3333 175.0048 41111 176.74 27778 177.2 3333.3333 179.3 16111 180.8 5000 181.1 7222.2222 183.0429 28333 186.6789 13333 187.3 4444.4444 189.1486 158890 190.8 6666.6667 192.9867 84444 199.0586 28333 201.3 7222.2222 203 8333.3333 205.1 3888.8889 206.974 83889 208.9026 462220 214.7 22222 215.1563 23889 217.12 672780 219.0689 128890 221.1 5555.5556 223 3333.3333 226.8828 153890 228.7 3888.8889 230.7 5555.5556 231.1133 8888.8889 233.1237 112220 235.1133 908890 237.3 3333.3333 242.9 3888.8889 243.24 3333.3333 245.2875 5000 246.9247 145560 248.9829 30556 251.0357 111110 253.1211 17222 261.025 22222 263.1 7222.2222 264.575 4444.4444 264.85 7222.2222 265.225 10556 265.8286 12222 266.2182 3888.8889 266.5 27222 267.1105 96111 268.8859 218890 271.1061 286110 279.275 8888.8889 282.9579 35556 286.7191 10556 287.0095 12222 287.2857 6666.6667 289.157 244440 290.9185 140560 293.4 5000 303 13333 307.1416 191110 308.625 11667 308.8 11667 309.1333 7222.2222 310.9126 94444 312.8 4444.4444 315.0595 95556 322.975 3888.8889 330.9071 90000 333.1967 102780 351.0673 547220 END IONS BEGIN IONS SPECTRUMID=815 NAME=6-trans-12-epi-LTB4 (LMFA03020014) SMILES=C([C@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O)/C=C\CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=14.15 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=55 58.6 4230.7692 59.1625 10385 71.0471 10000 123.2333 10385 128.7286 11538 129.0136 18462 129.2636 5384.6154 150.9071 28462 152.9964 16154 156.6 6923.0769 157.0962 37692 160.99 5384.6154 162.9 3461.5385 167.0047 21923 176.9467 48846 180.6 3076.9231 180.9276 14231 181.3 3846.1538 195.0532 827690 202.75 7692.3077 203.2 20000 208.99 5769.2308 218.9 3076.9231 245.0625 13077 245.3 4230.7692 247.0412 9230.7692 248.9857 17308 250.8333 8461.5385 252.5 6923.0769 252.9197 42308 255.048 35769 260.6 2692.3077 260.8 5384.6154 264.7 3076.9231 265 3461.5385 266.6455 10000 267.125 31154 268.65 6923.0769 269.076 11538 270.8875 8461.5385 273.2169 74615 274.6 17308 275.0244 81538 278.9 8076.9231 286.65 13846 287.1654 31923 291.0211 43077 293.0304 46923 294.9123 101150 299.1205 26923 306.9027 51923 310.9 2692.3077 314.9822 242690 317.1401 505380 335.0783 2002700 END IONS BEGIN IONS SPECTRUMID=816 NAME=6-trans-LTB4 (LMFA03020013) SMILES=C([C@@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O)/C=C\CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=13.99 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=41 59 17857 123 13571 123.19 6428.5714 128.7 12143 129.1583 44286 151.1069 43571 152.9357 32857 157.0312 110000 167.0037 40000 176.9267 59286 177.4 7142.8571 179 9285.7143 181.15 50000 195.0669 1600700 203.0667 51429 204.78 9285.7143 205 5714.2857 245.0824 23571 249.03 7857.1429 253.0857 10714 255.2129 44286 267.07 26429 268.7 6428.5714 269.3 6428.5714 273.1718 147860 275.0346 71429 275.8 5000 286.8 11429 291.0235 43571 292.7667 12857 293.2 28571 294.9083 127860 298.8 8571.4286 299.1476 32857 306.7 12857 306.9 25000 307.1 8571.4286 307.3 7857.1429 314.967 204290 317.1364 940710 335.1038 3187100 END IONS BEGIN IONS SPECTRUMID=851 NAME=9-OxoODE (LMFA02000274) SMILES=OC(=O)CCCCCCCC(=O)/C=C/C=C\CCCCC FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.62 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=6 185.0933 200950 249.0713 132380 252.99 155240 264.916 92381 272.9255 318100 293.1455 8264300 END IONS BEGIN IONS SPECTRUMID=819 NAME=7,17-DiHDPA (LMFA04030019) SMILES=C(CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-12,16-17,20-21,23-24H,2,4,9,13-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,16-11+,17-12+/t20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=14.71 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=113 110.9 4545.4545 118.8 3636.3636 119.0333 15455 122.6167 5454.5455 122.9 7272.7273 143.0359 218180 143.7 1818.1818 145 1818.1818 147.3 2727.2727 154.8 1818.1818 155 6363.6364 156.6 1818.1818 156.9 7272.7273 172.9 2727.2727 176.925 8181.8182 179.3 1818.1818 182.4 1818.1818 182.8 14545 183 16364 183.3 9090.9091 186.7 12727 187.075 2727.2727 187.7286 5454.5455 189 3636.3636 197 1818.1818 199.0548 132730 201.112 41818 201.4 10909 202.5 1818.1818 202.8 5454.5455 205.1 1818.1818 205.7 2727.2727 206.9 3636.3636 216.9 9090.9091 217.3 5454.5455 218.7 4545.4545 218.9833 4545.4545 223.05 6363.6364 226.9 4545.4545 228.7 15455 228.9167 5454.5455 229.3 10000 230.8 3636.3636 231 1818.1818 234.6 1818.1818 240.7 1818.1818 244.8731 43636 245.1917 39091 246.8 8181.8182 247 5454.5455 247.2 3636.3636 247.5 5454.5455 248.875 4545.4545 249.35 9090.9091 251.2 1818.1818 252.7 1818.1818 253.2 1818.1818 254.9 2727.2727 255.2 3636.3636 256.85 4545.4545 257.125 3636.3636 258.7 1818.1818 259.9 1818.1818 260.6 1818.1818 263.1247 198180 264.9 5454.5455 265.3167 6363.6364 266.8 9090.9091 267.2 1818.1818 270.675 2727.2727 273.05 24545 273.6 2727.2727 273.8 9090.9091 273.96 14545 274.375 9090.9091 274.9 1818.1818 276.8 2727.2727 278.475 4545.4545 278.9667 3636.3636 279.2 4545.4545 281.0451 141820 285.1 2727.2727 290.7 10000 290.9 2727.2727 291.3 4545.4545 291.7 1818.1818 292.1 2727.2727 292.7937 26364 293.2 6363.6364 294.7727 22727 295.1 6363.6364 298.8833 8181.8182 299.3 5454.5455 300.725 44545 301.1445 53636 302.925 2727.2727 304.7 1818.1818 312.9306 46364 316.8 1818.1818 317.16 13636 320.9667 142730 321.5 3636.3636 324.8 45455 325 27273 328.85 3636.3636 332.5 2727.2727 332.8 16364 333.3 1818.1818 340.9297 265450 342.8 16364 343 22727 343.3229 23636 360.9527 471820 END IONS BEGIN IONS SPECTRUMID=820 NAME=7,8-DiHDPE (LMFA04000039) SMILES=C(CC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(23)21(24)18-15-13-16-19-22(25)26/h3-4,6-7,9-10,12-15,20-21,23-24H,2,5,8,11,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,14-12-,15-13- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.67 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=52 72.73 4090.9091 72.9692 12273 97 3181.8182 108.8 12273 109.0952 32727 113.1057 89545 127.0163 155910 141.0016 93636 152.5 4090.9091 152.9 8636.3636 153.15 14091 171.0645 275000 175 3181.8182 185.2 2727.2727 186.8 4090.9091 189.1225 186820 201.24 10455 203 7272.7273 216.7 3181.8182 217.1 5000 217.4 3181.8182 219.0929 22727 229.025 6818.1818 229.7 3636.3636 243 6363.6364 244.8 6363.6364 245.2667 12727 260.7 3181.8182 261.025 4545.4545 272.9 4090.9091 273.1571 5909.0909 279.0875 3636.3636 281.1462 136360 290.8 12727 291.1 17273 292.79 8636.3636 293.1111 9090.9091 294.8808 20000 297.04 5909.0909 299.208 82727 300.9722 73182 311 7272.7273 312.9057 19091 315 3181.8182 316.9524 14091 320.9358 121820 324.8 4090.9091 325.225 22727 333.1167 7727.2727 340.9487 368640 343.2354 173180 361.0939 2042300 END IONS BEGIN IONS SPECTRUMID=821 NAME=(+/-)-7-HDoHE (LMFA04000025) SMILES=C(CC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.97 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=78 58.775 4000 92.9 3000 93.3 4000 95 3000 95.2 3000 96.7 4000 97.2 11000 113.012 86000 121.1636 18000 131.1 4000 133.1 4000 133.325 3000 135 6000 135.4 4000 136.6 3000 140.9696 719000 144.7 3000 147 18000 147.2 6000 147.4 6000 148.9 11000 149.2 5000 156.7667 8000 157 3000 162.6 3000 163 5000 163.23 11000 169.4 4000 172.8667 7000 174.8 6000 175.4 9000 176.875 4000 177.2 3000 186.9 6000 189.0273 57000 189.5 10000 201.0919 337000 203.3 4000 206.8 3000 227.1192 120000 229 7000 229.8 4000 230.2 4000 245.1429 90000 247.175 3000 247.4 4000 252.9 3000 254.6 4000 254.9 5000 256.675 3000 257 6000 260.675 3000 261.2 4000 263.08 21000 264.6625 10000 266.975 3000 270.9 3000 272.7 4000 273.3 5000 274.97 25000 277.05 4000 279.1 3000 281.1254 753000 282.7643 14000 283.07 7000 292.9 16000 294.9437 13000 295.2308 7000 299.1808 99000 302.9393 276000 314.4 16000 314.95 36000 315.1833 6000 322.8977 395000 325.1731 71000 325.5 6000 328.2 3000 342.9734 1497000 END IONS BEGIN IONS SPECTRUMID=822 NAME=8(9)-EpETE (LMFA03000001) SMILES=C(CCC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b4-3-,7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.98 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=40 58.9 7586.2069 69.0686 48621 94.7214 7241.3793 116.7278 12069 117.0909 24138 121.0943 26897 122.9895 65862 127.0451 55172 134.8 4137.931 135.3 3793.1034 138.9974 36897 140.7321 23793 140.985 8620.6897 149.0123 137590 155.0297 88966 160.6833 10690 160.9 4482.7586 161.2269 19655 167.0362 150690 177.0629 37241 190.2 11379 200.9 8965.5172 201.3 25517 218.8 34138 218.968 16207 219.3387 12414 229.1731 14828 234.9737 76207 248.6417 22759 251.0071 8620.6897 255.1452 108970 256.9241 67586 266.9509 183790 268.9108 80000 273.1291 67931 276.9142 185520 288.9833 65517 296.9318 469310 299.05 43448 316.929 2656600 END IONS BEGIN IONS SPECTRUMID=823 NAME=(+/-)8,9-EpETrE (LMFA03080003) SMILES=C(C1OC1C/C=C\CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.62 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=64 68.8844 130000 69.2789 16250 92.925 3750 111 5000 113.2667 10000 123 188750 127.015 132500 136.72 12500 137.1 3750 138.6091 86250 138.9333 31250 139.2333 18750 140.7 3750 141.2 3750 148.8 22500 149.25 10000 150.8308 155000 151.225 63750 154.9746 303750 163.0783 67500 166.9921 348750 167.7 7500 168.175 23750 169.1667 5000 177 5000 177.4 3750 178.9479 263750 191.02 18750 191.9 3750 193 5000 202.8 13750 203.1833 32500 219 5000 219.2 3750 220.7375 6250 221.2 11250 229 11250 229.2167 6250 230.7 12500 236.5 8750 237.1 5000 238.9 6250 240.7 5000 240.9 3750 244.9 3750 249.15 3750 251 20000 252.55 13750 253.1273 15000 254.9 5000 257.2635 257500 258.9 8750 259.125 7500 268.8333 27500 270.75 11250 271.05 17500 275.1513 157500 278.9333 188750 290.9136 197500 291.5 5000 298.894 192500 301.1261 213750 303.7 15000 319.0254 1742500 END IONS BEGIN IONS SPECTRUMID=825 NAME=8,9-DiHETE (LMFA03060076) SMILES=C(CCC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b4-3-,7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=15.39 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=34 122.935 15484 127.0474 80323 140.982 83226 149.05 60645 154.9992 120970 156.9324 21613 167.068 38065 176.8611 31290 179.3 14194 185.0132 477420 219 6774.1935 246.8631 31290 248.864 25484 252.5 10323 252.6778 16452 253.1842 12258 255.1152 131290 264.8524 21613 266.959 65161 268.9561 52258 271.1929 4838.7097 273.0407 53548 274.8629 131610 286.9351 50323 290.6192 46129 290.8 29677 291.0507 29677 292.7909 24516 294.942 250320 299.2116 75806 306.8897 90645 314.9241 534190 317.2007 363230 335.0259 3017400 END IONS BEGIN IONS SPECTRUMID=826 NAME=(+/-)8,9-DiHETrE (LMFA03050006) SMILES=C(C(O)C(O)C/C=C\CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=17.93 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=21 113.0136 56429 127.0637 275710 140.9476 197140 154.98 253570 166.7 23571 166.9 44286 167.2692 12857 185.0226 985000 208.9783 84286 232.8737 110000 252.8136 37857 253.1 19286 255.1574 297140 257.1256 242860 275.1814 170000 276.8754 120000 296.8258 132860 301.1669 364290 316.9042 262860 319.1596 1710000 337.1656 7996400 END IONS BEGIN IONS SPECTRUMID=827 NAME=8-epi-8-F3t-IsoP (LMFA03110359) SMILES=C(CCC/C=C\C[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=6.98 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=29 112.9773 8800 126.9657 30800 127.3 7200 154.9639 66000 176.8805 34400 179.0609 36000 208.8988 476800 217.002 29600 226.9083 134400 246.9155 104000 248.8 18000 249.1 31600 252.9887 42400 261.0868 29600 266.9085 74800 268.8722 226000 271.0781 96400 286.7 12800 287.0708 43600 289.1114 141600 290.8271 88000 297.1567 192400 307.1129 321600 309.0273 15200 311.031 37600 315.1292 301600 330.8645 41600 333.1343 758000 351.1423 3807600 END IONS BEGIN IONS SPECTRUMID=828 NAME=8-F3t-IsoP (LMFA03110355) SMILES=C(CCC/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=6.62 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=29 112.7 27308 113.1182 13846 127.06 46154 154.8963 92692 159.4 5000 176.9216 40385 178.78 12692 207.0455 21538 208.8831 445770 216.97 36538 226.8959 133850 246.9308 100770 253.1069 71538 261.1092 45769 266.9512 59615 268.9005 230770 271.2429 93846 286.9333 45000 289.1068 129620 290.9193 92308 297.1643 200000 307.1416 341150 308.8562 12692 309.1 5384.6154 310.9162 27692 315.1348 310380 330.8954 33846 333.1534 794620 351.145 3756500 END IONS BEGIN IONS SPECTRUMID=829 NAME=(+/-)-8-HDoHE (LMFA04000026) SMILES=C(CC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21(23)19-16-13-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,19,21,23H,2,5,8,11,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,14-13-,15-12-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.15 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=66 56.9 4545.4545 57.3 3636.3636 67 2727.2727 68.8 2727.2727 70.8 1818.1818 80.8 16364 94.8 3636.3636 95.0875 7272.7273 95.3 2727.2727 106.775 15455 107.2167 6363.6364 107.8 2727.2727 109.1187 303640 111.2 2727.2727 119 2727.2727 120.9 2727.2727 121.2 1818.1818 124.8 1818.1818 125 5454.5455 135.0815 136360 149.1 9090.9091 151.3 3636.3636 172.8 2727.2727 187.3 2727.2727 189.0935 396360 201.1 1818.1818 214.8 1818.1818 216.8375 6363.6364 227 4545.4545 228.5 4545.4545 235.5 1818.1818 238.8 2727.2727 242.6 3636.3636 243.0316 23636 243.4625 7272.7273 245.5 1818.1818 254.8 7272.7273 256.7 5454.5455 257.2 8181.8182 258.7 1818.1818 261 3636.3636 262.6 10000 262.95 6363.6364 263.2 5454.5455 266.4 2727.2727 267 1818.1818 272.6 3636.3636 274.8 5454.5455 275.25 3636.3636 277.3 3636.3636 279 3636.3636 279.2 3636.3636 280.8 4545.4545 281.1333 15455 281.4 3636.3636 282.9484 50000 287.2 2727.2727 294.9 35455 299.0364 40909 303.0067 251820 314.6083 17273 315.025 30909 315.3 5454.5455 322.9331 409090 327.6 2727.2727 342.9264 1192700 END IONS BEGIN IONS SPECTRUMID=830 NAME=(+/-)-8-HEPE (LMFA03070028) SMILES=C(CCC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.23 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=43 109 4230.7692 111.4 2692.3077 117 4615.3846 123.1 2692.3077 127.0358 46923 127.4 5000 140.7154 8461.5385 141.1 6538.4615 142.8437 17692 154.9987 480000 161.0954 205770 162.7167 19231 162.9583 21538 163.4 5000 169.3 4230.7692 170.7 2692.3077 171 9230.7692 171.23 2692.3077 189.23 2692.3077 190.1083 22692 201.0333 35769 201.3857 4615.3846 217.4 2692.3077 219.2 4615.3846 220.7643 8076.9231 228.9429 5000 234.9368 54615 241.0429 5384.6154 248.8692 21154 251.2 4230.7692 255.1276 250000 256.8862 74615 261.2 3461.5385 266.8988 106540 268.6158 12692 269.0025 51538 273.1063 105380 277.0098 139620 289.0091 55000 296.9104 370380 299.1363 123460 302.1056 10769 316.9371 1861900 END IONS BEGIN IONS SPECTRUMID=831 NAME=8-HETE (LMFA03060086) SMILES=C(=C/CCCC(=O)O)/CC(O)/C=C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.76 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=44 110.8375 7692.3077 111.4 3076.9231 127.0062 36923 127.3 6153.8462 141.2 3846.1538 151.1 3076.9231 154.9367 826920 163.1033 299230 165.2 3076.9231 171.5 3846.1538 180.8 3846.1538 191.2 3846.1538 192.3833 5384.6154 193.2 3846.1538 203.1855 75385 219.3 3076.9231 221 4615.3846 228.9 4615.3846 229.3 3076.9231 236.6 26154 237.1 10000 238.78 14615 243.1 3076.9231 248.7167 3846.1538 250.9182 6923.0769 251.3 4615.3846 252.85 18462 253.2 4615.3846 254.7 3846.1538 257.1231 381540 259.0258 56154 268.7 11538 269 5384.6154 269.17 5384.6154 271.0778 25385 275.1797 162310 278.8967 165380 282.8 3076.9231 290.9632 221540 298.9327 241540 301.1234 430000 303.9 5384.6154 318.9987 1746200 319.8667 3076.9231 END IONS BEGIN IONS SPECTRUMID=832 NAME=8-HETrE (LMFA03050030) SMILES=C(/C=C/C(O)CCCCCCC(O)=O)=C/C/C=C\CCCCC FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+ ADDUCT=[M-H]- PEPMASS=321.2435 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.42 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=24 156.9896 1023300 163.1167 397780 170.925 6111.1111 205.0143 7777.7778 205.4 3888.8889 215.1 3333.3333 232.8571 12222 239.1571 19444 240.8 8888.8889 241.0667 18889 252.9813 60556 254.8887 57222 259.2156 121670 260.9542 46667 264.9 5555.5556 273.0115 65000 277.1294 27778 278 3333.3333 280.9524 156670 292.7852 26667 293.0875 7777.7778 300.9705 330000 303.1841 1898300 321.0821 2330600 END IONS BEGIN IONS SPECTRUMID=834 NAME=8-iso-PGE2 (LMFA03110003) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.21 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=30 112.875 45806 163.1694 28065 174.2091 20968 175.0497 87742 177.0321 15161 189.0997 1008400 206.1212 20000 207.0007 129030 208.9218 524190 216.9981 111610 219.0713 68387 220.9871 38065 226.9342 171610 230.9529 24194 233.0787 677100 235.0301 145810 246.979 195160 250.9154 52903 266.9208 119030 268.8911 244840 271.1171 4447100 286.9467 48710 289.1481 113230 290.8937 136450 297.1296 37742 310.967 65161 315.118 2302600 330.9313 74839 333.1197 1741600 351.0327 222900 END IONS BEGIN IONS SPECTRUMID=835 NAME=9,10-EpODE (LMFA02000015) SMILES=C(CCCCCCC[C@@H]1O/C/1=C\C=C/CCCCC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,13,17H,2-6,8-9,11-12,14-15H2,1H3,(H,19,20)/b10-7-,16-13-/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=20.98 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=27 155.1554 75000 171.0985 159170 228.8595 57500 236.725 18333 237.2 5000 240.7083 16667 241.2 19167 246.8 5833.3333 248.5 6666.6667 248.8 13333 249.15 8333.3333 253 10000 253.2 10833 253.4 5833.3333 256.9719 175000 261.1375 19167 261.4 10000 264.6 7500 264.9308 21667 265.2 6666.6667 268.9484 65833 276.9078 245000 279.1903 841670 280.5 5833.3333 281.2267 11667 295.1731 68333 297.1069 3076700 END IONS BEGIN IONS SPECTRUMID=836 NAME=9(10)-EpOME (LMFA02000037) SMILES=C(CCCCCCCC1OC1C/C=C\CCCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7- ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.03 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=21 122.7417 10000 123.1263 17241 171.0354 691030 179 7931.0345 183.1029 30000 195.1345 16552 213.1756 47586 216.9054 16897 226.9692 22414 228.9155 112070 233.1793 17586 234.8988 48621 244.75 38276 246.9 28966 247.1346 47931 251.1476 16897 254.9573 95517 266.9975 188620 274.9513 180000 277.1488 1311000 295.0602 2241000 END IONS BEGIN IONS SPECTRUMID=837 NAME=9,10-epoxystearic acid (LMFA02000326) SMILES=C(CCCCCCCC1OC1CCCCCCCC)(=O)O FORMULA=C18H34O3 INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20) ADDUCT=[M-H]- PEPMASS=297.2435 COLLISION_ENERGY=-15 - -25 RTINSECONDS=24.33 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=26 121.1075 237390 171.0482 858700 177.2778 19565 183.061 53913 185.0978 53478 192.8 12174 193.1 19130 193.3 6521.7391 204.9 7826.087 210.9581 29565 221.0789 17391 223.0172 37826 225.1643 6521.7391 231.1837 107390 233.0167 30870 235.1356 127390 242.8313 5652.1739 243.1542 24783 244.8882 47391 249.0966 64348 252.9265 147390 257.1 4782.6087 265.0078 88696 272.9137 293910 275.1373 1020900 293.0923 2732600 END IONS BEGIN IONS SPECTRUMID=838 NAME=9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid (LMFA02000021) SMILES=C(CCCCCCC[C@H](O)[C@H](O)[C@H](O)/C=C\C/C=C\CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h3-4,9,12,15-16,18-20,23H,2,5-8,10-11,13-14H2,1H3,(H,21,22)/b4-3-,12-9-/t15-,16+,18-/m1/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.84 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=29 59.2 4800 84.8909 38000 136.8343 39600 137.2 20800 155.1067 20800 171.0538 1511600 184.9 10800 190.76 7600 200.0067 20400 201.0462 119600 202.7556 20000 203 8800 220.8 4400 221 5600 221.3 4400 222.8462 17200 227.1438 20000 239.0931 120800 243.0102 81200 244.8696 69200 247.2043 17600 257 6000 266.9297 60400 286.7 4000 287.0905 9200 291.1419 187600 306.91 37200 309.1435 74000 327.1845 2678000 END IONS BEGIN IONS SPECTRUMID=839 NAME=9S,10S,11R-trihydroxy-12Z-octadecenoic acid (LMFA02000011) SMILES=C(CCCCCCC[C@H](O)[C@H](O)[C@H](O)/C=C\CCCCC)(=O)O FORMULA=C18H34O5 INCHI=InChI=1S/C18H34O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h9,12,15-16,18-20,23H,2-8,10-11,13-14H2,1H3,(H,21,22)/b12-9-/t15-,16+,18-/m1/s1 ADDUCT=[M-H]- PEPMASS=329.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.84 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=9 171.0882 176000 211.0778 1418500 229.0766 2072500 246.8516 61500 268.8855 89500 293.2012 240000 308.9619 60500 311.1561 291500 329.1895 7270500 END IONS BEGIN IONS SPECTRUMID=842 NAME=9,10-DiHOME (LMFA02000229) SMILES=OC(=O)CCCCCCCC(O)C(O)C/C=C\CCCCC FORMULA=C18H34O4 INCHI=InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7- ADDUCT=[M-H]- PEPMASS=313.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=15.67 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=28 58.8333 7812.5 59.1212 24219 142.8147 103910 154.9173 28125 164.9761 29531 171.0313 139060 183.0567 32344 186.9314 69063 188.9079 25625 199.0932 46250 201.066 2680300 209.0071 47969 218.9268 20625 229.0062 47500 230.9091 182030 233.0205 28906 244.9212 52969 248.981 30000 250.9447 24531 252.9372 128750 264.9206 42813 272.914 210630 277.1754 626090 284.9558 22656 292.9588 196250 295.1689 609380 311.2192 52344 313.167 2650600 END IONS BEGIN IONS SPECTRUMID=843 NAME=threo-9,10-Dihydroxystearic acid (LMFA01050527) SMILES=O[C@H](CCCCCCCC)[C@@H](CCCCCCCC(=O)O)O FORMULA=C18H36O4 INCHI=InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m1/s1 ADDUCT=[M-H]- PEPMASS=315.1966 COLLISION_ENERGY=-30 - -38 RTINSECONDS=18.01 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=58 58.9838 1951700 68.9565 39206 112.7 15873 112.8831 21746 113.1 6825.3968 125.027 38571 127.0455 218730 136.8808 6666.6667 138.9912 53492 141.0399 365400 143.02 142540 145.1218 59048 146.876 13810 152.7825 20159 155.0422 157140 157.0341 139680 158.8 8888.8889 165.0032 26190 166.89 20635 169.0289 61270 171.0528 423020 172.8882 29365 178.8678 40000 182.9432 28095 187.0464 22540 188.982 324130 190.9454 43016 199.0094 27619 201.0668 172860 206.8912 37302 211.0307 47143 214.9139 24444 216.9531 22222 226.9788 44444 228.9283 76667 230.9964 17619 232.9218 51587 234.9574 53175 239.2613 53651 244.9843 29841 246.6338 9206.3492 246.9787 31587 247.2 5396.8254 251.1835 43175 253.2392 19206 255.0114 82063 264.9796 26190 266.9449 163330 269.1763 20952 274.9598 69206 277.0814 18095 279.1339 262700 283.1083 20159 295.0332 187780 297.1962 816510 311.2298 41905 313.1986 470160 315.1734 1490500 END IONS BEGIN IONS SPECTRUMID=852 NAME=9-KOT (LMFA02000371) SMILES=C(CCCCCCCC(=O)/C=C/C=C\C/C=C\CC)(=O)O FORMULA=C18H28O3 INCHI=InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+ ADDUCT=[M-H]- PEPMASS=291.1966 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.18 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=18 120.7 7200 121.1707 36000 125.0213 54400 185.0642 477200 197.1422 138000 209.1153 124400 211.104 63600 222.9912 64000 240.8961 68000 242.8714 34000 247.1221 128400 248.7789 21600 250.9262 113200 262.9034 36000 270.9443 208400 273.1281 105600 289.4 5600 291.044 4401600 END IONS BEGIN IONS SPECTRUMID=844 NAME=9S,12S,13S-trihydroxy-10E,15Z-octadecadienoic acid (LMFA02000022) SMILES=C(CCCCCCC[C@H](O)/C=C/[C@H](O)[C@@H](O)C/C=C\CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=7.83 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=29 112.8875 18500 155.175 19000 171.0104 108000 183.1044 24000 184.9906 49000 192.9214 19000 197.1 9500 209.0604 75000 211.0927 962500 221.0704 256000 222.87 21000 227.0889 35000 229.0744 1452500 239.0643 356500 242.76 40500 243.1 18500 245.151 72000 247.1 31000 247.3833 43500 256.8 9000 257.8 6000 266.9019 61000 273.0143 15000 273.4286 6000 286.8 11000 291.0946 655000 306.9483 51000 309.0757 207000 327.1634 3404000 END IONS BEGIN IONS SPECTRUMID=845 NAME=9,12,13-TriHOME (LMFA02000014) SMILES=C(CCCCCCC[C@H](O)/C=C/[C@H](O)[C@@H](O)CCCCC)(=O)O FORMULA=C18H34O5 INCHI=InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=329.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.86 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=16 113.0833 22000 138.9728 90500 157.0857 101500 171.0466 1073000 186.7414 38500 211.0918 93500 224.9349 39000 228.9765 148500 246.5 12000 246.9507 50000 269.0057 86500 289.1556 24500 293.1724 290500 309.0447 63500 311.1797 186500 329.1531 5727500 END IONS BEGIN IONS SPECTRUMID=846 NAME=(+/-)-9-HEPE (LMFA03070029) SMILES=C(CCC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/b4-3-,7-6-,11-9-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.61 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=38 69.0177 82500 92.9 3333.3333 95.0545 27500 120.6 6250 121.1793 23750 123.0007 158330 135.2 3750 139.0167 94583 140.9 3750 143.1316 11667 147 7083.3333 149.0516 357920 166.9875 438330 167.9455 27500 168.3857 5000 177.1264 112500 178.8 2916.6667 201.1515 53750 219.0431 37500 228.7583 7500 229.2125 2916.6667 231.1 3750 234.9818 53333 247.2 2916.6667 248.96 17917 253.2 4583.3333 255.1552 178330 256.9183 46667 257.3 6250 267 89583 268.9277 62500 272.9 30833 273.2846 28750 276.9021 152920 289.0143 40833 296.9439 352920 299.1016 55417 316.9511 1940000 END IONS BEGIN IONS SPECTRUMID=847 NAME=9-HETE (LMFA03060089) SMILES=C(O)(=O)CCC/C=C\C=C\C(O)C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.07 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=75 58.9 5555.5556 68.6 10000 69.0333 48889 93 5555.5556 113.25 3333.3333 123.0322 127780 124.9 2222.2222 127.0889 35556 127.4 3333.3333 137.1286 5555.5556 138.8333 81111 139.2105 38889 143.1 3333.3333 148.8 31111 149.1 6666.6667 149.3364 10000 151.1282 185560 153.2 3333.3333 154.7 2222.2222 160.8 2222.2222 161.3 4444.4444 163.2 2222.2222 166.9771 415560 167.92 17778 168.3 4444.4444 176.5 4444.4444 176.7 3333.3333 179.0836 232220 181 3333.3333 186.8 2222.2222 193.2 3333.3333 200 4444.4444 202.9667 17778 203.5 4444.4444 221.12 15556 221.4 6666.6667 228.9 3333.3333 229.2 3333.3333 229.4 2222.2222 232.9833 5555.5556 236.7 13333 237.1 6666.6667 237.3 4444.4444 239 2222.2222 239.2 3333.3333 240.6 3333.3333 248.9 2222.2222 249.2 4444.4444 250.5 2222.2222 250.8444 14444 252.6 3333.3333 253 5555.5556 254.8 3333.3333 256.8323 40000 257.1697 93333 257.4923 30000 258.7211 20000 258.9 20000 259.2 12222 268.6167 22222 268.92 8888.8889 269.2333 4444.4444 270.6 6666.6667 271.125 14444 274.8214 61111 275 47778 275.5 8888.8889 276.9 3333.3333 278.813 183330 288.9 4444.4444 291.0534 175560 298.911 248890 301.24 113330 303.9 3333.3333 318.9988 1661100 END IONS BEGIN IONS SPECTRUMID=849 NAME=9S-HOTrE (LMFA02000024) SMILES=C(CCCCCCC[C@H](O)/C=C/C=C\C/C=C\CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1 ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=17.68 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=37 121.0837 159130 171.0455 568260 177.0167 12609 177.3 3478.2609 184.9643 28261 190.9 2608.6957 192.14 13478 192.8958 17826 193.1 8695.6522 193.4 7391.3043 205 6956.5217 206.7 3478.2609 206.9 6086.9565 210.8281 26957 224.725 10000 225.3 3043.4783 226.72 7391.3043 227.2 3478.2609 228.96 6521.7391 229.3 2608.6957 230.87 13913 231.155 15217 231.4 8260.8696 232.9135 32609 234.9 3478.2609 235.1909 15217 236.8 4347.8261 242.8636 14783 244.9812 68696 248.5333 9130.4348 249.0867 69565 250.9267 10000 252.9717 176520 264.9265 97826 272.9488 354780 275.14 735220 293.0314 1803000 END IONS BEGIN IONS SPECTRUMID=850 NAME=9-L1-PhytoP (LMFA02030005) SMILES=C(CCCCCCC[C@H](O)/C=C/C1CCC(=O)C=1CC)(=O)O FORMULA=C18H28O4 INCHI=InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 ADDUCT=[M-H]- PEPMASS=307.1915 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.82 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=24 109.081 13600 112.9632 28000 134.9676 31600 140.9583 18400 142.8929 7200 170.8 19600 171.1167 20800 182.9154 21600 185.0733 960000 197.0584 254000 203.2211 25200 209.037 49600 221.0062 157200 222.6923 20000 223.2 7600 225.0267 31200 242.8889 16000 243.2 20800 246.8846 72800 262.7313 10000 266.927 78400 286.9258 46800 289.1105 547200 307.1174 2774800 END IONS BEGIN IONS SPECTRUMID=853 NAME=C21-15-F2t-IsoP (LMFA03110365) SMILES=C([C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCCC)/C=C\CCCC(O)=O FORMULA=C21H36O5 INCHI=InChI=1S/C21H36O5/c1-2-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26/h5,8,13-14,16-20,22-24H,2-4,6-7,9-12,15H2,1H3,(H,25,26)/b8-5-,14-13+/t16-,17-,18+,19-,20+/m0/s1 ADDUCT=[M-H]- PEPMASS=367.2126 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.62 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=119 70.9 2500 95 2500 112.88 22500 136.9 5000 140.8 5000 149 2500 164.9167 20000 165.325 6250 166.9 2500 170.6 7500 170.9 3750 171.1 11250 173.1 6250 173.4 2500 175 2500 177 2500 177.2 2500 178.6 2500 178.9 6250 179.3 5000 181 6250 188.8 10000 190.4 7500 190.9438 81250 192.9 30000 193.1 16250 193.3 5000 193.5 5000 194.9 2500 195.4 5000 196.8 3750 197.225 3750 198.7 6250 199.1 25000 201 5000 202.5 2500 202.9 56250 203.5 2500 207.1257 80000 208.9103 107500 209.2636 172500 214.725 6250 215.1 10000 215.4 5000 217.163 122500 218.7 11250 219.1417 40000 220.8 21250 221.1158 60000 223.0077 27500 224.9286 22500 225.3875 12500 227.2 3750 229.4 2500 230.7 5000 231.125 21250 233.055 86250 234.9707 322500 237.2 2500 238.6 7500 239.2 3750 240.9 2500 242.8796 93750 243.3 12500 245.4 2500 245.6 5000 246.7 2500 246.9 2500 248.8 5000 249 7500 250.9 13750 251.4 5000 253.0947 50000 253.5 5000 257.3 2500 259.0222 17500 259.4 3750 261.16 461250 263 18750 264.8 12500 266.7 3750 267.125 3750 267.6 2500 269.1016 243750 270.8 5000 274.775 5000 277.1423 288750 278.6 5000 278.95 43750 279.4583 12500 282.7 13750 282.87 22500 283.3 5000 284.68 31250 285.1375 63750 287.1626 481250 293 2500 293.5 6250 294.8833 43750 295.1 53750 302.95 17500 303.3 13750 303.5 7500 305.1803 1048800 306.6 7500 307.0692 16250 307.4 6250 309.1 3750 313.185 338750 316.9 2500 323.1335 1350000 326.8 6250 327.1 8750 329.2 6250 331.1912 221250 347 6250 348.6 5000 349.1611 152500 367.2147 1111300 END IONS BEGIN IONS SPECTRUMID=854 NAME=(+/-)11,12-DiHETrE-d11 (LMFA03050033) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C(O)C(O)C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H23D11O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=348.3075 COLLISION_ENERGY=-15 - -25 RTINSECONDS=17.1 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=61 73.1 1379.3103 139.2 1034.4828 145.2 1379.3103 149.3 2413.7931 152.1 2068.9655 160.8 1034.4828 162.7 6551.7241 163.0125 21724 166.2 1034.4828 167.0391 579310 168.0375 4137.931 168.3 4137.931 178.4 2758.6207 179.0557 39655 180.1219 146550 181.1583 25862 189.1 1034.4828 189.9 1034.4828 197.0688 116900 206.9186 16897 207.3429 2758.6207 207.9647 41034 216.8 2068.9655 217.1 1724.1379 220.8 1034.4828 224.9214 32069 226.5 1034.4828 232.1 1034.4828 259.9 1379.3103 265.7 3103.4483 265.9 1034.4828 267 1034.4828 268.0522 42759 268.45 14828 281.725 1034.4828 286.269 33103 287.6625 2413.7931 287.925 2758.6207 288.2125 2413.7931 292.3 1034.4828 300.0125 6896.5517 300.3 2413.7931 306 2413.7931 306.9 1034.4828 307.5 2413.7931 308.1938 16207 308.4 1034.4828 308.8 2758.6207 309 1034.4828 309.2 1034.4828 312.2587 36207 316.5 2758.6207 319.7333 2413.7931 320 2413.7931 328.0286 28966 328.6 4827.5862 328.9333 1724.1379 329.225 2758.6207 330.2896 92414 348.2178 384480 349.0571 2758.6207 END IONS BEGIN IONS SPECTRUMID=855 NAME=(+/-)14,15-EpETrE-d11 (LMFA03080028) SMILES=C(/C=C\C/C=C\CCCC(=O)O)/C=C\CC1OC1C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H21D11O3 INCHI=InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-/i1D3,2D2,3D2,12D2,15D2 ADDUCT=[M-H]- PEPMASS=330.2969 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.89 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=105 95.3 2727.2727 106.85 9090.9091 109.02 7272.7273 109.3 5454.5455 110 3636.3636 120.8867 45455 121.7 2727.2727 122.1 6363.6364 122.4 3636.3636 123.0333 33636 123.5 4545.4545 123.8 4545.4545 124.2625 27273 124.5 3636.3636 132.9 1818.1818 133.2 5454.5455 133.4 3636.3636 135.2 1818.1818 138.2 3636.3636 140.3 2727.2727 146.9875 12727 147.2 3636.3636 148.2667 5454.5455 148.8 2727.2727 149.1 7272.7273 149.4 10909 149.9917 28182 150.6 1818.1818 151 9090.9091 159.2 2727.2727 162.3 3636.3636 162.9 5454.5455 163.3 2727.2727 163.7 3636.3636 164.2 4545.4545 164.5 1818.1818 168 2727.2727 172.8 5454.5455 173.8 1818.1818 174.1 2727.2727 175.1028 368180 176.5 4545.4545 177 2727.2727 177.2 3636.3636 177.8 1818.1818 178.5 1818.1818 178.7 1818.1818 183 4545.4545 183.2625 14545 188.1 6363.6364 189 10909 192.8 9090.9091 193.125 2727.2727 193.4 4545.4545 194.1 1818.1818 194.4 2727.2727 200.8 1818.1818 201.2 3636.3636 202 4545.4545 204.3 2727.2727 204.9708 39091 205.675 2727.2727 206.2 6363.6364 207.7 5454.5455 207.9 5454.5455 208.11 19091 208.3 5454.5455 213.375 4545.4545 214.252 75455 215.2 1818.1818 219.064 379090 219.9 4545.4545 220.2 3636.3636 221.9 29091 222.4 4545.4545 222.9 2727.2727 231.9 2727.2727 240.1 3636.3636 240.3 1818.1818 264.8 1818.1818 266.8 2727.2727 267.1143 10000 268.1947 254550 269.7 2727.2727 269.9 1818.1818 274.2 1818.1818 279.6 1818.1818 282.075 2727.2727 284.1 1818.1818 286.2765 71818 289.4 3636.3636 289.8 5454.5455 290.1714 11818 301.9 5454.5455 302.34 5454.5455 303.1 4545.4545 309.8 5454.5455 310.3 17273 311.0333 32727 311.54 11818 312 30909 312.372 68182 328.3 8181.8182 330.1884 480910 331.1 4545.4545 END IONS BEGIN IONS SPECTRUMID=856 NAME=(+/-)8,9-EpETrE-d11 (LMFA03080027) SMILES=C(C1OC1C/C=C\CCCC(=O)O)/C=C\C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H21D11O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=330.2969 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.53 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=66 59.3 2727.2727 68.7 9090.9091 69.0857 20909 83.1 1818.1818 93.1 1818.1818 111.175 3636.3636 123.0839 93636 124.3 2727.2727 127.0929 34545 136.8 3636.3636 138 9090.9091 139.0033 70000 147.7 2727.2727 147.9 2727.2727 148.1 3636.3636 154.9214 105450 162.1563 78182 166.9706 174550 167.9 4545.4545 168.2 7272.7273 172.1 2727.2727 173.9 14545 174.125 11818 174.4 12727 188.4 3636.3636 190 30000 190.2706 74545 200.1 3636.3636 214.0733 30000 214.6 4545.4545 216.1 1818.1818 218.2 2727.2727 224 1818.1818 230.2 2727.2727 232 6363.6364 232.4 4545.4545 240.5 2727.2727 262.2 4545.4545 264.6 1818.1818 267.9286 11818 268.1893 53636 268.4778 21818 270.4 2727.2727 282.2 3636.3636 285.8 3636.3636 286.2357 40909 290 8181.8182 290.2167 12727 290.8 1818.1818 291.2 3636.3636 294.3 1818.1818 301.5 4545.4545 301.7 3636.3636 302.1 5454.5455 302.3 2727.2727 303.1 1818.1818 309.5 2727.2727 309.9 13636 310.1 7272.7273 310.6 2727.2727 310.8 3636.3636 311 2727.2727 311.9 6363.6364 312.2 17273 312.3714 26364 330.051 212730 END IONS BEGIN IONS SPECTRUMID=857 NAME=8,12-iso-iPF2alpha-VI-d11 (LMFA03110364) SMILES=C(CCCC(O)/C=C/[C@H]1[C@@H](O)C[C@@H](O)[C@H]1C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])(=O)O FORMULA=C20H23D11O5 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18+,19-/m0/s1/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=364.3024 COLLISION_ENERGY=-15 - -25 RTINSECONDS=10.53 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=21 114.9353 38889 189.74 56667 190.9 7777.7778 229.9409 37778 230.2615 24444 257.975 34444 258.44 6666.6667 261.6474 30000 261.955 60000 266.1964 71111 273.9 12222 284.2874 237780 302.2147 258890 304.7591 66667 310.2426 97778 320.2673 716670 327 11111 327.45 8888.8889 328.1725 366670 346.213 534440 364.2657 1880000 END IONS BEGIN IONS SPECTRUMID=858 NAME=13-Oxo-ODE-d3 (LMFA02000454) SMILES=C(CCCCCCC/C(/[2H])=C(/[2H])\C=C(/[2H])\C(=O)CCCCC)(=O)O FORMULA=C18H27D3O3 INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/i7D,9D,15D ADDUCT=[M-H]- PEPMASS=296.2310 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.03 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=114 57.7 1250 58.2 1250 58.6 5625 58.8 2500 59.12 6250 70.8 1250 83.1625 5000 95.8 3750 96.9 1875 97.15 1250 97.4 2500 108.9333 10000 110 8750 110.4 2500 113.0405 134380 114.055 363750 114.7843 28750 115.2097 112500 116.2 1250 124.5 2500 125.0778 7500 125.9 1875 127.1 1875 135.9 1250 136.125 1875 137.2 11250 139.2 2500 139.7 6875 140.1538 21250 141.1182 33125 141.5 1875 141.9667 15000 142.7 1875 143.1 5000 144.5 1250 149.8333 5625 150.1 1250 150.675 1875 150.9 3125 151.1 9375 151.4 2500 152.1 3125 152.3 3125 153.8 3750 154.1 1875 154.9 1875 155.2333 4375 155.5 4375 156.2 11250 156.5 1250 156.8 2500 160.7 1250 161.1 1875 162.3 1250 163.2 1250 166.1 2500 166.4 1250 166.8 3750 167.4 1250 167.6 6250 168.1789 58125 168.9372 125630 169.3595 26250 169.8 15000 170.0286 41250 170.3594 18750 179.0571 35000 180.1763 95000 180.8 26250 181.1145 56875 181.7333 6875 182.0111 21250 183.3 1875 195.3 1250 196.2 1250 196.6 2500 197.0364 16875 198.1874 225630 204.8 1250 208.025 1875 217.8 1250 220.2 1875 223.875 1875 224.1 1250 224.4 5625 227.1 1875 227.3 2500 228.1 4375 229.8667 9375 230.2 2500 234.1 1250 235.7 1875 236.3 1875 245.8167 6250 246.3 2500 247.5 3125 247.8 5000 248 9375 248.2 7500 250.4 1250 252.1534 111250 252.8 1250 255.7 2500 256.3 3750 267.8375 20625 268.3 3750 275.6 2500 275.9 4375 276.2 4375 276.4 3125 277.5 3125 277.8 2500 278.4 2500 296.1745 364380 END IONS BEGIN IONS SPECTRUMID=859 NAME=(+/-)12(13)-EpOME-d4 (LMFA02000456) SMILES=C(CCCCCCC/C(/[2H])=C(/[2H])\CC1([2H])OC1([2H])CCCCC)(=O)O FORMULA=C18H28D4O3 INCHI=InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/i8D,11D,16D,17D ADDUCT=[M-H]- PEPMASS=299.2530 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.77 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=24 183.3167 4166.6667 185.0028 86667 197.1533 40000 198.1354 839170 199.1 8333.3333 216.9948 141670 219.1 7500 222.9333 5833.3333 231.1875 15000 232.6 3333.3333 232.8 6666.6667 233.225 19167 238.9158 58333 250.8 43333 255.0143 13333 258.7633 74167 259.2 18333 270.8 8333.3333 271.1167 15833 278.9288 412500 280.2413 221670 281.1621 490830 282.63 12500 299.1461 1763300 END IONS BEGIN IONS SPECTRUMID=860 NAME=8-isoPGF2alpha-d4 (LMFA03110353) SMILES=C([C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)/C=C\C([2H])([2H])C([2H])([2H])CC(O)=O FORMULA=C20H30D4O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=357.2585 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.03 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=99 112.4 6000 112.9444 88000 145 4000 156.8 6000 164.9 6000 167.9 6000 168.2 4000 169.0778 18000 174.9 14000 175.1 12000 175.7 6000 176.9 8000 177.24 20000 180.7 6000 180.9 8000 183 6000 184.9625 12000 185.2 16000 189 8000 192.5 12000 193.1214 44000 194.1875 26000 194.4 6000 194.93 138000 197.0579 162000 199.3 4000 201.8 6000 203 4000 203.35 4000 208.9 6000 211.1 8000 211.5 6000 212.0167 18000 212.4 6000 213.14 318000 215.1 6000 219.9 8000 220.1 22000 220.825 92000 221.1 198000 221.3646 214000 222.8 12000 223.0083 46000 224.9 54000 225.1464 80000 228.9 4000 232.1 8000 232.7 8000 233.0167 16000 233.2 16000 233.5 8000 238.0667 12000 239.0558 634000 246.8 6000 249.1 8000 250.04 26000 250.3 8000 251.2125 752000 252.7 4000 257.2077 90000 258.14 58000 259.1355 222000 264.8 8000 265.1 16000 265.3 8000 266.4 10000 267.1519 350000 269.2 78000 273.4 4000 274.75 12000 275.175 10000 275.4 4000 275.9364 82000 276.2 82000 277.1583 614000 285.1075 224000 288.5 4000 292.95 62000 293.3542 42000 293.6 12000 293.9 18000 294.1 38000 294.525 62000 295.1966 1808000 297 8000 298 4000 302.0375 16000 302.6 62000 303.2125 504000 311 4000 313.1715 1998000 316.9 8000 319.3 4000 319.9 8000 321.1771 412000 329.1 6000 339.1946 236000 356.5 6000 357.2348 1582000 END IONS BEGIN IONS SPECTRUMID=861 NAME=9,10-diHOME-(d4) (LMFA02000235) SMILES=OC(=O)CCCCCCCC([2H])(O)C([2H])(O)C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C18H30D4O4 INCHI=InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/i7D,10D,16D,17D ADDUCT=[M-H]- PEPMASS=317.2635 COLLISION_ENERGY=-15 - -25 RTINSECONDS=15.57 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=42 142.5 9090.9091 143.0583 17273 158.9 6363.6364 171.95 12727 172.9 2727.2727 173.4 2727.2727 190.8 2727.2727 200.8 3636.3636 201.3 3636.3636 202.0235 25455 203.0813 668180 203.7 6363.6364 204 6363.6364 204.2167 4545.4545 204.4 4545.4545 218.9 2727.2727 220.975 2727.2727 228.8 6363.6364 229.1 5454.5455 237.3 3636.3636 240.7333 3636.3636 241.3 4545.4545 247.125 2727.2727 248.9 10000 249.1 4545.4545 253.0375 4545.4545 256.6 3636.3636 257.05 58182 266.8723 69091 268.8586 81818 272.975 2727.2727 276.9385 125450 279.95 27273 280.3375 20000 281.2169 160910 288.925 18182 289.3 2727.2727 296.9398 224550 298.4 2727.2727 299.2236 230000 314.3 3636.3636 317.1111 1596400 END IONS BEGIN IONS SPECTRUMID=862 NAME=LTB4-d4 (LMFA03020030) SMILES=C(/[2H])(=C(/[2H])\CCCCC)\C[C@@H](O)/C=C/C=C/C(/[2H])=C(/[2H])\[C@@H](O)CCCC(O)=O FORMULA=C20H28D4O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1/i6D,9D,11D,15D ADDUCT=[M-H]- PEPMASS=339.2479 COLLISION_ENERGY=-15 - -25 RTINSECONDS=14.42 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=109 58.7 5454.5455 59 5454.5455 70.7 9090.9091 71.1 7272.7273 113.2 2727.2727 124.8375 14545 125.4 5454.5455 128.675 4545.4545 129 3636.3636 129.6 9090.9091 130.0333 19091 152.8 10000 153 38182 153.375 8181.8182 153.8 4545.4545 154.2 11818 155.2 6363.6364 156.6 3636.3636 157.15 5454.5455 161.9 2727.2727 163.4 2727.2727 164.975 4545.4545 165.2 7272.7273 165.7 2727.2727 167.8 4545.4545 168.1 7272.7273 168.9 10909 169.2 17273 178.8571 22727 180.4 2727.2727 180.9 10909 181.3833 8181.8182 182.1 20000 182.4 3636.3636 182.9 10000 183.3 7272.7273 185 2727.2727 195.75 12727 195.9625 17273 196.2389 14545 197.0673 1181800 203 2727.2727 205.2 3636.3636 205.8 15455 205.97 15455 206.3944 22727 207.025 13636 207.4 5454.5455 232.4 3636.3636 234.7 8181.8182 236.925 2727.2727 241.2 4545.4545 247.9 6363.6364 249 14545 249.3 3636.3636 251.1 8181.8182 252.5 2727.2727 253.05 7272.7273 254.6 2727.2727 254.9 3636.3636 255.1 2727.2727 256.4667 4545.4545 257.05 6363.6364 258.2333 12727 258.5 3636.3636 258.7 8181.8182 259.0769 13636 260.5 2727.2727 260.8 4545.4545 261.1667 4545.4545 265.1 11818 267.2 2727.2727 268.6 5454.5455 269.1286 3636.3636 270.7667 9090.9091 271.1 5454.5455 272.7333 10000 274.65 6363.6364 274.95 3636.3636 276 10909 276.3125 6363.6364 276.7 5454.5455 277 15455 277.3857 71818 278.6391 102730 279 60000 279.9 2727.2727 282.6 2727.2727 288.6833 10909 288.9 2727.2727 289.1 3636.3636 291 97273 294.775 9090.9091 295 6363.6364 297.0286 3636.3636 298.9097 111820 302.2 3636.3636 302.375 6363.6364 302.6 3636.3636 303 4545.4545 303.3 2727.2727 306.8 3636.3636 310.6 3636.3636 311 12727 318.9198 279090 320.1057 65455 321.252 192730 323.8 2727.2727 339.0961 1632700 END IONS BEGIN IONS SPECTRUMID=863 NAME=PGB2-d4 (LMFA03010251) SMILES=C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H26D4O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=337.2322 COLLISION_ENERGY=-15 - -25 RTINSECONDS=12.49 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=97 112.6 1818.1818 112.8 1818.1818 113 1818.1818 122.9 1818.1818 166.8 10909 167.075 2727.2727 167.4 3636.3636 172.7 3636.3636 179.084 182730 181.2 1818.1818 187.1 6363.6364 187.4 3636.3636 188.8167 11818 189.1 17273 192.8 2727.2727 193.4 3636.3636 194.8 2727.2727 195.4 3636.3636 198.7 4545.4545 198.9867 14545 201.0083 10909 203.5 2727.2727 203.9 10909 204.1 3636.3636 205.8 7272.7273 206 24545 206.3364 48182 209.675 3636.3636 210.4 3636.3636 211.1222 182730 212.7 9090.9091 212.875 14545 213.1875 32727 215.3 1818.1818 218.6 2727.2727 220.9 30000 221.1 10000 221.4 4545.4545 222.89 38182 223.3125 27273 224.8 3636.3636 225 3636.3636 228.5 2727.2727 228.9 5454.5455 230.9 1818.1818 231.3 8181.8182 233.25 1818.1818 236.15 14545 236.6 1818.1818 237 5454.5455 237.2667 11818 239.0504 333640 243.1 3636.3636 244.975 2727.2727 248.6 3636.3636 249.2 8181.8182 250.9 3636.3636 252.8 4545.4545 253.3 3636.3636 254.5 2727.2727 254.9 12727 255.1545 14545 255.4 6363.6364 256.8333 8181.8182 262.7 6363.6364 265.1 1818.1818 266.775 3636.3636 267.1 5454.5455 267.3 3636.3636 268.675 4545.4545 268.9833 12727 269.2 7272.7273 270.7 4545.4545 273.2 6363.6364 273.9 1818.1818 275.1561 65455 275.5286 9090.9091 277.06 58182 279 4545.4545 280.8 3636.3636 288.8389 21818 289.25 2727.2727 292.7 6363.6364 293.16 14545 293.4 2727.2727 294.9667 16364 296.9455 103640 298.7 1818.1818 300.3 6363.6364 301 5454.5455 301.3 3636.3636 301.6 4545.4545 308.6 5454.5455 309.04 20000 316.9706 174550 319.1566 379090 337.1165 1086400 END IONS BEGIN IONS SPECTRUMID=864 NAME=PGF2alpha-d4 (LMFA03010006) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H30D4O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=357.2585 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.04 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=85 112.9 84000 113.3 8000 159 6000 169.1 24000 169.4 10000 175.104 136000 176 6000 176.2 14000 177.1857 50000 184.925 14000 185.4 6000 185.9 6000 192.9167 16000 193.2 10000 193.9917 50000 194.3 6000 194.8367 68000 195.31 82000 197.1632 282000 201.4 6000 204.9 10000 211.9 22000 212.1 20000 213.132 524000 220.12 52000 221.0885 442000 222.7 16000 222.9 36000 223.2 30000 225.06 264000 229.5 10000 231.8625 18000 232.5 14000 232.9333 24000 233.2 12000 237.3 8000 237.9 24000 238.1 10000 239.1812 650000 247 6000 248.6 10000 249.3 8000 250.2083 96000 251.1551 752000 254.9 10000 256.7 22000 257.14 74000 257.8 28000 258.0833 10000 258.375 14000 259.1934 228000 264.9 12000 265.4 10000 267.1629 366000 268.1 10000 268.8 24000 269 20000 269.2 18000 269.55 12000 274.7 6000 275.4 10000 275.8 24000 276.3333 72000 277.1704 598000 283.025 6000 283.4 8000 284.8 20000 285.2115 218000 293.0929 64000 293.4 12000 293.7 16000 294.252 116000 295.1952 1902000 301.7 8000 302.11 40000 302.475 68000 303.1906 378000 312.2615 242000 313.2154 3332000 320 6000 320.5 12000 321.1686 330000 337.9 8000 339.3214 222000 357.2204 646000 END IONS BEGIN IONS SPECTRUMID=865 NAME=Lipoxin A4-d5 (LMFA03040013) SMILES=C(/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O)=C/C=C/[C@@H](O)CCCC([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H27D5O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=356.2491 COLLISION_ENERGY=-15 - -25 RTINSECONDS=10.59 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=73 58.9 1538.4615 99.125 6153.8462 104.35 5384.6154 114.7 157690 115.0552 353850 134.6333 11538 135.1545 36923 142.7 3846.1538 143.2 14615 143.5 3076.9231 143.8882 14615 144.3133 27692 145 2307.6923 147.1 1538.4615 156.7 3846.1538 163.4 2307.6923 166.1 1538.4615 166.3 2307.6923 168.3 5384.6154 170.4 3846.1538 180.4 1538.4615 183.2 4615.3846 188.9333 48462 189.255 17692 192.7 2307.6923 193.1 3076.9231 203.9 3076.9231 204.1 3846.1538 206.8 13077 207 3846.1538 207.3833 5384.6154 211 2307.6923 214.9 3076.9231 218.6 1538.4615 219.15 2307.6923 221.9387 123080 222.1 123080 222.3346 159230 232.9 6923.0769 233.25 9230.7692 240.2 143850 241.8 1538.4615 250.8 5384.6154 251.025 4615.3846 251.35 1538.4615 255.9 2307.6923 265.9 3076.9231 273.5 1538.4615 275.975 23846 276.3437 29231 284.125 3076.9231 294.0783 53846 295.8 10000 296.2 1538.4615 296.5 3846.1538 308.1 2307.6923 311.4 1538.4615 311.8 11538 312.0556 14615 312.4 4615.3846 314 1538.4615 314.95 1538.4615 315.925 3846.1538 319.9 4615.3846 320.3 2307.6923 320.7 1538.4615 328.2 1538.4615 335.7 4615.3846 336.1667 5384.6154 338.1 4615.3846 338.3 2307.6923 355.6 8461.5385 355.8692 47692 END IONS BEGIN IONS SPECTRUMID=871 NAME=5S-HETE-d8 (LMFA03060005) SMILES=C(O)(=O)CCC[C@]([2H])(O)/C(/[2H])=C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1/i6D,7D,9D,10D,12D,13D,16D,19D ADDUCT=[M-H]- PEPMASS=327.2781 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.18 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=79 59.3 1666.6667 114.8 5000 115.2 1666.6667 116.0409 382500 116.9 3333.3333 117.1 5000 129.9 2500 130.9 1666.6667 154.1 1666.6667 156.5 1666.6667 156.7 2500 162.8 1666.6667 182 3333.3333 183 3333.3333 183.2 3333.3333 190.8 1666.6667 197.8 1666.6667 203.4 1666.6667 208 1666.6667 208.4 4166.6667 209.1643 34167 210.0182 47500 210.3636 15833 210.8 1666.6667 211.2 4166.6667 213.3 2500 218.7 1666.6667 228.8 3333.3333 235.4 1666.6667 237 3333.3333 238.625 4166.6667 239.1 5000 240.5 3333.3333 240.77 7500 241.3 11667 243.9 1666.6667 244.9 2500 246.82 18333 247.06 5000 247.3 5833.3333 250.7 2500 254.2 2500 255.2 3333.3333 255.8 1666.6667 256.8 4166.6667 258.6 4166.6667 259 4166.6667 260.9 5833.3333 263.0333 3333.3333 263.4 5833.3333 263.8 3333.3333 264.12 70000 265.3385 70833 266.6 6666.6667 266.951 50000 271.8 3333.3333 275 1666.6667 276.5 2500 276.7 4166.6667 276.925 5000 277.1 4166.6667 278.9365 74167 283 3333.3333 283.2 6666.6667 283.5 5000 286.6462 29167 286.9577 69167 287.3 12500 293 2500 299 5833.3333 299.2 5833.3333 306.9094 278330 307.8375 10000 308.2174 30833 308.8 5000 309 11667 309.3652 22500 323.3 1666.6667 327.0395 705830 END IONS BEGIN IONS SPECTRUMID=866 NAME=Resolvin D1-d5 (LMFA04030017) SMILES=C(CC/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\C([2H])([2H])C([2H])([2H])[2H])(=O)O FORMULA=C22H27D5O5 INCHI=InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=380.2491 COLLISION_ENERGY=-15 - -25 RTINSECONDS=10.7 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=50 101.7 1250 112.7 1875 113.2 1875 121 1250 122.8 1875 125.3 1250 134.7 5625 135.075 20000 140.9811 260000 142 1875 159.1 1250 162.7417 13750 163 3750 163.2364 5000 170.7 1250 170.9 1250 178.7 1250 185.3 1875 194.1167 5625 205.7 1250 206 1875 214.975 2500 215.3 1875 219.7 22500 220.1788 93750 234.3 1250 238.1927 86875 259.2 1875 278.7 1875 285.4 3750 285.8 1250 292.1 1875 292.3 1250 298.1 3125 319.75 20625 320.6 1250 320.8 1875 321.3 1875 335.8 1875 337.4 5000 337.6 1875 337.8 3125 338 3125 339.5 1250 339.7 1250 340.1 3750 359.85 8125 360.35 1250 379.855 17500 380.155 40000 END IONS BEGIN IONS SPECTRUMID=867 NAME=Resolvin D2-d5 (LMFA04030020) SMILES=C(CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\C([2H])([2H])C([2H])([2H])[2H])(=O)O FORMULA=C22H28D5O5 INCHI=InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=380.2491 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.93 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=163 59.1 1250 69.15 1250 82.9 1250 93.1 1250 97.3 1875 107.75 2500 108.2 1250 109 1250 112.775 15000 113.1 11875 113.3 19375 118.6 1250 118.9 5625 119.3 1875 121.3 1250 131.7 4375 132.2 1250 133.1 1250 133.4 1250 134.6 2500 134.97 10000 135.3 1250 136.2 1250 136.9 1250 138.6 1250 141.0378 191880 145.1 1250 145.9643 14375 146.3778 7500 149 2500 158.6 4375 159.1 4375 159.3 1875 160.7 2500 161 3125 161.3 8750 163.05 3750 163.3 1875 164.9 1250 168.4 1250 170.1 1250 170.9 4375 171.3 1250 171.8 7500 172.5 1875 173 1875 175.0867 89375 176.8 1875 178.7 2500 178.9 3125 179.15 3750 180.8333 4375 181.3 3125 182.2 1875 183.1333 7500 185.4 3750 186.6 2500 187.0125 5625 189.1389 15625 190.95 1250 194.7 1250 195.3 1250 196.7 3750 197.1 7500 201.5 1250 201.9 3125 202.4 1250 202.9579 23125 203.3727 15000 204 1250 204.2 1875 204.9 3125 205.3 1875 206 3750 206.2 3750 207.0353 31875 215.122 106250 216 1875 217.2 2500 218.3 1875 219.175 1875 220.0316 28125 221.8667 5000 222.325 2500 224.1 1875 226.3 1250 229 1250 230.9333 2500 232.75 7500 233.0571 16875 234.8 2500 235.2 1250 236.2 1250 237.8333 18125 238.3708 27500 240.7 1875 241.2333 7500 243.15 3125 246.2 1250 247.0769 36250 247.4 7500 248.8 3750 249.15 7500 249.5 2500 249.9 1250 250.1 1250 259.0327 144380 260.3 1250 261 2500 261.5 1250 263.4 1250 263.8 1250 264.1 3125 264.4 2500 267.2 5625 267.5 1250 270 4375 275.7 1250 277.0887 136250 279.5 1875 282.125 1875 282.3875 10000 287.4 1875 288.2 9375 288.6 1875 289.8 1250 293.9 1250 297.8 3125 299.4 1875 299.8 6250 300.2143 43125 305.9 1875 306.2 5000 307.9 1250 308.4 1250 312.05 1250 316 1875 318.1909 25625 319.3 2500 319.9 18750 320.4 4375 320.9 1250 321.1 3125 324.1 2500 332.1 1875 334.4 1875 335.9 1875 336.225 1875 337.6833 3750 338.3 2500 339.9 2500 343.8167 5000 344.1333 3125 344.5 6250 348.1 1875 352.2 1875 355.8 1250 360 9375 360.1625 12500 362.1 8125 362.3 3750 379.6 11250 380.0647 82500 END IONS BEGIN IONS SPECTRUMID=868 NAME=20-HETE-d6 (LMFA03060082) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])CCO FORMULA=C20H26D6O3 INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-/i11D2,13D2,15D2 ADDUCT=[M-H]- PEPMASS=325.2655 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.8 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=88 59 12083 59.2 3750 67.0818 4166.6667 70.7 4166.6667 81.1125 6250 92.6 3750 92.9 5000 94.9875 4166.6667 107.0714 20417 109.4 3750 121.0875 28750 128.87 8333.3333 135.0014 45000 136.9 6666.6667 137.325 3750 140.7 2916.6667 141.1 6666.6667 143.1 3333.3333 148.9826 19167 149.2588 37917 149.9636 6666.6667 152.2 2916.6667 152.8 4583.3333 155.0211 7500 155.2 7500 159.1059 23333 160.7 4166.6667 161.1 3750 162.937 32917 163.3429 3333.3333 163.7 3333.3333 165.0125 4583.3333 167 4583.3333 168.2 11667 168.9429 8750 171.12 3750 172.9912 21667 176.9455 32500 181.4 3333.3333 182.9462 56667 187.0933 10417 191.0769 14583 192.2 4583.3333 194.8 2916.6667 195.1 5416.6667 196.7214 7500 196.9667 25000 197.3944 14167 208.3 4166.6667 208.7938 21667 220.8312 10000 222.1 3333.3333 222.9 6250 223.3 7083.3333 224.7 6666.6667 225.19 20833 227.2167 12083 229.0091 17083 231.1 5000 234.8 4583.3333 236.9562 9583.3333 238.5 3750 238.7846 3750 239.2417 22083 241.3 13750 243.4 4166.6667 244.87 18750 251.2886 115830 253.2 20833 254.87 2916.6667 256.9028 51667 261.9143 9583.3333 262.3409 13333 263.035 6250 263.3727 30417 264.9426 142080 268.7 7916.6667 276.9606 118330 279.2331 125000 281.2222 147500 284.8799 162920 288.8 2916.6667 295.1828 135000 297.0138 38750 304.9755 180420 306.1171 53333 307.1412 110000 325.1142 1970000 END IONS BEGIN IONS SPECTRUMID=881 NAME=LTB4 (LMFA03020001) SMILES=C(=C/CCCCC)/C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=14.48 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=58 71.1 7857.1429 109.3 3571.4286 112.8833 5000 122.74 7857.1429 129.04 56429 134.8 4285.7143 141.1 5714.2857 150.9556 35000 152.8143 14286 153.1 7142.8571 163.3167 3571.4286 166.8636 37857 167.3 47857 176.6917 11429 176.9792 17857 177.2 10000 178.7 3571.4286 179.1417 9285.7143 180.6 5714.2857 181.0882 34286 195.0558 1192100 200.8 4285.7143 202.92 45714 204.8 3571.4286 205.2625 7857.1429 216.7 7142.8571 216.8833 3571.4286 217.3 5000 231.1 3571.4286 238.8125 10714 245 7142.8571 245.2 11429 245.4 5000 247 17143 249 5714.2857 252.54 5000 252.7 18571 252.9652 25714 255.1645 37143 257.2 3571.4286 260.6375 5714.2857 266.8 25000 268.95 44286 273.1 142860 275.0515 83571 285.04 7142.8571 286.8125 6428.5714 287.1667 10714 291.0444 30714 292.772 28571 294.9861 104290 298.8 5000 299.2148 24286 307.0088 46429 314.9719 236430 317.1606 702140 320.1125 5000 335.0963 2620700 END IONS BEGIN IONS SPECTRUMID=869 NAME=12S-HETE-d8 (LMFA03060081) SMILES=C(/[2H])(\CCCC(=O)O)=C(/[2H])\C/C(/[2H])=C(/[2H])\C=C(/[2H])\[C@@]([2H])(O)C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1/i7D,8D,9D,10D,11D,13D,17D,19D ADDUCT=[M-H]- PEPMASS=327.2781 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.65 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=46 109.7 2500 110.7 2500 111.1 2500 121 2500 140.1 87500 141.97 41667 168.0806 48333 168.7 9166.6667 169.1 16667 169.3 8333.3333 182.95 14167 184.08 652500 184.8 5000 197.4 2500 210.1667 5000 211.95 10000 212.9 8333.3333 213.2167 5000 213.5 4166.6667 214.102 76667 228.7286 2500 240.8 5000 241.1875 11667 246.9571 14167 259.0857 15833 260.8222 10833 263.8 5000 264.0438 10833 264.3 4166.6667 264.5 5000 265.3696 103330 266.8389 12500 267.1445 20833 276.9 7500 277.2 3333.3333 278.9746 75833 282.9409 26667 283.4 4166.6667 286.9462 85000 299.16 12500 306.9135 213330 308.2 25000 309.184 90000 311.9 3333.3333 326.4 15000 327.0821 685000 END IONS BEGIN IONS SPECTRUMID=870 NAME=15S-HETE-d8 (LMFA03060080) SMILES=C(O)(=O)CCC/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C=C(/[2H])\[C@@]([2H])(O)CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1/i4D,5D,8D,9D,10D,11D,17D,19D ADDUCT=[M-H]- PEPMASS=327.2781 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.18 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=126 97.1 1666.6667 100.15 4166.6667 110.3 2500 113.3 1666.6667 113.7 2500 114.1 8333.3333 114.9 4166.6667 115.2 3333.3333 115.9 3333.3333 116.2 4166.6667 123.9 4166.6667 124.3333 3333.3333 125 3333.3333 125.3444 7500 125.8 2500 126 2500 126.25 2500 126.7 2500 127 3333.3333 127.4 4166.6667 127.9 3333.3333 128.5 2500 129.4 2500 130.5 1666.6667 137.2 2500 141 1666.6667 149.7 1666.6667 151.6 1666.6667 152.1 5833.3333 152.3 2500 154.1 3333.3333 155.1 4166.6667 155.3 3333.3333 155.9 3333.3333 156.4 4166.6667 156.8 1666.6667 163.1 1666.6667 164.8 1666.6667 166 2500 166.9 1666.6667 167.225 3333.3333 167.5 1666.6667 167.9 2500 169.9 2500 178.8 2500 179 4166.6667 179.5 1666.6667 180.8 2500 181.1 6666.6667 181.4375 4166.6667 182.1357 416670 184 2500 184.9 2500 186 2500 189 2500 189.4 4166.6667 197.1 1666.6667 197.3 3333.3333 198.8 2500 199 5000 199.3 4166.6667 200.075 2500 200.3 1666.6667 200.7 2500 205 1666.6667 206.9 5833.3333 207.3 2500 207.8 1666.6667 208 5833.3333 209 5833.3333 209.2 5000 209.4 2500 210.16 33333 210.5 4166.6667 210.85 10000 211.1417 15833 212.0375 7500 222.6 4166.6667 226.1526 559170 226.8 7500 227.2 9166.6667 229.1467 21667 235.8 1666.6667 238.775 3333.3333 239.1 3333.3333 240.6611 39167 241.5 1666.6667 243 2500 247.07 21667 250.5 2500 252.3 1666.6667 255.25 1666.6667 256.8 1666.6667 257.2 5833.3333 258.8682 25833 261.1 2500 261.9 3333.3333 264.2088 143330 265.2176 116670 266.7375 18333 267.2611 21667 271.7 1666.6667 271.9 1666.6667 276.65 10833 277 3333.3333 278.3 1666.6667 278.5 8333.3333 278.941 73333 283.296 65833 286.8938 74167 289 1666.6667 290.3 1666.6667 291.1 2500 291.7 1666.6667 294.8 1666.6667 298.6 4166.6667 298.8 6666.6667 299 5000 299.3 5000 306 1666.6667 306.895 201670 308.164 139170 309.1806 155830 312.05 1666.6667 324.4 1666.6667 327.1454 770000 END IONS BEGIN IONS SPECTRUMID=872 NAME=PGD2-d9 (LMFA03010256) SMILES=[C@H]1(/C=C/[C@@H](O)CC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H23D9O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1/i1D3,2D2,3D2,6D2 ADDUCT=[M-H]- PEPMASS=360.2742 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.82 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=43 113.1 5000 143.5 6666.6667 143.7 8333.3333 156.7 5000 158.8 6666.6667 159.0375 11667 185.6 11667 185.8812 68333 186.2 20000 187.5 6666.6667 189.0509 1580000 189.7 5000 190.4 8333.3333 200.5 6666.6667 207.1 5000 211.8 8333.3333 212.2556 33333 214.7 8333.3333 215 13333 215.2 5000 216.7 6666.6667 217.2 6666.6667 217.8333 15000 218.4 5000 226.0667 20000 226.5 5000 230.7 5000 231.1 11667 233.0587 735000 235.1 5000 277.7 6666.6667 277.9 11667 280.1779 2891700 297.9 15000 298.3833 23333 299.925 5000 300.175 16667 305.8 6666.6667 306.2 8333.3333 306.4778 18333 306.7 6666.6667 324.1014 203330 341.9 18333 END IONS BEGIN IONS SPECTRUMID=873 NAME=PGE2-d9 (LMFA03010257) SMILES=[C@H]1(/C=C/[C@@H](O)CC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H23D9O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1/i1D3,2D2,3D2,6D2 ADDUCT=[M-H]- PEPMASS=360.2742 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.35 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=37 158.6167 10000 159.1 35000 160.8 8333.3333 163 11667 173.6167 11667 175.1154 220000 185.9 15000 186.0833 8333.3333 186.4 8333.3333 189.1128 1568300 195.2 11667 206.825 33333 207.1 93333 207.3 130000 213.4 10000 215.2583 66667 215.5 18333 216.98 23333 217.3 15000 218.2 23333 218.9 41667 219.3 13333 225.3571 23333 226.2774 81667 232.7 58333 233.1073 215000 235.1061 316670 244 20000 252.05 26667 262.2 21667 262.5375 8333.3333 277.9 10000 280.2153 4533300 298.1833 43333 300.2583 26667 324.1653 423330 342.1506 251670 END IONS BEGIN IONS SPECTRUMID=874 NAME=ent-16-epi-16-F1t-PhytoP (LMFA02030009) SMILES=C(CCCCCCC[C@H]1[C@H](O)C[C@H](O)[C@H]1/C=C/[C@@H](O)CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=5.13 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=27 112.7545 10968 171.2059 17742 179.2 8387.0968 184.9579 11935 200.9 3870.9677 222.9093 24516 225.1167 48387 233.0526 37419 236.9 12258 237.4 3548.3871 242.8983 53226 244.9007 70645 246.8538 8709.6774 247.22 4193.5484 251.0912 116450 262.8 12903 263.1486 44839 263.5 5483.871 265.1282 407100 266.8471 44516 268.922 20645 273.1029 207100 283.137 1410300 289.1 3225.8065 291.1473 426450 309.1553 305480 327.1684 2142900 END IONS BEGIN IONS SPECTRUMID=875 NAME=ent-16-F1t-PhytoP (LMFA02030010) SMILES=C(CCCCCCC[C@H]1[C@H](O)C[C@H](O)[C@H]1/C=C/[C@H](O)CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m1/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=5.32 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=17 225.1289 71765 233.0556 61471 237.0966 24706 242.944 63824 244.8531 65882 247.1073 30882 251.1277 175880 263.1461 51176 265.1266 531470 266.925 42353 269.1085 43529 273.1159 208820 283.1258 1709100 291.1148 504710 307.12 12647 309.1545 358820 327.1762 2829400 END IONS BEGIN IONS SPECTRUMID=876 NAME=ent-7(RS)-7-F2t-dihomo-IsoP (LMFA03110363) SMILES=C(CCCCCC(O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCCC)(=O)O FORMULA=C22H38O5 INCHI=InChI=1S/C22H38O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=381.2646 COLLISION_ENERGY=-15 - -25 RTINSECONDS=10.31 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=9 217.0058 101880 283 21875 319.1876 144380 327.1611 392500 337.2197 511880 345.1996 429380 360.7944 41875 363.2004 1426900 381.2246 6655600 END IONS BEGIN IONS SPECTRUMID=877 NAME=ent-9-epi-9-F1t-PhytoP (LMFA02030016) SMILES=C(CCCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=5.42 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=25 112.9 8571.4286 113.1 5000 171.1255 294290 184.775 7857.1429 203 4285.7143 237 15000 237.2 14286 242.9019 60714 244.8213 53571 245.2778 10000 246.9 17857 247.12 35000 247.3 17143 247.4562 17143 262.7867 12143 263.2333 55714 265.1437 545710 266.8306 50000 273.0967 1038600 283.1202 1828600 291.1352 747140 306.675 5714.2857 309.1302 965710 327.1647 2832900 327.8 10000 END IONS BEGIN IONS SPECTRUMID=917 NAME=8(E),12(Z)-10-HODE (LMFA02000436) SMILES=C(CCCCCC/C=C/C(O)C/C=C\CCCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11-12,15,17,19H,2-7,9-10,13-14,16H2,1H3,(H,20,21)/b11-8-,15-12+ ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=-20 - -30 RTINSECONDS=20.24 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=13 136.9 28333 155.1895 133330 183.0132 835000 228.7 10000 229.05 23333 247.2 11667 255 11667 266.9 41667 267.1 25000 275.0533 30000 277.2182 106670 294.9934 543330 295.7667 26667 END IONS BEGIN IONS SPECTRUMID=878 NAME=Lipoxin A5 (LMFA03040012) SMILES=C(CCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,8-3-,13-9+,14-10+/t17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=349.2020 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.25 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=87 58.9857 50714 59.2667 8571.4286 68.9833 14286 83 4285.7143 96.8125 13571 97.1 20000 97.3 5000 99.1 31429 112.7706 23571 113.2 5714.2857 115.0009 2563600 117.24 7142.8571 121.0125 38571 129 4285.7143 133.2 6428.5714 135.0522 291430 136.7 11429 137.2 5714.2857 142.9041 185000 143.9676 81429 144.5 6428.5714 144.9286 12857 145.3 7142.8571 147.1 4285.7143 156.825 5000 158.7 18571 158.9 6428.5714 160.8833 6428.5714 163.0452 149290 163.9562 49286 168.8909 24286 169.3 7857.1429 171.2 7142.8571 175.09 38571 179.2 4285.7143 181.1389 7857.1429 182.7 4285.7143 182.9643 10000 185.1 11429 186.93 19286 187.3 4285.7143 188.9449 150710 192.8 18571 193 10714 193.3 11429 194.8 6428.5714 196.96 7857.1429 200.9167 18571 203.1714 16429 205.08 14286 207.0379 70000 212.7 4285.7143 213.0625 20000 215.1296 688570 217.0532 90714 218.9435 80000 220.775 20000 224.8059 29286 225.1318 15000 233.0782 977140 234.7 5000 235 7857.1429 241.2 8571.4286 244.6 17143 244.925 40000 246.8 5714.2857 248.9909 24286 251.1296 80714 260.6 11429 262.0176 126430 264.9958 50000 267.0067 90714 268.7939 27143 269.2207 84286 270.7 6428.5714 285.0667 20000 286.75 18571 287.2213 76429 288.685 22143 288.9 6428.5714 289.2154 10000 305.1344 92857 308.9071 28571 313.0219 84286 328.9077 55714 331.0231 39286 349.0438 367140 END IONS BEGIN IONS SPECTRUMID=879 NAME=Lipoxin B4 (LMFA03040002) SMILES=C(/C=C/[C@@H](O)CCCC(O)=O)=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.66 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=153 58.9396 40952 68.8353 14762 69.4 4285.7143 70.9563 29048 95.05 6666.6667 99.1 2380.9524 107.0105 9047.619 108.75 8095.2381 109.25 3809.5238 112.9818 46667 114.9767 195710 116.9 4761.9048 117.1125 8095.2381 119.2 6190.4762 122.6 2380.9524 123.1 3333.3333 126.7333 1904.7619 127.0625 2857.1429 129.0403 153330 132.9 8571.4286 133.1625 2380.9524 134.6 4761.9048 135.0409 15238 137 3333.3333 138.875 7142.8571 139.2 3809.5238 140.6 3333.3333 140.9143 7619.0476 141.4 1904.7619 143.075 23333 144.7625 4285.7143 145.3 2380.9524 146.7333 3333.3333 147.1 2380.9524 147.3 2380.9524 148.7 8571.4286 149 1904.7619 149.3 1904.7619 153.0458 19048 154.9762 164290 157 2380.9524 157.2 2380.9524 158.9667 14286 160.9913 27619 163.0615 232380 165.1 91429 167.008 34286 168.94 22857 171.1 7142.8571 171.3 1904.7619 172.87 5238.0952 174.6417 8095.2381 175.0647 18095 176.9691 72381 178.82 7619.0476 179.1875 9523.8095 179.4 2857.1429 181.0111 240480 183 2380.9524 185.3 1904.7619 186.9419 27143 189.1056 204290 191.078 72857 192.9244 37619 194.8 3809.5238 195.0167 4761.9048 196.79 5714.2857 197.1833 2380.9524 198.72 9047.619 199.0556 14762 200.5 2857.1429 201.0795 74762 202.8767 36667 203.5 2380.9524 204.9 12857 205.1 6190.4762 207.0904 273810 208.8915 515710 210.6667 3809.5238 215.0094 65238 217.0065 64762 218.5375 17143 218.7 17143 218.9231 24762 219.2636 54286 221.0827 1170500 222.9412 33810 224.5 2380.9524 224.8118 7142.8571 225.2375 2380.9524 226.8968 190950 228.8167 6666.6667 229.0667 1904.7619 231.0017 45238 233.0596 869050 235.1 15238 236.8214 13333 237.26 9047.619 239 2380.9524 239.2 1904.7619 240.7 3809.5238 242.8 12857 243 4761.9048 243.22 3809.5238 243.4 3809.5238 244.6 2857.1429 244.9167 7142.8571 246.9348 222860 248.5 4285.7143 248.95 33810 251.0657 511900 253.0735 45714 255.08 11429 258.9636 8095.2381 261.2632 20952 262.7 1904.7619 262.9 5714.2857 263.1 4761.9048 264.75 11905 265.0667 1904.7619 265.3 12857 266.9932 133330 268.9623 258100 270.5 9047.619 271.0931 287620 272.9 15238 273.2 5238.0952 278.7 3333.3333 279.1 11905 282.87 15714 283.3 2857.1429 285 1904.7619 285.2 2380.9524 286.5 4761.9048 286.9846 56667 289.05 40000 290.9114 144290 293.3 2380.9524 297.0026 27619 297.5 1904.7619 299.3 1904.7619 302.88 6190.4762 303.2333 1904.7619 306.6 5714.2857 306.9238 30952 308.7 11429 310.9419 77619 312.7 3809.5238 315.1352 711900 323.0833 2857.1429 330.9393 84286 333.1224 302380 351.1142 1379500 END IONS BEGIN IONS SPECTRUMID=880 NAME=Leukotriene B3 (LMFA03020087) SMILES=C(CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)CCCCCCCC)(=O)O FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-6,9,12-13,16-17H2,1H3,(H,23,24)/b8-7+,14-10+,15-11-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=16.7 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=24 58.9091 29615 122.9333 14615 151.159 44615 177.1071 22692 181.0286 37308 195.0549 1267300 205.1364 39231 247.0755 43077 255.1966 1434200 256.8461 8846.1538 257.1945 22308 257.4 5384.6154 265.0833 13462 268.895 29615 275.1856 98846 276.9582 83077 288.8963 46154 293.1419 43077 296.929 184620 301.2792 39231 309.02 26538 316.9725 333850 319.1933 1533800 337.1543 3888500 END IONS BEGIN IONS SPECTRUMID=882 NAME=LTB5 (LMFA03020010) SMILES=C(/C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O)=C/C/C=C\CC FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=-15 - -25 RTINSECONDS=12.51 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=83 58.8667 40000 59.3 13333 71.0583 91667 108.9529 53333 112.7 7500 113.0767 31667 114.6625 9166.6667 115.0786 11667 122.71 15833 123.1455 25833 129.1184 305830 134.6786 12500 135 20000 137.1 5000 141 40000 147.0379 70000 148.9 6666.6667 151.061 130830 152.9946 111670 154.74 77500 155 43333 155.1793 42500 158.856 130830 161.003 229170 162.8583 10833 166.9868 135830 168.225 11667 173.04 38333 177.0421 100000 179.0569 128330 181.0367 154170 183 5000 190.9 19167 191.1 19167 195.0538 3063300 196.86 10833 201.0427 245000 203.1818 12500 205.0442 257500 206.1 12500 207.1333 25833 208.5 13333 209.1 10833 216.88 17500 217.1 17500 217.4 6666.6667 219.8 10000 220.325 10833 222.9 21667 228.8804 75833 230.8853 45833 232.9375 20833 235 5000 242.9619 56667 244.6 12500 244.8357 9166.6667 245.2 5833.3333 246.8 5000 247.2 5000 248.7 57500 249.0361 142500 251.0061 53333 253.1078 107500 254.8 25000 255.075 8333.3333 260.9 9166.6667 261.1 7500 264.9687 31667 266.7733 20000 268.5 29167 269.2643 42500 271.1873 232500 272.8852 263330 284.7 9166.6667 289 35833 289.4 5833.3333 292.8 135000 293.1087 37500 296.9968 55833 305.2 5000 312.9468 140830 315.0953 597500 333.1021 1479200 END IONS BEGIN IONS SPECTRUMID=883 NAME=Lipoxin A4 (LMFA03040001) SMILES=C(/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O)=C/C=C/[C@@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=10.64 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=85 58.9 4444.4444 59.1 3333.3333 59.4 2222.2222 81.3 7777.7778 95.2 2222.2222 98.8833 10000 99.1 6666.6667 99.4 2222.2222 113.2 2222.2222 114.8169 176670 115.1336 534440 117.1 6666.6667 134.71 10000 135.1211 53333 135.3917 65556 142.8 18889 143.02 27778 144.025 18889 145 4444.4444 161.3 3333.3333 162.9 4444.4444 164.9 8888.8889 165.2 3333.3333 166.9 4444.4444 168.8 3333.3333 169.2222 11111 171 3333.3333 174.7 5555.5556 175.2 5555.5556 176.7 10000 177.0286 3333.3333 189.0556 57778 192.6 6666.6667 192.86 18889 199.4 2222.2222 204.7 4444.4444 206.9 15556 207.2143 27778 208.9 6666.6667 217.125 176670 218.7 3333.3333 219.3 10000 227.2 4444.4444 232.6 6666.6667 233.0125 27778 233.3 3333.3333 235.0919 238890 243.2 3333.3333 245.1 2222.2222 246.8 2222.2222 248.5 2222.2222 250.74 13333 251 10000 251.2 13333 253 3333.3333 264.7 2222.2222 266.9 4444.4444 268.5 2222.2222 268.8833 10000 269.2 4444.4444 270.5 3333.3333 271.1673 87778 279 4444.4444 279.3 3333.3333 283.1 5555.5556 286.7 2222.2222 289.1814 130000 290.6 10000 290.9812 45556 291.8 3333.3333 293.2 6666.6667 302.6 2222.2222 307.135 98889 308.6333 17778 308.9778 5555.5556 310.725 17778 311.0167 28889 314.8 13333 315.1667 26667 322.8 2222.2222 323.25 4444.4444 330.895 100000 332.9 13333 333.179 10000 351.0808 680000 END IONS BEGIN IONS SPECTRUMID=918 NAME=11(12)-EpETE (LMFA03000002) SMILES=C(CCC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h3-4,6,8-10,12-13,18-19H,2,5,7,11,14-17H2,1H3,(H,21,22)/b4-3-,8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.69 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=99 56.8 2800 57.1 4000 58.9 14800 66.8 3200 67 2400 68.7 5200 70.7 2400 71 4000 71.3 2400 81 6400 81.3 5200 83.1 2400 92.9 3600 93.3 4400 95.3 10000 96.7 2400 107 12400 109.1 23200 119.3 2400 121.2 18800 123 3200 133 6800 135 29600 136.6 8400 141.2 22800 143 3200 145 6400 146.7 2400 147 3600 147.3 3200 149.2 28000 149.9 7600 150.4 9200 151.1 8000 152.6 4400 152.9 6000 153.1 6400 158.7 4000 160.6 2800 161.2 5600 163.1 24800 165.1 6400 167.1 201600 172.8 2800 175.2 4400 175.9 3600 176.3 2800 176.8 6800 177 7600 179.1 100400 179.8 8400 180.2 4800 181.1 4000 184.8 2400 188.6 2400 188.8 4000 189.2 4400 190.9 13200 193.3 3200 195.1 30000 201.4 12400 204.9 2400 207.3 19200 208.1 32400 209.2 4800 210.8 2400 211.2 2800 213.1 4400 214.7 4000 217.1 3600 218.7 3600 221.1 4800 221.4 2400 223.1 3600 227 3200 227.5 2400 228.9 3200 232.7 4800 232.9 3600 234.9 54800 248.9 3200 249.1 4400 253 2800 255.1 46800 257 11200 259.2 2400 266.7 2800 267 2800 269 3200 272.7 6000 273.2 16800 276.9 8400 277.2 10400 281.3 3600 289.1 2800 289.3 5200 297 10800 299.4 19200 317.2 48800 END IONS BEGIN IONS SPECTRUMID=884 NAME=Protectin DX (LMFA04040003) SMILES=C(CC/C=C\C/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+/t20-,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=14.16 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=97 58.9605 38000 68.9 4000 92.7 18000 93.1273 34000 97.0625 12667 107.1 4666.6667 108.1143 24000 110 20667 111.1462 30667 113.0091 74667 123.0083 546000 134.75 7333.3333 135 5333.3333 135.9834 310670 136.7034 44000 137.1 40667 137.2789 67333 146.9 4666.6667 147.3 4000 150.7 9333.3333 151.0727 26000 153.0364 2830700 161.1216 58000 162.9958 32000 163.4 5333.3333 168.8 5333.3333 175.02 8666.6667 177.1259 65333 178.72 6666.6667 179.1375 23333 181.0775 254000 183.3 4000 186.2 7333.3333 187 4000 187.225 4666.6667 188.1 90667 189.0077 26000 194.9207 167330 197.06 10000 199.2162 36667 200.9169 72000 202.84 9333.3333 203.2 11333 205.0962 60000 206.0684 321330 217.037 304000 219 51333 220.7 6666.6667 221.1167 22000 223.1186 70667 226.84 11333 227.17 40667 228 10667 228.8647 22667 230.7 8666.6667 233 33333 234.7 8000 235.2 10667 241.175 8666.6667 243.0316 84667 244.8846 106000 245.2 43333 245.355 43333 246.1 14000 247.1368 92667 251.2 12000 252.9667 17333 254.953 278670 259.1 8666.6667 259.28 14000 261.0739 268670 264.7 4666.6667 268.8 14667 270.8286 31333 271.075 39333 271.3 8666.6667 272.1655 302670 274.8992 146000 276.9694 86000 278.9872 84000 288.8333 13333 289.1 5333.3333 290.0417 64667 290.7474 15333 292.6 7333.3333 294.9217 30000 297.1846 238670 298.988 175330 311.0143 17333 315.1367 102000 318.9316 170670 322.7 6000 322.9 18667 323.1773 32000 338.9548 169330 341.1378 194000 359.0761 1022000 END IONS BEGIN IONS SPECTRUMID=885 NAME=PGB1 (LMFA03010131) SMILES=C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1CCCCCCC(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-25 - -35 RTINSECONDS=12.9 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=62 57.0409 83333 58.9684 38095 82.9224 47143 84.7 7619.0476 85.0143 15238 95.0766 54762 96.9826 30000 109.2462 19048 113.0516 2512400 123.067 370000 124.9067 37143 137.0091 106190 148.8762 54762 156.9917 12381 159 18095 160.9394 51429 162.9605 63810 163.4 7619.0476 165.006 67143 166.7857 10952 171.21 49048 177.0994 813810 180.965 22857 182.7083 21429 185.0839 688100 186.9481 39048 190.9622 111900 193.1136 17619 197.1024 165240 199.14 9523.8095 202.9787 107620 203.356 173810 206.1179 77143 209.0818 2585700 210.9621 122860 214.8053 25238 217.1579 40000 219.0298 132380 221.0769 3677100 222.8 5238.0952 223.2222 10000 226.9192 42857 228.9304 40000 229.3 7619.0476 230.9131 103810 232.91 31905 234.9531 125240 244.9 9047.619 246.9024 43333 248.9864 38571 250.819 25238 252.6 27143 254.615 10476 255.0958 65238 266.8847 94286 273.2 165240 274.5 8571.4286 275.0182 86667 294.966 114290 314.948 61905 317.1348 390950 335.1254 352380 END IONS BEGIN IONS SPECTRUMID=886 NAME=PGB2 (LMFA03010018) SMILES=C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=-15 - -25 RTINSECONDS=12.54 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=18 175.024 297220 194.9732 53889 205.8963 34444 206.2339 86111 207.0315 347220 209.0374 86111 216.8 18333 219.1053 159440 235.0428 643890 271.0813 181110 272.6 23889 272.92 63889 289.1454 176670 292.7182 98333 293.0913 36111 312.8913 177780 315.1203 1260600 333.1323 7300000 END IONS BEGIN IONS SPECTRUMID=887 NAME=PGB3 (LMFA03010141) SMILES=C1(/C=C/[C@@H](O)C/C=C\CC)CCC(=O)C=1C/C=C\CCCC(=O)O FORMULA=C20H28O4 INCHI=InChI=1S/C20H28O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h3-4,6-7,12,14,17,21H,2,5,8-11,13,15H2,1H3,(H,23,24)/b6-3-,7-4-,14-12+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=331.1915 COLLISION_ENERGY=-15 - -25 RTINSECONDS=10.95 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=127 58.8 10455 95 2727.2727 108.9636 125450 110.8763 21364 112.9979 75909 122.75 7727.2727 123.1536 25000 132.8286 13636 133.255 8636.3636 135 6363.6364 135.2 4090.9091 135.4 2727.2727 136.8286 20909 137.25 20455 142.964 18636 144.7 2727.2727 146.5 3636.3636 148.6 5909.0909 148.9167 15000 149.2917 6363.6364 150.7 2727.2727 151.1833 9090.9091 152.7815 53182 154.9262 100000 156.8765 30000 157.1 8636.3636 158.6889 7727.2727 159.2 22727 160.8 14545 161.175 31364 162.7208 8636.3636 163.2314 61818 165.1 2727.2727 172.7 10455 173.0714 20000 175.047 198640 176.75 10909 177.4 3181.8182 178.9917 25000 181.0076 74091 183.0241 40909 185.0308 182730 187.0704 27727 189.1 85000 191.119 32727 192 11364 192.7 15455 192.9 7727.2727 195.0947 43636 198.7895 11818 199.175 4545.4545 200.825 12727 201.155 9545.4545 202.0092 310000 203.0929 25455 203.8827 71364 204.1 24091 204.4 11364 204.9886 100450 205.775 4090.9091 206 3181.8182 206.2 3181.8182 207.0083 273640 209.0695 429550 210.7 4090.9091 210.9733 9090.9091 214.8933 24545 215.8125 3181.8182 216.3 3181.8182 216.9533 44545 217.5 3181.8182 219.0441 62273 221.0682 549550 223.1087 654090 225.0333 11818 226.9655 123640 228.4 2727.2727 228.8 5000 229.2917 10455 229.9805 20909 230.4 2727.2727 230.9593 36364 232.3 2727.2727 233.0772 296360 235.0089 461820 236.968 27727 241.2 5000 242.7 9545.4545 243.0727 17727 243.9 6363.6364 244.1 3181.8182 245.0587 43636 246.9137 125450 248.9273 225000 250.825 78182 251.2 10000 252.7 5454.5455 256.2 3181.8182 256.86 5454.5455 259.1 4090.9091 260.9 11364 261.2118 5909.0909 262.0418 552730 263.02 16818 264.74 13636 265.0429 3636.3636 265.3 8181.8182 266.8657 72727 269.1769 250000 270.9663 224550 272.7417 5454.5455 273.9934 85455 275.9125 12273 276.4 2727.2727 282.9056 34091 287.1422 310910 287.9 3181.8182 288.31 5454.5455 289.0488 70000 290.9319 177270 295.1313 24545 299.03 4090.9091 302.945 22727 310.913 239090 313.1023 639090 329.0846 23636 331.0866 1790500 END IONS BEGIN IONS SPECTRUMID=888 NAME=PGD1 (LMFA03010049) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.9 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=17 176.8048 41176 177.1 10000 204.9937 12941 210.9197 130590 235.0725 3179400 248.8747 70588 252.6 18235 253.0596 113530 270.9567 144120 273.1562 682940 292.959 127650 299.15 42353 312.9378 41176 317.149 6315900 332.8863 70588 335.1575 151180 352.9941 227060 END IONS BEGIN IONS SPECTRUMID=889 NAME=PGD2 (LMFA03010004) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.9 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=32 113.08 41333 176.7 10667 189.0966 1594700 192.8769 14000 203.0333 12000 207.1185 68667 208.8953 536000 215.0615 46000 217 93333 226.9105 215330 230.9 19333 231.2242 20000 233.0497 3560700 242.8571 19333 246.9597 234670 249.0375 16667 250.9623 192670 266.8551 107330 267.3 8000 268.9424 271330 271.1272 4818700 286.8062 23333 287.1567 71333 289.1233 89333 290.8873 139330 297.0829 62667 307.0417 48000 310.8125 96667 315.1161 2538700 330.8818 87333 333.0956 261330 350.9326 306000 END IONS BEGIN IONS SPECTRUMID=890 NAME=PGD2-d4 (LMFA03010007) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H28D4O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=355.2490 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.88 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=50 59 3157.8947 112.5 11579 113 51053 163.1 3157.8947 180.9915 41579 190.875 40000 193.0888 686840 202.8 4736.8421 204.9125 13684 207.2 4736.8421 209.16 5789.4737 211.05 34737 212.88 28421 219.0152 25789 226.9 3157.8947 228.9 3157.8947 230.9507 101580 232.65 8947.3684 234.8273 22105 235.1 5789.4737 237.0705 2227400 238.8727 18421 239.3 3684.2105 241.2 3684.2105 244.9 3684.2105 247 3684.2105 250.9495 96316 253.3 11579 255.0333 117370 260.9 3684.2105 261.1 3684.2105 267.2 4210.5263 271.1027 75263 272.9753 81579 275.159 2286300 290.7182 11579 291 6842.1053 293.0929 22105 293.4214 6842.1053 294.9775 138950 300.9 13684 301.5 3157.8947 310.76 13684 311.12 6842.1053 314.5 14737 314.9682 30000 319.1877 1884200 334.8695 61579 337.125 165790 354.9789 240530 END IONS BEGIN IONS SPECTRUMID=891 NAME=PGD3 (LMFA03010142) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1 ADDUCT=[M-H]- PEPMASS=349.2020 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.62 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=43 58.8909 30500 112.6 11500 112.9211 15500 142.8 11000 143.1091 22500 158.925 8500 180.9 6000 189.0812 744500 200.6333 15500 201.05 9500 201.8 5000 205.1 5000 206.896 37000 212.5167 10000 212.98 18500 214.9214 36500 215.2545 9500 216.94 55000 221.0316 15500 221.2 15500 224.935 44500 226.9125 6500 228.35 8000 230.7933 16500 233.0757 1480500 235.2667 41500 241.08 12000 244.9467 61500 248.8125 12000 251.04 64000 264.9592 54000 266.95 59000 269.1225 2335500 285.2667 22500 287.141 46500 288.9971 63000 295.1 3500 295.3 3500 308.941 32000 313.0819 246000 328.9385 49500 331.1556 71500 349.0056 141000 END IONS BEGIN IONS SPECTRUMID=892 NAME=PGE1 (LMFA03010134) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.73 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=11 210.9295 118330 220.8541 46667 221.2132 115000 235.0751 2592800 249.0795 72778 270.9031 144440 273.1537 787220 292.9301 88333 317.1469 8295000 335.1472 1157200 352.973 243330 END IONS BEGIN IONS SPECTRUMID=893 NAME=PGE2 (LMFA03010003) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.44 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=31 173.9214 32222 175.0303 75000 176.8762 25556 187 7777.7778 189.0707 1014400 192.7429 25556 206.7071 12778 206.9 45000 207.1424 90000 208.8617 570000 216.922 102220 219.0375 52222 221.2 8888.8889 226.8808 173890 233.0398 575000 235.051 139440 246.9462 97778 266.8545 70556 268.8853 302780 271.1174 4360000 286.7 10000 287.1385 11667 289.1559 79444 290.892 98333 296.94 28333 308.6133 27222 311.0625 48333 315.1372 2028900 330.9639 55000 333.1304 1564400 350.9694 178330 END IONS BEGIN IONS SPECTRUMID=912 NAME=10(11)-EpDPE (LMFA04000035) SMILES=C(CC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.37 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=65 56.9 3684.2105 57.2 3684.2105 58.7 6842.1053 59.1 7368.4211 66.9 6842.1053 67.3 10526 73.2 4210.5263 92.7 5263.1579 93 5789.4737 94.7 15789 95.2 17368 107 6842.1053 109 5789.4737 118.7 7368.4211 119 6842.1053 119.2 6842.1053 121.2 112630 125.2 3684.2105 133.1 7894.7368 135.2 65789 136.8 5789.4737 145.1 3684.2105 147.3 7368.4211 149.1 66842 151.9 4210.5263 153.2 333160 158.9 3684.2105 159.3 4210.5263 161.3 27895 162.9 7894.7368 164.9 24737 174.9 4210.5263 177.3 6315.7895 181.1 22105 189.2 11053 190 46316 190.9 7368.4211 191.2 4736.8421 191.4 3684.2105 192.8 15263 193.3 11579 194.2 31053 201.3 3684.2105 203.1 4210.5263 205.1 5263.1579 207.1 5789.4737 209.2 4736.8421 227.3 13158 239.2 4736.8421 243.1 3684.2105 245.2 5789.4737 253.2 4210.5263 255.2 5263.1579 258.7 4736.8421 260.8 4210.5263 261.2 4736.8421 271.2 3684.2105 281.2 28947 283 13684 299.2 14211 303 14737 323.2 13158 324.9 4736.8421 342.5 10000 343.3 30000 END IONS BEGIN IONS SPECTRUMID=894 NAME=PGE2-d4 (LMFA03010008) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H28D4O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=355.2490 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.4 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=40 112.5 13438 113.0071 68750 161.1 3125 179.1346 35938 180.91 56250 191.0698 29375 193.1219 426880 198.7375 9062.5 199.3625 10625 207 10000 209 2812.5 210.9286 61875 212.8814 32500 223.0172 27813 230.9925 69375 235.0308 15625 237.0744 358130 239.0587 60938 243.1 3750 250.9875 73750 253.0361 25313 254.8294 20938 255.1833 3125 267.0188 7187.5 270.9207 52500 272.9448 63438 275.1736 2088100 291 7187.5 291.2733 2812.5 293.1805 43438 294.9676 126880 301.4 2812.5 310.9708 11563 312.925 10313 314.998 43438 317 3125 319.1587 1230000 334.9843 51875 337.1867 930940 355.0093 226250 END IONS BEGIN IONS SPECTRUMID=895 NAME=PGE3 (LMFA03010135) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=349.2020 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.23 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=68 109.0714 7187.5 112.8879 30938 142.5 4062.5 142.9563 10938 158.8281 29063 160.9816 20625 171.2 2500 171.7 10625 173.07 12500 175.0238 25313 175.4 2500 176.9 5000 179 4062.5 180.9391 19375 184.7 6562.5 184.9412 21875 185.2909 30625 189.1164 466250 201.0216 31875 202.1183 42188 204.0333 15625 205.1 17500 206.9133 67813 209.0522 44688 212.8714 26250 215.1815 35625 216.9205 72188 219.2333 8437.5 221.0523 101560 222.9795 64375 224.8506 52188 227 5625 230.7 11563 231.08 6250 233.0703 263440 235.1188 40938 237.1 2812.5 245.0484 62813 246.719 7187.5 247.1917 4062.5 248.8 5937.5 249.2222 6875 251.192 16875 255.1 3437.5 262.0895 130310 264.6 13125 264.7889 20625 265.1067 48750 266.9203 87500 269.1134 1730900 285.031 27813 287.0284 42500 287.5 5312.5 288.6326 15625 289.1459 66250 294.965 8125 295.2 3437.5 304.6 3125 305.0667 5625 305.4 2500 306.9333 13750 308.6 4375 308.8571 17500 313.0806 417190 329.0296 50625 331.0734 201250 348.9839 119690 349.5 4687.5 END IONS BEGIN IONS SPECTRUMID=896 NAME=PGF1alpha (LMFA03010137) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H36O5 INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=355.2490 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.12 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=9 237.0857 73333 293.1605 415560 301.0182 54444 301.32 135560 311.1578 3168900 319.1756 707780 335.04 66667 337.1768 748890 355.2052 8380000 END IONS BEGIN IONS SPECTRUMID=897 NAME=PGF2alpha (LMFA03010002) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.07 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=15 210.937 123080 217.1633 110770 235.0623 192310 247.0737 116150 254.99 60000 270.7 85385 271.0257 130770 273.1851 273080 291.0965 770770 292.85 86923 299.1725 270000 309.1475 3143800 317.1841 656150 335.1546 1086200 353.1826 12279000 END IONS BEGIN IONS SPECTRUMID=898 NAME=PGF3alpha (LMFA03010138) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=7.83 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=27 176.9818 35556 193.0571 63889 208.9218 679440 216.9111 91111 217.2 27778 219.1225 70000 226.8506 147220 234.9023 82222 235.3578 145560 244.9073 36111 245.2 93889 245.3795 113330 247.0419 68889 253.1093 106670 267.1056 13333 268.8601 303890 271.2227 184440 278.95 43333 286.9 12222 289.0895 267780 290.9415 97778 297.1208 190000 307.0983 2102800 315.1187 230000 331.0333 37222 333.1258 606110 351.1414 6160000 END IONS BEGIN IONS SPECTRUMID=899 NAME=Resolvin E1 (LMFA03140003) SMILES=C(CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\C=C\[C@H](O)CC)(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=349.2020 COLLISION_ENERGY=-15 - -25 RTINSECONDS=6.68 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=161 58.8125 10500 59.1 2000 59.3 3000 68.7 5500 69.075 3500 69.4 1500 70.6 1500 70.9071 13000 71.3 4500 88.9 1500 92.9 4500 93.12 4000 107.1632 115500 108 1500 108.9146 29500 109.4 2000 111.05 3500 112.9048 31000 114.5667 6500 114.8313 11500 115.2286 5000 118.6 2000 118.8 1500 119.025 2000 119.3 2000 121.3 2000 123.0333 2500 123.3 1500 129.0192 182000 132.85 3000 135.05 4000 137.1 2500 140.6 1500 141.1 4000 142.8333 27500 144.5 3000 145 2500 147.3 2500 148.6 1500 149.1286 13000 150.7 8000 151.2 3500 152.9239 202500 154.9571 77000 156.6 1500 158.3 3000 158.8869 56500 160.9767 317500 163.1 2500 164.6667 3000 164.9 2500 167.075 40000 168.1 2000 171.3 1500 172.92 3000 175.18 8000 176.775 6500 177 3500 177.3 21500 179.0393 268000 181.0429 82500 184.8 3000 185.175 1500 186.9167 8000 187.2563 6000 188.7 1500 189.1 2000 191 4000 191.2 3000 192.7 3000 192.9333 2000 193.8 2500 194 1500 195.039 797500 198.8 19500 199.1 19500 199.3167 24500 200.6 2500 201.1143 24500 204 1500 205.0608 597500 205.8 17000 206.215 22000 206.875 19000 207.125 6500 210.7 3000 211.3333 4000 212.8429 6500 213.2111 20500 215.2 20000 217.034 86000 217.8 1500 218.1 2000 218.8833 7500 219.16 6500 219.4 5500 220.8 10500 221 13500 221.3643 7000 222.9211 45500 224.5417 9000 225.04 21500 225.3 3500 227 1500 227.3 1500 229.0811 69500 231.2 3000 231.4 1500 232.8 5000 233.1588 17500 235 3500 236.8 1500 237.1 1500 238.8 3000 241 9000 241.35 4500 243.2 2000 244.8646 43000 246.6 2000 247 5500 247.3 2500 248.65 8500 249.3 1500 250.9111 13000 251.2 3000 252.9 2000 253.28 3000 254.75 4500 255.1727 10000 258.9933 14500 260.775 2000 264.8174 21000 265.22 32000 266.91 65500 269.0819 90500 270.5 2000 271 11000 271.2 3500 273.0672 110000 276.7 1500 277.3 2000 284.5818 7500 285.15 9000 287.1185 53500 288.4 6500 288.8344 35000 290.1 1500 291.1525 215500 295.3 6000 300.85 2000 305.1 15000 306.7 15000 307.1 4000 308.8 4500 309.0867 7000 313.1102 194000 328.6895 16000 329.1667 11500 330.4 1500 331.1104 397500 349.1178 888000 END IONS BEGIN IONS SPECTRUMID=900 NAME=Resolvin D5 (LMFA04030003) SMILES=C(CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-13,16-17,20-21,23-24H,2,4,14-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,13-9-,16-11+,17-12+/t20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=14.24 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=108 95.2 1111.1111 97 3703.7037 97.2 2592.5926 106.8 4444.4444 110.6 2222.2222 111.1 1851.8519 111.3375 1851.8519 112.7 4814.8148 113.0167 14444 118.9714 22222 121.1 1111.1111 137.425 1111.1111 138.8 1111.1111 141.0048 180000 146.6 2222.2222 147.2 1481.4815 151 1111.1111 159.325 1111.1111 160.8 1481.4815 161.3 1481.4815 161.8 1111.1111 162.8154 4444.4444 163.4 3333.3333 172.7 2222.2222 173.12 5925.9259 173.4 1111.1111 176.8 1111.1111 179.1 1481.4815 182.9667 2962.963 183.525 1111.1111 184.9 1851.8519 185.7 1851.8519 185.95 1851.8519 194.9214 11111 199.1044 220740 200.9174 25556 202.8 1111.1111 203.2 1111.1111 217.0487 143330 222.675 1481.4815 223.2 1481.4815 224.9 2592.5926 226.9706 22593 227.5 2962.963 228.8 1481.4815 229.2 1111.1111 233.1 1111.1111 234.7286 3703.7037 242.8375 5925.9259 243.2286 17407 244.8 5555.5556 245.1875 2962.963 246.1759 24815 248.7 1481.4815 250.9 1111.1111 251.125 1111.1111 252.7 7037.037 252.9 2222.2222 253.075 1111.1111 254.5 1851.8519 255.0385 6296.2963 256.5 2222.2222 258.7 9259.2593 258.9375 5185.1852 259.2333 1851.8519 261.0298 54074 262.675 1481.4815 262.9 1481.4815 264.9 3703.7037 266.975 1111.1111 268.6 1481.4815 268.9 3333.3333 271.02 14444 272.1 4074.0741 272.6454 10370 273.3 2222.2222 274.8 2222.2222 275.1 2592.5926 275.8 1481.4815 276.5 2592.5926 276.86 17778 279.139 106300 281 1481.4815 286.875 4074.0741 288.75 4074.0741 290 1851.8519 290.7692 28889 292.6 5555.5556 292.9778 8518.5185 295.0929 12593 297.1976 49259 299.04 66667 302.6667 1851.8519 308.7 2222.2222 309.1 1111.1111 309.275 2222.2222 310.6 3333.3333 311.0545 11852 315.1192 22593 316.225 1111.1111 318.9069 152960 323.425 1111.1111 323.6 1481.4815 330.7958 24074 338.9621 198890 341.0833 31852 343.9 1111.1111 358.9407 772590 END IONS BEGIN IONS SPECTRUMID=901 NAME=Resolvin E2 (LMFA03140011) SMILES=C(CCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](O)CC)(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=-15 - -25 RTINSECONDS=11.81 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=157 59.012 30000 67.2625 4230.7692 69 4230.7692 70.5 2692.3077 70.8188 7307.6923 71.1 6153.8462 71.2833 2307.6923 80.8 4615.3846 81.075 9230.7692 92.5 1538.4615 92.8857 6153.8462 93.275 2307.6923 96.9 1923.0769 106.7 7307.6923 106.9 19231 107.1 14615 108.9 1538.4615 109.2833 2692.3077 112.8902 31538 115.026 770380 116.7583 6153.8462 117.2 10385 118.98 5769.2308 121.0207 24231 121.33 5384.6154 122.6 1923.0769 122.9 1923.0769 123.2 4230.7692 128.5 1538.4615 129.0102 30000 131.1 1923.0769 132.6 9230.7692 132.9966 30385 134.8 3461.5385 135.1 3461.5385 135.3214 7692.3077 141.0833 8461.5385 142.8 3076.9231 144.6 1538.4615 144.9789 8846.1538 146.8833 9615.3846 147.1125 8076.9231 149 2307.6923 153.025 17308 154.7276 12308 155.12 3846.1538 156.6 4230.7692 156.9 7307.6923 157.3 3076.9231 158.9734 420380 161.027 47692 164.6 1538.4615 166.9643 10385 167.2 1538.4615 168.9824 14231 172.9 4615.3846 173.2 2692.3077 175.1 3461.5385 177.04 7692.3077 178.6 1538.4615 179.1 2692.3077 180.5778 7307.6923 180.8 2307.6923 181.07 10769 182.65 3461.5385 183 5769.2308 184.8333 1538.4615 185 5769.2308 185.2 4615.3846 187.0107 17692 188.8 4615.3846 189 5384.6154 189.3 7307.6923 189.6 2692.3077 190.2 2307.6923 190.7062 43846 193.1214 11154 195.2 4230.7692 196.91 13462 199.1219 203850 201.0105 167690 203.1227 17692 205.1 13077 206.8 10385 207.0875 13077 207.3 2307.6923 208.9351 62692 210.7 19231 210.9 11538 211.0909 11538 213.1159 501540 214.6167 7692.3077 215 2307.6923 215.3 3846.1538 217.1121 203460 218.5 2307.6923 219.0778 12308 220.9 4615.3846 223 1538.4615 225.0417 9230.7692 226.8182 18846 228.962 94615 230.6741 21923 230.8 21923 231.1137 47692 232.4 2307.6923 232.7893 19231 234.8167 17308 236.9 3846.1538 237.1125 2692.3077 237.4 1538.4615 238.9 1923.0769 239.2 2692.3077 240.84 6538.4615 242.908 16923 243.4 3076.9231 244.7 13462 245.0389 21538 246.99 8461.5385 249.0422 100380 250.9787 63077 253.0923 511920 254.5 1538.4615 254.9313 11538 257.1095 58077 258.6 2307.6923 259.1 3461.5385 260.9 8461.5385 261.5 3076.9231 262.8 2307.6923 263 1538.4615 263.2 1538.4615 264.9419 20769 265.3 5769.2308 266.8083 22308 269.0556 37308 269.3 3461.5385 271.1416 321150 272.885 263080 274.1 1923.0769 274.7188 7692.3077 275 29231 275.3672 68462 283.2 1538.4615 284.6 2692.3077 284.9 7692.3077 285.21 4615.3846 288.9773 40385 290.9643 29615 292.9369 138080 294.6 2307.6923 297.1644 50769 304.7 5384.6154 305.0333 1538.4615 312.9398 136920 315.1058 133080 333.0119 513080 END IONS BEGIN IONS SPECTRUMID=902 NAME=Resolvin E4 (LMFA03140013) SMILES=C(CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h3,5-11,14-15,18-19,21-22H,2,4,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,9-3-,14-10+,15-11+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=-15 - -25 RTINSECONDS=12.42 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=94 59.0029 60000 66.9655 16667 68.8875 5294.1176 70.7722 4313.7255 71.1647 8431.3725 81.0145 72941 93.0358 38431 96.7115 10196 97.1381 42353 107.0569 30588 110.941 42745 112.895 28824 115.0077 1755300 119.0717 317650 121.0178 29608 123.0352 17451 128.9885 69608 133.034 21176 135.1068 22745 137.1 11569 141.0125 23529 145.0281 27451 147.0849 127250 147.9021 14706 148.3 5882.3529 148.9833 15294 153.0016 33137 154.9833 19412 156.8071 10980 158.8267 129220 161.0681 91373 162.9345 15294 167.0367 45294 168.9812 8039.2157 170.8963 20196 173.0672 1788400 175.0291 19020 176.9902 27255 178.9775 14706 181.1294 28824 182.9 10588 183.1 5294.1176 188.5929 5882.3529 189 12941 189.3 2549.0196 190.9988 58431 192.7 4705.8824 196.9302 20196 199.124 653920 201.0871 466470 202 14118 202.2792 29216 202.9111 22549 204.7 4901.9608 205.0902 9019.6078 206.9345 20000 208.9177 55686 210.4 2941.1765 211.025 24510 215.2062 18627 217.0751 174120 219.0871 39216 221 27255 224.9156 16078 226.9714 14314 228.9546 99608 230.9812 38431 233 33725 235.0955 445490 236.95 16667 242.725 6666.6667 243.2207 18235 245.0051 63922 246.0718 223530 247.1227 6078.4314 248.9857 119220 250.9654 63922 253.126 902940 261.0074 11569 264.9283 46863 266.878 26275 268.5 7058.8235 269.017 41961 271.1699 197840 272.9288 264900 285.0109 27255 289.0161 37451 290.9053 36078 292.9743 150390 297.1151 62745 304.9083 11373 312.9466 152550 315.1164 306270 333.0342 639610 END IONS BEGIN IONS SPECTRUMID=903 NAME=Tetranor-12R-HETE (LMFA01050143) SMILES=C(=C/C=C/[C@H](O)C/C=C\CCCCC)/CCC(=O)O FORMULA=C16H26O3 INCHI=InChI=1S/C16H26O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h6-10,13,15,17H,2-5,11-12,14H2,1H3,(H,18,19)/b8-7-,9-6-,13-10+/t15-/m1/s1 ADDUCT=[M-H]- PEPMASS=265.1809 COLLISION_ENERGY=-15 - -25 RTINSECONDS=15.86 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=40 80.6 8000 96.7 9000 97.1 3000 108.9806 357000 128.575 4000 143 5000 165.1687 40000 165.4 10000 176.7 4000 176.9 3000 178.6 11000 178.8 7000 179 5000 179.2778 6000 180.825 3000 183.1 4000 195 6000 197.1 5000 198.8 9000 199 16000 203.0714 15000 204.6 4000 205.1571 30000 205.9 3000 214.9286 31000 216.9107 112000 221.0167 24000 222.4 4000 222.6333 4000 223.175 3000 224.5 5000 225.0731 28000 232.6 3000 236.8 6000 237.1583 15000 244.9315 314000 246.8 5000 247.4 4000 250.1 8000 264.9961 2060000 END IONS BEGIN IONS SPECTRUMID=904 NAME=TXB2 (LMFA03030002) SMILES=C(O)(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC FORMULA=C20H34O6 INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 ADDUCT=[M-H]- PEPMASS=369.2283 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.16 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=52 112.9149 190630 140.74 14375 151.025 15000 166.8 3750 169.012 2947500 176.9867 30000 177.4 6875 190.8 5625 191.1357 9375 192.7143 26250 193.1133 10000 195.0767 2306900 204.8 7500 210.4 8125 210.7957 20000 218.8 10625 219.04 3750 219.3 3750 226.8833 8125 232.9406 83125 236.9 7500 244.9158 42500 246.93 8125 248.76 8750 262.8 4375 265.0406 64375 267.14 3750 269.0471 25625 279.1 10000 284.7 12500 284.976 30000 286.9568 102500 289.1303 300000 296.8 3750 304.7 7500 304.9 5000 306.9042 62500 307.3091 110000 308.9297 111250 314.9714 13750 315.3 9375 325.0034 54375 326.5 16250 326.9 4375 327.19 6250 328.6 6875 328.981 15000 333.0875 38125 348.7556 26250 349.1 8750 351.3 3750 369.009 173130 END IONS BEGIN IONS SPECTRUMID=905 NAME=TXB2-d4 (LMFA03030010) SMILES=C(O)(=O)CC([2H])([2H])C([2H])([2H])/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC FORMULA=C20H30D4O6 INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=373.2534 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.14 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=15 113.3 20000 173.013 2970000 181.3 20000 199.145 2410000 226.7 20000 255.1 30000 268.675 40000 272.9 20000 279.2 20000 292.76 110000 293.1364 100000 310.9375 60000 318.9 20000 328.8 20000 373 50000 END IONS BEGIN IONS SPECTRUMID=913 NAME=10,11-DiHDPE (LMFA04000040) SMILES=C(CC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-11-14-17-20(23)21(24)18-15-12-9-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=17.82 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=61 72.9 14074 94.7 2592.5926 95.2 2222.2222 112.7 2962.963 121 8148.1481 125.3 2222.2222 135.2 3333.3333 136.7 2592.5926 137.1 2222.2222 138.9 2592.5926 139.2 2962.963 149.1 29259 153.2 200370 161.1 2962.963 164.9 3703.7037 165.1 4814.8148 165.3 2222.2222 167.2 26667 177 2962.963 177.2 2592.5926 179.2 4814.8148 181.3 9629.6296 183 25926 189.1 9259.2593 189.6 2222.2222 189.9 2222.2222 190.3 3333.3333 193.2 17778 194.2 5925.9259 197.1 2592.5926 201 2592.5926 202.9 7777.7778 206.9 20370 211.1 33333 217 25556 217.8 2592.5926 218.1 3703.7037 218.4 2592.5926 218.9 5185.1852 219.1 4814.8148 219.3 4074.0741 228.9 2592.5926 236.6 2222.2222 237 2222.2222 243.4 2592.5926 245 2592.5926 254.8 4074.0741 257.2 2592.5926 260.8 2592.5926 271 2222.2222 279 7777.7778 281.3 12593 296.9 2592.5926 299.3 5555.5556 301.1 6666.6667 317.1 2962.963 321.2 5555.5556 325.4 4814.8148 341.2 8888.8889 343.4 14815 361.4 115560 END IONS BEGIN IONS SPECTRUMID=914 NAME=10-epi-10-F4t-NeuroP (LMFA04010050) SMILES=C(CC/C=C\C/C=C\C[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18-,19+,20-,21+/m1/s1 ADDUCT=[M-H]- PEPMASS=377.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.84 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=94 59.2 1764.7059 109.9 3529.4118 110.2 2352.9412 112.8 1176.4706 113.1 1764.7059 132.9 1176.4706 137 1176.4706 143.7 1764.7059 143.9 1764.7059 153 30588 156.1 1764.7059 158.7 1764.7059 158.9 2352.9412 159.1 1764.7059 160.7 1764.7059 160.9 2352.9412 161.3 2352.9412 168.8 1764.7059 174.8 2941.1765 177.1 2352.9412 179 10588 179.4 5882.3529 180.9 1764.7059 181.2 1176.4706 188.9 1176.4706 192.8 1176.4706 193.1 1176.4706 194.8 1176.4706 197.3 1764.7059 200.9 10588 201.2 7058.8235 202.6 2352.9412 203.1 4117.6471 204.8 1764.7059 205.4 3529.4118 212.6 4117.6471 213 5882.3529 213 5882.3529 213.2 5882.3529 217 25294 218.1 5882.3529 219.1 20000 219.8 1764.7059 220.1 1176.4706 221.5 1176.4706 224.9 1176.4706 232.8 2941.1765 233.3 1176.4706 234.6 1176.4706 235.1 2941.1765 240.5 1176.4706 243 1764.7059 245 1176.4706 252.8 1764.7059 258.7 2941.1765 259.4 2941.1765 269 1176.4706 270.9 2352.9412 271.4 2352.9412 272.9 1176.4706 273.3 2352.9412 274.8 1176.4706 276.9 2941.1765 279.3 2352.9412 279.5 2352.9412 285.3 1176.4706 286.9 2352.9412 287.2 1764.7059 289.3 1176.4706 291.8 1176.4706 292.6 2941.1765 293.2 1764.7059 294.5 5294.1176 295 8235.2941 297.1 1764.7059 297.4 1176.4706 312.8 1764.7059 313.3 1176.4706 314.8 2941.1765 315.4 5294.1176 317.1 3529.4118 322.9 2352.9412 323.2 2352.9412 332.5 2352.9412 333.4 5882.3529 334.6 1176.4706 341.3 5882.3529 345 1176.4706 356.9 1176.4706 357.1 1764.7059 357.3 1764.7059 359.1 5882.3529 359.4 6470.5882 377.3 87059 END IONS BEGIN IONS SPECTRUMID=906 NAME=TXB1 (LMFA03030008) SMILES=C(CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)OC(O)C[C@@H]1O)(=O)O FORMULA=C20H36O6 INCHI=InChI=1S/C20H36O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18+,20?/m0/s1 ADDUCT=[M-H]- PEPMASS=371.2439 COLLISION_ENERGY=-15 - -25 RTINSECONDS=7.85 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=45 112.5 8421.0526 112.9 45263 140.8 3157.8947 141 7368.4211 141.2 3684.2105 171.0652 1791100 180.7286 8421.0526 189.5154 5263.1579 189.9692 48421 195 13684 197.1084 1138400 203 4736.8421 206.8857 12105 221 6842.1053 234.7948 53684 238.8 4210.5263 243.1 4736.8421 246.7 5789.4737 247.1714 10000 266.8435 32632 270.7 3157.8947 270.975 10526 286.7818 3684.2105 287.25 6842.1053 289.0722 106840 291.1699 187890 292.95 11053 307.2 6842.1053 309.1916 83158 311.0571 61053 311.4 5789.4737 316.8 12632 317.3 7894.7368 327.122 70526 328.6 4210.5263 328.9 5789.4737 330.89 11053 338.9227 31053 339.1 22105 339.4714 5263.1579 350.7143 10000 351.05 8421.0526 351.4 4210.5263 352.9 21053 370.9452 132110 END IONS BEGIN IONS SPECTRUMID=907 NAME=TXB3 (LMFA03030006) SMILES=C([C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)C/C=C\CC)/C=C\CCCC(=O)O FORMULA=C20H32O6 INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 ADDUCT=[M-H]- PEPMASS=367.2126 COLLISION_ENERGY=-15 - -25 RTINSECONDS=6.98 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=70 94.8 2727.2727 113.0091 55455 140.5 4545.4545 141 3636.3636 169.0148 1000900 177.1 13636 177.4 2727.2727 180.5 1818.1818 189 1818.1818 190.9353 62727 192.7143 31818 193 31818 193.2 10909 195.1044 686360 198.8 2727.2727 199.2 6363.6364 200.925 2727.2727 203 50000 204.4 2727.2727 206.6 9090.9091 208.9304 55455 216.5 1818.1818 216.9 7272.7273 217.1778 4545.4545 218.9071 38182 222.8 3636.3636 224.7 2727.2727 230.6 1818.1818 232.8167 8181.8182 235.1 20909 238.825 2727.2727 239.2 7272.7273 241.4 1818.1818 242.7 10909 243 7272.7273 253.2 1818.1818 261.2 2727.2727 262.675 11818 263.0125 23636 264.7 3636.3636 264.9 1818.1818 265.1 3636.3636 266.9 8181.8182 282.6625 19091 283.09 12727 284.9298 177270 286.8286 18182 287.2875 10000 288.8 3636.3636 299.1 2727.2727 302.7222 10000 302.9 10000 304.9 9090.9091 305.1 4545.4545 306.8684 99091 308.025 2727.2727 312.8 4545.4545 323.1 10909 323.3 2727.2727 324.6 6363.6364 325 8181.8182 326.9 4545.4545 327.2 2727.2727 330.525 4545.4545 331.2 2727.2727 339 2727.2727 346.6 7272.7273 347 3636.3636 348.76 19091 367.0233 107270 END IONS BEGIN IONS SPECTRUMID=908 NAME=delta-12-PGJ2 (LMFA03010020) SMILES=C1(=C/C[C@@H](O)CCCCC)\C(=O)C=C[C@@H]\1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=-15 - -25 RTINSECONDS=12.49 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=38 158.8176 141760 160.9 5882.3529 174.9368 37059 187.0571 30000 189.0645 2422400 201.005 142350 203.025 58824 207.2235 52941 208.8913 50000 209.2 61765 210.9857 14706 214.9662 71176 217.1069 56471 227.2111 22353 228.8698 122940 230.9384 98235 233.0746 2008200 234.7 24118 235.1177 60588 242.7444 14118 243 17059 244.9706 31765 248.9701 112940 251.025 48824 253.0375 69412 265.1818 41176 268.9143 49412 269.3 7647.0588 271.1358 4294700 272.9653 271760 288.8956 37647 289.2625 15882 290.9571 18824 292.9831 127650 297.1926 69412 312.9217 179410 315.1128 904710 333.0102 492940 END IONS BEGIN IONS SPECTRUMID=909 NAME=Delta17, 6-keto PGF1a (LMFA03010149) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O FORMULA=C20H32O6 INCHI=InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h3-4,10-11,14,16-19,21,23-24H,2,5-9,12-13H2,1H3,(H,25,26)/b4-3-,11-10+/t14-,16+,17+,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=367.2126 COLLISION_ENERGY=-15 - -25 RTINSECONDS=5.44 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 5500, QqQ ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=34 112.9425 43958 190.9423 64792 192.8537 36875 202.9143 55000 207.0849 48125 208.7891 37917 215 8333.3333 218.959 26250 222.9261 12708 232.9708 36458 234.8765 19583 243.0173 68958 260.9792 19375 261.3 4583.3333 262.9494 51667 264.6778 14167 265.2 7291.6667 269.1176 14792 282.9684 40625 284.9423 133750 287.0941 78750 302.9032 23750 305.1281 112500 306.8432 110420 313.1416 117920 323.0828 106670 324.7339 17083 325.085 8541.6667 326.8114 8958.3333 327.1531 17083 331.1156 173750 346.8975 21250 349.1171 222500 367.1532 2086000 END IONS BEGIN IONS SPECTRUMID=910 NAME=Maresin 2 (LMFA04050004) SMILES=C(CC/C=C\C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=15.84 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=117 58 1739.1304 59.1 6521.7391 66.9 3043.4783 67.3 2173.913 68.9 3478.2609 72.8 5217.3913 80.8 3043.4783 82.9 2173.913 93 3043.4783 94.7 1739.1304 95.1 2608.6957 99 2608.6957 99.3 1739.1304 107.2 4347.8261 108.8 1739.1304 109 1739.1304 109.2 1739.1304 112.8 3913.0435 112.8 3913.0435 113.1 4347.8261 118.8 1739.1304 119.2 2608.6957 121 10000 130.6 1739.1304 132.9 6956.5217 133.7 2608.6957 134.2 4347.8261 136.8 2608.6957 137.3 2173.913 144.9 2608.6957 147 36957 149.2 7826.087 151.1 6956.5217 159 23913 159.8 2608.6957 160.1 5652.1739 160.3 2608.6957 160.9 1739.1304 161.1 2608.6957 165.1 2608.6957 167.2 27826 170.9 2608.6957 171.1 3043.4783 172.8 9565.2174 173.2 9565.2174 175.2 1739.1304 177 37391 178.8 1739.1304 180.9 3478.2609 181.1 2173.913 183.2 1739.1304 185 2608.6957 186.4 1739.1304 187 16522 187.9 14348 188.9 3913.0435 189.2 4347.8261 191.1 33913 193 7826.087 195.2 15217 201 39130 203.1 20000 204.8 3043.4783 205.2 5217.3913 207.3 1739.1304 208.8 1739.1304 214.6 2173.913 215.1 2173.913 215.9 2173.913 217 160870 217.7 1739.1304 218.8 2608.6957 219.3 2173.913 221.3 103910 230.7 2608.6957 231.2 3478.2609 232.1 113910 232.8 1739.1304 233 4347.8261 233.3 2173.913 234.8 2173.913 242.8 4347.8261 243.1 3043.4783 245.1 1739.1304 249.1 11304 250.8 1739.1304 253 1739.1304 255.2 9130.4348 259.1 3043.4783 270.6 1739.1304 271.3 1739.1304 272.7 1739.1304 274.6 2608.6957 274.9 2608.6957 274.9 2608.6957 276.9 24348 278.4 2173.913 279.2 27826 280.9 1739.1304 290.6 3043.4783 290.8 2608.6957 291.1 3913.0435 293.2 3913.0435 295.2 2173.913 297.2 11739 299.2 8260.8696 310.9 2608.6957 315.3 3043.4783 318.9 13043 323 3478.2609 323.3 4347.8261 338.3 1739.1304 338.8 15217 341 5652.1739 341.4 4782.6087 343.9 1739.1304 358.9 30435 END IONS BEGIN IONS SPECTRUMID=911 NAME=Neuroprotectin D1 (LMFA04040001) SMILES=C(CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=13.92 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=102 58.6 2000 59.2 2000 69 2000 92.6 2666.6667 92.9 3333.3333 93.3 4000 101.1 2000 108.3 2000 109.8 2000 110 2666.6667 111 2666.6667 112.7 3333.3333 113 3333.3333 113.3 2666.6667 123 24667 135.9 22000 136.9 10667 148.9 2000 150.6 2666.6667 151.1 2666.6667 153.1 76667 160.6 2000 161.2 4000 163 2000 163.2 2000 171 2000 172.9 8000 173.2 3333.3333 175.2 2000 180.7 3333.3333 180.9 2000 181.2 3333.3333 188.2 10667 189 2666.6667 190.9 2666.6667 192.6 2000 195.1 17333 196.9 2666.6667 197.2 4000 199 2000 199.3 4000 200.9 54000 202.9 2000 204.6 2000 205.2 4666.6667 206 50000 215.1 2666.6667 217 180000 217.8 2666.6667 221.1 2666.6667 223.1 5333.3333 226.8 2000 227 2666.6667 227.2 2000 232.8 2000 235 3333.3333 240.9 2000 241.3 2000 242.6 2000 243 5333.3333 244.9 6000 245.1 7333.3333 245.4 5333.3333 245.9 2000 246.7 2666.6667 247 4000 247.2 3333.3333 254.4 3333.3333 254.9 11333 255.2 8000 258.7 2000 259 3333.3333 261.2 7333.3333 262.9 2000 268.7 2000 269.2 2000 270.8 2000 271.2 2000 271.4 2000 272.1 9333.3333 275 4000 275.3 4666.6667 276.9 30667 279 4000 289 2000 289.7 4000 290.3 6000 296.7 4000 297.1 9333.3333 298.6 2000 298.9 7333.3333 315.1 2666.6667 315.4 2666.6667 318.8 9333.3333 319.1 6000 319.4 4000 339.1 4000 340.7 2000 341 6000 341.3 3333.3333 344 2000 359.1 22000 END IONS BEGIN IONS SPECTRUMID=916 NAME=(+/-)-10-HDoHE (LMFA04000027) SMILES=C(CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-21(23)19-16-13-10-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.59 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=71 58.9 3076.9231 59.3 3076.9231 69.1 2307.6923 81.2 2307.6923 82.9 2307.6923 93.1 4615.3846 94.8 3076.9231 95.3 2307.6923 97 2307.6923 106.7 2692.3077 109 6923.0769 112.8 3461.5385 117 5000 118.9 3076.9231 120.9 8461.5385 122.9 2692.3077 133.2 3461.5385 135.1 11538 136.9 8846.1538 144.9 2307.6923 145.2 2692.3077 146.9 2692.3077 147.1 3461.5385 149.3 4615.3846 150.8 2307.6923 151.9 3076.9231 153 213080 159 2692.3077 161.2 76923 163.2 10769 174.9 6538.4615 175.1 6153.8462 178.8 5384.6154 179.3 2307.6923 181 83077 186.6 2692.3077 187.1 2307.6923 189.3 20000 190.2 27308 190.7 2307.6923 191.1 4615.3846 193.1 4615.3846 193.4 2307.6923 200.9 9615.3846 203 2307.6923 204.8 4230.7692 217 2692.3077 218.6 3076.9231 221 3076.9231 227.1 16154 228.8 2307.6923 229.1 2307.6923 231.2 3076.9231 235 3076.9231 243.2 3461.5385 244.9 2307.6923 247.1 2307.6923 253.1 2692.3077 255.1 3076.9231 260.9 8846.1538 263.1 3846.1538 279.2 2692.3077 281.2 71923 283.2 8846.1538 294.8 2692.3077 299 11923 299.5 13077 302.9 8461.5385 323.2 12308 325.4 14615 343.2 38462 END IONS BEGIN IONS SPECTRUMID=919 NAME=(+/-)11,12-EpETrE (LMFA03080004) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C1OC1C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.47 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=45 58.8783 78750 68.975 31667 80.9214 31250 106.9833 99167 132.9231 24167 135.0497 207080 139.0134 123330 140.9084 78750 149.0367 317920 151.0884 66250 153.0435 92917 154.7 11250 155 28750 161.0958 20417 163.0347 362920 165.1625 49167 167.0452 3644600 169.1606 114170 177.0333 55000 179.0271 1631700 179.9579 90417 181.0576 41250 192.9188 54583 194.9493 88750 203.1044 167500 207.0088 147500 208.049 815000 210.975 22917 214.9314 51667 221.0267 16250 229.1706 27500 232.95 14167 234.7125 26250 236.9243 242080 238.8182 34167 254.9667 34583 257.179 565000 258.9286 47500 271.032 24167 275.2133 217080 279.0253 142080 291.2628 67917 298.9587 155830 301.2091 388330 319.1493 884580 END IONS BEGIN IONS SPECTRUMID=920 NAME=11,12-DiHETE (LMFA03060079) SMILES=C(CCC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h3-4,6,8-10,12-13,18-19,21-22H,2,5,7,11,14-17H2,1H3,(H,23,24)/b4-3-,8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=14.99 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=49 57.7 2666.6667 72.7 3666.6667 112.7 6666.6667 149 3666.6667 150.9 3666.6667 160.6 3000 162.8 10000 167 206330 169 45333 173 2666.6667 179.2 17000 180.1 2666.6667 181.2 9666.6667 193 2333.3333 195.2 6666.6667 197 34667 201.1 7000 203.2 3000 205.1 2666.6667 206.9 7000 208.1 16333 212.7 2666.6667 213.1 2666.6667 213.3 2666.6667 220.7 3666.6667 224.7 5333.3333 225.2 7666.6667 233 4666.6667 236.6 2666.6667 248.7 2666.6667 252.7 3333.3333 252.9 4666.6667 253.1 4666.6667 255.1 19333 257.1 13667 266.9 3666.6667 269.2 2333.3333 271.1 2333.3333 273.1 2333.3333 275.5 8333.3333 277 7333.3333 292.9 4333.3333 296.7 6666.6667 296.7 6666.6667 297 7666.6667 301.4 14333 317.2 14333 319.2 42667 337.2 193670 END IONS BEGIN IONS SPECTRUMID=921 NAME=(+/-)11,12-DiHETrE (LMFA03050008) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C(O)C(O)C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=17.27 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=38 59 3333.3333 73 8666.6667 109.3 4000 124.8 3333.3333 144.8 4000 149.3 10667 163.2 16000 167.1 303000 168.7 3333.3333 170.9 5666.6667 176.9 17667 179 18333 181 12333 189.2 3333.3333 193 8333.3333 195.2 10667 197.2 45000 200.9 11000 207 28000 208.1 14333 209.1 5000 210.6 3333.3333 210.8 3333.3333 216.9 3666.6667 224.9 53000 230.9 5666.6667 247.1 3333.3333 250.6 3333.3333 253 13000 255.1 18667 267 5000 273.2 8666.6667 274.7 9333.3333 295 10333 299.2 13667 315 8666.6667 317.2 41000 335.4 154330 END IONS BEGIN IONS SPECTRUMID=922 NAME=11-dehydro-2,3-dinor-TXB2 (LMFA03030013) SMILES=C1[C@H](O)[C@H](C/C=C\CC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1=O FORMULA=C18H28O6 INCHI=InChI=1S/C18H28O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,19-20H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+/m0/s1 ADDUCT=[M-H]- PEPMASS=339.1813 COLLISION_ENERGY=-15 - -25 RTINSECONDS=7.26 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=120 58.9392 779000 82.9 2000 85 5000 85.3 6000 86.8 3000 96.6 3000 97.14 17000 98.825 3000 106.8 3000 107.225 3000 109 21000 112.65 67000 114.7 5000 116.8 2000 117.075 4000 123.2 2000 123.4 2000 133.0872 133000 134.5 3000 135 8000 135.3 6000 136.737 45000 137.0276 82000 137.2944 99000 138.8 6000 139.1 2000 150.9 13000 151.2 22000 152.7 7000 153 4000 153.3 5000 155.0382 181000 157.1 2000 160.7 3000 162.8 7000 163.1833 7000 170.7 2000 174.8167 7000 176.6333 33000 177.26 6000 178.6 14000 178.8063 29000 179.2257 96000 179.908 52000 180.9067 453000 188.9 2000 190.7 6000 191.2 2000 192.7 3000 193.9 2000 194.1 2000 194.525 3000 194.8 12000 195.275 3000 195.7 6000 197.0019 340000 200.85 4000 202.6 3000 202.95 9000 205 2000 207 14000 207.4 2000 210.9 2000 212.9 3000 215.1646 203000 216.8917 54000 218.7 3000 220.8 3000 222.8429 12000 223.4 4000 226.7 6000 230.6 2000 233.12 335000 235.1186 574000 237 8000 238.4 2000 238.8 2000 239 2000 239.5 6000 240.7 2000 243.3 2000 250.8 8000 252.9 6000 253.3 3000 254.85 7000 255.3 3000 256.9095 135000 257.5 5000 257.9 4000 258.175 3000 259.125 36000 260.9 4000 261.2 3000 271.1333 4000 274.725 4000 274.9 4000 277.0798 203000 278.5 16000 278.8 56000 279.1 21000 279.6 3000 280 4000 280.6 5000 281 16000 290.85 2000 294.5 3000 294.9 22000 295.1 16000 295.5286 3000 296.96 29000 297.5 2000 298.8 15000 299.1 5000 300.6 2000 308.1 4000 319.1 3000 321.1833 23000 338.5 17000 339.1466 193000 339.8 3000 END IONS BEGIN IONS SPECTRUMID=923 NAME=11-dehydro-TXB2 (LMFA03030004) SMILES=C1[C@H](O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1=O FORMULA=C20H32O6 INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=367.2126 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.53 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=52 113.0812 47857 123.065 23571 123.4 23571 135.1857 15000 135.4 4285.7143 161.0722 380000 163.1 41429 168.8222 22143 169.2542 22143 189 4285.7143 191.0031 85000 192.725 18571 193.1462 32857 194.8 8571.4286 203.0311 138570 205.0996 295710 207.0182 35000 208.9634 96429 216.6429 10714 216.9 5714.2857 217.2 5714.2857 219.05 26429 224.9429 18571 233.1 6428.5714 243.1294 658570 245.0958 63571 248.775 8571.4286 249.1 5714.2857 249.32 11429 261.1462 217140 263.1151 114290 269.1333 17857 279.231 169290 282.5 7142.8571 283 31429 284.9133 93571 287.1659 362140 287.7 4285.7143 289.1661 605000 303.1263 30714 305.206 2848600 307.0877 187860 307.7 6428.5714 308 4285.7143 323.1455 25000 325.4875 20000 326.67 8571.4286 330.6 24286 331.1717 317140 346.8125 14286 349.1888 1475000 367.1924 1884300 END IONS BEGIN IONS SPECTRUMID=935 NAME=12S-HHTrE (LMFA03050002) SMILES=C(=C/C/C=C/C=C/[C@@H](O)CCCCC)/CCCC(=O)O FORMULA=C17H28O3 INCHI=InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1 ADDUCT=[M-H]- PEPMASS=279.1966 COLLISION_ENERGY=-15 - -25 RTINSECONDS=16.39 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=54 58.8891 53333 70.8615 5833.3333 80.9834 125280 92.9706 15833 97.1429 5277.7778 99.0028 108330 106.8 5555.5556 107 3888.8889 109.0429 11389 113.0758 182780 114.9158 12500 119 2500 120.785 29167 123.06 33611 126.8308 15833 127.141 15556 132.9243 60000 135.0295 1021100 136.6929 8055.5556 137.2375 5000 148.8727 6388.8889 150.98 6666.6667 153.0773 24444 160.6 3888.8889 160.8364 11944 161.14 11389 163.0735 281670 164.8057 13056 165.2045 7500 175.0456 21944 176.8436 26389 179.0456 1596700 180.91 15833 189.1096 295000 190.9684 9444.4444 193.0643 13056 194.9636 13611 196.8234 79167 207.0333 5555.5556 210.9875 12500 215.1409 9166.6667 217.1666 763890 218.7114 15278 219.1241 47778 230.8389 12222 231.2714 2777.7778 235.1167 113890 238.9275 67500 243.1486 38889 250.8 2777.7778 251.1 2222.2222 259.0422 56667 261.1159 700280 279.0782 497500 END IONS BEGIN IONS SPECTRUMID=924 NAME=11-dehydro-TXB3 (LMFA03030009) SMILES=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)C/C=C\CC)OC(=O)C[C@@H]1O)(=O)O FORMULA=C20H30O6 INCHI=InChI=1S/C20H30O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=365.1970 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.22 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=134 59 1081.0811 96.5 810.8108 106.9 810.8108 108.725 810.8108 109.2 810.8108 111.0267 7297.2973 113.1 1891.8919 118.7667 1621.6216 120.875 1351.3514 124.675 1081.0811 124.9 1351.3514 125.175 810.8108 125.4 810.8108 132.7667 2162.1622 133.05 2432.4324 134.9867 15676 140.7286 4054.0541 141.0154 3243.2432 144.7 1081.0811 144.9 810.8108 148.9 1081.0811 150.9 1081.0811 156.9 810.8108 158.6 1081.0811 159.1 1081.0811 161.0691 71351 162.75 3513.5135 163.18 9729.7297 165.8 1081.0811 167 2162.1622 168.9766 51351 170.925 810.8108 171.275 810.8108 172.9 1891.8919 177.3 810.8108 179.175 3783.7838 187.0375 1351.3514 187.275 5135.1351 189.017 60541 190.1 1081.0811 191.0723 41892 192.6333 1351.3514 192.8625 4594.5946 193.1 5135.1351 195.0714 7027.027 196.7 1351.3514 199.1 810.8108 200.9579 440270 202.8 1621.6216 203.2167 5675.6757 204.4 810.8108 205.0381 81081 206 1621.6216 206.9816 30000 208.8 2432.4324 209.1333 3243.2432 212.8 3513.5135 215.1333 1351.3514 216.4 1351.3514 216.8833 22432 217.7 810.8108 218.8 1351.3514 220.8938 10000 221.4 1891.8919 222.6 1891.8919 222.9812 7567.5676 223.3 1891.8919 225.1 1081.0811 228.9 810.8108 229.2 810.8108 230.8429 3513.5135 231.3 1891.8919 232.7 8648.6486 233.0444 22162 233.3 8918.9189 234.1375 53784 236.12 21081 237.1 1351.3514 239.1 1351.3514 241.1938 82973 242.8 5135.1351 243.1647 10000 244.5 1621.6216 244.8 1891.8919 245 1081.0811 245.2 810.8108 245.4 810.8108 247.9 810.8108 248.9437 6756.7568 249.3 2432.4324 249.8 810.8108 250.9 1351.3514 253.1 810.8108 256.8 810.8108 259.158 61351 260.9455 11622 261.3353 2972.973 262.6 1081.0811 262.9 2432.4324 263.3 810.8108 265.2 1621.6216 266.9 2702.7027 267.3 810.8108 273 1081.0811 277.1889 23514 278.2 2972.973 280.84 4864.8649 282.9615 108110 283.5 1621.6216 285.182 66486 286.6 4864.8649 287.1111 30541 294.85 2702.7027 295.4 1621.6216 301.2 1621.6216 303.1684 524860 305.0315 60000 305.8 1621.6216 306.045 5945.9459 306.8 1081.0811 311 810.8108 320.6 1081.0811 321.2 10000 321.5 1621.6216 322.8 3513.5135 323.2 1621.6216 323.8 5135.1351 324 1351.3514 325.3 1621.6216 329.1745 69730 344.6375 2702.7027 345 8918.9189 347.2106 280540 365.1489 319730 END IONS BEGIN IONS SPECTRUMID=927 NAME=11-HETE (LMFA03060085) SMILES=C(O)(=O)CCC/C=C\C/C=C\CC(O)/C=C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.44 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=31 58.9 7600 59.2 7600 141 11600 148.8 6000 149.2 3600 154.9 3200 160.8 3200 161.2 3200 165.8 3200 167 282000 176.9 3600 178 3600 192.9 5200 195.3 9600 215 7600 220.9 3200 232.8 4000 235 3600 237 38000 238.6 4400 250.8 3200 257.2 8000 259 8000 271 4000 275.4 10800 278.9 14800 291.2 4800 291.4 4000 299 15600 301.2 13200 319 78000 END IONS BEGIN IONS SPECTRUMID=928 NAME=11beta-PGF2 (LMFA03010036) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=-25 - -35 RTINSECONDS=8.32 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=154 58.7 4776.7857 59 3497.0238 59.2549 11146 66.9167 4761.9048 68.8393 8273.8095 71.0087 33631 81 1904.7619 82.9 6041.6667 83.1 3809.5238 83.4 2857.1429 85 2544.6429 94.7 6666.6667 95 1904.7619 96.8 4776.7857 97.1759 4791.6667 98.8 5714.2857 99 6041.6667 99.4 3809.5238 106.8 2217.2619 108.8 1904.7619 109.3 3184.5238 110.7047 6666.6667 111.0549 44464 111.4 8571.4286 112.7 13958 113 24241 113.3 9657.7381 117 1592.2619 119.0443 6994.0476 121.2439 2857.1429 122.7 4776.7857 123.3 3497.0238 124.9 6354.1667 125.4 2544.6429 127.2 2232.1429 128.6897 3809.5238 133.4 1904.7619 135.0385 12411 135.4 1904.7619 136.9 2886.9048 137.2286 14003 138.725 5714.2857 139.2 3497.0238 145.4 1904.7619 146.725 7946.4286 146.9 7946.4286 147.1393 13348 148.7 2232.1429 149.2286 2857.1429 149.9256 952.381 150.3 4136.9048 151.2286 3258.9286 152.8496 2202.381 153.1 1607.1429 153.525 2857.1429 155.5 952.381 157 3184.5238 158.8 2574.4048 159.1 2544.6429 162.9 3809.5238 163.3 5104.1667 163.5 3809.5238 164.8382 38735 165.1646 200970 166.8 4136.9048 168 1279.7619 168.8 1919.6429 171.1849 168620 173.1193 158480 175.1849 5074.4048 177 21250 177.2 12991 178.9115 9880.9524 179.8 1592.2619 180 2857.1429 180.9585 48899 181.2824 21920 182.7256 952.381 183.2289 31771 184.9 5729.1667 185.4 4776.7857 188.9 3854.1667 189.2 1607.1429 189.4 2232.1429 191.2154 213710 192.5251 3809.5238 193.1482 451820 195.3549 18259 197.2 4449.4048 198.6 3497.0238 199.1 2857.1429 199.3 1904.7619 201.2162 26086 201.5 2857.1429 203.3 2544.6429 204.8 7038.6905 205.3554 4479.1667 206.7 2857.1429 207.285 18140 208.3328 1279.7619 209.2231 405510 210.5 2544.6429 211.2635 52098 213.4 1904.7619 215.2 1592.2619 217.1591 135040 218.2 3809.5238 219.1875 92113 221.0904 47039 227.2 6711.3095 227.4 2544.6429 229.0282 41711 229.3 13363 231.4328 1279.7619 232.4 2857.1429 233.1804 5104.1667 235.1374 179110 237.0143 19048 237.3 5714.2857 237.7 1904.7619 243.3 1592.2619 244.2 1904.7619 244.8 2544.6429 245.2 10164 245.5 3809.5238 247.2978 402570 249.4 4776.7857 250.7857 8750 251.1 4479.1667 251.5 1904.7619 252.3 1592.2619 253.2255 44658 255.2804 183200 261 3497.0238 263.2292 129230 264.8 3809.5238 265.4058 21935 270.6 3199.4048 273 82247 273.3432 241010 275.2133 5729.1667 280.8167 8571.4286 281.3571 60327 289.2 8258.9286 289.4 5074.4048 291.2313 450830 298.8 12381 299.32 67619 309.2908 469430 317.2396 74286 335.2998 23527 335.7 2544.6429 352.5 3809.5238 353.2433 246310 END IONS BEGIN IONS SPECTRUMID=929 NAME=alpha-12(13)-EpODE (LMFA02000040) SMILES=C(CCCCCCC/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8- ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.4 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=17 182.045 35000 183.0805 676250 192.975 143750 195.0746 366250 196.1133 57500 211.0197 247500 221.0913 78750 223.0925 302500 233.0462 77500 236.0909 120000 248.5 13750 249.1721 165000 252.9222 76250 265.2087 80000 273.0692 80000 275.1603 297500 293.1839 1147500 END IONS BEGIN IONS SPECTRUMID=930 NAME=12(13)-EpOME (LMFA02000038) SMILES=C(CCCCCCC/C=C\CC1OC1CCCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8- ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.86 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=8 130.8757 265000 182.7222 46667 183.13 71667 195.062 1131700 212.9877 205000 255.1 25000 277.1923 1068300 295.2072 2011700 END IONS BEGIN IONS SPECTRUMID=931 NAME=12,13-DiHOME (LMFA02000230) SMILES=OC(=O)CCCCCCC/C=C\CC(O)C(O)CCCCC FORMULA=C18H34O4 INCHI=InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8- ADDUCT=[M-H]- PEPMASS=313.2384 COLLISION_ENERGY=-20 - -30 RTINSECONDS=15.2 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=6 129.0173 1431300 183.0763 4237500 195.0696 421880 277.1464 417500 295.1798 543130 313.204 429380 END IONS BEGIN IONS SPECTRUMID=932 NAME=(+/-)-12-HEPE (LMFA03070031) SMILES=C(CCC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.44 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=94 59 10857 69.1 2857.1429 71.1 1714.2857 81.1 4285.7143 93.1 2000 94.7 1714.2857 95.2 4857.1429 107.3 7428.5714 109.1 21714 117.2 1714.2857 118.8 2285.7143 119.3 2000 121.2 3428.5714 131.1 2285.7143 132.6 2000 133.1 5142.8571 135 27143 137.1 12286 140.9 20286 145 4285.7143 146.7 1714.2857 147.4 2571.4286 149.2 4857.1429 150.8 2285.7143 151 2571.4286 152.7 2857.1429 153.3 5142.8571 154.9 2000 158.6 4857.1429 161 4571.4286 162.9 22000 165.2 3428.5714 166.9 2285.7143 167.4 2571.4286 168.8 1714.2857 172.8 2571.4286 173.1 2571.4286 174.9 2285.7143 175.5 4285.7143 175.8 3428.5714 177 4285.7143 179 162000 180.1 7714.2857 180.5 2285.7143 180.8 1714.2857 181.2 3142.8571 185.3 1714.2857 189.2 5714.2857 191.1 8571.4286 192.9 2000 199.2 2000 201.3 13429 206.9 21429 208.2 66000 209.1 2571.4286 213.2 5142.8571 214.7 3714.2857 215.3 2857.1429 216.7 2000 217 2571.4286 218.9 2000 219.2 2285.7143 221.1 2857.1429 221.3 2000 223.1 2000 223.3 3428.5714 226.7 1714.2857 227.2 2857.1429 227.4 3142.8571 228.8 2000 229.2 2857.1429 230.8 1714.2857 231 2285.7143 233.1 6571.4286 233.4 1714.2857 235 46571 236.7 2285.7143 237.3 1714.2857 240.3 2857.1429 247.1 1714.2857 248.9 2571.4286 252.9 2285.7143 255.2 58857 257 11429 268.8 1714.2857 269 2285.7143 273.3 12000 277.1 10000 289 3142.8571 289.4 1714.2857 297.2 8857.1429 299.1 25714 302.1 1714.2857 317 54857 END IONS BEGIN IONS SPECTRUMID=937 NAME=12-oxo-ETE (LMFA03060019) SMILES=C(/C/C=C\CCCC(=O)O)=C/C=C/C(=O)C/C=C\CCCCC FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.25 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=118 56.7 1818.1818 57.3 2272.7273 58.8 10455 68.9 2272.7273 80.7 1818.1818 80.9 2272.7273 83.2 1818.1818 92.9 1363.6364 94.7 2272.7273 107.1 17273 112.8 1363.6364 113.1 1363.6364 116.9 2727.2727 117.2 1363.6364 118.7 2272.7273 119 2272.7273 127.1 1363.6364 132.1 1363.6364 132.7 1363.6364 133.1 1818.1818 135.1 6818.1818 135.3 5909.0909 136.7 4545.4545 137.2 1363.6364 137.4 1363.6364 141 23182 142.9 1363.6364 149.1 1363.6364 150.9 1363.6364 151.3 1363.6364 153 118180 155 2272.7273 158.5 1818.1818 159 2727.2727 160.9 15000 161.8 1363.6364 163 25455 164.9 1818.1818 165.2 3181.8182 166.8 1818.1818 167 1363.6364 167.4 1818.1818 169.2 1363.6364 170.9 1363.6364 173.1 1363.6364 174.7 2727.2727 175 4545.4545 175.4 2272.7273 175.6 2272.7273 175.8 5909.0909 176 6818.1818 176.7 2272.7273 177.1 3636.3636 179 45000 180.9 1818.1818 181.1 1363.6364 182.7 2272.7273 186.8 1363.6364 191.1 16364 193.1 5909.0909 193.3 3636.3636 193.5 2272.7273 194.9 2272.7273 196.8 1363.6364 198.9 1818.1818 201.2 1363.6364 203.1 1363.6364 205 5454.5455 207.8 2272.7273 208.8 1818.1818 209.2 1818.1818 210.9 1363.6364 213.2 4545.4545 214.6 1818.1818 214.8 1363.6364 215.1 4090.9091 216.7 2727.2727 217.3 2727.2727 218.2 4090.9091 219.2 14545 222.8 1818.1818 225 1818.1818 227.2 1363.6364 228.6 1818.1818 229 3636.3636 231.1 7272.7273 232.8 5000 233.3 2272.7273 234.9 60455 236.8 1363.6364 237.1 1363.6364 239.3 1363.6364 244.8 2272.7273 245.4 2727.2727 247.1 2727.2727 248.9 3181.8182 251.1 1363.6364 252.7 1363.6364 253.3 1818.1818 255.2 5454.5455 257.2 8636.3636 257.4 2727.2727 258.9 1363.6364 260.5 1363.6364 267 2272.7273 269 2727.2727 271.2 1818.1818 273.3 131820 277.1 11364 289.1 1363.6364 289.3 2727.2727 296.5 3181.8182 297 12273 298.7 3181.8182 299.3 8181.8182 301.7 1363.6364 317.2 48182 317.8 1363.6364 END IONS BEGIN IONS SPECTRUMID=938 NAME=12-oxo-LTB4 (LMFA03020024) SMILES=C(C(=O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCC FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=-15 - -25 RTINSECONDS=15.69 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=46 58.8 10811 65.1 6756.7568 70.6 2702.7027 71.1 4324.3243 95.1 2972.973 109 21622 111.3 2702.7027 113 9189.1892 129.1 115950 135 7297.2973 140.9 10000 153.1 72162 155.1 102970 158.6 3243.2432 158.9 3243.2432 159.2 4054.0541 161 4054.0541 177.3 15405 179 263510 191.1 22432 193 2702.7027 200.9 4054.0541 203.3 25946 204 2702.7027 209.1 3243.2432 219.3 35946 222 4864.8649 222.4 3243.2432 225.2 2702.7027 228.8 4324.3243 243.3 5675.6757 245 3783.7838 248.7 3243.2432 249.1 3243.2432 251.2 3513.5135 253 2702.7027 260.8 3783.7838 267.1 2702.7027 271.2 39459 272.9 9189.1892 289.2 4594.5946 292.5 3513.5135 293.1 8108.1081 313.1 7027.027 315.2 15946 333.2 19730 END IONS BEGIN IONS SPECTRUMID=939 NAME=13(14)-EpDPE (LMFA04000036) SMILES=C(CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.28 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=177 57.1 2857.1429 58.6 2380.9524 58.8 4285.7143 59.2 4761.9048 66.7 3809.5238 67.1 5714.2857 68.6 3333.3333 69 3809.5238 69.3 3333.3333 70.9 2857.1429 71.2 1904.7619 80.5 1904.7619 81.1 3809.5238 83 4285.7143 85 1428.5714 85.3 1904.7619 90.9 1428.5714 92.5 1904.7619 92.7 6666.6667 93.3 7142.8571 95.1 14762 105 1904.7619 105.2 1904.7619 107.3 23333 107.8 2380.9524 108 2857.1429 108.3 3333.3333 109.1 25238 112.7 1904.7619 113 2380.9524 115.1 1428.5714 116.6 1904.7619 119.1 8095.2381 119.4 3333.3333 121.2 38095 122.9 6190.4762 123.3 2857.1429 124.7 1904.7619 130.8 3333.3333 131.1 2857.1429 131.3 2380.9524 133.3 15714 134.4 1904.7619 134.8 11905 135.1 10952 135.3 9523.8095 136.8 11905 141.1 1428.5714 142.9 2380.9524 143.3 3333.3333 144.4 1428.5714 145 2380.9524 145.2 3809.5238 145.5 1428.5714 147 6666.6667 147 6666.6667 147.3 8095.2381 148.9 21429 149.9 3333.3333 150.3 3809.5238 150.9 10476 153.2 4761.9048 155.2 1904.7619 157.1 1428.5714 158.8 6190.4762 159.3 6190.4762 161.2 72857 162.6 4285.7143 163.2 10000 163.9 2380.9524 165.1 8571.4286 166.7 2857.1429 167.2 4761.9048 171.3 2857.1429 172.8 5238.0952 174.9 21905 177.1 14286 178.6 3809.5238 179 6190.4762 179.3 5714.2857 180.7 3809.5238 181.2 1904.7619 187.1 6190.4762 187.5 1904.7619 189 30952 190.4 1428.5714 190.8 6190.4762 191 10476 193 134290 194.4 1428.5714 195.1 2380.9524 199 2857.1429 199.7 1428.5714 201.1 3809.5238 201.6 1904.7619 203.2 8571.4286 203.4 3333.3333 205.3 59524 205.8 3809.5238 206.2 9047.619 206.7 4285.7143 207.1 10000 207.3 10952 208.9 1904.7619 209.2 1428.5714 212.8 2380.9524 213.2 3809.5238 215.3 3809.5238 217 4761.9048 219 2380.9524 219.3 2380.9524 219.6 1428.5714 221 21905 222.2 1904.7619 223.1 1428.5714 227.3 19048 228.8 1904.7619 229.1 2380.9524 230.7 1428.5714 231.1 1904.7619 233.2 12857 234.1 58095 234.8 3333.3333 235.2 2380.9524 235.5 1428.5714 236.7 3333.3333 237.2 1904.7619 238.6 1428.5714 238.9 1904.7619 239.3 1428.5714 241 2380.9524 243.1 3333.3333 244.6 1428.5714 245.1 4761.9048 245.4 2380.9524 247 3333.3333 247.2 1428.5714 247.4 1904.7619 249 1904.7619 253 1428.5714 253.3 3333.3333 254.6 1904.7619 254.9 2857.1429 255.2 4285.7143 256.9 3809.5238 260.8 7619.0476 261.2 6666.6667 261.4 2380.9524 262.4 1904.7619 262.9 3333.3333 270.8 1904.7619 271.2 1428.5714 273.2 2857.1429 274.9 2380.9524 275.1 2380.9524 278.8 1428.5714 279 1904.7619 279.4 1904.7619 281.4 51905 283.1 10476 283.8 1428.5714 294.7 2380.9524 295 1904.7619 295.2 1428.5714 297.5 1428.5714 299.4 14762 303 9047.619 307.5 1428.5714 307.8 1428.5714 308.1 1428.5714 311.1 2380.9524 314.6 2380.9524 315 2857.1429 315.3 2857.1429 323 14286 325.1 14762 343.1 33333 END IONS BEGIN IONS SPECTRUMID=940 NAME=13,14-DiHDPE (LMFA04000041) SMILES=C(CC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=17.43 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=45 58.1 2916.6667 72.9 10833 73.2 4166.6667 109.1 4166.6667 112.8 4166.6667 124.9 4583.3333 139 2916.6667 149.3 15833 160.7 4583.3333 161.1 5416.6667 161.3 5416.6667 167 21667 173.1 2916.6667 174.8 2916.6667 177.1 3333.3333 179.1 3333.3333 189 15000 190.9 3333.3333 193 273750 194.9 7500 196.5 3750 203.2 9166.6667 205.3 13750 207 12917 217 23750 218.2 3333.3333 219 7500 220.7 3333.3333 220.9 5000 223 41667 233.2 10833 233.9 20000 251.2 25833 278.4 3333.3333 279.2 6666.6667 281 17500 298.7 3333.3333 299.3 6250 301.1 7916.6667 320.4 2916.6667 321 6666.6667 325.4 7083.3333 341.2 11667 343.2 18333 361.1 125830 END IONS BEGIN IONS SPECTRUMID=941 NAME=13,14-dihydro-PGE1 (LMFA03010144) SMILES=[C@H]1(CC[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H36O5 INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h15-17,19,21,23H,2-14H2,1H3,(H,24,25)/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=355.2490 COLLISION_ENERGY=-30 - -38 RTINSECONDS=10.36 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=23 109.0656 55882 110.95 76471 112.967 162350 127.0881 161760 163.028 357060 165.1202 396470 191.0453 133530 193.0867 885880 196.8379 74118 204.989 115880 209.0494 418820 211.0006 261180 218.975 71176 221.0842 517650 228.928 65294 230.9514 190590 237.0933 2388800 275.0549 241760 293.2043 68235 294.8304 122940 319.2217 1039400 335.1951 279410 337.2188 8757100 END IONS BEGIN IONS SPECTRUMID=942 NAME=13,14-dihydro-15-keto-PGE2-d4 (LMFA03010249) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H28D4O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=355.2429 COLLISION_ENERGY=-15 - -25 RTINSECONDS=10.81 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=85 57.0727 7777.7778 58.9931 9111.1111 108.7 5111.1111 109.1211 10222 109.4 2444.4444 109.9745 58000 110.9252 52889 112.9872 171330 114.2667 4222.2222 122.3 2444.4444 122.7 5777.7778 123.0375 21111 129.0421 8222.2222 130.9286 5777.7778 137.0526 14667 138 2888.8889 139.1444 7555.5556 143.2389 4000 163.1878 21556 164.945 6888.8889 166.1625 5111.1111 167.0824 107560 168.8545 9111.1111 176.7286 2222.2222 176.9625 7555.5556 177.3 2000 177.6 1777.7778 178 14222 179.0692 580440 187.0787 43333 189.0878 34000 190.625 17333 190.8 8000 191.1867 2888.8889 192.925 21333 195.0605 55333 196.8458 22222 199.0418 39111 201.0056 16889 204.0779 68444 204.6625 12667 204.9857 1777.7778 205.2643 2888.8889 206.1013 153110 207.1267 13333 211.0407 360440 213.062 72667 217.0154 8444.4444 219.0778 10222 221.1254 47333 222 2222.2222 222.3143 1777.7778 223.0333 94222 225.0472 42889 227.1 5333.3333 228.88 12222 231.0222 50000 234.9346 9777.7778 235.7 1777.7778 236.04 12000 236.3 12000 236.9857 22222 239.1055 545330 242.7 3777.7778 243.1304 18889 250.7929 21556 252.7 4222.2222 254.6 4222.2222 255 17333 266.75 5333.3333 267.0389 10000 267.275 4888.8889 270.9857 13556 273.0233 18667 275.1682 83111 293.2612 39111 294.9712 49111 301.2233 15556 311 1777.7778 314.6 3333.3333 319.2249 319110 335.0556 7555.5556 337.2193 1192900 355.04 26667 355.6 2222.2222 END IONS BEGIN IONS SPECTRUMID=943 NAME=13,14-dihydro-15-keto-PGD2 (LMFA03010022) SMILES=[C@H]1(CCC(=O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=11.73 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=13 175.0232 860000 192.925 269000 207.0496 1626000 219.0224 447000 234.9 13000 267.0842 43000 269.2158 55000 290.7867 90000 311.0229 78000 315.1563 1551000 331.0615 75000 333.4079 6873000 351.1636 340000 END IONS BEGIN IONS SPECTRUMID=944 NAME=13,14-dihydro-15-keto-PGE2 (LMFA03010031) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-25 - -35 RTINSECONDS=10.84 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=70 108.9595 58235 111 3529.4118 112.966 84706 129.1 2352.9412 136.8875 6470.5882 161.3 2352.9412 162.6 9411.7647 163.1236 58235 175.0736 427060 177.2 2941.1765 182.6 2352.9412 182.9062 34706 183.2542 17059 184.8 13529 185 4117.6471 185.25 5882.3529 186.9 4705.8824 188.8 4117.6471 189 5882.3529 190.9429 11765 191.25 14118 191.4833 2941.1765 192.8692 110000 195.0487 48235 197 2941.1765 197.2 4117.6471 202.8 2352.9412 204.1167 43529 206.0061 91176 207.0405 315290 208.9394 100590 215 2352.9412 216.7 6470.5882 216.9 17647 217.1 18235 217.3562 5294.1176 217.9 2352.9412 219.0853 110590 221.0676 34706 224.9167 5294.1176 225.2 2352.9412 227.0125 20588 231.1 4117.6471 231.3 4117.6471 232.71 10588 235.0769 605880 238.6 3529.4118 238.86 9411.7647 239.3 6470.5882 246.5 4117.6471 246.8333 27059 248.7 3529.4118 248.9 2941.1765 250.6 2941.1765 251.1 4117.6471 262.8 3529.4118 267 5294.1176 267.3 2352.9412 269.1572 17647 271.1277 92353 276.1 2941.1765 282.8 2941.1765 289.3 42353 291.0882 54118 297.1722 14118 310.8 10588 315.1547 375290 331 3529.4118 333.211 1342900 351.2 10588 END IONS BEGIN IONS SPECTRUMID=945 NAME=13,14-dihydro-15-keto-PGF2alpha (LMFA03010027) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=-25 - -35 RTINSECONDS=10.82 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=143 56.8 6666.6667 57.1 8888.8889 59 2222.2222 61.6 2222.2222 68.7 2222.2222 71.1 6666.6667 82.8 6666.6667 83.1 8888.8889 83.3 6666.6667 95 2222.2222 97.1667 20000 99.4 2222.2222 104.8 3333.3333 108.9 8888.8889 109.2 14444 111.1 2222.2222 111.3 4444.4444 113.1453 552220 116.8 3333.3333 117.05 3333.3333 120.9 10000 121.1 4444.4444 121.3375 5555.5556 123.2714 32222 124.8 2222.2222 125.3 2222.2222 126.8375 10000 127.3 4444.4444 129 4444.4444 132.7 5555.5556 133.1 2222.2222 133.4 2222.2222 135.0143 50000 135.6 7777.7778 138.9571 17778 139.3 2222.2222 147 27778 147.4 2222.2222 148.8 5555.5556 149.1 3333.3333 150.6 8888.8889 151.0059 63333 151.4 10000 153.3 2222.2222 154.8 2222.2222 155.3 3333.3333 159 6666.6667 159.3 5555.5556 161.7 2222.2222 163.045 74444 165.2908 181110 166.8 6666.6667 167.1 3333.3333 168.875 4444.4444 169.3 4444.4444 171 3333.3333 172.9 3333.3333 173.1 3333.3333 173.3 4444.4444 177.0742 364440 179.2 2222.2222 180.6 4444.4444 181 12222 181.2417 18889 181.4833 5555.5556 183.112 822220 185.5 2222.2222 188.7 7777.7778 189.3 4444.4444 191.1346 390000 192.8 5555.5556 193.1 7777.7778 193.3 6666.6667 193.5 6666.6667 195.1096 1004400 196.6 3333.3333 201.2 5555.5556 202.7 4444.4444 203.0154 46667 203.5 5555.5556 204.725 3333.3333 205.2667 15556 205.7 2222.2222 206.2 7777.7778 207 5555.5556 207.375 4444.4444 208 4444.4444 209.1383 464440 210.85 5555.5556 211.2 17778 212.9 2222.2222 216.8 21111 217.2 37778 219.1457 52222 219.5 6666.6667 220.6 7777.7778 221.248 112220 223.2152 276670 226.6 10000 226.8 2222.2222 227 4444.4444 227.2 5555.5556 228.9563 25556 229.5 3333.3333 233.05 17778 235.1143 78889 237.2 3333.3333 245 3333.3333 245.5 3333.3333 247.1 5555.5556 247.3 11111 247.6 3333.3333 249.1154 12222 250.6 8888.8889 251.1 8888.8889 253.4 4444.4444 255.0833 7777.7778 260.9 5555.5556 264.9 4444.4444 265.25 6666.6667 271.08 10000 272.7 8888.8889 273.2333 78889 274.9 3333.3333 275.2 2222.2222 279 5555.5556 281 4444.4444 281.2 3333.3333 281.5 2222.2222 288.8 2222.2222 289.3 4444.4444 291.3421 517780 291.9 4444.4444 292.61 13333 293.0068 85556 299.225 3333.3333 308.9871 57778 309.4731 38889 310.9 4444.4444 317.3032 117780 333.1 4444.4444 335.3256 144440 353.3452 1045600 END IONS BEGIN IONS SPECTRUMID=946 NAME=13,14-dihydro-15-keto-PGD1 (LMFA03010255) SMILES=[C@H]1(CCC(=O)CCCCC)C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-18,22H,2-14H2,1H3,(H,24,25)/t16-,17-,18+/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=12.26 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=21 113.0389 45714 176.9417 238570 194.9174 212860 209.0665 1594300 216.8125 39286 221.0684 1605700 227.0875 79286 248.9909 87143 268.95 48571 270.9312 210000 272.837 28571 273.2 7142.8571 292.9047 534290 308.6913 37857 309.1043 108570 310.9492 163570 312.9268 67143 317.19 519290 332.9259 108570 335.2223 4290000 352.9442 652140 END IONS BEGIN IONS SPECTRUMID=947 NAME=13,14-dihydro-15-keto-PGE1 (LMFA03010145) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-17,19,23H,2-14H2,1H3,(H,24,25)/t16-,17-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=-20 - -30 RTINSECONDS=11.37 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=25 113.004 162270 123.09 4090.9091 176.8841 255450 184.9742 81364 194.8237 158180 197.025 20455 197.2619 10455 209.0751 630910 210.8625 36818 216.8308 18636 219.175 5909.0909 221.0799 947730 226.8929 17727 227.2187 5909.0909 228.9312 14091 238.896 16364 248.9692 47727 268.9643 11818 270.955 58182 273.04 22727 292.8371 117730 309 18182 317.1929 448640 335.2434 2109500 352.95 43636 END IONS BEGIN IONS SPECTRUMID=948 NAME=13,14-dihydro-15-keto-tetranor Prostaglandin D2 (LMFA03010245) SMILES=[C@H]1(CCC(=O)CCCCC)C(=O)C[C@H](O)[C@@H]1CCC(=O)O FORMULA=C16H26O5 INCHI=InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-13,15,19H,2-10H2,1H3,(H,20,21)/t12-,13-,15+/m1/s1 ADDUCT=[M-H]- PEPMASS=297.1707 COLLISION_ENERGY=-15 - -25 RTINSECONDS=6.98 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=93 59.0182 17273 70.9667 20909 78.6 3636.3636 79.1 4545.4545 81.1 1818.1818 87.1 1818.1818 96.8333 5454.5455 97 5454.5455 108.675 10909 109.1 12727 109.3 4545.4545 112.887 56364 113.3 12727 116.725 2727.2727 117 7272.7273 120.825 51818 121.2639 112730 129.08 52727 135 2727.2727 136.8 2727.2727 137.3 1818.1818 138.9259 236360 140.6 6363.6364 141.2 4545.4545 144.8 1818.1818 152.9526 87273 155.2 2727.2727 160.9 1818.1818 163.875 3636.3636 164.1 1818.1818 164.884 47273 166.9 2727.2727 170.7182 20000 171.2 5454.5455 172.8 3636.3636 173.15 1818.1818 175.2 1818.1818 180.8 1818.1818 182.9 2727.2727 186.7 2727.2727 188.65 4545.4545 188.95 2727.2727 191.2 2727.2727 192.6286 15455 193.1 10909 194.6 4545.4545 194.9143 16364 196.7 3636.3636 199.1 1818.1818 200.6 1818.1818 201 3636.3636 205.9 3636.3636 206.4333 5454.5455 207.0944 115450 208.6833 7272.7273 208.9 2727.2727 211.4 1818.1818 212.6333 5454.5455 213.0125 33636 214.8373 288180 215.8889 19091 216.7 10000 216.9 6363.6364 217.1 3636.3636 217.42 3636.3636 218.7769 79091 224.9 1818.1818 229.2 3636.3636 232.5 1818.1818 232.9154 14545 233.2167 19091 235.1317 165450 236.5 12727 237.0615 70000 237.9 1818.1818 238.6 2727.2727 248.8 1818.1818 252.8 15455 253 20000 253.3 31818 254.4467 38182 254.8371 105450 255.5 2727.2727 256.5 5454.5455 256.9857 30909 261.0644 240000 265.2 1818.1818 276.7 8181.8182 276.9692 10000 279.0603 955450 280 1818.1818 294.8 1818.1818 297.1126 406360 END IONS BEGIN IONS SPECTRUMID=949 NAME=13,14-dihydro-15-keto-tetranor Prostaglandin E2 (LMFA03010246) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCC(=O)O FORMULA=C16H26O5 INCHI=InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-14,18H,2-10H2,1H3,(H,20,21)/t12-,13-,14-/m1/s1 ADDUCT=[M-H]- PEPMASS=297.1707 COLLISION_ENERGY=-15 - -25 RTINSECONDS=7.73 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=87 56.85 10625 57.2625 1562.5 58.7 8750 59 1562.5 78.8714 6562.5 79.1 2500 80.7 4687.5 81.2 2812.5 93.06 7500 95 8125 95.175 10000 99 2812.5 106.8 1875 107.225 5000 108.9978 981560 113.0283 561880 116.7 2187.5 121.025 147500 122.889 57813 124.9429 6875 125.3 3437.5 133.3 2187.5 134.9759 18125 138.8973 188130 140.9048 18125 150.9913 42813 152.9924 167500 155.1267 6250 161.1 2500 163 3437.5 164.9526 82188 168.6 3437.5 168.8286 1875 170.9352 43438 173.1571 6562.5 176.7833 2187.5 177.1 2187.5 177.3125 2187.5 178.7 1562.5 182.6 5625 183.1429 3125 188.5 1562.5 188.9 4687.5 191.1083 4375 192.9487 26563 193.4 2187.5 195.015 24063 196.82 8125 197.1 1875 199.01 11875 201 8437.5 202.7 3437.5 203 2812.5 207.1 2500 207.3 2187.5 207.5 1875 208.8 2187.5 209.1111 8125 210.9375 2812.5 213.0358 47500 214.8586 319060 215.8467 20313 216.1 4687.5 217.0799 491250 218.85 22188 224.9375 3437.5 229.09 13125 231.1021 48125 232.9643 18125 235.0937 79375 236.3 2500 236.9052 90000 237.9 3750 239.2 2812.5 248.6 1875 248.8 1562.5 249.0571 5937.5 253.0467 38438 254.8105 137190 257.0045 38125 260.9192 39063 264.9 1562.5 276.9595 43750 279.1271 641560 281.1 1562.5 297.0941 779380 298 1875 END IONS BEGIN IONS SPECTRUMID=950 NAME=13,14-dihydro-PGF2alpha (LMFA03010079) SMILES=[C@H]1(CC[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H36O5 INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,15-19,21-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=355.2490 COLLISION_ENERGY=-25 - -35 RTINSECONDS=10.07 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=85 58.9 5555.5556 98.9167 5555.5556 109.2 6666.6667 112.6 10000 113.275 55556 114.7 4444.4444 118.5 3333.3333 119.125 3333.3333 123.4 3333.3333 124.825 3333.3333 125.4 5555.5556 127.3 3333.3333 139.1 6666.6667 141 4444.4444 142.8 3333.3333 146.6 3333.3333 165 3333.3333 168.8 3333.3333 169.2 5555.5556 169.4 3333.3333 171.1833 20000 171.5 22222 173.1 6666.6667 174.9 12222 175.2435 40000 177.4 4444.4444 178.9 8888.8889 179.3 7777.7778 181.175 3333.3333 183.1 5555.5556 185.1 5555.5556 190.6 4444.4444 190.8375 16667 191.28 12222 193.2117 157780 197.2 28889 201.4 5555.5556 202.8 3333.3333 204.8 3333.3333 209.2333 7777.7778 211.025 96667 212.9562 27778 219.175 118890 220.975 4444.4444 221.3 4444.4444 223.15 4444.4444 223.4667 5555.5556 230.9667 6666.6667 234.825 7777.7778 236.9 15556 237.2625 61111 237.5 15556 249.3 4444.4444 250.6 8888.8889 257 4444.4444 257.3 5555.5556 263.0667 17778 263.7 3333.3333 264.925 7777.7778 265.5 3333.3333 267 5555.5556 267.3 4444.4444 273.2833 8888.8889 274.6 11111 275.2854 451110 280.9 4444.4444 281.1 3333.3333 282.8417 7777.7778 283 35556 283.3684 58889 290.8 8888.8889 291.2526 43333 293.2771 138890 294.6 5555.5556 295.025 3333.3333 295.2 3333.3333 300.8 34444 301 15556 301.2357 63333 309.3125 32222 311.2746 1097800 319.2532 246670 335.2 5555.5556 337.2857 465560 355.3408 1663300 END IONS BEGIN IONS SPECTRUMID=951 NAME=13S-HOTrE(gamma) (LMFA02000173) SMILES=C(=C/C/C=C\C=C\[C@@H](O)CCCCC)/CCCCC(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=-20 - -30 RTINSECONDS=18.43 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=5 96.9263 452860 193.0595 1038600 231.2073 227140 275.0785 458570 293.1672 3661400 END IONS BEGIN IONS SPECTRUMID=952 NAME=(+/-)-13-HDoHE (LMFA04000029) SMILES=C(CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.37 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=75 59.1 3600 59.3 2800 68.8 2400 93.2 2400 95 3600 107.1 2800 109 2800 109.3 2800 112.5 3200 117 2800 118.9 2400 121 51600 122.8 4000 132.8 3600 133.3 3600 134.7 4000 135.1 7200 135.3 6000 143 3600 143.3 3600 147.1 4000 149.3 16800 150 5600 151.2 2400 153.1 2400 158.9 6000 160.8 3600 161.3 2800 163 4800 163.3 4000 165.2 5600 172.2 2800 175.3 7200 177.1 18000 178.8 4800 179.1 4000 186.8 2400 187.3 2400 189 13200 190.6 2400 190.8 2400 191.2 4000 192.9 216800 201.2 12400 203.2 9600 214.8 3200 217 3600 218.9 3200 221.2 68800 221.7 6400 222.2 7200 227 14400 235.2 2400 237.2 3200 239.2 4400 243.1 2800 245 2400 245.2 2400 246.9 4800 247.1 2400 254.8 2800 259.2 3200 261 7200 262.8 2800 263 4400 263.3 2800 271 2400 281.3 66000 283 7200 294.7 2800 299.3 10000 303 8400 322.9 13600 325.2 18400 343.2 29600 END IONS BEGIN IONS SPECTRUMID=953 NAME=Coriolic acid (LMFA02000154) SMILES=C(CCCCCCC(=O)O)/C=C\C=C\C(O)CCCCC FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=20.2 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=4 195.0241 675000 213.0304 242500 277.1604 992500 295.1949 3085000 END IONS BEGIN IONS SPECTRUMID=954 NAME=13-HOTrE (LMFA02000029) SMILES=C(CCCCCCC/C=C\C=C\C(O)C/C=C\CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+ ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.08 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=10 193.0486 148000 195.0415 419000 196.1037 139000 220.9704 80000 223.0233 244000 224.0965 191000 249.1373 414000 273.1196 116000 275.1262 332000 293.1973 1616000 END IONS BEGIN IONS SPECTRUMID=955 NAME=13-Oxo-ODE (LMFA02000016) SMILES=C(CCCCCCC/C=C\C=C\C(=O)CCCCC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.11 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=2 249.1753 367140 293.1973 5692900 END IONS BEGIN IONS SPECTRUMID=956 NAME=13-oxo-OTrE (LMFA02000028) SMILES=C(CCCCCCC/C=C\C=C\C(=O)C/C=C\CC)(=O)O FORMULA=C18H28O3 INCHI=InChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+ ADDUCT=[M-H]- PEPMASS=291.1966 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.98 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=8 111.0121 1344400 167.0532 1874400 177.026 1327800 179.0203 2410000 195.0771 7058900 247.1452 2690000 273.1484 964440 291.1557 11132000 END IONS BEGIN IONS SPECTRUMID=957 NAME=(+/-)14(15)-EpEDE (LMFA03000037) SMILES=C(CCCCCC/C=C\C/C=C\CC1OC1CCCCC)(=O)O FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6,10,13,18-19H,2-3,5,7-9,11-12,14-17H2,1H3,(H,21,22)/b6-4-,13-10- ADDUCT=[M-H]- PEPMASS=321.2435 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.93 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=15 205.2 8000 209.0956 220000 221.1132 596000 253.1 20000 255.2 10000 259.37 28000 265.1 8000 272.9 26000 280.8 50000 293 18000 300.7471 56000 301.0278 38000 301.5 8000 303.1633 352000 321.2015 766000 END IONS BEGIN IONS SPECTRUMID=990 NAME=18-hydroxy-18-oxo-dinorleukotriene B4 (LMFA01170145) SMILES=C(/C=C\CCC(O)=O)[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O FORMULA=C18H26O6 INCHI=InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24)/b2-1+,6-3-,9-4+,10-5-/t15-,16+/m0/s1 ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=4.66 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=109 59.1 2941.1765 107.2 2352.9412 108.2 4705.8824 110.9 2352.9412 111.2 1764.7059 112.6 5882.3529 113.2 3529.4118 115 6470.5882 121.3 1764.7059 122.9 1764.7059 128.8 5882.3529 129.2 5882.3529 133.3 2352.9412 135.1 2352.9412 136.9 2352.9412 140.7 3529.4118 141.1 7058.8235 141.3 4117.6471 150.6 1764.7059 151.3 1764.7059 152.4 2352.9412 153 4117.6471 155.1 3529.4118 159 2352.9412 161.1 11765 161.3 7647.0588 162 1764.7059 163.2 2941.1765 166.7 1764.7059 172.9 3529.4118 173.1 1764.7059 174.8 2352.9412 176.4 2941.1765 176.9 8823.5294 179 23529 180.7 1764.7059 181.1 2352.9412 181.3 1764.7059 183 2352.9412 187 1764.7059 187.3 2352.9412 189.1 1764.7059 190.9 2352.9412 192.8 5882.3529 194.9 20588 200.6 1764.7059 200.9 1764.7059 201.2 2352.9412 202.7 4117.6471 202.9 4705.8824 203.1 5294.1176 204.7 6470.5882 205 7647.0588 205.4 5882.3529 206.1 8823.5294 206.8 1764.7059 207.1 3529.4118 207.4 3529.4118 209.4 1764.7059 212.9 4705.8824 213.3 2941.1765 214.9 1764.7059 215.4 1764.7059 217 12353 219.1 3529.4118 220.9 7647.0588 221.5 2352.9412 222.7 4117.6471 223.1 2352.9412 223.3 1764.7059 230.7 2352.9412 231.1 9411.7647 232.7 4117.6471 235.1 2352.9412 237 3529.4118 239 2352.9412 247.1 4705.8824 253 2352.9412 255 13529 256.9 7647.0588 257.1 9411.7647 257.4 11176 259 4117.6471 259.4 3529.4118 260.5 3529.4118 260.9 2352.9412 263.1 2352.9412 265.2 2352.9412 269.1 1764.7059 272.9 2352.9412 273.1 2352.9412 274.4 1764.7059 275.2 34706 276.9 15294 277.4 4705.8824 277.7 2941.1765 282.6 4117.6471 283 2352.9412 292.3 1764.7059 293.1 14118 294.3 2941.1765 294.7 8235.2941 301.4 7058.8235 304.8 4705.8824 317.1 1764.7059 319.3 37647 322.6 2352.9412 336.3 3529.4118 337.2 149410 END IONS BEGIN IONS SPECTRUMID=958 NAME=14(15)-EpETE (LMFA03000003) SMILES=C(CCC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,12-3-,13-10- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.7 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=133 56.8 1935.4839 57 4193.5484 59 14516 71 2258.0645 80.7 2903.2258 81 3548.3871 82.8 3225.8065 83.3 1612.9032 92.7 3225.8065 95.1 3870.9677 97.2 5161.2903 107.3 9354.8387 108.6 2258.0645 108.9 9677.4194 110.9 8709.6774 112.8 2258.0645 112.8 2258.0645 113.1 2903.2258 113.4 1935.4839 116.8 1935.4839 118.9 1935.4839 121 18065 122.6 2903.2258 123 3548.3871 123.3 4193.5484 125.2 7419.3548 127 1935.4839 130.6 1612.9032 130.9 2903.2258 132.9 4516.129 133.2 1935.4839 134.6 1935.4839 134.9 6451.6129 136.9 5483.871 137.3 3548.3871 139 1935.4839 140.3 1935.4839 141 20968 142.7 1612.9032 143 1612.9032 143.2 1935.4839 147 9354.8387 147.4 9677.4194 149.2 10323 151.1 2580.6452 153.2 2258.0645 154.6 1935.4839 156.9 1612.9032 157.2 1935.4839 158.7 3870.9677 159.1 2580.6452 159.3 1935.4839 160.9 5161.2903 163 15161 165 2580.6452 165.3 1612.9032 167.1 4516.129 169.1 1935.4839 171.3 1612.9032 173 2903.2258 175.2 31613 175.8 3870.9677 176.1 4193.5484 176.7 4193.5484 177.4 5161.2903 179.2 4838.7097 180.9 6129.0323 181.2 2580.6452 184.7 1935.4839 186.7 2580.6452 186.9 2258.0645 187.2 1612.9032 189.2 8709.6774 191.2 18387 193.1 10000 194.9 2258.0645 201.1 16774 202.9 13871 205.2 7419.3548 207.2 158060 208.9 2258.0645 209.3 1612.9032 210.9 1612.9032 211.2 1612.9032 212.8 5483.871 214.6 1935.4839 215 2258.0645 215.3 1612.9032 216.8 4516.129 217.3 6774.1935 218.9 61935 220.1 10000 220.6 5806.4516 221 11613 221.4 12258 226.8 1612.9032 227.1 2903.2258 227.3 2258.0645 228.5 2258.0645 229.2 4838.7097 231.1 3548.3871 232.6 3548.3871 233.1 6129.0323 234.9 74516 236.9 2258.0645 237.2 1935.4839 243 2580.6452 243.3 2580.6452 245.2 1612.9032 246.8 10645 247.3 11290 248.1 34194 248.7 5483.871 248.9 2903.2258 249.2 2903.2258 253 2903.2258 255.3 48387 257 8387.0968 266.8 2580.6452 268.6 1612.9032 268.8 2258.0645 269.2 2580.6452 273.1 13548 277.1 10968 280.9 1612.9032 281.2 1612.9032 285.1 1612.9032 289 2258.0645 289 2258.0645 289.2 4838.7097 296.8 9677.4194 299.3 20645 317.3 55806 END IONS BEGIN IONS SPECTRUMID=959 NAME=(+/-)14,15-EpETrE (LMFA03080005) SMILES=C(/C=C\C/C=C\CCCC(=O)O)/C=C\CC1OC1CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=114 57.0143 12273 58.9377 83636 66.9 7272.7273 67.1 4090.9091 67.3 7727.2727 70.84 2727.2727 71.0583 10000 80.8707 35000 83 11818 93.0156 29545 95.0969 26364 96.8 10455 97.0083 10455 97.28 3636.3636 99.0353 98182 104.8 6363.6364 107.0324 69545 108.9 19091 109.2 3181.8182 113.0478 444090 116.6 5000 116.9821 31364 119.03 6363.6364 119.2818 14091 121.0129 340000 123.0813 34545 126.9333 40000 129.0618 51818 133.0214 25455 134.8 5000 135.081 13636 135.3 13636 136.8 8181.8182 136.9937 15000 137.2727 7272.7273 139.18 62273 140.8509 89091 142.7 5454.5455 143.075 18636 147.0571 72273 149.0508 133640 151.0538 77727 153 3181.8182 153.24 2727.2727 154.6542 27727 154.9 10909 159.0857 9545.4545 160.9 15455 161.2923 40455 163.0967 98636 165.0056 30909 166.6 7272.7273 167.0746 49091 169 6818.1818 172.7 4090.9091 173.0333 6363.6364 175.0991 1171800 177.1145 100000 179.0231 32727 180.8 11364 181.12 37727 182.9705 25909 186.725 7272.7273 189.02 96364 190.7346 10000 191.1518 47273 193.078 190000 195.1071 21364 200.9421 50909 202.4 3181.8182 203.1065 424550 205.0178 169090 207.1114 225000 211.1167 8181.8182 214.9484 40455 217.0143 11364 217.26 2727.2727 219.1063 1772700 221.1005 226360 222.7 6363.6364 223.114 30909 229.0029 42273 230.9 13182 233.0273 29091 233.3 2727.2727 235.0368 25455 236.9057 254550 238.9967 25000 241.225 13182 245.2667 10909 246.8 4090.9091 247.1867 7727.2727 248.1333 24091 250.9182 16364 252.6 2727.2727 255.0568 45455 257.1944 1351400 258.5 3636.3636 258.8565 41818 259.9 3636.3636 270.5 3636.3636 271.075 24545 272.9333 5000 273.265 14091 275.202 258180 278.9797 125910 283.1957 39091 290.7 7272.7273 290.9 12273 291.1 22273 291.3667 10455 299.089 147270 301.1824 1023200 319.1789 1336800 END IONS BEGIN IONS SPECTRUMID=960 NAME=14,15-DiHETE (LMFA03060077) SMILES=C(CCC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,12-3-,13-10- ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=14.76 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=22 112.9 7941.1765 129.3 39412 163.2 14412 175 8235.2941 189.3 5588.2353 193 5294.1176 195 7058.8235 201.3 7352.9412 207.2 481760 219.1 37941 233 6470.5882 237.1 44706 255.1 21765 257.2 32059 275.1 5588.2353 277 11176 296.9 8823.5294 301.3 38529 317.1 16471 319.2 61176 335.3 5882.3529 337.4 255880 END IONS BEGIN IONS SPECTRUMID=961 NAME=(+/-)14,15-DiHETrE (LMFA03050010) SMILES=C(/C=C\C/C=C\CCCC(=O)O)/C=C\CC(O)C(O)CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=16.44 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=32 127.2 18387 139.1 6774.1935 162.9 9677.4194 175.3 5806.4516 177.1 16774 189.1 5806.4516 193 8709.6774 201 9032.2581 203.1 18387 205.2 5161.2903 207.1 474520 209.2 5806.4516 216.9 6451.6129 219.2 28710 221.1 9032.2581 230.9 4838.7097 234.7 5161.2903 237.1 40323 246.9 13548 247.4 11290 248.2 37097 252.6 5483.871 253.1 6774.1935 255.1 21613 265.1 26452 273.3 9677.4194 275 10000 295 13226 299.1 21613 315.1 9677.4194 317.2 43226 335.2 221290 END IONS BEGIN IONS SPECTRUMID=962 NAME=(+/-)-14-HDoHE (LMFA04000030) SMILES=C(CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.59 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=25 160.8 5000 179.1 1904.7619 184.7536 5238.0952 185.1 3333.3333 199.8 3333.3333 204.8667 11667 205.3 5238.0952 214.7 3333.3333 226.6 5000 226.8 1904.7619 233 3333.3333 233.9 3333.3333 254.9 3333.3333 260.6 2142.8571 261.1938 3571.4286 262.2 3571.4286 282.6 3333.3333 282.8 2380.9524 299.4 8333.3333 302.7773 12143 303.2 16667 311.8 3571.4286 325.5 3333.3333 343 26190 343.3 15476 END IONS BEGIN IONS SPECTRUMID=963 NAME=alpha-15(16)-EpODE (LMFA02000041) SMILES=C(CCCCCCC/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/b6-4-,12-10- ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=20.83 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=15 193.0182 77778 193.3276 87778 208.9 51111 210.9154 46667 221.1295 157780 223.2902 268890 231.1261 97778 232.7 21111 233.1231 53333 235.1016 1342200 236.0954 64444 249.1163 171110 272.9526 102220 275.1851 1103300 293.1713 1390000 END IONS BEGIN IONS SPECTRUMID=1015 NAME=5S,6R-DiHETE (LMFA03060017) SMILES=C(/C=C\CCCCC)/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.03 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=104 59 10667 69.1 7666.6667 70.9 5000 71.1 4000 73.1 2000 82.7 2000 83.2 2000 95.1 2000 96.9 2666.6667 98.7 3000 99.2 3333.3333 108.8 3333.3333 109.2 2666.6667 111.2 2000 113.2 2666.6667 114.9 160000 123.1 1666.6667 126.9 2000 129.2 9000 135 2000 137.2 7333.3333 141 2333.3333 142.8 2000 143.1 1666.6667 143.7 3333.3333 144.3 5000 144.8 64000 149.3 2000 153.1 7000 154.9 2333.3333 155.4 1666.6667 156.9 1666.6667 158.6 2333.3333 158.9 5333.3333 159.4 1666.6667 163.2 19333 164.7 3333.3333 165 4000 166.9 3000 167.1 4666.6667 170.5 2333.3333 170.7 5666.6667 171.2 4666.6667 174.9 2333.3333 175.1 2333.3333 175.4 1666.6667 176.8 14333 178.9 3000 181.1 2333.3333 182.7 2000 187 1666.6667 189.2 26333 190.8 4000 192.8 6333.3333 201.2 11333 202.9 10000 204.9 1666.6667 205.2 1666.6667 206.9 1666.6667 207.3 1666.6667 209.1 3000 210.8 2666.6667 215.1 2333.3333 216.6 2333.3333 217.1 7333.3333 219.1 44667 226.9 1666.6667 227.1 1666.6667 228.7 2000 229 1666.6667 231 5333.3333 235 2000 235.3 2000 237.1 1666.6667 239.1 2666.6667 239.3 1666.6667 245.3 4333.3333 248.5 1666.6667 249.1 3666.6667 250.2 3000 251.3 2000 252.3 1666.6667 253 8333.3333 253.3 6666.6667 255.3 9666.6667 256.9 2000 257.3 1666.6667 263.3 3666.6667 264.7 1666.6667 264.9 1666.6667 267 3666.6667 271.1 3666.6667 273 36000 274.9 7666.6667 276.1 1666.6667 286.8 2666.6667 291.4 5000 295.1 8333.3333 299 5333.3333 299.4 4333.3333 305 1666.6667 315 6666.6667 317.3 51333 335.2 24333 END IONS BEGIN IONS SPECTRUMID=984 NAME=17(RS)-10-epi-SC-D15-11-dihomo-IsoF (LMFA04020529) SMILES=C(CCCCC/C=C\C[C@@H](O)[C@@H]1C[C@H](O)[C@H](/C=C/C(O)CCCCC)O1)(=O)O FORMULA=C22H38O6 INCHI=InChI=1S/C22H38O6/c1-2-3-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20+,21+/m1/s1 ADDUCT=[M-H]- PEPMASS=397.2590 COLLISION_ENERGY=-20 - -30 RTINSECONDS=11.85 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=112 58.8 1476.1905 59.1 2857.1429 95 1428.5714 97 3523.8095 112.7 5428.5714 113 4666.6667 136.9 3571.4286 139.1 1428.5714 141 857.1429 149.2 1428.5714 154.8167 10810 155.1591 16476 155.4 4333.3333 156.8 2190.4762 160.5 1428.5714 160.9 2142.8571 164.6 1428.5714 165.1 2857.1429 167.1 761.9048 170.7 1428.5714 171.2 2190.4762 172.9 3904.7619 173.25 2904.7619 174.9 1476.1905 176.6 2190.4762 179 1428.5714 181 1428.5714 183.2 2142.8571 185.2938 1428.5714 187.2 1428.5714 188.9 3571.4286 192.7 2190.4762 193.0506 7904.7619 193.3 2142.8571 193.5 2142.8571 195.2 1428.5714 196 1428.5714 197.1 2285.7143 203.025 2190.4762 204.8 2904.7619 205 2857.1429 208.7 6000 210.7 4285.7143 211.2 3571.4286 213 7142.8571 214.7 1428.5714 217 4380.9524 217.2 5904.7619 219.3 1428.5714 220.4 2142.8571 221.0684 107330 221.7 1428.5714 222.8 761.9048 225.1 761.9048 227.1 2904.7619 228.8 3619.0476 230.7 761.9048 231.7 761.9048 232.5 3809.5238 233.3 4095.2381 234.1 2142.8571 238.7 2952.381 239 5714.2857 239.4 5714.2857 239.7 2857.1429 240.1 809.5238 244.9 2190.4762 245.1 904.7619 248.6 2285.7143 249.2 2142.8571 252.8 2904.7619 253 2428.5714 256 1428.5714 256.3 714.2857 259.2 1476.1905 260.95 1428.5714 261.3 1428.5714 262.85 714.2857 263.3467 761.9048 267.7 2142.8571 268.3 2142.8571 268.6 4333.3333 269.5 714.2857 271.1983 7190.4762 271.7 1666.6667 272.6 5047.619 273.0362 7000 279.1949 3714.2857 281.3 1476.1905 288.8 1476.1905 290.6 2904.7619 292.6775 1714.2857 293.1 3714.2857 297.1 2333.3333 303.1 1428.5714 312.8478 3761.9048 314.8 2904.7619 315.9 2238.0952 317.4 1476.1905 329.1 1428.5714 333 809.5238 336.4 809.5238 337.2 4761.9048 338.3 1428.5714 357 1428.5714 361 2857.1429 361.3 1428.5714 379.2 11476 379.4 5000 396.5 1428.5714 397.2135 194140 397.4899 244190 END IONS BEGIN IONS SPECTRUMID=964 NAME=15-deoxy-delta-12,14-PGJ2-d4 (LMFA03010250) SMILES=C1(=C/C=C/CCCCC)\C(=O)C=C[C@@H]\1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H24D4O3 INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1/i8D2,11D2 ADDUCT=[M-H]- PEPMASS=319.2217 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.5 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=34 58.9841 30455 116.939 20000 140.9125 51818 160.9188 141140 176.9073 132950 179.1 4318.1818 192.9222 29318 194.8824 24545 203.0195 108640 204.1268 23409 214.9233 44773 217.0051 40227 217.9833 16818 218.2 7727.2727 219.0226 32955 220.9385 27727 228.9 10455 230.8 9318.1818 231.1571 11818 232.9625 24773 234.6235 11591 234.9444 16591 236.9235 254320 238.9389 22500 245.2049 32273 255.12 27500 258.9548 64773 270.9105 20909 275.1982 2210700 278.9281 106820 298.9939 113860 300.6 5909.0909 301.1747 55682 319.1425 509550 END IONS BEGIN IONS SPECTRUMID=965 NAME=15-deoxy-delta-12,14-PGJ2 (LMFA03010021) SMILES=C1(=C/C=C/CCCCC)\C(=O)C=C[C@@H]\1C/C=C\CCCC(=O)O FORMULA=C20H28O3 INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=315.1966 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.55 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=15 157.9534 82727 160.0127 54242 188.9924 83333 203.1038 406970 217.0921 248790 229.0351 62727 232.9165 250610 243.1138 97879 252.9133 16970 255.0272 131820 269.1433 38182 271.1454 5848200 294.927 84848 297.157 121520 315.1161 864850 END IONS BEGIN IONS SPECTRUMID=966 NAME=8-iso-PGF1alpha (LMFA03010258) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@H]1CCCCCCC(=O)O FORMULA=C20H36O5 INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=355.2490 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.02 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=37 112.8 5925.9259 166.8 2962.963 182.7 2962.963 190.7 4814.8148 193 4444.4444 194.8 4814.8148 197.2 3333.3333 209 4444.4444 209.2 5555.5556 211.1 26296 212.5 2962.963 212.9 3703.7037 213.2 2962.963 219.2 16667 221.2 3333.3333 231.2 2962.963 237.2 43333 249.3 7407.4074 255 6666.6667 255 6666.6667 255.3 9629.6296 257.1 5185.1852 263 9629.6296 265.1 21481 272.8 4074.0741 275.2 26296 283.1 7777.7778 291 14815 293.2 168520 295 5555.5556 300.5 4814.8148 301.2 67407 311.4 277410 317.4 3333.3333 319.1 45556 337.1 17037 355.3 146300 END IONS BEGIN IONS SPECTRUMID=967 NAME=8-isoPGF2alpha (LMFA03110001) SMILES=C([C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)/C=C\CCCC(O)=O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=-15 - -35 RTINSECONDS=8.05 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=125 98.6 1111.1111 110.5 1111.1111 110.8 1111.1111 111.2 1851.8519 113 4074.0741 116.7 1481.4815 118.9 1481.4815 123 1111.1111 134.7 1111.1111 135.2 1111.1111 136.8 1851.8519 137.3 1481.4815 139.2 1111.1111 146.7 2592.5926 148.9 1111.1111 150.9 1851.8519 153 1111.1111 162.9 1111.1111 164.8 6666.6667 165.1 5185.1852 165.3 5555.5556 166.8 2222.2222 167.3 1481.4815 168.8 1111.1111 169.2 1481.4815 171.1 8518.5185 173 8518.5185 174.9 1111.1111 177.2 20741 178.8 2962.963 179.1 3333.3333 179.3 3333.3333 180.8 5925.9259 181.2 6296.2963 182.9 2962.963 183.2 4074.0741 183.9 1111.1111 184.9 2222.2222 185.1 1481.4815 185.4 1851.8519 187.1 1111.1111 188.9 3333.3333 189.3 1481.4815 191.1 13333 193.1 32593 194.8 32593 196.1 1111.1111 196.6 1111.1111 197.1 1481.4815 199.1 1481.4815 200.6 2592.5926 201.2 4444.4444 202.6 1111.1111 203 2222.2222 204.4 1111.1111 204.8 2592.5926 205.1 2222.2222 206.6 2222.2222 207.3 2962.963 209.2 30741 210.9 12222 217.1 24815 218.3 1111.1111 218.9 17037 220.9 13333 223.2 1111.1111 226.7 1111.1111 227 2222.2222 227.4 1851.8519 229.1 10741 229.3 7407.4074 231.1 1481.4815 232.8 2592.5926 233 1851.8519 235 43704 236.6 2222.2222 237 4444.4444 237.4 4814.8148 238 1111.1111 242.8 1481.4815 243.2 2592.5926 245 3333.3333 247.2 65556 248.8 4814.8148 249.3 2592.5926 250.5 3333.3333 250.9 2962.963 252.2 1481.4815 252.8 7777.7778 253.4 7777.7778 255.4 24815 261.1 3333.3333 261.4 3333.3333 263.4 30741 264.5 1851.8519 265.2 8518.5185 266.7 1481.4815 267.1 1111.1111 268.5 1111.1111 268.7 1111.1111 269 1111.1111 269.2 1481.4815 270.6 5185.1852 271.1 9259.2593 273.3 51481 274.8 1111.1111 275.1 2962.963 278.9 4814.8148 281 13333 289.3 10741 291.1 88889 292.7 22593 295.2 1111.1111 299.3 24815 305.1 1111.1111 307.1 1111.1111 309.3 95926 310.6 4814.8148 310.9 2962.963 311.3 2592.5926 313.1 1851.8519 315.1 2592.5926 317.4 21852 335.1 10000 353 96667 END IONS BEGIN IONS SPECTRUMID=968 NAME=8-iso-PGF3alpha (LMFA03110007) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-20 - -30 RTINSECONDS=6.89 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=72 83.1 10000 110.8 20000 111 10000 113.2 5714.2857 118.9333 5714.2857 123 8571.4286 135.2 5714.2857 137.01 35714 145 7142.8571 161 5714.2857 162.9875 22857 165.0059 62857 168.9 12857 170.9972 184290 173.1303 80000 174.6 5714.2857 174.9333 20000 175.36 11429 176.9 5714.2857 178.6 18571 179.05 10000 180.5 7142.8571 181.0744 84286 182.7 5714.2857 183.1714 21429 186.8 5714.2857 191.0136 257140 192.9741 470000 194.8 5714.2857 198.9 18571 200.775 14286 201.4 11429 207.05 35714 208.9662 480000 211.1 5714.2857 215 7142.8571 217.0618 228570 218.996 415710 220.98 61429 221.3 80000 227.0967 95714 233.1 5714.2857 235.0635 235710 237.2 5714.2857 237.9021 100000 238.3462 34286 243.0375 10000 245.1354 535710 246.8 5714.2857 249.2 18571 252.8167 28571 253.1746 168570 259 5714.2857 260.7 11429 261.0846 80000 263.2333 45714 263.98 22857 270.9889 154290 279.15 41429 287.0333 5714.2857 289.1196 194290 290.9875 21429 291.2 5714.2857 297.1727 44286 297.5 5714.2857 307.0955 354290 314.9 7142.8571 315.1 11429 315.3 7142.8571 333.0333 12857 333.4143 22857 351.3193 284290 END IONS BEGIN IONS SPECTRUMID=969 NAME=(+/-)-15-HEPE (LMFA03070032) SMILES=C(CCC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.9 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=101 59.1 8437.5 67.3 1875 92.8 2187.5 93.2 2500 95.1 1875 96.5 1875 96.8 4062.5 97.1 4687.5 106.9 8125 108.8 2812.5 111 4375 112.8 1562.5 113.1 1562.5 115.1 1562.5 117.1 1875 119 1875 121 15000 122.7 2187.5 123.4 1562.5 132.7 3125 133 2812.5 133.3 3437.5 135 1875 137 1875 137.3 2187.5 140.7 14688 142.5 1562.5 142.9 2812.5 147.1 14375 148.9 9062.5 153.1 1562.5 155 1875 159.1 5312.5 161 2500 163 12813 166.7 2500 167.2 2500 168.7 1875 169.1 1562.5 169.3 2500 170.8 1562.5 173.2 2500 174.9 47500 176.1 4375 176.9 4375 179.3 1562.5 181.2 3125 185.2 2187.5 187.1 2500 189 2500 189.2 2500 190.7 12188 193 5000 199 2812.5 201.1 20938 203.3 18438 204.9 5000 205.1 4375 211.1 1562.5 212.4 1875 212.8 5937.5 214.9 2812.5 215.3 1875 216.7 3125 217 3125 217.2 2187.5 219.2 126560 220.2 5625 221.1 11875 226.9 2187.5 227.3 1875 229.2 4375 230.9 2187.5 232.8 4062.5 233.1 3750 235 45313 235.6 1562.5 237 1875 237.3 2500 245 1562.5 247 19063 247.2 15625 248 26563 249.3 3750 252.5 1875 252.5 1875 255.1 74063 256.8 13750 267 1875 268.8 2187.5 269 2187.5 269.2 1562.5 273.2 11875 276.5 3750 277 8750 281.1 1562.5 289.1 2187.5 296.6 6562.5 297.1 11250 299.2 35938 317.2 52500 END IONS BEGIN IONS SPECTRUMID=997 NAME=2,3-dinor-11beta-PGF2alpha (LMFA03010011) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@@H](O)C[C@H](O)[C@@H]1C/C=C\CC(=O)O FORMULA=C18H30O5 INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15+,16-,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=325.2020 COLLISION_ENERGY=-15 - -25 RTINSECONDS=6.32 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=77 59.2 1666.6667 70.8 1333.3333 90.7 22333 91.0712 61333 94.9 1333.3333 96.7 1666.6667 97.0875 3333.3333 99.0432 73000 107.9856 50000 112.8824 19333 113.268 8333.3333 114.8667 2333.3333 118.7 3666.6667 119.1 3000 120.8 1333.3333 121.1 1333.3333 127 1333.3333 134.2 2333.3333 136.9979 52667 138.725 6000 141 5666.6667 145.0305 792000 146.6833 2666.6667 148.8125 4333.3333 150.7667 3333.3333 151.3 1333.3333 153.1067 38000 154.7 1333.3333 160.6583 4666.6667 160.9857 5000 161.2 1666.6667 163.0491 732670 166.85 3333.3333 172.9947 24333 177.2 2666.6667 179.0092 166330 181.113 29667 182.9286 28000 184.8 1333.3333 189.7625 1666.6667 190.2 4333.3333 190.7625 7666.6667 191.3357 9000 192.7 1333.3333 195.2 1666.6667 198.8833 1666.6667 201.1 9000 201.4 4666.6667 204 1333.3333 206.8 2333.3333 207.4 1666.6667 208.3 2000 219.1242 118000 220.6333 2000 220.9 5000 221.1 7000 224.9 1333.3333 226.2 1333.3333 227.1553 246000 230.9191 54667 233.4 2333.3333 237.1201 228000 240.9667 2666.6667 242.9574 91667 245.146 275000 252.9 2000 261.1346 35667 263.3333 36000 264.9651 37333 280.9864 16000 282.9 2000 283.7 1666.6667 284.7833 6666.6667 304.85 4666.6667 305.1167 1666.6667 306.85 8333.3333 325.223 92000 END IONS BEGIN IONS SPECTRUMID=970 NAME=15-HETE (LMFA03060087) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=20.94 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=119 58.9481 38214 67.3 2142.8571 81.125 3571.4286 92.8 5714.2857 94.86 4642.8571 98.7727 8571.4286 99.055 18571 99.3 3214.2857 107 4285.7143 107.2 2500 109 5357.1429 112.4 1428.5714 113.2625 62857 116.5333 2142.8571 116.95 12143 117.2 1785.7143 121.009 111790 123 4642.8571 125.2 1428.5714 127.2333 1428.5714 132.8167 2500 133.1 3214.2857 133.8 1428.5714 136.8143 7500 138.5 1428.5714 138.7 2500 138.96 2142.8571 139.2 1428.5714 141.0063 68214 143.0333 4285.7143 146.9276 13929 147.3 2142.8571 148.9625 31429 150.8955 18929 153 1785.7143 154.6 5357.1429 154.8 10000 155 4285.7143 155.1833 1785.7143 158.9 2142.8571 160.8359 51429 161.2773 6071.4286 163 15357 165 2500 167 2857.1429 167.2125 5357.1429 170.9 1785.7143 172.975 9285.7143 175.0481 590000 176.9853 48929 177.84 5714.2857 178.2333 1428.5714 178.6 1428.5714 179.05 5000 179.4 5000 180.9 1428.5714 182.8 11071 183.18 9285.7143 186.6 2142.8571 187.2 1785.7143 191.2 2857.1429 191.4 2142.8571 192.9068 55357 194.6 4642.8571 194.9545 8214.2857 195.3 1785.7143 200.675 3928.5714 201.16 7500 201.4 1785.7143 203.0932 135000 204.9857 40357 206.9 1785.7143 209.4 1428.5714 210.9889 5000 214.9228 47857 217.0182 6071.4286 217.3 2857.1429 219.0828 1077100 221.0391 33571 222.7 7142.8571 223.3 3571.4286 228.9273 7142.8571 230.8 14286 232.7 5714.2857 233.17 12857 234.9593 26786 236.8905 219290 237.6 1428.5714 238.5 2500 238.7818 10000 239.1 6428.5714 241.0875 4285.7143 245 2142.8571 245.4 1428.5714 246.8333 1428.5714 248.8 5000 250.8125 10000 251.06 4642.8571 252.7 1428.5714 253 1428.5714 254.5 7857.1429 254.7714 3571.4286 255.0643 3928.5714 257.1869 617140 258.9913 35357 260 1428.5714 270.8571 9285.7143 271.1583 2500 271.5 1785.7143 272.925 5000 273.3 2142.8571 275.2195 82500 279.0474 93214 283.0545 12143 299.0203 89286 301.2149 572500 316.9 3214.2857 317.6 1428.5714 319.1561 675000 END IONS BEGIN IONS SPECTRUMID=971 NAME=15-HETrE (LMFA03050026) SMILES=OC(/C=C/C=C\C/C=C\CCCCCCC(=O)O)CCCCC FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+ ADDUCT=[M-H]- PEPMASS=321.2435 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.13 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=17 195.1 10000 205.1 10000 207.2 10000 221.0771 565000 251.1 7500 252.4 7500 261.2 7500 276.925 12500 277.3 7500 280.4 15000 280.925 27500 281.2 12500 293.2 22500 300.6 25000 301 87500 303.3227 242500 321.0122 475000 END IONS BEGIN IONS SPECTRUMID=973 NAME=15-keto-PGE1 (LMFA03010146) SMILES=[C@H]1(/C=C/C(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=10.52 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=15 175.0567 36429 192.869 247140 207.0829 102860 209.0641 377860 218.9938 89286 225.0719 71429 234.9639 90714 237.0614 3987900 246.818 72143 266.975 71429 291.1136 82143 307.1535 116430 315.1619 268570 333.4002 5399300 351.2079 3908600 END IONS BEGIN IONS SPECTRUMID=974 NAME=15-keto-PGE2 (LMFA03010030) SMILES=[C@H]1(/C=C/C(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=349.2020 COLLISION_ENERGY=-15 - -25 RTINSECONDS=10.04 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=94 94.88 17857 109.25 15000 112.9956 455710 126.8765 11429 127.3833 5000 136.6 3571.4286 140.6 4285.7143 140.9286 24286 146.8 3571.4286 158.8778 17857 159.2 4285.7143 160.9868 305710 162.95 13571 163.3 5000 173.0347 508570 174.7 4285.7143 176.7 3571.4286 179.0486 115000 181.1 4285.7143 185 5714.2857 187.076 29286 189.1056 157860 191 70000 191.4 6428.5714 200.7 6428.5714 202.1 80000 203.1 7857.1429 203.7 7857.1429 204.1667 19286 204.9583 80714 205.8957 48571 206.2 26429 206.6905 29286 207.1197 147140 211.1444 26429 214.98 7142.8571 215.45 8571.4286 216.016 64286 217.0722 224290 219.07 30000 220.6 3571.4286 221.1 4285.7143 221.8 4285.7143 221.9778 7857.1429 223.083 307140 224.9708 42857 228.8 5000 230.8 7857.1429 231.1167 12857 231.9462 32143 232.4 21429 233.0054 218570 235.0393 2244300 243.1 4285.7143 245.075 69286 246.9 5000 247.1 4285.7143 249.0125 17143 251.0789 253570 258.1 12143 259.2 15000 261.2 4285.7143 265.0324 34286 266.9923 30714 267.8 5714.2857 268.5 10000 269.1133 222860 270.8 5000 271.08 15714 271.4 3571.4286 279 5000 279.3 5000 283.1 6428.5714 284.8 12857 285 4285.7143 285.2 4285.7143 285.4 5000 287.1725 1512100 289.0792 94286 301.9 4285.7143 302.9 8571.4286 303.1462 20000 304.65 16429 305.1467 65714 306.8167 3571.4286 307.4 6428.5714 309.19 17857 313.1563 205000 321.0177 19286 328.4 3571.4286 328.74 6428.5714 329.1636 18571 331.1287 1520700 349.217 1410700 END IONS BEGIN IONS SPECTRUMID=975 NAME=15-keto-PGF2alpha (LMFA03010026) SMILES=[C@H]1(/C=C/C(=O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.69 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=72 112.9 20769 113.1 29231 113.4 7692.3077 157.08 20769 168.9917 61538 170.9 12308 173.0556 29231 173.4 8461.5385 174.7 5384.6154 177.075 121540 184.9 7692.3077 185.2 5384.6154 185.4 7692.3077 187.1 6923.0769 188.94 6153.8462 191.1741 90769 192.8636 353850 194.948 23846 197.1 6153.8462 200.5 18462 200.8135 73077 201.2528 139230 202.5 3846.1538 204.7 3846.1538 206.7 5384.6154 206.9 3846.1538 207.1 10769 208.5 13077 208.8756 54615 211.1 5384.6154 214.9167 9230.7692 217.0744 266150 219.0434 1803100 223.1 3846.1538 226.6 11538 226.8 14615 227.0889 13846 235.0265 211540 237.2 4615.3846 244.8167 13846 245.35 3846.1538 246.5 13077 247 80000 249.225 5384.6154 253.0792 66154 266.9146 58462 268.6455 10000 269 44615 269.2583 72308 270.0125 13077 271.089 287690 272.7 3846.1538 273 6923.0769 273.3 4615.3846 278.6 6153.8462 279.1703 116920 289.162 1612300 290.5 6923.0769 290.9391 49231 291.5 9230.7692 297.2358 195380 305.35 30000 306.6 14615 307.1947 203080 310.8 15385 311 7692.3077 315.1633 2780800 330.9 12308 331.16 12308 333.229 360770 350.7 10769 351.0706 58462 END IONS BEGIN IONS SPECTRUMID=976 NAME=8-iso-15-keto-PGF2alpha (LMFA03110005) SMILES=[C@H]1(/C=C/C(=O)CCCCC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.68 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=31 112.8778 28438 169.015 39688 173.1132 28750 177.0652 104690 185.0783 29375 187.1 5312.5 191.0449 60000 192.9086 155310 200.9756 85625 207.1545 12188 208.9244 116880 217.0557 331880 219.0449 1388800 235.1483 141880 245.2538 15313 246.7818 28125 248.7684 38125 253.0832 54063 266.6 8437.5 269 56250 271.1546 209380 279.1872 94063 289.1464 1391900 290.82 53125 297.2651 147500 304.9375 9062.5 305.2467 15938 307.0761 183440 315.1649 2873100 333.1749 315000 351.1128 86875 END IONS BEGIN IONS SPECTRUMID=977 NAME=15-Oxo-ETE (LMFA03060051) SMILES=C(/C/C=C\C=C\C(=O)CCCCC)=C/C/C=C\CCCC(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.63 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=69 57 2666.6667 58.9 9666.6667 59.2 12000 67.2 3333.3333 93.1 13667 97 3333.3333 107.1 63000 112.9 217000 121.1 28333 126.8 3666.6667 132.7 3666.6667 132.9 5666.6667 133.2 4666.6667 134.9 3000 139.1 52667 141.1 21000 147 61333 151 5000 153.2 10333 159.2 13333 162.9 6666.6667 164.9 23667 166.8 2666.6667 173 3333.3333 175.1 17333 175.7 6666.6667 175.9 3000 177.2 11333 177.9 4000 178.4 4333.3333 178.9 7333.3333 180.8 3000 185.2 2333.3333 187 2666.6667 188.8 3000 189.1 2666.6667 191 27667 193 5000 194.7 2333.3333 195 2666.6667 200.9 6666.6667 203 37333 212.7 4000 213.2 3333.3333 214.9 2333.3333 215.1 2333.3333 215.5 2333.3333 216.6 2333.3333 217.1 4000 217.4 3333.3333 219 51667 228.9 2333.3333 231 3333.3333 233.2 4666.6667 234.8 56000 239.2 8666.6667 245.2 11333 249.2 3666.6667 253 2666.6667 255 5333.3333 257.1 12000 266.7 2333.3333 269.1 2666.6667 273.2 169000 277 8000 281.2 3333.3333 296.9 11000 299.3 18667 317.2 132670 END IONS BEGIN IONS SPECTRUMID=978 NAME=16(17)-EpDPE (LMFA04000037) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.2 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=225 56.6 3500 57.1 1000 57.4 1000 59 6000 64.7 1000 66.8 3000 67.1 3000 67.3 3500 68.7 2000 68.9 3000 69.2 3000 70.8 3000 71.3 3000 72.8 1000 80.9 5000 81.2 6000 82.8 1000 83.1 2000 84.9 2000 85.1 1000 85.3 1000 90.8 2000 91.1 1500 92.9 10000 95 9500 97.2 11500 100.8 1000 104.7 3500 105 3500 107 11500 107.7 1000 108 2000 108.7 7500 109.2 14000 111.1 16000 112.7 1500 113 5000 117 3000 117.2 2500 118.9 6000 119.2 4500 120.7 23000 122.8 9000 123.2 5500 124.9 12500 126.1 1000 127.1 3500 127.4 3000 128.8 1000 130.7 3000 131.1 3500 133 12500 133.9 1000 134.1 4000 135.1 19000 136.8 7500 137.2 8000 138.9 2000 139.1 1500 140.1 1000 140.3 1000 140.9 2500 141.3 2500 142.5 1000 142.9 1500 143.3 3000 144.6 2000 145 2000 145.2 4500 147.1 32000 148.9 8500 150.7 4500 151.3 2500 151.7 3500 151.9 3000 152.4 1500 153.2 2500 154.8 1500 156.6 1500 157 2000 157.6 2000 158 1000 158.2 2000 158.9 5000 159.7 1000 161.1 7500 163 11000 164.7 3500 165.2 4000 165.9 1000 167.1 7000 169.1 3000 171.3 2000 173 17000 175.2 15000 176.8 6000 177.1 6000 177.3 3000 177.7 1500 179.1 5500 180.8 1500 181 3000 181.3 5500 183 1500 183.2 2000 184 1000 184.8 5500 185.2 2500 185.4 2000 186.8 8500 187.1 6500 188.9 38500 190.9 6000 191.3 5500 192.5 1500 192.9 6000 193.3 5500 194.6 2000 195.1 2500 195.3 2500 197.1 1500 197.3 1500 198 1000 198.8 2500 201 64500 202.1 1500 203.2 6500 203.8 2000 204.2 1500 204.4 1000 205 6500 206.8 4000 207 3500 207 3500 209 2000 209.2 1000 210.8 2500 211.2 3000 212.7 2000 214.5 1000 215.1 9500 216.2 1000 216.6 3000 216.8 6000 217.8 1000 218.8 4500 219.3 5000 221 2000 222.6 1000 222.8 1000 223.2 1000 225.1 2500 227.3 15000 229.1 25000 229.7 2000 230.3 3500 231.1 7000 233 93000 234.9 4000 236.7 1000 237 1500 237.2 3000 239 4000 239.3 2000 240.9 1000 242.5 1500 243 4000 243 4000 243.3 5000 245 41500 245.9 4500 246.3 4000 247.2 13000 249 1500 252.4 1000 252.7 2500 253.1 2500 254.5 2000 255.1 8000 256.4 2500 257 2500 257.7 1000 258.7 3000 259.2 3000 261 16000 261.8 1500 262.4 1000 262.9 5000 264.8 1500 265 3000 265.2 3000 268.7 1000 269.1 2500 270.8 1000 271.3 6000 271.5 1000 271.7 1000 272.8 10000 273.2 9000 274.3 38000 275.1 2500 276.4 1000 276.7 1500 277 2000 278.7 2500 279 1500 281.3 51000 283 13000 284.7 1000 285.2 2000 294.7 2000 295 1500 295.2 1500 299.4 22500 302.6 9500 303.1 9000 307.6 1000 308.9 1000 311.3 1000 314.8 2500 315.3 3500 323 10500 325.1 16500 328.2 1000 343.3 42500 END IONS BEGIN IONS SPECTRUMID=979 NAME=16,17-DiHDPE (LMFA04000042) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/b7-5-,8-6-,13-11-,14-3-,15-12- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=17.14 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=50 72.6 3600 73 4800 106.7 3200 113.2 3200 120.8 5600 121 6800 121.3 5200 127.3 17600 134.9 6400 160.9 4800 161.1 4800 163.1 5600 189.1 42000 196.8 3600 197.1 4000 201.2 10000 203.2 8400 205.1 4000 211.3 3200 215 4000 217.1 32400 218.2 5200 218.8 12000 229.2 17200 233.2 282800 235 3600 245.2 20800 247.1 16000 254.9 4800 255.2 4800 256.8 4400 261.2 8000 263 25200 273.2 7600 273.2 7600 273.4 8000 274 32800 276.6 3200 277 3200 278.9 6400 281.4 17600 291.3 34400 299.3 9200 301.1 7200 320.7 4400 321.2 5600 325.3 15200 341 8400 343.3 28000 361.3 199600 END IONS BEGIN IONS SPECTRUMID=981 NAME=(+/-)-16-HDoHE (LMFA04000031) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.1 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=18 178.5 6571.4286 183.5 5428.5714 184.7 4571.4286 189 8000 189.5 8000 200.8 16000 219.1 6000 233.0118 232570 260.6 2571.4286 275.0429 4571.4286 299.4 12000 302.8 4000 303 7142.8571 311.7 5142.8571 325.3 6000 330 4000 342.8 23714 343.0941 72286 END IONS BEGIN IONS SPECTRUMID=982 NAME=16-HETE (LMFA03060105) SMILES=C(CC(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C(O)CCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.76 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=39 58.9154 42286 85.055 27429 99.092 74286 107.1545 27714 109.113 13143 120.94 25429 123.2583 15143 135.0256 144860 140.9159 65714 151.0946 36286 160.9063 99143 163.0636 63143 176.9168 110570 189.1113 892860 191.0756 25714 193.0054 45429 203.1068 240000 207.0714 48571 215.1369 80571 217.0879 44571 219.0667 52000 223.1593 37143 229.01 15143 231.0143 21429 233.0843 2956300 235.0406 67429 236.8934 210290 245.0933 14857 255.0032 33429 257.2097 1262000 258.9339 59429 271.0875 17143 275.1813 134290 278.9148 81429 283.2868 42857 298.975 106570 301.215 2199100 317.1875 11714 319.1797 1635100 END IONS BEGIN IONS SPECTRUMID=983 NAME=17(18)-EpETE (LMFA03000004) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.55 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=194 57 3793.1034 58.6 3264.3678 58.8 6750.9579 59.3 2842.9119 66.7 3793.1034 67.1 3793.1034 68.7 689.6552 69.2 689.6552 70.8 19900 72.6 689.6552 80.6 1379.3103 81 3793.1034 81.3 3226.0536 82.8 1379.3103 83 3793.1034 83.3 1501.9157 84.9 2413.7931 85.1 2068.9655 86.7 1379.3103 87.2 2413.7931 90.9 1379.3103 91.3 1034.4828 92.7 4605.364 92.9 3003.8314 92.9 3003.8314 94.7 5862.069 94.9 4505.7471 94.9 4505.7471 96.9 6329.5019 97.3 4137.931 99.2 1157.0881 104.7 2758.6207 105.1 1379.3103 105.3 1724.1379 106.8 10123 108.7 6206.8966 109.2 6896.5517 110.8 1157.0881 111 1846.7433 111.2 1034.4828 111.2 1034.4828 116.8 1647.5096 117.2 2436.7816 119.1 2881.2261 119.4 1724.1379 121.1 10245 122.8 4827.5862 123.3 2758.6207 124.8 1157.0881 125.2 1724.1379 126.7 689.6552 126.9 689.6552 130.9 2881.2261 131.3 1279.6935 132 689.6552 132.3 812.2605 132.7 5172.4138 133.1 7363.9847 134.3 689.6552 134.9 8275.8621 136.9 3448.2759 137.1 1157.0881 137.4 1379.3103 137.9 689.6552 138.8 1379.3103 139.3 1379.3103 140.6 3440.613 141.1 5003.8314 142.8 2536.3985 143.2 2068.9655 145.2 1379.3103 147 7708.8123 149.1 8521.0728 151.1 1279.6935 151.5 1034.4828 153.1 1647.5096 154.8 1402.2989 156.8 2068.9655 158.8 3785.4406 159.2 1747.1264 159.4 2314.1762 161.2 19778 162 1034.4828 163.1 8865.9004 165 2559.387 166.4 689.6552 166.7 812.2605 167.1 3570.8812 168.9 957.8544 168.9 957.8544 171 1624.5211 172.6 1279.6935 173 4950.1916 174.1 689.6552 174.9 4651.341 175.2 4996.1686 176.1 2283.5249 176.9 5762.4521 178.7 1034.4828 179 2536.3985 179.2 1402.2989 181 8911.8774 182.8 1302.682 183 1846.7433 183.4 689.6552 184.7 2191.5709 185 1180.0766 186.8 3226.0536 187.2 2191.5709 187.4 2413.7931 189.2 8421.4559 190.5 4819.9234 191 6628.3525 192.6 1647.5096 193.2 3593.8697 193.4 1846.7433 195.1 2659.0038 198.7 689.6552 200.9 18966 202.4 689.6552 202.7 2068.9655 203.1 4038.3142 203.4 3793.1034 204.8 2091.954 205.1 812.2605 205.4 2068.9655 206.9 4727.9693 207.3 5639.8467 208 1057.4713 208.7 1724.1379 209.2 934.8659 212.6 1693.4866 212.8 1938.6973 213.3 4229.8851 215.1 59326 217 7042.1456 217.3 4950.1916 218.4 689.6552 219 5984.6743 220.8 7019.1571 221.1 5540.2299 222.8 1402.2989 224.8 1501.9157 226.7 712.6437 227.1 3371.6475 227.5 1846.7433 228.8 6819.9234 229 2804.5977 230.5 934.8659 230.9 3103.4483 233.1 10046 235.1 6888.8889 235.5 957.8544 237.1 1057.4713 238.8 1869.7318 239.2 2091.954 239.5 1379.3103 240.6 1279.6935 240.9 2068.9655 241.3 2659.0038 241.5 1379.3103 242.8 2191.5709 243 2068.9655 243.2 1724.1379 243.4 2068.9655 245.1 8743.295 246.9 4950.1916 247.4 4137.931 255.4 59356 256.5 2973.1801 256.7 919.5402 259.3 40467 260.7 5172.4138 261.4 8620.6897 266.6 812.2605 269 2091.954 270.9 1379.3103 271.1 1724.1379 271.3 1279.6935 273.2 23693 275.3 1379.3103 277.3 2750.9579 279.2 1157.0881 281 2191.5709 281.4 2068.9655 282 689.6552 286.5 689.6552 288.2 3103.4483 289 835.249 297.4 1302.682 299.2 30245 315 1379.3103 315.3 1379.3103 317.2 50092 END IONS BEGIN IONS SPECTRUMID=1014 NAME=5S,15S-DiHETE (LMFA03060010) SMILES=C(O)(=O)CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=14.01 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=10 114.9626 1635600 119.0296 328150 163.1346 179260 173.0633 1694800 201.0895 876300 235.0789 410740 255.1635 1374400 273.1882 303700 317.2019 484810 335.1429 408150 END IONS BEGIN IONS SPECTRUMID=1018 NAME=(+/-)-5-HEPE (LMFA03070027) SMILES=C(CCCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.96 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=88 59.2 20000 67.3 2500 70.9 5312.5 71.2 1875 81 1875 93.1 10000 95.2 3437.5 106.8 2500 107.1 3437.5 108.7 3750 109 4375 109.2 5625 113 2187.5 114.9 166560 116.8 2187.5 117.3 2187.5 119.3 2187.5 120.9 8750 123.3 2812.5 128.8 9375 129.2 6250 130.6 3125 130.8 2187.5 131.4 2187.5 133.1 2500 134.8 4062.5 135.2 5000 140.8 20625 142.7 2187.5 143.1 1875 147 6250 149 10313 152.9 1875 159 5312.5 161 2187.5 163.2 10000 167.1 2812.5 167.3 1875 168.6 2500 172.8 1875 173.2 1875 174.9 6562.5 175.7 3750 176 3437.5 177.2 2500 179 1875 180.8 1875 188.6 2812.5 190.4 1875 190.6 7812.5 191 12188 199.2 2187.5 201.1 47188 203 3125 203.3 4375 212.6 5000 212.9 4687.5 213.2 6875 214.6 2812.5 214.8 3750 215.2 4687.5 216.7 1875 216.9 3125 217.1 3125 221.2 2812.5 227.1 2812.5 229.1 2812.5 230.8 1875 233.1 3750 234.9 50313 237 1875 239.1 1875 244.8 2812.5 245.1 5312.5 249.2 3125 253.1 2500 255.1 88438 257.1 10313 267 1875 269.2 1875 273.1 5312.5 273.5 3437.5 277 8437.5 287.9 1875 297.1 9062.5 297.3 3437.5 299 23438 317.2 37813 END IONS BEGIN IONS SPECTRUMID=985 NAME=(+/-)17-F2t-dihomo-IsoP (LMFA03110360) SMILES=C(CCCCC/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/C(O)CCCCC)(=O)O FORMULA=C22H38O5 INCHI=InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=381.2646 COLLISION_ENERGY=-20 - -30 RTINSECONDS=10.22 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=113 58.5 1388.8889 58.8 1111.1111 59.2 2222.2222 111.2 1111.1111 119 2222.2222 119.2 2500 134.5 1111.1111 136.6 6944.4444 140.7 10833 140.9 3333.3333 152.65 1111.1111 163.5 5277.7778 167.3 2222.2222 179 3333.3333 179.2 2222.2222 180.8 1388.8889 185 3333.3333 185.2 3333.3333 188.8 4166.6667 191 1388.8889 192.7 4166.6667 193 5000 195.2 6666.6667 198.4 4444.4444 198.9333 3333.3333 200.8 11667 201.4 3888.8889 201.8 1111.1111 206.6 4444.4444 206.9 2222.2222 208.9 6666.6667 211.1 6666.6667 212.7 1388.8889 214.5 3333.3333 215.1 3055.5556 216.7 28056 217.4 7500 217.9 1944.4444 218.5625 1388.8889 218.9 5555.5556 219.2 13611 219.475 3333.3333 220.9375 9166.6667 221.3 3888.8889 222.9 3888.8889 225.3 5277.7778 229.2 2222.2222 230.8 1388.8889 231.1 2222.2222 231.45 2500 233.3 3611.1111 234.8 4166.6667 235.2 2222.2222 236.6 5000 237.1335 87500 238.7813 3611.1111 239.1 2500 245.1734 125560 247.2 2222.2222 247.5 2222.2222 254.8909 6944.4444 256.8 6944.4444 257.3694 12500 258.1 2222.2222 260.7 2777.7778 261.3 2222.2222 263.1391 171110 264.9 3333.3333 268.9 1111.1111 272.9187 5833.3333 273.2 2222.2222 274.9235 21111 275.3 5555.5556 275.5 4444.4444 276.5 2222.2222 277 1666.6667 277.3 3333.3333 277.92 2222.2222 279.1 1388.8889 280.5 3611.1111 281.025 22222 281.2 7222.2222 281.5188 3611.1111 282.8 5555.5556 283.2222 31389 289.2 5833.3333 289.5 2222.2222 291.2449 81111 293 2500 294.4 3333.3333 296.78 2500 297.1 2500 298.5 3333.3333 298.8 2777.7778 299.2 6944.4444 299.6 3333.3333 300.95 32222 301.3139 53889 303.2 1388.8889 307 3333.3333 309.1 21389 316.8 6111.1111 317.3 21667 319.2412 372780 320.9 5555.5556 321.0714 2777.7778 327.2064 203330 337.2051 671940 340.9 6666.6667 344.7 14722 345.2161 97778 363.1789 94444 381.2303 433890 END IONS BEGIN IONS SPECTRUMID=986 NAME=17,18-DiHETE (LMFA03060078) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=14.13 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=110 58.9 1500 59.2 4500 86.7 5500 87 7000 89.2 1000 102.9 1000 109.2 1000 112.7 1500 117.1 1500 130.7 1500 141.2 2500 143.9 1500 148.7 1000 154.8 1000 155.2 1000 157.1 14500 158.8 1500 159.1 2000 161.1 1500 162.9 1500 167.3 1000 170.7 2500 171.1 4500 176.9 17500 178.6 1500 180.9 1000 183 1000 184.9 1000 186.9 1500 187.1 3500 189 1500 190.7 1500 191.2 2500 192.3 2500 192.6 5000 192.8 9000 193.2 7500 195.1 1500 198.4 1000 198.7 3000 201 7000 203 8000 204.8 3000 206.7 1000 207 2000 208.8 2000 210.8 1500 211.2 1500 211.4 1000 212.9 2000 215 3000 215.2 5500 216.9 5500 217.4 1000 218.8 1500 221 1500 229.1 2500 230.5 2000 231.1 4000 231.4 2500 232.2 2000 232.8 2000 233.1 2000 234.6 1500 235.2 1000 236.7 2000 240.8 1500 242.9 1000 244.6 3500 245 2000 245.2 4000 247.1 69000 248.8 1500 249.2 5000 250.8 3500 252.9 9500 253.2 5500 253.4 4500 255 8000 255.3 5500 258.9 6000 261.1 1000 263.1 1000 264.9 1500 267.1 5000 269.2 1500 269.4 2000 271 3000 273 3500 274.8 10000 275.4 3000 275.6 1500 276 3500 276.3 4500 277 7000 290.8 2500 291.1 3500 292.9 2000 295 12000 298.8 6500 299.3 8000 299.7 1500 302.7 1000 306.9 1500 307.1 1000 307.8 1000 315 8000 317.1 13000 332.8 2500 335.1 47000 END IONS BEGIN IONS SPECTRUMID=987 NAME=(+/-)-17-HDoHE (LMFA04000032) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.21 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=152 58.6 897.1292 58.8 1351.6746 59.2 1052.6316 67.2 1052.6316 69.1 1124.4019 81.2 2631.5789 82.6 1052.6316 83 1578.9474 91.2 1578.9474 92.6 1052.6316 93.1 2631.5789 93.3 2631.5789 94.7 2631.5789 95.1 669.8565 95.4 2105.2632 97.2 3157.8947 100.2 526.3158 100.7 526.3158 106.5 1578.9474 106.8 1877.9904 107 4210.5263 107.3 1578.9474 109.1 2105.2632 109.4 1578.9474 110.6 2930.622 111.1 3684.2105 112.7 2619.6172 113 1196.1722 114.9 1052.6316 116.6 1638.756 117.1 1495.2153 118.9 2930.622 119.3 2105.2632 121.4 5789.4737 123.2 2631.5789 132.8 4736.8421 133.1 6913.8756 133.8 1578.9474 134.7 4210.5263 135.2 4210.5263 136.8 2631.5789 137 4210.5263 137.4 1052.6316 142.9 2177.0335 143.1 598.0861 145.3 598.0861 146.9 9772.7273 146.9 9772.7273 147.1 10598 147.4 5035.8852 148.8 3157.8947 149.2 2105.2632 150.9 1052.6316 151.3 825.3589 156.5 1578.9474 159.4 825.3589 161.2 1650.7177 162.6 1351.6746 162.9 825.3589 163.2 3157.8947 164.9 526.3158 165.2 1052.6316 166.8 669.8565 167 2631.5789 167.2 3157.8947 172.7 3157.8947 173.4 9473.6842 174.7 1351.6746 175.1 2930.622 175.4 2105.2632 177.1 1351.6746 178.3 1351.6746 179.1 2165.0718 180.9 526.3158 181.2 2404.3062 184.8 1351.6746 185 1650.7177 185.3 1877.9904 186.7 1052.6316 187 2177.0335 188.8 7212.9187 193 1650.7177 193.4 1052.6316 195.6 1052.6316 199.3 526.3158 201.1 50598 203.3 2177.0335 205.1 1124.4019 205.3 3229.6651 206.6 1351.6746 207 1196.1722 212.7 1650.7177 214.6 1877.9904 215.2 2105.2632 216.9 1794.2584 217.9 526.3158 218.9 2320.5742 221.1 1877.9904 221.1 1877.9904 222.9 526.3158 226.7 7368.4211 227.2 10526 228.9 9246.4115 229.4 10000 230.4 526.3158 231 2703.3493 232.7 598.0861 235 598.0861 238.9 1351.6746 239.5 1052.6316 240.2 1052.6316 243.1 1722.488 243.3 2404.3062 245 38493 247.2 7368.4211 252.8 2177.0335 253.4 1877.9904 255 3373.2057 255.2 3002.3923 256.4 1578.9474 257 1351.6746 258.5 1052.6316 258.9 669.8565 259.3 1578.9474 261.4 2248.8038 262.7 2476.0766 263.1 3074.1627 265.3 2105.2632 265.6 1578.9474 273.1 8193.7799 274.2 10526 274.6 2404.3062 275 2177.0335 276.6 897.1292 277.8 526.3158 281.3 34211 282.9 3193.7799 284.9 1052.6316 294.8 1650.7177 299 6531.1005 299.4 7667.4641 301 1877.9904 301.5 1052.6316 307.8 1052.6316 315.1 1877.9904 322.4 1196.1722 324.9 6985.6459 325.1 9090.9091 325.4 10000 343 7763.1579 343.2 9210.5263 343.5 6973.6842 END IONS BEGIN IONS SPECTRUMID=988 NAME=17-HETE (LMFA03060091) SMILES=C(/C/C=C\C/C=C\CC(O)CCC)=C/C/C=C\CCCC(=O)O FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.59 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=44 59 6666.6667 71.2 3939.3939 85.3 3333.3333 140.9 10909 148.9 10303 154.8 3636.3636 161 5757.5758 175.3 5454.5455 176.8 9090.9091 190.8 3333.3333 193.1 6666.6667 194.9 3030.303 195.2 3333.3333 203.3 79697 205 3333.3333 214.9 4848.4848 216.7 2727.2727 217.2 3333.3333 220.9 5151.5152 223.1 2727.2727 229.2 5151.5152 231 3333.3333 233.1 6666.6667 234.8 4242.4242 237.1 25152 238.7 3030.303 239.1 3030.303 245.3 3636.3636 247.2 254850 251 2727.2727 255.1 5454.5455 257.2 40606 258.9 5757.5758 270.8 4242.4242 271.2 2727.2727 273.5 3333.3333 275.3 11212 279 10909 282.9 5151.5152 283.4 3939.3939 299.2 11818 301.2 146060 316.9 3030.303 319.2 173030 END IONS BEGIN IONS SPECTRUMID=989 NAME=17-oxo-DPA (LMFA04000109) SMILES=C(CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11,13,15-16,19H,2,4,9-10,12,14,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,15-3-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.74 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=69 110.8 5000 111.1 6666.6667 137.1 1666.6667 137.3 2500 149 2500 152.9 1666.6667 163.3 1666.6667 165.2 2500 175.2 3333.3333 177 1666.6667 178.5 1231.8841 178.9156 8442.029 180.9 2934.7826 184.95 2500 186.8 2065.2174 191.1 2500 192.9 1666.6667 193.2 4130.4348 195.3 1666.6667 200.6 1630.4348 200.8 1956.5217 201.2 2028.9855 202.9 2463.7681 203.2 1666.6667 205.4 2101.4493 206.925 3731.8841 207.2 1666.6667 207.4 9565.2174 218.99 12029 219.4 4166.6667 221.2324 2898.5507 228.6 2500 229.05 2898.5507 230.5 5000 230.8 10833 231.225 10797 244.7 1195.6522 245.1 9601.4493 247.1993 102390 254.9 6521.7391 255.2096 4927.5362 260.5 2028.9855 260.7 3224.6377 261.5 833.3333 265.4 4565.2174 265.6 3333.3333 271 1231.8841 276.6 4130.4348 277.3 3333.3333 279.0878 4057.971 281 1666.6667 282.4 1666.6667 283.2726 1992.7536 287.9 1666.6667 288.5 1666.6667 294.6 797.1014 297 2500 299.1821 68877 307 1231.8841 307.8 1630.4348 314.5 4492.7536 315.3687 797.1014 322.6 5579.7101 325.1595 52428 328.1477 833.3333 328.3 2065.2174 342.4264 8115.942 342.8 24928 343.1961 272460 END IONS BEGIN IONS SPECTRUMID=991 NAME=(+/-)-18-HEPE (LMFA03070033) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.15 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=149 56.7 1111.1111 57.1 1666.6667 57.3 2222.2222 58.9 9444.4444 66.8 1388.8889 67 1944.4444 67.3 3055.5556 69.2 1111.1111 70.7 4444.4444 71.1 5277.7778 80.8 2500 81.2 3055.5556 83.1 1388.8889 91.1 1111.1111 92.7 4166.6667 93.1 4444.4444 94.7 3333.3333 95.1 3055.5556 96.7 1111.1111 97.2 2777.7778 104.7 1388.8889 105 1388.8889 107.2 6666.6667 108.9 4722.2222 111.2 1111.1111 111.4 1111.1111 112.8 1944.4444 113 1388.8889 113.3 1388.8889 116.8 1666.6667 117 3055.5556 117.2 1111.1111 118.9 3055.5556 120.9 6388.8889 122.7 1666.6667 123 3888.8889 129.2 1111.1111 130.9 3611.1111 132.8 6666.6667 135.1 5277.7778 136.9 1388.8889 139 1666.6667 141.2 18056 143.2 3055.5556 144.8 2222.2222 145 1666.6667 145.4 1388.8889 146.9 4722.2222 147.3 5833.3333 149.2 9166.6667 150.7 1111.1111 152.8 1666.6667 156.9 1944.4444 157.3 1111.1111 159.1 7222.2222 161.1 21111 163.1 11111 164.9 1111.1111 165.3 1111.1111 166.9 2222.2222 167.4 2222.2222 168.9 2500 170.6 1111.1111 171 1111.1111 171.3 1388.8889 173.2 2500 174.5 1666.6667 174.9 4444.4444 175.3 3333.3333 175.5 3055.5556 175.8 4722.2222 176.2 3055.5556 176.7 2777.7778 177.1 3888.8889 177.3 2500 178.7 1388.8889 179.2 1666.6667 181.1 7222.2222 182.9 1666.6667 184.7 1111.1111 184.9 1666.6667 185.1 1666.6667 186.7 1944.4444 187.2 1944.4444 189.1 5555.5556 191.1 10833 192.8 2777.7778 193.2 1944.4444 195.1 1388.8889 195.3 1944.4444 199.1 1111.1111 199.3 1388.8889 201.1 17222 202.9 1666.6667 203.4 1388.8889 204.7 1111.1111 205 1666.6667 207.1 3333.3333 207.3 2500 207.5 1944.4444 208.6 1388.8889 208.8 1944.4444 210.8 1388.8889 211 2777.7778 212.6 2222.2222 212.9 5555.5556 213.3 3333.3333 214 1111.1111 215.1 96111 217 3611.1111 218.7 3055.5556 219.1 5277.7778 221.1 5277.7778 223.2 1111.1111 223.4 1111.1111 226.9 1388.8889 227.1 3888.8889 229.1 3333.3333 230.9 1666.6667 231.3 1111.1111 233.2 8611.1111 234.9 48333 236.8 1111.1111 237.2 2222.2222 239.1 2777.7778 241.3 3333.3333 243.3 1666.6667 245.4 5277.7778 248.7 1944.4444 249.1 2222.2222 253.2 1666.6667 255.2 74167 256.8 8333.3333 259.2 70000 260.6 1111.1111 261.1 5833.3333 266.6 1666.6667 268.9 1944.4444 271.1 1944.4444 271.5 1666.6667 273.1 29444 277.2 6111.1111 281.2 1388.8889 281.4 2222.2222 282.3 1111.1111 289 1111.1111 297 8055.5556 299.1 43333 317.1 57500 END IONS BEGIN IONS SPECTRUMID=992 NAME=18-HETE (LMFA03060092) SMILES=C(/C/C=C\C/C=C\CCC(O)CC)=C/C/C=C\CCCC(=O)O FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.36 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=33 58.8377 32941 134.9773 15882 140.9168 57059 161.04 75588 163.0695 83235 176.9539 79412 189.1545 34412 191.0656 36765 192.8944 29118 203.0882 50000 205.0048 21176 214.6409 51765 215.0042 31765 217.1314 656180 222.969 32059 232.9407 27353 235.0488 50882 236.8777 228530 243.1508 29706 245.0785 42941 246.9762 23529 255.0351 31471 257.2339 280000 258.9284 62059 261.1421 2575900 273.315 68824 275.1573 217350 278.9305 87353 283.2094 46765 298.9584 106470 301.2167 1467400 317.3 32059 319.2101 3046800 END IONS BEGIN IONS SPECTRUMID=993 NAME=19(20)-EpDPE (LMFA04000038) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.81 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=227 56.8 5000 57.2 3500 59 5500 64.9 1000 67 6000 68.8 2000 69 3000 69.3 1000 71.2 25500 80.6 1500 81 9000 83 2500 83.3 1500 84.7 2500 85.1 2500 85.3 3000 86.9 3500 87.3 3000 90.8 3000 92.6 5500 93.1 9000 95.1 8000 96.8 8000 97 8500 98.8 1000 100.7 1500 101.1 1500 104.7 6500 105.2 3500 106.9 23500 109.2 10000 110.9 3500 112.6 1500 112.8 1500 113.2 4000 114.8 1500 115.1 1000 116.6 6500 117.1 5500 118.5 2000 119.1 7000 121.1 20000 122.8 10000 123.1 10000 124.7 2500 125 3000 125.2 2000 126.7 1000 127.3 2000 128.9 1500 129.2 1000 129.9 1500 130.7 4000 133.2 18000 135 23000 137 2000 138.8 2500 139.1 4000 139.3 2500 140.6 2000 141 2000 143 6000 143.3 2500 144.7 2500 145.1 4500 146.9 14000 149.3 14000 150.6 2500 151.2 3000 151.8 1000 152.2 1000 153 3000 153.3 4500 155.2 1500 156.9 1500 157.1 1500 157.4 1500 158 2000 158.2 1000 158.5 1500 159.2 10500 159.9 1500 160.8 13500 161.6 2000 162.1 1500 162.9 7500 165.1 2000 166.8 2000 167.3 3500 169.1 1500 171.1 2500 171.4 4000 171.7 1000 172.1 1500 173.1 8500 175.2 10500 176.7 2000 177.1 4500 178.5 1500 178.7 2000 179.1 4500 180.8 3000 181.1 3500 181.4 2500 183 2000 183.2 2500 184.2 1500 184.6 1000 185.3 2000 186.5 2500 187.1 29500 188.4 1500 189.3 11000 190.9 2500 193 5500 195 3500 197.1 1500 198.1 1500 198.8 2500 199.3 3000 200 1000 201 8500 201.4 2500 201.6 1000 202.7 4500 203.3 5000 204.8 2500 205.2 1500 205.4 1500 207.2 11000 208.8 2000 211 1000 212.7 5500 213.3 5000 215.1 8500 216.6 3000 216.8 3500 217.3 2500 217.6 1000 218.4 2000 219 4500 219.3 2500 220.8 3500 221.1 6500 221.4 2500 223.1 2500 224.7 1500 225.3 2000 227.1 21500 229.2 3000 230.5 3500 231 4000 231.3 4500 232.7 1500 232.9 4500 233.4 3000 234.5 1500 234.9 1500 235.2 4000 236.9 1500 237.1 2000 238.7 3500 239.1 4000 241.2 81500 242.5 2500 243 5000 244.5 2000 244.9 14500 246.7 5500 247.1 3000 247.4 4500 249.1 1500 252.7 3000 253 2500 253.3 4000 255.1 5000 256.8 4000 259 6500 259.3 5500 260.8 7500 261.2 5000 263 5000 264.7 2000 265 3000 265.3 3000 266.9 3000 267.3 2000 268.8 2500 269 1500 269.2 2500 269.4 2000 270.3 1000 271.3 10500 272.8 3500 273.3 2500 274.7 1500 275 2500 276.8 1000 277.2 2000 278.9 2000 279.1 1500 281.2 67000 282.9 11500 285.3 36500 286.8 5000 287 11000 289.2 1500 294.5 2500 294.9 3500 295.2 1500 297 1500 297.2 1500 297.4 1500 299.4 55500 302.7 11000 303.2 9000 307.1 2000 310.8 1000 314.1 1500 314.5 3000 314.9 1500 315.3 1500 315.5 1500 322.9 15500 325.3 22000 328.1 1500 343.2 54000 END IONS BEGIN IONS SPECTRUMID=994 NAME=19,20-DiHDPE (LMFA04000043) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=16.49 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=83 85.2 1851.8519 87 20370 96.7 1851.8519 101.1 2962.963 106.9 2222.2222 113 2962.963 120.9 1851.8519 134.9 1851.8519 146.9 1851.8519 149.1 4074.0741 152.9 1851.8519 159 2222.2222 160.9 1851.8519 162.5 2222.2222 162.8 4074.0741 163.1 4444.4444 167 1851.8519 173.1 1851.8519 174.9 5555.5556 175.2 7037.037 180.9 1851.8519 186.7 2222.2222 187.3 2222.2222 189 3333.3333 189.2 4074.0741 193 1851.8519 195.2 2962.963 196.4 2222.2222 197 3333.3333 197 3333.3333 197.2 3703.7037 200.8 2592.5926 203 12593 215.1 2592.5926 217 27037 217.9 2222.2222 218.1 2592.5926 218.5 4074.0741 218.8 7777.7778 219 6296.2963 227 2962.963 227.4 2222.2222 229 78148 231 1851.8519 232.7 1851.8519 237.2 3333.3333 241.3 12963 242.8 2222.2222 243.2 2222.2222 245.1 2962.963 247.2 2592.5926 254.9 4444.4444 257.2 5185.1852 258.8 5555.5556 259.4 5185.1852 259.4 5185.1852 267.1 2222.2222 271 2962.963 271.5 2962.963 273.2 180740 275 2962.963 277 1851.8519 278.2 2592.5926 278.8 8148.1481 281.3 23333 282.6 1851.8519 283.2 4814.8148 285.3 20000 287.4 3333.3333 289.2 1851.8519 293.2 1851.8519 299.4 14815 300.7 7777.7778 301.1 8518.5185 303.4 17778 315.3 1851.8519 317.3 4444.4444 321.2 7407.4074 325.4 17778 340.9 8888.8889 343.3 35185 359.1 3703.7037 361.4 181480 END IONS BEGIN IONS SPECTRUMID=995 NAME=19-HETE (LMFA03060106) SMILES=C(C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)CC(O)C FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.64 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=30 58.9696 30000 121.1857 8148.1481 135.1 13333 135.3 4814.8148 140.7939 53704 149.2741 15185 160.8867 72222 162.9842 25556 176.9943 110370 192.9545 27407 203.1018 47407 204.8903 27037 214.8578 35556 217.1 8148.1481 231.1087 397410 233.0118 19630 235 21852 236.9514 223330 238.9778 17778 255 13333 257.1954 124440 259.0735 139260 273.2218 58519 275.1819 1658100 279.0234 86296 283.083 38889 298.9802 104440 301.2257 842590 317.2412 36296 319.199 3185200 END IONS BEGIN IONS SPECTRUMID=996 NAME=1a,1b-dihomo-PGE2 (LMFA03010155) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCCCC(O)=O FORMULA=C22H36O5 INCHI=InChI=1S/C22H36O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-19,21,23,25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19+,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=379.2490 COLLISION_ENERGY=-30 - -38 RTINSECONDS=11.97 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=13 200.919 93182 217.038 488640 220.9242 272730 235.1225 148640 245.0629 143640 247.0746 151820 261.1088 3711800 296.9257 149550 299.2198 1310000 318.9622 124550 343.2057 10143000 361.2217 1723200 379.0599 216360 END IONS BEGIN IONS SPECTRUMID=998 NAME=2,3-dinor-15-epi-15-F2t-IsoP (LMFA03010253) SMILES=[C@H]1(/C=C/[C@H](O)CCCCC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CC(=O)O FORMULA=C18H30O5 INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15-,16+,17-/m1/s1 ADDUCT=[M-H]- PEPMASS=325.2020 COLLISION_ENERGY=-15 - -25 RTINSECONDS=5.86 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=40 99.0278 60732 111.0857 11220 112.8471 14878 113.4 1951.2195 119.0148 16829 137.0123 185610 138.9333 5853.6585 140.6933 5121.9512 145.032 66585 160.7308 16098 161.3 2195.122 163.0484 69512 164.88 9024.3902 166.9231 11951 180.8571 7804.878 183.0623 122680 191.0455 7073.1707 193.0154 4634.1463 194.5 1951.2195 194.7833 3170.7317 195.1687 3902.439 199 5853.6585 200.9 6341.4634 201.1333 3414.6341 209.1257 60244 219.1455 108780 230.9075 57561 237.1201 1222700 242.9555 104390 244.8538 11951 245.24 11707 247 1707.3171 263.2143 36829 264.9237 32683 281.0143 17317 304.8778 5853.6585 306.6 9512.1951 307 3170.7317 324.5 7073.1707 325.16 145120 END IONS BEGIN IONS SPECTRUMID=999 NAME=2,3-Dinor-TXB2 (LMFA03030003) SMILES=C1[C@H](O)[C@H](C/C=C\CC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1O FORMULA=C18H30O6 INCHI=InChI=1S/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+,18?/m0/s1 ADDUCT=[M-H]- PEPMASS=341.1970 COLLISION_ENERGY=-15 - -25 RTINSECONDS=6.03 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=173 58.9 1212.1212 68.9688 20303 70.9675 267880 84.7 606.0606 85.2 1515.1515 87 606.0606 95.2 1212.1212 96.9821 123640 108.9 606.0606 112.9563 16667 116.8778 14242 118 909.0909 118.5 909.0909 118.9 1818.1818 119.2 1818.1818 122.9763 279090 125 1818.1818 126.9667 3939.3939 127.3 606.0606 129.2 606.0606 134.7625 2424.2424 135.16 3636.3636 136.9705 27576 138.7 7272.7273 139.1 3030.303 140.9046 253940 143.2 909.0909 144.8 909.0909 145.1 606.0606 146.7 1212.1212 149.3 909.0909 152.9625 3030.303 153.2 1515.1515 155.0496 326360 156.6 606.0606 156.975 1212.1212 157.2 909.0909 158.5 606.0606 158.9333 4545.4545 159.6 909.0909 160.9889 6969.697 166 606.0606 166.9766 243330 168.9 606.0606 171.096 20909 173.0167 1515.1515 174.65 4242.4242 175.2 606.0606 176.9056 65455 179 6060.6061 179.25 1212.1212 179.8 909.0909 180.1 1818.1818 180.4 606.0606 180.9 10303 181.9 606.0606 182.9436 78788 183.9857 6969.697 185.1 909.0909 186.8286 1212.1212 188.8 909.0909 190.8375 2424.2424 192.5 606.0606 192.7 606.0606 192.9167 1515.1515 193.1833 4545.4545 194.7167 2121.2121 195.175 3030.303 196.1 606.0606 196.72 4545.4545 197.1 1212.1212 197.45 1818.1818 198.8722 26061 199.1 3333.3333 201.08 40000 201.3 4848.4848 201.7 2424.2424 202.05 6363.6364 202.9 909.0909 203.175 909.0909 204.8 1818.1818 204.975 909.0909 205.2 909.0909 205.45 909.0909 207.1523 37879 208.5 909.0909 208.8 6060.6061 209 2424.2424 211.2 909.0909 212.5 606.0606 213.08 5151.5152 214.8 3939.3939 215.1 1515.1515 215.3 1818.1818 216.8 13636 217.15 10000 218.6 1515.1515 219.1 1818.1818 219.325 909.0909 220.975 909.0909 222.3 606.0606 222.65 1212.1212 223.1 4848.4848 225.0732 257880 226.5 909.0909 226.9 606.0606 229.2 606.0606 232.6 909.0909 233 2121.2121 235.1118 51515 237.0833 20909 237.5 606.0606 238.54 3939.3939 239.0286 11212 239.6 606.0606 240.7 4242.4242 241.0167 4242.4242 243.2182 8484.8485 243.6 909.0909 244.7 1212.1212 245.6 909.0909 246.6833 1515.1515 246.9 1515.1515 247.1364 3030.303 251.1 909.0909 253.141 80303 255.3 909.0909 256.9 12121 257.3 1212.1212 258.9483 90000 260.0778 1515.1515 260.6 2121.2121 260.9069 13030 261.5 1212.1212 262.9333 1212.1212 264.8 909.0909 265.125 1818.1818 267 3939.3939 267.9 1212.1212 268.8 909.0909 269.2 1212.1212 272.5625 2727.2727 273.2 1212.1212 276.9 6666.6667 277.2417 2121.2121 278.1 606.0606 279.1615 10909 280 606.0606 280.8771 101210 281.85 11212 282.8056 20303 296.3 909.0909 296.8 6363.6364 297.0913 6666.6667 297.4 2727.2727 297.8667 3636.3636 298.32 2424.2424 298.8 4242.4242 299.2 1212.1212 299.9375 8484.8485 300.8 5757.5758 300.9545 5757.5758 301.4 909.0909 303.2 1212.1212 304.8 1212.1212 305.9 909.0909 320.9625 8787.8788 322.4 2424.2424 322.8 2121.2121 323 8181.8182 324.0625 3333.3333 341.0917 108180 341.7 3030.303 END IONS BEGIN IONS SPECTRUMID=1000 NAME=20-carboxy Arachidonic Acid (LMFA01170034) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O)(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10- ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=-15 - -25 RTINSECONDS=17.88 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=52 97.2 2058.8235 117 2058.8235 141 1764.7059 155.3 1764.7059 156.9 2352.9412 158.8 4705.8824 169 3235.2941 174.7 2352.9412 175.2 1764.7059 176.8 2647.0588 179.1 1764.7059 188.9 2058.8235 190.9 3529.4118 193.2 1764.7059 196.9 1764.7059 201.2 2941.1765 203.2 1764.7059 208.6 1764.7059 209 1764.7059 209.3 2647.0588 215.3 1764.7059 216.9 4117.6471 217.2 5294.1176 217.4 2647.0588 229 5000 230.8 1764.7059 231 2941.1765 234.8 4117.6471 242.8 1764.7059 243.1 2058.8235 243.4 2058.8235 244.9 7352.9412 248.9 3823.5294 250.9 2647.0588 253 3235.2941 255.3 2058.8235 258.7 1764.7059 260.9 2058.8235 261.4 3235.2941 265 2647.0588 267.1 2352.9412 269.2 3529.4118 271.1 67941 273 12059 279.3 1764.7059 289.4 116180 292.8 7058.8235 297.3 25000 305.1 1764.7059 313 10882 315.2 87353 333.1 168240 END IONS BEGIN IONS SPECTRUMID=1001 NAME=20-carboxy-LTB4 (LMFA03020016) SMILES=C([C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCC(=O)O FORMULA=C20H30O6 INCHI=InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 ADDUCT=[M-H]- PEPMASS=365.1970 COLLISION_ENERGY=-15 - -25 RTINSECONDS=6.72 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=26 140.79 7777.7778 141 3888.8889 169.2438 29444 195.0625 64444 200.986 363330 206 31111 215.2 3888.8889 216.7778 15556 217.2 7777.7778 240.8 5555.5556 248.9562 10556 274.8333 7222.2222 275.1 8333.3333 275.4 5555.5556 282.9773 111670 284.8 5000 285.2032 29444 287.1905 19444 293.16 11667 303.1398 88333 304.9947 42778 311.1333 5000 321.15 17222 329.1514 105000 347.1422 562220 365.1696 2344400 END IONS BEGIN IONS SPECTRUMID=1002 NAME=(+/-)-20-HDoHE (LMFA04000033) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=20.59 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=175 56.9 3333.3333 59.1 1851.8519 66.9 2962.963 67.2 1481.4815 69.1 1481.4815 71.3 7037.037 81.1 3703.7037 90.9 2962.963 91.3 1111.1111 93 4074.0741 93.2 5185.1852 94.6 1111.1111 95 3333.3333 95.3 4074.0741 97.3 2592.5926 99 1481.4815 105.2 2962.963 107 11481 108.8 5185.1852 109.3 4444.4444 111.1 1111.1111 112.7 1111.1111 113.1 2962.963 116.9 3333.3333 119.2 5555.5556 121.2 8888.8889 122.7 1851.8519 123.1 1851.8519 123.4 2222.2222 127.1 1481.4815 129.3 1851.8519 131.1 3333.3333 133.2 10370 135.1 8888.8889 136.7 1111.1111 137.2 1111.1111 140.7 1111.1111 142.7 2962.963 143 2962.963 143.2 2962.963 144.7 4074.0741 145 3333.3333 145.3 2592.5926 147.1 6666.6667 148.5 1851.8519 149.2 9259.2593 152 1481.4815 152.6 1111.1111 153 1481.4815 154.7 1111.1111 156.8 2592.5926 157.2 1851.8519 158.1 1481.4815 158.9 7407.4074 160.5 2222.2222 161.2 8518.5185 163.3 5185.1852 165 1111.1111 166.6 1481.4815 166.9 1481.4815 167.7 1111.1111 168.8 1111.1111 170.8 1481.4815 171.4 2592.5926 172.5 1481.4815 173.3 8888.8889 175.1 5185.1852 176.8 1111.1111 177 2592.5926 178.6 4444.4444 179.2 3703.7037 181.1 1851.8519 185 4444.4444 185.2 1851.8519 186.1 1111.1111 187.2 20741 188.9 14815 189.4 11852 191.1 1111.1111 193 1851.8519 193.4 1851.8519 195 1111.1111 195.2 1481.4815 197.1 1111.1111 197.9 1111.1111 199.1 2962.963 199.4 3333.3333 200.1 1111.1111 201.1 16667 202 1111.1111 202.8 2222.2222 203.2 1481.4815 204.8 1481.4815 205 1481.4815 207.3 4814.8148 209.1 1851.8519 211.9 1111.1111 212.5 1111.1111 213 2592.5926 214.6 1111.1111 214.9 3333.3333 217 2592.5926 217.3 2962.963 218.6 2222.2222 218.9 4444.4444 219.2 5185.1852 220.6 1481.4815 221.2 1851.8519 224.7 1481.4815 225.2 1481.4815 225.4 1481.4815 227.3 16667 228.8 2222.2222 229.2 1481.4815 230.8 1851.8519 233 2962.963 233.3 2592.5926 234.8 1481.4815 236.8 1111.1111 238.5 1481.4815 238.7 1481.4815 239 4444.4444 239.3 2592.5926 239.6 1481.4815 241.3 95185 243.2 2962.963 245.1 6666.6667 246.9 4074.0741 247.4 2962.963 248.9 2592.5926 249.3 1111.1111 253 2592.5926 253.3 2222.2222 254.5 1481.4815 255.1 2592.5926 256.7 1111.1111 256.9 2222.2222 257.3 2222.2222 258.6 2962.963 259.4 3703.7037 260.4 2222.2222 260.8 4444.4444 261.2 5925.9259 263 2962.963 263.2 1481.4815 264.9 2222.2222 265.3 1851.8519 266.9 1111.1111 267.1 2592.5926 269.4 1111.1111 270.9 4814.8148 274.7 1111.1111 274.9 1851.8519 275.2 1111.1111 279.1 1481.4815 279.4 1111.1111 281.4 77407 282.4 1481.4815 283 8888.8889 285.1 40741 287.3 5555.5556 295 1111.1111 295.2 1481.4815 297.1 2592.5926 297.4 1851.8519 299.2 42222 303.1 7407.4074 308.3 1111.1111 311.6 1111.1111 315.2 1851.8519 322.3 1481.4815 323.1 12222 325.3 26296 329.6 1111.1111 343.1 42593 END IONS BEGIN IONS SPECTRUMID=1016 NAME=5S,6S-DiHETE (LMFA03060018) SMILES=C(/C=C\CCCCC)/C=C\C=C\C=C\[C@H](O)[C@@H](O)CCCC(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.49 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=73 58.7 6071.4286 70.7 2500 70.9 2142.8571 82.9 2857.1429 96.7 2142.8571 96.9 2857.1429 98.7 2142.8571 107.8 3214.2857 112.9 2142.8571 113.1 2142.8571 115.1 211070 116.5 2142.8571 123.3 2142.8571 138.6 2142.8571 139 2142.8571 142.6 2142.8571 144 5000 144.7 5714.2857 145 5714.2857 145.2 5000 159 3928.5714 163.4 9285.7143 165 2857.1429 165.3 2857.1429 166.8 2142.8571 171 7142.8571 176.9 14286 179.4 2142.8571 187.1 3928.5714 189.2 4642.8571 189.5 5714.2857 191.3 2142.8571 193.1 7857.1429 201.1 10357 202.9 2857.1429 204.9 2500 206.8 2500 207.1 3214.2857 209 2500 210.8 2500 211 2142.8571 217.1 7500 219.1 56071 226.6 2142.8571 229.2 2142.8571 231 4642.8571 231 4642.8571 231.2 5000 234.7 2500 244.8 3571.4286 249 2500 250.6 2500 251.2 2857.1429 252.9 7500 255 4642.8571 260.7 2142.8571 262.9 3214.2857 263.2 4285.7143 263.4 3928.5714 267.1 3214.2857 270.7 2142.8571 271.2 2142.8571 273.3 23571 274.4 3214.2857 274.9 7857.1429 291.2 5714.2857 293.1 2142.8571 294.9 12143 295.1 8928.5714 295.3 5357.1429 314.8 9285.7143 317.2 14643 334.9 20000 END IONS BEGIN IONS SPECTRUMID=1003 NAME=20-HEPE (LMFA01050603) SMILES=OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-,15-13- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=17.56 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=137 58.9385 77813 67.1 10938 68.76 2500 69.2 1562.5 71.225 3750 80.9143 15313 82.8222 2187.5 83.1 1562.5 91.1167 2500 92.6 7812.5 93.0692 15000 95.1613 18125 97.2 1562.5 104.7 2187.5 105.0286 8437.5 105.4 1875 107.0122 47188 108.9519 34375 113.1 2812.5 113.3 3750 114.9 2812.5 116.94 10000 117.3 1875 118.9923 12188 121.1304 47500 123.1 18438 130.6417 5000 131.0125 11875 132.64 5625 133.0458 35938 134.4 1562.5 135.0714 40938 137.0654 17500 138.8 5625 140.9654 116880 142.8235 5937.5 143.1875 10313 144.8 4687.5 145 8125 145.2 2812.5 146.9458 51875 149.0211 83125 151 4375 152.7 2812.5 153.2167 1875 153.4 1875 154.9571 5937.5 155.3 1562.5 158.9359 49688 160.9951 39063 161.3 5937.5 163.078 95313 165.14 3437.5 166.9273 5000 168.9667 15938 173.063 14375 175.0561 73750 175.9083 9062.5 176.19 2812.5 176.9667 47500 179.0833 3437.5 179.3 1562.5 179.4833 3125 180.6905 15313 181.1643 6250 183 2812.5 184.8167 2500 185.2692 4062.5 187.0286 15000 189.1106 100940 190.9946 84688 192.8562 12500 193.2 6562.5 194.8714 18750 199.2 2812.5 201.1338 154380 203.0091 20313 204.7 4062.5 205.0818 5937.5 205.3625 1562.5 206.9 5625 208 1562.5 208.6571 5000 209.161 17813 211.1 5625 212.8731 30000 214.9929 35000 217.0552 59063 218.6375 3125 218.9067 19688 219.3 15000 221.1111 71875 223.2 3437.5 226.9167 6875 227.1 6875 227.3125 11250 228.5538 5000 228.9 12188 229.2333 20313 230.8 10313 231.2778 6250 232.6409 8750 233.1231 19375 234.9481 371880 237.2222 3125 239.105 29688 241.1 1562.5 241.4 1875 243.1734 620310 244.925 8750 245.3 1875 247.1633 17188 248.7222 10625 249.1167 4375 250.7 2187.5 252.9 5937.5 253.16 14688 255.1951 850630 256.95 80313 261.1696 62813 263.4 2187.5 267.1118 14688 269.1233 36563 271.2352 43125 273.2079 380000 276.5 6250 276.9934 49688 280.5 1562.5 281.0226 23750 287.1525 552500 289.2624 90625 297.0443 79063 299.1685 694690 302.3 1875 315.2 3750 315.4 2187.5 317.1482 1095600 END IONS BEGIN IONS SPECTRUMID=1004 NAME=20-HETE (LMFA03060009) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.9 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=32 59 5454.5455 135.1 6060.6061 141.1 10000 148.9 4545.4545 160.8 6363.6364 163 4242.4242 176.9 11515 189 5151.5152 191.3 7878.7879 192.8 4848.4848 195.1 4242.4242 203 5757.5758 214.9 6969.697 217 4242.4242 219.2 4848.4848 237.2 28788 245.4 34242 247.2 4242.4242 257.4 16061 258.8 4848.4848 259.3 6060.6061 271 5151.5152 273.2 23636 275.3 52727 279.2 10909 283.4 6969.697 289.2 41212 291.4 6060.6061 298.9 13939 301.3 106970 317.2 4545.4545 319.3 419090 END IONS BEGIN IONS SPECTRUMID=1005 NAME=20-hydroxy-PGF2alpha (LMFA03010029) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCCO)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H34O6 INCHI=InChI=1S/C20H34O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-19,21-24H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=369.2283 COLLISION_ENERGY=-30 - -55 RTINSECONDS=3.87 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=138 59.1 1638.8889 71.1 1666.6667 83.1442 3305.5556 84.9 1861.1111 92.7 1027.7778 96.9 1250 97.1 611.1111 104.8 611.1111 109.2 1250 110.7 9361.1111 111.2 4583.3333 112.5 2444.4444 112.8 1388.8889 114.6 1027.7778 115.0724 5805.5556 115.3 1250 118.8 611.1111 119.2 1888.8889 127.6 833.3333 128.8 8444.4444 129.2 1416.6667 129.5 1250 132.8 1444.4444 134.9 2916.6667 135.4 833.3333 137.4 611.1111 139.0608 1444.4444 142.9 611.1111 145.3 611.1111 146.7 3305.5556 148.2 833.3333 151.3 1222.2222 153.1 1861.1111 155.4 833.3333 157.3 1027.7778 158.7 1250 161.1 611.1111 162.9 1222.2222 163.2 2722.2222 164.7987 10722 165.2321 18444 171.0662 45778 172.9447 14167 173.4 2694.4444 177.4 1055.5556 178.4 1055.5556 179 1666.6667 181.1162 24639 182.6 2694.4444 182.9 1027.7778 183.2703 2083.3333 185.1 833.3333 188 1222.2222 190.9317 37028 191.9 833.3333 193.0884 83611 196.2 833.3333 197 1638.8889 197.3286 1250 200.8 805.5556 201 1250 201.3 833.3333 202.9 1027.7778 203.2 833.3333 203.4 1666.6667 204.5 611.1111 205.2 1250 205.9 611.1111 206.9 2916.6667 207.3 3888.8889 207.5 1444.4444 208 611.1111 209.0605 136250 211.4 1833.3333 214.9 833.3333 215.3 2083.3333 217.0622 38944 218.6 1027.7778 219.0928 6111.1111 219.3 6111.1111 220.9 9083.3333 221.2574 9000 224.4 833.3333 226.4 1000 226.9 4333.3333 227.2593 8194.4444 228.8 2916.6667 229.1 1444.4444 232.9 2277.7778 233.4 1666.6667 235.1449 76472 237.2 1222.2222 242.949 1444.4444 245.0669 17444 247 2694.4444 247.2 833.3333 249 833.3333 249.6 1250 252.6 1083.3333 253.0587 12889 258.6 833.3333 259.0833 2916.6667 261.2 7277.7778 263.1851 94028 266.8 527.7778 267 1694.4444 268.5 1861.1111 269.003 2111.1111 271.17 33222 277.1 1666.6667 277.3 1666.6667 279.134 34028 281.017 7055.5556 282.8 611.1111 285 1861.1111 287.2 1611.1111 287.6 1444.4444 289.1684 47944 290.6 3277.7778 297.2273 20222 297.5 2083.3333 303.2 833.3333 305.1818 6027.7778 307.2366 153420 308.3 611.1111 309 1444.4444 310 833.3333 314.8 4583.3333 315.28 16444 322.9 2500 325.1725 366810 326.5 1222.2222 333.2006 31417 348.9 833.3333 350.8 2083.3333 351.0208 14528 351.5 3750 369.1503 106530 END IONS BEGIN IONS SPECTRUMID=1006 NAME=20-hydroxy LTB4 (LMFA03020018) SMILES=C([C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCCO FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=7 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=45 58.8211 18158 70.6 3421.0526 70.9 11579 71.1333 5526.3158 115.1286 10789 123.0128 13684 123.3 3421.0526 128.9636 40000 134.8462 10789 151.0949 30263 152.8 4473.6842 153.025 6578.9474 154.8 4736.8421 155.1071 11316 161.048 21842 166.9452 22368 176.972 53158 178.9952 24737 180.8721 18421 181.2 3684.2105 186.8735 20526 192.8858 162630 195.031 1059700 200.8 2631.5789 205.06 28947 206.0857 21842 208.8952 119210 216.9183 46579 219.15 31842 226.98 10789 246.963 20789 248.7 23421 261.1016 33947 267.0375 7894.7368 268.9816 54211 270.6 5000 271.1344 24737 273.1462 11053 288.6 5263.1579 289.1168 58684 290.9706 56316 307.1094 15263 315.1957 52632 333.1865 541840 351.1889 1741100 END IONS BEGIN IONS SPECTRUMID=1007 NAME=20-hydroxy-PGE2 (LMFA03010014) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCCO)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O6 INCHI=InChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-17,19,21-22,24H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=367.2126 COLLISION_ENERGY=-30 - -38 RTINSECONDS=4.03 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=98 58.8833 1842.1053 96.9667 1315.7895 112.8 1052.6316 129.3 1052.6316 137.3 1315.7895 164.7 1578.9474 165 1052.6316 174.9673 24737 177.1 1842.1053 182.8 1315.7895 185 3947.3684 185.35 1052.6316 189.0522 204210 190.9733 24474 192.8566 100000 194.4 1315.7895 194.8444 9210.5263 198.84 3684.2105 199.075 5263.1579 201 1315.7895 201.2 1578.9474 202.4346 4736.8421 202.7639 26579 203.1758 46053 207.135 18421 208.8404 116320 210.0375 1842.1053 215 1315.7895 216.8345 28684 219.021 18684 220.6 2105.2632 221.4 1052.6316 222.2 1052.6316 222.5 1315.7895 222.9 2631.5789 223.2 1052.6316 224.5 1578.9474 224.9125 10789 226.6 1052.6316 230.9615 4473.6842 233.084 313950 235.2059 24737 238.98 3947.3684 243.0875 4736.8421 243.3 4736.8421 244.8833 1842.1053 246.5667 2894.7368 251.1 1052.6316 256.9 6578.9474 257.35 3157.8947 258.8 1052.6316 259.125 1842.1053 262.7833 9736.8421 263.3667 1052.6316 263.7 1315.7895 264.1 2368.4211 264.7739 8947.3684 266.6 2631.5789 266.8 8947.3684 267.1235 5263.1579 268.5 1842.1053 269.0976 45526 270.9333 2105.2632 271.4 1052.6316 273 1052.6316 274.9 1315.7895 282.9 4210.5263 283.1 1578.9474 284.9622 53158 285.9375 3947.3684 287.1727 586320 293.04 6052.6316 294.7 1578.9474 295 1578.9474 295.3875 4210.5263 301.1885 28684 303.1625 2105.2632 304.6 1578.9474 305.1182 14474 306.9144 109470 307.81 17105 308.1 5789.4737 308.7 2631.5789 309 2631.5789 313.1653 50789 322.5167 1842.1053 322.8 3421.0526 323.1286 5000 323.7 1052.6316 324.972 18684 325.4 1052.6316 325.7375 10000 326.3 1578.9474 331.1601 745000 347 1052.6316 349.1555 517890 367.1882 87895 367.8667 2368.4211 END IONS BEGIN IONS SPECTRUMID=1008 NAME=22-HDHA (LMFA01050604) SMILES=C(=C/C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO)/CCC(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=20 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=153 57.3 1470.5882 58.98 8235.2941 66.6333 1470.5882 67.0077 9411.7647 67.3 1176.4706 68.6625 2058.8235 68.95 1470.5882 71.025 4705.8824 80.7688 7941.1765 81.22 5882.3529 93.0175 19118 94.995 14706 105.0333 11471 106.8 20294 107.1071 45882 108.9567 15294 112.725 7941.1765 113.2 2941.1765 116.9071 19412 118.8125 13529 119.3 2352.9412 121.0547 43235 122.9 4411.7647 123.075 7058.8235 123.36 1764.7059 126.7 1764.7059 131.03 9705.8824 133.0725 49706 135.0558 39118 136.8 2352.9412 137.2 2647.0588 140.7125 4705.8824 142.7333 1764.7059 143.33 2058.8235 145.05 7647.0588 145.3 1176.4706 146.971 30588 148.9786 34118 151 1176.4706 153.2 6470.5882 155.1778 2941.1765 157.1625 5294.1176 158.9625 21471 160.9577 38824 163.0491 41765 164.6 2058.8235 165 1470.5882 167 1470.5882 168.82 3235.2941 171.15 2352.9412 173.1518 27059 175.129 48235 176.9576 16765 177.3 3235.2941 178.956 35588 180.9 8235.2941 181.2 1470.5882 184.96 10882 185.3 2352.9412 186.9364 24118 189.0985 70588 190.8 4705.8824 191.18 2647.0588 192.4 1470.5882 192.6 2647.0588 193 16176 194.9714 7647.0588 195.4 1470.5882 196.8333 1176.4706 199.2091 10000 200.993 194120 202.2 1764.7059 203.1897 22353 204.7 2941.1765 205.04 8235.2941 206.825 4411.7647 207 1470.5882 207.325 7352.9412 209 1176.4706 210.9 1764.7059 212.8 4411.7647 213.1 2941.1765 213.3444 4705.8824 215.1699 79118 216.78 26176 217.1 10882 217.3562 10882 218.4 2058.8235 219.075 24412 220.8 1176.4706 221.1 1176.4706 221.3 1470.5882 222.9 1176.4706 224.8 1764.7059 225.1 1176.4706 227.0906 78529 228.7 8235.2941 230.9 5588.2353 233.4 1764.7059 234.8 7058.8235 235 4705.8824 235.38 2352.9412 236.88 3823.5294 238.6 2352.9412 238.9 8235.2941 239.1 3823.5294 239.5 1764.7059 241 4411.7647 243.2 24412 245.2513 38529 246.7 6470.5882 247.0579 29412 248.8 9117.6471 253.1529 12941 254.8714 6764.7059 255.35 2352.9412 256.9889 12353 259.1083 12059 260.4 3529.4118 260.9164 70294 262.9389 5000 263.3 1176.4706 264.7 6176.4706 265.148 21176 267.125 5000 267.5 1470.5882 269.1657 436180 271.1077 13235 273.02 4411.7647 273.4 1176.4706 275.14 7352.9412 278.9417 7647.0588 281.2374 438820 282.7391 24118 283.222 32353 285.2 1764.7059 287.0644 20000 295.024 17647 296.7667 2352.9412 297.2 1764.7059 297.5 2647.0588 299.2076 287350 303.0441 58529 307 2941.1765 307.3 1764.7059 307.5333 1176.4706 313.2183 197060 313.8 1176.4706 315.1596 37941 323.0106 77647 325.2027 276470 341.2 1176.4706 343.1375 641760 END IONS BEGIN IONS SPECTRUMID=1009 NAME=(+/-)4-F4t-NeuroP (LMFA04010524) SMILES=C(CCC(O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17?,18-,19+,20-,21+/m1/s1 ADDUCT=[M-H]- PEPMASS=377.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.8 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=36 70.8 3076.9231 101 11538 135.2 3846.1538 148.9 4615.3846 201 8076.9231 202.8 5000 208.9 2692.3077 212.9 5769.2308 215.3 2692.3077 217 22692 217.7 3461.5385 218.7 19231 230.7 3461.5385 231.1 5000 235 2692.3077 243 10769 253.2 3076.9231 257.4 6538.4615 271 26923 273 2307.6923 274.9 2307.6923 277.2 4615.3846 279.3 8461.5385 287.1 10000 292.6 2307.6923 294.8 7307.6923 297.3 30385 305.2 6153.8462 315.1 13846 316.9 4230.7692 322.9 3846.1538 333.2 27308 340.7 3076.9231 341.3 13462 359.4 26923 377.4 222690 END IONS BEGIN IONS SPECTRUMID=1010 NAME=(+/-)-4-HDoHE (LMFA04000024) SMILES=C(CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.72 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=115 56.7 4090.9091 57.3 3636.3636 67.2 4545.4545 69.3 3181.8182 70.9 10455 80.6 2272.7273 80.8 3181.8182 81.2 5454.5455 82.7 2272.7273 82.9 3636.3636 92.6 4090.9091 93.2 6818.1818 94.9 5909.0909 95.2 6818.1818 96.6 3181.8182 97.2 7727.2727 101 212270 106.8 4545.4545 107.3 6818.1818 109.1 7727.2727 112.7 2727.2727 114.8 25909 117 3181.8182 119.3 2727.2727 120.8 6818.1818 121.3 8181.8182 123.1 3636.3636 123.4 3636.3636 127.2 5000 130.7 2272.7273 131 4090.9091 133.1 37727 135 20909 136.8 4090.9091 138.6 2272.7273 139 2272.7273 146.9 6818.1818 149.1 6818.1818 151.2 2727.2727 153.1 5000 161.3 12273 162.8 6363.6364 163.4 4090.9091 166.6 3636.3636 167.1 5454.5455 171.2 2727.2727 171.8 2272.7273 172.2 3181.8182 173 18636 174.6 2727.2727 175.2 8181.8182 176.8 2727.2727 177 4090.9091 177.3 3636.3636 178.8 3181.8182 179.1 3181.8182 186.7 3181.8182 187 2272.7273 187.4 2727.2727 189 11818 193 3636.3636 199 2272.7273 200.6 2272.7273 200.9 3636.3636 201.2 4090.9091 203 4090.9091 204.8 2727.2727 205.3 2727.2727 211 2272.7273 213 2272.7273 215 10000 215.3 7727.2727 216.9 6363.6364 217.3 6818.1818 218.7 2272.7273 227.2 7272.7273 228.9 2272.7273 229.1 2727.2727 232.6 2272.7273 234.8 2272.7273 235 2727.2727 237.1 2272.7273 239 2272.7273 239.2 3181.8182 241.2 20000 243.2 5909.0909 244.9 2272.7273 249.2 2727.2727 255 3181.8182 255.3 2272.7273 256.9 3181.8182 259.2 3181.8182 261.1 8181.8182 262.9 2272.7273 265 2727.2727 265.2 2727.2727 273.1 2727.2727 274.6 2727.2727 274.9 3181.8182 275.1 2727.2727 281.4 66364 282.5 3181.8182 283.1 10000 294.6 3636.3636 294.9 2727.2727 295.2 2727.2727 297.1 2727.2727 299.3 25000 302.9 10455 303.2 8181.8182 307.2 2272.7273 322.4 5000 322.9 15455 325.4 14091 343.3 57273 END IONS BEGIN IONS SPECTRUMID=1011 NAME=8,12-iso-iPF2alpha-VI (LMFA03110354) SMILES=C(CCCC(O)/C=C/[C@H]1[C@@H](O)C[C@@H](O)[C@H]1C/C=C\CCCCC)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=-15 - -35 RTINSECONDS=10.58 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=110 69.3 1304.3478 108 2173.913 112.8 5217.3913 115.1 34348 128.8 1304.3478 129.1 2608.6957 134.6 1304.3478 140.8 1739.1304 146.6 1304.3478 150.9 2608.6957 151.3 1304.3478 153 1739.1304 153.4 1304.3478 154.9 2608.6957 160.8 1304.3478 161.8 2173.913 162.2 1739.1304 162.9 1304.3478 166.9 2173.913 167.1 2173.913 167.3 1739.1304 172.6 1739.1304 175.2 3043.4783 176.2 1304.3478 176.8 32174 178.8 1739.1304 179 1739.1304 180.6 1304.3478 181.3 2173.913 183 1739.1304 184.5 1304.3478 187.2 1739.1304 188.8 2608.6957 190.4 1304.3478 190.7 1739.1304 191.1 1304.3478 192.4 1304.3478 193.1 6956.5217 195 23478 199.1 2173.913 200.9 11739 203.1 1739.1304 205.1 3043.4783 205.3 2608.6957 206.7 1739.1304 207 1304.3478 207.2 1304.3478 208.7 2173.913 209.1 1739.1304 210.4 1739.1304 210.9 6521.7391 213.2 1739.1304 217.2 7826.087 217.7 1304.3478 217.9 1304.3478 219.1 37826 220.5 2608.6957 221 1739.1304 224.9 1304.3478 226.7 3043.4783 227.1 2173.913 227.5 2173.913 229 7826.087 231.2 1739.1304 233.1 2608.6957 236.9 1304.3478 243.2 3043.4783 244.6 1739.1304 244.9 7391.3043 247.3 46087 248.9 7391.3043 250.8 3478.2609 251.2 2608.6957 252.3 1304.3478 252.6 3478.2609 253.1 3478.2609 255.1 30870 257 1304.3478 260.9 3913.0435 261.2 2608.6957 263.3 26087 264.8 5217.3913 267 1739.1304 268.8 4347.8261 269.2 3043.4783 271 8260.8696 273.2 72609 275.2 1739.1304 278.7 2173.913 279.1 1739.1304 279.3 1739.1304 280.8 2608.6957 281 8260.8696 284.9 1304.3478 289.2 10000 291.1 67826 292.9 17391 298.3 1304.3478 299.3 25217 307.1 1739.1304 309.3 93043 310.6 3043.4783 311 2608.6957 311.2 1304.3478 313.1 1304.3478 315.1 1304.3478 317.5 33043 333 3043.4783 335.2 23043 353 40870 END IONS BEGIN IONS SPECTRUMID=1012 NAME=(+/-) 5-iPF2alpha-VI (LMFA03110011) SMILES=C(CCCC(O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CCCCC)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=-15 - -35 RTINSECONDS=8.55 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=159 58.8 1034.4828 59.3 689.6552 68.8 689.6552 70.6 689.6552 71.1 1034.4828 71.3 689.6552 99.2 689.6552 107.9 1034.4828 112.7 3793.1034 113.2 3448.2759 115 33448 120.9 689.6552 123.1 689.6552 127 689.6552 129 2413.7931 129.2 1379.3103 132.7 1379.3103 137 1034.4828 140.8 1034.4828 141.1 1379.3103 150.6 2068.9655 150.8 2068.9655 151.2 1724.1379 152.6 1034.4828 153 2068.9655 154.5 1034.4828 154.7 1724.1379 156.6 689.6552 161 1724.1379 161.5 689.6552 161.8 1379.3103 162.2 2068.9655 163.1 1724.1379 165.2 1034.4828 166.8 3103.4483 167.2 2068.9655 169 1034.4828 172.7 689.6552 173.1 1034.4828 173.3 689.6552 175.1 2413.7931 175.4 1379.3103 177.2 22069 178.7 2068.9655 179.1 1724.1379 179.4 2413.7931 181.1 689.6552 183.4 689.6552 185.2 1034.4828 188.6 3103.4483 189 1724.1379 189.3 1379.3103 190.1 689.6552 190.5 689.6552 191.4 1379.3103 192.8 7586.2069 195 26897 196.9 689.6552 197.2 689.6552 199.1 689.6552 199.3 1034.4828 201.1 10345 203.1 1724.1379 203.3 1379.3103 204.7 4482.7586 205.1 6551.7241 205.4 2758.6207 206 1379.3103 206.5 689.6552 206.7 1034.4828 207 1379.3103 208.9 1724.1379 209.3 2758.6207 210.1 689.6552 210.3 1034.4828 211 7931.0345 212.9 1034.4828 215.1 1034.4828 217.1 10345 218 1034.4828 219.1 33103 220.2 689.6552 220.8 2068.9655 221.2 689.6552 221.7 689.6552 224.8 1034.4828 226.7 1724.1379 227.2 2758.6207 228.6 2758.6207 228.9 4827.5862 229.3 6896.5517 230.9 2068.9655 231.2 2068.9655 231.5 1034.4828 232.4 1379.3103 233.3 1724.1379 233.5 689.6552 234.7 1034.4828 235 2758.6207 236.9 689.6552 237.2 1034.4828 238.8 1034.4828 243 1379.3103 243.4 1034.4828 244.8 5172.4138 245.2 5862.069 247.2 41034 248.7 3448.2759 249.1 4827.5862 250.8 3793.1034 251.2 2413.7931 252.9 4482.7586 253.2 2068.9655 255.2 23448 256.9 1379.3103 261.3 4137.931 263.3 41379 265.3 3103.4483 265.5 2758.6207 266.6 1034.4828 266.9 1034.4828 268.6 1379.3103 268.8 1034.4828 269 1724.1379 269.3 1724.1379 270.9 8620.6897 271.9 689.6552 273 50690 274.6 2068.9655 275 1724.1379 275.4 2068.9655 279 1379.3103 279.4 1724.1379 280.6 1034.4828 280.8 2068.9655 281.1 3448.2759 281.3 2413.7931 284.9 689.6552 285.3 689.6552 287.1 689.6552 289.1 10345 291.2 50000 293.1 20000 294 689.6552 294.8 689.6552 299.2 19310 306.7 689.6552 307.3 1034.4828 309.2 48276 310.7 5517.2414 310.9 5172.4138 310.9 5172.4138 313.1 1034.4828 315 1379.3103 315.4 1379.3103 317.5 21379 332.7 1379.3103 335.1 13793 353 25172 END IONS BEGIN IONS SPECTRUMID=1013 NAME=5S,12S-DiHETE (LMFA03060101) SMILES=C(CCC[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CCCCC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=15.07 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=63 58.9469 70000 70.9976 64138 108.7333 24483 109.15 12414 112.6929 8275.8621 112.9 7241.3793 113.3 3103.4483 114.9696 80000 122.9988 54483 129.0199 256210 135.0385 26897 140.987 34138 142.017 29310 151.1274 70690 153.022 99310 154.8929 14828 155.1714 18276 158.7 3793.1034 159.15 15172 160.9183 37931 163.0114 39310 165.1 5517.2414 167.0407 114830 168.0204 93793 171.0273 34828 176.9566 266550 179.0274 39655 180.9822 166210 187.0214 8620.6897 192.7553 55172 195.033 2180300 199.9 4482.7586 200.2143 7586.2069 200.951 71379 203.0554 113450 205.0316 68621 205.75 44483 206 24138 206.2773 9310.3448 216.8875 30000 218.9 4482.7586 224.0059 18621 224.3562 3103.4483 229 4482.7586 230.8632 21724 245.12 61034 250.8 5862.069 251 4137.931 252.5 8965.5172 253.0624 66207 255.1034 52414 257.0615 21379 263.1882 30690 266.9 16897 273.1678 249310 274.9175 72069 290.9405 26897 294.4389 5172.4138 295.0464 71724 299.2125 52069 314.9786 70345 317.2044 859660 335.1958 2024100 END IONS BEGIN IONS SPECTRUMID=1017 NAME=(+/-)5,6-DiHETrE (LMFA03050004) SMILES=C(/C=C\CC(O)C(O)CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,10-9-,13-12- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.89 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=41 59.1 3823.5294 71.1 4411.7647 98.9 5294.1176 100.8 5882.3529 112.8 6764.7059 115.1 10294 126.8 4117.6471 127.2 3529.4118 145 100290 160.9 3529.4118 177 3235.2941 178.8 4705.8824 191 30294 194.9 4117.6471 201 8235.2941 202.9 4705.8824 205.1 4117.6471 218.8 2941.1765 219 4117.6471 219.3 7058.8235 221 4411.7647 232.8 4705.8824 247 4411.7647 247.4 5882.3529 253.2 2941.1765 254.9 19706 257.2 16471 268.9 3529.4118 270.8 2941.1765 273.3 4117.6471 275.4 10588 276.4 3529.4118 277.1 8235.2941 293 3235.2941 296.9 8235.2941 301.2 11176 316.4 3823.5294 316.9 11176 319.3 107650 335.2 5294.1176 337.2 280880 END IONS BEGIN IONS SPECTRUMID=1019 NAME=5-HETE (LMFA03060084) SMILES=C(O)(=O)CCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.3 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=40 58.9064 170000 71.0125 27500 114.9781 4025000 128.9833 70833 136.82 25833 141.0099 87500 150.6 12500 151.0652 81667 155.07 15000 163.1059 37500 165.1174 49167 167.025 18333 177.0667 97500 192.7 10000 192.9 17500 203.1207 1454200 204.7 16667 205.145 20000 205.4 10833 214.9586 45000 223.01 25833 229.0889 40000 232.9167 15000 233.3 9166.6667 234.7 8333.3333 235.2 11667 236.889 271670 247.14 80833 255.1389 46667 257.1811 2143300 258.5857 13333 258.94 29167 259.4 7500 270.9 15000 271.175 16667 275.1516 61667 278.942 117500 298.9667 128330 301.2151 1279200 319.1534 1042500 END IONS BEGIN IONS SPECTRUMID=1020 NAME=5-HETrE (LMFA03050028) SMILES=C(/C/C=C\CCCCCCCC)=C/C=C/C(O)CCCC(=O)O FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=321.2435 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.95 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=33 58.9 12609 114.9 341300 129.1 5652.1739 141 17826 156.7 4782.6087 157.2 4347.8261 179.3 3478.2609 194.6 3478.2609 195 6086.9565 205 151300 206.9 4782.6087 217.1 6521.7391 230.9 10000 233 3478.2609 236.5 3478.2609 236.8 4782.6087 237.2 5652.1739 239 13478 240.8 3913.0435 241 4347.8261 249.2 8695.6522 253.2 3478.2609 255.1 9130.4348 256.9 3913.0435 259.4 129130 260.7 10870 273 3478.2609 277.2 8695.6522 281 14348 285.3 3478.2609 301.1 16087 303.2 135220 321.2 76087 END IONS BEGIN IONS SPECTRUMID=1021 NAME=5-Oxo-ETE (LMFA03060011) SMILES=C(O)(=O)CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.33 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=68 57.1 3181.8182 58.7 35909 68.9 4090.9091 69.3 5000 71.1 15455 82.9 5000 83.2 3636.3636 84.9 3181.8182 109 22273 110.8 6363.6364 111 5454.5455 111.3 4545.4545 113 15909 120.9 4090.9091 122.9 7272.7273 123.4 3181.8182 128.9 62727 134.7 3636.3636 140.7 30455 148.1 2727.2727 148.9 17273 153 47273 155 14091 160.9 4090.9091 161.2 3636.3636 162.9 46364 164.8 5454.5455 165.3 4545.4545 166.8 25000 167.7 2727.2727 174.8 22273 175.9 4545.4545 177.2 3181.8182 179.1 10455 180.9 10455 186.7 2727.2727 187.3 3636.3636 188.9 3636.3636 190.9 14545 192.8 3181.8182 193 5454.5455 193.8 3636.3636 194.2 3181.8182 198.7 2727.2727 201 3636.3636 203.2 122270 205.2 8636.3636 206.9 4090.9091 212.7 3181.8182 225.2 3181.8182 227.4 5000 229.2 7272.7273 231.1 5000 233.1 4090.9091 235.1 65909 239.1 11818 245.1 36818 248.8 4090.9091 255.3 29545 257 23636 266.8 5000 267.2 2727.2727 273 82727 276.9 13182 297.1 10000 298.6 8181.8182 299.4 28636 317.2 237730 END IONS BEGIN IONS SPECTRUMID=1022 NAME=epi-Lipoxin A4 (LMFA03040003) SMILES=C(/C=C/C=C/[C@H](O)[C@@H](O)CCCC(O)=O)=C/C=C/[C@@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=11.02 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=149 58.8136 36000 59.2 7333.3333 83.125 3333.3333 84.8 2000 85 2000 94.7167 4000 95.0875 16000 95.4 2000 96.8 4000 99.0512 56000 101 2000 106.825 3333.3333 107.3 2666.6667 112.9533 30667 113.3 4666.6667 114.966 1397300 117 44667 123 4000 123.4 2666.6667 132.9625 18000 133.3 5333.3333 134.931 224000 139.0222 30667 142.9915 100670 144.0212 80000 144.9846 25333 145.3 4000 151 2000 153.1 2000 155 4000 156.6 3333.3333 157.1 2666.6667 160.84 8666.6667 162.6 2000 162.9556 12000 163.2 2666.6667 164.8 38667 165.2316 20667 166.9 8666.6667 167.1 4000 169.055 54667 170.9211 22667 171.2 4666.6667 171.4 3333.3333 172.7 2000 173 2000 175.1375 27333 176.925 2000 177.1 2000 177.4 2666.6667 178.7125 7333.3333 179 3333.3333 179.2 8000 180.5 2000 181.1 3333.3333 182.7 10667 183 26000 186.7167 3333.3333 187 9333.3333 189.0957 152670 191.075 6000 191.3 2000 192.9399 389330 193.8 2000 194.7 7333.3333 195 3333.3333 195.2 2000 197.3 3333.3333 199.325 24667 200.9 10667 201.3 3333.3333 202.6 2000 203.1 3333.3333 204.8385 14000 207.1917 63333 208.7333 30000 209.3 2666.6667 214.725 6666.6667 215.15 9333.3333 215.4 2666.6667 217.0947 624000 218.4 2666.6667 218.98 84667 220.5 2666.6667 220.9 2000 221.2 2666.6667 222.7667 2666.6667 224.8167 5333.3333 227.0389 50667 230.7 12667 231.0333 2666.6667 233.0371 92000 235.1232 716000 236.8 2666.6667 237.3 2000 240.9 2666.6667 242.5 3333.3333 242.775 6666.6667 245.1875 12000 245.4 2000 246.9528 92000 248.8 5333.3333 249 2000 249.2 5333.3333 250.4 2000 251.1516 74667 253 2000 253.2 4000 254.9 3333.3333 257 2000 260.9 4000 261.1 2000 261.5 2000 263 11333 263.2 2666.6667 264.5 2000 264.8 3333.3333 265.5 2000 265.9 5333.3333 266.475 12000 266.8889 36667 267.1 10000 267.3143 8000 269.0028 66667 269.75 2666.6667 270.1 3333.3333 271.1437 204000 273 5333.3333 279.125 4000 282.9 6666.6667 283.2 8000 286.5 4666.6667 287.0333 17333 289.1919 131330 290.6 53333 290.9222 47333 291.3 10000 293.3 2000 303.0167 10667 307.025 100000 308.9 4000 310.2 2000 310.888 40667 315.0824 50667 330.6167 11333 330.9207 42000 331.2 50667 333.2087 53333 351.1847 309330 END IONS BEGIN IONS SPECTRUMID=1023 NAME=6-trans-12-epi-LTB4 (LMFA03020014) SMILES=C([C@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O)/C=C\CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=14.15 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=91 59.2 6538.4615 71 6538.4615 80.7 2692.3077 109.1 1923.0769 109.4 1923.0769 112.7 2692.3077 113 2692.3077 113.3 2692.3077 123 7307.6923 128.9 15000 132.8 1923.0769 133.3 3076.9231 134.7 3076.9231 135.2 2307.6923 139.3 1923.0769 140.8 2307.6923 151.1 10385 153.2 6538.4615 154.8 1923.0769 157.2 2692.3077 159.2 2692.3077 160.6 2692.3077 160.8 2307.6923 161.2 3076.9231 162.8 4615.3846 163.1 4230.7692 166.7 3076.9231 167.2 3846.1538 167.8 3076.9231 168.1 2692.3077 171 5769.2308 174.8 1923.0769 175.2 1923.0769 176.8 18077 178.8 2692.3077 179.3 2307.6923 180.8 8076.9231 186.9 2307.6923 190.9 3461.5385 193.1 7692.3077 195.1 165000 198.8 2307.6923 199.1 1923.0769 201.1 7307.6923 203.1 9615.3846 204.6 3076.9231 205.1 7692.3077 205.3 6153.8462 206.2 2692.3077 206.9 1923.0769 209.1 2307.6923 210.6 1923.0769 210.9 4615.3846 216.6 2692.3077 217 2692.3077 217.2 2307.6923 221.2 2692.3077 222.9 2307.6923 230.7 5384.6154 230.7 5384.6154 231.1 5769.2308 233.1 1923.0769 234.7 1923.0769 236.9 1923.0769 239 1923.0769 244.8 2307.6923 245.4 4230.7692 246.8 2307.6923 247 3076.9231 249 2692.3077 249.2 2307.6923 250.8 4230.7692 253 8461.5385 254.9 4615.3846 257 3076.9231 266.7 2307.6923 267 4615.3846 271.1 2307.6923 273 12692 273.5 12692 274.9 10769 287.1 2307.6923 291 3846.1538 291.5 2307.6923 295.1 9230.7692 299.2 3461.5385 315.1 8846.1538 315.5 1923.0769 317.2 57308 334.4 3846.1538 335.2 90000 END IONS BEGIN IONS SPECTRUMID=1024 NAME=6-trans-LTB4 (LMFA03020013) SMILES=C([C@@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O)/C=C\CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=13.99 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=68 58.9 12414 71.2 10690 108.9 3103.4483 113 2758.6207 123.2 8965.5172 129.2 16552 133.3 2413.7931 134.6 2413.7931 134.9 3103.4483 135.1 6206.8966 140.5 2758.6207 140.9 3793.1034 151.1 15517 153.1 8620.6897 154.9 2413.7931 155.2 2758.6207 157.2 10690 158.6 2758.6207 160.6 3103.4483 161 4827.5862 163 5517.2414 167.2 5862.069 167.8 4482.7586 168.2 3103.4483 170.6 3793.1034 170.9 3448.2759 171.2 3793.1034 175 2413.7931 176.9 30345 179 4482.7586 181 11379 191 2413.7931 192.9 9655.1724 195.1 224480 200.8 8275.8621 203.1 13448 204.8 6551.7241 205.1 5517.2414 205.1 5517.2414 210.9 3103.4483 216.7 3103.4483 216.9 3793.1034 217.2 3448.2759 218.9 2413.7931 219.2 2413.7931 227.1 2758.6207 231.1 5172.4138 233 2413.7931 235.1 2413.7931 245.2 7241.3793 249.1 2413.7931 251.1 2758.6207 253 6896.5517 255 7586.2069 256.9 2413.7931 263.2 2413.7931 266.6 3103.4483 266.8 3448.2759 271.2 2758.6207 273.2 19310 275.1 10690 276.1 3103.4483 291.2 3103.4483 295.1 8965.5172 299.1 7241.3793 315 9310.3448 317.2 76897 335.1 140690 END IONS BEGIN IONS SPECTRUMID=1025 NAME=7(8)-EpDPE (LMFA04000034) SMILES=C(CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21(25-20)18-15-13-16-19-22(23)24/h3-4,6-7,9-10,12-15,20-21H,2,5,8,11,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,14-12-,15-13- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.54 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=148 56.6 3888.8889 57.1 7222.2222 58.7 5555.5556 67 6111.1111 67.2 5555.5556 68.7 2777.7778 69 2777.7778 69.2 5000 70.9 3333.3333 71.2 2222.2222 80.9 9444.4444 81.3 6666.6667 82.7 1666.6667 83.2 1666.6667 83.4 2777.7778 91.1 2222.2222 92.9 6666.6667 93.2 5555.5556 94.8 14444 96.9 5555.5556 97.2 6111.1111 106.9 18333 107.9 2222.2222 109.2 135000 110.6 4444.4444 111.1 5555.5556 112.9 71667 116.9 2222.2222 117.2 2222.2222 118.9 3333.3333 119.3 2777.7778 121.1 18889 122.8 8888.8889 123.2 9444.4444 124.7 2222.2222 124.9 4444.4444 125.4 1666.6667 130.8 1666.6667 131.1 2222.2222 132.8 6666.6667 135 62778 136.9 2777.7778 137.4 1666.6667 141.1 48889 142.8 1666.6667 145.2 2222.2222 145.4 2222.2222 147.2 8333.3333 148.5 2222.2222 149 12222 151 3333.3333 152.9 5555.5556 153.4 2777.7778 153.9 3333.3333 156.9 4444.4444 157.1 4444.4444 157.4 3888.8889 158.9 1666.6667 159.2 2777.7778 160.6 2222.2222 160.8 4444.4444 161.3 7222.2222 163.1 5000 169.1 2222.2222 172.6 4444.4444 173 5555.5556 175 7777.7778 175.3 6666.6667 176.9 3888.8889 178.8 2777.7778 180.7 1666.6667 180.9 1666.6667 181.2 1666.6667 182.6 1666.6667 183.1 4444.4444 187.1 2777.7778 189 98889 192.8 2777.7778 193 2777.7778 193.2 2222.2222 194.9 2777.7778 195.1 2222.2222 198.7 1666.6667 199 1666.6667 200.8 26111 202.9 3333.3333 203.1 5000 205.1 1666.6667 207.1 1666.6667 210.9 2777.7778 212.9 1666.6667 215.3 3333.3333 217 5000 219 2222.2222 222.9 2222.2222 226.5 1666.6667 227 13889 228.9 4444.4444 229.2 3333.3333 229.5 2222.2222 230 11111 230.7 1666.6667 231.2 2777.7778 234.2 2222.2222 235.1 1666.6667 238.6 2777.7778 239.3 2222.2222 241 1666.6667 242.6 2222.2222 242.8 6666.6667 243.1 9444.4444 243.6 2777.7778 245.1 14444 247 1666.6667 252.8 2777.7778 253.1 1666.6667 254.8 4444.4444 256.8 2777.7778 257.2 2777.7778 258.9 1666.6667 261 4444.4444 261.3 3333.3333 262.9 5555.5556 263.1 3333.3333 263.3 2222.2222 265.2 2222.2222 267.2 2222.2222 270.9 3333.3333 274.5 2777.7778 275.2 3888.8889 278.6 1666.6667 279.1 3888.8889 281.3 27778 283.2 13333 285.8 1666.6667 294.5 1666.6667 295 3333.3333 297.4 2222.2222 299.1 15000 303.1 9444.4444 307.9 1666.6667 311.1 1666.6667 315.2 1666.6667 322.9 20556 324.8 3888.8889 325.2 5000 325.5 3333.3333 342.8 23889 END IONS BEGIN IONS SPECTRUMID=1026 NAME=7(RS)-ST-delta8-11-dihomo-IsoF (LMFA04020530) SMILES=O[C@H]([C@H]1O[C@@H](C/C=C\CCCCC)[C@H](O)C1)/C=C/C(CCCCCC(=O)O)O FORMULA=C22H38O6 INCHI=InChI=1S/C22H38O6/c1-2-3-4-5-6-9-12-20-19(25)16-21(28-20)18(24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=397.2590 COLLISION_ENERGY=-15 - -25 RTINSECONDS=10.25 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=182 58.8125 6666.6667 68.95 952.381 85.1 952.381 94.5 1904.7619 95 1904.7619 95.4 952.381 96.9 1904.7619 98.7 1428.5714 110.7 1428.5714 112.9393 36190 116.5 952.381 135.1 1428.5714 138.8 4285.7143 139.15 952.381 140.9 19048 142.9542 22381 146.8 2380.9524 148.9963 20476 151.25 952.381 152.8 1428.5714 153 952.381 156.425 1428.5714 156.9 16190 160.3 1428.5714 160.7 1428.5714 160.9667 2857.1429 163.15 2857.1429 164.8 4285.7143 165 1428.5714 165.25 952.381 167.1 6190.4762 167.4 3333.3333 168.8 2380.9524 169.2133 10000 171.1 1428.5714 172.3 1428.5714 173.0583 7142.8571 173.3 2857.1429 174.5 1428.5714 174.875 5238.0952 177.2 2857.1429 178.6 952.381 179 1428.5714 180.8 9523.8095 181.1 3809.5238 181.4 2857.1429 182.7 31905 183.2556 13333 184.7 952.381 186.8 2380.9524 188.5 1904.7619 188.9 4285.7143 189.1 7142.8571 190.8 1904.7619 191.1833 3809.5238 192.9258 31429 194.9182 28095 195.5 1904.7619 195.8 952.381 196.7 1428.5714 196.9 1904.7619 198.7 952.381 199.1 2380.9524 201.0372 105240 204.6 1428.5714 205 1904.7619 205.2 2857.1429 206.6 1904.7619 207.0667 3809.5238 209.0567 64286 211.002 76667 213.0286 10952 215 3809.5238 215.5 952.381 216.9479 216190 219.3 3809.5238 220.9 9047.619 221.2 1904.7619 224.7 3809.5238 225.2 3333.3333 226.72 4285.7143 227.2222 27143 228.5 1428.5714 228.8143 11905 230.8 3333.3333 231.12 3333.3333 232.9185 100480 234.1 1428.5714 234.9 1904.7619 235.1 1904.7619 235.3 2857.1429 236.82 6190.4762 237.1 3809.5238 237.3 5238.0952 238.65 5238.0952 239.5 1428.5714 239.75 1428.5714 241 952.381 242.9 1904.7619 243.2 1904.7619 244.8735 45238 245.3767 10952 245.6 3333.3333 246.85 1428.5714 248.7 2380.9524 248.9 4285.7143 251 952.381 251.4 952.381 252.8353 10952 253.2 4285.7143 253.4 1904.7619 254.5833 10000 255.05 45238 255.9 1428.5714 256.9 2857.1429 257.1 1428.5714 260.5 952.381 261.2 2380.9524 262.8 952.381 263.1 2380.9524 264.75 1428.5714 265.2 1428.5714 268.5 1904.7619 268.9167 3809.5238 269.225 1428.5714 271 2857.1429 271.3 1428.5714 271.98 13333 272.3 1428.5714 272.6 1428.5714 272.8286 7619.0476 274.425 3333.3333 274.8 1904.7619 275.15 952.381 276.8053 27143 282.7 1428.5714 284.5 1428.5714 284.7 1904.7619 285.1 2380.9524 286.9 1428.5714 288.7 2380.9524 290.8 1428.5714 291.9 952.381 292.5 1904.7619 293.1 5238.0952 294.93 3333.3333 295.3 2857.1429 296.4 1904.7619 296.6 1904.7619 297.03 12381 299.0059 17619 299.4833 2380.9524 302.9 952.381 308.8 1904.7619 312.5 2380.9524 313.2 2857.1429 314.2 1428.5714 315.1333 10952 315.9 5238.0952 316.6 1904.7619 317.1308 10000 317.8 952.381 318.5 952.381 319.1 2380.9524 333.125 1428.5714 334 1428.5714 336.3 952.381 336.84 3333.3333 337.0571 12857 337.775 1428.5714 338.3 952.381 342.8 2857.1429 343.2 6190.4762 343.4 1904.7619 357.3 2380.9524 361.0667 5238.0952 361.4833 2857.1429 376.8 952.381 378.9 3333.3333 379.1 8095.2381 379.4 4285.7143 397.2403 427620 END IONS BEGIN IONS SPECTRUMID=1027 NAME=7,17-DiHDPA (LMFA04030019) SMILES=C(CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-12,16-17,20-21,23-24H,2,4,9,13-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,16-11+,17-12+/t20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=14.71 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=39 118.95 50000 143.0261 465000 156.8375 15000 157.1 12500 196.9 10000 198.82 100000 199.2481 387500 201.0857 185000 202.9815 220000 206.2 20000 217.0094 760000 217.7 17500 218.9423 115000 227.2 20000 228.9 10000 245.0467 347500 247.3 15000 262.8071 32500 263.1977 240000 272.8 12500 273 15000 274.2333 75000 281.2 307500 293 10000 299.075 47500 300.8 37500 301.1875 32500 320.6 10000 320.93 62500 321.2154 22500 325.1 32500 325.34 17500 340.7 20000 340.9 17500 341.3 12500 343.2 37500 343.4 25000 360.625 37500 361.0545 67500 END IONS BEGIN IONS SPECTRUMID=1028 NAME=7,8-DiHDPE (LMFA04000039) SMILES=C(CC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(23)21(24)18-15-13-16-19-22(25)26/h3-4,6-7,9-10,12-15,20-21,23-24H,2,5,8,11,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,14-12-,15-13- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=18.67 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=94 57.7 2000 59.2 1600 72.8 9600 94.6 1600 97.2 6400 106.8 2400 107.1 3200 108.9 15600 111.3 2800 113.1 31600 117 4000 120.8 2800 121.1 4000 121.3 2800 122.9 2000 125.1 2000 127.1 44000 133.3 2800 135.2 6000 141 22800 143.1 3200 144.9 1600 146.8 2000 147 2400 147.3 2400 153.1 9600 157 1600 158.8 1600 160.8 2800 161 2000 163.3 1600 165 2000 168.7 1600 171.1 58000 172.8 1600 173.1 2800 173.3 2000 175 1600 175.2 2000 176.6 1600 183 1600 185.1 2800 189.3 41200 192.7 1600 195 1600 195.6 2000 197.1 3200 200.9 4000 201.1 4800 202.8 6800 212.8 2800 215.2 1600 217 26400 217.7 2800 219.1 11200 219.6 2000 224.7 2000 226.7 2400 227 2000 227.3 2800 228.9 2800 230 4800 231.2 2000 234.7 1600 237 2800 242.9 2000 243.1 2000 243.3 2000 244.6 2000 245.1 5600 245.3 4400 246.9 3200 247.4 3600 249.6 1600 252.6 2800 255 2800 256.6 1600 256.9 2000 257.2 2400 261 1600 263.2 2400 272.9 3600 277.1 1600 279.1 8000 281.1 22400 299.4 12400 300.7 7200 313 1600 317.1 2400 321 6800 325.5 3600 340.9 10800 343 19200 361.4 149200 END IONS BEGIN IONS SPECTRUMID=1029 NAME=(+/-)-7-HDoHE (LMFA04000025) SMILES=C(CC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.97 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=124 56.8 2000 57 2000 58.6 2000 59 6000 66.8 2400 67.3 1600 68.9 2000 90.9 1600 92.8 8000 93.2 7600 94.7 4800 95 4800 95.2 6400 97.2 7200 105.2 1600 106.7 2800 107 2800 107.3 2800 108.5 2400 109 5600 109.4 4800 111.1 3200 111.8 1600 113.1 38800 116.7 2000 117.1 4400 119 3600 120.9 11200 122.7 2400 123.3 3600 128.9 2800 130.7 2800 131.4 2800 132.9 6800 132.9 6800 133.2 8400 135.1 9600 137.1 2400 141.1 141200 143.1 2400 144.6 2000 144.9 1600 145.3 2400 146.4 1600 147 13200 148.8 7600 149.3 6000 156.8 2800 157 2800 157.2 2000 158.4 2000 159.3 4000 161.2 7200 163.2 7600 165.3 1600 167.1 1600 169.1 1600 170.9 1600 172.6 4400 173 4400 173.2 7200 174.9 10000 178.5 2800 178.7 3600 178.9 4000 179.1 4400 181.3 1600 183 2800 183.3 3600 186.9 4000 189.1 13600 192.8 1600 195.2 2400 201.1 86400 203.2 4000 207.1 2800 209 1600 211.2 1600 214.8 1600 215.1 2800 216.6 2400 219 2000 219.3 2800 227.3 28000 229.1 2800 230.1 4400 230.4 6800 231.1 2000 234.8 2000 237.2 2000 238.9 2400 242.7 2000 243.4 2000 245.1 18000 247.1 2800 247.3 3600 248.5 1600 253.3 3200 254.5 1600 254.8 1600 255 2800 256.6 2800 257.1 2400 258.6 2000 258.8 1600 259.1 2000 260.2 2000 261 7600 262.7 3200 263.1 2000 265.2 2000 271.2 1600 274.7 1600 274.9 2400 278.8 1600 281.4 101200 283.2 12000 295.2 2400 299.4 12000 303.2 9200 307.9 1600 323 13600 325.1 14400 343.3 40800 END IONS BEGIN IONS SPECTRUMID=1041 NAME=8-iso-PGE1 (LMFA03110002) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.37 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=19 113.1944 18421 176.8478 177370 194.8644 276320 209.0492 103680 210.8083 48947 217.0927 56316 219.1578 50000 221.0905 187370 222.96 51579 235.0607 3016300 248.9105 84211 270.959 228420 273.1496 737890 292.8691 714740 308.9291 101050 310.8576 276840 317.1599 6391600 335.2567 1246800 352.932 535790 END IONS BEGIN IONS SPECTRUMID=1030 NAME=8(9)-EpETE (LMFA03000001) SMILES=C(CCC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b4-3-,7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.98 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=177 56.7 1034.4828 56.9 4827.5862 57.4 1034.4828 59.1 15172 67.1 4137.931 69.1 36552 70.9 2758.6207 71.1 1724.1379 71.3 1034.4828 81 2068.9655 82.8 1724.1379 83.2 1379.3103 84.9 2413.7931 91.1 1034.4828 92.9 4827.5862 92.9 4827.5862 93.1 4827.5862 93.3 4482.7586 94.8 14828 97 2758.6207 97.3 1034.4828 98.9 1034.4828 99.3 1379.3103 104.7 1379.3103 105 1034.4828 105.3 1724.1379 106.8 3448.2759 107.2 3448.2759 107.8 1034.4828 108.4 1724.1379 109 9310.3448 111.2 7241.3793 113.2 1034.4828 114.9 1034.4828 116.6 1724.1379 116.9 3103.4483 117.2 2068.9655 118.7 1379.3103 119 1034.4828 119.4 1379.3103 121.1 20345 123 37586 125.1 3793.1034 127 44483 130.9 2413.7931 131.6 1379.3103 133 5517.2414 135.1 12759 137 3448.2759 139 21724 140.7 19655 142.8 1379.3103 143.1 2413.7931 144.8 1034.4828 147.1 3103.4483 149.1 58276 150.3 1034.4828 151.1 2413.7931 151.4 1379.3103 153 2068.9655 155.1 53793 156.8 1034.4828 158.5 1724.1379 158.8 3793.1034 161 26897 161.9 1034.4828 163.2 8965.5172 164.8 2413.7931 165.1 2413.7931 166.9 65172 167.7 7586.2069 168.2 8965.5172 169 5862.069 171.1 4827.5862 172.8 1379.3103 173.3 2068.9655 175.1 4827.5862 175.9 5172.4138 177 15862 178.5 1034.4828 179.2 1724.1379 180.7 3103.4483 181 5862.069 182.9 4482.7586 183.3 3793.1034 184.8 1379.3103 185.2 1379.3103 187 1724.1379 187.2 2068.9655 188.6 2068.9655 189.2 7931.0345 189.9 15172 190.4 17586 190.9 16207 192.9 4137.931 194.7 2413.7931 195 1724.1379 195.2 3103.4483 196.5 1379.3103 196.8 1379.3103 197.2 1034.4828 198.9 1034.4828 199.2 1034.4828 199.4 1034.4828 200.9 14483 202.8 1034.4828 203 2758.6207 203.3 2413.7931 204.9 2413.7931 205.3 3793.1034 206.9 2413.7931 207.2 2413.7931 207.5 2758.6207 209.1 3103.4483 211 2068.9655 213 3448.2759 214.1 2413.7931 214.8 1379.3103 215.1 2758.6207 217.1 6551.7241 217.4 1379.3103 219.1 9310.3448 220.9 5172.4138 221.3 2068.9655 223.1 1724.1379 226.7 1034.4828 227 3793.1034 227.3 4137.931 228.6 1724.1379 228.8 4137.931 229 4482.7586 229.2 3448.2759 229.4 2758.6207 230.9 2758.6207 231.2 2758.6207 233 6206.8966 235.1 71379 236.8 1724.1379 237.2 1724.1379 238.5 1034.4828 239.1 1034.4828 240.5 1034.4828 241.1 1034.4828 241.8 1724.1379 245.1 1034.4828 245.3 2758.6207 247.1 1724.1379 247.4 1034.4828 248.3 1034.4828 248.6 3448.2759 249 2758.6207 249.2 3448.2759 250.4 1034.4828 250.8 1379.3103 252.6 1379.3103 253.1 2758.6207 253.6 1034.4828 255.2 46552 256.5 3793.1034 257.1 12414 260.8 1379.3103 261.1 1379.3103 261.8 1034.4828 266.8 1724.1379 267 3103.4483 268.6 1379.3103 269 3793.1034 271 1724.1379 271.4 1379.3103 273.3 13448 277.2 9655.1724 280.9 1724.1379 281.3 1034.4828 289 4137.931 297.1 10000 299.2 13103 317 42414 END IONS BEGIN IONS SPECTRUMID=1031 NAME=(+/-)8,9-EpETrE (LMFA03080003) SMILES=C(C1OC1C/C=C\CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.62 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=152 56.8 4285.7143 57.1 4761.9048 58.8 10000 64.9 1428.5714 66.7 2380.9524 67 2380.9524 67.2 3809.5238 68.8 60000 70.9 1428.5714 71.1 1428.5714 72.7 1904.7619 73 1428.5714 73.3 1428.5714 80.9 2380.9524 82.9 2380.9524 83.3 2380.9524 85 3809.5238 85.3 3333.3333 93.1 9047.619 94.6 1904.7619 94.9 3333.3333 95.2 5238.0952 98.8 1904.7619 99.2 2380.9524 104.8 1428.5714 105.1 1428.5714 106.7 3333.3333 106.9 3809.5238 107.1 4761.9048 109.2 9047.619 111 7619.0476 113.2 5238.0952 116.8 2857.1429 117 2857.1429 119.2 1428.5714 121.2 5714.2857 123.2 78571 124.9 5714.2857 127 82381 130.6 1428.5714 133.1 2380.9524 134.9 2380.9524 135.2 2857.1429 136.4 1428.5714 137 19048 139 43810 140.9 11905 143 2857.1429 146.8 1428.5714 148.9 11429 151.2 77619 152.8 2857.1429 153 1428.5714 155 120000 156.8 1428.5714 158.5 1904.7619 160.7 2380.9524 161.3 2380.9524 162.9 45238 164.9 5714.2857 167.1 121900 167.9 17619 169 5238.0952 169.3 3333.3333 171.1 4761.9048 173.1 1428.5714 175.1 2857.1429 177 7142.8571 177.9 2857.1429 179.2 67619 181 4761.9048 182.5 3333.3333 183.1 6190.4762 188.7 2380.9524 191.2 8571.4286 191.9 9047.619 192.4 6190.4762 192.7 10476 193.2 10952 194.5 1904.7619 194.8 7619.0476 195.3 7619.0476 196.6 1904.7619 199.8 2380.9524 200.1 1904.7619 200.9 1428.5714 203.2 28095 204.7 1428.5714 205.1 3333.3333 206.9 4761.9048 207.3 5714.2857 208.4 1428.5714 208.8 2857.1429 209.3 3333.3333 210 1428.5714 210.8 2380.9524 211 1904.7619 211.3 1428.5714 215 6666.6667 216.8 1428.5714 217.3 2380.9524 219.4 6666.6667 220.4 1428.5714 221 15714 222.8 2380.9524 223 2380.9524 223.4 1428.5714 223.9 1904.7619 224.9 1428.5714 225.3 1428.5714 229.3 11429 230.6 2380.9524 230.9 3333.3333 231.3 3333.3333 232.6 3333.3333 232.9 6666.6667 233.2 2857.1429 234.9 5714.2857 235.4 1428.5714 236.8 32381 239 4761.9048 239.2 4285.7143 240.9 1428.5714 246.8 2380.9524 247.3 2857.1429 248.7 1904.7619 248.9 1904.7619 249.3 1428.5714 251 4285.7143 252.7 1904.7619 252.9 1904.7619 254.6 2380.9524 254.8 4285.7143 257.3 83810 258.9 10952 263 2380.9524 263.2 3809.5238 263.5 1904.7619 268.6 1428.5714 270.5 3333.3333 270.8 4761.9048 271 4761.9048 271.3 3333.3333 275.1 32857 279.1 18095 283.1 2857.1429 283.5 3809.5238 289 1428.5714 291.1 8095.2381 299 20952 301.3 47619 319.2 107620 END IONS BEGIN IONS SPECTRUMID=1032 NAME=8S,15S-DiHETE (LMFA03060050) SMILES=C(/C=C/[C@@H](O)C/C=C\CCCC(=O)O)=C/C=C/[C@@H](O)CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=13.57 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=127 85.3 2000 92.7 7333.3333 93.125 2000 107.3 2666.6667 108.9 16667 110 2666.6667 110.5 2666.6667 111.0667 16000 113.1833 60667 119 2000 122.8309 115330 123.1 115330 123.263 134670 124.7625 3333.3333 125.225 6000 127.0508 274000 132.9 3333.3333 133.075 5333.3333 134.8 3333.3333 135.2 2666.6667 138.6 2666.6667 139.0824 25333 143.075 2666.6667 146.8 6000 147.02 7333.3333 147.3 2666.6667 151.025 2000 152.8 5333.3333 153.3 2000 155.012 477330 156.9333 4666.6667 157.3 2666.6667 158.7833 4666.6667 159.1 2000 160.8833 6666.6667 163.0851 82667 164.75 5333.3333 165.3 3333.3333 169.0208 26667 170.894 82667 172.5 2000 172.7 6666.6667 172.88 12000 173.1563 26000 174.9 4666.6667 176.9752 211330 179.1154 85333 181 3333.3333 183.2 2666.6667 186.9 2000 188.9 3333.3333 189.8375 14667 190.1167 24000 190.4 24000 191.0722 158000 192.4 2666.6667 192.9368 86667 194.6 6666.6667 194.9 13333 195.3308 4666.6667 197.1095 36000 198.6 2000 199.1 4666.6667 200.819 16667 201.2167 42667 203.0714 19333 204.7 2666.6667 204.9286 4000 205.2 3333.3333 207 30000 208.0683 432670 209 4000 209.2 4666.6667 210.8286 6000 211.1 2666.6667 211.4 2000 213.1 2000 215.1 3333.3333 216.982 174000 218.4 2666.6667 218.9714 53333 221.1161 289330 222.9 3333.3333 223.3 2666.6667 227.15 2666.6667 229 4000 230.9258 43333 232 2000 233.125 2000 233.3 2666.6667 235.0903 776000 237.0167 8000 237.4 4666.6667 238.9 2000 244.96 8000 246.5 2000 246.98 8000 247.3 4000 249.1 7333.3333 251.1625 6666.6667 251.7 3333.3333 252.9909 34000 253.4 4000 254.6 5333.3333 255.0533 36000 260.975 2666.6667 264.05 2000 265 2666.6667 265.3 2000 266.6 2666.6667 267.2 10000 271.0667 12000 273.1178 324670 275.0059 66667 280.1 2666.6667 289.2 6666.6667 291.1625 149330 294.8235 62000 298.7 3333.3333 299.2636 32667 303 3333.3333 307 6000 307.3333 6000 314.5 6000 314.9242 56000 317.1635 724670 335.1773 1294700 END IONS BEGIN IONS SPECTRUMID=1033 NAME=8,9-DiHETE (LMFA03060076) SMILES=C(CCC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b4-3-,7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=15.39 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=65 69.2 2413.7931 73.3 7931.0345 109.1 2068.9655 111.2 10000 120.8 2413.7931 121.2 2413.7931 122.9 10345 123.2 10345 127.1 42414 134.9 2413.7931 137 2068.9655 138.9 6206.8966 140.9 26897 149.1 23793 154.8 36207 157.1 9655.1724 159 2068.9655 161.1 7586.2069 166.8 15517 170.9 7586.2069 177.1 18966 179.1 5862.069 183.3 2068.9655 185 155860 187.1 2413.7931 189.1 4137.931 190 8965.5172 192.7 7586.2069 193.1 7931.0345 200.9 7586.2069 206.9 8620.6897 208.6 2068.9655 208.8 4482.7586 209.1 2758.6207 210.9 3103.4483 216.6 2413.7931 216.9 6206.8966 219 2068.9655 219.5 2413.7931 221.2 2068.9655 230.7 4482.7586 230.9 5862.069 231.2 2068.9655 244.8 2068.9655 246.9 2068.9655 248.6 2068.9655 248.9 2413.7931 251 2758.6207 252.9 7931.0345 255.3 21724 267.2 5172.4138 270.9 2068.9655 271.3 2413.7931 272.9 14483 274.9 8965.5172 275.9 2068.9655 291 3448.2759 291.3 2413.7931 295.1 9310.3448 299.3 16552 303.2 2413.7931 307.1 2758.6207 314.9 7931.0345 317.4 55172 335.3 206210 END IONS BEGIN IONS SPECTRUMID=1034 NAME=(+/-)8,9-DiHETrE (LMFA03050006) SMILES=C(C(O)C(O)C/C=C\CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=17.93 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=43 72.9 4838.7097 73.1 5161.2903 111.3 6774.1935 113 10000 122.7 7096.7742 123.1 7419.3548 126.9 35484 138.7 4193.5484 139.1 5483.871 141.1 18387 151.1 8387.0968 155.3 17419 157 6129.0323 161 4193.5484 162.9 3548.3871 163.3 3225.8065 167 11290 172.8 2903.2258 179 8064.5161 180.7 5161.2903 181.3 4516.129 185 84194 191 3870.9677 194.9 5483.871 201.2 6129.0323 203.1 3548.3871 209.1 13548 232.9 7419.3548 249 3870.9677 253.1 2903.2258 254.9 21290 256.6 3548.3871 257.2 17419 268.9 3870.9677 273.1 2903.2258 275.3 11290 277 8064.5161 291.3 3870.9677 297.1 6774.1935 301.2 21935 317 13226 319.3 68065 337.2 276130 END IONS BEGIN IONS SPECTRUMID=1053 NAME=9-HETE (LMFA03060089) SMILES=C(O)(=O)CCC/C=C\C=C\C(O)C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.07 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=132 56.9 1600 58.8 8800 59.3 5200 66.8 1200 68.9 16000 71.2 1200 72.8 1200 84.7 1200 92.9 2400 93.3 3200 94.8 3200 107 1600 107.4 2000 112.6 2000 112.6 2000 113.3 1600 116.7 1600 117.1 1200 118.6 1600 121.3 1200 123 28000 127.1 6400 130.7 1200 131 1200 137 2400 138.8 16400 140.9 12400 142.6 1600 142.9 2000 143.1 1200 147 1200 148.8 5200 151.3 50000 154.7 3200 155.2 3200 160.7 4400 161.2 4800 162.7 2400 163.3 2400 164.9 2400 165.2 1600 167.1 77600 167.8 14000 168.1 13600 168.7 1600 170.7 1600 171 1200 171.2 2000 174.5 1200 175.1 1200 177.1 4400 177.9 2800 178.2 2000 179 46400 180.8 1600 182.5 2000 182.7 2400 183.1 2000 183.3 1200 186.7 1600 187.2 1200 190.8 2000 192 1600 192.5 3200 193 10400 194.6 2400 194.9 2400 195.3 2800 197.3 1200 199 2000 200.1 1600 200.3 1200 202.9 8000 203.4 9200 204.8 2000 205.3 1200 206.7 1600 207 3600 207.7 1200 209.8 2000 210.9 1600 214.9 8800 216.1 1200 216.7 1200 217.3 1200 218.9 2400 219.1 2400 221.1 7200 222.9 1200 223.3 1200 229.1 4800 230.7 2400 231 2800 232.7 4000 233.4 1200 235.3 3600 236.2 1600 237 36800 238 1200 238.5 2000 238.8 6000 239.2 2800 247.2 1200 248.9 1200 249.2 1600 250.6 1600 250.8 2800 251.2 4000 252.8 1200 254.6 2000 254.8 3600 255.3 2400 257.3 37600 258.7 6400 259.1 7600 260.7 1200 267 1600 270.9 3200 271.1 3200 274.5 1200 275.1 10000 279.2 14000 283.3 1200 283.5 1200 288.6 1200 289.2 1200 290.7 2000 291 2800 299.2 16000 301.3 23200 303.6 1200 319.1 82000 END IONS BEGIN IONS SPECTRUMID=1035 NAME=8-epi-8-F3t-IsoP (LMFA03110359) SMILES=C(CCC/C=C\C[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=6.98 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=39 110 3103.4483 110.2 2758.6207 111.1 3103.4483 127.2 13448 155.1 16897 158.9 4827.5862 159.2 4827.5862 159.4 5862.069 160.7 3103.4483 161.3 3103.4483 171.1 3103.4483 177 6896.5517 179.1 9655.1724 192.9 20690 195.2 2758.6207 205.3 3103.4483 208.8 12414 217.1 7241.3793 226.9 3793.1034 244.9 3793.1034 245.3 3448.2759 247.2 3103.4483 248.9 3103.4483 253.1 10345 261.1 9655.1724 268.8 6206.8966 269 7241.3793 269.2 5517.2414 271.1 16207 279.2 2758.6207 287.3 4482.7586 289.3 23103 290.9 6551.7241 297.4 19310 306.9 51034 314.6 6206.8966 315.3 30000 333.3 56552 351.2 245520 END IONS BEGIN IONS SPECTRUMID=1036 NAME=8-F3t-IsoP (LMFA03110355) SMILES=C(CCC/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=6.62 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=34 110 3103.4483 110.9 2758.6207 116.7 3448.2759 127.2 13103 155 26897 159.1 9655.1724 161 3103.4483 177.2 7586.2069 178.5 3448.2759 179.1 7931.0345 193 17931 209.1 14483 217.2 5862.069 217.4 5172.4138 226.8 4482.7586 227.1 3448.2759 245.4 5172.4138 246.9 2758.6207 253.2 15172 261 10000 261.2 5517.2414 262.8 2758.6207 268.9 7931.0345 271.3 12069 279.1 3103.4483 286.8 3103.4483 287.2 3793.1034 289.2 20345 291.1 7586.2069 297.4 30000 306.9 48621 315.3 23448 333.3 62759 351.2 267240 END IONS BEGIN IONS SPECTRUMID=1037 NAME=(+/-)-8-HDoHE (LMFA04000026) SMILES=C(CC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21(23)19-16-13-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,19,21,23H,2,5,8,11,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,14-13-,15-12-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.15 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=105 66.8 2608.6957 67.2 3913.0435 68.9 3913.0435 69.2 3043.4783 70.7 1304.3478 71.2 1304.3478 81.1 11304 92.7 2608.6957 93.3 2173.913 95.1 10870 98.8 1304.3478 107.1 6956.5217 109 97391 111.2 2173.913 112.8 2608.6957 113.3 1739.1304 116.7 1304.3478 117.1 2608.6957 118.8 2173.913 119.1 1304.3478 120.9 2608.6957 121.3 2173.913 123 2608.6957 123.3 1739.1304 125.1 2608.6957 130.9 1304.3478 133.1 1739.1304 133.4 2173.913 135.1 33913 136.6 1304.3478 136.9 1304.3478 146.9 1304.3478 147.2 1304.3478 148.8 7826.087 152.7 3478.2609 152.9 5652.1739 153.2 6521.7391 160.8 3478.2609 163 2608.6957 163.2 1739.1304 172.9 1304.3478 173.1 1739.1304 174.9 3478.2609 175.2 1304.3478 176.8 1304.3478 178.4 1304.3478 178.6 1304.3478 178.8 3043.4783 179.2 3478.2609 180.8 2173.913 187 2608.6957 187.3 3043.4783 189.3 120870 193.1 2608.6957 194.6 1304.3478 195.1 1304.3478 200.7 6086.9565 201.2 6086.9565 206.9 1304.3478 213.2 1739.1304 214.9 1739.1304 216.8 5217.3913 217.4 1739.1304 218.9 1304.3478 219.2 1739.1304 229.1 1304.3478 236.7 1739.1304 237.2 1739.1304 238.6 3478.2609 239.1 2173.913 243.1 8695.6522 244.8 1304.3478 254.6 2173.913 254.8 1739.1304 256.8 2173.913 257.1 2173.913 258.6 2173.913 259 1304.3478 260.7 6086.9565 262.7 1739.1304 263.1 1304.3478 270.8 1304.3478 273 1304.3478 274.8 1739.1304 275.1 2173.913 276.8 1304.3478 278.8 1304.3478 279.1 2608.6957 281 6956.5217 282.6 9565.2174 283 10870 285.1 1739.1304 294.5 1739.1304 294.7 1739.1304 295.1 2173.913 298.6 1739.1304 299.2 6521.7391 303.2 13478 308 1304.3478 314.9 2173.913 315.2 1304.3478 322.7 12609 325.3 1304.3478 327.7 2173.913 342.9 18261 END IONS BEGIN IONS SPECTRUMID=1038 NAME=(+/-)-8-HEPE (LMFA03070028) SMILES=C(CCC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.23 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=82 59 12069 93.3 2068.9655 106.9 3793.1034 107.2 2068.9655 108.7 4482.7586 109 5172.4138 109.2 5517.2414 111.1 7931.0345 113 2413.7931 117 2068.9655 117.2 2068.9655 121.2 4137.931 122.9 2413.7931 123.3 3103.4483 125.3 2068.9655 127.2 29310 130.9 2758.6207 131.1 3448.2759 132.8 3448.2759 133.3 2758.6207 135 4482.7586 135.3 3793.1034 137.2 3103.4483 141.2 15517 142.6 2068.9655 146.8 2413.7931 146.8 2413.7931 149.2 10690 155.1 172760 159 5172.4138 161.2 85172 163.3 11034 168.8 3448.2759 169 3448.2759 169.3 2413.7931 171.2 2758.6207 173.1 2413.7931 174.5 2758.6207 174.8 4827.5862 175.2 5517.2414 175.8 3793.1034 179 2068.9655 181.2 3103.4483 189.2 6551.7241 190.2 10000 191 8965.5172 192.9 2413.7931 196.8 3103.4483 200.9 22759 205.2 2068.9655 208.8 3793.1034 210.9 2068.9655 212.6 4137.931 213.1 6206.8966 215 2758.6207 216.8 3448.2759 219 3103.4483 219.2 3448.2759 219.4 2758.6207 220.8 4137.931 221 3793.1034 221.4 2758.6207 228.9 3793.1034 230.8 2758.6207 232.8 4827.5862 235 44138 239 2758.6207 248.4 2758.6207 248.9 2068.9655 249.1 2758.6207 253 3103.4483 255.3 91724 256.9 8275.8621 266.6 2413.7931 269.1 2068.9655 273.4 15517 276.6 7241.3793 289.1 3793.1034 296.6 4827.5862 296.9 11724 299.2 34483 317.1 52069 END IONS BEGIN IONS SPECTRUMID=1039 NAME=8-HETE (LMFA03060086) SMILES=C(=C/CCCC(=O)O)/CC(O)/C=C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.76 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=36 58.9534 42083 111.0771 63333 117.145 8333.3333 126.9811 261250 137.0133 44583 140.9122 78333 150.9673 60833 154.9855 3475800 163.0928 1402500 165.049 32917 168.8643 14167 177.1837 50000 191.0939 41667 192.0662 71250 192.9 22917 193.172 36250 194.8105 22917 203.1171 357080 214.8763 59167 219.3143 21250 221.0673 33750 229.1833 15833 231.0333 9583.3333 233.0032 34167 236.9055 241670 238.925 17500 254.94 31667 257.179 1691200 259.0448 40000 271.0133 37917 275.1576 243330 278.944 110830 291.2697 40000 299.014 110000 301.2161 1312900 319.1843 990420 END IONS BEGIN IONS SPECTRUMID=1040 NAME=8-HETrE (LMFA03050030) SMILES=C(/C=C/C(O)CCCCCCC(O)=O)=C/C/C=C\CCCCC FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+ ADDUCT=[M-H]- PEPMASS=321.2435 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.42 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=18 141.2 13846 157 228080 163 108080 171.2 5384.6154 205.3 6923.0769 217.1 5769.2308 233 5000 237 5384.6154 238.9 12308 254.9 5000 259.3 37308 261 8461.5385 277.3 6153.8462 281.1 11538 285.2 5769.2308 300.8 11538 303.3 424620 321.2 154620 END IONS BEGIN IONS SPECTRUMID=1054 NAME=9-HODE (LMFA02000151) SMILES=C(CCCCCCC(=O)O)C(O)/C=C/C=C\CCCCC FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=20.31 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=3 171.0588 1793800 277.1755 5406300 295.2151 4597500 END IONS BEGIN IONS SPECTRUMID=1042 NAME=8-iso-PGE2 (LMFA03110003) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.21 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=29 174.0333 14545 175.059 150910 189.1372 1290000 192.8966 294550 195.1 7272.7273 205.925 14545 206.4 16364 207.0437 113640 208.784 55455 209.1 13636 217.076 99091 218.75 20909 220.8 7272.7273 221.1692 22727 226.7917 24545 227.1833 53636 233.0625 896360 235.1364 214550 247.0437 45455 267.1889 37273 269.08 67273 271.1423 4661800 289.1064 104550 290.7 20000 291.124 32727 297.07 38182 315.159 1941800 333.1769 1463600 351.1364 115450 END IONS BEGIN IONS SPECTRUMID=1043 NAME=9,10-EpODE (LMFA02000015) SMILES=C(CCCCCCC[C@@H]1O/C/1=C\C=C/CCCCC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,13,17H,2-6,8-9,11-12,14-15H2,1H3,(H,19,20)/b10-7-,16-13-/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=20.98 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=12 121.0693 422500 170.9946 1188800 185.2833 23750 193.0227 72500 210.8333 72500 221.1375 60000 231.0537 102500 236.0071 91250 249.0629 152500 272.9833 155000 275.1192 1400000 293.0856 961250 END IONS BEGIN IONS SPECTRUMID=1044 NAME=9(10)-EpOME (LMFA02000037) SMILES=C(CCCCCCCC1OC1C/C=C\CCCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7- ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.03 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=5 130.9208 320000 170.99 2221700 212.7889 128330 277.1772 3523300 295.2075 2238300 END IONS BEGIN IONS SPECTRUMID=1045 NAME=9,10-epoxystearic acid (LMFA02000326) SMILES=C(CCCCCCCC1OC1CCCCCCCC)(=O)O FORMULA=C18H34O3 INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20) ADDUCT=[M-H]- PEPMASS=297.2435 COLLISION_ENERGY=-20 - -30 RTINSECONDS=24.33 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=4 155.1 280000 171.0588 403330 279.1613 1033300 297.1424 4630000 END IONS BEGIN IONS SPECTRUMID=1046 NAME=9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid (LMFA02000021) SMILES=C(CCCCCCC[C@H](O)[C@H](O)[C@H](O)/C=C\C/C=C\CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h3-4,9,12,15-16,18-20,23H,2,5-8,10-11,13-14H2,1H3,(H,21,22)/b4-3-,12-9-/t15-,16+,18-/m1/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=-20 - -30 RTINSECONDS=8.84 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=5 84.984 396000 136.8983 338000 171.0149 4516000 200.8 116000 201.2857 226000 END IONS BEGIN IONS SPECTRUMID=1047 NAME=9S,10S,11R-trihydroxy-12Z-octadecenoic acid (LMFA02000011) SMILES=C(CCCCCCC[C@H](O)[C@H](O)[C@H](O)/C=C\CCCCC)(=O)O FORMULA=C18H34O5 INCHI=InChI=1S/C18H34O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h9,12,15-16,18-20,23H,2-8,10-11,13-14H2,1H3,(H,21,22)/b12-9-/t15-,16+,18-/m1/s1 ADDUCT=[M-H]- PEPMASS=329.2333 COLLISION_ENERGY=-20 - -30 RTINSECONDS=8.84 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=8 171.0849 261110 211.0805 2692200 229.0703 3918900 246.8333 56667 269.0462 84444 293.1725 406670 311.1492 520000 329.1934 13170000 END IONS BEGIN IONS SPECTRUMID=1048 NAME=9,10,13-TriHOME(11) (LMFA02000168) SMILES=C(O)(/C=C/C(O)CCCCC)C(O)CCCCCCCC(=O)O FORMULA=C18H34O5 INCHI=InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+ ADDUCT=[M-H]- PEPMASS=329.2333 COLLISION_ENERGY=-20 - -30 RTINSECONDS=9.01 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=8 171.0906 862500 201.0871 2063800 269 100000 275.1358 543750 293.1248 953750 309.0284 163750 311.1806 1112500 329.159 14045000 END IONS BEGIN IONS SPECTRUMID=1049 NAME=threo-9,10-Dihydroxystearic acid (LMFA01050527) SMILES=O[C@H](CCCCCCCC)[C@@H](CCCCCCCC(=O)O)O FORMULA=C18H36O4 INCHI=InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m1/s1 ADDUCT=[M-H]- PEPMASS=315.2540 COLLISION_ENERGY=-30 - -35 RTINSECONDS=18.01 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=50 57.6 4250 57.7917 7000 58.9811 73500 68.8421 9750 112.921 27250 116.95 13750 125.0379 22500 127.0288 116250 136.8706 6000 138.805 20500 141.0749 175500 143.0646 79250 152.7 3250 152.9812 3500 154.9952 86000 156.9946 110500 158.7462 9500 168.9667 19000 171.0572 222250 172.9731 29250 179.0818 12250 186.7688 9750 188.8441 31250 190.8647 18250 198.98 12250 201.0624 99000 206.8786 6750 207.1 3750 210.8522 18000 214.925 10500 216.9645 14750 227.1867 14750 228.9075 24250 233.2 3250 234.9267 24000 239.0843 21250 247.06 9000 251.1111 19750 253.1781 13750 255.1367 47000 267 50750 269.1267 17000 275.1222 11250 279.2115 123500 283.2 2500 295.1385 73750 297.2062 590250 311.2477 14250 313.2103 289750 315.2417 1561500 END IONS BEGIN IONS SPECTRUMID=1050 NAME=9S,12S,13S-trihydroxy-10E,15Z-octadecadienoic acid (LMFA02000022) SMILES=C(CCCCCCC[C@H](O)/C=C/[C@H](O)[C@@H](O)C/C=C\CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=-20 - -30 RTINSECONDS=7.83 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=10 171.0526 525000 182.9794 290000 184.8485 150000 209.049 222500 211.1187 3460000 220.9634 627500 229.0679 3075000 239.1111 502500 291.1529 435000 327.1652 435000 END IONS BEGIN IONS SPECTRUMID=1051 NAME=9,12,13-TriHOME (LMFA02000014) SMILES=C(CCCCCCC[C@H](O)/C=C/[C@H](O)[C@@H](O)CCCCC)(=O)O FORMULA=C18H34O5 INCHI=InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=329.2333 COLLISION_ENERGY=-20 - -30 RTINSECONDS=8.86 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=11 138.745 27500 139.1667 73750 157.0827 197500 171.0453 2297500 211.1294 130000 228.9746 238750 269.0118 82500 293.1672 593750 309.074 95000 311.1687 362500 329.1543 11840000 END IONS BEGIN IONS SPECTRUMID=1052 NAME=(+/-)-9-HEPE (LMFA03070029) SMILES=C(CCC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/b4-3-,7-6-,11-9-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=-15 - -25 RTINSECONDS=19.61 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=122 57.1 2333.3333 59.1 10000 66.8 3000 67.2 2666.6667 68.9 29667 71 1333.3333 84.7 1333.3333 85.1 1666.6667 85.3 2000 92.7 2666.6667 92.9 3000 93.3 2000 95 12000 105.4 1333.3333 107 3000 108.8 1333.3333 109 2666.6667 110.9 2000 113.1 1333.3333 116.8 2333.3333 120.9 9666.6667 123.1 48667 124.8 2000 125.3 2000 131.1 2333.3333 133.1 1333.3333 135.3 5666.6667 137 1666.6667 138.9 29000 140.8 16333 142.8 3000 143.3 2333.3333 146.6 1333.3333 147 2333.3333 149.1 87333 151.3 1333.3333 154.7 2333.3333 155.1 2000 158.4 1333.3333 159.1 6000 161 2333.3333 163.1 3333.3333 165.2 1333.3333 167.2 109330 167.7 13000 168.2 13333 169 2666.6667 172.7 1333.3333 173.2 2333.3333 174.8 5333.3333 175.6 4333.3333 176 3333.3333 177.2 26667 180.6 1333.3333 180.8 1666.6667 182.9 4666.6667 184.7 1333.3333 187 1333.3333 188.9 1666.6667 189.4 2333.3333 190.9 10333 192.9 3333.3333 195.2 4000 199.2 1666.6667 199.7 1666.6667 200 1333.3333 200.2 1333.3333 201.1 13667 203 1333.3333 205.1 1333.3333 207 1333.3333 208.7 3000 209.1 1666.6667 209.3 1333.3333 210.8 2000 212.6 3666.6667 213.1 6000 214.5 1666.6667 214.9 2333.3333 215.1 3333.3333 215.3 1333.3333 216.7 2666.6667 217.1 3333.3333 219.4 10000 220.8 2000 221.2 2000 226.8 2000 227 4333.3333 228.7 1666.6667 229.2 2666.6667 231 2333.3333 232.7 3333.3333 233.2 3333.3333 235 44333 236.5 2000 236.7 1666.6667 236.7 1666.6667 239 1666.6667 244.8 2666.6667 245 3000 246.9 1333.3333 248.6 3333.3333 249.2 1666.6667 252.6 1333.3333 253.1 2666.6667 255.2 46667 257.1 9000 261 1666.6667 267 3000 267.2 1666.6667 268.8 1666.6667 269.1 2000 271 1333.3333 273.4 11000 277.2 10000 281.1 1333.3333 289.1 2333.3333 289.3 2666.6667 297.1 13000 298.6 2666.6667 299.3 11333 317.1 63667 END IONS BEGIN IONS SPECTRUMID=1055 NAME=9-L1-PhytoP (LMFA02030005) SMILES=C(CCCCCCC[C@H](O)/C=C/C1CCC(=O)C=1CC)(=O)O FORMULA=C18H28O4 INCHI=InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 ADDUCT=[M-H]- PEPMASS=307.1915 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.82 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=5 185.0287 1331700 197.046 306670 221.1161 160000 289.1358 478330 307.1913 2478300 END IONS BEGIN IONS SPECTRUMID=1057 NAME=C21-15-F2t-IsoP (LMFA03110365) SMILES=C([C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCCC)/C=C\CCCC(O)=O FORMULA=C21H36O5 INCHI=InChI=1S/C21H36O5/c1-2-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26/h5,8,13-14,16-20,22-24H,2-4,6-7,9-12,15H2,1H3,(H,25,26)/b8-5-,14-13+/t16-,17-,18+,19-,20+/m0/s1 ADDUCT=[M-H]- PEPMASS=367.2126 COLLISION_ENERGY=-20 - -30 RTINSECONDS=9.62 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=82 110.6 6666.6667 113.1 16667 140.9 6666.6667 147.1 6666.6667 164.7 6666.6667 165 23333 170.7833 50000 171.1 10000 171.4 10000 173.275 10000 176.7 6666.6667 178.975 13333 179.3 10000 180.8556 63333 190.75 33333 191.1125 33333 192.5 13333 192.884 130000 193.3 13333 195.2 10000 199.2 13333 202.5 20000 202.71 30000 202.9 46667 203.2267 130000 204.4 6666.6667 207.065 143330 209.1 280000 209.6 10000 215 10000 215.2 6666.6667 215.4 10000 216.9333 86667 219.1 23333 219.3 16667 221.1 23333 221.3 6666.6667 222.4 23333 224.7 10000 225.2 50000 225.4 13333 230.9 10000 232.9 20000 233.1 10000 234.7 53333 235.15 140000 241 6666.6667 242.7167 26667 243.0833 23333 243.3333 13333 244.5 6666.6667 248.9 10000 249.2 13333 251 6666.6667 253 16667 260.7 30000 261.1233 353330 263 26667 264.8 6666.6667 268.8 16667 269.2429 56667 269.5 10000 277.2833 196670 279 13333 279.2 16667 286.6 10000 287.1818 110000 292.5 6666.6667 295 10000 295.275 10000 303.025 16667 305.1683 360000 313.0167 26667 313.3 10000 313.6 10000 323.2571 123330 330.6 6666.6667 331 16667 331.4 13333 348.9 6666.6667 367.075 33333 367.4 10000 END IONS BEGIN IONS SPECTRUMID=1058 NAME=(+/-)11,12-DiHETrE-d11 (LMFA03050033) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C(O)C(O)C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H23D11O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=348.3075 COLLISION_ENERGY=-15 - -25 RTINSECONDS=17.1 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=14 167.0593 1370000 179 23333 179.2 16667 180.1 356670 181.2 20000 197.1296 226670 207 16667 208.0222 50000 225.27 50000 286.3 20000 329.8 40000 330.3 40000 330.5 20000 348.2433 306670 END IONS BEGIN IONS SPECTRUMID=1059 NAME=(+/-)14,15-EpETrE-d11 (LMFA03080028) SMILES=C(/C=C\C/C=C\CCCC(=O)O)/C=C\CC1OC1C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H21D11O3 INCHI=InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-/i1D3,2D2,3D2,12D2,15D2 ADDUCT=[M-H]- PEPMASS=330.2969 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.89 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=60 58.9 7500 108.9 30000 121.07 115000 121.6 90000 121.8 132500 122.1389 295000 123.1 22500 123.3625 17500 124.1471 72500 132.9 15000 133.1 10000 147.3 10000 149.3 12500 150.3 12500 150.5 15000 161.1 7500 162.3 10000 162.7 17500 165.8 12500 166.175 7500 173.9 7500 175.1182 435000 176 12500 177 7500 188.4 12500 189.125 15000 193.1 15000 193.2667 25000 193.5 30000 200.45 20000 204.9 30000 205.1 15000 206.1625 20000 208.1333 45000 213.1 12500 213.5 12500 214.3111 105000 217 7500 219.0905 547500 221.675 35000 222.2222 25000 222.6 7500 240.325 12500 240.6 10000 267 40000 267.4 17500 267.6 15000 268.2762 407500 286 15000 286.32 20000 286.5 17500 291 12500 291.2 7500 310.1 7500 310.7 7500 311.1 10000 311.3 12500 312.1882 127500 329.6 22500 330.3182 167500 END IONS BEGIN IONS SPECTRUMID=1060 NAME=(+/-)8,9-EpETrE-d11 (LMFA03080027) SMILES=C(C1OC1C/C=C\CCCC(=O)O)/C=C\C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H21D11O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=330.2969 COLLISION_ENERGY=-15 - -25 RTINSECONDS=23.53 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=63 69.0226 193330 93.15 13333 98.5 13333 98.8 6666.6667 106.7 6666.6667 110.9 10000 122.0326 286670 123.0148 370000 126.8176 126670 127.3 263330 137.3 10000 138.1 16667 138.3 13333 139.0667 126670 147.9 13333 148.8 10000 149.1 6666.6667 154.9145 386670 161.8 36667 162.1625 173330 162.4 36667 165.9 20000 166.2 10000 166.9603 596670 167.9 16667 168.2 20000 174.068 286670 190.0105 276670 202.2 13333 202.55 13333 202.9 16667 203.4 10000 204.2 6666.6667 206.5 13333 211 6666.6667 213.8 73333 214.1 26667 214.3 33333 226.7 10000 231.9 13333 232.2167 16667 240.4 26667 248.4 6666.6667 260.4 10000 266.7 6666.6667 268.2118 210000 270.1 6666.6667 271.2 6666.6667 285.8 10000 286.3 20000 286.5 10000 286.7 10000 290 10000 290.6 6666.6667 291 13333 301.7 6666.6667 312.2 16667 312.4 13333 312.6 13333 329.7 10000 330.28 56667 330.7 23333 331.2 13333 END IONS BEGIN IONS SPECTRUMID=1061 NAME=8,12-iso-iPF2alpha-VI-d11 (LMFA03110364) SMILES=C(CCCC(O)/C=C/[C@H]1[C@@H](O)C[C@@H](O)[C@H]1C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])(=O)O FORMULA=C20H23D11O5 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18+,19-/m0/s1/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=364.3024 COLLISION_ENERGY=-20 - -30 RTINSECONDS=10.53 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=78 58.9 3376.6234 69 5714.2857 71.225 4285.7143 114.7 112860 115.0656 367660 116.3 2857.1429 118.8 1428.5714 128.8 7142.8571 129 4285.7143 140.7 1428.5714 162 5714.2857 164.2 4285.7143 165.2 2857.1429 177 4805.1948 190.3 1428.5714 200.4 2987.013 200.7731 19351 201.4 4285.7143 204.0439 13377 204.5 19091 205.5 5194.8052 212.2 22857 212.5 4285.7143 219.7 1428.5714 220 1948.0519 220.6 1948.0519 221.1 3636.3636 221.3261 1948.0519 221.8 4805.1948 222.1 4805.1948 228.0286 15714 228.375 4285.7143 229.2267 2857.1429 230.1556 146620 237.9 2857.1429 238.2864 6753.2468 238.9 2857.1429 239.975 5714.2857 240.2 6233.7662 240.4 5714.2857 255.9 2857.1429 256.2 1948.0519 256.4 1948.0519 257.6 4285.7143 258.2519 154550 260.4 5714.2857 261.2 1948.0519 262.9 5714.2857 265.6 5714.2857 265.9 7662.3377 266.1 11429 266.3702 27662 274.2115 99610 276.3 2857.1429 281 1428.5714 282.7 1948.0519 283.1 3376.6234 284.3504 214940 290.3 2857.1429 292.15 4285.7143 292.55 4285.7143 300.2286 25195 300.9 2857.1429 301.7 16623 302.1412 230000 304 2857.1429 304.6 4805.1948 305.9 1948.0519 307.9 2857.1429 308.9 1948.0519 309.5 5714.2857 309.9 5714.2857 310.2 11429 310.4357 14286 320.1989 454810 328.1545 139220 346.26 97143 364.2404 117270 END IONS BEGIN IONS SPECTRUMID=1062 NAME=13-Oxo-ODE-d3 (LMFA02000454) SMILES=C(CCCCCCC/C(/[2H])=C(/[2H])\C=C(/[2H])\C(=O)CCCCC)(=O)O FORMULA=C18H27D3O3 INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/i7D,9D,15D ADDUCT=[M-H]- PEPMASS=296.2310 COLLISION_ENERGY=-20 - -30 RTINSECONDS=21.03 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=50 58.8 7500 100 2500 109.3 10000 110.2 5000 112.5 7500 113.02 110000 114.016 423330 114.9625 92500 115.5 12500 116.2 2500 116.8 5833.3333 126.9 5000 136.6 5000 137 5000 139.7 5000 140.3 17500 140.92 30833 141.2 5000 150.7 10000 153.2 5833.3333 153.95 7500 159.9 10000 167.9385 40833 168.9032 87500 169.4 25000 169.82 20000 171.1 14167 178.8 10000 179.1 7500 179.5 7500 180.0692 45833 181.1407 161670 181.725 2500 181.9 16667 182.4 7500 195.4 8333.3333 196.925 16667 197.8278 152500 198.1517 287500 208 5000 214.9 60833 215.2 53333 216.7 5000 224.1 3333.3333 235.7 5000 237.8 5000 252.2727 147500 264.3 3333.3333 295.9293 118330 296.2039 180830 END IONS BEGIN IONS SPECTRUMID=1080 NAME=ent-16-F1t-PhytoP (LMFA02030010) SMILES=C(CCCCCCC[C@H]1[C@H](O)C[C@H](O)[C@H]1/C=C/[C@H](O)CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m1/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=-20 - -30 RTINSECONDS=5.32 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=13 222.9071 41667 225.1156 526670 233.0117 163330 237.122 140000 247.1255 128330 251.1324 295000 263.1357 106670 265.1586 1106700 273.1 281670 283.1636 1956700 291.1887 296670 309.2419 95000 327.1512 506670 END IONS BEGIN IONS SPECTRUMID=1063 NAME=(+/-)12(13)-EpOME-d4 (LMFA02000456) SMILES=C(CCCCCCC/C(/[2H])=C(/[2H])\CC1([2H])OC1([2H])CCCCC)(=O)O FORMULA=C18H28D4O3 INCHI=InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/i8D,11D,16D,17D ADDUCT=[M-H]- PEPMASS=299.2530 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.77 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=99 83 1500 96.7 2500 98.6 2500 100.2 3750 101.1 1500 112.5 4250 113.2 3750 113.7 6250 113.9 5000 114.1818 11250 114.9 9750 116.6682 5250 119.1 1500 130.5 5250 131 5250 134.85 1250 152.4 2500 154.6 2750 163.1 2500 167.1 2500 168.3 2500 171.1 4250 172 5000 172.5 23000 180 38750 181.2 2750 181.8692 33750 182.4654 12750 182.9 9000 183.2 29750 183.4 7500 183.7 5250 183.9 15000 184.3 14000 185.1415 430750 185.9571 32750 186.4 7500 186.6046 5250 187 1250 192.9 2500 195 6000 195.3 3000 196.6865 17750 197.1693 78500 198.075 3376500 198.8232 21500 199.1938 56000 200.8 8750 201.2 6500 204.7 7500 205.3 1750 208.1 5000 208.9 2500 209.3 2500 212.7 3000 214.2 1250 214.4 1250 214.6 4000 215.2 13250 219.0306 6250 222.7 2750 223.3 2750 233.2 1500 234.9 1250 235.2 4250 236 3750 236.5 8750 236.9 8750 237.2574 15500 238.6 8500 239.4167 1500 248.5 3750 248.7 1750 251.9 3750 252.3 2500 253.4 5000 254.9 4500 255.2444 5750 255.5364 2500 258.6 6000 259.4 3750 260.3 2500 262.9667 19000 263.4 2500 264.3 2500 267.2 2750 271.1 4750 271.5 2750 278.9 10500 279.2087 39000 280 214000 280.4588 480500 281.1903 1291300 283.2 1750 295.9 7500 296.2 10000 296.4 2500 297.3 3750 299.2133 1147300 END IONS BEGIN IONS SPECTRUMID=1064 NAME=13S-HODE-(d4) (LMFA02000236) SMILES=OC(=O)CCCCCCC/C(/[2H])=C(/[2H])\C=C(/[2H])\[C@@]([2H])(O)CCCCC FORMULA=C18H28D4O3 INCHI=InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1/i7D,9D,15D,17D ADDUCT=[M-H]- PEPMASS=299.2530 COLLISION_ENERGY=-15 - -25 RTINSECONDS=20.07 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=68 59.3143 3000 113.2 3750 116.7 2750 140.5 3500 141.2 5500 155.8 2500 156.5 5500 157.0091 4000 166.6 1500 170.8 3500 171.7 8000 172.4 28250 175 36000 175.2 8750 179.6 2500 180.1 3750 182.4 8000 182.9 8250 183.1 3000 183.4 9000 183.8 3750 184.1 3750 184.45 5000 190.1 2750 192.9 3750 194.7 3750 195.2 5250 196.9 4750 198.1014 2013000 199.1697 10250 204.6 2750 207.1 1250 210.9 500 214.4 1750 214.7 4500 217.1 32250 217.5 7250 218.2 2750 218.6 5250 219.4 2500 221.2 2500 223.4 2500 224.3 1250 231.3 3000 233 3000 234.9 2000 235.2 1500 236 10000 236.9 6500 237.425 7500 248.8 3000 251.2 5500 254.7 7750 254.9 8750 255.2676 29000 259.1 5000 262.2 6250 263.8 5250 267.2 5250 278.9 4500 280.2019 530000 281.2326 1434300 282.7 1500 282.9 1500 295.9 2500 296.225 6250 296.5 2500 299.2406 2024500 END IONS BEGIN IONS SPECTRUMID=1065 NAME=8-isoPGF2alpha-d4 (LMFA03110353) SMILES=C([C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)/C=C\C([2H])([2H])C([2H])([2H])CC(O)=O FORMULA=C20H30D4O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=357.2585 COLLISION_ENERGY=-20 - -30 RTINSECONDS=8.03 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=74 87.3 6666.6667 94.9 6666.6667 111.7 6666.6667 112.2 20000 112.8 13333 113.1 26667 137.9 6666.6667 138.5 6666.6667 139.4 10000 154 10000 154.8 16667 168.7 23333 169.2 70000 174.8 40000 175.2062 130000 175.9 16667 176.3 6666.6667 176.6 6666.6667 176.925 30000 183.1625 23333 185 20000 185.275 10000 189.2 6666.6667 193.6 6666.6667 193.9706 153330 194.63 40000 195.0222 133330 195.3692 50000 197.0605 300000 198.8 6666.6667 201.9 6666.6667 202.8 6666.6667 203.2 10000 208.9 16667 211.35 6666.6667 213.1105 403330 216.8 13333 219.4 6666.6667 219.8 13333 220.4 20000 221.1773 173330 222.9 6666.6667 223.225 16667 223.4 16667 225.2 16667 232.9 30000 233.325 10000 239.1063 146670 239.5 10000 246.8 10000 248.9 6666.6667 250.1 20000 251.2395 383330 257.8 16667 258.1667 20000 259.29 66667 265.1 6666.6667 266.2 6666.6667 266.8562 70000 267.348 93333 269.3 10000 276.4 13333 277.0308 93333 277.45 23333 285.35 23333 293.1 13333 294 23333 295.1203 433330 297.2 10000 302.9333 46667 303.3 23333 313.2474 173330 321.35 13333 356.9 43333 END IONS BEGIN IONS SPECTRUMID=1066 NAME=9,10-diHOME-(d4) (LMFA02000235) SMILES=OC(=O)CCCCCCCC([2H])(O)C([2H])(O)C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C18H30D4O4 INCHI=InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/i7D,10D,16D,17D ADDUCT=[M-H]- PEPMASS=317.2635 COLLISION_ENERGY=-20 - -30 RTINSECONDS=15.57 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=14 58.8 72500 171.8 45000 172.11 40000 175.7 20000 202.2118 62500 203.0634 1667500 204.05 52500 257.2 40000 280.4 20000 281.1258 120000 296.9875 22500 299.2333 70000 316.86 47500 317.2037 85000 END IONS BEGIN IONS SPECTRUMID=1067 NAME=9S-HODE-d4 (LMFA02000231) SMILES=C(CCCCCCC[C@]([2H])(O)/C(/[2H])=C/C(/[2H])=C(/[2H])\CCCCC)(=O)O FORMULA=C18H28D4O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1/i6D,8D,14D,17D ADDUCT=[M-H]- PEPMASS=299.2530 COLLISION_ENERGY=-15 - -25 RTINSECONDS=20.19 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=70 58.7 5857.1429 59.3 13000 112.6 1857.1429 113.4 1428.5714 115.1 5285.7143 116.8 7428.5714 126.1531 220860 142.8 6142.8571 143.4 4285.7143 155 4285.7143 155.2 4285.7143 156.4 1857.1429 166.6182 4714.2857 170.7 7142.8571 171.0113 14571 172.0461 3921700 173.3 31714 175 9571.4286 175.3 6142.8571 182.8 5714.2857 183 3714.2857 183.4 2857.1429 186.4 5714.2857 187.1 3857.1429 193 857.1429 197.1 5142.8571 198.1692 87571 200 1428.5714 204.6 1857.1429 206.1 3285.7143 208.9 6142.8571 210.9 4142.8571 215.9 3714.2857 217.5 11714 218.1 2285.7143 229.15 3714.2857 230.9 4714.2857 232.8 857.1429 235.9 7142.8571 236.4 7142.8571 237.2374 63714 237.6 2857.1429 238.8727 12857 253 1857.1429 254.6 3285.7143 255.1 6000 255.4 5714.2857 258.6 2714.2857 261.2 2857.1429 261.9 5714.2857 262.1286 10000 262.7167 7142.8571 263 21429 263.3 18429 263.5 4285.7143 266.8 1428.5714 270.8 5714.2857 271.45 7142.8571 277.2 2857.1429 278.3975 5571.4286 278.7 7428.5714 279.3 12143 280.273 1798100 281.2193 4990900 282.5 5714.2857 283 4142.8571 284.1 2857.1429 296.15 4285.7143 298.4 1857.1429 299.3486 1919700 END IONS BEGIN IONS SPECTRUMID=1068 NAME=LTB4-d4 (LMFA03020030) SMILES=C(/[2H])(=C(/[2H])\CCCCC)\C[C@@H](O)/C=C/C=C/C(/[2H])=C(/[2H])\[C@@H](O)CCCC(O)=O FORMULA=C20H28D4O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1/i6D,9D,11D,15D ADDUCT=[M-H]- PEPMASS=339.2479 COLLISION_ENERGY=-15 - -25 RTINSECONDS=14.42 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=10 129.79 32000 130.0882 42000 153.2 56000 180.6773 126000 181.1 66000 197.0395 1000000 278.7 100000 279.1263 214000 299 52000 339.2712 1706000 END IONS BEGIN IONS SPECTRUMID=1069 NAME=PGB2-d4 (LMFA03010251) SMILES=C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H26D4O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=337.2322 COLLISION_ENERGY=-15 - -25 RTINSECONDS=12.49 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=88 97.2 10000 109.7 10000 112.8312 173330 122.9 6666.6667 141.9 6666.6667 154.9 6666.6667 156.9 6666.6667 160.7 16667 161.1 10000 166.5 13333 166.8 6666.6667 167.1 13333 167.3 13333 175.1 6666.6667 176.8 6666.6667 179.0079 810000 186.8 13333 187.2333 13333 188.7 16667 189.2 20000 189.5 6666.6667 192.7222 36667 193 16667 193.3 30000 194.8214 396670 198.9 23333 200.8 13333 201.1 6666.6667 201.3 10000 203 10000 203.3 6666.6667 204.1714 106670 205 6666.6667 205.2 10000 205.7375 30000 206.2364 116670 208 6666.6667 210.8344 160000 211.1417 196670 211.3909 66667 213.0571 56667 216.6 10000 216.8 20000 219.2 6666.6667 220.6 10000 220.95 20000 221.2 10000 222.6 6666.6667 222.8375 26667 225.0286 26667 228.6667 20000 229.1 13333 230.7 10000 231.2 10000 232.6333 16667 233.1 13333 239.2528 520000 243.1 6666.6667 248.6 13333 249.1 13333 251.1 6666.6667 252.4 6666.6667 252.9 6666.6667 253.1 6666.6667 254.5 26667 254.9 113330 255.1 93333 255.3 23333 256.7571 50000 257.1 6666.6667 257.4 6666.6667 268.5 6666.6667 268.8 13333 273 6666.6667 274.98 56667 275.3 26667 276.8556 213330 293.0333 23333 293.6 6666.6667 297 6666.6667 297.2 10000 301.2 6666.6667 301.4 10000 317 10000 318.775 30000 319.1 36667 319.27 60000 337.2808 383330 END IONS BEGIN IONS SPECTRUMID=1070 NAME=Lipoxin A4-d5 (LMFA03040013) SMILES=C(/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O)=C/C=C/[C@@H](O)CCCC([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H27D5O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=356.2491 COLLISION_ENERGY=-20 - -30 RTINSECONDS=10.59 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=71 58.7429 76667 59.1 16667 70.5 26667 82.6 6666.6667 93.1 6666.6667 94.8 10000 95.2 6666.6667 97 6666.6667 98.9 26667 99.1375 56667 104.225 10000 106.2 13333 113 6666.6667 115.0202 1760000 116.75 10000 117.2 16667 117.8 6666.6667 118.2 10000 120.9 6666.6667 132.95 30000 134.5 90000 134.7 46667 135.0684 323330 137.2 6666.6667 139.1 6666.6667 142.6 13333 142.9 76667 143.1 26667 143.5 16667 144.0583 96667 144.4 20000 144.8 6666.6667 145.3 6666.6667 156.3 6666.6667 156.8 6666.6667 157.1 13333 165.7 10000 167.85 16667 168.15 10000 168.6 10000 169 13333 175.6 10000 178.4 6666.6667 180.225 10000 189.2 20000 189.5 10000 193.1 6666.6667 194 16667 194.3 23333 197.9267 80000 198.8 16667 203.8 26667 204.45 10000 206.8 10000 214.5 10000 217.3 10000 218.8 13333 220 10000 222.1438 1093300 232.7 10000 240.1407 333330 270.9 6666.6667 271.3 6666.6667 274.65 13333 276.0667 13333 276.3833 16667 294.1 13333 294.65 6666.6667 296 16667 296.7 10000 312 6666.6667 END IONS BEGIN IONS SPECTRUMID=1071 NAME=Resolvin D1-d5 (LMFA04030017) SMILES=C(CC/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\C([2H])([2H])C([2H])([2H])[2H])(=O)O FORMULA=C22H27D5O5 INCHI=InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=380.2491 COLLISION_ENERGY=-15 - -25 RTINSECONDS=10.7 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=30 96.6 7500 108 5000 121.15 5000 123 5000 135.0429 117500 140.9139 680000 145 5000 162.8 7500 163.325 17500 163.7 5000 163.9 5000 164.2 15000 193.9 5000 215.1 12500 215.5 5000 216 5000 217.0273 90000 217.9 7500 220.1442 542500 220.8 5000 221.7667 17500 222.3 12500 236.4 5000 237.8667 147500 238.22 52500 248.6 5000 278.7 10000 298 10000 318.3 5000 320.2 5000 END IONS BEGIN IONS SPECTRUMID=1072 NAME=Resolvin D2-d5 (LMFA04030020) SMILES=C(CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\C([2H])([2H])C([2H])([2H])[2H])(=O)O FORMULA=C22H28D5O5 INCHI=InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=380.2491 COLLISION_ENERGY=-20 - -30 RTINSECONDS=9.93 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=95 58.65 20000 58.9 16667 68.7667 66667 69.2 46667 82.7 23333 83.2 10000 93.1 13333 94.7 26667 95.1 16667 95.3 13333 96.8 20000 97.02 66667 106.7 10000 107 10000 107.3 6666.6667 107.9833 36667 108.6 16667 108.9545 43333 109.4 6666.6667 110.8 10000 111 10000 112.9189 363330 116.1 6666.6667 116.7 16667 116.9 10000 118.7692 126670 119.1 50000 121.05 36667 130 10000 132.6 10000 133.05 26667 133.8 6666.6667 134.7 43333 135.1 76667 135.3 33333 137.1 16667 141.0484 716670 144.3 6666.6667 144.7 6666.6667 146.0176 90000 146.8 13333 147.9 6666.6667 148.9 86667 149.3 16667 155.1 6666.6667 158.9 20000 159.26 36667 160.8 50000 161.2714 60000 161.85 10000 163.025 10000 163.2 20000 163.9 6666.6667 169.9 16667 170.7 13333 171.2 10000 171.5 6666.6667 172.8 16667 175.0123 1290000 176.6 13333 176.9 10000 179 6666.6667 179.2 6666.6667 179.6 13333 181.1 13333 182.6 16667 183 10000 184.8 6666.6667 187.1071 63333 188.8 16667 189.025 30000 194.1 10000 196.6 6666.6667 197.1 13333 197.4 10000 201.2 16667 202.1 26667 202.9 26667 203.1 16667 203.35 20000 203.9 23333 204.6 6666.6667 207 23333 214.5 6666.6667 214.9739 256670 216.4 10000 216.8833 103330 217.7 6666.6667 219 6666.6667 221.7 20000 233.2 10000 238.1 10000 246.2 6666.6667 247 13333 247.2 6666.6667 END IONS BEGIN IONS SPECTRUMID=1084 NAME=Lipoxin A5 (LMFA03040012) SMILES=C(CCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,8-3-,13-9+,14-10+/t17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=349.2020 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.25 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=83 59.1276 56250 68.9 25417 82.9 4166.6667 83.2 3333.3333 94.775 7500 95.24 6666.6667 96.9516 42917 98.9246 42500 106.7867 8750 107.1 5416.6667 110.9625 17083 112.8235 25417 114.9666 2241700 116.94 15417 121.0155 62500 132.9889 8750 133.3 10000 134.9581 259170 136.825 6666.6667 137.2 4166.6667 143.1597 105000 144.0155 79167 144.9882 25000 146.8 9583.3333 157.3125 5000 158.8429 12917 161.085 20833 163.0103 125830 164.043 124170 165.1111 5833.3333 166.6 3750 168.7375 10000 169.1882 36250 173.28 17083 175.0407 20000 176.9778 11250 178.8125 9583.3333 180.9875 12917 182.8214 9583.3333 186.9714 19167 187.4 3750 189.1606 125420 190.9579 35000 193.0714 30000 194.925 15417 195.1 9583.3333 197.3333 8333.3333 199.2333 4166.6667 200.996 22500 203.0308 15000 204.8714 23333 207.1192 30417 207.4 3750 215.0995 790830 216.9395 72083 218.9783 62500 223.2 4166.6667 224.7792 30417 225.1619 10833 233.0949 855000 235.084 14167 245.0111 73750 249.017 40417 251.1175 73750 260.8 3333.3333 261.2444 4583.3333 262.0732 97917 264.9242 38750 266.9545 42500 267.4 2916.6667 269.0569 70000 280.17 5833.3333 284.9667 22500 287.0787 64167 288.9591 61250 305.094 55417 306.9667 17500 309.1 17500 313.1222 17083 313.3 4583.3333 328.9038 17500 331.0371 31667 349.1311 259170 END IONS BEGIN IONS SPECTRUMID=1074 NAME=12S-HETE-d8 (LMFA03060081) SMILES=C(/[2H])(\CCCC(=O)O)=C(/[2H])\C/C(/[2H])=C(/[2H])\C=C(/[2H])\[C@@]([2H])(O)C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1/i7D,8D,9D,10D,11D,13D,17D,19D ADDUCT=[M-H]- PEPMASS=327.2781 COLLISION_ENERGY=-15 - -25 RTINSECONDS=21.65 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=33 110.9 23333 139.7 20000 139.9 16667 140.0875 40000 140.4 26667 142.3 20000 155.8 13333 168 33333 168.4 13333 168.9 30000 169.4 16667 182.7 13333 184.3527 1386700 184.8 13333 185.8 16667 186.2 13333 213.2 16667 213.9267 153330 214.3 60000 242.6 23333 264.0167 16667 264.3 66667 264.5 33333 264.7 23333 265.1984 306670 266.8 16667 282.8 13333 287 16667 308.2778 53333 308.9 53333 309.1667 90000 326.6 33333 327.0611 103330 END IONS BEGIN IONS SPECTRUMID=1075 NAME=15S-HETE-d8 (LMFA03060080) SMILES=C(O)(=O)CCC/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C=C(/[2H])\[C@@]([2H])(O)CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1/i4D,5D,8D,9D,10D,11D,17D,19D ADDUCT=[M-H]- PEPMASS=327.2781 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.18 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=22 100.2 13333 125.9 16667 127.3 16667 154.2 13333 173 13333 182.0667 686670 210.1 50000 210.2833 66667 226.1627 976670 243.2 13333 263.9 46667 264.2 103330 264.7 20000 265.23 46667 265.4667 173330 266.6125 23333 266.9 16667 287 13333 307.0286 76667 308.105 116670 309.2259 360000 327.1091 336670 END IONS BEGIN IONS SPECTRUMID=1076 NAME=5S-HETE-d8 (LMFA03060005) SMILES=C(O)(=O)CCC[C@]([2H])(O)/C(/[2H])=C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1/i6D,7D,9D,10D,12D,13D,16D,19D ADDUCT=[M-H]- PEPMASS=327.2781 COLLISION_ENERGY=-15 - -25 RTINSECONDS=22.18 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=16 116.0125 1103300 156 13333 200.8 13333 209.2 80000 209.9727 110000 210.4333 40000 227.3 20000 246.9 16667 264.25 140000 265.2744 223330 267.3 16667 308.2 23333 309.1 76667 309.5 16667 327.0571 220000 327.3812 280000 END IONS BEGIN IONS SPECTRUMID=1077 NAME=PGD2-d9 (LMFA03010256) SMILES=[C@H]1(/C=C/[C@@H](O)CC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H23D9O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1/i1D3,2D2,3D2,6D2 ADDUCT=[M-H]- PEPMASS=360.2742 COLLISION_ENERGY=-20 - -30 RTINSECONDS=9.82 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=35 120.7 6666.6667 133.1 6666.6667 135.1 6666.6667 157.8 13333 158 20000 159.1 10000 160.9 10000 172.7 10000 173 6666.6667 173.2 10000 174.1 6666.6667 189.0222 656670 190.8 6666.6667 194.7 13333 196.8 6666.6667 200.6 6666.6667 200.9 6666.6667 201.1 10000 201.62 43333 202.0235 100000 212.1 30000 212.3 6666.6667 214.9 6666.6667 216.9389 376670 217.8 20000 218.3 20000 225 13333 232.6667 20000 233.2 76667 252 6666.6667 273 10000 276.9 6666.6667 280.2345 553330 280.8 6666.6667 324.5 6666.6667 END IONS BEGIN IONS SPECTRUMID=1078 NAME=PGE2-d9 (LMFA03010257) SMILES=[C@H]1(/C=C/[C@@H](O)CC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H23D9O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1/i1D3,2D2,3D2,6D2 ADDUCT=[M-H]- PEPMASS=360.2742 COLLISION_ENERGY=-20 - -30 RTINSECONDS=9.35 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=69 58.5 5000 67 7500 109.3 12500 121.9 7500 122.28 30000 134.7 7500 158 7500 158.6 7500 158.9 5000 160.9 5000 161.3 5000 162.725 15000 163 7500 163.3 10000 172.6 20000 172.9 10000 173.26 30000 173.7 5000 174.075 15000 175.0303 160000 176.3 7500 180.7 5000 181.1 5000 186.9 10000 187.2 5000 187.4 7500 188.4 5000 189.1141 615000 194.5 5000 196.6 5000 197 10000 197.2167 12500 198.6 5000 199.6 5000 200.8 15000 201.1 15000 201.8769 107500 202.8444 47500 206.8 7500 207.05 12500 212.9 7500 213.1 12500 213.4 5000 213.6 5000 215.1091 47500 216.9619 390000 218.1375 97500 218.7 12500 218.9 10000 225.6 10000 226.05 30000 226.5 45000 232.7 7500 232.9 5000 233.1 10000 234.9625 85000 235.2 20000 235.3778 20000 237.8 7500 238 5000 252.2 5000 252.6 7500 257 7500 278.6 7500 280.1858 655000 298.2 7500 324.1 20000 324.4 12500 324.6 5000 END IONS BEGIN IONS SPECTRUMID=1079 NAME=ent-16-epi-16-F1t-PhytoP (LMFA02030009) SMILES=C(CCCCCCC[C@H]1[C@H](O)C[C@H](O)[C@H]1/C=C/[C@@H](O)CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=-20 - -30 RTINSECONDS=5.13 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=20 223.4 12857 225.034 277140 232.9 25714 233.1188 20000 233.4389 15714 237.185 100000 242.8923 141430 247.16 74286 247.4083 15714 251.2385 170000 263.0583 70000 265.1375 612860 266.9143 92857 273.0333 137140 273.4 47143 283.152 1130000 291.1857 212860 306.98 17143 309.1667 100000 327.1676 340000 END IONS BEGIN IONS SPECTRUMID=1082 NAME=ent-9-epi-9-F1t-PhytoP (LMFA02030016) SMILES=C(CCCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=-20 - -30 RTINSECONDS=5.42 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=22 118.9139 91667 137.0724 100000 170.9623 625000 217.1 10000 235.1 15000 237.026 133330 242.5 28333 242.7 23333 243.0625 40000 244.9 10000 247.1 145000 263 50000 265.1821 716670 266.7191 73333 267.0444 101670 273.1586 538330 279 10000 283.1779 908330 290.6 26667 291.1608 281670 309.0737 173330 327.0972 265000 END IONS BEGIN IONS SPECTRUMID=1085 NAME=Lipoxin B4 (LMFA03040002) SMILES=C(/C=C/[C@@H](O)CCCC(O)=O)=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.66 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=154 58.6 8333.3333 58.9286 26667 59.2 5833.3333 68.7 6666.6667 68.92 10000 70.8562 19167 96.7 2500 96.95 1666.6667 99.05 4166.6667 106.6 1666.6667 107.4 8333.3333 109.3 1666.6667 110.8 3333.3333 111.0667 3333.3333 111.3 5833.3333 112.6286 5833.3333 113.1 2500 114.8974 164170 116.9 1666.6667 117.1 1666.6667 118.9667 9166.6667 119.2 1666.6667 119.4 1666.6667 121.175 5833.3333 122.7 2500 127 1666.6667 129.047 158330 132.875 3333.3333 134.9 11667 135.3 5000 137.0667 5000 138.9375 4166.6667 139.3 4166.6667 140.6 3333.3333 141.1 5000 143.0333 15000 143.3 3333.3333 147.1167 6666.6667 148.55 2500 149.0375 9166.6667 150.9 6666.6667 152.6 7500 155.14 160830 158.6 1666.6667 158.8 2500 159.025 2500 159.4 2500 160.7 4166.6667 161.0125 9166.6667 161.3 4166.6667 162.9617 175000 164.5 7500 165.0361 87500 166.7 5833.3333 167.175 13333 168.8 4166.6667 169.05 3333.3333 169.3 5000 170.8 5833.3333 171 5833.3333 171.35 3333.3333 172.7286 6666.6667 173.2 1666.6667 174.7 1666.6667 175.2 10000 176.9 41667 178.7 2500 179.1167 5000 181.0109 208330 182.8 3333.3333 185.2 1666.6667 185.4 1666.6667 186.7 2500 187.1353 15833 189.071 128330 190.9686 86667 192.927 346670 194.1 1666.6667 194.7 3333.3333 195.3 1666.6667 196.5 2500 197.1 1666.6667 198.6 1666.6667 199.1 5000 201.2258 66667 202.8286 18333 203.18 10000 203.5 3333.3333 204.8 4166.6667 205.2333 5000 207.1149 215000 208.9471 48333 214.7 6666.6667 215.1 27500 216.85 30833 217.3 8333.3333 218.9414 40833 221.0386 1012500 222.6 2500 223.2 10000 225 4166.6667 227.0245 65000 229.2 1666.6667 230.7 5833.3333 230.9 1666.6667 231.2 3333.3333 233.0419 677500 234.6 2500 235.0625 10833 237.225 12500 238.8 4166.6667 243.0667 15833 245.1 1666.6667 246.6 13333 247.0909 50833 249 10000 249.35 3333.3333 251.0337 428330 252.9375 14167 255.1 5000 260.725 15000 261.3333 7500 266.9846 37500 269.0722 70000 269.7 4166.6667 271.115 141670 272.5 1666.6667 272.9 1666.6667 279 4166.6667 279.2667 3333.3333 282.9 4166.6667 283.125 2500 286.6 1666.6667 286.9 11667 288.6 6666.6667 289.2143 23333 290.8273 76667 291.6 1666.6667 291.8 1666.6667 292 1666.6667 297.125 21667 303.15 1666.6667 306.4 1666.6667 306.9 8333.3333 307.3 5000 308.8 3333.3333 310.7 3333.3333 311 5833.3333 311.4 4166.6667 315.1901 405830 330.9778 29167 333.1471 194170 350.6 52500 351.15 729170 END IONS BEGIN IONS SPECTRUMID=1086 NAME=Leukotriene B3 (LMFA03020087) SMILES=C(CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)CCCCCCCC)(=O)O FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-6,9,12-13,16-17H2,1H3,(H,23,24)/b8-7+,14-10+,15-11-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=-15 - -25 RTINSECONDS=16.7 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=49 59.3 8387.0968 70.9 8387.0968 80.8 2580.6452 113.2 7096.7742 115 3225.8065 115.2 2580.6452 123.1 8709.6774 129 6451.6129 134.9 4516.129 135.3 3870.9677 140.7 3870.9677 150.9 14516 154.8 5161.2903 155.2 6129.0323 172.7 4193.5484 173.1 3548.3871 177 9032.2581 178.4 2580.6452 178.9 7419.3548 181 8709.6774 195 241290 200.6 3225.8065 200.8 2903.2258 201.1 6129.0323 202.8 3225.8065 205.1 14194 212.7 3225.8065 221.1 2580.6452 232.7 6129.0323 233.1 4516.129 233.3 3548.3871 247.2 16452 252.9 5483.871 255.3 16452 257 8709.6774 258.8 2580.6452 259.3 5806.4516 265.3 4838.7097 267.1 2903.2258 268.7 2580.6452 275.4 20323 277.1 11613 293.1 7419.3548 296.9 5806.4516 300.9 5806.4516 301.3 7741.9355 317.1 12903 319.2 141940 337.2 179350 END IONS BEGIN IONS SPECTRUMID=1087 NAME=LTB4 (LMFA03020001) SMILES=C(=C/CCCCC)/C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=14.48 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=62 58.8 8571.4286 71.1 10714 109.2 3571.4286 112.8 4285.7143 113.1 3571.4286 115.1 2857.1429 123.2 9285.7143 128.6 12500 129.1 18929 135 3571.4286 140.8 3571.4286 141.3 3214.2857 142.2 3214.2857 150.9 15714 153 10000 154.8 2857.1429 155.2 3571.4286 158.7 3214.2857 160.8 6071.4286 162.8 3928.5714 163 5714.2857 163.3 7500 167.1 6785.7143 168 6071.4286 170.7 3571.4286 171 8928.5714 176.9 27500 178.9 5000 180.9 10714 193 8571.4286 195 272500 198.9 2857.1429 200.7 4642.8571 201.1 9285.7143 203.2 14286 205.1 7500 206.3 2857.1429 216.7 3214.2857 217 3214.2857 217.2 4285.7143 224 2857.1429 228.7 2857.1429 231.2 4642.8571 239.1 2857.1429 245.3 7500 250.8 2857.1429 251.2 3928.5714 253.2 9285.7143 255.2 10357 256.8 3214.2857 267.2 4642.8571 271.3 2857.1429 273.2 25714 274.7 7857.1429 275.2 9285.7143 291.1 4642.8571 295 10000 299.3 6428.5714 314.4 2857.1429 314.9 9642.8571 317.2 90000 335.3 152500 END IONS BEGIN IONS SPECTRUMID=1088 NAME=LTB5 (LMFA03020010) SMILES=C(/C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O)=C/C/C=C\CC FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=-15 - -25 RTINSECONDS=12.51 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=75 58.9431 101850 68.9187 12593 70.9924 73704 108.7344 43333 109.2367 14815 111 4814.8148 113.0692 30370 114.9485 18148 123.0015 72593 128.9569 233330 133.0086 19630 134.9333 34815 137.0053 20741 140.7 6666.6667 141.1 25926 146.5 3703.7037 147 30370 147.2389 35556 151.0539 148520 153.0387 102220 154.932 68889 156.8 8148.1481 158.8788 24815 161.0872 151110 167 71111 167.925 31852 172.8 11481 173.1261 25556 174.7437 7037.037 174.9 7037.037 175.2 5925.9259 177.0136 70370 178.9964 115560 181.0149 132960 190.8762 27037 192.7577 14074 193.8 4814.8148 195.0159 2458900 201.0465 131850 202.6 18519 203.0313 6666.6667 203.4 3333.3333 204.9796 209260 205.8 4444.4444 206.1214 13704 208.9083 21111 216.8364 18519 217.1636 10370 219.8629 17037 220.2727 9259.2593 223.1586 24815 226.8545 10370 229.0353 55556 243.0779 41852 244.8875 29630 246.875 5185.1852 248.9738 47037 250.9667 38889 253.1426 57778 254.9083 11852 265.0022 26667 266.7438 7407.4074 267.09 16667 268.875 18148 271.1797 144810 272.9285 162960 284.8714 13333 288.9781 21852 293.0162 114440 297.116 32593 297.5 4814.8148 305.0846 7407.4074 312.9771 91481 315.1573 371480 333.1576 929260 END IONS BEGIN IONS SPECTRUMID=1096 NAME=PGD2-d4 (LMFA03010007) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H28D4O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=355.2429 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.88 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=94 59.1 2000 96.85 4000 100.8 2000 101 2000 108.6 2000 115 3000 164 2000 169.1 2000 176.75 4000 178.6 2000 178.9 3000 186.7 2000 190.4 2000 191.1 7000 193.0796 380000 194.5 2000 196.6 5000 196.9062 26000 197.7 3000 199 2000 202.975 4000 203.2 3000 204.5 13000 210.6438 34000 210.9778 5000 212.6667 19000 213.0867 35000 214.7 2000 214.9 4000 215.8 3000 216.4 3000 216.8 5000 217.17 10000 219.2 5000 219.4 2000 222.7 4000 223 6000 223.2 3000 226.5 2000 230.9246 125000 233.1 2000 235.3 2000 237.1202 886000 238.7 4000 239.25 4000 244.5 3000 244.7 2000 245.1 2000 246.8 5000 251.081 105000 253.05 3000 254.9667 55000 256.6 3000 256.9 3000 257.7667 6000 258 4000 260.9583 13000 261.3 3000 265.2 2000 266.7 3000 267.1 6000 269.1 2000 270.4 5000 270.9091 40000 272.9136 70000 273.8 4000 275.1347 945000 281 2000 290.5 6000 291 3000 292.9 8000 293.1 6000 295.0442 99000 296.3 2000 300.9 6000 306.8 5000 309.025 3000 310.6 9000 311.25 4000 311.6 2000 312.6 5000 313 2000 313.2 2000 313.7 3000 314.7 3000 315.05 6000 315.3 8000 319.2133 594000 334.7 5000 335 4000 335.175 3000 337.0652 66000 355.0487 157000 355.7286 3000 END IONS BEGIN IONS SPECTRUMID=1089 NAME=Lipoxin A4 (LMFA03040001) SMILES=C(/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O)=C/C=C/[C@@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=10.64 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=63 58.9182 47857 94.81 9285.7143 95.2 16429 98.9655 46429 113.0698 42143 114.9797 2214300 117.0035 41429 132.7 4642.8571 132.9 4285.7143 133.1545 7142.8571 134.9796 341070 139.0231 32143 143.22 107140 144 91071 144.8 4285.7143 145.1 10714 156.925 12500 163.2529 16071 165.1154 37857 167.0846 18929 169.0429 43571 174.8727 19643 175.4 3571.4286 177.0077 16786 178.6 4642.8571 179.2125 13214 182.5 10714 182.9 14286 183.1 6071.4286 186.8889 22857 189.0884 142500 192.9623 198570 199.2187 8214.2857 201.1222 13929 205 4642.8571 205.2 3928.5714 207.0739 58929 208.8667 79286 214.8364 14643 215.2 4642.8571 215.3786 8571.4286 217.1081 923570 219.0124 85357 226.8722 15714 227.2 3571.4286 233.0147 103930 235.1443 1072100 246.9675 40357 248.1 4642.8571 249.1257 26429 251.1079 76071 253 7500 261.275 13214 266.8625 7857.1429 268.9454 63571 271.2032 157860 289.1989 146790 290.9918 46786 307.104 97500 315.1756 55714 331.0467 19643 333.1412 46071 351.1404 256790 END IONS BEGIN IONS SPECTRUMID=1090 NAME=Protectin DX (LMFA04040003) SMILES=C(CC/C=C\C/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+/t20-,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=14.16 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=72 58.8 3703.7037 93.2 10000 107 2592.5926 107.8 3333.3333 108.1 2962.963 110.7 5925.9259 111.1 8148.1481 112.9 4444.4444 123.2 27037 135.4 8888.8889 135.9 27778 136.2 28148 137.2 15926 148.7 2592.5926 149.1 2592.5926 151 4074.0741 153 227040 161.3 4444.4444 162.8 3333.3333 163.2 2592.5926 172.5 2962.963 173.3 4814.8148 177.2 7777.7778 181.1 23704 187.8 14444 188.9 2592.5926 189.2 2962.963 194.9 18519 197 3703.7037 199.2 5555.5556 200.9 43333 203 3703.7037 204.7 4074.0741 205.1 3333.3333 205.4 4444.4444 206.3 70370 215.1 2962.963 217.1 187780 219.3 4814.8148 221 4074.0741 222.7 4074.0741 223.2 6296.2963 227 2592.5926 229 2592.5926 243.2 8518.5185 245 10370 245.7 3333.3333 246.4 3333.3333 246.6 4074.0741 247.2 9259.2593 254.9 7407.4074 261.1 19259 270.8 3333.3333 271.1 4074.0741 271.3 2592.5926 272.3 25185 274.8 4444.4444 277.1 27407 279.1 5925.9259 289.5 2592.5926 290.2 5555.5556 297.2 11852 298.8 8518.5185 314.7 2962.963 315.3 7777.7778 318.6 3703.7037 319 7777.7778 322.9 2962.963 338.5 2962.963 338.8 7037.037 341.1 10000 359.1 54815 END IONS BEGIN IONS SPECTRUMID=1098 NAME=PGE1 (LMFA03010134) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.73 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=25 137.1 6000 176.8852 95000 190.8 18000 191.2833 16000 194.8467 108000 208.9182 24000 209.21 14000 210.9 12000 217.27 11000 219.175 16000 219.4583 32000 221.1767 95000 222.9571 13000 223.3 6000 235.082 1724000 270.9043 145000 273.1798 567000 292.4 13000 292.8515 111000 308.7 30000 310.5 9000 311 11000 317.1888 3870000 335.275 585000 352.9419 139000 END IONS BEGIN IONS SPECTRUMID=1091 NAME=PGB1 (LMFA03010131) SMILES=C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1CCCCCCC(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=-15 - -25 RTINSECONDS=12.9 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=32 113.0172 631000 122.9647 56000 123.4 8000 132.5 9500 137.0227 28000 163.1 8000 170.9 29500 177.0116 345000 185.1015 294000 192.8524 43000 197.0226 97500 201.0154 35000 203.072 46500 206.4 4500 209.0821 1403500 210.6667 10000 217.052 26500 218.8345 23000 219.1091 24000 221.0816 2776000 230.9867 15500 235.0716 69000 237.12 19000 253.0083 25500 266.7235 12500 267.1 7500 273.1607 101500 274.9321 54000 294.9448 49000 315.0217 24000 317.2312 559500 335.1805 1098500 END IONS BEGIN IONS SPECTRUMID=1092 NAME=PGB2 (LMFA03010018) SMILES=C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=-15 - -25 RTINSECONDS=12.54 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=29 108.9697 70606 113 142420 163.0785 134550 175.0394 844850 183.0267 65455 184.9909 52727 189.0376 116670 191.0218 85152 195.0143 100000 201.2576 78788 204.014 91212 206.0793 295760 207.0575 799090 209.0953 167580 217.0457 115450 219.0186 329390 221.026 104850 233.0713 67576 235.0947 1500900 239.094 54242 251.1759 34848 271.1472 344850 272.9559 67879 289.1789 172730 291.2404 36970 292.9643 43030 297.1895 66061 315.1378 1193900 333.2091 4991200 END IONS BEGIN IONS SPECTRUMID=1093 NAME=PGB3 (LMFA03010141) SMILES=C1(/C=C/[C@@H](O)C/C=C\CC)CCC(=O)C=1C/C=C\CCCC(=O)O FORMULA=C20H28O4 INCHI=InChI=1S/C20H28O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h3-4,6-7,12,14,17,21H,2,5,8-11,13,15H2,1H3,(H,23,24)/b6-3-,7-4-,14-12+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=331.1915 COLLISION_ENERGY=-15 - -25 RTINSECONDS=10.95 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=149 58.9 3666.6667 59.3 2333.3333 94.7 1666.6667 95 1666.6667 109 17333 111 6000 113.1 7666.6667 120.6 1333.3333 120.8 2333.3333 121.1 2000 121.4 1333.3333 122.7 2666.6667 123 7000 124.7 1333.3333 125.1 1666.6667 127.1 1333.3333 127.3 1333.3333 132.9 3666.6667 133.2 2333.3333 135.1 3000 136.9 6666.6667 142.7 1333.3333 144.8 1666.6667 147 1333.3333 147.4 1333.3333 148.4 1333.3333 149 3000 150.6 2000 151.1 3000 154.9 3000 157 2000 157.2 1333.3333 158.9 2000 161.2 7666.6667 163 10000 169 1333.3333 169.3 1333.3333 172.7 8000 175.2 28667 177.3 5333.3333 178.9 3666.6667 180.9 8666.6667 183 5000 185.2 21667 186.8 2666.6667 187.1 2333.3333 188.9 8333.3333 190.1 2000 191.2 6666.6667 191.8 3666.6667 192.1 3000 192.3 2333.3333 192.9 3666.6667 195.1 5333.3333 197 1333.3333 198.8 1333.3333 199 1333.3333 199.2 2333.3333 200.9 2333.3333 200.9 2333.3333 202 54000 203.4 2333.3333 203.9 19333 204.9 5000 205.3 6000 205.6 1333.3333 206 2000 206.3 2333.3333 207.2 30333 209 60000 210.8 1666.6667 211 1666.6667 211.4 1333.3333 214.6 1666.6667 215.3 2666.6667 215.8 2000 216.3 2666.6667 216.6 6666.6667 217.1 8000 218 1333.3333 219 9000 221.2 69667 223.2 92333 227 4666.6667 229 1666.6667 229.2 1666.6667 229.4 1666.6667 229.6 2333.3333 229.9 5333.3333 230.6 1666.6667 231.2 4000 232.2 2000 233 33333 235.2 63333 237 3000 239.3 1333.3333 240.9 1333.3333 242.6 1666.6667 243.1 3666.6667 245.1 4333.3333 245.3 3333.3333 247 2666.6667 248.7 6000 249.3 5333.3333 249.5 3000 250.8 4666.6667 251.1 2000 252.9 1666.6667 255.6 2000 256.1 1333.3333 256.4 1666.6667 257.3 1666.6667 257.9 1666.6667 258.2 1666.6667 259.1 2333.3333 259.4 2000 260.6 2000 261 3000 261.2 2333.3333 262.2 53333 263.1 1333.3333 263.3 1333.3333 264.3 1666.6667 267.1 2666.6667 267.3 1666.6667 269.2 26000 270.9 11667 272.9 1666.6667 274.1 11667 275.7 2333.3333 276.3 2666.6667 282.7 2000 282.9 1666.6667 285.4 1666.6667 287.3 25333 289.2 9333.3333 290.7 3333.3333 295 3333.3333 295.4 2333.3333 296.2 1333.3333 299 2333.3333 302.8 4333.3333 303 2000 303.2 4333.3333 310.8 6000 313.1 52667 329.2 2666.6667 329.4 3000 331.2 130670 END IONS BEGIN IONS SPECTRUMID=1094 NAME=PGD1 (LMFA03010049) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.9 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=28 112.68 6428.5714 176.9273 189290 191.03 24286 194.8962 282140 205 21429 210.7154 37143 211.1174 12857 216.7 12143 216.9937 30000 229.1714 14286 235.0505 2492900 248.8233 97857 250.7867 22857 253.1387 103570 268.8055 37857 270.8867 260000 273.1428 562860 289 11429 292.8863 711430 299.0943 42857 308.9409 137860 310.8923 267860 312.7 7857.1429 317.1767 4003600 332.9 24286 334.6 10000 335.1811 105000 352.9866 625000 END IONS BEGIN IONS SPECTRUMID=1095 NAME=PGD2 (LMFA03010004) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.9 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=65 112.9 5833.3333 149.2 3333.3333 175.2 6666.6667 176.8 12500 177 3333.3333 186.5 5833.3333 186.925 9166.6667 189.0606 837500 192.8794 322500 198.7 3333.3333 201.1833 5833.3333 202.8 9166.6667 203.1 11667 204.9 3333.3333 206.6 10000 207.1579 25833 208.8971 55833 215.1333 20000 216.8429 31667 217.2 7500 218.7667 5000 219.1 3333.3333 221.1667 3333.3333 223 3333.3333 227.0526 69167 229.2 3333.3333 231.3 9166.6667 233.0607 1732500 234.9625 9166.6667 242.8667 14167 246.704 47500 246.9 47500 247.07 59167 248.7 4166.6667 249.1154 5000 250.9 49167 251.0917 67500 251.3 11667 252.6667 7500 262.8 4166.6667 263.1625 5833.3333 265.1 5000 266.8364 41667 267.3 8333.3333 269.0025 56667 271.1632 2144200 273.1 5833.3333 287.1353 16667 288.9 10000 289.1 10000 289.4167 5000 290.9308 49167 297 15833 297.4667 3333.3333 306.8 5000 307.04 10000 310.95 9166.6667 311.22 12500 315.1252 1001700 330.4833 5833.3333 330.7 6666.6667 331.0091 16667 332.6 8333.3333 333.1851 88333 351.1047 105000 END IONS BEGIN IONS SPECTRUMID=1097 NAME=PGD3 (LMFA03010142) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1 ADDUCT=[M-H]- PEPMASS=349.2020 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.62 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=71 94.9 3846.1538 118.9 3076.9231 134.8 3846.1538 158.1 4615.3846 158.8 3846.1538 159 3846.1538 159.7 3846.1538 161.05 6153.8462 162.9 3076.9231 173.15 8461.5385 189.082 770770 190.5417 11538 191.0667 45385 200.9545 31538 205.2 4615.3846 207 3846.1538 207.2667 3076.9231 208.7 3846.1538 208.9 3076.9231 212.8333 3076.9231 214.7 29231 215.0568 39231 216.5 5384.6154 216.9143 16154 217.2 4615.3846 219.3 3076.9231 224.55 6153.8462 225 11538 225.17 16923 227.1286 10000 227.8 7692.3077 228 7692.3077 229 3076.9231 230.8667 3846.1538 231.1375 3846.1538 233.0509 1441500 234.7 3076.9231 234.91 8461.5385 235.2 3846.1538 235.4333 3076.9231 236.9667 3076.9231 240.9 3076.9231 243.1 6153.8462 244.6 11538 245 53846 248.5 3846.1538 249.0222 23077 250.9939 80769 261 3846.1538 264.7 9230.7692 264.9375 18462 266.65 14615 267.0872 53846 269.1318 2040000 271.0167 6153.8462 287.0867 42308 287.5 3846.1538 288.9595 66923 289.7 3846.1538 294.6 3076.9231 306.6 6153.8462 307.6 3076.9231 308.9 14615 309.075 19231 312.6 19231 313.1484 182310 328.7 5384.6154 328.9167 4615.3846 329.3 4615.3846 331.17 26923 349.1408 76923 END IONS BEGIN IONS SPECTRUMID=1099 NAME=PGE2 (LMFA03010003) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.44 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=61 134.8 3846.1538 135.3 3076.9231 161.4 3076.9231 163.15 5384.6154 171.1 3076.9231 171.8 6923.0769 172.9 6153.8462 173.1 7692.3077 173.7333 3076.9231 174.1333 6923.0769 175.0958 50000 175.3 10769 176.8 6923.0769 186.7 3076.9231 186.9 3076.9231 189.0951 563080 191.4 3846.1538 192.4 5384.6154 192.863 101540 206 4615.3846 206.7813 19231 207.1143 27692 208.4 4615.3846 209.0182 72308 216.9844 64615 218.7 9230.7692 219.0857 16154 220.8 3076.9231 227.0118 23077 228.9 3076.9231 231.4 3076.9231 233.1069 287690 235.0192 86154 242.8 3846.1538 246.65 7692.3077 247.06 13077 248.3 3076.9231 248.54 6153.8462 248.9105 16923 249.2 3846.1538 250.8 4615.3846 253 4615.3846 267 6923.0769 268.8 21538 269.0167 23846 269.2 9230.7692 271.1622 1958500 288.7 6923.0769 289.1429 32308 289.5 3076.9231 290.8676 42308 297.1 16154 297.4 5384.6154 307.1 3076.9231 308.8 3076.9231 310.9 6923.0769 315.1978 693080 333.1733 436920 350.6 3846.1538 350.8 4615.3846 351.1917 27692 END IONS BEGIN IONS SPECTRUMID=1100 NAME=PGE2-d4 (LMFA03010008) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H28D4O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=355.2429 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.4 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=112 87.2 2000 111 9000 113.05 7000 130.9 3000 137.1 6000 153.1 3000 156.7 2000 168.7 4000 169.1 5000 174 2000 175 2000 176.7 7000 177.1 7000 177.4 3000 178.1 4000 178.8 16000 179.2 21000 179.4 7000 180.8 4000 187.2 3000 189.1 2000 190.55 3000 191 2000 193.1431 407000 196.5375 10000 197.1 10000 197.6 2000 198.7 6000 199.2 6000 200.5 2000 204.45 2000 206.2 11000 206.5 3000 207 3000 207.2 2000 211.0357 66000 212.325 3000 212.9727 46000 214.3 2000 216.6 2000 217.01 17000 217.3 2000 217.9 3000 218.3 6000 218.9 14000 219.1 4000 219.4 4000 221.3 2000 223 15000 224.9 4000 226.9 9000 229.3 2000 230.948 100000 231.85 2000 235.4 4000 237.142 277000 238.6 5000 239.0042 49000 243.325 4000 245.3 3000 247.1 4000 248.6 3000 248.8 2000 250.4 17000 250.6 6000 250.9929 69000 252.9 3000 253.2 3000 254.7 4000 255.08 17000 260.8 4000 261.3 2000 266.7 2000 267 4000 267.3 3000 269 3000 270.4 5000 270.9857 33000 272.3 3000 273.0366 70000 273.4 6000 275.1659 1461000 277.1 2000 290.8833 11000 291.1 6000 291.5 3000 293 24000 293.3375 7000 293.5 7000 294.4 13000 294.9569 107000 296 10000 296.2 5000 297.2 2000 301.1 4000 310.9 4000 311.16 11000 312.1 2000 312.7 4000 313.1167 6000 314.5 9000 314.8 3000 315.1286 21000 319.2311 776000 327.1 4000 335 8000 335.2 4000 336.8394 82000 337.1901 409000 337.4713 67000 354.3 8000 355.0377 145000 END IONS BEGIN IONS SPECTRUMID=1101 NAME=PGE3 (LMFA03010135) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=349.2020 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.23 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=63 94.9 2941.1765 113.1 9411.7647 134.9 3529.4118 161.1588 25294 171.8 6470.5882 174.9308 32941 180.7 4705.8824 181 4705.8824 181.3 2941.1765 184.7 5294.1176 185.0655 20000 189.1206 579410 190.9444 22941 201.1375 17059 201.5 8235.2941 201.8 10588 202 7647.0588 202.3 10000 203.9375 5294.1176 204.5 5882.3529 205.025 7058.8235 206.969 31765 207.4 3529.4118 208.9133 31176 209.3 7647.0588 214.7417 9411.7647 215.2824 28235 216.7 10000 217.0859 63529 218.9 7647.0588 219.1 4117.6471 220.8 40588 221.1292 81176 223.1494 75882 225.1 2941.1765 227.2 9411.7647 230.95 6470.5882 233.1123 302350 234.9 31765 235.2744 22941 241 5882.3529 241.3 3529.4118 245 17059 245.2444 22941 248.9222 94706 250.9 5882.3529 257 3529.4118 261.6 20588 262.0949 162350 264.6 8823.5294 264.9 15294 266.6 4705.8824 266.9538 22353 267.4 2941.1765 269.1509 1841800 287.1241 48235 289 41176 308.7 7647.0588 308.875 4705.8824 313.1285 304710 329.1875 7058.8235 331.2154 157650 349.1775 68824 END IONS BEGIN IONS SPECTRUMID=1102 NAME=PGF1alpha (LMFA03010137) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H36O5 INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=355.2490 COLLISION_ENERGY=-15 - -25 RTINSECONDS=9.12 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=23 208.9 5200 211.1 42800 219.1 9600 231.1 7200 237.2 40000 249.4 8800 251 4800 254.9 8000 257.1 4800 262.9 6400 263.4 7600 265 22000 275.2 26800 282.8 10000 291.2 16000 293.2 175600 295 6800 301.1 47600 311.2 466800 319.1 49200 337.2 21200 354.9 15600 355.3 68000 END IONS BEGIN IONS SPECTRUMID=1103 NAME=PGF2alpha (LMFA03010002) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=-15 - -35 RTINSECONDS=9.07 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=79 83.2 1851.8519 110.7 2222.2222 111.1 1851.8519 112.9 2962.963 112.9 2962.963 113.2 5925.9259 136.7 1851.8519 137.3 2962.963 145 1851.8519 150.8 1851.8519 151 2962.963 164.6 4814.8148 165.1 8888.8889 167.1 2222.2222 171.3 14815 173.2 7037.037 175 2592.5926 177 25185 179 3703.7037 181 8148.1481 182.9 2962.963 183.3 2592.5926 184.9 1851.8519 188.8 1851.8519 189 2592.5926 189.8 1851.8519 191.3 17407 193.2 36667 194.7 26667 199 2222.2222 200.6 2592.5926 200.9 2592.5926 201.1 2962.963 203 1851.8519 204.8 3703.7037 205 1851.8519 205.3 1851.8519 207 3333.3333 207.4 2222.2222 209.1 44444 211.1 12963 213 1851.8519 216.9 30741 219.1 16667 221.2 16296 227 2222.2222 229.1 8888.8889 230.8 1851.8519 232.7 3703.7037 235.1 42593 237.3 5925.9259 244.9 6296.2963 247 63704 249 5925.9259 250.7 3333.3333 253.3 5925.9259 255.1 22593 261 3703.7037 263.4 22963 265.2 11111 269 2222.2222 270.3 1851.8519 271.1 8148.1481 273.1 49259 274.3 2222.2222 278.8 1851.8519 279.2 2592.5926 281.4 14444 289.2 8148.1481 291.1 110000 292.8 16296 299.3 18519 309.3 156300 311.1 4814.8148 316.8 9629.6296 317.5 16296 334.4 1851.8519 335 7777.7778 352.9 44444 END IONS BEGIN IONS SPECTRUMID=1104 NAME=PGF3alpha (LMFA03010138) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=-15 - -25 RTINSECONDS=7.83 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=28 171.2 8800 191.2 10000 192.9 31200 208.8 26000 216.8 15200 218.8 14000 220.9 5600 221.2 5600 227.1 5200 235 22000 238.2 9200 245 23600 247.1 3600 253.2 13200 261.1 7600 263.2 6000 264.1 4000 268.6 4400 268.8 9200 271.1 22800 279.2 11200 289.4 38400 290.9 6800 297.4 20000 307 237600 315.1 18000 333.3 42000 351.2 350800 END IONS BEGIN IONS SPECTRUMID=1106 NAME=Resolvin E1 (LMFA03140003) SMILES=C(CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\C=C\[C@H](O)CC)(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=349.2020 COLLISION_ENERGY=-15 - -25 RTINSECONDS=6.68 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=166 58.7424 13548 59.0969 31290 64.82 4838.7097 65.1125 7096.7742 68.6 3548.3871 68.8286 10323 70.9528 20323 82.9 1935.4839 92.9364 12581 96.8 4838.7097 104.6667 1935.4839 107.1055 189350 108.1 2903.2258 108.3 2258.0645 108.9456 58387 110.6 3870.9677 111.1 3225.8065 112.8912 30323 115.0333 53226 118.5 1612.9032 119.1833 7741.9355 121.4 1935.4839 122.7 8064.5161 122.9 14839 123.2455 6129.0323 124.9 2258.0645 128.987 250970 130.7 1290.3226 132.75 5161.2903 133.01 2903.2258 133.2 2258.0645 133.4 1935.4839 134.5 1290.3226 135.0154 15161 137.0625 2580.6452 140.7 6451.6129 140.9 2903.2258 141.14 5806.4516 142.725 4193.5484 143.2571 3225.8065 146.8125 3548.3871 147.2167 3870.9677 148.6 2580.6452 149 11290 151.095 20000 152.9832 251940 154.9579 80645 158.5 4516.129 159.0218 44839 160.9899 401290 162.825 7419.3548 163.3 1290.3226 164.5 1290.3226 164.725 3870.9677 165.2333 5161.2903 166.0833 2580.6452 166.8615 19032 167.8867 14839 171 2903.2258 173.7 1290.3226 174.9 1935.4839 175.2 3548.3871 175.5 2903.2258 177.0569 43226 178.9883 343870 180.9924 106130 183 1612.9032 184.8 5483.871 185.28 3548.3871 186.9484 16452 187.4 2580.6452 188.9 3870.9677 189.3 4193.5484 189.8 1290.3226 190.8941 40968 191.8 1935.4839 193 5161.2903 193.8 7419.3548 194.1143 3870.9677 195.0559 892580 196.95 3225.8065 198.9926 33871 199.925 2580.6452 201.0922 31290 202.9 7096.7742 205.0148 686130 206.0087 63226 206.97 19677 207.5 1290.3226 209.1 1612.9032 210.8929 6774.1935 211.16 1935.4839 212.95 8387.0968 213.35 1290.3226 215.1083 20968 216.9495 121940 217.6833 1612.9032 218.1 5806.4516 218.9444 30968 220.5167 1612.9032 220.9833 4838.7097 223.0235 79355 224.4 3225.8065 224.9262 17419 229.117 81613 230.6 1290.3226 232.9 4516.129 233.3 2258.0645 234.94 8387.0968 236.2 1290.3226 236.6 3225.8065 237.1 1290.3226 238.9 1290.3226 240.7 2580.6452 241.0333 11935 244.95 27742 245.4 1612.9032 246.6 5483.871 246.9421 12903 247.3 2580.6452 248.9091 14516 249.2 2903.2258 250.2 1290.3226 250.5 1612.9032 250.9 1935.4839 251.2609 11935 253.05 10323 253.3 2258.0645 254.7 4193.5484 255.2111 14839 259.2467 19677 259.5 3548.3871 264.1 2258.0645 264.845 26452 267.0237 48710 267.9556 9677.4194 269.1495 94194 271.0286 8709.6774 273.0238 65161 273.3178 94839 275 1612.9032 277.1 5161.2903 282.8 2580.6452 285.0667 12258 287.2143 40968 288.9727 52258 289.7 1612.9032 289.9 5483.871 291.1101 162580 292.7 1935.4839 294.925 5806.4516 295.2833 2903.2258 305.03 17097 305.6 1612.9032 305.9 1935.4839 306.884 27419 308.0667 2258.0645 308.8 2580.6452 309.0125 3225.8065 313.1698 132260 328.7 3225.8065 328.9 2258.0645 329.1667 5161.2903 331.1617 308060 332 1290.3226 349.1849 786770 END IONS BEGIN IONS SPECTRUMID=1115 NAME=Delta17, 6-keto PGF1a (LMFA03010149) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O FORMULA=C20H32O6 INCHI=InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h3-4,10-11,14,16-19,21,23-24H,2,5-9,12-13H2,1H3,(H,25,26)/b4-3-,11-10+/t14-,16+,17+,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=367.2126 COLLISION_ENERGY=-15 - -25 RTINSECONDS=5.44 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=65 121.2 5454.5455 135.35 2727.2727 159.05 6363.6364 159.775 3636.3636 161 4545.4545 174.85 6363.6364 175.1 5454.5455 175.3333 3636.3636 187.4 2727.2727 189.1466 1066400 190.9 2727.2727 191.2 9090.9091 191.5 3636.3636 197.2 2727.2727 199 5454.5455 200.7 6363.6364 202.8 6363.6364 203.11 8181.8182 205.3 3636.3636 206.6 2727.2727 207.2286 8181.8182 208.7 8181.8182 215.0833 15455 216.7 4545.4545 217.2167 26364 219.2 3636.3636 219.4 2727.2727 228.7 4545.4545 229.025 9090.9091 229.3667 4545.4545 229.7 2727.2727 230.8833 9090.9091 231.3 8181.8182 233.1339 801820 234.8333 10909 235.25 9090.9091 235.5 3636.3636 243.2 7272.7273 245.05 9090.9091 245.3 2727.2727 248.7 2727.2727 248.9 2727.2727 251 5454.5455 251.4 2727.2727 253.32 4545.4545 269.2 2727.2727 270.4 4545.4545 271.2142 1577300 272.7 21818 273.0622 63636 288.9 4545.4545 289.1 3636.3636 289.45 8181.8182 293.03 30000 293.3 8181.8182 296.775 3636.3636 297.1 3636.3636 297.3 5454.5455 297.5 5454.5455 312.65 12727 313.1 15455 315.2684 255450 332.8731 37273 333.325 18182 333.5667 3636.3636 END IONS BEGIN IONS SPECTRUMID=1107 NAME=Resolvin E2 (LMFA03140011) SMILES=C(CCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](O)CC)(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=-15 - -25 RTINSECONDS=11.81 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=137 58.7714 11176 59.16 19412 66.8 1176.4706 67.3 1764.7059 70.7333 2941.1765 70.9 10588 71.1 15294 80.7 2352.9412 81.2 1176.4706 91 1176.4706 92.5 2941.1765 92.7 1176.4706 93.2 2941.1765 97.1 1176.4706 107.0091 24118 108.8 1176.4706 109.125 1764.7059 113 1176.4706 114.9768 414120 118.925 8235.2941 120.7 4705.8824 121.3 7647.0588 122.8 1176.4706 123.2 1764.7059 129.0292 24706 130.7 2352.9412 131.1 1764.7059 132.6 2352.9412 133.0391 21765 135.1 1764.7059 135.3 2352.9412 136.6 1176.4706 138.9 1176.4706 140.9 1764.7059 141.1 2352.9412 142.7 1764.7059 144.75 4117.6471 145 2352.9412 145.3286 1764.7059 146.9 3529.4118 147.3 4117.6471 152.8 1764.7059 156.7 1764.7059 159.027 185290 161 10000 161.2 2941.1765 166.8 2352.9412 167.13 7058.8235 167.4 2941.1765 169.1 5882.3529 171 3529.4118 172.8 3529.4118 174.5286 3529.4118 175.1333 5294.1176 175.9 1764.7059 178.875 1764.7059 181.3 1764.7059 182.6 1176.4706 183.25 1764.7059 185 2352.9412 185.2 1176.4706 187.1857 7058.8235 188.8 1176.4706 189.025 2352.9412 189.425 2941.1765 190.15 3529.4118 190.54 10588 191.08 8235.2941 194.8 1176.4706 196.9 2352.9412 197.2 1176.4706 199.1075 116470 200.7636 39412 202.9 1176.4706 203.2 2352.9412 205.225 1764.7059 206.6 2941.1765 208.5 1176.4706 208.9 7058.8235 209.1 7058.8235 209.275 8823.5294 213.1239 265880 214.9 2941.1765 217.0958 112350 219.1 1764.7059 221.1333 2352.9412 225.1 1764.7059 228.8 5294.1176 229.3 5882.3529 231.1667 5882.3529 232.825 1764.7059 235.1 1764.7059 238.85 5294.1176 243 1764.7059 243.6 2352.9412 244.6 6470.5882 244.8 1176.4706 245.1 2352.9412 248.9 5294.1176 249.2 2352.9412 250.6 2352.9412 251 17059 253.117 256470 254.7 1176.4706 256.98 30000 257.3571 38235 260.8 2352.9412 261 1764.7059 264.4 1764.7059 264.7 5882.3529 265.1 2941.1765 269.225 1764.7059 271.1057 160590 272.8833 71765 273.9 1764.7059 274.1 1764.7059 275.1833 21765 284.7 1764.7059 285.1 1764.7059 289.02 10000 290.6 1764.7059 290.8 2941.1765 291.4 1176.4706 292.5 2941.1765 293.0324 33529 296.9 4117.6471 297.16 8235.2941 301.2 1176.4706 302.9 1176.4706 304.7 1176.4706 312.5 2941.1765 312.7333 2352.9412 312.9 8235.2941 313.2 17059 314.8 7647.0588 315.3714 51176 333.0748 127650 END IONS BEGIN IONS SPECTRUMID=1108 NAME=Resolvin E4 (LMFA03140013) SMILES=C(CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h3,5-11,14-15,18-19,21-22H,2,4,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,9-3-,14-10+,15-11+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=-15 - -25 RTINSECONDS=12.42 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=126 58.9237 32353 66.7625 2647.0588 67.125 5294.1176 70.7 2352.9412 71.1 2058.8235 80.975 45588 92.969 25588 96.8 10294 97.1421 28824 107.0231 20588 108.9333 7352.9412 111 33235 112.8 2352.9412 113.0778 1764.7059 114.9675 921760 119.0416 185590 121 30000 123.1231 5882.3529 129.0163 43529 132.9 14706 133.3 3529.4118 134.7375 2647.0588 135.04 2352.9412 135.34 1764.7059 136.8 4705.8824 137.2333 2647.0588 140.9333 14706 144.8138 9705.8824 145.1818 2647.0588 145.4 2058.8235 147.0667 71176 147.8 2058.8235 148.0125 5000 148.26 2352.9412 148.6 3823.5294 148.8 1764.7059 149.025 2352.9412 151.2167 2647.0588 152.8 6176.4706 153.0318 11765 154.9944 12941 156.74 4117.6471 157 5882.3529 157.4 8823.5294 158.4 1764.7059 158.8226 14412 161.0074 44706 162.8 4411.7647 163.1714 6764.7059 163.5 1470.5882 166.94 21471 168.6 5294.1176 168.77 5294.1176 169.1 1470.5882 171.2 1470.5882 173.0724 873240 174.8692 14412 177.0309 22353 181.1526 8529.4118 182.9214 5294.1176 184.2 3235.2941 184.9 1470.5882 189.7167 2647.0588 190.6 13235 190.8 5294.1176 191.0192 15588 193.1 1470.5882 193.3 1470.5882 195.33 2058.8235 196.9 1764.7059 197.2 1764.7059 199.1193 467940 201.0706 225590 201.75 2352.9412 202 6470.5882 202.3077 16765 203 2352.9412 203.3167 2058.8235 206.6 1470.5882 206.96 3235.2941 207.2 1470.5882 209.013 9117.6471 215.025 2941.1765 215.3 1470.5882 217.0933 91471 218.8114 11471 219.4 4117.6471 220.8 3823.5294 221.1455 7352.9412 226.9 1470.5882 229.0417 18235 230.6 1470.5882 233 2941.1765 235.0388 244710 236.9 3235.2941 237.1 4411.7647 242.825 4411.7647 243.1 6176.4706 244.7 11471 245.0111 20588 245.3 2058.8235 246.0777 125590 248.6 5588.2353 249.1133 12353 251.0467 15882 253.1339 444410 255 2352.9412 261.0625 1470.5882 261.5 1470.5882 264.2875 7058.8235 264.775 2352.9412 265.1125 2058.8235 267.2333 3529.4118 268.7417 3823.5294 271.0868 100290 273.0135 73529 289.0929 11471 290.7 2058.8235 291 1764.7059 291.2 3823.5294 292.9692 35294 297.2795 21765 312.5 2647.0588 312.9589 31176 315.1391 127650 333.0996 168530 END IONS BEGIN IONS SPECTRUMID=1109 NAME=Tetranor-12R-HETE (LMFA01050143) SMILES=C(=C/C=C/[C@H](O)C/C=C\CCCCC)/CCC(=O)O FORMULA=C16H26O3 INCHI=InChI=1S/C16H26O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h6-10,13,15,17H,2-5,11-12,14H2,1H3,(H,18,19)/b8-7-,9-6-,13-10+/t15-/m1/s1 ADDUCT=[M-H]- PEPMASS=265.1809 COLLISION_ENERGY=-15 - -25 RTINSECONDS=15.86 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=15 81.02 150830 90.9933 29167 96.8914 27500 108.9895 3404700 112.8926 38889 138.972 85000 165.0626 510000 183 49167 203.1247 152500 204.9344 53611 216.9775 65833 221.0423 51389 224.7444 14722 244.8689 127780 265.065 580560 END IONS BEGIN IONS SPECTRUMID=1110 NAME=TXB2 (LMFA03030002) SMILES=C(O)(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC FORMULA=C20H34O6 INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 ADDUCT=[M-H]- PEPMASS=369.2283 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.16 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=58 112.7 6250 112.95 5000 141.2 3750 151.1 5000 169.0181 2505000 176.9 42500 177.5 5000 189.1 3750 190.9 3750 192.6 6250 193.0429 21250 195.0094 2078800 204.5 3750 208.6 3750 211 101250 216.8286 5000 217.2 6250 222.925 6250 225.2 3750 226.8 16250 233 5000 236.6 3750 236.9 6250 244.8 16250 245 5000 245.2 7500 246.9 5000 263.2 6250 264.7455 32500 265.0882 16250 271.1 6250 278.8286 10000 279.3 5000 281 3750 284.9 5000 286.7133 27500 287.2421 27500 287.6 5000 288.5 5000 289.1163 223750 304.8 5000 307.22 67500 308 3750 308.3 5000 308.9217 140000 311 3750 311.2 5000 314.8 5000 315.1 5000 315.3167 6250 324.6 5000 325 36250 326.6667 11250 327 12500 333.4 7500 348.9 5000 350.9 3750 369.1692 97500 END IONS BEGIN IONS SPECTRUMID=1111 NAME=TXB2-d4 (LMFA03030010) SMILES=C(O)(=O)CC([2H])([2H])C([2H])([2H])/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC FORMULA=C20H30D4O6 INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=373.2534 COLLISION_ENERGY=-15 - -25 RTINSECONDS=8.14 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=106 58.7 1818.1818 59.05 7272.7273 68.9 1818.1818 100.8 1818.1818 112.8 5454.5455 113 2727.2727 118.7 1818.1818 130.7 3636.3636 143 3636.3636 155.4 2727.2727 159.1 3636.3636 160.7 1818.1818 162.9 3636.3636 167 1818.1818 170.5 2727.2727 170.9 5454.5455 173.0408 825450 180.9 4545.4545 181.2667 5454.5455 188.8 1818.1818 189.6 4545.4545 189.8 2727.2727 190.1429 13636 190.8 1818.1818 191 1818.1818 193 3636.3636 199.0639 656360 201.1 1818.1818 201.3 3636.3636 202.7 1818.1818 203.1 6363.6364 208.8 10909 209 6363.6364 214.8719 79091 216.7 3636.3636 216.9 2727.2727 217.2 1818.1818 223.2 1818.1818 227 1818.1818 228.6 2727.2727 228.8 1818.1818 229.025 2727.2727 230.6571 10909 230.9444 22727 236.7333 6363.6364 237.3 1818.1818 239 2727.2727 241 1818.1818 242.6 2727.2727 246.9 2727.2727 248.6833 8181.8182 249.7 1818.1818 252.5 2727.2727 253 1818.1818 254.6 1818.1818 255.25 1818.1818 257.1 4545.4545 267 3636.3636 267.2 2727.2727 268.4 3636.3636 268.7 14545 269.2 4545.4545 270.9 3636.3636 273.3 2727.2727 274.9 4545.4545 277 2727.2727 278.6 4545.4545 279.0375 8181.8182 279.3 5454.5455 284.7 1818.1818 288.5 1818.1818 289.175 6363.6364 291.04 5454.5455 291.6 2727.2727 292 5454.5455 292.7 3636.3636 293.1971 40909 295.2 1818.1818 296.9 1818.1818 301 1818.1818 310.4 1818.1818 310.7667 5454.5455 311.075 6363.6364 311.4 7272.7273 312.4 4545.4545 312.8762 73636 313.96 15455 314.8 2727.2727 315.3 1818.1818 319.35 3636.3636 328.5 2727.2727 328.8 9090.9091 329.2833 6363.6364 330.779 31818 331.5 3636.3636 331.7 1818.1818 332.7 1818.1818 333 2727.2727 352.7 5454.5455 353.0333 3636.3636 354.6 5454.5455 354.8 10000 355.45 1818.1818 372.2 1818.1818 373.0317 115450 373.7 1818.1818 END IONS BEGIN IONS SPECTRUMID=1113 NAME=TXB3 (LMFA03030006) SMILES=C([C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)C/C=C\CC)/C=C\CCCC(=O)O FORMULA=C20H32O6 INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 ADDUCT=[M-H]- PEPMASS=367.2126 COLLISION_ENERGY=-15 - -25 RTINSECONDS=6.98 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=95 112.5 1666.6667 127.1 2500 138.6 1666.6667 141.2 2500 151.2 1666.6667 163 1666.6667 165.1 1666.6667 166.7 2500 169.0057 650830 176.5 5000 176.9286 7500 177.2286 4166.6667 180.7 2500 181.1 2500 190.2 1666.6667 190.62 10833 191.1 2500 191.3 1666.6667 192.65 23333 193.032 26667 195.0331 435000 198.5 2500 198.9 1666.6667 201.0375 4166.6667 201.9 1666.6667 202.9952 89167 204.6 1666.6667 206.4 1666.6667 207.4 3333.3333 208.6 17500 209.025 35000 210 5000 213.1 2500 216.8545 15833 217.15 5000 218.8571 15833 219.2 4166.6667 220.85 1666.6667 223.05 4166.6667 224.8 3333.3333 225.125 2500 228.6 1666.6667 232.7 5000 233.2 1666.6667 235.1 2500 238.5 1666.6667 242.7538 14167 243.2 5833.3333 249.2 3333.3333 260.9 5833.3333 262.65 10833 263.0625 7500 263.4 1666.6667 264.5 1666.6667 264.825 2500 265 3333.3333 266.6 1666.6667 266.9333 7500 267.6 2500 269.4 1666.6667 270.8 1666.6667 272.8 2500 281.1 2500 282.6154 12500 283.04 11667 284.55 14167 285.0273 55000 286 2500 287 12500 292.725 4166.6667 295.2 3333.3333 304.6 1666.6667 304.8 1666.6667 305.1 2500 305.3 5833.3333 306.5 6666.6667 307.088 77500 307.7 15000 308.2 1666.6667 313.3 2500 322.9 11667 323.075 16667 323.3 2500 324.4 1666.6667 324.9 2500 325.15 2500 326.02 24167 326.5 1666.6667 331.5 1666.6667 346.9 2500 347.2 4166.6667 348.8 3333.3333 349.0375 5000 366.7 15833 367.1083 60000 END IONS BEGIN IONS SPECTRUMID=1114 NAME=delta-12-PGJ2 (LMFA03010020) SMILES=C1(=C/C[C@@H](O)CCCCC)\C(=O)C=C[C@@H]\1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=-15 - -25 RTINSECONDS=12.49 CHARGE=-1 SOURCE_INSTRUMENT=Sciex 6500+/QTrap ION_SOURCE=ESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=27 163 2456.1404 185 1228.0702 202.8 1340.8521 203.1 2606.5163 207.2 6842.1053 217.2 1353.3835 219.1 1278.1955 232.7 1848.3709 233.1 3966.1654 243.1 4266.9173 260.8 1754.386 261.3 1578.9474 262.9 1560.1504 264.7 2036.3409 269 1459.8997 269.4 2105.2632 284.6 1058.8972 285.2 1904.7619 285.2 1904.7619 286.9 6309.5238 305.3 7543.8596 313.3 8771.9298 322.9 6484.9624 323.3 6196.7419 331.1 10000 349 12318 367.3 101320 END IONS BEGIN IONS SPECTRUMID=1118 NAME=10(11)-EpDPE (LMFA04000035) SMILES=C(CC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30 RTINSECONDS=23.37 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=79 53.95744705 5307.070801 54.78930664 5575.066895 55.98690033 5170.453125 57.03406525 13015.91602 58.51710892 5421.151855 59.01254654 10931.74609 59.01332855 107381.1484 61.07593536 5272.856934 63.6707077 5447.821289 64.07707977 5797.009277 65.36134338 5308.114258 69.03418732 7211.178223 69.09520721 4997.214844 70.66218567 4703.911133 71.01344299 8636.980469 72.16439819 6155.184082 72.40599823 5022.837891 73.02916718 6686.111328 74.26121521 4723.277832 75.3086319 5165.856934 77.1501236 5040.217773 80.01446533 5710.912598 81.8864212 7025.838867 83.04987335 13101.9873 85.08464813 5175.744629 91.23788452 6460.260742 95.05002594 44246.68359 99.12545013 6176.744629 102.2859955 6991.243652 102.2877579 5687.774902 109.8557281 6377.244141 110.5657196 5019.480469 111.2192917 4957.17334 115.4714661 4680.776367 119.0863571 15164.31934 119.5342636 5121.763672 120.2487869 5596.119629 121.0656281 50631.73047 121.1020813 75951.58594 124.5491333 6237.125 133.1019897 19595.89844 135.0812836 66983.15625 135.11763 45001.54297 137.0967407 9073.914063 142.6771545 6718.530273 143.086441 6193.746094 143.9834137 6253.757813 147.11763 6421.71582 149.0968323 24897.33984 149.133255 33676.20703 153.0918121 355561.5 153.2500458 7095.596191 161.133316 61670.36719 163.076355 7021.841309 165.0918274 15728.79395 181.0866699 7714.437012 190.1361389 28117.43359 191.1437836 9348.180664 202.0203857 6504.200195 216.5297546 6550.830078 227.1803589 7191.701172 227.8839417 5873.783691 231.6560822 5244.368652 253.195694 8312.713867 256.9841309 7108.884277 280.5570984 5700.394043 281.2271729 17187.45703 282.9992981 12680.73633 299.2376099 15448.67871 302.9857483 10849.80273 303.0059509 5428.853027 313.7194519 5672.673828 320.6427002 5829.839844 322.9759216 6394.20166 322.9921875 14334.05469 342.9807434 16289.91797 343.0002136 8431.222656 343.0176697 5790.314941 343.2268982 11641.34961 END IONS BEGIN IONS SPECTRUMID=1119 NAME=10,11-DiHDPE (LMFA04000040) SMILES=C(CC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-11-14-17-20(23)21(24)18-15-12-9-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=30 RTINSECONDS=17.82 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=97 52.07673645 2162.967285 53.48581314 2043.222656 54.10978317 2149.408447 54.47386551 2081.709229 57.03411484 6362.864258 58.00558853 19955.21289 59.01265717 4653.578613 59.01343536 49084.77344 60.05307388 2040.299683 61.36750031 2069.129639 62.75517273 2372.862793 64.20243073 1996.895386 69.0341568 3141.463135 69.32449341 1918.407349 69.56360626 2362.139893 71.01358795 5403.891113 71.04998016 2351.864014 73.02925873 159360.6406 82.85456848 2285.310303 83.0500412 4112.864258 85.02931976 7190.854492 87.04504395 2355.163574 91.23818207 3189.584717 95.05020905 12628.1582 97.06590271 2720.991943 97.64846802 2122.041748 99.0451889 9543.769531 100.680069 2277.409424 102.2882538 2496.043945 107.0864868 6996.646484 107.1499634 2115.645508 107.4971237 2191.48999 109.0657272 2105.184082 110.0371475 6011.538086 111.0450287 8131.775391 111.0813599 2603.720459 113.0606613 3300.144531 121.0659103 4827.685547 121.10215 22785.54492 125.0607681 3940.281738 131.3826904 3114.488281 135.0814972 15662.92188 135.1175537 2709.163574 137.0970306 6816.334961 138.0683899 4396.650879 139.1127014 6678.717773 147.0502319 2152.935059 147.0813446 2861.465088 147.1175842 2734.856445 149.0970764 35018.71094 149.1334534 33825.25781 151.1127472 2965.16626 153.0920258 580990.1875 154.0952759 4377.129395 155.1077118 7866.166992 161.133606 3547.013672 163.7489319 2404.515869 164.504425 2147.431885 165.0918579 8798.950195 167.1075745 38198.48047 174.9168549 2769.749023 174.9924316 4135.489258 175.0762634 5977.679199 177.1282043 2797.277344 179.1440582 5649.413574 181.0870209 4120.195313 183.102478 30917.45117 186.0460663 2123.774658 189.1283264 17663.75195 193.0869141 19953.25195 193.1234131 3170.451416 194.0950775 2359.703125 194.3211517 1979.307617 202.9872131 3427.150879 203.0230713 3092.519775 206.1624908 2638.123535 207.1390686 10449.24902 211.0977173 9241.325195 216.6243134 3817.936523 217.0031586 11116.7666 224.9781189 2208.003418 229.5534058 2880.895264 256.9836426 2514.612793 273.0154114 3119.063965 280.9847107 3783.854004 281.2276917 6956.001953 299.2376404 2567.945068 300.9904175 12971.81445 301.0105591 2881.9375 320.9968567 7745.869629 339.1105957 2285.628418 340.9831848 6099.463379 341.0025635 7017.563477 343.2278137 3373.263916 360.9902649 3092.228271 361.0091553 9340.602539 361.2385559 20429.70898 END IONS BEGIN IONS SPECTRUMID=1120 NAME=10-epi-10-F4t-NeuroP (LMFA04010050) SMILES=C(CC/C=C\C/C=C\C[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18-,19+,20-,21+/m1/s1 ADDUCT=[M-H]- PEPMASS=377.2333 COLLISION_ENERGY=30 RTINSECONDS=8.84 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=90 50.12749481 840.6842041 56.65305328 968.0852051 58.1173172 844.1656494 59.01342392 11579.8623 61.77133179 842.4898682 61.98793411 2492.421143 62.49788666 740.7267456 64.80388641 896.2109375 67.4397583 922.7789917 67.75508118 789.1124268 71.01356506 1234.174316 77.42996979 855.2207642 79.47973633 954.1868286 80.13317108 877.78302 81.89376831 854.791626 83.0500946 824.0360718 83.69670105 916.0177612 83.93954468 940.4403076 85.44670868 815.440979 85.6897583 794.9509888 87.19663239 801.1945801 87.8604126 1076.895264 91.77183533 1046.390625 93.80491638 799.4648438 94.32971191 961.8155518 98.18839264 789.803772 98.83772278 778.147583 102.3015213 1081.978027 105.6120224 865.8233032 109.0656738 1254.841919 110.0372467 43420.38281 113.3021622 919.8106079 115.4899597 888.9202881 120.0259857 782.4656372 120.3883972 825.3174438 123.0814514 4668.821289 133.1022339 2083.48877 135.0815277 2205.029053 136.0528717 3433.869385 137.0971069 3514.309814 141.1775208 866.9470215 141.3532257 892.3500366 144.6599274 942.1774292 149.3301544 980.9464722 151.1128235 3064.606445 153.0920105 167781.7813 154.0955658 884.0606079 156.327774 848.4438477 159.1177521 6795.180664 161.0970612 11296.24414 162.3153992 963.8042603 174.9922791 1281.440918 177.1282959 3737.852295 179.1076202 20696.53906 179.9744568 1041.329224 181.0869446 6556.80957 187.1128845 1195.710693 197.1183929 1237.24939 201.0256348 4577.737305 202.9870453 1038.203491 205.1234283 4130.974121 207.4431458 847.4492188 217.0029449 10548.54492 218.9987488 2895.290771 219.0069885 4201.029785 219.9772644 3053.077148 221.1180573 1062.452881 233.0033264 939.3491211 243.2118073 1411.884155 264.0209961 1088.789673 271.2068481 3463.486084 273.1253052 884.4911499 279.2118225 2847.37793 281.2843628 979.5498657 282.9986877 1662.435547 283.7324524 1029.460815 287.2014771 1967.571655 289.2174377 1808.889282 297.2223206 2513.166504 302.831665 1374.286011 309.9856567 842.5256958 315.1964111 3523.95459 316.9022827 1018.744568 319.2872314 987.1765747 323.2013245 1529.192139 333.2070313 3928.416992 334.9607544 912.3753052 341.2120972 3489.96875 359.2229004 3257.80835 377.2331848 24062.01758 END IONS BEGIN IONS SPECTRUMID=1121 NAME=10-F4t-NeuroP (LMFA04010058) SMILES=C(CC/C=C\C/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=377.2333 COLLISION_ENERGY=30 RTINSECONDS=8.52 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=96 54.27595901 1400.179077 54.47064209 1233.663452 57.03414536 1737.439331 57.20021439 1145.350952 58.48133087 1162.390015 59.01266479 1587.69165 59.01346207 17849.80664 59.41019821 1231.473633 61.80625153 1299.455811 61.8303566 1159.647095 61.98793793 2601.177734 65.69109344 1159.767334 70.12335205 1231.026855 71.01353455 3554.783203 72.61930084 1325.390625 73.1749649 1372.546509 73.90583038 1293.840698 77.32203674 1185.292603 78.51857758 1212.626709 78.77949524 1374.386841 80.28995514 1245.697876 81.89019775 1206.379761 83.0500946 3194.176025 84.53318024 1234.380859 84.85036469 1296.535522 89.60073853 1278.251709 91.24198914 1409.574707 91.74632263 1189.369385 92.42392731 1189.703491 92.45643616 1118.65686 93.03430939 1295.485474 93.30672455 1132.874634 93.81980896 1195.127319 98.56936646 1378.545898 100.7812881 1655.399536 103.7039642 1175.638672 104.8351593 1531.918457 106.7631989 1414.457886 110.037262 93977.97656 111.0814667 3008.771973 117.3395386 1355.909668 123.0814667 11865.15137 124.6649246 1234.805664 130.7463379 1248.649292 130.9219055 1331.628174 133.1021271 5914.762207 135.0813446 5151.687012 136.0528412 6716.790527 137.0970764 11079.23828 141.0417938 1538.256348 147.1179504 1906.589844 151.1126556 7620.649902 153.0920105 380107.625 154.0953827 1525.729492 157.5602722 1507.962158 159.1178284 20985.12695 161.0971527 22056.65234 165.1279297 1768.233154 166.8224792 1154.770752 174.317749 1308.833252 174.9923859 1574.300049 177.1283722 9940.419922 179.1076813 49087.23438 181.0869446 12649.86719 187.1128845 2213.982666 189.0172577 1451.682983 197.1184845 2282.974854 201.0253143 2899.270264 205.1235657 7275.45752 215.18013 1298.610962 217.0027771 9008.863281 219.0070648 5637.933105 219.9773865 4336.402344 221.1181183 3648.709229 242.399353 1388.102417 243.2116547 2984.499756 247.9947205 1332.418823 253.1959839 1571.643921 253.8060455 1288.278198 271.2069397 6495.564941 276.5754395 1289.452881 279.2118225 7092.624512 287.2015686 5755.431152 289.2175293 1895.03772 297.1859436 3048.524658 297.2225952 5927.091797 306.9215393 1597.702271 313.2172546 1388.208496 315.1966553 9606.639648 319.992218 1482.452637 323.2014465 3769.078857 325.6324768 1733.443359 333.2073975 9461.399414 341.2119141 6748.953613 359.2227478 4577.535645 377.2331848 59780.03125 END IONS BEGIN IONS SPECTRUMID=1122 NAME=(+/-)-10-HDoHE (LMFA04000027) SMILES=C(CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-21(23)19-16-13-10-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30 RTINSECONDS=21.59 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=69 59.01262283 2461.371338 59.01343918 45919.74609 59.35201263 2186.890869 59.54737854 2079.411377 59.75114441 2311.887451 61.04968262 2779.517822 61.23375702 2169.19458 64.33769989 2149.348877 65.74224854 2181.278564 69.03424072 6811.442871 71.0135498 3233.378906 73.15174866 2405.575195 73.89767456 2351.280762 83.05016327 3672.920654 90.70678711 2205.542236 91.23247528 2669.023438 95.05014038 3282.44873 99.00008392 2488.921143 107.0865021 7625.045898 107.649231 2475.183594 110.4271698 2577.004395 121.0657959 35052.91797 121.1022568 8115.875488 122.3030853 2244.937012 133.1021271 6796.178223 135.0814514 14041.66992 135.1177979 12632.02832 137.0970459 32978.625 147.1178741 4986.123047 150.8106384 2436.012451 151.5716705 2763.571289 153.0920258 333508.125 159.1180115 2742.253418 161.1334991 160606.9219 163.0762634 9428.043945 173.1334076 2738.591797 175.1492615 5501.9375 176.6779175 2315.967529 178.9598541 3985.258545 181.0869598 47500.81641 189.1283722 7216.349609 190.1362457 10156.24902 197.118103 4669.30957 201.0254822 7536.799805 221.3426819 2547.369873 227.1804962 16575.81055 227.4052887 2539.809326 238.9927673 2940.453125 247.1802673 2257.843262 252.373764 2485.660645 253.1960907 2489.954834 256.9839172 2442.658936 262.9935913 3169.765137 281.227417 43558.73828 282.9997864 8299.499023 293.4571228 2293.6875 299.2378235 10742.17383 302.8296509 3060.415771 302.9868774 6885.587402 303.0069275 4369.984863 322.9761963 4192.59668 322.9937439 7551.257813 323.0131531 2951.883301 325.2171021 7410.864258 342.9812317 4340.714844 343.000061 4627.098145 343.0188293 6549.887207 343.2275085 6419.537598 353.6630554 2241.592285 END IONS BEGIN IONS SPECTRUMID=1123 NAME=8(E),12(Z)-10-HODE (LMFA02000436) SMILES=C(CCCCCC/C=C/C(O)C/C=C\CCCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11-12,15,17,19H,2-7,9-10,13-14,16H2,1H3,(H,20,21)/b11-8-,15-12+ ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=30 RTINSECONDS=20.24 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=55 56.95056152 3920.341064 57.3045311 4023.367432 62.83457184 4058.031006 67.03427887 5750.589844 72.89828491 4012.47876 73.90566254 4440.947754 80.43012238 3830.515869 80.87692261 3948.730469 85.258255 4321.894531 87.6370697 4466.162109 88.49755859 4095.426758 88.69766235 3958.08252 88.75465393 3818.937256 89.32728577 3805.746582 91.24108887 4647.740234 97.2642746 4344.111328 97.9381485 3698.287598 99.32765961 3519.835938 101.8486938 3707.434082 102.2915802 4487.98877 103.6756439 3994.337646 111.4351578 4138.415527 114.1675262 3844.221924 115.0841599 3984.257324 116.6393051 4306.136719 118.6535416 3881.438232 131.3866272 4312.108398 136.3805389 4145.459473 139.1127167 36493.45313 142.302948 4342.30127 151.4157257 4705.847168 154.0832062 4599.789551 155.1076965 202288.8438 155.1441956 5487.648438 161.1085968 4260.466309 165.0919952 5833.652344 174.9211578 5581.501953 182.3178558 4631.140625 183.1025543 1752864.375 184.1059265 17268.29883 189.9318848 4294.416992 193.4382629 4673.751953 206.4026489 4369.606934 251.2380371 5148.069336 254.9876862 12541.65625 255.0052795 6384.931641 274.9949341 7195.440918 275.0119934 4322.172852 277.2173157 240491.3281 281.638031 4147.817871 290.8445435 4276.330078 293.2122803 9428.339844 295.0006104 7538.704102 295.2278442 1614839.75 296.2313843 32186.35742 END IONS BEGIN IONS SPECTRUMID=1124 NAME=11(12)-EpETE (LMFA03000002) SMILES=C(CCC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h3-4,6,8-10,12-13,18-19H,2,5,7,11,14-17H2,1H3,(H,21,22)/b4-3-,8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=30 RTINSECONDS=21.69 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=81 51.67837143 3414.875244 51.94564819 3079.000488 52.53964996 3377.87207 53.01777267 3715.555176 54.83153915 3654.840088 55.21629715 3526.926514 57.03408813 13314.3457 59.0124855 2895.759521 59.01332855 73856.96094 59.69285202 3891.481201 59.96424484 3668.722168 60.35479736 3849.281006 61.53575134 3555.459473 63.20220566 3600.536133 66.01028442 3568.896729 66.76657104 3310.856934 69.03426361 7023.975098 70.06432343 3350.6875 72.41938019 3641.758789 78.06908417 3807.845703 81.88297272 3831.344971 83.04990387 4311.421875 88.32240295 3510.078369 89.38369751 3400.504639 94.70063782 3697.393066 107.0864563 11369.59277 111.7369919 3512.27832 111.8351059 3191.121338 117.2836151 3821.223633 118.7283325 4492.730957 119.0863571 4150.928711 121.102005 31784.81445 130.9963074 4524.56543 131.3762817 4691.45459 132.852951 3595.366211 133.1020355 8502.814453 133.4624786 3466.302246 135.117691 13514.25195 137.0968628 5817.779297 141.0161285 3802.281738 145.1020355 6350.007324 147.1175995 7416.846191 149.0967865 37616.53906 151.1125183 15904.05469 153.0918579 3850.078857 159.095932 3299.384033 161.0969086 4689.685059 163.1123505 23471.74609 163.1483765 3916.641846 166.1574249 3286.539307 167.1074066 170290.2813 168.1108856 4113.693848 178.7305298 4193.77002 179.1074371 52248.17188 181.1231079 5361.937988 182.7312317 3790.269287 195.1022034 18792.36523 201.1645355 8299.125977 202.7906342 4493.748535 207.1022797 6965.11084 208.1100922 7366.149414 212.7435913 4265.018555 215.8874817 8393.663086 219.1746826 4419.517578 220.6875763 4025.708008 222.8381348 4667.577637 248.9951782 5027.742188 255.2113037 33493.13281 256.9838562 11994.22656 257.0029297 4544.570313 266.9862366 5252.013672 273.2218323 15487.57715 276.9902649 13324.88965 281.9505005 4269.139648 296.996582 5318.522949 299.201355 14081.66895 302.8279114 7362.594238 316.9832764 9554.444336 317.0021362 7049.48877 317.2115173 38876.97656 334.1716309 3868.224854 END IONS BEGIN IONS SPECTRUMID=1125 NAME=(+/-)11,12-EpETrE (LMFA03080004) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C1OC1C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=30 RTINSECONDS=23.47 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=29 59.013412475586 56948.94921875 60.096481323242 5817.056640625 66.850845336914 6230.6704101562 69.034278869629 11077.390625 83.480461120605 5576.2978515625 88.966873168945 5852.7578125 96.340309143066 5576.5961914062 124.97640991211 5780.0673828125 135.11842346191 10144.713867188 139.11277770996 7193.9873046875 149.09732055664 23683.42578125 153.12776184082 9783.126953125 163.11283874512 16396.89453125 167.10752868652 160625.46875 167.12313842773 10787.651367188 179.1072845459 39693.5859375 199.63119506836 5987.8232421875 208.10931396484 9543.8720703125 214.99476623535 7638.0825195312 216.12705993652 9004.2470703125 257.22872924805 27358.513671875 258.99780273438 7243.0444335938 275.23553466797 6673.3051757812 278.9870300293 22874.77734375 291.23254394531 7666.2543945312 298.99450683594 23942.30078125 301.21737670898 22392.34375 318.98162841797 10352.146484375 319.22732543945 56648.2890625 END IONS BEGIN IONS SPECTRUMID=1127 NAME=(+/-)11,12-DiHETrE (LMFA03050008) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C(O)C(O)C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=30 RTINSECONDS=17.27 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=67 54.16877746582 1512.6589355469 55.998844146729 1341.6047363281 56.292583465576 1474.2449951172 57.034194946289 1935.1994628906 58.004863739014 1954.8171386719 58.00562286377 25531.966796875 59.013492584229 8749.0322265625 61.072551727295 1502.8420410156 61.33708190918 1400.2744140625 63.822906494141 1513.4879150391 65.615432739258 1375.2994384766 72.190872192383 1419.4683837891 73.029251098633 23139.505859375 73.910629272461 1714.7534179688 81.890251159668 1473.5013427734 81.895309448242 1871.66015625 83.834579467773 1490.2117919922 85.029426574707 1548.1407470703 87.511940002441 1454.5169677734 97.065910339355 1854.8815917969 101.2212600708 1623.2268066406 103.19257354736 1515.2963867188 109.06574249268 2111.9780273438 112.98561859131 1644.3493652344 125.06072998047 6507.5224609375 141.1286315918 1892.2889404297 145.10249328613 2110.1918945312 147.74519348144 1584.7955322266 148.57395935059 1458.2243652344 149.09712219238 13825.49609375 150.83653259277 1924.4072265625 151.11289978027 10962.092773438 153.12840270996 4409.7919921875 157.46083068848 1707.53125 163.11285400391 19353.095703125 167.1076965332 381323.9375 167.14401245117 1556.4538574219 168.11082458496 1785.37109375 168.29968261719 1510.4017333984 169.12335205078 77568.8125 179.10768127441 13515.163085938 181.12355041504 6231.8422851562 189.09194946289 2039.6918945312 197.1183013916 36857.63671875 204.98956298828 1969.7521972656 207.1026763916 9691.7412109375 208.11032104492 8505.625 208.52125549316 1477.2034912109 223.96559143066 1587.6099853516 225.11329650879 7240.0649414062 232.9842376709 2704.7770996094 252.9903717041 1840.6492919922 256.98519897461 2350.1110839844 257.22772216797 8240.2412109375 264.21438598633 1572.0670166016 268.98376464844 2632.3786621094 275.23818969727 4695.802734375 276.99032592773 1938.8128662109 277.00921630859 1826.6817626953 296.99642944336 3739.9030761719 301.21755981445 8338.134765625 306.69976806641 1453.0803222656 316.98452758789 6495.58203125 319.22793579102 22830.02734375 336.99063110352 3672.3986816406 337.20550537109 6892.7729492188 337.2385559082 73372.9765625 END IONS BEGIN IONS SPECTRUMID=1128 NAME=11-dehydro-2,3-dinor-TXB2 (LMFA03030013) SMILES=C1[C@H](O)[C@H](C/C=C\CC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1=O FORMULA=C18H28O6 INCHI=InChI=1S/C18H28O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,19-20H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+/m0/s1 ADDUCT=[M-H]- PEPMASS=339.1813 COLLISION_ENERGY=30 RTINSECONDS=7.26 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=90 50.344272613525 1541.5601806641 50.839694976807 1726.0649414062 54.479541778565 1738.794921875 57.034107208252 1777.0517578125 58.275108337402 1966.1552734375 59.012683868408 9434.4443359375 59.013412475586 222546.25 59.767375946045 1626.7420654297 61.082111358643 1874.1945800781 67.037895202637 2324.8374023438 72.219032287598 1811.6391601562 73.496475219727 1693.6293945312 73.910224914551 1788.87890625 73.940971374512 1851.0290527344 74.024429321289 1844.4163818359 75.577323913574 1867.8026123047 77.324516296387 1643.3742675781 80.071716308594 1860.2421875 83.04997253418 11235.323242188 84.021438598633 1743.0789794922 91.247039794922 1629.9310302734 92.047058105469 1689.6934814453 96.01676940918 1780.2626953125 97.065841674805 19410.318359375 99.045166015625 2517.0581054688 99.081451416016 2046.7491455078 101.10726165772 1813.0611572266 102.29740905762 2160.37890625 104.20547485352 1655.9086914062 105.85815429688 1916.4915771484 107.08650970459 2408.7260742188 109.06577301025 4636.8901367188 112.10186767578 2138.9865722656 112.98560333252 1889.8695068359 113.09700775147 18120.1875 115.07624816894 1968.4437255859 115.48361206055 2590.9951171875 121.11372375488 1718.1257324219 127.11270904541 2511.6499023438 133.10208129883 15695.833984375 135.08146667481 2474.9089355469 136.96678161621 6149.6157226562 137.09701538086 25483.189453125 137.97668457031 1749.9913330078 138.89726257324 1903.6212158203 139.11265563965 2102.5095214844 139.96116638184 1856.7927246094 140.42132568359 1733.4567871094 143.00505065918 1974.7746582031 149.51741027832 1659.4376220703 150.29925537109 1755.2742919922 153.09196472168 1969.8190917969 153.12844848633 7557.470703125 155.10758972168 41675.29296875 164.08410644531 5854.9272460938 169.12327575684 2400.7868652344 177.00971984863 1842.4630126953 179.10746765137 15778.571289062 180.11546325684 30826.806640625 180.95655822754 3874.6293945312 181.00979614258 7740.4702148438 194.94984436035 1883.6395263672 194.98751831055 2665.4841308594 197.11805725098 12581.293945312 204.98913574219 1889.0375976562 210.27294921875 1729.9163818359 213.56666564941 1799.4600830078 215.18023681641 16281 216.41703796387 1961.2800292969 217.15969848633 2809.7880859375 218.32698059082 1683.5598144531 218.70408630371 1647.5987548828 222.01147460938 1767.7313232422 223.13412475586 2762.9626464844 227.17874145508 1748.2424316406 232.98397827148 2866.0832519531 233.19104003906 13588.114257812 233.19691467285 1881.2222900391 235.1701965332 17354.052734375 246.97132873535 2219.8356933594 259.17077636719 2889.7775878906 274.60699462891 1725.1551513672 278.98876953125 2887.2280273438 285.07528686523 1767.0687255859 296.93627929688 4105.5400390625 298.99493408203 1799.8575439453 301.15325927734 1778.8131103516 302.83224487305 4195.3388671875 333.23278808594 1790.2252197266 339.19976806641 4730.0102539062 END IONS BEGIN IONS SPECTRUMID=1129 NAME=11-dehydro-TXB2 (LMFA03030004) SMILES=C1[C@H](O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1=O FORMULA=C20H32O6 INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=367.2126 COLLISION_ENERGY=30 RTINSECONDS=9.53 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=104 50.917320251465 3023.7482910156 57.034156799316 6159.8203125 59.012619018555 6098.7451171875 59.013439178467 70282.359375 61.427879333496 3333.2844238281 64.813354492188 3637.0197753906 65.741874694824 3666.8684082031 65.849517822266 2874.6396484375 67.21460723877 3095.8491210938 69.034317016602 7315.4248046875 69.767631530762 2893.2241210938 70.065933227539 2939.2778320312 70.632667541504 3573.3630371094 71.013526916504 2876.5153808594 73.913200378418 4661.40625 74.215827941895 3634.1372070312 77.253387451172 3554.5185546875 80.806793212891 3088.4345703125 82.556953430176 3528.6772460938 83.049987792969 6876.4877929688 84.82063293457 3624.3562011719 84.997711181641 3660.6105957031 87.008567810059 4017.3918457031 97.065864562988 6448.7890625 98.56861114502 3489.177734375 99.081558227539 26928.27734375 99.297676086426 3594.4677734375 101.32298278809 3644.98046875 102.30135345459 3657.8920898438 103.33103942871 3182.173828125 103.66590118408 3120.7502441406 104.6036605835 3306.7507324219 109.06575775147 14379.885742188 113.09711456299 87535.53125 115.48876190185 4581.5654296875 119.08654785156 6722.4477539062 125.00177001953 3293.1340332031 125.09706115723 10573.564453125 126.83617401123 3240.7316894531 128.36869812012 3827.4799804688 131.40069580078 5750.7133789062 133.10218811035 6552.8461914062 135.11784362793 16819.37109375 137.09707641602 4911.9287109375 139.11274719238 10703.870117188 145.10217285156 8555.9130859375 150.84297180176 4925.9711914062 161.13343811035 191999.0625 163.07635498047 7055.4111328125 163.11262512207 27110.119140625 165.12828063965 5890.0610351562 167.10737609863 6537.4448242188 169.08682250977 37142.61328125 179.10760498047 4929.1547851562 180.11549377441 8352.3759765625 181.68142700195 3554.6103515625 187.11280822754 10308.75390625 189.12850952148 4670.595703125 189.16506958008 5960.4790039062 191.10762023926 70284.3125 191.14407348633 6220.05859375 193.08695983887 7903.6235351562 193.15956115723 8653.7119140625 195.10270690918 4611.7543945312 202.98738098144 9726.1181640625 203.02304077148 9576.966796875 205.12326049805 65325.4609375 207.10276794434 4992.697265625 207.13899230957 6089.4560546875 209.11808776856 15050.64453125 209.15466308594 15180.40234375 215.18026733398 6221.0590820312 217.00286865234 7340.4770507812 219.00497436523 4156.2016601562 220.22064208984 3957.7282714844 227.18070983887 4466.5678710938 234.50411987305 4603.3369140625 234.67129516602 3669.1083984375 240.67747497559 4036.2353515625 242.26243591309 3668.4108886719 243.21171569824 189936.640625 245.19078063965 26229.73046875 259.21481323242 3891.5869140625 261.22232055664 43301.3125 263.20230102539 7528.1533203125 269.19110107422 6545.9462890625 277.27182006836 4138.0952148438 279.19650268555 39389.1640625 287.20159912109 100931.5234375 289.18084716797 83762.3359375 296.62387084961 3864.7919921875 302.83587646484 10377.34765625 303.61721801758 3599.296875 305.21206665039 180159.765625 306.98141479492 8076.224609375 307.19155883789 8064.7114257812 313.18106079102 5720.8364257812 323.68923950195 4245.1323242188 326.98773193359 6424.8178710938 331.19125366211 33210.66015625 349.20196533203 46692.2109375 367.21255493164 33485.58984375 386.3913269043 3620.2534179688 394.12826538086 4399.43359375 END IONS BEGIN IONS SPECTRUMID=1130 NAME=11-dehydro-TXB3 (LMFA03030009) SMILES=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)C/C=C\CC)OC(=O)C[C@@H]1O)(=O)O FORMULA=C20H30O6 INCHI=InChI=1S/C20H30O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=365.1970 COLLISION_ENERGY=30 RTINSECONDS=8.22 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=128 51.399265289307 1017.2909545898 51.810455322266 1168.6229248047 54.09135055542 1003.6657104492 57.034172058105 2452.4699707031 57.138343811035 1060.4132080078 57.904090881348 1168.6362304688 59.012626647949 2838.3835449219 59.013446807861 35562.79296875 65.039405822754 1470.8572998047 67.054977416992 1044.3426513672 69.034324645996 3695.9094238281 71.013626098633 1765.7647705078 71.049926757812 1549.1827392578 71.066284179688 1096.2421875 71.850151062012 1173.0621337891 72.987533569336 1044.6546630859 78.958831787109 1400.7545166016 83.050086975098 2683.5390625 87.008613586426 1538.1552734375 91.20467376709 1069.3669433594 94.211364746094 1297.0848388672 96.789352416992 1150.2091064453 97.065887451172 4560.8203125 99.451484680176 1217.1081542969 99.477874755859 1253.0739746094 105.34419250488 1280.3741455078 107.08639526367 2580.8012695312 109.06575775147 7315.0498046875 111.08152008057 17385.197265625 115.42993164062 1149.998046875 118.96949005127 1625.2866210938 121.06578826904 2001.755859375 121.10217285156 5787.2055664062 123.08135986328 4852.958984375 123.60110473633 1261.8448486328 125.09716033935 7640.2421875 125.14352416992 1323.4906005859 130.88435363769 1086.3220214844 131.33558654785 1364.9088134766 133.06593322754 2111.7543945312 133.10231018066 6298.1938476562 135.08145141602 2494.0219726562 135.11796569824 8512.2080078125 137.09706115723 4931.771484375 141.01713562012 2022.0391845703 141.09197998047 1563.0092773438 145.10217285156 3359.8659667969 147.08148193359 2246.2907714844 147.1178894043 2698.1066894531 149.09713745117 2364.251953125 151.07620239258 2788.4645996094 151.1123046875 1534.4344482422 155.42247009277 1152.1918945312 159.11769104004 1326.9738769531 160.43873596191 1147.4089355469 161.09696960449 2262.7316894531 161.13352966309 61562.3203125 162.10478210449 1341.1662597656 163.11282348633 11704.216796875 163.14910888672 1343.2646484375 165.12814331055 1232.2072753906 166.73271179199 1074.0054931641 167.10775756836 2703.2297363281 169.08699035644 36986.30078125 171.1025390625 4666.298828125 171.11805725098 3019.275390625 177.12831115723 1854.8082275391 178.09989929199 2767.9011230469 179.10774230957 2639.3432617188 179.45524597168 1128.0919189453 184.74166870117 1121.7658691406 187.11256408691 5107.3715820312 187.14930725098 1683.6352539062 189.09190368652 2222.3049316406 189.12844848633 46940.9140625 191.10777282715 29902.072265625 193.08711242676 1299.9548339844 193.12358093262 1583.6827392578 195.10246276856 2120.5034179688 200.94511413574 7963.599609375 200.95465087891 10082.169921875 201.02549743652 50215.39453125 203.10762023926 2050.1762695312 205.1233215332 27783.697265625 205.15962219238 3924.2614746094 206.13102722168 2424.8659667969 207.10234069824 1750.6224365234 207.13893127441 7330.8720703125 207.91304016113 1277.7650146484 207.96737670898 1576.0235595703 209.11810302734 2995.6840820312 213.1649017334 2012.0384521484 215.1076965332 2499.9921875 217.00286865234 2276.6994628906 220.99606323242 1798.9154052734 221.00248718262 1185.3443603516 233.11820983887 9926.03125 234.12605285644 15322.088867188 236.10543823242 12632.030273438 241.19621276856 28381.263671875 243.17541503906 6091.25 249.11302185059 1307.9221191406 253.04733276367 1281.8603515625 259.20663452148 18204.78125 261.18579101562 3829.0385742188 263.04055786133 1756.6840820312 267.17544555664 1513.4936523438 277.09817504883 1224.0975341797 277.18072509766 5925.197265625 278.11627197266 1295.3525390625 281.05126953125 2631.1506347656 283.78866577148 1152.6004638672 285.18594360352 36121.4609375 287.16513061523 9167.4814453125 295.49453735352 1308.0753173828 303.19659423828 53581.21484375 305.05151367188 1987.1079101562 305.10104370117 2049.9443359375 305.17587280273 1822.7707519531 311.16525268555 4593.052734375 317.71682739258 1138.5451660156 323.06149291992 4832.6420898438 323.89276123047 1286.2554931641 329.17599487305 18553.48828125 341.90203857422 3147.4626464844 347.18630981445 20257.8984375 365.19702148438 12918.698242188 386.34915161133 1115.0994873047 END IONS BEGIN IONS SPECTRUMID=1131 NAME=(+/-)-11-HDoHE (LMFA04000028) SMILES=OC(=O)CC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CC FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30 RTINSECONDS=21.86 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=69 57.03417969 2675.655273 59.01346207 11755.62305 67.03543091 1561.610962 67.05497742 2116.755859 69.03433228 1563.065918 70.54717255 1124.315308 71.84841156 1033.610962 73.9069519 1413.908081 75.32311249 1267.77356 77.75043488 1175.952271 83.05024719 1276.40271 84.3571701 1332.706055 93.07076263 1617.421997 95.05018616 9251.878906 97.97249603 1249.430664 102.2924805 1486.754517 105.7155457 1131.535156 106.5210266 1325.94397 116.8975525 1406.651367 119.0865326 6302.763184 121.1022263 39031.33203 133.1023865 6127.390137 135.1179504 8956.885742 142.8479767 1375.811646 147.1177521 2974.685303 149.0970917 15105.60449 149.1334991 9444.709961 149.7304993 1341.112427 162.3008118 1364.452759 165.0919342 10479.17285 173.1333923 2570.986328 178.9780884 1460.266479 180.9895935 1414.441895 193.0869446 4110.414551 194.0948792 3510.090332 196.3019562 1157.878418 201.0254364 3917.762451 206.9877014 1373.397827 207.1389923 1540.608521 216.9894867 2337.81665 219.0075378 1538.50061 226.0845795 1805.234619 227.180481 3226.331543 238.9934998 1250.838135 254.9861755 1382.498657 256.9842529 3579.230957 259.0000305 1876.717285 262.9937134 4146.430176 263.0133972 1289.345215 274.9940186 1627.078369 278.9862671 1293.825806 281.2276917 7287.67627 282.9811707 5389.890137 283.0000916 8988.043945 283.0189514 1296.63855 287.5903625 1327.341064 294.9806824 2618.042725 294.9998474 1660.388794 299.2380981 1351.08728 302.9863586 11379.35938 303.0059814 8355.439453 322.9760742 6170.151367 322.9929504 10650.2627 323.0123901 4603.100098 325.2171021 1807.859619 342.9812317 6791.603027 343.000061 5248.765625 343.0180969 5981.014648 343.227417 2224.433838 END IONS BEGIN IONS SPECTRUMID=1132 NAME=(+/-)-11-HEPE (LMFA03070030) SMILES=OC(=O)CCC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CC FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,9-6-,10-7-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=30 RTINSECONDS=19.01 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=61 52.13489914 2387.584717 57.03422546 5294.196777 57.5927124 2710.570557 58.88716125 2720.704346 59.01265717 4971.546875 59.01345825 46078.85156 60.33901978 2594.742188 64.09984589 2476.422852 69.0344162 7674.661621 72.25257111 2579.853271 72.93348694 2940.580566 79.45610046 2453.242676 79.92758179 2333.528076 81.89363861 2860.401367 88.14089203 2613.833984 88.41989899 2237.494873 91.2442627 2699.730469 91.24583435 3005.677734 91.28171539 3171.553467 93.97533417 2267.450928 94.39446259 2419.349365 94.82815552 2552.085938 97.06561279 2970.556641 102.2948914 2992.539551 102.2967987 3310.330566 108.4301605 3115.880371 115.4360123 2641.913086 116.8597717 2776.520752 121.1022491 176681.6719 131.3922272 2922.778076 133.1024323 3718.050049 143.5772858 2933.752686 149.0971222 32532.64648 149.133667 5571.13916 151.1128082 22410.0332 159.0815125 3180.505615 163.1492615 3599.861816 165.128479 9519.353516 167.1077271 327285.625 168.111084 4091.977295 172.3383636 2511.352295 177.0921631 18090.51953 195.1026764 94549.64844 201.1649475 15123.48145 213.0145569 2777.084229 222.8392181 6101.634766 255.2120361 48574.72266 256.9840088 11959.4707 268.9849243 4639.800293 273.1860352 3444.215332 273.2224731 8326.598633 276.9907837 9578.350586 280.5109253 2757.265381 296.9799805 3839.540771 296.9971008 11230.49023 299.2018127 21850.12109 302.8384705 2817.581787 316.9844971 10394.32227 317.0031738 4888.700684 317.2122498 22934.76563 330.3308105 3021.901123 END IONS BEGIN IONS SPECTRUMID=1134 NAME=11beta-PGF2 (LMFA03010036) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=30 RTINSECONDS=8.32 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=107 50.091663360596 2654.2409667969 51.292053222656 2690.8159179688 52.703197479248 2516.6684570312 53.216220855713 2521.9626464844 56.190036773682 2697.0148925781 58.504558563232 2644.8901367188 59.012649536133 3000.203125 59.013450622559 19855.478515625 62.516624450684 2613.1552734375 63.027763366699 2600.5849609375 63.81266784668 2567.0795898438 69.034393310547 3403.6994628906 71.013549804688 15526.4375 81.707168579102 2720.7392578125 83.050025939941 9826.6435546875 85.065635681152 3442.3149414062 91.251510620117 4156.6567382812 94.767318725586 2669.4475097656 97.065757751465 3649.5791015625 99.081504821777 12251.174804688 104.07981872559 2925.6823730469 109.06574249268 3934.6650390625 111.08149719238 26101.201171875 113.00547790527 2687.43359375 113.09721374512 15200.374023438 115.89932250977 3037.8601074219 116.89706420898 3607.5148925781 119.08650207519 6099.759765625 120.85821533203 2747.08984375 121.06550598144 3614.7141113281 123.08145904541 8821.8837890625 125.09707641602 3717.4555664062 128.14610290527 2884.7258300781 129.05549621582 6073.2944335938 134.12214660644 2833.6215820312 135.26312255859 3077.8090820312 137.09707641602 10359.120117188 137.1474609375 3552.6682128906 138.05494689941 2932.1357421875 147.11764526367 6426.2495117188 149.09687805176 3196.6154785156 150.0686340332 3717.6926269531 162.05001831055 2670.8874511719 163.11267089844 7831.2329101562 165.12835693359 57084.6875 171.10256958008 55249.0390625 173.13340759277 54919.21875 176.98822021484 4596.3520507812 181.12330627441 29839.154296875 183.1025390625 5388.8930664062 185.15444946289 5320.9458007812 189.68249511719 2812.9855957031 191.10746765137 15401.985351562 191.14407348633 38379.0546875 191.18009948731 3892.1140136719 193.12324523926 86657.8359375 193.15962219238 31839.94921875 194.95552062988 5669.67578125 195.10252380371 7798.6206054688 197.24063110352 2739.6428222656 201.16506958008 6641.2978515625 205.15954589844 5220.2651367188 207.1389465332 5367.4594726562 207.96696472168 4044.2880859375 209.11822509766 99204.5078125 211.17036437988 8983.53125 217.1231842041 43258.9921875 217.19589233398 3276.0717773438 219.13896179199 6990.3745117188 219.17535400391 11407.16015625 221.11834716797 20329.73828125 229.1960144043 16171.907226562 235.13389587402 60992.2578125 235.20690917969 5824.5048828125 247.20672607422 103890.71875 248.99624633789 5158.9794921875 253.14465332031 17597.171875 255.2117767334 64029.15625 263.20162963867 33876.87109375 265.21737670898 10137.045898438 266.98577880859 3254.9892578125 268.90573120117 5910.0854492188 273.18606567383 22404.962890625 273.2223815918 82229.1953125 274.15960693359 3489.0749511719 279.19662475586 4289.0576171875 281.19134521484 3064.4243164062 281.21179199219 23667.732421875 289.21743774414 10657.688476562 291.19653320312 219404.921875 291.232421875 5334.9165039062 292.98583984375 5233.7978515625 293.10070800781 8099.1743164062 294.96310424805 3221.9487304688 299.20156860352 52200.1171875 302.83660888672 6012.2192382812 309.20706176758 378406.78125 310.21136474609 3335.591796875 310.91616821289 37983.69921875 313.77615356445 3304.1442871094 317.21203613281 70699 332.97979736328 3876.7424316406 333.25698852539 3131.4711914062 335.22259521484 56417.64453125 350.30581665039 3551.2028808594 353.23327636719 713362.875 354.23617553711 7213.373046875 END IONS BEGIN IONS SPECTRUMID=1135 NAME=alpha-12(13)-EpODE (LMFA02000040) SMILES=C(CCCCCCC/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8- ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=30 RTINSECONDS=21.4 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=88 56.57691574 821.5223389 57.0341568 1050.121826 59.0134201 5146.15332 59.39174652 868.2883301 60.016819 1000.327698 75.32417297 826.6118164 75.50984955 1070.168945 76.28019714 823.3061523 77.0109024 839.5808716 78.95869446 1181.646973 81.2077179 820.0755005 81.89579773 862.8585815 88.41873932 770.5319824 92.04925537 843.257019 96.9601059 8331.724609 102.2997437 1224.537842 103.1352844 1108.921143 104.319458 986.3307495 106.0408859 4330.10791 109.0657501 4816.318848 111.0814133 1696.034668 112.9855118 3257.730957 113.0970001 1309.858276 113.4195251 913.6393433 114.9362564 1744.507935 115.4901657 973.4176636 116.9343719 1130.850586 122.0358505 1218.230347 123.9020844 5928.854492 127.0761871 1470.811035 127.8107224 1001.083008 130.8796844 962.4572144 136.6015625 908.8873901 137.2060242 898.4672241 165.1281586 1576.528076 166.9057312 920.8670654 167.1075592 1965.330078 169.8817139 934.0303955 175.6362305 1049.273438 179.1440277 3114.685791 181.1232605 1284.116943 182.131073 2776.4646 183.1389008 83783.83594 184.1421204 1253.315063 192.1155701 2511.40918 193.1596527 9751.316406 194.9736023 27474.89648 195.1388397 24985.79883 196.1467133 3343.345459 197.118103 1230.389404 198.8622284 1725.081177 203.8687286 5917.28125 203.9394379 2918.198486 205.1232758 2921.726318 210.9098816 2661.82959 211.1338043 16435.01172 214.1212616 961.8751831 219.1024475 1042.536011 221.1544037 1856.793091 223.1338501 21942.85352 225.1494751 952.3900146 231.2117157 2384.629883 232.9841003 1468.150146 233.0028839 2235.072266 236.1051941 2461.08252 242.9861298 1452.453857 244.9840851 2481.868164 249.1858521 12216.68555 249.2222595 2248.301758 252.9891205 4772.912109 253.0093536 1387.047119 256.1309509 1299.933472 265.2173157 8782.518555 272.9793091 3792.086426 272.995636 6471.473145 273.015564 992.2910156 275.2014465 28826.86719 292.9833984 8123.135254 293.0038147 3239.800049 293.0218201 2711.08252 293.1792603 82840.01563 293.2122192 120568.1563 294.182373 1075.306152 294.2156677 1805.625244 296.9889832 921.3520508 302.8373718 1886.208618 307.5464172 987.8554688 312.6429749 927.4204712 END IONS BEGIN IONS SPECTRUMID=1136 NAME=12(13)-EpOME (LMFA02000038) SMILES=C(CCCCCCC/C=C\CC1OC1CCCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8- ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=30 RTINSECONDS=22.86 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=70 54.85468674 1429.956177 56.08008575 1481.55603 57.03407669 2327.509521 57.87864304 1433.314575 57.87960815 1290.027466 59.01344299 14186.97461 59.91507721 1341.199219 66.17998505 1370.059082 67.07380676 1365.138428 68.48007202 1187.591309 70.93159485 1312.996216 72.19674683 1342.595825 91.25092316 1715.509888 97.06587982 2035.381104 102.302063 2314.641846 104.4257813 1413.519531 105.0719681 1755.282959 112.9856567 1261.535156 113.0970993 15563.11328 124.1878204 1405.010132 129.0920868 3163.176025 144.661972 1439.508789 165.1283569 1731.834106 165.2832794 1279.47229 169.1232147 1638.991211 174.9414978 1820.801392 177.128418 6218.498047 178.5882721 1565.271851 179.1439819 8164.185547 181.1235199 3156.360107 183.138855 30232.05859 194.9211273 1920.113037 194.9389648 1524.133179 195.1389923 203240.2031 196.1426392 2378.171387 196.9186707 1431.302856 206.9876862 1403.00647 210.9988861 2082.897949 211.9825287 1477.748657 213.0556183 8158.978027 213.1495667 3910.3125 213.1860352 3648.837402 226.9938049 2751.937988 228.9891663 3971.308838 230.9862061 2846.413086 233.2274475 2984.928467 234.9821014 4925.888672 234.9988556 3576.491699 246.9992523 2038.934326 251.1912994 1462.367554 251.2376862 6703.881348 254.9875793 16420.55469 255.0046082 7495.57373 259.2067871 2580.838623 266.9862976 4601.203613 274.9941101 9515.677734 275.0114136 7401.646484 277.2172241 200291.0625 278.220459 5894.367676 283.0189514 1423.411133 293.2122498 3857.207275 294.9594727 1630.845581 294.980896 14113.56836 295.0002136 9719.761719 295.0192871 4108.063965 295.1373901 1578.454956 295.1747742 2996.259277 295.2277527 440656.8438 296.230957 9202.022461 302.8379211 2316.966553 END IONS BEGIN IONS SPECTRUMID=1137 NAME=12,13-DiHOME (LMFA02000230) SMILES=OC(=O)CCCCCCC/C=C\CC(O)C(O)CCCCC FORMULA=C18H34O4 INCHI=InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8- ADDUCT=[M-H]- PEPMASS=313.2384 COLLISION_ENERGY=30 RTINSECONDS=15.2 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=64 51.49457932 2989.45459 53.2303772 3296.162109 53.28385544 3095.397705 58.00559998 9223.541016 58.82598877 3079.109375 59.01343536 3782.818115 59.31529617 3423.772217 62.97202301 2966.751709 72.20446777 2826.822754 73.79221344 2843.092041 73.91488647 4298.35498 77.03852844 2824.875244 77.08734131 2756.211426 77.13140869 2976.160889 80.96201324 3753.401855 81.90029144 4104.953613 85.78504181 2987.311035 85.93688202 3148.492188 89.0308609 3693.459473 91.25335693 3697.302734 91.67227173 3172.127197 92.66251373 3097.986328 94.42763519 2950.918213 96.19213867 3293.050049 99.08157349 63174.40234 101.0971603 5811.49707 102.3047943 4237.672363 113.0969467 3149.522949 114.1679535 3532.89209 115.4927597 3174.3396 124.9887695 2803.14624 127.0764389 18454.04883 129.0921173 385132.7188 130.0952148 3621.870117 166.0813141 3119.501221 171.3313293 3990.361572 172.2520294 3438.859619 183.1389618 764276.4375 184.1424103 4308.255859 188.9970703 4439.869629 195.1390533 74843.38281 197.62677 3308.844238 210.0533905 3468.835449 212.8815308 11964.19629 213.1497345 4811 214.8791962 3050.706787 226.1713257 3005.254639 244.9846954 7992.022461 252.9902039 5400.773926 272.9792786 13829.25488 272.9960327 10356.81445 277.2172546 64486.86719 292.9850769 9266.568359 293.002655 6220.427246 294.2766113 4569.231445 294.5962524 3105.853027 295.2278748 301075.8438 302.8311768 6844.989746 311.2232056 14213.95605 312.9914856 8503.999023 313.0091248 5892.409668 313.2385864 1318250 314.2420959 17325.20117 322.1516418 3642.15332 END IONS BEGIN IONS SPECTRUMID=1138 NAME=(+/-)-12-HEPE (LMFA03070031) SMILES=C(CCC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=30 RTINSECONDS=19.44 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=78 50.4978714 2930.785156 57.03421783 6717.026855 58.21556091 2813.01123 59.0126915 4911.330566 59.01345444 68814.17188 60.02997589 2400.314209 63.380867 2559.378174 65.34313965 2847.08252 66.22823334 2584.847168 67.92311859 2512.266602 69.03431702 15247.625 70.39096069 2508.648682 71.01358032 3594.322021 73.30342102 2767.766602 79.13805389 2670.013428 79.54898834 2723.122559 80.03435516 2548.3125 81.07082367 3063.906738 81.7124939 2709.185547 83.0500946 4202.212402 83.29999542 2492.366699 85.43171692 2441.044922 85.53590393 3144.602783 91.2461853 3163.221436 91.38020325 2391.928223 102.296402 2943.800537 102.2990265 3355.240479 107.0866318 18867.46875 109.0657501 3678.487061 113.4479828 2856.823975 113.6817627 2770.013428 117.0711594 2733.879883 117.8920212 2700.338379 118.9138489 2789.548828 119.0864868 7804.297852 121.1022415 8794.678711 124.6720123 2697.848633 133.1022491 7465.927246 135.1179504 40014.45703 137.0971222 9202.400391 138.2904816 2680.291748 141.0169373 4590.474609 145.1027374 2999.343262 147.1178894 6011.922852 149.1336212 8020.53125 151.1128693 5719.724609 153.0918274 4744.214355 153.128479 4107.714844 161.0971375 7478.837891 163.0764008 4986.352539 163.1128845 28878.16797 165.0924072 3440.64917 179.1077271 115864.6094 180.115509 2948.469482 181.1233673 5112.57959 189.0920258 3837.804932 195.4573059 2611.460693 199.8773804 3355.213867 201.1648712 20847.50391 207.1026154 13496.55762 208.1104584 19056.51563 222.8391418 3969.308594 223.1342468 3569.276367 227.1805878 4818.927734 234.9759369 4601.180664 240.0999603 3933.911133 244.1182861 2736.844482 252.9452362 2704.897705 255.2119141 51640.73828 256.984375 10830.51953 273.2226868 11598.02344 276.990509 10231.54395 293.5552063 3046.130615 296.9964905 11051.51563 299.2015381 24784.23828 316.9838867 12227.18359 317.0029602 4445.890137 317.2121277 36076.23438 END IONS BEGIN IONS SPECTRUMID=1139 NAME=12-HETE (LMFA03060088) SMILES=C(/CCCC(=O)O)=C/C/C=C\C=C\C(O)C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=30 RTINSECONDS=21.8 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=69 54.173389434815 2031.2086181641 55.886199951172 2125.8452148438 58.584007263184 1879.5222167969 59.012649536133 3624.0336914062 59.013454437256 40714.38671875 61.50566482544 2103.4096679688 67.038871765137 2103.5161132812 69.034370422363 4345.4487304688 71.837699890137 2073.7507324219 81.827079772949 2278.89453125 84.073623657227 1811.138671875 86.172668457031 2478.2575683594 87.862258911133 2446.4514160156 92.693130493164 1942.9483642578 93.071014404297 2156.6025390625 102.29811096191 2715.5864257812 102.47317504883 2005.3298339844 104.26031494141 2106.7834472656 107.08666229248 10976.637695312 112.98553466797 3403.2199707031 115.48429870606 2111.1853027344 115.54164123535 1950.6651611328 121.10215759277 3794.2670898438 124.21305084228 2204.6369628906 127.39566040039 2026.1469726562 133.10238647461 2547.8513183594 135.11795043945 31779.185546875 138.75994873047 2175.109375 139.11274719238 10579.655273438 141.36782836914 2061.4765625 141.87702941894 1827.3724365234 145.10241699219 3025.9458007812 150.06730651856 3910.8410644531 150.83747863769 2130.9802246094 153.09196472168 4247.2719726562 153.12838745117 12392.247070312 161.09710693359 3372.6025390625 163.11291503906 19429.134765625 166.29873657227 2339.0686035156 177.09222412109 4792.3876953125 179.10774230957 112037.3046875 180.11558532715 3096.7490234375 181.12356567383 5245.8999023438 196.97206115723 2604.80859375 203.18048095703 19427.77734375 204.98933410644 2278.2033691406 207.10276794434 11944.0859375 208.11047363281 11958.643554688 214.0202331543 2118.2473144531 214.99395751953 4004.6171875 215.18124389648 2611.5185546875 229.19596862793 8949.0517578125 234.81095886231 2148.5559082031 236.97138977051 2414.2878417969 240.10046386719 3671.4946289062 254.98664855957 2974.5373535156 257.22763061523 70158.09375 275.23818969727 10886.966796875 278.98638916016 11542.56640625 283.20623779297 2819.1533203125 289.02590942383 2005.4633789062 291.05090332031 2698.5612792969 298.97677612305 2596.0068359375 298.99353027344 8229.0439453125 301.21746826172 53451.33203125 313.41088867188 2277.5632324219 318.98202514648 5986.9208984375 318.99938964844 3204.7341308594 319.22793579102 59658.6796875 END IONS BEGIN IONS SPECTRUMID=1140 NAME=12S-HETrE (LMFA03050036) SMILES=C(CCCCCC/C=C\C=C\[C@@H](O)C/C=C\CCCCC)(=O)O FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h8,10-11,13-14,17,19,21H,2-7,9,12,15-16,18H2,1H3,(H,22,23)/b11-8-,13-10-,17-14+/t19-/m0/s1 ADDUCT=[M-H]- PEPMASS=321.2435 COLLISION_ENERGY=30 RTINSECONDS=22.6 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=58 50.45404434 3642.682617 51.2660141 4257.624512 51.50094604 4428.710449 53.177948 4382.09668 54.94986343 4528.442871 56.22198105 3719.302246 56.38165283 3921.015137 57.03411484 4367.20752 59.01342392 11747.00781 59.65892029 4142.742676 59.75575638 4113.958008 64.14958954 4948.064453 68.77261353 4381.118652 70.32028198 3647.134766 72.55535126 3925.09668 77.61248779 3736.203369 82.36652374 4318.640137 115.4863815 5298.261719 115.824791 4354.445801 132.2160492 4805.412598 134.8213348 4308.436035 153.1284332 8144.177734 155.1438751 6814.276855 164.3386841 4020.493652 165.1284637 19237.3457 167.1077118 6888.345215 167.6060638 4142.474609 174.930542 4797.461914 181.1233521 438708.125 181.5087738 4303.866211 182.1311035 32548.11719 191.1078033 26095.94336 191.1439056 6875.814941 195.1387177 5131.42334 205.1962128 7029.862793 209.1182861 225950.4531 210.1261902 8198.820313 221.5380402 4228.402832 222.9339752 5898.666992 240.9894409 4355.061035 242.1165466 24311.97656 244.694809 4357.371094 258.2052002 4507.921387 259.2432251 26393.25195 260.9956055 11020.16895 272.1756287 3756.365723 272.9957581 6192.288086 277.2530823 5639.102539 280.9837646 6520.239258 281.0032043 6494.962891 293.2489014 12952.31836 300.9906616 10621.12793 301.0105591 4409.887207 303.2329102 267849.4063 320.9778137 11748.6582 320.9960632 6370.240234 321.2434387 875246.3125 322.2469177 11764.3418 END IONS BEGIN IONS SPECTRUMID=1142 NAME=9(Z),13(E)-12-HODE (LMFA02000446) SMILES=C(CCCCCCC/C=C\CC(O)/C=C/CCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,11-12,14,17,19H,2-8,10,13,15-16H2,1H3,(H,20,21)/b12-9-,14-11+ ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=30 RTINSECONDS=19.88 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=48 52.35247803 4538.609375 53.2159996 3840.365234 53.27337646 3979.289551 57.0473938 3642.727295 62.16440582 4034.322998 69.60921478 3880.507813 71.31202698 3761.485107 71.58341217 3970.196533 71.87973022 3908.995605 72.35544586 3684.280762 75.91764832 3680.260986 80.61778259 4369.605469 88.05633545 3836.671143 91.24923706 4162.061523 102.3009796 5814.088867 110.5444489 3707.908936 111.081459 49400.91797 115.4871902 4999.976563 117.9064407 4306.981445 128.8484192 3779.642334 131.3999786 4406.166016 140.3788147 4725.680664 140.7254181 4489.003906 165.128418 9543.119141 169.9376373 4124.928223 182.1313019 13273.25 183.1389313 2138599 184.1421967 28916.28516 208.0204163 4873.760742 211.1340027 21366.16602 216.529953 5026.391602 216.53479 4909.316895 223.1274567 4187.746094 230.9862976 4819.562012 234.9988403 7219.381836 251.2015228 6974.740723 254.9869995 5936.541016 255.0052643 7560.496094 275.0117188 6200.846191 277.2172241 220079.3906 278.2210388 6290.511719 294.9806824 4619.098633 295.0003052 6856.195313 295.2278442 1402507.625 296.2312317 30822.62305 299.1700439 4452.354492 302.8329163 18314.45898 307.9008484 4805.850586 END IONS BEGIN IONS SPECTRUMID=1143 NAME=12-oxo-ETE (LMFA03060019) SMILES=C(/C/C=C\CCCC(=O)O)=C/C=C/C(=O)C/C=C\CCCCC FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=30 RTINSECONDS=22.25 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=98 52.57501221 1563.606812 55.86878967 1697.798462 56.42460632 1460.699097 57.03417969 14391.33984 59.01266098 3535.499268 59.01343918 42914.85156 59.97964859 1725.432617 68.51390839 1508.654663 69.03432465 2203.567383 73.19511414 1879.508057 75.37064362 1421.918091 81.02490234 1434.855103 83.05007172 4797.793457 85.56106567 1423.108154 91.48266602 1628.834717 93.03458405 4654.259277 93.05950165 1511.112793 94.69165802 1626.939453 95.05018616 1597.590942 98.93771362 1522.275757 102.2852936 2125.364258 104.019577 1474.013794 107.0501709 1788.734985 107.0866241 23811.02539 110.9225159 1442.853516 112.8851089 1615.472534 112.9857101 2009.58728 115.4709015 1806.565308 119.0864639 1967.803711 119.6054001 1574.900879 119.6366119 1520.699341 123.0815201 1780.908569 129.4454041 1419.06604 130.3654938 1468.209595 131.3106079 1605.291382 133.0657654 2706.019043 133.1021271 4418.828125 135.0817108 1702.093872 135.1179962 15023.73926 137.097168 12296.39355 141.0167084 1697.495972 149.2586517 1537.398438 150.8193359 2122.632813 151.1128845 2973.466553 153.1284637 224366.8906 157.2079773 1778.594238 161.0971527 22875.52344 163.0764618 22817.14258 165.1285095 2452.458252 167.144043 2231.987793 174.9117279 1688.235229 175.319809 1484.305786 177.0919495 1943.145752 177.1285095 4392.339355 177.6445007 1576.828247 179.1077576 23898.72852 179.144104 88014.46875 190.9859924 1911.86731 191.1438599 3225.852051 192.9919891 2163.449707 193.0085907 2138.36377 193.1596832 2656.619873 199.3832703 1547.775146 201.1646271 1776.80127 203.1438599 2012.127441 205.1597137 8481.076172 206.5878143 1781.982666 207.9526367 2066.19751 216.5874634 1587.158569 217.1601715 1917.7771 218.167923 2440.431641 219.1754456 17473.98828 222.8390961 9854.981445 228.989563 3010.504883 231.1754303 3112.385254 232.984436 2091.711914 234.9761047 5122.868652 245.1912537 3676.633057 248.9956207 4424.631348 255.2119446 5687.776367 256.9842834 12124.24609 257.0037231 4120.403809 266.9862061 3199.025879 268.9845276 3854.314941 273.2225647 155116.9531 274.2264709 1574.077393 276.9902039 15007.04492 277.009491 1979.378296 296.9794312 2070.071289 296.9967041 12851.22168 297.0151367 1681.766357 299.2019653 5582.544434 302.8302917 2173.644287 316.9839783 13973.59863 317.0026855 4894.087402 317.0238953 1801.327515 317.2123108 38037.80469 318.4733887 1941.031006 END IONS BEGIN IONS SPECTRUMID=1144 NAME=12-oxo-LTB4 (LMFA03020024) SMILES=C(C(=O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCC FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=30 RTINSECONDS=15.69 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=77 50.556800842285 1493.4154052734 51.705997467041 1458.0792236328 54.043365478516 1559.6127929688 55.680534362793 1420.4193115234 57.034156799316 5576.1674804688 57.202388763428 1587.5904541016 57.377151489258 1259.5911865234 57.378044128418 1573.9191894531 59.01343536377 58165.28125 61.184448242188 1455.8520507812 62.373710632324 1326.1903076172 65.039390563965 35381.01953125 67.20426940918 1790.9046630859 68.220352172852 1674.7788085938 68.570785522461 1435.6286621094 69.034301757812 18305.548828125 71.013610839844 10411.923828125 72.273040771484 1412.6427001953 75.345397949219 1735.4122314453 81.901397705078 2016.2845458984 83.05004119873 7930.8471679688 91.25390625 1813.6219482422 91.255332946777 1760.7840576172 92.071929931641 1736.8343505859 92.843200683594 1816.4641113281 93.784927368164 1479.4500732422 95.05012512207 1814.8897705078 96.519035339355 1510.7130126953 102.30193328857 1662.2937011719 107.05016326904 6414.2001953125 109.06582641602 59564.09375 111.0450592041 5655.6430664062 111.08141326904 3103.7060546875 112.98539733887 1547.2606201172 113.02439880371 40445.80859375 122.93920135498 1651.9915771484 125.303565979 1835.8028564453 129.05569458008 120645.4296875 131.08657836914 1630.5101318359 133.10208129883 7227.9760742188 135.08149719238 19715.603515625 141.05564880371 5394.892578125 153.05563354492 16890.2421875 153.12841796875 36671.2578125 155.07131958008 64933.98046875 161.06059265137 4846.8676757812 177.09217834473 9744.986328125 179.07133483887 180475.4375 179.14408874512 79365.1796875 191.14410400391 18580.5625 193.15936279297 1674.2222900391 203.14404296875 33499.609375 206.93336486816 1529.2121582031 219.17543029785 51639.57421875 229.00860595703 3408.6926269531 243.17517089844 7712.3735351562 244.33244323731 1470.5925292969 244.98420715332 3159.8930664062 248.99574279785 1630.8155517578 256.54223632812 1628.9924316406 259.11544799805 1744.2802734375 261.18603515625 2564.7998046875 264.99029541016 2080.6560058594 266.98602294922 4374.1948242188 271.20678710938 42645.7265625 272.97930908203 2086.6430664062 272.99603271484 2904.416015625 289.21691894531 3602.9086914062 292.80224609375 1640.7579345703 292.98489379883 5825.771484375 293.00466918945 1760.9112548828 312.99118041992 4458.7319335938 313.01010131836 1990.5405273438 315.1960144043 12379.171875 332.97836303711 7014.7114257812 332.99749755859 8317.7744140625 333.20739746094 11643.469726562 END IONS BEGIN IONS SPECTRUMID=1145 NAME=13(14)-EpDPE (LMFA04000036) SMILES=C(CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30 RTINSECONDS=23.28 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=90 51.3204689 2498.311768 52.2411232 2976.554199 55.85730362 2555.476807 57.03414154 8600.363281 58.02725983 2367.484619 59.01268005 4257.572754 59.01343536 51142.82031 64.79735565 2618.288818 65.12863922 2282.110596 67.03146362 2914.56958 69.0342865 10169.30371 71.01363373 4168.664551 71.18398285 2904.536621 81.88782501 2568.029053 83.05000305 4480.26123 92.8547821 2460.016357 95.05020142 3805.852051 102.2859955 2488.270264 102.6459732 2822.942383 105.0709152 4273.740723 107.0865173 21280.64063 108.0578537 2985.593262 111.505394 2917.336426 115.3564072 2817.652588 115.4739151 3256.635254 115.6831589 2928.759277 119.086441 10326.46094 121.0657425 11460.19727 121.0948257 2792.457764 121.1021957 50737.5625 133.1023254 14709.87305 133.9188538 2860.673584 135.0815582 2735.523438 135.1177979 10468.45313 137.0969849 8089.176758 139.0904694 2768.635498 145.1022797 3957.177979 147.1178741 6403.328125 149.0968933 3851.879639 149.1334991 16308.81836 151.1127167 16110.84961 151.2733917 2618.923096 153.1282501 3579.687744 154.0369415 2728.344238 155.1757355 2649.386719 159.1179047 4379.606445 161.1334381 27185.04297 161.8098297 2916.92749 165.0918732 3158.411865 165.1283264 5109.260742 165.4769592 3123.094238 170.8140411 2943.464111 171.1181488 2975.753662 173.133606 6011.588379 174.9217987 2715.295898 175.1126556 15388.75586 177.0919037 4787.80957 177.1284332 6285.84375 177.2477417 2791.60498 187.1491089 2841.895264 189.1283417 14064.11035 191.1075592 7821.749512 191.1442413 4509.176758 193.1232147 50851.36719 193.9100037 2782.883057 194.7969971 2727.701172 205.1233215 11292.4707 207.1389008 7332.948242 221.118042 7917.997559 227.1803436 9727.19043 234.126236 8487.777344 234.3560333 3043.642334 243.5715637 2952.73877 271.7515259 2782.651855 281.2273254 27941.7168 282.9812622 6138.137695 282.9994202 6400.932617 299.237915 11146.54785 302.9858398 9915.975586 303.0059814 6688.029785 311.400116 3018.201416 319.0112 2858.497803 322.9927979 7550.029785 323.0120239 5526.531738 325.2167053 6742.512207 342.9805908 8955.549805 343.0000916 5121.038086 343.2276001 21880.56055 359.2210693 2813.793701 363.5553589 2848.674316 END IONS BEGIN IONS SPECTRUMID=1146 NAME=13,14-DiHDPE (LMFA04000041) SMILES=C(CC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=30 RTINSECONDS=17.43 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=76 54.01405334 2194.601807 55.77933884 1994.773071 57.03416443 5151.372559 58.0056076 14471.61328 59.01344299 62849.76953 62.25748825 2016.948486 71.01365662 3446.314209 71.04985046 2791.231934 73.02925873 80581.85156 73.57223511 2304.395996 74.04473877 2408.548584 80.18264771 2361.321533 80.9207077 2167.776611 81.88332367 3765.074707 83.0500412 5264.449219 85.02926636 4517.149414 88.50217438 2390.199219 90.7594986 2297.674805 91.23435974 3195.406006 96.77877808 2693.83374 100.1098862 2244.890137 102.2835388 2724.851318 107.0865326 3914.252686 107.7593765 2615.304199 115.4684601 2988.560303 121.0658112 4942.543457 121.1021347 9457.608398 125.0606079 6484.686523 126.1405792 2301.781738 131.086792 2702.370361 133.1021729 3038.966309 135.0814209 3857.482666 139.1127472 3089.354736 139.5492706 2372.431396 140.3851624 2264.44458 149.0970459 14653.28711 149.1334686 40663.36328 151.1128082 3334.116943 154.3236389 2140.509521 161.1336365 6763.453125 161.5457306 2869.397217 165.0919037 3019.541748 167.1076813 28932.47266 171.1180573 2726.214844 175.1127777 17847.47852 177.0919342 3023.07959 179.1441803 4392.941895 189.1285248 19907.65234 191.1077271 8099.477051 193.1233521 417983.1563 194.1264954 2904.94751 195.1390533 5372.121094 202.9875793 7556.425293 203.0230408 5120.105469 205.1233521 8727.978516 207.1388245 15408.36328 217.0029144 14902.94727 223.1340637 24416.02148 223.5639801 2546.055908 233.1181183 3913.912842 234.1260986 8616.269531 251.128952 8797.173828 279.4117737 2340.30835 280.984436 6126.645508 281.2273254 6812.846191 293.0024719 2860.923584 299.2379456 4249.007813 300.990448 11656.0459 301.1697693 2864.005615 320.9970398 7266.706055 340.9840088 3954.383789 341.002655 10438.58984 343.2277527 8088.13916 360.9914246 5534.714355 361.0095825 6950.299316 361.2387695 27355.60156 END IONS BEGIN IONS SPECTRUMID=1147 NAME=13,14-dihydro-PGE1 (LMFA03010144) SMILES=[C@H]1(CC[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H36O5 INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h15-17,19,21,23H,2-14H2,1H3,(H,24,25)/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=355.2490 COLLISION_ENERGY=40 RTINSECONDS=10.36 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=65 50.734600067139 1427.4893798828 63.269035339355 1500.7720947266 64.967559814453 1526.6444091797 67.298812866211 1715.7467041016 68.989631652832 1424.6628417969 71.049980163574 2050.6101074219 73.898773193359 1573.9530029297 74.653785705566 1502.8940429688 75.070304870605 1625.2697753906 75.338516235352 1467.6857910156 76.305976867676 1443.7888183594 80.026405334473 1405.7175292969 83.050071716309 6229.2124023438 84.608909606934 1489.9705810547 95.050262451172 1735.4549560547 99.081611633301 1890.7126464844 101.88790893555 1588.2152099609 102.28238677978 1579.4682617188 109.06593322754 5671.4477539062 111.08167266846 2498.3022460938 113.09729003906 10941.127929688 115.33116912842 1522.4271240234 115.46728515625 2336.7182617188 115.9797668457 1551.4732666016 125.06083679199 1910.802734375 125.09699249268 1486.5181884766 127.11293792725 7761.0625 129.21252441406 1550.9180908203 136.05291748047 1941.0479736328 163.11297607422 16415.83203125 164.12084960938 2282.7646484375 165.12844848633 22911.861328125 178.44125366211 1543.2025146484 185.06825256348 1533.7692871094 191.14413452148 2486.3698730469 193.15983581543 42605.125 195.30236816406 1563.5534667969 207.93350219727 1512.2878417969 209.11834716797 15603.952148438 209.15510559082 2726.0026855469 210.9991607666 1950.9381103516 215.658203125 1861.412109375 217.52085876465 2601.3266601562 217.81094360352 1847.9816894531 221.11853027344 10450.41796875 221.15486145019 13280.474609375 223.13366699219 2085.8984375 226.62879943848 1594.2756347656 237.14979553223 79511.671875 238.15354919434 1996.8740234375 244.28991699219 1790.7161865234 272.30786132812 1679.7048339844 275.23812866211 6553.2700195312 279.94473266602 1612.6560058594 290.11254882812 2036.5476074219 291.23327636719 2355.3640136719 301.21759033203 2504.1728515625 302.83068847656 2114.4262695312 302.83938598633 3418.3864746094 317.21237182617 4134.3071289062 319.22802734375 49471.60546875 335.22317504883 14027.26953125 337.23880004883 528917.125 338.24227905273 14871.232421875 377.50204467773 1468.7370605469 END IONS BEGIN IONS SPECTRUMID=1148 NAME=13,14-dihydro-15-keto-PGE2-d4 (LMFA03010249) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H28D4O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=355.2429 COLLISION_ENERGY=30 RTINSECONDS=10.81 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=57 59.013423919678 4673.8159179688 59.434535980225 2075.3239746094 63.487926483154 2081.7292480469 73.028396606445 2363.9411621094 91.20938873291 3224.060546875 101.97607421875 2077.4096679688 109.06566619873 3107.3884277344 110.07206726074 14078.362304688 110.51072692871 2085.4260253906 111.07830810547 16177.697265625 112.07321929932 2211.2468261719 113.0970993042 58874.5234375 115.44975280762 2467.0327148438 116.91082763672 2117.8928222656 119.86029052734 2149.3005371094 120.30644989014 1960.8872070312 122.27505493164 2365.4145507812 123.07834625244 5097.775390625 138.10308837891 2412.7614746094 163.11254882812 3412.2265625 167.13781738281 19843.2265625 169.28926086426 2107.2338867188 178.13157653809 3268.1584472656 179.13780212402 123373.5546875 185.72254943848 1991.7939453125 187.12771606445 5952.0556640625 189.14329528809 6325.2944335938 194.83570861816 2159.2487792969 195.16899108887 7564.470703125 195.85723876953 2252.2783203125 199.1276550293 7778.8081054688 201.14366149902 3242.3552246094 204.11538696289 15934.44921875 205.76692199707 2412.2624511719 206.13104248047 37436.0234375 206.85600280762 2699.0002441406 211.1276550293 68162.875 213.14311218262 11375.87109375 221.14849853516 11554.265625 223.12789916992 13259.978515625 225.14340209961 8632.32421875 230.36088562012 2385.6628417969 231.00509643555 4288.7890625 239.15898132324 125671.0859375 275.23156738281 18287.212890625 293.24249267578 7852.5400390625 295.22152709961 4101.0336914062 301.21102905273 6266.5844726562 302.82955932617 3556.5258789062 314.98910522461 2642.3212890625 319.22143554688 109981.859375 320.22592163086 2788.1628417969 335.28497314453 2957.7060546875 337.23217773438 434762.28125 338.23638916016 7338.8857421875 343.04415893555 2267.2175292969 355.19473266602 3764.4309082031 END IONS BEGIN IONS SPECTRUMID=1149 NAME=13,14-dihydro-15-keto-PGD2 (LMFA03010022) SMILES=[C@H]1(CCC(=O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=30 RTINSECONDS=11.73 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=82 50.330169677734 2193.5244140625 55.221332550049 2344.2744140625 55.538589477539 2394.744140625 55.869846343994 2392.3347167969 57.034118652344 3394.5427246094 59.013412475586 7117.0141601562 59.017475128174 2516.205078125 59.445934295654 2573.3640136719 61.804725646973 2319.1613769531 62.210258483887 2116.1823730469 67.042190551758 2912.7280273438 70.856246948242 2254.427734375 72.393341064453 2589.7377929688 72.766845703125 2614.521484375 74.056091308594 2173.5073242188 81.897773742676 3331.9516601562 82.418960571289 2449.48828125 87.875244140625 2649.6584472656 91.251770019531 3130.8352050781 94.649055480957 2523.017578125 94.934913635254 2651.6083984375 95.050086975098 52339.03515625 104.8349685669 2426.1848144531 105.33115386963 2909.7915039062 109.06595611572 2719.3869628906 109.09929656982 2311.2358398438 111.04512023926 2750.87109375 113.09711456299 49359.93359375 115.48793029785 3223.0927734375 116.59604644775 2327.3271484375 119.17044830322 2823.3247070312 121.06569671631 14828.618164062 131.39987182617 3192.359375 147.5712890625 2612.443359375 163.11268615723 63437.765625 166.35221862793 2705.6135253906 175.11267089844 301354.71875 176.11618041992 4456.9096679688 187.01000976562 6325.2553710938 189.09191894531 25459.9921875 192.95848083496 8327.1533203125 193.12382507324 3290.9143066406 198.99905395508 4065.6779785156 206.98748779297 2988.4289550781 207.10247802734 278890.375 208.10575866699 3000.3083496094 214.99401855469 2819.5256347656 216.98931884766 7223.9990234375 219.10244750977 19429.365234375 225.11349487305 3259.2192382812 225.14965820312 6638.1840820312 226.99380493164 11335.393554688 235.1339263916 21224.193359375 244.33708190918 2413.3837890625 244.98416137695 10885.79296875 246.99990844727 5874.0639648438 250.99378967285 7343.5073242188 262.99340820312 3464.7905273438 264.99026489258 3883.6079101562 266.98681640625 7986.4428710938 270.98342895508 2614.4052734375 271.0007019043 3304.1325683594 271.20703125 4720.2626953125 282.9811706543 9157.2470703125 290.98818969727 9308.97265625 291.00775146484 3677.6899414062 291.19659423828 5299.0341796875 302.83386230469 5898.1010742188 302.98742675781 3883.9741210938 310.97573852539 15430.84375 310.99462890625 9998.6044921875 311.01351928711 3899.896484375 315.19622802734 49380.0625 317.04739379883 2403.6252441406 330.98257446289 7308.1181640625 331.00115966797 8608.8720703125 333.20700073242 63891.46484375 334.833984375 2484.6630859375 350.98907470703 7003.5341796875 351.00756835938 6928.568359375 351.02651977539 2988.7644042969 351.08660888672 3447.8259277344 END IONS BEGIN IONS SPECTRUMID=1150 NAME=13,14-dihydro-15-keto-PGE2 (LMFA03010031) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=30 RTINSECONDS=10.84 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=70 54.149719238281 2369.5759277344 57.034244537354 2696.4143066406 59.013385772705 3372.5944824219 60.425800323486 3091.7360839844 65.956695556641 2564.9094238281 66.982696533203 2087.5690917969 67.71004486084 2852.9011230469 71.90739440918 2034.9354248047 82.259002685547 2225.4025878906 83.050132751465 3207.5961914062 95.030654907227 1958.5223388672 100.12933349609 2742.22265625 100.19578552246 1920.8603515625 101.66410064697 2321.2958984375 102.29216003418 3304.6821289062 102.29390716553 2808.9245605469 103.72843933106 2318.3005371094 105.67289733887 2100.9873046875 108.15225219727 2487.1735839844 109.06588745117 31470.072265625 111.08158874512 3867.3073730469 111.69369506836 2109.9243164062 113.09719848633 53229.8203125 117.54460144043 2203.2387695312 121.06609344482 4359.1997070312 122.89213562012 2559.8891601562 123.19134521484 2187.5847167969 124.51406097412 2242.7841796875 125.09731292725 2414.7819824219 125.40341949463 2283.9055175781 128.77165222168 1905.5551757812 129.5164642334 2274.9851074219 135.08122253418 3383.0961914062 137.09703063965 6398.1650390625 138.73664855957 2349.60546875 143.01722717285 2038.0021972656 145.46054077148 2424.8103027344 150.3332824707 2181.7976074219 150.82794189453 2531.8308105469 163.11283874512 27988.361328125 169.36384582519 2096.7194824219 169.42738342285 2315.3762207031 175.11285400391 116610.2109375 183.10260009766 8992.68359375 185.11827087402 5903.2548828125 187.0096282959 2683.2487792969 191.14408874512 12383.670898438 192.95877075195 9323.458984375 195.10276794434 6633.78125 201.02565002441 2915.6889648438 204.11549377441 15496.548828125 206.13127136231 32291.36328125 207.10276794434 54222.26953125 208.92129516602 2981.0361328125 209.11827087402 9916.34375 212.84895324707 2053.505859375 217.12347412109 7132.2836914062 219.10279846191 12780.452148438 221.11836242676 8309.611328125 235.13409423828 110860.8984375 235.17028808594 6602.8286132812 271.20712280273 18762.810546875 289.21765136719 9081.4921875 291.1965637207 3503.3039550781 297.18618774414 4250.7392578125 302.83236694336 4131.9389648438 315.19659423828 94938.296875 333.20736694336 337638.40625 334.21078491211 8631.064453125 351.08795166016 5602.7231445312 END IONS BEGIN IONS SPECTRUMID=1155 NAME=13,14-dihydro-15-keto-tetranor Prostaglandin E2 (LMFA03010246) SMILES=[C@H]1(CCC(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCC(=O)O FORMULA=C16H26O5 INCHI=InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-14,18H,2-10H2,1H3,(H,20,21)/t12-,13-,14-/m1/s1 ADDUCT=[M-H]- PEPMASS=297.1707 COLLISION_ENERGY=30 RTINSECONDS=7.73 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=59 50.40357208252 778.18591308594 54.297805786133 826.33416748047 57.034099578857 2757.9479980469 58.219749450684 821.50439453125 59.013397216797 10084.913085938 61.300247192383 849.23889160156 63.561008453369 859.40032958984 64.552032470703 880.86968994141 64.716278076172 1026.5627441406 68.748901367188 856.19616699219 69.945182800293 944.60003662109 71.013488769531 1932.1743164062 71.639541625977 886.18939208984 76.559356689453 963.40972900391 78.958786010742 3521.0302734375 81.034385681152 4211.6357421875 81.321464538574 838.09619140625 93.034568786621 975.91729736328 95.524337768555 1108.8151855469 99.655853271484 961.70245361328 107.05015563965 3701.7036132812 109.0657119751 192251.03125 109.61211395264 910.38952636719 110.30107879639 995.32330322266 113.09706878662 108644.375 121.06566619873 23282.802734375 128.0986328125 983.79699707031 138.99911499023 22838.662109375 139.07646179199 949.82904052734 150.42295837402 906.17004394531 151.07656860352 1400.6007080078 153.0555267334 13458.703125 157.4875793457 996.44427490234 165.05541992188 3297.2595214844 174.93592834473 967.26153564453 194.97372436523 1826.0236816406 196.97174072266 4846.9877929688 205.86689758301 1162.5338134766 212.99800109863 1316.3881835938 214.89642333984 2736.3449707031 214.98753356934 2221.18359375 215.91567993164 1098.6345214844 217.15957641602 27179.78125 218.91931152344 961.76318359375 231.13888549805 2339.8444824219 235.17028808594 3275.9184570312 248.35537719727 854.58166503906 254.86535644531 1070.1501464844 254.87573242188 2380.3854980469 254.9168548584 1342.8930664062 254.97805786133 2560.0466308594 256.984375 1379.1317138672 257.04449462891 919.45635986328 272.93371582031 1112.5242919922 276.99014282227 979.5029296875 278.9775390625 3028.1271972656 279.15982055664 22826.591796875 297.15274047852 21876.701171875 302.8337097168 1834.1392822266 END IONS BEGIN IONS SPECTRUMID=1157 NAME=13S-HOTrE(gamma) (LMFA02000173) SMILES=C(=C/C/C=C\C=C\[C@@H](O)CCCCC)/CCCCC(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=30 RTINSECONDS=18.43 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=72 50 903130000000 54 1919820000000 57 341644000000 57 313549000000 58 7279510000000 59 126343000000 59 134392000000 62 3514520000000 62 6544760000000 63 1142730000000 63 9310070000000 67 317841000000 70 9313890000000 83 502319000000 84 8778920000000 90 2710270000000 90 5312730000000 91 2374650000000 96 9599530000000 97 3738780000000 99 816040000000 102 287086000000 102 440323000000 106 295029000000 110 83032989502 113 97183227539 113 554016000000 114 723511000000 115 228203000000 115 472305000000 116 193687000000 120 129898000000 121 102325000000 135 11799621582 141 91888427734 149 133499000000 150 436935000000 167 10774230957 175 112762000000 177 164841000000 178 190445000000 179 107925000000 191 107697000000 192 115646000000 192 923645000000 193 123352000000 193 159714000000 194 126266000000 194 921158000000 195 138702000000 231 211823000000 233 309753418 233 950272000000 236 105316000000 244 984131000000 249 18603515625 249 222672000000 252 98991394043 253 9246826172 256 972076000000 257 191162000000 268 114288000000 272 979065000000 272 995819000000 274 420563000000 275 201630000000 276 204956000000 292 984467000000 293 3967285156 293 22003173828 293 179352000000 293 212311000000 END IONS BEGIN IONS SPECTRUMID=1158 NAME=(+/-)-13-HDoHE (LMFA04000029) SMILES=C(CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30 RTINSECONDS=21.37 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=69 50.52200317 2192.907471 51.05069351 2345.639893 55.99914551 2333.647949 57.03422165 3290.584473 59.01340485 20898.87109 60.03801346 2167.786865 60.04461288 2779.123047 65.17856598 2513.767334 69.0343399 6277.524902 81.62312317 2205.721436 81.88645935 2462.829346 82.40162659 2959.810059 83.05008698 2504.052002 84.24242401 2604.644043 97.5141449 2534.653076 99.33357239 2086.412598 107.0866013 2842.749268 110.582756 2187.630371 112.9854736 2518.703857 115.4715118 2841.593506 115.9624557 2191.184814 119.0865402 4191.256348 121.1021957 106914.0313 125.2050858 2265.747803 129.9671783 2187.431885 132.6283264 2020.077393 134.6790466 2344.193848 135.1178894 5745.270996 136.1756744 2071.450195 147.117981 2975.396729 148.1327972 2560.13916 149.0970917 7073.310547 149.1334686 14437.44043 159.1176605 5635.742676 161.1333923 3227.962891 165.1284027 5190.351563 173.1334229 3094.106689 174.9159241 3792.363281 175.1127014 6715.134277 175.1489716 3215.397949 177.0921173 4743.677734 177.12854 12597.94629 190.640564 2293.867432 191.1077881 3333.194824 191.1439819 2982.287842 193.1233215 97078.40625 195.2286682 2121.822998 201.0252686 5204.428223 202.8697662 2472.748047 221.1182709 17862.73828 227.1804199 5113.882324 229.7145996 2175.910645 262.9943542 3085.498047 268.8781128 2138.27124 281.2276917 24594.24219 283.0002441 5730.56543 302.98703 4876.572266 305.1343384 2323.243408 322.9759827 3603.780273 322.9928589 7144.211914 323.0119629 3123.412109 324.9960938 2510.91748 325.2171936 6116.152344 328.834259 2162.890137 342.9811707 3225.271973 342.9996643 2939.05127 343.0190735 2990.237061 343.2280579 6299.477539 353.5447693 2594.450928 END IONS BEGIN IONS SPECTRUMID=1159 NAME=Coriolic acid (LMFA02000154) SMILES=C(CCCCCCC(=O)O)/C=C\C=C\C(O)CCCCC FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=30 RTINSECONDS=20.2 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=81 51.33001328 1100.766846 52.30027771 1045.449829 52.78746796 1141.040283 53.95603943 1115.081421 56.78697586 975.8364868 57.68572235 1155.984131 59.01344299 5003.628906 59.70714569 1083.822998 63.73664474 1256.552368 73.91412354 1337.916748 74.50546265 1138.608032 76.32781219 1123.003418 81.900177 1086.427856 83.2028656 1059.452759 85.93084717 1025.452393 91.25343323 1166.781006 92.79598999 1057.19104 94.13375854 1088.009521 102.303299 922.7730103 106.0409088 3005.603027 108.2951279 978.5899048 109.7746658 1077.538696 112.9854507 4271.239746 113.097084 10724.38184 114.936203 1287.441772 116.9344482 1089.413696 123.901886 3758.696289 125.9002914 2493.321533 129.1187897 1227.620483 132.0635681 1117.79834 136.9299469 1366.618164 141.5189972 1136.449951 158.938858 6937.637207 160.001709 1031.868774 168.9204559 1324.913574 170.8182068 1073.461548 171.6346741 1084.605347 177.1281128 3096.862061 179.1440582 9172.511719 181.1233978 4091.414551 194.9735718 22862.9375 195.1389618 212191.5313 196.1423645 2152.228516 196.9719086 10500.68945 203.8685455 1338.011597 203.9390869 1397.668335 205.3426819 1087.248535 205.8668365 2533.623047 205.9374084 1709.137329 210.9988708 1299.213501 212.901474 1399.940796 220.7938232 1376.481567 226.1083221 1163.14856 226.993515 1211.224243 228.9886017 1586.003784 229.4736328 1244.171631 230.9858551 2991.048584 233.2276154 3462.693848 234.9824524 3737.938232 234.998703 1261.077637 246.9991302 1471.366211 251.237915 4474.85498 254.9863434 7935.719238 255.0046997 5996.89209 255.0247345 1664.03833 266.9872437 1903.198608 274.9944763 7205.60791 275.0114746 3350.569824 275.2017822 1245.156006 277.2172241 206907.3438 278.2206421 4080.170654 293.2120056 2066.619629 293.6248779 1266.612061 294.869873 1843.891602 294.980835 7561.785645 295.0003967 4970.298828 295.1746521 2825.031982 295.2277222 620135.5 296.2311707 10942.65723 296.8437805 1551.1698 302.8374023 1656.615723 END IONS BEGIN IONS SPECTRUMID=1162 NAME=13-oxo-OTrE (LMFA02000028) SMILES=C(CCCCCCC/C=C\C=C\C(=O)C/C=C\CC)(=O)O FORMULA=C18H28O3 INCHI=InChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+ ADDUCT=[M-H]- PEPMASS=291.1966 COLLISION_ENERGY=30 RTINSECONDS=18.98 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=54 51.12192154 32542.76563 52.01616669 30924.80469 57.03417206 120461.4375 59.01346207 206974.2969 59.57281494 29916.61328 62.87864685 39123.27344 68.53299713 32850.46875 69.10397339 30505.43164 71.01348877 41040.26953 72.26296997 35344.70313 73.06079865 31020.44141 79.05613708 33170.70703 83.04995728 79857.69531 91.2485199 32179.60547 94.73056793 34244.08594 95.05013275 55988.71094 108.2673416 39473.44141 109.0658112 57443.19922 111.0815125 2035827 113.09729 48961.12891 119.2198944 35911.69922 122.9624863 38465.95703 125.2692947 35182.15234 130.262207 32717.68945 135.1177216 74317.17188 137.0970764 104703.3438 139.1126709 44167.87891 149.0970001 138299.8281 155.1078949 48866.66797 167.1077118 624762.375 173.4245605 36490.26172 177.0917358 38676.99219 177.128479 283270.4063 179.1077118 667353.9375 179.1441345 70790.32031 190.4430389 32086.91406 193.123291 43988.66797 193.1597443 41749.5 195.1390228 1868504.375 203.1440277 102796.3828 219.1756439 49750.41406 220.7977295 43015.43359 221.3657532 34007.55078 232.6908112 35155.69922 247.2067566 816160.125 249.1867828 39064.31641 267.7150574 34715.90625 273.1860046 500965.375 291.1966858 12055770 292.1499329 33093.87109 292.199646 219881.4219 295.5805359 35097.68359 297.6808472 35311.22266 302.8369141 65209.39453 END IONS BEGIN IONS SPECTRUMID=1163 NAME=(+/-)14(15)-EpEDE (LMFA03000037) SMILES=C(CCCCCC/C=C\C/C=C\CC1OC1CCCCC)(=O)O FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6,10,13,18-19H,2-3,5,7-9,11-12,14-17H2,1H3,(H,21,22)/b6-4-,13-10- ADDUCT=[M-H]- PEPMASS=321.2435 COLLISION_ENERGY=30 RTINSECONDS=23.93 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=71 50.11039734 5261.07666 57.03412247 6580.943359 59.01263809 11353.72949 59.01344299 76324.97656 64.81253052 5508.695801 66.89183807 6097.114746 71.77456665 5397.621094 72.90325928 5264.737305 76.16516876 5768.588379 77.174263 5632.444824 77.5426178 5506.530762 79.74055481 5082.47168 82.74089813 6122.631348 83.05008698 12918.94141 88.60688019 5651.161621 91.23662567 5446.085938 99.08148193 14023.46973 102.5879288 6661.317871 102.8993301 5221.422852 104.7123642 6408.504395 110.7415771 5874.768555 113.0971298 107025.8047 127.1128311 10816.11328 130.6605225 5799.853516 131.6628723 6298.67334 134.2228851 6635.514648 149.5306091 5799.293945 150.8110962 6654.661621 151.5130157 6530.399902 157.4010925 6550.269531 169.1235809 6089.925293 172.7060547 6110.995605 174.1842957 5566.832031 174.9161987 5616.393555 177.1647644 24396.35352 178.2504425 7044.632324 191.1440125 7862.373047 195.1389313 64237.57813 203.1440735 18744.95898 205.1598969 18409.26758 205.1960907 26097.2168 207.1388855 41077.38672 209.1547089 194198.25 219.1389008 11277.65332 219.6437531 5954.984863 220.807785 7304.999023 220.8141327 7824.891602 221.1546936 652453.625 222.9348145 6927.354492 223.1703186 27755.6875 236.4560089 5771.612793 237.149826 12338.0459 253.9305573 6075.804688 254.985733 6995.599609 259.243103 58359.34766 260.9958191 11340.98828 271.763916 5483.945801 277.2536621 23864.30078 281.0024719 7907.051758 285.2226257 12969.9541 286.8769836 5650.918457 293.2486877 9375.024414 295.333374 5458.253418 300.990387 8584.200195 303.2330017 733769.4375 304.2366333 14094.1582 308.2301941 6248.527344 319.2278442 10793.41602 320.9968262 13938.98145 321.2435303 892800.5625 322.2462463 12386.52637 END IONS BEGIN IONS SPECTRUMID=1164 NAME=14(15)-EpETE (LMFA03000003) SMILES=C(CCC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,12-3-,13-10- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=30 RTINSECONDS=21.7 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=81 57.0341568 8257.089844 58.80546188 3458.633545 59.01267624 5717.202148 59.0134697 82908.41406 60.05953979 3536.75 61.61409378 3451.107178 62.29128647 3418.977295 66.69192505 3105.475586 68.19783783 3141.562012 69.03434753 5720.319336 69.11261749 3267.018066 81.8996048 3136.493164 83.05001831 7434.188477 83.87106323 3722.607178 97.06594086 7789.472168 98.51177216 3579.257324 103.4486008 3736.89209 107.0865707 9432.603516 108.5348587 3605.185547 109.0658493 3758.741943 111.0816193 26997.3418 116.7565536 3574.56543 117.3148346 3766.660156 118.3021393 3584.974609 119.086441 4236.438477 119.8012161 3020.290283 121.0658722 19141.25391 121.1022034 20036.47852 123.0815659 4331.545898 125.0971146 12125.01758 128.2034912 3865.057129 133.1023865 4543.825684 133.4113007 3517.43335 135.1178436 10262.14063 137.0973511 3909.429443 137.1831512 3344.764648 147.1178741 11527.7002 148.1955566 3067.205811 149.1336212 6088.95752 151.1128998 6913.340332 154.7111359 3855.487305 155.9910278 3736.169922 156.1642914 3492.583008 159.8295441 3688.683838 161.305481 3674.491943 163.0765381 4955.778809 163.149292 10688.22559 171.1175079 3525.52002 173.0588837 3430.885498 175.1490479 15962.99023 179.1079559 4881.581055 189.1285706 12717.34473 193.1233063 6504.022949 196.8697357 3369.932373 201.1285706 4254.975586 201.164917 13747.3584 203.1440125 5681.783203 205.1235046 8195.313477 207.1390533 124505.5625 219.1390991 28907.09766 221.1547546 19693.98828 222.839035 9572.130859 226.4483948 3374.686768 234.9761963 3899.634521 235.1341858 10631.47949 247.1343384 5943.625488 248.1416931 12941.63477 255.2120819 37860.90625 256.9847107 15728.8125 259.2129211 3557.464355 266.9865417 4281.322266 273.2226868 10346.93066 276.9907837 14329.98242 289.2195435 3717.093506 289.6923218 4113.622559 294.5038147 3749.276855 296.9959106 8082.115234 299.2015991 22925.86328 316.9841003 7634.837891 317.0021667 4691.66748 317.2121887 64723.13281 END IONS BEGIN IONS SPECTRUMID=1165 NAME=(+/-)14,15-EpETrE (LMFA03080005) SMILES=C(/C=C\C/C=C\CCCC(=O)O)/C=C\CC1OC1CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=30 RTINSECONDS=23 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=36 52.525661468506 7024.6494140625 57.034069061279 17167.845703125 59.013389587402 122488.7421875 71.013778686523 7642.9975585938 83.049606323242 8304.2451171875 86.31371307373 6596.3232421875 97.066284179688 8188.9018554688 99.081619262695 31164.28125 107.08683013916 13262.540039062 113.09714508057 149554.625 121.10219573975 38761.87109375 129.09188842773 8543.8515625 139.11271667481 31226.265625 147.11781311035 8530.81640625 149.13417053223 8217.2099609375 161.13264465332 9503.12890625 163.15060424805 9606.5595703125 167.10713195801 7787.9248046875 175.14874267578 65026.82421875 177.0909576416 11460.932617188 193.12229919434 12194.120117188 203.18046569824 25745.416015625 205.12438964844 9812.07421875 207.13899230957 12507.677734375 215.1805267334 7769.3032226562 216.13275146484 8797.419921875 219.13897705078 60793.21484375 221.15489196777 29732.068359375 229.19595336914 9138.75390625 257.22763061523 89575.4296875 275.23916625977 13812.346679688 278.98721313477 23195.62109375 298.9953918457 10286.752929688 301.21786499023 90450.4296875 318.99066162109 7072.482421875 319.22790527344 125861.3359375 END IONS BEGIN IONS SPECTRUMID=1167 NAME=(+/-)14,15-DiHETrE (LMFA03050010) SMILES=C(/C=C\C/C=C\CCCC(=O)O)/C=C\CC(O)C(O)CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=30 RTINSECONDS=16.44 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=73 52.0993309021 2962.5737304688 55.883701324463 3192.2026367188 58.005619049072 6834.099609375 58.326602935791 3281.0954589844 59.012645721435 4681.3940429688 59.013458251953 33862.12109375 59.066741943359 2777.0217285156 61.644397735596 3345.7648925781 68.011817932129 2502.7482910156 70.730934143066 2792.9143066406 71.013610839844 3600.6745605469 73.029258728027 2949.2155761719 75.216201782227 2912.5456542969 78.095161437988 3087.9306640625 83.050086975098 3040.8999023438 93.696502685547 3028.8178710938 97.065742492676 5431.8515625 99.08154296875 35872.61328125 106.50215148926 2739.2404785156 113.09722900391 10565.845703125 114.05535888672 3219.9624023438 114.936378479 3198.2761230469 121.10214233398 4933.8842773438 127.07634735107 12193.080078125 129.09210205078 208678.875 129.20048522949 2783.130859375 131.38990783691 3065.1076660156 135.11807250977 7052.3676757812 140.03018188477 3000.107421875 143.10758972168 13950.98828125 149.13345336914 3121.4992675781 153.09223937988 3443.6647949219 157.4892578125 3299.2707519531 158.70788574219 3697.1469726562 163.14923095703 47630.12890625 168.11738586426 2690.1628417969 175.1492767334 17663.591796875 181.12339782715 2954.3947753906 187.52673339844 3058.4206542969 189.12860107422 17247.94921875 193.12353515625 4791.865234375 193.15971374512 3633.9445800781 194.97395324707 5569.3491210938 198.82391357422 3312.2421875 203.18040466309 6128.3134765625 205.12335205078 10747.53125 207.13902282715 758228.6875 208.14233398438 7276.9516601562 209.15478515625 11910.216796875 214.83227539062 3798.9614257812 218.6522064209 3254.9916992188 218.72085571289 3592.7890625 219.13902282715 28660.85546875 232.98428344727 3628.9057617188 237.14971923828 37802.0625 252.72122192383 3179.9421386719 257.2275390625 30116.37890625 275.2380065918 6446.259765625 276.99011230469 4526.0454101562 284.91543579102 2774.9128417969 296.99621582031 4704.4106445312 297.01748657227 2859.767578125 301.21737670898 37382.37890625 316.98449707031 6212.529296875 317.00286865234 3731.1853027344 319.22784423828 51877.09765625 335.2229309082 4278.6591796875 336.99105834961 7004.1201171875 337.00970458984 3973.8852539062 337.20562744141 8023.1938476562 337.2385559082 172307.96875 343.60986328125 3174.5888671875 354.34951782227 3062.7749023438 END IONS BEGIN IONS SPECTRUMID=1168 NAME=(+/-)-14-HDoHE (LMFA04000030) SMILES=C(CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30 RTINSECONDS=21.59 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=81 51.17465973 1751.913574 53.15463638 1637.879272 57.03412628 5699.067871 59.01273727 1888.964233 59.01346207 27818.54102 66.80472565 1742.565186 67.04209137 1489.897705 67.05496979 3173.261719 68.51208496 1600.195923 69.03433228 4352.450684 69.10498047 1754.36731 70.16008759 1692.540527 71.01358032 1796.014282 71.05008698 2130.11377 72.3441925 1963.954956 73.31385803 1866.77417 73.91297913 2613.653076 74.95362091 1781.526367 82.47396851 1907.359863 82.63764954 1646.830444 82.95487213 1559.198364 83.05017853 3715.440186 86.85491943 1851.758301 91.60308075 1693.380127 93.07083893 1999.473999 94.2219696 1651.010864 102.3014297 2905.138672 107.0866165 26533.13086 112.9855118 1882.399902 116.9253159 1638.324585 119.0864182 6354.868652 121.0658951 9803.816406 121.1021881 5920.694824 121.2233582 1837.854004 129.1207886 1732.312622 133.1022034 15055.66797 134.0735321 2993.988281 135.0813751 2581.457275 135.1178741 5645.569824 137.0970459 7514.943359 144.5398407 1779.389771 145.1020966 4458.636719 147.1179047 6349.22998 151.1126862 8102.041504 153.0920105 1948.283203 159.1179047 2727.787598 161.1335144 39802.59766 173.1334991 4095.390137 177.0919952 2974.953125 178.9601898 2653.849854 189.1284332 12101.82715 191.1078796 2723.819336 201.0255585 6995.774902 203.3219604 2234.740479 205.1233368 19217.81445 207.1391296 9099.209961 227.1806793 5146.055664 233.1182556 8778.635742 234.1263123 10255.11621 243.2316742 1777.093262 254.9878387 2338.114014 256.984375 3068.748047 262.9937134 3885.752441 263.0134277 2091.479736 281.2275085 33915.82031 282.9816284 4904.594727 283.0001526 7452.94043 294.9811401 2264.034668 299.2379761 8631.640625 302.9862976 6394.520508 303.0058594 5214.408203 322.0619507 2001.062378 322.9761353 4268.110352 322.9931946 6947.625 325.2176208 5672.103027 342.9808655 8414.958008 343.0003662 5877.985352 343.0176086 2966.827881 343.2278137 10454.48242 346.9719849 2063.682373 351.0675354 1850.163086 END IONS BEGIN IONS SPECTRUMID=1170 NAME=15-deoxy-delta-12,14-PGJ2-d4 (LMFA03010250) SMILES=C1(=C/C=C/CCCCC)\C(=O)C=C[C@@H]\1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H24D4O3 INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1/i8D2,11D2 ADDUCT=[M-H]- PEPMASS=319.2217 COLLISION_ENERGY=30 RTINSECONDS=18.5 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=149 51.711708068848 981.08422851562 59.013412475586 20368.583984375 59.939109802246 942.69128417969 60.019607543945 3850.3864746094 67.051834106445 2187.2741699219 68.058120727539 918.88391113281 72.992782592773 1448.6668701172 73.025917053223 1548.2281494141 73.08324432373 852.07781982422 73.876426696777 1320.5555419922 75.22632598877 856.87060546875 83.00562286377 904.12579345703 83.024658203125 937.05633544922 83.049896240234 815.92926025391 84.056167602539 946.61639404297 85.011421203613 868.42486572266 86.142318725586 897.32452392578 87.075119018555 2478.0673828125 91.205352783203 1125.5965576172 94.259841918945 952.63488769531 95.050094604492 3738.6135253906 96.056343078613 4467.3842773438 97.062652587891 2110.2175292969 102.25165557861 980.39385986328 106.06505584717 969.16021728516 109.06564331055 2319.4548339844 110.0719833374 2885.7099609375 110.70069122315 998.70373535156 111.07828521728 1554.6151123047 112.98538970947 3105.8935546875 113.2128982544 1028.7702636719 114.24520111084 870.86187744141 115.4310836792 1155.1890869141 116.99556732178 967.22186279297 121.02967834473 1133.3624267578 121.06558990478 1390.9562988281 122.07192230225 2109.2277832031 124.08777618408 1704.5145263672 124.23929595947 882.29168701172 131.33586120606 1083.9631347656 141.01693725586 1127.3000488281 145.06581115723 1295.248046875 146.07189941406 1308.0007324219 146.98722839356 1345.8211669922 147.07815551758 1409.1145019531 150.06683349609 1032.9250488281 150.10017395019 1097.8453369141 151.14566040039 1204.9423828125 158.04542541504 952.61798095703 159.07978820801 2624.3315429688 160.08599853516 10147.65625 161.01052856445 6090.6611328125 161.09236145019 13379.591796875 162.09852600098 3757.7919921875 163.10789489746 4041.9775390625 163.14593505859 1094.2586669922 164.11428833008 5022.1000976562 165.12197875977 2020.0335693359 166.16770935059 1896.216796875 166.81584167481 987.95672607422 167.13766479492 1752.8132324219 168.25105285644 958.29583740234 170.98713684082 1354.1385498047 176.11561584473 1127.9644775391 176.98789978027 2911.3815917969 177.12200927734 3552.4270019531 178.13029479981 1192.2052001953 179.13774108887 3287.1940917969 181.15371704102 1431.5892333984 182.98727416992 2517.1555175781 187.11253356934 1102.3597412109 188.12022399902 1346.4033203125 188.15786743164 966.22381591797 189.12329101562 1062.5897216797 189.12811279297 6060.1791992188 190.13516235352 1816.9669189453 191.13764953613 2102.2651367188 192.14587402344 1113.1550292969 192.15020751953 1291.2478027344 194.98196411133 1664.9434814453 194.98736572266 2970.6879882812 202.99342346191 1271.8961181641 203.14395141602 83485.71875 204.14558410644 1993.6711425781 204.15029907227 15973.868164062 204.98896789551 1256.9200439453 205.15650939941 4171.5844726562 207.92393493652 1079.2252197266 209.94744873047 1325.2512207031 213.1434173584 5006.154296875 214.99334716797 4886.0551757812 215.14407348633 1088.3051757812 216.15054321289 2559.4794921875 217.15657043457 1566.1015625 218.16590881348 11777.772460938 219.17242431641 11264.64453125 220.17788696289 1486.3986816406 221.11192321777 1726.5877685547 229.15943908691 1683.1036376953 230.16583251953 1352.833984375 231.0051574707 899.82580566406 231.17218017578 3031.8024902344 232.17758178711 1739.0627441406 232.98396301269 4005.8486328125 234.99923706055 1411.6384277344 236.97091674805 1164.5334472656 237.22930908203 986.72436523438 238.99371337891 3035.8894042969 242.0859375 880.71472167969 244.18099975586 1152.4885253906 244.21704101562 1029.0164794922 245.18783569336 14512.245117188 246.19268798828 963.42712402344 249.14306640625 2268.6896972656 250.99345397949 2787.6025390625 254.98612976074 3016.5832519531 256.21463012695 1258.3631591797 257.22125244141 5572.7060546875 258.19445800781 1341.0832519531 258.98287963867 966.79028320312 258.99981689453 1757.1356201172 259.20056152344 2644.4296875 260.20809936523 1290.7944335938 266.21603393555 1031.7561035156 270.98107910156 2893.0617675781 270.99954223633 1681.5941162109 272.20977783203 2164.44921875 273.21612548828 5139.8188476562 273.79681396484 1610.6030273438 275.23159790039 748692.375 276.23495483398 13487.734375 276.67831420898 1008.2791137695 278.98635864258 8837.1240234375 279.00592041016 2955.8842773438 290.98666381836 1761.0030517578 298.97622680664 3521.9123535156 298.99307250977 8208.482421875 299.0114440918 2111.7214355469 299.97930908203 1128.3071289062 300.20471191406 1746.6019287109 301.2109375 28336.787109375 302.84014892578 932.14965820312 318.98165893555 7685.779296875 318.99957275391 5873.0307617188 319.01751708984 1521.1137695312 319.03784179688 1702.7646484375 319.2214050293 109920.6640625 320.22463989258 1281.544921875 330.01065063477 1097.4312744141 END IONS BEGIN IONS SPECTRUMID=1171 NAME=15-deoxy-delta-12,14-PGJ2 (LMFA03010021) SMILES=C1(=C/C=C/CCCCC)\C(=O)C=C[C@@H]\1C/C=C\CCCC(=O)O FORMULA=C20H28O3 INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=315.1966 COLLISION_ENERGY=30 RTINSECONDS=18.55 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=125 51.230381011963 2029.3178710938 51.535381317139 2090.78125 53.760524749756 2028.8660888672 55.244102478027 2210.1774902344 55.46858215332 2188.6472167969 57.034172058105 2339.2211914062 57.100093841553 2781.9758300781 57.631198883057 2501.9545898438 59.013427734375 22228.17578125 59.437534332275 2171.8967285156 60.303112030029 2284.0646972656 62.237731933594 2002.1192626953 65.039352416992 2680.5131835938 65.665107727051 2220.5932617188 65.810394287109 2708.1188964844 67.040245056152 3031.4724121094 71.013595581055 2453.0187988281 81.896278381348 2311.1501464844 83.050018310547 7488.4594726562 91.24829864502 3166.7321777344 91.249961853027 2795.728515625 95.050109863281 14779.694335938 95.084800720215 2155.8471679688 96.261688232422 2579.0603027344 97.065673828125 3181.9697265625 102.51055145264 2448.7446289062 102.58650970459 2607.3518066406 103.68988037109 2621.7858886719 105.3388595581 2271.7746582031 106.04214477539 3737.6994628906 107.05006408691 2755.7788085938 107.84257507324 2614.5661621094 109.0657043457 7372.9873046875 119.05002593994 3839.4301757812 119.08643341065 2642.8298339844 121.06563568115 8066.1020507812 123.08156585693 3714.2138671875 128.13690185547 2600.5212402344 131.39807128906 2501.728515625 135.08135986328 2686.333984375 137.88832092285 2415.115234375 144.07019042969 2388.2507324219 145.06578063965 6270.796875 146.57806396484 2602.8017578125 150.84196472168 2897.6645507812 158.07356262207 45238.44921875 160.08926391602 15266.842773438 161.09696960449 5552.2250976562 163.11274719238 3362.4479980469 163.14892578125 5151.3666992188 171.0811920166 3644.7094726562 173.09692382812 9794.103515625 173.50625610352 2646.5283203125 174.1047668457 2731.2790527344 175.11280822754 2811.2390136719 186.10469055176 4187.6376953125 187.11270141602 5216.4838867188 187.13302612305 2952.5571289062 188.12054443359 5248.9326171875 188.98539733887 2878.4387207031 189.12849426269 11963.755859375 191.14376831055 3735.0725097656 192.94667053223 2521.4025878906 198.40272521973 2557.3432617188 199.11279296875 3777.9497070312 200.12049865723 3895.4619140625 201.12838745117 5301.6474609375 203.14399719238 132341.40625 203.33239746094 2472.4050292969 204.14729309082 2520.3598632812 205.16021728516 2362.1005859375 209.11819458008 7061.02734375 210.99862670898 3558.8383789062 211.01867675781 3306.3266601562 212.88200378418 2533.0949707031 213.12849426269 5330.1674804688 215.05119323731 5848.2075195312 215.1438293457 8436.6455078125 217.08695983887 2444.9826660156 217.15966796875 37660.375 217.16522216797 1959.16796875 218.8858795166 2707.6726074219 226.9934387207 2681.1513671875 227.30912780762 2503.8684082031 228.15182495117 4190.6743164062 228.98918151856 9475.9814453125 229.15954589844 13831.728515625 229.19596862793 3595.8483886719 230.16709899902 3483.5961914062 231.00480651856 3161.8188476562 232.97500610352 5639.3149414062 233.15458679199 5889.3139648438 233.25296020508 2932.5895996094 234.98233032227 4013.0861816406 234.99900817871 4603.1796875 238.10902404785 2697.568359375 241.16009521484 4182.2524414062 242.16770935059 4911.7749023438 243.17526245117 23444.8203125 244.98394775391 4444.02734375 245.11791992188 3661.5166015625 248.9963684082 2735.3166503906 253.19596862793 9394.0458984375 254.98791503906 8949.3623046875 255.00523376465 5792.4716796875 255.17523193359 6173.8310546875 258.08627319336 2471.2336425781 266.986328125 17425.484375 269.1911315918 8817.4697265625 271.20672607422 928566.5 272.21017456055 16496.662109375 274.99411010742 9580.1796875 275.01184082031 4017.0202636719 294.98101806641 32857.5546875 295.00009155273 16254.232421875 295.01892089844 2907.2722167969 295.22732543945 2989.8391113281 297.18576049805 29916.599609375 302.83471679688 6413.0913085938 314.9870300293 33455.66796875 315.00646972656 21079.01171875 315.19638061523 113469.546875 315.25381469727 32080.0625 315.99017333984 2987.4072265625 316.19921875 2666.1508789062 END IONS BEGIN IONS SPECTRUMID=1172 NAME=8-iso-PGF1alpha (LMFA03010258) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@H]1CCCCCCC(=O)O FORMULA=C20H36O5 INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=355.2490 COLLISION_ENERGY=30 RTINSECONDS=8.02 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=53 51.17773819 3062.905029 53.79308319 3372.109863 54.0376358 3443.484131 56.25286102 2928.812988 59.01351929 4767.643555 61.07804871 3217.883545 62.01454544 3516.5896 71.01358032 11818.0459 73.90373993 3623.710693 73.90514374 4151.319336 77.93042755 3282.485107 100.3227844 3079.209473 102.2891159 4139.347168 112.3088226 3120.497803 150.1711731 3364.521484 151.1990509 3394.031494 167.1441498 5452.848633 171.1026764 4139.415527 175.8523865 3233.754883 183.1388855 9775.015625 183.3903961 3846.882324 186.3140411 3280.979248 192.9586945 3921.091553 193.1598511 7294.356445 195.1753387 10922.63965 205.1234131 3332.437744 209.1545563 8663.732422 211.1339569 90804.91406 219.1390533 42472.63281 222.7894897 3764.862793 235.3327789 3960.241455 237.1495819 95186.67188 245.6114044 3394.04248 249.2224274 14466.44434 255.1602783 12318.16699 257.227417 6454.646484 263.2016602 10108.62598 265.2174683 31408.65234 274.901886 3704.255859 275.2016296 21243.33594 275.2380066 10676.61328 283.2277527 9652.099609 291.2328491 22391.48242 293.2123108 276618.5938 294.215332 5952.601074 301.2173767 72570.41406 311.2229004 652069.8125 312.2261353 10978.14551 319.2278748 161166.9375 337.2385864 103786.6797 350.3585815 3276.573975 355.2490845 980433.5 356.2526245 15530.17871 END IONS BEGIN IONS SPECTRUMID=1173 NAME=8-isoPGF2alpha (LMFA03110001) SMILES=C([C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)/C=C\CCCC(O)=O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=30 RTINSECONDS=8.05 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=82 56.335849761963 3305.2336425781 59.013397216797 16373.32421875 59.383480072021 3582.0048828125 60.986568450928 3623.5947265625 68.539237976074 3444.0822753906 70.489349365234 3298.6689453125 70.765296936035 3269.9829101562 71.013595581055 15629.609375 73.90446472168 4327.4013671875 75.561790466309 3305.6330566406 76.419364929199 3223.4672851562 77.533332824707 3308.630859375 79.718933105469 2970.9184570312 80.187316894531 3870.8239746094 80.718147277832 3780.9038085938 83.05005645752 6563.0766601562 85.065643310547 3785.7707519531 93.662673950195 3683.7407226562 99.081634521484 5985.2329101562 100.69933319092 3333.009765625 101.89338684082 3823.1345214844 102.29005432129 4834.9077148438 102.89416503906 4633.9409179688 111.08156585693 29870.775390625 112.98556518555 7440.927734375 113.09721374512 11925.697265625 115.47627258301 5382.8315429688 119.0866394043 6947.11328125 125.06073760986 3690.1162109375 125.0972366333 4607.9604492188 131.45709228516 3451.7878417969 137.09753417969 4072.2700195312 147.11779785156 4288.0751953125 150.82513427734 4884.66015625 165.12841796875 38863.17578125 171.10266113281 44694.64453125 173.13349914551 21482.953125 174.9181060791 3555.1584472656 181.12330627441 21010.984375 191.10783386231 13091.201171875 191.14433288574 22712.41796875 193.12342834473 83616.765625 193.15982055664 46792.546875 194.92802429199 9500.818359375 201.16467285156 5872.7841796875 207.13931274414 7031.3671875 207.96748352051 4313.0727539062 209.11834716797 71916.3828125 211.17039489746 16007.853515625 217.12336730957 40469.4765625 217.19631958008 4759.0751953125 219.13922119141 7640.2734375 219.17575073242 16120.2421875 221.1181640625 20253.560546875 229.19613647461 10639.359375 235.13395690918 49104.6015625 235.20697021484 3858.6379394531 237.18632507324 5845.4716796875 245.19139099121 4624.650390625 247.20683288574 105381.140625 253.14501953125 8481.970703125 255.21211242676 41706.6640625 263.20156860352 35472.19140625 265.21774291992 8459.65625 268.90625 5360.4501953125 273.18609619141 19311.625 273.22262573242 61883.14453125 281.21246337891 15962.952148438 289.2174987793 8199.4248046875 291.19671630859 180615.640625 291.2331237793 4753.767578125 293.10104370117 5387.7338867188 299.20178222656 64181.33984375 309.20724487305 267738.09375 310.91650390625 27823.189453125 317.21224975586 55475.859375 321.21627807617 4687.212890625 335.22302246094 53980.10546875 352.92736816406 5076.455078125 353.23352050781 926671.8125 354.23706054688 15133.471679688 359.68545532227 3430.1472167969 END IONS BEGIN IONS SPECTRUMID=1174 NAME=8-iso-PGF3alpha (LMFA03110007) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=30 RTINSECONDS=6.89 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=109 54.99524307 2259.412109 55.88515854 2071.077881 57.03406906 2002.701538 58.41031265 2049.416504 59.01347733 13025.83496 59.41918182 2214.410156 60.30844116 2129.636475 63.34220505 2010.248291 64.13189697 2236.854736 67.23414612 2125.586182 67.59387207 2161.102783 67.6735611 1943.945923 69.03444672 4030.831543 70.00804901 2203.678467 70.44461823 2332.225586 71.01365662 13795.88867 72.39620209 2117.958008 73.51563263 1981.549072 73.90757751 2435.473877 78.36948395 2095.309814 83.05010986 9326.094727 86.6866684 2467.541016 91.14750671 2403.745117 91.24468231 2856.301758 97.06582642 6626.633301 102.5843048 2176.595215 105.0709991 2945.59375 110.0373383 2683.380859 111.0814285 20148.66016 111.6096191 2239.494141 113.0607681 2287.733154 115.4788818 2271.010254 115.4822159 2581.278809 119.0504379 3115.216064 119.0866547 5474.516113 124.4300308 2886.751953 128.0796204 2107.268066 131.3905792 2930.93457 132.8815918 2095.853271 135.6763763 2430.634277 137.0971375 9839.44043 139.0763245 6001.243164 147.1177979 5345.883789 149.0970917 2560.250488 150.8293304 2143.538818 151.9021301 2257.397949 155.2696381 2269.83374 163.1125946 7920.621582 163.149353 2089.570801 165.1284485 23362.4082 169.0870514 4698.775391 169.8639374 2012.814575 171.1026764 50297.94141 173.1334534 19867.56445 174.92836 2734.966309 175.1128082 11396.9375 181.123291 15802.61816 183.11763 2805.149902 191.1077576 26790.72852 191.1282806 2354.982178 191.1441498 40771.76172 192.9586029 10448.93164 193.0867767 5494.351563 193.1233368 72748.79688 195.1025696 4395.795898 199.1132507 3653.493164 199.1493988 7367.493164 201.0250244 2791.636719 201.0921936 4576.853027 201.1287079 6935.583008 207.1390076 5748.672852 209.1183472 69900.82813 209.1547852 9436.1875 217.1233826 36576.49219 217.1599121 11403.42773 217.1962738 2699.202881 219.1026306 67974.11719 219.1390076 5921.644043 221.118454 8922.543945 227.1077728 3203.656738 227.1808014 12881.06445 235.1340179 42731.85156 238.1209717 29999.54883 243.1758728 2556.306885 245.1183472 25947.5957 245.1910858 84269.64844 253.1448059 7342.978027 253.1962585 50610.17578 261.1861572 24813.16992 263.1289368 6884.025391 263.2017517 4621.078613 264.1367798 2387.987305 268.7854004 2557.016846 271.1703796 15502.02246 271.2068787 33930.23438 279.1965637 13519.18359 287.2019653 6000.317383 289.1809998 73995.22656 297.177124 3473.887939 297.1860657 39268.83594 304.2687988 2219.604248 307.1915894 183296.7031 308.1940308 3005.485596 310.5499268 2220.626465 315.1965942 20995.69336 333.2071838 26455.89258 343.0323486 2394.466797 351.2177734 504878.875 352.2210083 10303.52832 END IONS BEGIN IONS SPECTRUMID=1175 NAME=(+/-)-15-HEPE (LMFA03070032) SMILES=C(CCC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=30 RTINSECONDS=18.9 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=84 52.3779335 1751.492188 55.51199722 2152.76001 56.13156128 2119.717773 57.03400803 4297.543457 59.01334381 31609.99805 64.75889587 2303.498291 65.5343399 1818.906738 69.03408813 2564.801514 73.90435028 2161.29248 74.45819855 2081.530273 75.85338593 1879.628296 79.64051819 1717.809082 81.88905334 1870.367798 83.05000305 2697.780762 84.3549118 2153.45874 84.52545166 1791.889404 86.19561005 1847.280762 91.23969269 2080.050293 98.89041901 1948.308594 107.0863037 4460.75 107.1792831 1682.7854 109.0656891 13523.0957 110.0864639 1807.037109 111.0449142 5186.974121 111.081337 24849.17773 118.0358429 2121.797607 121.065567 23435.16992 121.1019745 4801.154785 127.0761871 102402.2969 128.3528442 1826.410645 133.1018982 5956.027344 133.4149323 1908.47229 133.9099274 1841.094849 135.1175079 5601.013184 137.0604095 6419.473145 139.2952881 1785.385498 147.1173248 1919.019653 149.133194 7085.001953 150.8266144 2078.499023 152.9967346 1870.614868 155.0710297 186296.1406 156.9321747 1947.903076 161.1332245 165318.5 163.1487579 6661.90332 164.9174042 1675.840698 168.6632385 1618.626831 169.0865021 2085.644287 169.991684 1774.617676 171.1024323 3950.024414 171.1611481 1703.089966 172.4187317 1869.980469 174.920639 2365.597412 175.1488037 3214.458252 187.1175842 1777.297852 188.0121307 1932.386597 189.1280212 5943.595703 190.1358795 4008.878174 197.1182404 2620.668701 201.1644135 21079.54688 205.1593933 2209.669189 210.9986115 2174.372559 220.9858704 1989.866821 222.8383026 4541.253418 227.0140076 2030.370728 228.9892426 2396.869141 232.9837494 3289.013184 234.9753723 2240.545898 248.7286377 1852.007568 248.9960938 2597.386719 255.2113953 59264.89844 256.9838562 8363.636719 257.0038147 2498.944336 273.2217407 9870.40918 276.9898071 11039.41309 277.0091553 2037.253906 277.0311279 1890.091553 288.9909973 2242.846436 296.9797058 2735.635498 296.9962463 8659.586914 297.0146484 4233.462402 299.2009583 24419.16992 316.9831238 6899.612305 317.2115479 28375.58594 317.5522156 2300.431396 END IONS BEGIN IONS SPECTRUMID=1176 NAME=15-HETE (LMFA03060087) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=30 RTINSECONDS=20.94 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=32 57.034339904785 3347.7734375 57.915946960449 2192.5578613281 59.013385772705 31457.318359375 67.128402709961 2016.7135009766 88.354782104492 2572.41796875 99.081527709961 6171.5932617188 102.29493713379 2917.2563476562 113.0969543457 25898.13671875 121.10201263428 16157.123046875 131.3938293457 2857.8022460938 133.10256958008 2657.6530761719 139.11351013184 3772.5686035156 147.11795043945 2853.3464355469 149.13316345215 3791.8132324219 161.01011657715 3765.0615234375 171.38314819336 2270.8000488281 175.14892578125 28982.494140625 193.12322998047 3047.3854980469 193.67993164062 2184.0317382812 194.9842376709 2761.5471191406 203.18045043945 13215.408203125 214.99365234375 5263.8520507812 219.13900756836 29828.62109375 238.99395751953 6958.5092773438 257.22735595703 34836.51171875 259.00057983398 2849.4318847656 275.23880004883 3614.9880371094 278.98391723633 16578.705078125 298.99255371094 11422.5703125 301.21688842773 40209.8828125 318.98666381836 4891.8461914062 319.22814941406 37042.52734375 END IONS BEGIN IONS SPECTRUMID=1195 NAME=(+/-)-18-HEPE (LMFA03070033) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=30 RTINSECONDS=18.15 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=88 50 7059940000000 51 1919020000000 54 7017970000000 55 6005590000000 56 5230600000000 57 342026000000 57 4354210000000 59 126610000000 59 134621000000 60 3574750000000 60 6984370000000 61 7826880000000 67 550308000000 68 1477810000000 69 342484000000 71 499878000000 74 5732650000000 83 50048828125 85 4389110000000 85 5573120000000 88 9257510000000 92 3984910000000 92 9821400000000 93 4363860000000 93 4669800000000 97 6591796875 99 9763720000000 102 293259000000 107 86647033691 109 369125000000 109 695755000000 115 47917175293 115 501968000000 117 71220397949 119 86532592773 119 496368000000 121 102226000000 123 81413269043 123 723694000000 127 619781000000 128 382782000000 131 389465000000 133 102234000000 135 117874000000 142 787125000000 147 117874000000 148 600342000000 148 914307000000 149 133560000000 156 361267000000 161 133575000000 163 149063000000 168 991898000000 169 42626953125 173 133698000000 177 91690063477 181 123627000000 187 149506000000 198 413452000000 201 164963000000 204 88313293457 207 139267000000 210 67092895508 215 144653000000 215 180481000000 215 186066000000 218 141174000000 222 8388671875 242 232498000000 243 594162000000 248 99658203125 251 291534000000 255 211899000000 256 984741000000 259 170471000000 261 186249000000 273 222443000000 276 33172607422 276 990997000000 277 9979248047 281 190674000000 287 715027000000 296 996338000000 297 15777587891 299 201569000000 316 984711000000 317 2593994141 317 212097000000 END IONS BEGIN IONS SPECTRUMID=1177 NAME=15-HETrE (LMFA03050026) SMILES=OC(/C=C/C=C\C/C=C\CCCCCCC(=O)O)CCCCC FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+ ADDUCT=[M-H]- PEPMASS=321.2435 COLLISION_ENERGY=30 RTINSECONDS=22.13 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=57 55.01448822 3929.2229 59.01347351 34047.48438 62.06214142 4062.155273 73.73660278 3575.55249 73.90479279 3686.738037 80.13464355 4728.024414 81.88996124 5081.060059 83.97181702 4049.553955 88.65240479 4067.170654 94.45513153 4387.818848 100.0278244 4556.105957 102.2908707 7764.095703 102.6622086 3750.224121 111.7074585 4321.238281 113.0971909 33868.73828 113.4294662 4483.876465 115.4758835 4012.218018 120.549057 4235.162109 132.2428589 3787.347656 149.1332397 4382.473145 150.8268433 4014.341797 153.6052704 4082.350098 162.5684357 4378.442871 162.5986938 4875.348145 163.5811157 5164.456543 174.7974396 4324.695313 174.9223785 4484.755859 177.1649933 27046.46094 180.3684692 4763.053711 195.1390533 29929.44336 197.2164307 4483.60791 203.1441803 17746.41406 205.1597748 5273.063965 205.1961975 12305.27637 207.1391296 12442.05957 219.1391907 7288.579102 221.1547699 705135.5 222.9342804 4889.516602 223.1705017 8810.798828 228.8310242 4006.031738 240.9894867 5829.050293 252.9893494 5623.382324 259.2432556 61657.61328 260.9961243 12394.47559 267.304657 5090.764648 277.2537231 5971.195313 280.9850769 7722.791992 281.00354 6330.789063 285.2225952 8338.914063 300.9910889 11427.19238 303.2330627 706928.125 304.2368774 8727.118164 304.716217 5016.617676 321.0170593 4476.537598 321.2435608 397342.25 322.2466125 6329.219727 324.799469 3895.131104 END IONS BEGIN IONS SPECTRUMID=1178 NAME=15-hydroxy-linoleic acid (LMFA02000316) SMILES=C(CCCCCCC/C=C\C/C=C\CC(O)CCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h4,6,10,12,17,19H,2-3,5,7-9,11,13-16H2,1H3,(H,20,21)/b6-4-,12-10- ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=30 RTINSECONDS=19.05 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=58 52.51017761 11216.6748 53.3451004 11244.16211 53.36901093 13008.59375 53.61117554 12235.6543 54.68568802 11153.27734 55.00065231 10946.22461 55.88383484 12107.63086 56.39400101 15085.10938 56.53422928 12938.52441 56.82918549 10911.30469 57.47143173 11281.09277 59.01343155 17872.56055 60.14510345 13215.00488 64.10012817 11437.6377 66.27535248 12953.65723 66.27629089 15751.31055 71.67256927 12785.17188 81.89157104 13903.05859 82.38967896 14052.0625 85.06567383 23258.25781 95.01724243 13174.70313 97.0661087 13781.21387 102.2932739 14854.59668 105.3062668 12565.75586 119.1777878 12180.76855 127.9350204 11421.19336 128.4605713 11665.42285 133.8366394 11745.92188 141.015274 15633.22656 142.7153625 14177.375 149.1187134 13565.55371 153.9324188 13064.7207 154.0323792 12774.01172 154.1473389 12889.5166 158.2370605 13188.19238 163.9597321 12550.4043 164.912384 15048.64941 193.8811188 12813.21484 196.5108185 14615.64844 205.1599274 26138.83984 211.0289307 12765.57715 213.3419037 13580.5752 220.7959747 15872.42773 223.1703339 4623754 224.1733551 59372.69141 232.0129547 13294.26758 236.0322723 13057.46191 249.2221985 18584.55469 260.4318848 12628.97754 262.0481262 14799.88379 277.2172546 2543992.5 278.2209167 42094.85938 288.1363525 13718.10742 293.2123718 43585.26563 293.6260681 14225.88672 295.2278137 4840549.5 296.2313232 100311.0469 302.836731 26183.78125 END IONS BEGIN IONS SPECTRUMID=1179 NAME=15-keto-PGE1 (LMFA03010146) SMILES=[C@H]1(/C=C/C(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=30 RTINSECONDS=10.52 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=86 50.364395141602 3578.4382324219 55.204475402832 3634.8154296875 56.430168151855 3373.5119628906 59.013366699219 5563.5190429688 62.52405166626 3827.5554199219 64.535499572754 3577.9755859375 73.76171875 3274.8269042969 75.615524291992 3688.439453125 81.605812072754 3770.9245605469 82.606002807617 3621.5346679688 87.656372070312 3293.4794921875 88.765693664551 4013.283203125 102.30242156982 5144.099609375 109.06578063965 34030.015625 109.35134887695 3799.3374023438 111.08144378662 4988.994140625 113.04292297363 3807.2407226562 113.09710693359 98421.5234375 118.93295288086 3434.7705078125 121.06568908691 8236.3818359375 124.58750152588 3745.7971191406 127.68045806885 3419.4619140625 129.34001159668 3829.1701660156 129.96336364746 3805.6596679688 136.47015380859 4528.24609375 137.09683227539 4034.154296875 141.09202575684 9666.33984375 158.3956451416 4050.5646972656 163.11274719238 37343.47265625 165.09187316894 10736.877929688 165.12841796875 6191.4306640625 174.93829345703 4846.9892578125 175.11267089844 158412 181.12322998047 5327.5732421875 183.10217285156 10804.834960938 185.11798095703 19159.771484375 190.98683166504 3713.7365722656 191.14398193359 16249.008789062 192.95840454102 13565.3984375 193.12327575684 10615.641601562 195.10231018066 10118.625976562 204.11524963379 13245.581054688 206.13124084473 21173.697265625 207.10255432129 145273.1875 207.13917541504 5221.8383789062 207.22991943359 4648.9477539062 208.10559082031 4708.3671875 209.11819458008 228293.84375 210.87194824219 4572.5200195312 215.56651306152 4796.443359375 216.98989868164 3492.5407714844 217.12321472168 16601.771484375 219.10250854492 61752.26171875 221.11810302734 9652.3095703125 225.1131439209 141319.1875 226.99362182617 7974.0927734375 234.33689880371 4435.2622070312 235.13386535644 160673.421875 235.16989135742 5044.2861328125 237.11306762695 270227.28125 238.11610412598 4560.1103515625 239.16545104981 7925.60546875 244.98426818848 7835.4741210938 246.99977111816 7903.4653320312 250.99369812012 4420.8188476562 271.20669555664 20367.953125 281.45983886719 3999.7546386719 282.98104858398 5186.2368164062 289.21737670898 16218.256835938 290.98742675781 4593.1591796875 291.19647216797 11540.888671875 297.18603515625 9506.2431640625 302.83093261719 7400.1953125 302.84042358398 5263.603515625 307.19131469727 10317.936523438 310.97607421875 5845.6064453125 315.19638061523 163529.234375 330.98141479492 6070.76953125 331.00091552734 4273.568359375 333.20709228516 841560.8125 334.20980834961 20842.93359375 350.98947143555 5014.9291992188 351.08679199219 7458.974609375 351.21759033203 266060.625 352.22067260742 6734.1220703125 359.77612304688 4273.6821289062 END IONS BEGIN IONS SPECTRUMID=1180 NAME=15-keto-PGE2 (LMFA03010030) SMILES=[C@H]1(/C=C/C(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=349.2020 COLLISION_ENERGY=30 RTINSECONDS=10.04 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=97 50.409149169922 3708.1062011719 51.356437683105 3230.5080566406 51.907512664795 3796.0993652344 54.726345062256 3503.1567382812 56.963706970215 3420.8762207031 57.034122467041 13385.984375 58.821353912354 4077.3698730469 59.013389587402 16462.298828125 59.975399017334 3280.0190429688 61.061714172363 3029.4907226562 61.590461730957 3731.7868652344 61.774238586426 3385.3818359375 62.667957305908 3814.5830078125 67.035369873047 4427.6870117188 72.182350158691 3857.8098144531 72.489967346191 3191.9577636719 73.906761169434 3974.6762695312 79.464935302734 3197.580078125 83.050010681152 3987.9111328125 90.185997009277 3619.6457519531 92.474273681641 4464.9521484375 95.00927734375 3462.4897460938 95.050148010254 14710.633789062 95.425651550293 3527.1882324219 97.80606842041 3444.5354003906 100.04524230957 3430.7768554688 102.29232788086 5988.2368164062 103.669090271 3773.203125 106.04504394531 3724.5104980469 107.05017089844 10078.045898438 108.02136993408 4520.2524414062 109.02939605713 4799.3413085938 109.06571960449 19429.04296875 113.09706115723 256104.859375 115.076171875 3411.7097167969 115.478515625 3564.3532714844 121.06586456299 4257.4619140625 123.04500579834 6240.0727539062 127.11264038086 11909.3125 135.08161926269 4531.4262695312 137.06030273438 4488.4775390625 139.11260986328 5212.7055664062 141.09216308594 11379.819335938 145.06576538086 5212.7231445312 147.08160400391 3627.8498535156 151.5859375 3720.5698242188 159.08145141602 7089.224609375 161.09701538086 170385.8125 162.37654113769 3864.0637207031 163.11276245117 12506.313476562 171.11793518066 3886.1657714844 173.0969543457 118886.9140625 179.10766601562 17585.619140625 179.14390563965 27546.2421875 187.11277770996 11200.4453125 189.12831115723 72081.3203125 190.69137573242 3921.3693847656 191.10754394531 39160.1953125 202.09980773926 50058.828125 204.11547851562 21624.390625 205.08660888672 22381.56640625 205.12316894531 6719.017578125 205.15989685059 5209.939453125 206.13119506836 41881.6640625 207.1025390625 22268.29296875 207.13900756836 5126.7587890625 211.13421630859 4880.9682617188 215.10749816894 9851.837890625 216.11531066894 25845.974609375 217.08688354492 25582.537109375 219.13900756836 4974.9873046875 220.27932739258 3669.5793457031 221.11770629883 5420.7490234375 222.12561035156 6955.4975585938 223.09733581543 108898.984375 223.13377380371 51353.29296875 232.14677429199 18186.966796875 233.11822509766 34271.56640625 233.15463256836 18264.3671875 235.09733581543 105643.2421875 235.13380432129 4216.9145507812 240.91101074219 3809.3745117188 251.12870788574 49160.171875 259.1701965332 3653.0981445312 269.19091796875 27575.802734375 274.12033081055 3860.3454589844 279.1965637207 5488.5478515625 287.20150756836 135927.734375 288.99145507812 4569.6606445312 289.1806640625 6819.3735351562 302.83157348633 5383.9731445312 303.19647216797 4550.1518554688 305.17572021484 8340.8671875 313.18060302734 34671.78125 331.19125366211 112721.4296875 349.20181274414 84143.7578125 373.51644897461 3851.2336425781 END IONS BEGIN IONS SPECTRUMID=1210 NAME=20-hydroxy LTB4 (LMFA03020018) SMILES=C([C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCCO FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=30 RTINSECONDS=7 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=46 50.354518890381 4026.8681640625 57.034076690674 17836.625 59.013423919678 231568.53125 61.850322723389 4114.7729492188 67.14786529541 4308.3896484375 69.034210205078 21460.947265625 71.013580322266 119482.2265625 83.049812316895 10609.797851562 85.065536499023 5666.3764648438 93.03441619873 13333.388671875 107.05011749268 8463.970703125 109.0655670166 24974.994140625 111.04473876953 7269.5375976562 111.2647857666 4653.9541015625 113.02423095703 11828.920898438 115.03949737549 13308.438476562 115.48791503906 4709.1723632812 121.06552886963 5146.8359375 123.08123016357 59225.984375 129.05560302734 91515.4921875 133.10212707519 6313.2241210938 135.08145141602 29329.8828125 141.05567932129 10341.423828125 151.11267089844 59657.8125 153.05520629883 7465.84375 155.0715637207 8869.25 161.09675598144 18814.05859375 161.13143920898 5132.255859375 177.09194946289 16620.22265625 179.07160949707 10483.0078125 181.08702087402 15184.545898438 189.16450500488 7095.580078125 192.95899963379 11213.961914062 195.10247802734 279867.03125 196.10423278809 4834.9287109375 205.08639526367 8305.75390625 219.17495727539 14090.676757812 221.15202331543 4532.9086914062 261.18591308594 11674.544921875 271.20648193359 7008.4106445312 273.18655395508 4802.2900390625 289.21835327148 11716.721679688 302.81817626953 6524.3994140625 315.19592285156 13354.6796875 333.20672607422 73741.6953125 351.21783447266 109635.5234375 END IONS BEGIN IONS SPECTRUMID=1181 NAME=15-keto-PGF2alpha (LMFA03010026) SMILES=[C@H]1(/C=C/C(=O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=30 RTINSECONDS=9.69 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=65 52.413429260254 2185.9477539062 52.844738006592 2070.0881347656 57.034172058105 2102.9907226562 59.013401031494 8611.9296875 59.199256896973 2161.5737304688 59.444763183594 1977.4555664062 59.852787017822 2011.0753173828 62.6328125 2563.7609863281 67.022605895996 2055.1354980469 68.259971618652 2592.0012207031 79.22679901123 2141.9279785156 95.964225769043 2718.8845214844 110.42678833008 2203.1743164062 113.0970993042 47283.75 113.66233825684 2325.9462890625 119.08647918701 13143.923828125 126.09911346435 2172.6889648438 126.66156005859 1943.8186035156 131.38568115234 2379.0043945312 133.10200500488 3128.1870117188 145.10214233398 9296.1884765625 146.07048034668 2133.9663085938 147.11785888672 5058.771484375 151.16204833984 2071.595703125 157.10224914551 6583.9057617188 163.11262512207 6250.671875 169.08668518066 9198.083984375 173.13334655762 30101.57421875 174.92108154297 2978.7426757812 175.11274719238 5344.7216796875 177.09178161621 3036.5031738281 180.1155090332 4132.7026367188 180.19758605957 2046.3216552734 189.12829589844 4275.1381835938 191.10763549805 75099.4921875 191.14381408691 6489.90234375 192.95840454102 11017.874023438 193.08688354492 5392.4770507812 194.45181274414 2310.4680175781 201.09216308594 20443.0546875 207.13871765137 9746.529296875 209.11798095703 8433.7265625 217.12321472168 82242.421875 217.15956115723 5769.4560546875 219.1025390625 131975.375 235.12763977051 3239.7661132812 235.13383483887 33563.39453125 245.19087219238 5900.8544921875 247.27575683594 2537.8723144531 253.19602966309 4765.7172851562 271.20654296875 29544.74609375 273.18579101562 3534.3837890625 279.19638061523 19292.658203125 289.18084716797 151673.21875 290.98828125 2413.4538574219 297.18566894531 10408.678710938 302.83529663086 6773.6708984375 305.21197509766 8376.1181640625 307.19201660156 2966.91796875 315.19631958008 138222.671875 316.19931030273 3942.8544921875 333.20687866211 13464.689453125 347.8883972168 2366.51171875 354.2307434082 2293.5512695312 366.56021118164 2303.4299316406 END IONS BEGIN IONS SPECTRUMID=1182 NAME=8-iso-15-keto-PGF2alpha (LMFA03110005) SMILES=[C@H]1(/C=C/C(=O)CCCCC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=30 RTINSECONDS=8.68 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=39 57.033771514893 6184.5830078125 59.013339996338 20852.794921875 67.111213684082 4774.177734375 91.054916381836 7956.80859375 113.09713745117 98917.8203125 119.08628845215 39140.41796875 145.10231018066 27122.583984375 157.10197448731 29969.0625 163.11248779297 9237.7275390625 169.08694458008 17785.06640625 173.13314819336 88865.3671875 175.11271667481 10347.58203125 177.09222412109 11654.427734375 189.12844848633 9988.8857421875 191.10760498047 102289.6171875 191.14593505859 5978.03515625 192.95841979981 15181.7890625 199.11315917969 8951.8359375 201.09184265137 21659.404296875 207.13848876953 13007.961914062 209.11833190918 16878.265625 215.70712280273 6528.1333007812 217.12333679199 265032.625 217.16036987305 14745.965820312 219.10246276856 232793.09375 235.13298034668 54452.44140625 245.19050598144 12526.587890625 253.19619750977 8254.0029296875 271.20642089844 61254.19921875 273.1867980957 12442.069335938 279.19729614258 27408.53125 289.1809387207 286901.59375 290.18435668945 6356.5239257812 297.18695068359 13597.9296875 305.21212768555 13118.040039062 315.19638061523 491274.375 316.19915771484 12993.823242188 333.20626831055 28620.962890625 351.08837890625 8179.69921875 END IONS BEGIN IONS SPECTRUMID=1183 NAME=15-Oxo-ETE (LMFA03060051) SMILES=C(/C/C=C\C=C\C(=O)CCCCC)=C/C/C=C\CCCC(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=30 RTINSECONDS=21.63 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=84 50 7751200000000 52 9274480000000 57 341415000000 57 843147000000 59 134506000000 59 8490910000000 64 8190540000000 67 550995000000 67 7408680000000 70 3620680000000 73 8994140625 75 809944000000 79 3909760000000 81 8828280000000 81 8841930000000 83 500336000000 83 1528170000000 86 2990880000000 93 708313000000 97 659866000000 102 283363000000 104 604134000000 107 86585998535 113 97145080566 115 21263122559 115 467545000000 118 780945000000 119 86563110352 121 102272000000 122 291786000000 122 351654000000 131 37565612793 131 378754000000 133 102341000000 139 112778000000 147 117874000000 149 97518920898 151 112854000000 153 128403000000 153 19677734375 157 950134000000 159 117889000000 161 986557000000 163 76431274414 163 112640000000 165 128387000000 167 107895000000 169 905411000000 173 97305297852 175 149323000000 176 242905000000 177 92147827148 179 143936000000 191 107758000000 191 144150000000 193 580048000000 201 128708000000 203 107697000000 204 780334000000 208 979187000000 210 462860000000 212 303314000000 219 139053000000 219 175568000000 222 635986000000 222 83935546875 239 165268000000 241 806534000000 242 224228000000 245 191193000000 248 995575000000 255 211655000000 256 984772000000 263 7421875 273 222565000000 276 990570000000 296 996613000000 297 15960693359 299 201599000000 302 707916000000 302 839325000000 316 983856000000 317 2746582031 317 212097000000 END IONS BEGIN IONS SPECTRUMID=1184 NAME=16(17)-EpDPE (LMFA04000037) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30 RTINSECONDS=23.2 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=77 51.20517349 4287.46875 52.79491043 4199.459961 56.12188339 4385.002441 56.50443649 4965.680664 57.03406525 9759.667969 59.01333618 84765.73438 60.47337723 4144.112305 62.81727219 4311.956543 65.04456329 4526.549805 66.64362335 5134.81543 69.03418732 9013.74707 71.0134964 5906.135742 72.12909698 4721.598633 73.89993286 5913.458496 77.03491974 4638.026855 81.88404846 6353.845703 83.0499649 9039.476563 86.49469757 5176.003906 91.04282379 4619.90918 91.23392487 5530.642578 91.23538971 6724.35498 95.04999542 14687.11523 97.06575012 8778.25 102.2834167 5354.120605 107.0864334 15933.54395 109.0656738 16291.68359 111.0812836 36462.75781 111.4043121 4403.17041 115.4688797 5201.153809 115.7888947 4542.46875 119.0864487 8185.728027 121.0656586 34853.80859 121.1021194 14418.77148 122.9622574 4530.86377 123.0812225 7101.391602 125.0969543 15233.80957 128.8318939 4923.991699 131.3785553 6657.236328 133.101944 14132.87598 135.1177979 15240.32129 137.0967407 10170.17969 147.0811768 18898.88281 147.1175842 28824.82813 149.1335602 6940.071289 151.1126251 6895.774902 161.1333923 8638.765625 173.1332245 23140.1543 175.1489258 5540.543945 189.164566 25048.56055 201.164505 41193.34375 219.138855 6278.84375 227.1805267 5600.768066 229.1591949 11266.68555 231.1388397 6443.035156 233.1542358 49863.08594 245.1546326 11280.19824 247.1699066 16210.01074 255.138504 7640.058594 261.149292 7448.844727 273.1495667 6595.120117 274.1575623 13066.12793 281.116333 5759.375977 281.2268982 34044.14844 282.999054 6533.059082 295.2338867 5245.900391 299.2375793 15520.25977 301.3186646 4712.807617 302.9858093 13346.8125 303.0061646 5763.486816 306.9978333 5491.833984 316.7201843 4815.396484 316.7340088 4797.840332 322.9930115 5331.078125 325.2165222 23834.1582 342.9807434 9046.818359 342.9985352 5052.970703 343.2268066 44076.73828 END IONS BEGIN IONS SPECTRUMID=1185 NAME=16,17-DiHDPE (LMFA04000042) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/b7-5-,8-6-,13-11-,14-3-,15-12- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=30 RTINSECONDS=17.14 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=96 51.03418732 2261.298584 51.9817543 2199.712646 52.09762573 2251.899902 52.32677841 2117.123779 55.14484406 2281.56665 57.03421021 2926.901611 58.00560379 36680.25 58.73690033 2218.900391 59.01267242 2968.858643 59.01343536 47521.51953 61.98807144 2360.182861 67.44790649 2772.08252 71.01356506 6786.312012 73.0292511 66582.20313 73.45207214 2293.824219 77.39183044 2358.946777 81.89215088 2741.468506 83.05014038 6624.208008 85.02928925 3065.886963 87.02024078 2641.688721 91.24301147 2661.796631 94.48090363 2442.48584 97.06576538 3446.267334 99.08148956 5668.367676 102.0299911 2226.633301 107.0865021 9455.375977 109.0658417 11378.87695 110.0373993 2648.11792 111.0137939 2477.80835 111.0816345 4558.643066 117.0045395 2693.602783 119.0864334 3434.177734 121.0657883 4959.248535 121.1022873 12108.36523 123.0814514 4379.520508 125.0606766 4286.375 127.0763779 46714.3125 127.4980011 2337.600098 135.1178894 26626.54492 137.0968781 4443.245117 147.0811615 2911.152344 147.1177521 4583.594238 160.3022461 2558.922363 161.1334381 15629.7373 163.0763855 9967.860352 165.1828918 2205.36377 166.6919098 2415.973145 173.1331177 3560.323975 174.9924164 3815.323975 177.0919342 4334.995605 185.8610077 2574.397949 189.1648102 79512.91406 191.1439056 3006.199951 201.1649323 7429.246582 202.9871063 6890.966797 203.0231476 5172.261719 205.1231384 4501.844238 207.1388702 3645.246582 215.1438904 7230.060547 217.0027008 9787.6875 217.1239471 3044.145996 217.1592407 6423.209961 219.1392059 4828.572754 229.1596527 23085.5293 233.1546783 214040.6094 234.1578827 2865.254395 235.1702271 2730.403564 245.1545868 10678.02637 246.9593964 2723.080566 247.1701355 10599.37695 255.1395264 3010.416992 261.149353 4642.248535 263.1651306 14162.70703 273.1496582 11981.0293 274.1572876 10496.85352 279.1875 6104.160645 280.9838257 2635.753418 281.2275696 9093.900391 291.1600952 12585.18945 299.2379456 5861.855469 300.990448 12411.7002 301.1694641 9234.353516 319.9217224 2654.975586 320.085022 2699.919678 320.9788818 3072.047852 320.9964294 8545.857422 325.2175293 5854.541992 335.3297424 2371.397217 340.9838867 6689.527832 341.0031738 8666.192383 343.2275696 11093.33203 360.9721985 2968.4104 360.9907837 8248.675781 361.009491 7824.144531 361.2385559 45930.16797 372.3057861 3087.62207 END IONS BEGIN IONS SPECTRUMID=1211 NAME=20-hydroxy-PGE2 (LMFA03010014) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCCO)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O6 INCHI=InChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-17,19,21-22,24H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=367.2126 COLLISION_ENERGY=30 RTINSECONDS=4.03 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=87 55.883335113525 897.00732421875 56.806129455566 1007.6709594727 59.013412475586 4059.4353027344 65.841300964355 823.90795898438 67.034309387207 804.68835449219 70.081481933594 863.21795654297 81.894844055176 840.384765625 82.062042236328 798.51629638672 83.049949645996 1364.6593017578 83.062034606934 891.72546386719 85.099548339844 920.46398925781 90.528671264648 812.26629638672 93.006629943848 853.7265625 95.050148010254 1895.1990966797 95.619728088379 829.22650146484 107.02529144287 802.74560546875 107.05023193359 1576.6076660156 109.0657119751 6768.3002929688 115.4832611084 1047.0255126953 117.84213256836 824.76556396484 118.64035797119 903.42364501953 121.06579589844 1107.6099853516 129.09208679199 6337.353515625 129.88610839844 919.32568359375 135.08135986328 4428.5903320312 137.0969543457 1218.173828125 138.5989074707 885.01965332031 142.06623840332 916.65313720703 159.08151245117 1932.7170410156 161.09698486328 1836.7166748047 163.11279296875 2735.1655273438 168.73663330078 883.60662841797 169.03480529785 1052.5754394531 169.18528747559 961.08428955078 171.11761474609 1131.6597900391 173.09706115723 1251.634765625 174.10481262207 3664.7358398438 174.81158447266 841.67803955078 175.11262512207 25474.64453125 177.1282043457 2343.8186035156 183.10203552246 975.12921142578 186.10453796387 1169.3798828125 187.11291503906 3209.9592285156 189.12831115723 67164.4453125 191.16590881348 888.6728515625 192.95854187012 2497.2209472656 201.12850952148 1498.3442382812 202.98712158203 5075.5234375 203.02297973633 2137.9035644531 204.11570739746 1615.8283691406 207.10231018066 5252.2250976562 208.93104553223 1904.7536621094 217.00289916992 3256.5700683594 217.12327575684 955.79675292969 220.11047363281 1894.9792480469 221.11801147461 2470.9226074219 222.12582397461 3650.7570800781 226.93130493164 1170.1661376953 231.10208129883 1008.428527832 233.11813354492 4960.8725585938 233.15463256836 4117.8671875 235.13374328613 10327.294921875 237.96115112305 953.70599365234 245.15444946289 1629.1713867188 247.78079223633 855.73480224609 257.19097900391 6219.515625 259.17050170898 1215.5494384766 269.19094848633 13141.70703125 271.17053222656 1257.8835449219 282.88885498047 2139.4221191406 284.99508666992 3424.0249023438 285.18649291992 1535.6469726562 287.20147705078 103761.0390625 295.17016601562 1134.228515625 301.18072509766 3945.5922851562 302.83453369141 2954.3171386719 305.2116394043 1359.2719726562 313.1806640625 6865.0424804688 317.43597412109 977.92407226562 324.90014648438 1525.1545410156 325.92529296875 1131.1712646484 331.19134521484 27661.4609375 335.86856079102 834.44128417969 343.84414672852 876.32769775391 349.20175170898 27761.3984375 362.50396728516 1015.3783569336 394.97805786133 1028.4923095703 END IONS BEGIN IONS SPECTRUMID=1212 NAME=22-HDHA (LMFA01050604) SMILES=C(=C/C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO)/CCC(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30 RTINSECONDS=20 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=82 57.67858505249 1991.4228515625 59.012699127197 2543.6633300781 59.013431549072 33737.46484375 62.055950164795 2016.0850830078 63.672859191895 2012.0555419922 65.039176940918 1780.3741455078 66.20613861084 1693.1940917969 67.63599395752 1609.8107910156 68.438827514648 1741.2513427734 69.034233093262 3787.1767578125 71.013610839844 3163.9360351562 71.399429321289 1600.4927978516 75.513290405273 1886.8065185547 83.050071716309 2624.5874023438 83.251678466797 1662.4926757812 87.133415222168 1953.3123779297 87.629402160645 1722.8995361328 93.070899963379 4554.5668945312 94.068710327148 1717.6737060547 95.049980163574 2256.77734375 99.104545593262 1757.0347900391 105.07081604004 3155.7548828125 107.08654785156 10737.14453125 114.93604278565 1915.2302246094 115.48407745361 2091.5893554688 119.08650207519 4703.6958007812 121.1022644043 8630.03125 121.73845672607 1801.0161132812 127.07612609863 2775.9365234375 133.10217285156 7764.4150390625 135.11781311035 8528.279296875 135.17419433594 1964.6531982422 141.09176635742 1678.5588378906 147.11779785156 5690.6708984375 149.13327026367 2483.7446289062 159.11767578125 5152.5200195312 161.13348388672 4948.3559570312 162.09431457519 2580.9318847656 163.07641601562 2102.5600585938 173.13336181641 4456.2456054688 175.14901733398 5848.3920898438 178.95989990234 5633.1401367188 185.15428161621 3225.5419921875 189.1282043457 1636.3521728516 189.16479492188 2879.5656738281 194.97355651856 2667.9772949219 196.97155761719 2288.5061035156 201.02560424805 5756.9633789062 201.16493225098 2966.4982910156 215.18034362793 8485.060546875 217.31201171875 1735.2938232422 227.18043518066 5298.3203125 235.17047119141 2629.1015625 238.99385070801 2461.3090820312 245.19087219238 2754.7060546875 253.47598266602 2200.0283203125 255.00483703613 2147.0463867188 256.98400878906 2231.9982910156 262.99359130859 4544.8432617188 269.22747802734 34041.37890625 274.9938659668 2129.05859375 281.22735595703 19362.802734375 282.98208618164 2160.0483398438 282.99945068359 9152.1630859375 294.98080444336 2603.0478515625 299.23803710938 12936.889648438 301.13323974609 4783.888671875 302.83377075195 3866.6804199219 302.98629760742 12636.817382812 303.00549316406 5209.74609375 313.21691894531 12847.473632812 315.23266601562 3234.796875 322.9755859375 5515.9028320312 322.99237060547 12738.099609375 323.01205444336 5318.7255859375 325.21731567383 11655.663085938 342.98132324219 8601.85546875 343.00039672852 6582.1752929688 343.01843261719 4845.4604492188 343.14349365234 6451.8022460938 343.22772216797 26642.908203125 360.64105224609 2026.3970947266 END IONS BEGIN IONS SPECTRUMID=1213 NAME=(+/-)4-F4t-NeuroP (LMFA04010524) SMILES=C(CCC(O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O5 INCHI=InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17?,18-,19+,20-,21+/m1/s1 ADDUCT=[M-H]- PEPMASS=377.2333 COLLISION_ENERGY=30 RTINSECONDS=9.8 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=91 52.2905426 1400.98999 53.35694504 1510.732056 53.97551727 1432.118408 54.41952896 1672.974121 55.72335434 1738.589111 55.88580704 2049.494141 57.03413773 3084.913574 59.01340866 3646.225586 61.987957 2568.184326 65.66553497 1561.472168 69.03432465 5312.12207 71.01356506 14176.26855 71.04998016 12028.4541 73.0292511 1688.376221 83.35638428 2070.061768 83.9367981 1472.187378 91.24536133 1873.399048 93.72856903 1489.583862 95.05007935 3841.941895 97.06594086 2131.097656 99.05789185 1707.915161 101.0243988 170612.9688 104.8264465 1564.75708 109.0657883 2270.711426 112.4822006 1456.264404 115.0399551 9189.723633 115.4817657 1825.747925 119.7117996 1765.939331 120.7670975 1478.484253 121.0657883 3732.010742 121.0930023 1497.698486 121.102272 3140.046143 123.081398 12749.36914 125.0970459 1763.194336 125.3631516 1536.637451 131.0863647 2141.233398 131.3278351 1578.183716 133.1021423 4603.425293 135.1178741 34830.63281 137.0970306 3313.629395 137.1336975 1741.91272 147.0813751 2924.138672 148.0895081 2462.77832 149.0971069 9293.959961 149.133667 3207.873535 150.8354492 1589.137329 154.2059021 1660.182617 156.5072327 1542.216187 163.1128235 2664.612305 185.0816498 2357.745605 187.149292 2562.679199 189.164978 4598.446777 191.144104 3737.099854 201.0256653 2763.690674 207.3380737 1570.181152 213.1650238 2869.709473 215.1803589 3795.849854 217.0029144 4858.754395 217.1596527 27293.0625 218.0061646 1627.619629 218.9994507 1731.653687 219.0072784 5119.491699 231.1755829 10773.16992 237.2076111 1623.75 239.1806946 2857.848389 241.1959381 3795.39502 243.1753387 20172.16211 243.2120819 9308.044922 246.4015961 1700.648926 253.1963348 7760.433105 257.1912231 10925.96484 263.1879578 1593.419434 269.1912231 2138.509521 271.2068481 61125.90234 279.2119446 11526.20117 281.5033569 1668.636719 287.2017517 11580.66895 287.9718628 1734.016357 289.2168579 2725.996094 297.1861572 3293.348389 297.2223206 27185.31836 305.2121582 7225.091797 315.1963501 11108.21582 323.2012634 2933.913086 333.2073364 30177.75781 341.2119446 8802.477539 341.2728271 1641.122803 358.3752747 2024.075928 359.2225952 16655.08008 361.1009521 1879.34375 377.2332764 67693.125 END IONS BEGIN IONS SPECTRUMID=1214 NAME=(+/-)-4-HDoHE (LMFA04000024) SMILES=C(CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30 RTINSECONDS=22.72 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=88 50.54095459 2848.533447 50.64451218 2577.859131 51.7587471 2757.848633 55.01837158 3367.52002 56.08241272 2625.441895 56.5408287 3079.280273 56.92567062 2858.272705 57.03410339 13483.80859 59.01327515 7211.694824 65.08159637 3161.339844 69.03417206 10073.01953 70.55234528 2791.813477 71.04985809 182484.4219 71.87982178 2691.661865 72.47338104 2569.088867 72.99334717 2496.319824 75.03011322 2754.637207 76.0322113 3508.982178 78.07133484 3211.752197 79.22188568 2780.343506 79.79718781 3171.7229 81.51696014 3252.714111 83.04993439 23439.55078 86.55136108 3078.246826 86.82605743 2877.655029 91.23409271 3854.897217 93.07081604 7341.887207 97.02934265 13001.56543 97.06574249 25527.69727 99.00850677 3764.176514 101.0242386 433136.875 101.9252625 2850.416504 102.2370758 2997.758301 103.6335907 2839.674316 107.0865097 12993.07031 115.0398026 118318.0547 115.4653778 4006.537109 115.4692917 3803.637451 116.5121155 3022.375244 119.0864487 4892.449219 121.1020355 23945.83398 123.0813293 8494.138672 123.3433762 3114.390869 123.8833923 2895.959961 127.0398788 9545.258789 131.0862427 3312.966797 133.1019897 72462.94531 133.8761902 2775.69458 135.1176758 29663.50781 137.0969849 5485.804199 139.1376343 3403.190186 147.1177216 8859.645508 149.133316 8466.661133 153.3140564 3005.610107 159.8928223 3129.120361 161.1333618 8675.462891 164.5530243 3315.782227 165.2179871 2983 171.0786896 3109.269287 173.1332245 24324.19727 173.9873199 3579.566162 175.1490631 7698.494141 215.1801147 14366.73242 217.030304 2901.893799 227.1800842 5232.462402 229.8428802 3465.420166 233.8721161 3283.865479 241.1957397 14901.94824 243.2112579 4415.047363 248.030014 2946.835938 255.7469788 3223.62085 262.993042 5256.627441 281.2270203 37369.29297 282.9806824 4165.586426 282.9996948 12775.27148 299.2373962 18351.69336 300.6920471 3242.166016 302.9863892 13154.52539 303.0057983 8766.089844 322.9761963 3420.752686 322.9926453 11389.05371 323.0126953 5106.098633 325.2167969 19642.67188 342.9810181 8980.65918 343.0006409 5323.134766 343.0186768 5361.082031 343.2270508 17107.62109 359.5106506 3256.419922 END IONS BEGIN IONS SPECTRUMID=1215 NAME=8,12-iso-iPF2alpha-VI (LMFA03110354) SMILES=C(CCCC(O)/C=C/[C@H]1[C@@H](O)C[C@@H](O)[C@H]1C/C=C\CCCCC)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=30 RTINSECONDS=10.58 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=95 55.886417388916 2222.4375 57.034065246582 2325.4113769531 57.335334777832 2659.5380859375 59.012668609619 4338.3715820312 59.01346206665 42200.86328125 59.951679229736 2232.4807128906 60.608379364014 2276.9235839844 61.280990600586 2274.9011230469 61.444404602051 2412.9731445312 63.108139038086 1906.7236328125 63.248767852783 2573.0993652344 63.674438476562 2918.0485839844 65.50390625 2485.7802734375 69.034286499023 7251.3984375 70.022003173828 2417.3295898438 71.013610839844 24674.447265625 71.793350219727 2723.0705566406 73.909568786621 2818.0744628906 74.821441650391 2379.3566894531 75.274772644043 2362.6684570312 75.677276611328 2081.388671875 79.566864013672 2396.177734375 80.000511169434 2306.7763671875 83.049949645996 2662.2866210938 83.283233642578 2247.1547851562 85.226943969727 2315.4099121094 86.040885925293 2225.3200683594 91.246612548828 2833.3911132812 91.533988952637 2331.2536621094 102.2964553833 3839.7470703125 108.05805206299 3006.1296386719 109.06569671631 3878.7734375 113.01997375488 2457.8625488281 113.02420806885 2933.4250488281 115.04000091553 373388.9375 115.4842300415 3978.8972167969 120.22068023682 2512.4272460938 121.06562042236 2601.7495117188 129.05564880371 8669.9306640625 129.1262512207 2895.7341308594 141.05567932129 2749.8779296875 153.1286315918 7486.5747070312 161.09721374512 2444.0854492188 162.10498046875 4238.69921875 167.14414978027 3092.8642578125 167.40351867676 2505.8269042969 174.93357849121 2784.912109375 175.14920043945 5879.9296875 176.86854553223 2702.4309082031 176.98785400391 3543.0231933594 179.14347839356 2891.0998535156 192.41000366211 2179.3215332031 193.15966796875 26870.810546875 194.95571899414 3082.7712402344 195.60548400879 2362.6589355469 201.16485595703 29524.3828125 202.83338928223 2341.6726074219 203.1803894043 5879.19140625 205.15986633301 2672.3518066406 205.30186462402 2492.0629882812 207.96806335449 2716.3369140625 217.19625854492 7966.4643554688 219.17533874512 84553.4296875 227.18046569824 4009.3723144531 228.14796447754 2308.6916503906 229.19616699219 6411.6997070312 239.59230041504 2600.76171875 245.19123840332 4772.2250976562 247.20672607422 62610.03515625 255.21194458008 39310.33984375 261.18588256836 3759.73828125 263.20175170898 27829.5078125 265.21759033203 4719.5698242188 267.63653564453 2431.2016601562 267.9931640625 2583.9855957031 268.90643310547 4456.0493164062 269.69305419922 2403.2666015625 272.97967529297 2745.2348632812 273.18634033203 14881.701171875 273.22250366211 98111.8203125 273.31594848633 2361.2158203125 281.2126159668 5725.6796875 289.21716308594 13247.853515625 291.19671630859 113530.9609375 299.20172119141 52665.453125 309.01068115234 3565.3449707031 309.20724487305 223270.203125 310.21078491211 5013.2241210938 310.90780639648 2402.970703125 310.91622924805 12956.407226562 317.21212768555 98039.703125 318.21676635742 3601.4006347656 335.2229309082 118193.0390625 353.23345947266 369562.1875 354.23663330078 6266.1625976562 END IONS BEGIN IONS SPECTRUMID=1216 NAME=(+/-) 5-iPF2alpha-VI (LMFA03110011) SMILES=C(CCCC(O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CCCCC)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=30 RTINSECONDS=8.55 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=81 51.754528045654 2218.1525878906 53.321918487549 2132.8994140625 55.144771575928 2056.6420898438 57.034236907959 3894.4877929688 59.012798309326 3539.5363769531 59.01347732544 56083.5078125 64.771110534668 2444.1362304688 65.267311096191 2668.8137207031 67.788673400879 2093.736328125 69.034339904785 4606.970703125 71.013595581055 39925.16015625 71.049934387207 2257.1218261719 72.611640930176 2353.4685058594 73.699752807617 2294.3647460938 81.889099121094 2710.7878417969 83.039344787598 2001.9187011719 83.504035949707 2150.8190917969 85.065895080566 3063.5576171875 85.335609436035 2254.7604980469 85.35417175293 1988.1910400391 91.240928649902 2469.0432128906 95.57723236084 2695.3664550781 97.376342773438 2364.3449707031 98.123886108398 2456.0649414062 108.05810546875 7194.6381835938 109.06582641602 3557.1127929688 113.02436065674 2775.5454101562 114.11518859863 2203.7565917969 115.0400314331 336423.96875 115.47769927978 2248.3571777344 126.97669219971 2387.0026855469 129.05570983887 9281.8095703125 146.80648803711 2187.5832519531 153.12852478027 6815.7885742188 158.48715209961 2287.3662109375 161.09733581543 3123.6958007812 175.14926147461 6114.4467773438 176.98829650879 4069.8937988281 177.16488647461 2239.4348144531 179.14402770996 3693.4165039062 193.15972900391 26325.82421875 194.92817687988 5896.349609375 194.9557800293 3218.1020507812 198.52769470215 2618.2297363281 201.1650390625 21960.66796875 203.18070983887 4086.9016113281 205.15957641602 4675.6376953125 207.96762084961 5991.5502929688 217.19633483887 7998.287109375 219.17543029785 69556.2421875 229.19641113281 7714.9926757812 245.19129943848 6781.9653320312 247.20680236816 70934.96875 255.2119140625 40468.828125 261.18637084961 3339.8620605469 263.20166015625 50337.8359375 263.20938110352 3134.6755371094 265.21771240234 4660.71484375 268.90600585938 4195.1264648438 273.1862487793 18396.478515625 273.22253417969 81960.953125 274.61666870117 3277.9028320312 279.19696044922 2568.3642578125 281.21194458008 3399.2946777344 289.21737670898 10712.942382812 289.69631958008 2413.9011230469 291.19674682617 110461.8203125 293.00482177734 2796.62890625 293.10092163086 5355.0219726562 299.20169067383 48628.76953125 309.20727539062 128936.453125 310.90728759766 4261.3686523438 310.91647338867 26780.099609375 311.68170166016 2424.4372558594 317.2014465332 3070.4213867188 317.2121887207 80953.453125 335.22299194336 149456.140625 346.92495727539 2475.7204589844 353.23352050781 304184.1875 354.23739624023 7193.6274414062 374.24069213867 2516.1955566406 END IONS BEGIN IONS SPECTRUMID=1186 NAME=16-B1-PhytoP (LMFA02030004) SMILES=C(CCCCCCCC1C(=O)CCC=1/C=C/[C@@H](O)CC)(=O)O FORMULA=C18H28O4 INCHI=InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 ADDUCT=[M-H]- PEPMASS=307.1915 COLLISION_ENERGY=30 RTINSECONDS=8.74 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=61 51.33316803 2230.618164 51.7156601 2293.271973 56.50489044 2855.085938 59.01337814 5795.590332 63.95801926 2448.533691 66.41236115 2216.351318 67.1733017 2753.974609 71.04995728 298222.375 79.63568878 2503.481445 84.3287735 2854.422363 90.45612335 2496.536377 91.24993896 2315.880371 91.25188446 3865.39502 95.0501709 13146.80273 96.59898376 2437.072998 97.06591034 7309.826172 98.28044891 2503.322021 102.3028793 3473.320068 106.1462708 2682.199463 109.0656586 3020.864258 112.7310638 2410.133301 114.1897888 2431.020752 118.5132828 2704.911621 123.0813141 3047.691406 131.4037323 3176.774414 131.4579315 2628.5979 142.7339478 3032.958496 150.8453674 2685.372314 164.0842285 4029.355469 166.765152 2720.594238 168.3791962 2428.332031 173.3942871 2644.357422 175.1126251 3335.200684 176.7534332 2469.435059 177.6925812 2430.976074 179.1434174 2493.372314 191.1440125 26483.57813 199.1338654 143308.4063 200.9206848 2976.461426 211.1338196 42160.05078 217.1235046 4517.664551 223.1338959 327030.25 233.1549072 4333.992676 235.1338654 649539.5 236.1373901 12761.69434 245.1909332 14240.00488 249.1494751 9228.108398 251.1652527 3187.595703 256.9229736 2842.876709 266.988678 3338.979736 267.5525818 2927.575684 271.1705017 3797.194336 272.9993286 2648.14502 274.8685608 2965.3396 286.9952087 2918.813965 289.1808472 205862.5938 290.1838684 2820.515869 302.8364258 5370.800293 307.1914063 643656.875 308.1941528 12074.01172 327.3255005 2923.862305 END IONS BEGIN IONS SPECTRUMID=1187 NAME=(+/-)-16-HDoHE (LMFA04000031) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30 RTINSECONDS=21.1 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=86 57.03417206 12949.01855 59.01263428 5610.899414 59.01344299 58831.20313 63.6472702 3016.798096 67.79227448 3003.195801 67.83370209 2676.921143 68.46867371 2702.125 68.69771576 2350.31665 69.03443146 5129.51709 71.0135498 5572.803223 75.66679382 2560.04541 77.74032593 2668.080811 79.79679108 3032.557617 83.05014038 4873.008301 83.56536102 2385.246094 99.05084991 2505.997314 102.29245 4078.999023 102.2969513 3238.446045 105.0709381 3245.768799 107.0866928 8098.198242 108.6794205 2747.067383 109.0658493 11757.52734 110.0033035 2540.778076 110.0746002 2911.242188 111.0815048 11105.27051 119.0866241 3739.414307 121.1023026 8600.226563 123.0815659 10664.90918 125.0971756 24663.15234 126.1130295 2663.603516 128.9880066 2735.891357 131.3926392 2613.126221 133.1022034 6351.098145 135.1179504 26841.17383 147.1180573 3000.87207 150.8313141 2755.988525 151.1129913 5811.383301 152.0842743 2985.124268 159.1179199 4718.27002 161.1336212 15354.22754 163.0765533 7475.822266 163.1493378 2819.378174 168.3309021 2798.54541 173.1333923 5002.560059 175.8638153 2589.918457 177.0922241 4939.757324 178.960022 6660.08252 179.1076965 5458.549805 181.123291 2986.702637 186.2069855 2541.07373 187.149353 4179.905762 189.1647949 84988.89844 197.1344757 2566.910645 201.0032501 2549.521484 201.0256042 10731.17871 205.1233673 3777.027832 207.1391754 3453.89624 215.1441345 10998.88184 223.275177 2602.502197 223.7839203 3069.241455 233.1547241 150716.5938 235.1702881 3472.997803 238.6594238 2555.151855 243.1755829 3540.588135 247.0009308 2507.328369 255.2128296 2792.644043 255.8210907 2650.858154 256.9855957 2820.609375 261.1498718 11114.85254 262.9944458 2766.940918 273.2961426 2940.625977 281.2276611 15436.58789 282.9814453 3525.209473 283.0003357 4348.691406 299.2381287 19327.38867 303.0065002 3893.751465 313.0372314 3064.305908 315.2327881 4217.358398 322.993988 9620.47168 323.01297 7265.690918 325.2171326 14920.87305 342.9816589 6394.152344 343.0014954 5845.437988 343.019104 4293.575195 343.2279053 36736.57031 354.0971375 3024.873047 END IONS BEGIN IONS SPECTRUMID=1188 NAME=16-HETE (LMFA03060105) SMILES=C(CC(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C(O)CCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=30 RTINSECONDS=19.76 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=28 54.244243621826 7215.4809570312 59.013454437256 96564.078125 74.058708190918 8068.7490234375 83.050498962402 9851.095703125 85.065841674805 15541.864257812 99.081413269043 55563.38671875 107.0864944458 15336.2421875 119.08708953857 10985.951171875 121.10229492188 10448.45703125 135.1181640625 49064.32421875 147.1183013916 9418.4638671875 161.13401794434 13951.447265625 173.09910583496 8940.537109375 177.0927734375 10446.149414062 189.16500854492 95269.4453125 203.18074035644 24927.83984375 207.13865661621 15547.548828125 216.13024902344 10259.771484375 216.47485351562 7985.9814453125 233.15466308594 164195.1875 235.16825866699 9345.7919921875 237.44023132324 8692.453125 257.2272644043 127371.125 275.23806762695 17505.8515625 278.98657226562 24625.630859375 298.99514770508 15178.022460938 301.2170715332 226946.203125 319.22760009766 169355.734375 END IONS BEGIN IONS SPECTRUMID=1189 NAME=17(18)-EpETE (LMFA03000004) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=30 RTINSECONDS=21.55 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=58 57.03416061 13207.10254 57.79600143 2390.04126 59.0126915 3388.574463 59.01345444 70059 61.0552597 2655.203613 62.04375839 2475.109863 71.04896545 5205.686523 71.04998779 53503.05859 74.46257019 2390.212646 83.05004883 4448.50293 85.06561279 2752.601563 87.04517365 4527.143555 97.06594086 18061.52734 102.2928085 2058.831055 105.1027985 2742.733887 107.0866013 10057.0332 109.0659256 4415.007324 115.4800186 3417.870117 121.1022568 12823.6875 123.0816269 4342.064453 124.9588242 3042.841553 133.1022644 11205.00488 135.1180725 4213.130859 137.9306335 2421.942871 147.0817261 2606.047607 147.118103 7352.400391 149.1335907 7160.841797 161.1334991 15641.08301 173.1333008 3057.213379 177.0918427 4128.768555 181.12323 5805.943359 181.285675 2404.779297 185.0024109 2562.202148 189.1647186 3303.493896 194.4297791 2602.858643 198.4225006 2437.651123 201.1650696 13795.2168 201.4920044 3175.59375 207.1390076 2745.342529 215.1805267 27970.11133 222.8386383 6772.30957 233.3636017 3182.836914 234.9759827 4446.099121 245.1547394 4793.622559 248.9959717 3682.450195 255.2119293 33621.61719 256.9842834 12854.55371 259.1704407 20758.57422 261.1862793 9107.173828 273.2226257 19292.75781 276.9900513 12730.10156 296.9966736 9665.174805 297.016449 2796.509033 299.2015991 19144.22266 316.9845276 10572.82813 317.0026245 3158.761719 317.2122192 55097.79297 323.420166 2626.606689 END IONS BEGIN IONS SPECTRUMID=1190 NAME=17,18-DiHETE (LMFA03060078) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=30 RTINSECONDS=14.13 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=108 51.4324646 974.1644287 54.10050201 848.7167969 54.74252701 874.7553711 55.12686157 840.4453735 57.03421783 4642.191406 57.82866287 888.347168 59.01342773 6857.410645 60.35113144 854.0740356 60.5634346 839.2047729 61.08064651 802.7434692 63.65111923 919.6980591 68.37730408 856.6786499 68.99570465 938.9058228 69.03449249 1045.490601 71.04998016 2474.428467 77.42323303 875.0575562 81.62159729 920.9587402 81.75482941 1059.791382 85.02944183 2124.130859 85.7261734 850.0365601 85.85604858 835.4263306 87.04505157 22678.43359 90.26459503 814.6862793 91.24337769 997.9883423 95.15275574 839.0738525 97.06587219 1204.111938 100.1428986 842.4614868 101.0607376 837.5024414 102.2947388 1167.493286 103.8685608 822.4399414 105.338707 899.0108032 107.0188446 841.0887451 111.0178757 835.7322998 112.9856262 3183.70874 114.6355972 857.9899292 116.1504593 951.6077881 116.8972397 1753.129517 133.1024017 900.1867676 134.8654938 933.032959 135.1181641 1280.963745 136.8630371 1062.497681 140.7135925 873.6297607 145.2181549 820.1157837 149.133606 3729.418457 154.9922028 999.710083 157.1234589 4549.152832 159.9025421 860.7532349 169.9889374 908.944458 170.9876099 3261.008301 175.1494293 1163.213257 176.9879456 5199.22168 177.0921783 1693.349121 182.9877167 1206.311401 192.9584961 2463.763184 193.1232605 855.5374756 198.9823608 1796.057251 198.9991913 1648.311279 201.0258484 1521.640747 201.1648712 961.4630127 203.1805267 11225.56055 206.9877625 1028.525635 210.8842773 2697.162354 210.9821777 1033.817627 210.998703 4057.244629 212.8818817 2299.686279 215.1804047 1549.067261 216.9901886 993.776062 226.9935608 1479.787964 228.9896393 3388.699463 231.0052338 3725.493896 234.7613525 2013.775635 234.9824219 965.1262207 244.9848175 1388.270508 246.9989624 1170.903198 247.1703949 53299.51953 248.1720734 805.8417358 248.9962006 1712.128418 249.1864319 1957.131958 250.9939117 1109.47522 251.0124664 876.3513794 252.896347 1593.115601 254.9888458 2600.30835 255.0070038 931.4441528 255.2119598 3662.16626 259.1707764 3282.12793 261.1861877 1116.404663 264.9911804 2314.193115 266.986084 10115.85352 267.0055237 1116.309082 267.2415771 1064.798706 273.223175 1024.271973 274.9945068 3521.570801 275.0135803 1687.964844 277.1809387 3196.674805 292.9503174 1005.05603 294.9812622 19046.6543 295.0000305 3995.756836 295.0192261 1962.349731 299.2018738 3534.170166 306.9814758 1603.85791 314.9877625 14229.09766 315.0056458 4764.94043 317.2121582 7747.402832 334.9765625 3071.195801 334.9944458 6334.63623 335.0131226 2297.089844 335.2228699 16962.46484 354.0827332 922.1376953 END IONS BEGIN IONS SPECTRUMID=1191 NAME=(+/-)-17-HDoHE (LMFA04000032) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30 RTINSECONDS=21.21 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=95 53.25022125 1015.828979 54.57039642 867.0737305 55.38563156 985.109436 56.67956543 798.0673828 57.03404617 1163.676636 59.01337433 17985.87891 59.37496948 897.0475464 61.45241547 906.9489746 66.38626099 767.321228 67.05513 1242.28125 68.04556274 882.932251 68.99542236 1159.766113 69.03429413 3285.987061 72.43492889 859.9052124 73.89988708 974.2666626 81.88948822 771.291626 83.04994202 2132.846924 93.07085419 1058.540039 95.05000305 919.6328735 97.06575775 3493.401123 107.0864182 2256.12085 109.0656281 1164.210938 111.0813446 7042.469238 112.9855042 1850.167114 119.0863724 4686.177734 121.0655212 6768.462891 121.1020203 6975.670898 133.1020508 7416 135.11763 2979.101074 137.0971375 2092.981934 141.1687317 843.6304321 142.6556549 815.5689697 145.1019287 1065.142334 147.0814972 2682.551514 147.1176605 16716.75195 151.1124725 908.7827759 152.5041809 868.5802612 157.0354767 838.8443604 159.1175385 2158.803467 161.1333618 2598.529053 163.0763855 1049.211548 163.1125183 976.4208374 166.092392 827.770813 167.1074982 1784.899048 173.1331635 10199.11816 175.1490631 1638.930054 175.624649 975.5113525 178.9501953 1155.719727 178.9599304 6896.536621 178.9780273 1745.353271 187.1490479 1719.101318 189.0080414 1139.335449 189.1650391 974.6792603 199.0007935 962.7231445 201.0252228 12403.03516 201.164566 22160.76758 206.1202393 1002.967468 216.9889679 1214.667236 218.2721863 850.7694092 227.1801147 5661.403809 229.1595764 4423.75293 231.1386261 1742.922607 232.2687531 817.0595703 234.9990997 1648.405273 238.9940948 1280.07373 245.1542816 9667.133789 247.170105 3853.51416 254.986557 1666.67334 255.0044403 1341.554443 256.9839172 1863.342041 260.9630127 1387.17395 262.9934998 3855.206055 263.0130615 1064.522705 267.315155 884.706543 273.149353 3195.95459 274.1569214 1416.390381 274.9937744 1266.874756 281.2270508 18030.99023 282.980896 4375.210449 282.9992981 8379.609375 283.0195313 1231.770752 294.9810181 1687.618408 299.2372437 2534.155273 299.2748718 1064.448975 302.9859009 7308.251953 303.0054626 5183.791992 322.9758301 2964.144287 322.992981 6603.427246 323.0121155 4035.320557 325.2173157 4185.382813 338.8070374 873.1345825 342.9807129 8491.446289 342.9994812 4833.789551 343.0187073 3991.730713 343.227356 8488.318359 END IONS BEGIN IONS SPECTRUMID=1192 NAME=17-HETE (LMFA03060091) SMILES=C(/C/C=C\C/C=C\CC(O)CCC)=C/C/C=C\CCCC(=O)O FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=30 RTINSECONDS=19.59 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=77 55.165561676025 855.59661865234 59.013439178467 18101.6796875 61.08373260498 853.35052490234 62.811611175537 1013.8991088867 69.034301757812 876.35876464844 70.453598022461 825.37567138672 70.454727172852 861.76013183594 71.013557434082 2196.4387207031 71.049957275391 4995.1669921875 72.410034179688 952.15124511719 76.989166259766 803.2001953125 83.024909973145 973.27850341797 83.050064086914 1135.8699951172 84.798797607422 885.64752197266 85.065765380859 7157.5415039062 88.281677246094 876.79034423828 91.27059173584 901.00415039062 99.285430908203 984.20147705078 102.29811096191 1179.7780761719 102.30061340332 975.77795410156 106.04094696045 1703.5270996094 107.08644866943 4182.7758789062 111.08158111572 1306.6922607422 111.30589294434 900.27038574219 112.63220977783 877.93835449219 112.98554992676 3241.1760253906 113.09726715088 1072.3812255859 120.08534240723 845.76690673828 121.10207366943 1967.275390625 133.37313842773 875.49688720703 135.11773681641 2867.0495605469 146.93835449219 926.96203613281 149.13356018066 6146.1459960938 150.06726074219 1291.4686279297 156.46784973144 967.50164794922 163.07623291016 2253.2668457031 163.13481140137 887.14196777344 170.98745727539 1149.9638671875 175.14895629883 2181.6647949219 177.09178161621 2193.4287109375 182.33316040039 971.75842285156 185.97340393066 945.13232421875 186.29173278809 839.98254394531 191.10775756836 1763.9185791016 193.12330627441 3093.7934570312 194.97375488281 1845.9239501953 194.98736572266 993.77490234375 203.1803894043 28729.111328125 214.99371337891 2213.9614257812 221.15486145019 2933.9562988281 229.15974426269 2055.3918457031 231.17541503906 1185.9799804688 232.98397827148 1933.5080566406 233.15475463867 1180.0518798828 238.99372863769 1675.4116210938 241.71517944336 987.49572753906 247.17031860352 75652.7421875 248.17402648926 1473.4174804688 249.18594360352 1914.8649902344 250.99331665039 1151.5108642578 254.98640441894 1133.7829589844 257.22747802734 17013.318359375 270.98138427734 1249.4898681641 273.2223815918 2220.859375 275.23794555664 3286.6357421875 278.98654174805 6706.625 279.00518798828 1732.5115966797 283.20651245117 1998.7801513672 298.97576904297 1789.2406005859 298.99276733398 4854.9951171875 301.21725463867 55700.9609375 303.06466674805 896.58172607422 303.19671630859 1131.9936523438 318.98123168945 2911.03125 318.99966430664 1691.7397460938 319.03707885742 1121.9692382812 319.2278137207 53401.08203125 END IONS BEGIN IONS SPECTRUMID=1193 NAME=17-oxo-DPA (LMFA04000109) SMILES=C(CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11,13,15-16,19H,2,4,9-10,12,14,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,15-3-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30 RTINSECONDS=22.74 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=104 51.55979919 1544.861328 57.03411865 4598.036621 59.01345444 15658.56641 65.03926849 2040.214844 67.48208618 1597.619995 81.47489166 1412.768188 81.89953613 1359.279419 83.05008698 3021.428955 84.54023743 1400.726563 91.24147034 1731.209106 91.2430954 1670.611816 94.76691437 1814.467407 94.83496094 1729.429199 95.05006409 3537.58667 96.74777985 1424.864014 97.06595612 1644.248535 102.2913055 1568.337158 107.0865097 2508.736572 109.0657883 7539.834473 111.0815048 108333.625 113.0970688 4381.220703 114.8440323 1822.782837 119.086441 1897.05542 121.1022034 4165.223145 133.1021881 2488.671875 135.0815277 2515.036621 135.1179504 2328.969238 136.1598816 1561.211792 137.0971069 45345.87109 139.1127167 2885.346924 147.0248108 1577.864014 147.0813751 2079.842285 148.6433716 1639.517578 149.0970764 11125.83203 149.133606 5871.009766 151.1127319 18582.88281 161.1335907 2522.78418 163.0762787 2329.133789 163.1128845 13585.98828 165.1282043 1641.650146 165.7374115 1578.717529 167.1075592 2885.193604 169.1233368 2313.763428 173.3654175 1637.133911 175.1125488 1947.432983 175.1492004 6166.353027 177.0920258 2105.763184 177.1284943 6987.949219 180.5584564 1609.667603 181.1234131 6945.02002 181.6012268 1524.414917 187.1493683 6969.713379 189.1287537 2719.239502 189.4183807 1686.321167 191.1077118 1687.49585 193.1233521 8967.793945 195.1389618 4350.386719 196.7769165 1533.627197 201.0254211 1794.321045 202.1360016 2682.236816 203.1804047 22989.54102 205.1596527 1640.026245 206.9875946 1580.04541 207.1390991 11819.27734 210.9928894 1809.523682 219.1390991 16565.85352 221.1548309 5966.401367 227.1446838 1583.382324 229.1599274 12407.92773 231.1390381 22299.5332 232.0505219 1684.232178 238.9937286 2266.257813 245.1544647 3206.335205 245.190979 3079.221436 247.1703796 133146.1094 249.1863556 4545.845703 249.5620422 1684.097656 254.986145 1987.504517 255.1756592 6295.766602 259.8693848 1500.430786 260.8204651 1706.678589 262.9932556 2252.706055 265.1809998 4051.46582 269.1914368 2175.186523 271.2070007 2354.127441 276.1721497 1568.872437 282.9814148 2021.199829 282.9999084 11220.18066 289.2682495 1835.200439 294.9811096 1953.796143 299.2379456 36232.52734 301.5717163 1546.827637 302.9859619 12033.29785 303.0057068 8285.879883 322.9758606 4819.89502 322.9927368 13084.11816 323.0124207 6170.548828 324.9649658 1914.017578 325.2173462 29154.48047 342.9812317 8779.904297 342.9998474 8393.825195 343.0186157 3160.773193 343.2278442 92249.04688 343.9854126 1775.408203 END IONS BEGIN IONS SPECTRUMID=1194 NAME=18-hydroxy-18-oxo-dinorleukotriene B4 (LMFA01170145) SMILES=C(/C=C\CCC(O)=O)[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O FORMULA=C18H26O6 INCHI=InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24)/b2-1+,6-3-,9-4+,10-5-/t15-,16+/m0/s1 ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=30 RTINSECONDS=4.66 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=97 50.34786224 2515.590576 54.55121231 2166.808838 55.88504791 2485.68457 57.0341568 22635.67969 59.01277542 21481.3457 59.0134697 363135.4688 65.30830383 2177.034668 66.97104645 2328.452637 67.3984375 2276.124268 69.03439331 9835.826172 70.33330536 2489.169922 71.01361847 189847.0781 71.92533112 2713.104248 76.37535095 2532.429443 76.67195129 2200.216797 81.07076263 5023.739258 81.16783905 2438.246582 81.89203644 3344.868408 82.95149231 2511.65918 83.05010223 8973.587891 85.06578064 10581.12305 85.14395142 2150.444824 91.24394226 3052.882324 95.05015564 4850.556641 99.06166077 2396.918945 102.2945557 2897.836914 102.6393127 2462.597412 104.102005 2297.966797 105.0709381 3242.393555 106.7654037 2100.0625 108.178627 2472.4104 109.0658951 11777.87988 111.0450821 10394.24023 113.0243607 8905.436523 115.0400543 6421.174316 121.0657654 3232.098633 123.0815506 100339.0547 129.0557861 22264.47656 133.1022339 10668.53223 135.0815277 29694.60547 136.401062 2513.935791 141.1284485 9186.681641 144.7186279 2325.568115 150.8332062 2619.99292 151.112793 93567.08594 153.0557709 7506.449707 153.4729614 2805.028564 155.1441345 19499.89453 159.0815582 2842.583984 171.1890106 2237.2146 177.0920258 24261.74414 177.164978 6226.57666 181.0868988 8652.922852 186.4455566 2535.075928 195.1026764 342659.6563 196.1064453 4270.92041 198.4485626 2425.296143 205.1961365 69354.72656 205.2971191 2386.001953 207.175415 4883.987793 215.0511627 2956.715088 228.1901855 2297.295898 232.9841003 3750.279541 233.1922913 2487.272461 236.7262878 2525.979736 239.2425842 2559.174561 247.2068024 43805.11328 255.2330322 3339.746338 256.9841309 3231.580811 257.0040283 2879.167969 257.2276306 10531.32813 259.2068176 11828.97754 265.2175293 8341.224609 268.9844971 2434.860107 273.3574829 2852.983398 275.2380066 60400.66797 276.9910889 3566.612793 277.0096741 3779.509277 277.2171631 5020.924805 288.9896545 2601.950195 293.2485657 5044.427246 296.979187 2263.810547 296.9967651 3985.902832 297.0157166 3610.722412 301.2176514 13239.76367 307.089386 2564.257568 316.9837341 8469.157227 317.0019836 6260.352051 319.2278748 211135.7031 320.2322388 2818.678955 336.9913635 7813.146484 337.0111389 3272.054443 337.1223145 4305.814453 337.2059326 3331.493896 337.2386169 154174.0469 338.2418213 3517.118652 345.1526489 2527.497803 END IONS BEGIN IONS SPECTRUMID=1196 NAME=18-HETE (LMFA03060092) SMILES=C(/C/C=C\C/C=C\CCC(O)CC)=C/C/C=C\CCCC(=O)O FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=30 RTINSECONDS=19.36 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=39 57.033946990967 7696.1166992188 58.671539306641 2324.1447753906 59.013408660889 36175.34765625 63.209320068359 2498.8471679688 71.013313293457 3784.6901855469 71.049942016602 14405.868164062 76.387062072754 2913.7043457031 83.049934387207 3378.3647460938 88.95393371582 2758.4340820312 105.07076263428 2438.8742675781 107.08631896973 5700.5522460938 111.17576599121 2387.5183105469 112.98544311523 3305.75 121.10205078125 6819.1186523438 123.23272705078 2318.5656738281 135.11767578125 5712.771484375 150.06715393066 5336.9907226562 163.14909362793 6277.68359375 191.42922973633 2858.4155273438 194.97148132324 3270.4262695312 203.17959594727 2945.5847167969 205.30879211426 2756.7001953125 214.99505615234 2543.1579589844 215.17770385742 2514.8217773438 217.19577026367 29596.658203125 232.98466491699 5195.1640625 243.1749420166 3421.2036132812 245.19102478027 4184.5874023438 254.98712158203 3044.8112792969 257.22875976562 16596.904296875 261.18588256836 108369.4375 273.22161865234 3820.26171875 275.23651123047 11721.119140625 278.98617553711 7355.0444335938 298.99255371094 5385.1411132812 301.21694946289 74864.5390625 317.21228027344 3860.9289550781 318.99526977539 4617.1665039062 319.22756958008 120732.3828125 END IONS BEGIN IONS SPECTRUMID=1198 NAME=19,20-DiHDPE (LMFA04000043) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=30 RTINSECONDS=16.49 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=82 50.01488495 2724.665527 52.25225449 3088.757324 53.69424438 2774.342285 57.03417587 33022.91016 59.01343536 32447.4668 69.03443909 3611.903076 71.01361847 5461.01416 71.0499649 12404.63086 81.65957642 2574.447266 81.88434601 2744.204346 82.35102844 2551.195557 82.51878357 2627.588135 83.0501709 3280.122559 83.87547302 2867.318359 84.01737213 2623.908203 85.02939606 12824.87012 87.04502106 197254.2344 87.20381927 3832.279541 93.07072449 2975.033203 96.33435822 3178.175537 97.06590271 4158.637695 101.0607605 13580.01953 102.2852402 3572.454834 105.0708237 3484.527588 107.086586 11966.87012 108.5211563 2718.907471 117.0709839 4216.849121 118.0399704 2667.330811 121.1022873 6870.530273 133.1021118 8842.330078 135.1178436 7735.817871 143.578186 3050.526855 147.1178436 4320.889648 153.0924683 3215.195801 160.0825806 3389.448975 161.1336365 7834.688965 163.0765533 4401.576172 169.8598938 2943.140137 175.1490326 24942.28711 187.1492767 7903.222168 195.1389923 8371.491211 201.1653137 4193.548828 202.9876862 8436.043945 203.0234985 3206.827148 203.1800232 3118.08374 217.0030823 11067.27441 217.7816925 2704.566406 227.180542 5533.038086 228.5015106 3035.588623 229.1960754 88352.49219 229.2021942 5558.39502 241.1963196 10222.82227 251.1592102 3008.846436 259.2069092 4806.565918 262.9278259 2658.286865 271.170166 4294.455078 272.9962158 5020.941895 273.1860962 107934.3828 277.0007324 2764.657227 280.9843445 4120.049316 281.0045471 4617.592285 281.2276611 16641.98047 285.1862488 10396.27637 287.2015991 3931.421143 292.9841003 4463.276367 299.2381287 7951.967285 300.9902954 14670.01074 303.1966553 12682.53125 310.7709656 2814.318848 313.4503784 3288.671875 320.9781189 4099.095215 320.996582 10994.72266 321.01651 2768.658203 325.2173157 10225.58105 341.0033875 6744.756348 343.2286377 17818.95313 351.1413574 2745.371582 357.6272888 3227.918701 360.9726563 3619.24707 360.9919739 5851.874023 361.0092163 11043.05762 361.2384338 49551.04297 END IONS BEGIN IONS SPECTRUMID=1199 NAME=19-HETE (LMFA03060106) SMILES=C(C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)CC(O)C FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=30 RTINSECONDS=18.64 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=27 57.034023284912 10477.771484375 59.013381958008 49177.984375 71.013519287109 8975.2880859375 83.049797058105 4802.9936523438 107.0863571167 7680.0454101562 121.10237884522 7837.0151367188 135.11752319336 6971.5786132812 149.13288879394 6635.9482421875 161.01029968262 4606.9150390625 167.40475463867 3867.4526367188 177.16474914551 4609.490234375 203.18096923828 10645.017578125 214.99377441406 6331.2739257812 231.21133422852 32506.427734375 232.98352050781 5212.6069335938 236.99404907227 3844.7976074219 257.22756958008 15891.676757812 259.20794677734 10427.822265625 273.21917724609 4083.2895507812 275.20205688477 149233.640625 275.23678588867 24559.412109375 278.98648071289 12814.685546875 283.20660400391 4729.8715820312 298.99206542969 12080.240234375 301.21746826172 101164.4609375 317.2141418457 8649.8056640625 319.22766113281 260047.171875 END IONS BEGIN IONS SPECTRUMID=1200 NAME=1a,1b-dihomo-PGE2 (LMFA03010155) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCCCC(O)=O FORMULA=C22H36O5 INCHI=InChI=1S/C22H36O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-19,21,23,25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19+,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=379.2490 COLLISION_ENERGY=30 RTINSECONDS=11.97 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=100 50.857734680176 963.66131591797 53.556900024414 822.49865722656 54.245922088623 874.86437988281 55.357646942139 990.03137207031 59.013454437256 6647.8422851562 61.143898010254 976.9990234375 62.206317901611 1051.9104003906 65.039375305176 1631.4371337891 67.692558288574 1012.4026489258 70.07804107666 1048.0460205078 74.540367126465 933.17993164062 77.764701843262 844.88305664062 81.034301757812 1199.4904785156 83.050025939941 2979.8662109375 87.730979919434 1018.9917602539 93.070823669434 1167.0201416016 95.050247192383 5164.75 97.065979003906 2242.7060546875 105.87006378174 897.56744384766 107.05014801025 1055.8343505859 107.08655548096 2078.4155273438 109.0658493042 7249.3852539062 109.43207550049 1005.4817504883 109.7995223999 972.17175292969 111.08143615723 2840.0319824219 112.9854888916 2326.2043457031 113.09721374512 13254.225585938 115.07640838623 2362.9216308594 115.46496582031 1076.2513427734 121.06578826904 1901.9772949219 123.08145904541 4197.623046875 135.08168029785 1080.1450195312 145.06584167481 2070.3205566406 145.36627197266 868.1767578125 148.62666320801 864.23205566406 149.09719848633 4312.86328125 151.07614135742 1241.6353759766 159.35636901856 994.61999511719 161.09739685059 1697.2896728516 163.11289978027 13526.071289062 186.10487365723 1058.7709960938 186.50178527832 1013.009765625 186.70314025879 886.68139648438 187.11259460449 1412.5338134766 188.12069702148 8661.6982421875 189.12844848633 2393.3227539062 191.14416503906 5496.2607421875 193.15968322754 3316.431640625 201.12838745117 1302.1018066406 203.14413452148 8239.494140625 204.11540222168 1955.0261230469 205.15985107422 2076.0678710938 206.13130187988 11297.575195312 210.53042602539 951.00048828125 211.13400268555 2359.6345214844 213.14971923828 1147.5266113281 215.14407348633 3130.6779785156 215.37043762207 3274.5285644531 217.15991210938 42108.8828125 231.17561340332 3318.9040527344 233.15551757812 998.74359130859 235.13415527344 19557.78515625 235.17060852051 1338.5894775391 237.1495513916 1391.3551025391 243.13906860352 1808.6353759766 243.17572021484 4401.685546875 245.11839294434 1604.0311279297 245.19123840332 26462.400390625 247.13407897949 9673.9345703125 248.12895202637 960.45770263672 249.14970397949 7418.396484375 250.99420166016 1358.3256835938 251.16522216797 2556.9194335938 254.1720123291 972.48205566406 256.18350219727 1104.9997558594 259.13412475586 7700.5541992188 261.14978027344 67154.125 262.15301513672 1669.1795654297 263.16546630859 15515.034179688 271.20706176758 2796.5119628906 281.22784423828 3271.8908691406 294.60241699219 1252.6060791016 297.22274780273 1656.1492919922 298.99432373047 1387.9907226562 299.23828125 144132.84375 300.2419128418 2747.6003417969 301.21752929688 4662.3129882812 315.23260498047 1519.0067138672 318.98220825195 1673.2142333984 325.21768188477 13197.104492188 338.98852539062 1348.9592285156 340.71569824219 1143.1413574219 341.21197509766 1223.3223876953 343.22811889648 222041.53125 344.2307434082 5197.5615234375 350.85537719727 1026.078125 359.63970947266 972.04864501953 361.23892211914 20918.939453125 372.68548583984 1108.2181396484 379.00042724609 1377.2385253906 END IONS BEGIN IONS SPECTRUMID=1201 NAME=2,3-dinor-11beta-PGF2alpha (LMFA03010011) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@@H](O)C[C@H](O)[C@@H]1C/C=C\CC(=O)O FORMULA=C18H30O5 INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15+,16-,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=325.2020 COLLISION_ENERGY=30 RTINSECONDS=6.32 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=74 51.325183868408 1792.2337646484 57.804977416992 1261.1271972656 58.489994049072 1375.2864990234 59.013408660889 4888.9809570312 59.988506317139 1553.4940185547 61.947399139404 1534.6824951172 62.192279815674 1662.0959472656 67.037033081055 1784.9943847656 68.138160705566 1548.0048828125 69.456901550293 1407.5152587891 81.892570495605 2116.9294433594 83.050132751465 4239.619140625 85.03441619873 1473.4572753906 88.85823059082 1828.3442382812 91.055328369141 15642.469726562 91.245071411133 2024.1042480469 97.065849304199 2708.7426757812 99.081489562988 15354.7734375 107.08644104004 1724.1090087891 108.05802154541 24314.076171875 109.06576538086 1910.7835693359 110.34423828125 1439.9925537109 111.08155059815 1654.0173339844 112.98544311523 2480.8088378906 113.09709167481 14789.737304688 115.07623291016 4219.7490234375 116.89713287353 1749.8023681641 119.0499420166 1501.4134521484 119.08654022217 3190.5791015625 123.04502868652 1973.0734863281 124.05281066894 3242.3017578125 134.07362365723 4590.8125 137.09700012207 21751.677734375 143.08622741699 2327.0529785156 145.10215759277 207987.421875 146.10562133789 2379.2590332031 151.11236572266 2008.9366455078 153.12838745117 13660.077148438 161.01031494141 5251.060546875 161.09686279297 2699.6782226562 163.11270141602 73579.65625 173.1335144043 11652.6015625 178.39445495606 1364.6138916016 179.10754394531 22764.09375 183.13909912109 4348.2983398438 186.47541809082 1659.7482910156 190.13618469238 5781.3139648438 191.14401245117 2499.4880371094 201.16496276856 4377.19921875 219.17533874512 28911.638671875 221.27551269531 1852.0708007812 227.18041992188 77022.0703125 237.18594360352 17685.369140625 241.00938415527 1866.6163330078 244.9850769043 1916.7231445312 245.19087219238 56143.90234375 252.49749755859 1702.6362304688 253.14454650879 2209.8793945312 256.98483276367 2039.0477294922 261.18572998047 4090.6638183594 263.20150756836 3198.3088378906 264.99234008789 1824.0432128906 268.78533935547 1503.0202636719 283.39782714844 1407.8142089844 284.97927856445 4075.1938476562 300.84463500977 1664.2935791016 302.83456420898 4218.162109375 304.98522949219 4115.9057617188 305.02374267578 1605.6678466797 325.01300048828 1559.9906005859 325.02743530273 1682.9008789062 325.18411254883 26626.697265625 325.20132446289 1851.6655273438 334.27105712891 1686.7230224609 END IONS BEGIN IONS SPECTRUMID=1202 NAME=2,3-dinor-15-epi-15-F2t-IsoP (LMFA03010253) SMILES=[C@H]1(/C=C/[C@H](O)CCCCC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CC(=O)O FORMULA=C18H30O5 INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15-,16+,17-/m1/s1 ADDUCT=[M-H]- PEPMASS=325.2020 COLLISION_ENERGY=30 RTINSECONDS=5.86 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=28 53.691585540771 2687.935546875 57.039295196533 2682.1613769531 59.013416290283 5632.5366210938 69.033905029297 3070.6870117188 83.050132751465 18657.544921875 91.715263366699 2731.2080078125 99.081344604492 16607.125 102.31048583984 3080.9086914062 111.08149719238 7424.685546875 113.09687042236 7750.73046875 119.08647918701 12396.434570312 137.09707641602 101797.28125 145.10237121582 15259.322265625 161.01092529297 5856.1967773438 163.11293029785 11310.96875 165.12812805176 6943.9096679688 183.13887023926 22231.43359375 189.2666015625 2738.5720214844 209.15501403809 13686.795898438 219.17549133301 22485.81640625 237.18589782715 64806.30078125 241.43778991699 2717.0661621094 245.19047546387 6245.49609375 259.39505004883 2760.0849609375 265.06732177734 2666.4106445312 287.69125366211 2428.2863769531 289.65472412109 2823.2653808594 325.18130493164 12556.7734375 END IONS BEGIN IONS SPECTRUMID=1203 NAME=2,3-Dinor-TXB2 (LMFA03030003) SMILES=C1[C@H](O)[C@H](C/C=C\CC(=O)O)[C@@H](/C=C/[C@@H](O)CCCCC)OC1O FORMULA=C18H30O6 INCHI=InChI=1S/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+,18?/m0/s1 ADDUCT=[M-H]- PEPMASS=341.1970 COLLISION_ENERGY=30 RTINSECONDS=6.03 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=67 50.614078521729 893.47198486328 50.97138595581 828.51922607422 56.846580505371 792.36206054688 56.862815856934 878.26971435547 59.013523101807 2610.4567871094 60.981796264648 860.81481933594 63.729026794434 775.1318359375 64.231246948242 850.34063720703 65.449584960938 843.46075439453 67.083145141602 789.48864746094 67.204681396484 836.60620117188 69.03434753418 15079.192382812 71.013610839844 65180.54296875 76.925659179688 883.90502929688 78.470680236816 860.39526367188 84.021507263184 1124.8555908203 85.029304504395 2038.8374023438 89.024230957031 1538.6199951172 95.45329284668 926.87469482422 95.955543518066 870.48699951172 95.972045898438 822.6591796875 97.065895080566 31724.583984375 99.081535339355 909.75207519531 112.98552703857 1928.7935791016 116.92844390869 1149.375 119.03497314453 863.78973388672 123.08152770996 44360.98828125 125.09716796875 3350.9729003906 127.11294555664 2984.125 129.60125732422 795.59490966797 135.08154296875 3129.7985839844 137.09718322754 15296.905273438 138.96507263184 6949.9130859375 141.05563354492 7688.5361328125 153.12872314453 1429.0509033203 153.49211120606 970.23388671875 155.10774230957 34360.91796875 159.01499938965 948.51086425781 159.9674987793 894.64642333984 167.0712890625 3769.9047851562 171.13900756836 8552.5546875 174.83839416504 917.06420898438 176.90063476562 973.80310058594 176.98132324219 1096.7987060547 176.98818969727 8675.962890625 178.78593444824 1060.5793457031 180.11560058594 997.01989746094 182.95495605469 5726.4443359375 183.01019287109 942.42657470703 185.60537719727 1011.8819580078 198.96606445312 1356.0062255859 201.02543640137 1940.365234375 202.08518981934 837.13977050781 207.17529296875 6653.9580078125 209.33975219727 847.80010986328 212.33325195312 863.83843994141 216.98965454102 948.96893310547 217.16015625 1513.1359863281 218.74450683594 1010.5119018555 221.00108337402 860.13861083984 225.18603515625 9654.3486328125 227.97061157227 991.98944091797 235.17041015625 4865.9213867188 253.18115234375 1731.9587402344 258.9455871582 1605.2966308594 298.93176269531 1082.2928466797 341.17990112305 1348.1372070312 END IONS BEGIN IONS SPECTRUMID=1204 NAME=20-carboxy Arachidonic Acid (LMFA01170034) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O)(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10- ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=30 RTINSECONDS=17.88 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=94 50.158718109131 835.20751953125 50.683979034424 895.42272949219 50.952072143555 847.09228515625 51.471797943115 788.45593261719 53.303546905518 862.25286865234 53.576457977295 787.50604248047 54.069087982178 803.56536865234 54.430599212646 887.41369628906 55.882877349854 863.42034912109 56.74095916748 826.43994140625 57.034160614014 2576.1923828125 57.106948852539 930.10638427734 57.222846984863 841.35693359375 59.013496398926 6364.162109375 61.008575439453 880.49475097656 62.622730255127 779.44464111328 63.380847930908 819.78558349609 65.030433654785 926.95434570312 65.037460327148 824.11639404297 65.415306091309 746.02557373047 67.533142089844 1007.3812866211 67.898750305176 880.21105957031 70.143081665039 801.01763916016 70.926666259766 959.82452392578 71.013595581055 915.84826660156 72.953025817871 837.69116210938 73.076919555664 754.62384033203 73.664611816406 818.3291015625 73.903816223145 1220.7861328125 74.97087097168 839.15783691406 77.098243713379 825.06225585938 77.7431640625 800.48010253906 81.03441619873 1222.3389892578 81.887893676758 895.2900390625 83.050018310547 2893.1459960938 88.256118774414 895.44494628906 91.239227294922 946.29473876953 95.050094604492 2106.7185058594 97.065948486328 1257.9055175781 98.883575439453 963.54998779297 106.04250335693 982.95343017578 109.06576538086 1496.4133300781 109.84992218018 823.42095947266 110.89411926269 876.97369384766 112.9856262207 1172.673828125 115.97286224365 913.27703857422 122.09023284912 865.09118652344 123.08163452148 1310.5360107422 135.08137512207 1255.9201660156 141.09220886231 1210.5765380859 141.10140991211 894.3662109375 161.13340759277 1159.5192871094 165.12838745117 1119.3637695312 172.95416259766 1029.8295898438 177.09205627441 1416.7015380859 187.82841491699 804.72283935547 192.77058410644 957.01898193359 201.02568054199 4065.8444824219 201.3825378418 967.87878417969 203.14402770996 1194.6776123047 207.13923645019 1450.8503417969 209.0027923584 1477.8909912109 214.02612304688 858.18353271484 217.15974426269 2321.0759277344 221.15571594238 1100.8719482422 229.00942993164 1284.7957763672 235.17041015625 1319.6983642578 242.45980834961 916.61730957031 243.17517089844 1955.0180664062 244.98455810547 1312.029296875 245.22741699219 2298.7312011719 248.99652099609 1199.7474365234 253.19631958008 985.45416259766 253.76713562012 915.12139892578 264.99105834961 1065.8991699219 266.98654174805 1813.7916259766 267.32855224609 875.83599853516 269.19119262695 1722.8989257812 271.20693969727 34585.41796875 272.97943115234 2340.84375 272.99566650391 2431.2429199219 278.88955688477 3042.7138671875 289.2174987793 60502.14453125 292.9850769043 2555.5798339844 293.00305175781 1840.7458496094 297.18606567383 17541.90234375 312.99139404297 3033.2856445312 313.00909423828 1748.5285644531 313.1809387207 1387.3176269531 315.1965637207 35540.03515625 332.97821044922 3424.5095214844 332.99722290039 3408.8483886719 333.01571655273 1596.8459472656 333.20727539062 44105.50390625 END IONS BEGIN IONS SPECTRUMID=1205 NAME=20-carboxy-LTB4 (LMFA03020016) SMILES=C([C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCC(=O)O FORMULA=C20H30O6 INCHI=InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 ADDUCT=[M-H]- PEPMASS=365.1970 COLLISION_ENERGY=30 RTINSECONDS=6.72 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=56 57.034099578857 12426.970703125 59.013423919678 90405.890625 69.034255981445 14857.198242188 71.013580322266 41654.30078125 83.05012512207 6309.4736328125 93.217926025391 4319.1997070312 108.05816650391 12108.188476562 109.06560516357 12076.77734375 111.04499053955 18840.439453125 113.0241394043 5389.5771484375 115.04016876221 37333.6015625 123.08114624023 25610.61328125 125.09732818603 6971.6674804688 127.57054138184 3894.4733886719 129.05574035644 60055.625 133.10104370117 6112.9165039062 134.07369995117 5967.8774414062 135.08168029785 6629.4204101562 141.05526733398 6962.591796875 141.09228515625 39217.2578125 147.08146667481 8806.8310546875 151.11288452148 18518.4453125 153.05654907227 7470.4677734375 155.07182312012 5489.1748046875 156.04240417481 5713.8173828125 159.08126831055 7816.4819335938 161.09675598144 13339.728515625 161.13214111328 5411.7319335938 169.08676147461 62478.6015625 177.09187316894 12094.1328125 179.07107543945 9233.4365234375 181.08786010742 8922.0107421875 183.10064697266 4466.83984375 195.10260009766 91910.6328125 200.95518493652 4132.1938476562 201.0255279541 38087.9140625 205.08641052246 11829.565429688 205.12274169922 6601.958984375 206.09483337402 15442.775390625 215.14189147949 6027.8896484375 215.56665039062 5583.6640625 231.17501831055 5714.8842773438 233.15478515625 9721.466796875 235.13464355469 4887.8706054688 249.14888000488 8635.8369140625 275.16558837891 16053.602539062 285.18627929688 20097.396484375 287.16540527344 11851.413085938 302.81475830078 5196.1997070312 303.19650268555 27410.537109375 305.17767333984 10088.637695312 311.16580200195 15538.091796875 329.17626953125 46197.08203125 347.18612670898 127781.296875 365.1969909668 191037.328125 366.20156860352 5019.1909179688 END IONS BEGIN IONS SPECTRUMID=1273 NAME=9,10-diHOME-(d4) (LMFA02000235) SMILES=OC(=O)CCCCCCCC([2H])(O)C([2H])(O)C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C18H30D4O4 INCHI=InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/i7D,10D,16D,17D ADDUCT=[M-H]- PEPMASS=317.2635 COLLISION_ENERGY=30 RTINSECONDS=15.57 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=99 50.81012726 944.4412842 54.28998184 887.1883545 57.79700089 1008.3479 59.0134697 7728.206543 60.66743088 1115.664185 61.22054672 953.2507935 62.92653275 921.960022 66.00582123 968.8518066 66.18226624 967.890686 73.90940857 948.7608032 73.91053772 1185.665283 74.63196564 853.6437378 74.80404663 997.6312866 77.08078003 913.609314 78.00648499 881.9996338 80.07813263 877.1556396 80.8225708 1043.744629 81.89448547 1178.461914 91.24713898 1112.449707 92.87512207 871.1758423 96.40866089 1000.502136 107.8332443 1402.106323 108.9907074 1214.081787 109.727478 939.152771 113.6991577 1110.158081 114.220192 1112.717773 115.4839096 1216.137329 116.2432098 940.5723267 119.1669846 967.7908936 125.0970383 1976.718994 125.3481903 1155.58313 126.1035385 2177.592285 128.1191864 3425.773926 129.1253967 3549.811523 138.1034393 1254.925049 141.1254272 1159.122559 146.3846893 911.9298706 146.4611664 946.8137817 152.9966736 1098.076904 154.4880981 1058.625732 156.114212 2606.397461 157.1205292 1332.693237 159.1358795 3121.910889 165.0920105 1393.124268 166.0984955 3244.759521 166.2754822 860.5852051 166.524292 986.7217407 167.1048279 1610.628784 168.8587189 907.4345703 171.1029816 954.2158813 172.109024 27474.35742 173.1120605 1103.859009 174.9338837 1389.62854 176.0924683 960.6054688 177.1766205 1022.282898 184.1087189 2098.4729 185.115387 2012.203491 193.0082397 1214.510986 200.1038818 3080.991211 201.1104889 2455.471436 202.1197052 16957.80078 202.9937439 1189.098511 203.1258698 326595.25 204.1290741 17733.27148 207.9521637 1707.940918 212.3157654 1011.254639 216.3167725 1053.902588 222.8391876 6075.480469 228.989502 2841.411377 232.9845886 2039.835327 233.0039368 1597.096191 234.9762573 1517.927734 236.9981995 2132.339844 247.0003815 1284.296631 248.9962616 3211.258789 256.3635864 950.1491699 256.9844666 10235.34766 257.0036316 1799.575684 266.9865112 1141.497925 268.9847717 2666.005371 269.0037231 1092.243896 276.9905396 11035.60254 277.0095825 1961.17688 280.2361755 9761.271484 281.2425232 25425.51563 296.9797363 4172.928711 296.9971313 8288.415039 297.0168762 1528.275391 298.2468872 1502.344849 299.2530518 43737.16797 302.8284302 988.5773315 314.2421265 1715.174927 314.9109497 1078.869629 316.9836121 8919.426758 317.0030823 2604.531006 317.0231934 2030.895386 317.2633362 371684.2188 318.2669983 6372.00293 323.3432617 1204.628418 END IONS BEGIN IONS SPECTRUMID=1206 NAME=(+/-)-20-HDoHE (LMFA04000033) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30 RTINSECONDS=20.59 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=88 50 1313740000000 52 1828080000000 53 2122270000000 54 180248000000 55 8572770000000 57 341644000000 59 126572000000 59 134468000000 65 5516970000000 67 4683380000000 71 13557434082 71 499802000000 73 9010310000000 78 7260820000000 83 500641000000 89 911331000000 97 659332000000 99 7537610000000 102 283325000000 105 70869445801 107 86601257324 108 110863000000 114 428642000000 115 468361000000 117 70953369141 119 86517333984 121 102112000000 123 81733703613 131 377594000000 133 102280000000 135 117966000000 145 102203000000 147 117889000000 149 133514000000 150 516846000000 150 816254000000 153 92041015625 159 11784362793 161 133514000000 169 69931030273 172 900620000000 173 133392000000 175 149017000000 178 960236000000 187 149185000000 189 164795000000 191 982407000000 196 652710000000 199 149490000000 201 25390625 201 164825000000 207 139069000000 215 180405000000 221 342743000000 227 180588000000 227 35725402832 227 842255000000 241 196182000000 258 247864000000 259 170441000000 259 959534000000 262 993591000000 267 176331000000 271 170258000000 271 235657000000 275 10589599609 275 446899000000 281 227478000000 282 982025000000 283 122070313 285 186371000000 287 201477000000 295 387848000000 299 238098000000 302 986938000000 303 6561279297 322 975952000000 322 993622000000 323 11962890625 325 217499000000 325 765594000000 326 804230000000 342 981140000000 342 999878000000 343 18676757813 343 227692000000 343 249634000000 346 585327000000 END IONS BEGIN IONS SPECTRUMID=1207 NAME=20-HEPE (LMFA01050603) SMILES=OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-,15-13- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=30 RTINSECONDS=17.56 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=78 55.889209747315 3666.4616699219 57.72587966919 3116.4409179688 59.012584686279 4350.42578125 59.01342010498 74481.609375 63.382774353027 3292.0041503906 67.041557312012 3739.1726074219 68.397430419922 3384.2473144531 69.034301757812 9089.046875 70.135383605957 3093.6911621094 71.01350402832 6945.0375976562 82.914222717285 3015.720703125 83.050048828125 3038.2407226562 91.055305480957 3099.6567382812 101.99053192139 2784.3159179688 102.301902771 4349.3671875 105.07081604004 4197.3745117188 107.08656311035 17179.130859375 109.06572723389 3618.23046875 111.28519439697 3087.2895507812 115.49041748047 2846.7019042969 117.07084655762 4656.1469726562 119.08647918701 7277.0693359375 121.10227966309 14255.124023438 121.5170211792 2977.1801757812 121.63550567627 2951.79296875 132.703125 2953.0380859375 133.10217285156 12578.888671875 134.39260864258 3557.8972167969 135.11790466309 5235.2275390625 136.27198791504 3033.4279785156 141.22196960449 3354.5500488281 146.82600402832 3631.9738769531 147.11778259277 15411.349609375 149.13352966309 7090.341796875 150.84375 3464.8334960938 161.09721374512 4270.9223632812 161.13340759277 3885.8562011719 163.07658386231 4030.6018066406 163.14926147461 5676.7592773438 174.94021606445 3780.052734375 175.14939880371 3238.9077148438 177.09202575684 7363.7387695312 189.16482543945 12641.293945312 195.2399597168 3307.3430175781 201.16487121582 13527.239257812 209.15454101562 4916.9252929688 210.9987487793 4170.111328125 215.18037414551 6635.1572265625 221.15476989746 5749.0209960938 228.98924255371 7074.533203125 235.17039489746 7206.2387695312 243.21162414551 48098.6328125 248.99559020996 6675.1166992188 255.21186828613 59342.94921875 256.98419189453 36052.78125 257.00314331055 4375.4990234375 266.98645019531 5005.4052734375 269.19158935547 4094.1604003906 271.20672607422 4585.0849609375 273.22250366211 29513.271484375 276.07537841797 3469.3269042969 276.82559204102 3604.33984375 276.99041748047 26830.5078125 277.00912475586 8827.4052734375 285.71365356445 3852.6423339844 287.20159912109 61933.78515625 288.07345581055 3411.3527832031 289.21731567383 8569.560546875 296.99667358398 23934.33203125 297.01538085938 9980.41796875 299.20159912109 57859.0703125 302.18588256836 3298.5871582031 302.83334350586 7607.4204101562 315.1955871582 3767.6276855469 316.98376464844 30392.544921875 317.00280761719 15003.983398438 317.21206665039 95901.0390625 328.52365112305 3363.9506835938 END IONS BEGIN IONS SPECTRUMID=1208 NAME=20-HETE (LMFA03060009) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=30 RTINSECONDS=18.9 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=89 51.021766662598 787.18597412109 51.232089996338 867.96990966797 51.48369216919 919.93536376953 54.298515319824 922.92980957031 57.881408691406 832.89672851562 59.0126953125 887.5634765625 59.01346206665 14980.547851562 59.73754119873 931.59246826172 60.883483886719 816.89404296875 61.628993988037 789.61853027344 62.534557342529 785.57153320312 62.978771209717 769.26000976562 63.068161010742 782.19940185547 63.9440574646 725.47277832031 66.923309326172 852.27532958984 67.01441192627 798.25427246094 69.034332275391 1125.1625976562 71.01343536377 1389.6215820312 73.58918762207 837.38909912109 75.029777526855 856.10614013672 78.436485290527 769.99426269531 79.051979064941 844.32019042969 83.050064086914 1868.5364990234 92.650024414062 781.30126953125 93.070960998535 1619.0718994141 97.065628051758 918.796875 99.925857543945 923.59027099609 100.75956726074 1044.1186523438 102.2952041626 965.65356445312 102.69267272949 897.91967773438 106.00702667236 880.98614501953 106.32099914551 925.0986328125 107.08650970459 2906.1472167969 112.98558044434 2886.2521972656 116.40692901611 870.91467285156 116.75255584717 889.03497314453 121.10224914551 2966.6960449219 121.14918518066 833.67651367188 127.64923858643 806.74975585938 131.90974426269 796.76165771484 135.11787414551 3607.0842285156 149.13356018066 3419.0620117188 153.12852478027 1450.6591796875 154.3212890625 921.76489257812 161.13328552246 1009.0720825195 163.0764465332 1679.1195068359 163.14929199219 1454.1016845703 166.45027160644 927.88079833984 172.03398132324 895.61853027344 177.09205627441 1760.5926513672 177.16481018066 1412.7890625 188.94921875 1500.9857177734 189.16484069824 1468.9108886719 191.10783386231 1230.4853515625 191.18045043945 1547.6859130859 192.96951293945 892.06121826172 203.1805267334 3087.2087402344 205.12312316894 911.07861328125 214.99362182617 1922.6555175781 230.67942810059 968.62622070312 232.984375 2106.4594726562 238.99447631836 847.43798828125 241.60504150391 827.55065917969 245.15473937988 887.58349609375 245.19145202637 2463.3771972656 245.22724914551 7868.5869140625 247.20620727539 916.7529296875 257.22732543945 8869.59375 259.00039672852 1259.5635986328 263.20108032227 1538.1442871094 271.20666503906 1749.9313964844 273.22256469727 12364.9765625 274.89495849609 1934.6303710938 275.23794555664 17736.544921875 278.98754882812 4023.7338867188 283.20700073242 3083.5358886719 289.21737670898 23149.697265625 290.98553466797 1054.6600341797 291.23303222656 3628.8127441406 298.99395751953 2816.1513671875 301.21728515625 51171.25390625 311.58840942383 927.99658203125 317.2119140625 2633.7819824219 318.98141479492 1587.7718505859 318.99954223633 1482.37109375 319.02047729492 1281.2122802734 319.03768920898 972.21075439453 319.22787475586 137445.359375 320.23138427734 3067.4741210938 END IONS BEGIN IONS SPECTRUMID=1209 NAME=20-hydroxy-PGF2alpha (LMFA03010029) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCCO)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H34O6 INCHI=InChI=1S/C20H34O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-19,21-24H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=369.2283 COLLISION_ENERGY=30 RTINSECONDS=3.87 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=82 52.25959777832 1374.6257324219 55.311496734619 1143.7332763672 57.034103393555 1282.2080078125 58.463848114014 1338.5936279297 59.012603759766 1301.6325683594 59.013412475586 7436.6987304688 67.605133056641 1338.7351074219 68.447425842285 1325.8952636719 71.013565063477 5494.029296875 72.266395568848 1345.9979248047 73.903938293457 1585.4934082031 76.834754943848 1428.5601806641 78.272529602051 1234.0153808594 83.050010681152 3441.5971679688 90.602043151855 1415.3035888672 90.681945800781 1424.3636474609 91.239562988281 1356.5151367188 97.065589904785 1569.8533935547 97.94075012207 1321.2811279297 111.08155822754 7245.427734375 112.98555755615 1877.6896972656 115.07635498047 9229.4658203125 115.47583007812 1671.7702636719 116.88017272949 1413.7078857422 129.09197998047 5792.9555664062 131.1828918457 1278.7485351562 136.83483886719 1153.3305664062 137.0969543457 4548.7333984375 141.6335144043 1238.4870605469 147.11776733398 2147.4165039062 149.24580383301 1199.1022949219 165.12831115723 14126.97265625 171.1026763916 21867.134765625 173.13339233398 6557.0932617188 174.92100524902 1710.3697509766 181.12333679199 6103.0004882812 186.69410705566 1473.4616699219 189.12867736816 2369.1025390625 191.1076965332 5121.9663085938 191.14398193359 8754.7861328125 193.12336730957 39986.24609375 199.11285400391 1248.9638671875 204.36810302734 1450.1053466797 207.13916015625 3128.2736816406 209.11828613281 35727.16796875 209.15480041504 10678.169921875 210.90031433106 5708.8852539062 212.30752563477 1527.1103515625 217.12342834473 14789.720703125 217.55749511719 1350.3299560547 218.48199462891 1337.3765869141 219.13877868652 3088.4655761719 221.1180267334 9010.6787109375 227.1651763916 4585.7724609375 235.13391113281 22631.341796875 235.17037963867 7517.1630859375 245.19108581543 7818.9624023438 253.14442443848 2991.78515625 253.18122863769 1691.400390625 263.20169067383 37909.30078125 271.20678710938 16550.203125 279.19665527344 10794.501953125 281.21237182617 1988.7697753906 282.89874267578 8323.1328125 284.87866210938 2613.5632324219 289.18130493164 10238.81640625 289.21734619141 15417.916992188 297.18591308594 2683.6301269531 297.20715332031 5332.880859375 302.83401489258 3303.8513183594 307.19146728516 73580.2890625 315.19665527344 13282.459960938 325.20205688477 245906.5 326.20608520508 1851.5988769531 326.88882446289 11657.1328125 333.20721435547 26871.8359375 342.77947998047 1707.2253417969 347.58499145508 1474.6411132812 351.21765136719 48165.39453125 359.02505493164 1642.7781982422 369.2282409668 311915.21875 370.23217773438 3538.4636230469 END IONS BEGIN IONS SPECTRUMID=1217 NAME=5S,12S-DiHETE (LMFA03060101) SMILES=C(CCC[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CCCCC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=30 RTINSECONDS=15.07 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=48 55.884860992432 4378.3022460938 57.034114236852 11823.171875 59.013416617444 206592.03125 69.034232127327 8984.833984375 71.013535541311 105255.56835938 81.070693969727 4277.9301757812 81.892127990723 4168.6323242188 83.049903869629 7633.1630859375 85.065332891394 8325.9655761719 93.034240722656 8312.306640625 95.050102233887 6641.6342773438 107.05039215088 6287.8671875 109.06565264886 15241.590820312 111.0451965332 11430.3359375 113.0242767334 11879.356445312 123.08149719238 61254.359375 129.05562634448 144307.26171875 133.10246276856 4141.6186523438 135.08129882812 22505.759765625 141.05563354492 18329.203125 151.07653808594 4771.96484375 151.11277770996 53231.96484375 153.05586242676 8571.1435546875 153.12850952148 18656.8125 155.07162475586 6024.6069335938 159.08177185059 4648.8515625 161.09703063965 14929.946289062 163.14900450544 3532.1474609375 167.07106018066 12211.56640625 175.14866871747 853.2001953125 176.98666381836 5364.5395507812 177.09161376953 22273.94921875 179.07099914551 4488.568359375 180.51370239258 4349.353515625 181.08674621582 30162.509765625 195.10252380371 201198.65625 196.10620117188 6247.1762695312 199.12327575684 4659.2001953125 203.18070547809 26823.821777344 205.08724975586 7915.548828125 215.90294909462 443.26953125 217.21849060059 3996.6809082031 245.1905670166 11141.793945312 273.22288582613 13820.1640625 299.20370483398 6397.2958984375 317.21187993118 52527.95703125 334.98559597725 3747.8122558594 335.22287651416 81436.740234375 END IONS BEGIN IONS SPECTRUMID=1218 NAME=5S,15S-DiHETE (LMFA03060010) SMILES=C(O)(=O)CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=30 RTINSECONDS=14.01 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=42 50.904411315918 4385.9692382812 56.033866882324 4450.3178710938 57.034051362164 3979.4892578125 59.013416085542 52400.2109375 67.055002110141 6373.3896484375 69.034437996896 1609.4521484375 71.013617178429 11028.703125 75.20637512207 5128.4150390625 99.081740427879 3242.9638671875 107.0867767334 6052.75390625 109.06575942466 1242.8203125 113.09705451079 23344.642578125 115.03998944968 97201.90625 117.45780944824 5085.5146484375 119.08666110123 24869.431640625 121.10238651788 9660.099609375 129.05545028775 12706.21484375 139.11318365675 4082.2236328125 141.05621337891 5402.509765625 149.13349901421 8716.6982421875 155.07080078125 5203.4086914062 163.11283758775 503.2451171875 163.14936327121 9229.8857421875 167.07112121582 5509.3154296875 173.13323974609 39240.75 175.14923230748 12757.826171875 176.98767089844 7109.3286132812 191.14518737793 6149.6103515625 192.95919335456 700.6552734375 201.16491974809 95098.078125 210.99963378906 7672.7680664062 212.88154602051 5642.0151367188 217.12385559082 6438.51953125 227.18124389648 7285.2626953125 231.22599792481 5510.892578125 235.13381388989 8744.791015625 255.21187095561 73386.203125 273.22300681028 5678.630859375 294.98156921765 196.7880859375 299.20281982422 8004.720703125 317.21282946966 12082.283203125 335.22257316265 10813.1015625 END IONS BEGIN IONS SPECTRUMID=1219 NAME=5S,6R-DiHETE (LMFA03060017) SMILES=C(/C=C\CCCCC)/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=30 RTINSECONDS=18.03 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=87 50.48714066 2113.462646 52.1178093 1964.895386 56.98345184 1880.731812 57.03421783 6086.589355 58.35998917 2092.654785 59.01345825 77954.39844 65.03941345 1941.243164 65.49543762 1976.55603 69.03430176 55385.30859 70.60948944 2421.075684 70.78448486 2202.903076 71.01361084 35931.66016 71.0499115 2602.209229 73.02929688 9130.579102 73.21246338 2392.08667 80.89089203 2410.919678 81.88024902 2143.943359 82.03617096 1906.427856 83.05010223 12785.8457 83.09240723 2234.591309 84.92534637 2251.382568 86.58247375 2076.039307 87.04504395 7130.287109 91.2822876 2022.561646 95.05016327 9147.216797 95.502388 2286.125 97.02961731 7585.705566 97.06601715 5539.121094 99.04523468 5956.186035 99.08152771 2737.636963 99.69325256 2032.036865 101.0608902 2631.0625 106.9466476 1956.000488 107.322197 2164.005859 108.0578995 2449.227783 109.0658264 7609.594727 113.0242844 3399.814697 113.6808243 2207.103271 115.0400085 268946.9375 115.0764236 2416.309814 123.0814133 3703.910156 126.3754272 2272.795654 129.0557404 8572.399414 141.0556488 4125.504395 143.0348663 2224.94458 143.0712891 3169.822021 144.0428314 7513.045898 145.0505981 57364.75 149.1334839 5011.073242 153.0558777 2761.677246 159.0664673 2068.931396 163.1492157 52735.44531 175.1494141 4760.011719 176.9880829 4812.991699 189.1648407 65215.51953 189.5182037 2189.057129 192.9586487 3845.670654 193.1909027 1979.222168 201.1651154 3367.170898 203.1804199 20405.51367 217.1604004 2253.588867 219.1753845 43835.76563 228.9897919 2252.981934 231.0049896 2640.574707 234.7620697 4663.642578 245.19104 4713.819336 246.9991455 2488.550537 248.9962158 2680.320557 255.2120056 5740.344727 263.2018738 2511.33374 266.9861145 4862.016602 273.2225952 27693.55664 274.9941406 3185.909424 281.4237366 2040.244019 282.5447388 2045.26001 294.9811707 10699.78906 295.000946 3848.557373 299.2019043 5039.750488 314.9876404 9538.842773 315.0063477 6745.513184 317.2122192 28843.92578 330.5114746 2262.989258 334.9942627 7135.350586 335.0135498 2526.973389 335.223114 5706.794922 342.5737915 2562.584961 355.2631226 2321.257813 END IONS BEGIN IONS SPECTRUMID=1306 NAME=PGE2 (LMFA03010003) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=30 RTINSECONDS=9.44 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=72 50.703311920166 2279.5258789062 55.420860290527 2163.7668457031 59.01346206665 7039.8725585938 64.695823669434 2463.7905273438 67.054977416992 6031.7319335938 72.737640380859 2328.361328125 73.594673156738 2209.0708007812 77.712257385254 2616.6528320312 79.035301208496 2180.052734375 80.663467407227 2352.3669433594 81.891090393066 2242.9870605469 86.042724609375 2243.9099121094 94.005310058594 2618.8063964844 95.050201416016 5215.2275390625 99.528762817383 2305.1008300781 102.03957366943 2573.943359375 102.14228820801 2241.5756835938 105.7607345581 2363.525390625 107.0502243042 9630.6982421875 107.67984008789 2353.3232421875 109.06589508057 16956.443359375 111.08148193359 2595.7509765625 111.40782165527 2405.0244140625 113.09719848633 24367.814453125 115.47978973389 2586.8254394531 121.06587219238 6499.4428710938 123.86206054688 2249.529296875 130.38740539551 2368.6284179688 135.08142089844 11932.56640625 137.09733581543 2666.6628417969 159.08152770996 5200.05859375 163.11279296875 11942.266601562 173.09715270996 4830.9096679688 174.10505676269 8179.8823242188 175.11288452148 37954.51171875 177.91511535644 2715.4724121094 179.2727355957 2415.4260253906 187.00987243652 2799.3205566406 187.11280822754 5077.6479492188 188.12045288086 4809.21484375 189.03143310547 2260.02734375 189.12854003906 143456.84375 190.13201904297 2970.6943359375 191.14411926269 11297.904296875 192.95863342285 7846.361328125 204.11558532715 5487.0942382812 206.13127136231 9534.5302734375 207.10279846191 10897.69140625 217.16006469727 19073.470703125 220.76773071289 2633.9699707031 221.11836242676 3318.2775878906 231.10269165039 4516.779296875 233.11839294434 7338.24609375 235.13395690918 34679.6171875 243.17524719238 3787.3063964844 253.19673156738 3287.6279296875 262.46304321289 2914.6677246094 268.20904541016 2482.7126464844 269.19177246094 3299.9545898438 271.20700073242 342582.71875 272.21051025391 3418.88671875 280.3708190918 2787.3352050781 289.21701049805 2972.2978515625 297.18609619141 3446.935546875 297.97738647461 2757.4331054688 298.55233764648 2952.8002929688 302.83422851562 5060.9873046875 304.72964477539 2430.6408691406 315.19662475586 57365.08203125 333.20721435547 40319.9375 351.08786010742 3377.2004394531 366.22415161133 2766.9914550781 END IONS BEGIN IONS SPECTRUMID=1307 NAME=PGE2-d4 (LMFA03010008) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H28D4O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=355.2429 COLLISION_ENERGY=30 RTINSECONDS=9.4 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=74 50.202564239502 2367.0200195312 51.736930847168 2557.4968261719 56.9714012146 2401.7736816406 57.034103393555 3247.7097167969 57.185916900635 2302.9650878906 59.013401031494 8442.8837890625 60.40117263794 2225.8645019531 60.624649047852 2259.9106445312 63.970664978027 2270.0568847656 64.14917755127 2134.1713867188 67.594581604004 2066.3308105469 70.073867797852 3529.904296875 78.405654907227 2262.7023925781 83.078140258789 2423.8461914062 85.338264465332 3071.9240722656 88.481773376465 2962.8703613281 91.207336425781 4092.9506835938 97.062721252441 3277.9521484375 99.009635925293 2273.3225097656 102.25254821777 2489.4802246094 103.3095626831 2741.5539550781 109.06575775147 2630.1247558594 110.07201385498 8857.3095703125 111.07833099365 7405.0913085938 112.39933013916 2554.5864257812 113.09703826904 27334.88671875 115.90715026856 2303.4035644531 122.07190704346 3276.4753417969 137.09403991699 4198.384765625 144.15351867676 2278.4475097656 144.54080200195 2249.0080566406 146.06932067871 2479.71875 150.29606628418 2256.1394042969 150.7692565918 3653.9990234375 153.34469604492 2725.2658691406 159.11897277832 2407.2763671875 167.13775634766 5643.8486328125 176.11521911621 3215.9816894531 177.12263488769 3110.2822265625 178.1300201416 4475.2006835938 179.1378326416 35548.015625 180.31108093262 2566.4873046875 187.12715148926 2715.1628417969 189.12875366211 4338.36328125 189.14318847656 2486.3801269531 193.15341186523 177833.203125 195.16896057129 6089.4633789062 204.11552429199 8518.8857421875 206.13101196289 9128.8798828125 208.74517822266 2597.2214355469 211.12760925293 13459.274414062 213.14346313477 3237.2033691406 215.32632446289 2600.9182128906 218.16581726074 9367.494140625 219.17230224609 8587.478515625 221.08435058594 2355.642578125 221.14862060547 3240.1491699219 225.14309692383 4779.8725585938 237.14338684082 10514.984375 239.15895080566 36654.80859375 243.36106872559 2575.7229003906 245.18783569336 7598.5063476562 251.81663513184 2498.7495117188 271.88330078125 2595.3041992188 275.23165893555 420882.46875 276.23516845703 9191.41015625 285.99761962891 2950.7602539062 293.24298095703 3140.1584472656 295.09585571289 4588.6865234375 301.21102905273 7783.447265625 305.00759887695 2698.0046386719 319.22143554688 82214 337.23226928711 58139.07421875 353.39422607422 2610.8071289062 END IONS BEGIN IONS SPECTRUMID=1220 NAME=5S,6S-DiHETE (LMFA03060018) SMILES=C(/C=C\CCCCC)/C=C\C=C\C=C\[C@H](O)[C@@H](O)CCCC(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=30 RTINSECONDS=18.49 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=79 51.32697296 1760.295654 51.72645187 1619.766357 53.85020828 1710.789795 59.01347733 76917.35938 59.56132507 1657.700073 66.47514343 1763.755249 68.86801147 2182.480713 69.03433228 3886.85791 69.35762024 1819.402588 71.01366425 17740.10938 71.0499649 2248.492432 71.97085571 1769.409058 73.02934265 2111.059326 73.67549896 1873.763428 78.08054352 1622.382446 81.88380432 1959.632324 83.05006409 7849.904297 87.04503632 7165.551758 92.30237579 1855.544556 93.77092743 1783.402466 95.05015564 3926.021484 97.02957916 4308.921875 97.06594086 5234.757813 99.04515076 4822.524414 102.2850571 1834.81189 103.4100876 1667.16272 106.6155014 1954.169678 108.0581284 13840.98047 109.0659027 2882.843994 109.1059723 2464.667725 115.0400238 426285.5938 123.081604 4872.172852 125.5051727 1837.882568 131.3780975 1637.457397 132.2262726 1742.617065 144.0428162 6723.004395 145.0505524 2534.873047 159.0662079 2634.225342 161.0646057 1755.436035 163.1492157 57659.82031 165.1286926 1911.111816 174.6942902 2273.730469 176.9881134 3197.061279 177.0289459 1857.727173 186.9986115 1950.812134 189.1647186 14649.24414 191.1808014 1974.043335 199.1494751 2829.181641 201.1651001 8737.352539 203.1809692 2845.169678 205.2801208 1819.997192 210.3820038 1818.450439 210.9989777 1980.753174 217.1599121 3657.651123 219.1755066 43355.15625 228.9897766 2370.479492 231.005127 3304.06958 232.4908905 1955.534058 234.7611237 4792.017578 246.9987335 2718.007324 247.1170654 1879.074463 254.9883118 2160.274902 255.2121277 5898.174805 263.2019653 2158.321533 266.9866638 4220.458984 273.2225037 24657.81055 274.9944153 2551.775146 285.9026489 2011.430054 291.2333069 4854.595703 293.6559143 1913.955322 294.9813232 6589.061035 295.0000916 4024.370117 314.9881592 9242.950195 315.0058899 1936.966553 317.2119751 10622.93066 334.9768677 2165.734619 334.9941406 5217.487305 335.0134888 3979.633057 335.2230835 11810.67383 END IONS BEGIN IONS SPECTRUMID=1221 NAME=(+/-)5,6-DiHETrE (LMFA03050004) SMILES=C(/C=C\CC(O)C(O)CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,10-9-,13-12- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=30 RTINSECONDS=18.89 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=84 51.246925354004 797.09197998047 51.269313812256 827.43829345703 51.380115509033 775.32330322266 54.122623443604 774.33697509766 55.467582702637 858.10791015625 57.034118652344 1954.8547363281 58.514617919922 820.8408203125 59.01346206665 29995.927734375 59.881832122803 823.64636230469 67.435882568359 817.75775146484 69.034355163574 1370.8345947266 70.255493164062 826.60968017578 71.012519836426 1778.1138916016 71.013595581055 31251.98828125 71.049995422363 4593.3193359375 73.029251098633 19557.376953125 73.065628051758 1046.0778808594 73.905685424805 828.22760009766 80.272994995117 1010.1127319336 83.050109863281 6670.7690429688 85.029373168945 2199.8479003906 85.065727233887 1958.111328125 87.044853210449 951.54522705078 88.587249755859 807.75085449219 91.241333007812 819.31176757812 94.767028808594 821.98803710938 94.901641845703 891.89739990234 95.53800201416 1073.6197509766 97.029518127441 12192.157226562 99.045196533203 6102.9443359375 100.02436828613 829.70245361328 101.0608291626 30962.212890625 101.51796722412 868.26007080078 102.29176330566 1126.8638916016 104.15957641602 904.03173828125 112.9854888916 1395.0671386719 115.04000091553 13720.724609375 115.07646179199 3767.8576660156 116.02416992188 896.30548095703 127.03998565674 3911.4440917969 129.05575561523 3036.9558105469 134.30868530273 877.34356689453 141.05548095703 1125.6025390625 145.05061340332 99424.125 148.84858703613 886.53497314453 150.82745361328 947.13232421875 155.07138061523 1028.1988525391 163.14915466309 4449.1713867188 165.22697448731 888.21826171875 168.67701721191 881.53796386719 177.16487121582 1354.4801025391 190.16059875488 913.38793945312 191.18048095703 18600.86328125 196.46095275879 994.37121582031 203.18051147461 3653.1608886719 205.19598388672 1562.5106201172 219.17527770996 4229.6303710938 220.78936767578 996.55072021484 232.76057434082 932.90356445312 232.98461914062 1687.6452636719 247.2067565918 2957.4592285156 250.99552917481 975.78131103516 251.02778625488 814.3759765625 252.98992919922 1069.9230957031 257.2275390625 6028.83203125 259.20755004883 1512.6392822266 272.82769775391 995.24517822266 273.22268676758 928.31872558594 275.23788452148 2650.7194824219 276.99118041992 959.60931396484 296.99694824219 1160.7196044922 301.21762084961 5200.5048828125 316.98419189453 2837.6325683594 317.00173950195 1311.0745849609 319.22790527344 39068.359375 335.22268676758 2092.1596679688 336.99081420898 1643.4675292969 337.0087890625 1033.7679443359 337.20574951172 3340.3662109375 337.23858642578 80824.71875 338.24197387695 2040.4437255859 340.44891357422 882.54058837891 347.59375 909.19213867188 347.60525512695 1175.4659423828 END IONS BEGIN IONS SPECTRUMID=1222 NAME=(+/-)-5-HEPE (LMFA03070027) SMILES=C(CCCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=30 RTINSECONDS=19.96 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=90 50.62778091 2020.628662 50.68769073 1792.462524 50.81391907 2067.32959 53.71543884 2119.7229 54.26886368 2093.584717 56.43196106 2175.947998 57.03417969 11817.29102 59.01348495 125945.0078 59.37278366 1901.623901 59.42939377 1849.751831 60.74172211 1905.683472 61.82212448 2021.166748 62.06451416 2037.154785 64.25995636 1941.354126 66.7084198 2084.487061 67.03792572 2111.506104 67.50685883 2372.979492 69.31880188 1921.347656 69.41092682 1968.932495 71.01365662 13069.80176 73.90862274 1885.734497 73.90997314 2106.630371 75.46772003 2021.499023 78.92815399 1878.128174 80.08300018 1802.056763 81.11876678 1800.89917 81.89406586 2222.651611 84.85057068 1897.002075 85.06578827 4385.172852 85.50384521 2079.526123 86.18864441 1927.351563 92.15103149 1885.21228 93.07111359 5873.983398 96.99061584 1910.797729 98.86117554 2127.43042 102.2949982 2011.010498 105.4962616 2654.732178 107.0864334 3276.526123 108.9019775 1899.092896 109.1238098 2480.733398 111.045105 2368.734863 111.2347488 2350.374023 115.0400238 304429.4688 117.0708923 3434.446777 119.0866623 4583.603027 121.1022415 23804.49609 121.1305847 2011.281128 128.0192108 2396.612549 129.055542 7699.458496 133.1022491 3076.740234 135.1180267 7461.107422 141.0556641 2798.798584 147.118042 9760.594727 147.3048706 2369.918457 149.1336365 8781.789063 149.8738403 2036.73877 156.3474579 2172.33667 163.1493378 3759.279785 175.1491852 5900.62207 190.7657471 2094.755859 190.9860229 3007.216309 201.164917 57339.21094 203.1803894 2338.47168 210.9991455 2125.016357 211.7269287 2147.097168 221.154892 2897.790527 222.8395081 4455.858398 227.1804047 3834.572998 232.9843292 2160.462402 234.9757843 3482.182129 245.1911621 3744.086426 248.996048 3287.257568 255.2045135 3102.326172 255.2120056 57208.13672 256.9845581 14189.80078 257.0038147 4004.158936 257.0493164 1959.695557 263.3997498 2364.762451 276.990387 10743.24512 277.0097351 2839.032471 282.8049316 1993.859497 296.9797363 3269.616943 296.9967651 11619.70801 297.8799133 2183.371582 299.07547 2194.062744 299.2015381 18462.56445 316.9842834 9920.145508 317.0024719 4022.849121 317.0232239 2339.112793 317.2120667 27578.09375 END IONS BEGIN IONS SPECTRUMID=1223 NAME=5-HETE (LMFA03060084) SMILES=C(O)(=O)CCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=30 RTINSECONDS=22.3 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=25 57.033882141113 6458.9038085938 59.013431549072 108326.9765625 60.153705596924 3476.2221679688 69.19255065918 3548.4936523438 71.013557434082 14105.482421875 107.9104385376 4247.6577148438 115.03994750977 256387.5 115.47215270996 4084.9543457031 129.05558776856 11289.391601562 147.4362487793 3801.275390625 149.13279724121 4083.1354980469 177.16441345215 7011.3540039062 203.18016052246 75485.0625 214.9924621582 8073.0678710938 216.13130187988 5906.244140625 232.98532104492 6543.8061523438 247.20628356934 4845.6728515625 254.9852142334 4506.6689453125 257.22708129883 59145.19921875 257.25512695312 6660.8344726562 278.98431396484 28009.41015625 298.99291992188 11587.646484375 301.21658325195 41459.453125 318.98394775391 12865.8125 319.22735595703 33752.97265625 END IONS BEGIN IONS SPECTRUMID=1224 NAME=5-HETrE (LMFA03050028) SMILES=C(/C/C=C\CCCCCCCC)=C/C=C/C(O)CCCC(=O)O FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=321.2435 COLLISION_ENERGY=30 RTINSECONDS=23.95 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=58 50.02043915 3913.179199 53.9157753 4481.905273 54.14916992 3804.032715 57.03416824 20743.18359 59.01275635 15200.91797 59.01346588 237531.75 60.34287262 4109.233398 61.0781517 3949.011963 62.7141304 4823.258789 63.94224167 3605.158936 66.5022583 3736.079346 67.61579895 4382.760254 71.01366425 24505.34375 73.26757813 4000.006348 73.90686798 5221.849609 77.74957275 4087.002197 82.14163208 4199.308105 88.16815948 3846.414551 97.04525757 3963.443115 101.484436 3831.693359 102.2894287 4322.892578 104.0440979 4110.090332 108.1228027 4916.515625 109.0200043 4524.701172 109.5528336 4711.491699 115.0400085 623354.5 115.6763992 4008.237305 118.319252 4222.220215 127.013916 3907.774658 129.0556946 16157.09863 131.3841705 3587.935059 132.5122681 4370.523438 141.0557556 5029.168457 174.923233 4580.338867 179.3869934 4364.729492 195.1392365 7097.442383 198.0977936 4252.729492 205.1961365 302083.6875 221.1907043 4945.123535 231.2119751 13810.88281 239.1287079 4915.748047 249.2228241 21597.12695 259.2431335 176658.25 260.6450806 4175.924316 260.9960632 7452.499023 261.2229614 5276.044922 277.2536316 13065.89063 280.9846191 8433.091797 281.0028381 10180.67383 295.2953796 4304.679688 299.3501587 4973.423828 300.9907837 15044.25293 301.009491 8071.203125 302.8379211 6116.96582 303.2330322 144292.5469 320.9968262 12230.9541 321.2113037 6363.299805 321.2435608 89827.50781 END IONS BEGIN IONS SPECTRUMID=1225 NAME=5-Oxo-ETE (LMFA03060011) SMILES=C(O)(=O)CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=30 RTINSECONDS=23.33 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=93 54.20053864 4289.138672 54.62350082 4210.606934 56.49000168 4352.487793 57.03416443 55042.91016 57.36942673 5374.12207 59.01276398 35078.90234 59.01345825 608774.0625 59.23513031 4407.231445 60.33392334 4632.856445 62.72924805 4178.237305 67.03218842 4000.530029 69.03430176 53694.48047 71.01359558 183673.0156 71.07384491 4088.868164 71.15205383 4143.993164 72.41325378 4134.612305 78.0013504 4277.26709 81.80934906 4438.887695 81.8877182 5185.466797 83.05004883 37400.46094 83.39731598 4348.825195 85.06578827 28294.1582 89.00440216 5154.561523 95.05010986 6943.741211 97.06583405 5212.433594 98.25949097 4137.507813 98.86621857 4543.499512 99.64460754 5400.531738 102.0348206 4664.238281 102.9417953 4358.856445 106.8022156 4944.266113 107.0501251 5802.448242 109.0658569 121081.4375 110.0682755 4086.540771 111.0450745 33880.68359 111.0814438 18187.01563 112.1836548 4110.754883 113.0243912 47698.9375 121.065834 13402.15625 123.0815277 19586.99805 124.3338318 4366.570313 129.0557404 150296.9219 135.0814209 7286.193848 135.1178894 6190.44873 141.0557098 48394.65625 143.518219 4941.905762 148.0891724 4768.880859 149.0971069 7794.839355 149.1333923 42042.14063 153.0556793 39785.84375 155.0713348 41138.66406 156.7039642 4333.584961 157.3938446 4320.203125 161.0970612 8622.299805 163.1492157 156000.3594 165.0556793 8903.888672 167.0712891 36243.29297 174.9147949 4709.129395 175.1491089 96565.66406 177.164856 13734.04395 179.071228 11575.3125 181.0872345 10821.60352 183.8653564 4661.185547 187.1492462 14638.39551 191.0717621 5995.421387 193.0866699 5100.133301 201.1652679 5620.24707 203.180481 434084.125 203.2710571 4329.640137 204.1842041 4684.849121 205.1962433 10869.01465 207.175415 4436.09668 207.952774 5496.994629 217.1597595 7005.608887 222.8390656 6290.757813 227.180542 11223.31543 229.1596375 7395.436523 234.2627563 4581.96875 234.9759216 7366.609863 245.1909943 82827.28125 255.2119293 50096.125 256.9844055 14260.99219 257.1912231 44390.92188 266.9863281 7432.296387 273.2225952 166218.5156 276.9904175 15483.71094 296.9801025 4576.787598 296.9963074 12147.52148 299.2016296 77658.04688 316.9837952 20266.83398 317.0016785 9795.636719 317.2121887 355142.125 324.2416687 4740.325195 END IONS BEGIN IONS SPECTRUMID=1226 NAME=epi-Lipoxin A4 (LMFA03040003) SMILES=C(/C=C/C=C/[C@H](O)[C@@H](O)CCCC(O)=O)=C/C=C/[C@@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=30 RTINSECONDS=11.02 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=96 52.139667510986 1906.6037597656 56.335704803467 1986.5250244141 58.167255401611 1870.7526855469 58.572601318359 1944.4610595703 59.013446807861 41522.40625 60.380935668945 1925.4862060547 60.992744445801 2473.7478027344 63.195529937744 1897.6781005859 69.034408569336 8607.4638671875 71.013603210449 13457.060546875 73.029304504395 4330.984375 73.908668518066 2071.4660644531 81.034393310547 5556.2563476562 83.050102233887 8682.15234375 83.982955932617 1900.7492675781 85.029579162598 2813.3146972656 91.055320739746 3555.1965332031 91.345237731934 1930.5035400391 94.73120880127 2156.6906738281 95.01082611084 1838.84375 95.050086975098 13253.1484375 97.029525756836 4677.021484375 97.06600189209 4309.052734375 97.915245056152 1853.11328125 99.04515838623 31868.94140625 99.081535339355 4520.3989257812 101.06079864502 2770.0690917969 101.73290252685 1904.1931152344 102.29591369629 2236.7197265625 106.04239654541 4326.8647460938 107.08655548096 4721.208984375 109.06588745117 2596.3364257812 113.06076049805 4094.9392089844 113.09719085693 15119.185546875 115.03998565674 215799.03125 115.48199462891 2626.8220214844 117.07084655762 11191.264648438 120.88285064697 2126.4482421875 121.06581878662 6960.359375 123.08151245117 2699.0744628906 124.05313110352 2362.9401855469 127.03978729248 3554.2092285156 133.06590270996 8952.2666015625 135.08152770996 65564.1953125 135.1178894043 2144.9047851562 139.0763092041 2016.123046875 139.11285400391 8619.439453125 143.03491210938 5174.9555664062 143.07119750977 3022.1633300781 144.04272460938 30402.6875 145.05070495606 9453.9287109375 147.08146667481 3538.3059082031 149.13359069824 5379.5537109375 160.08949279785 3444.88671875 161.09722900391 3493.8466796875 161.13354492188 2875.4265136719 163.11277770996 2468.1669921875 163.14918518066 10845.315429688 165.12867736816 4997.02734375 175.11259460449 2758.2416992188 175.14935302734 4075.5180664062 175.88813781738 2059.4470214844 179.14407348633 4118.1240234375 181.45826721191 2044.3001708984 187.0099029541 3526.3452148438 189.12849426269 24370.93359375 189.1649017334 12770.908203125 189.43182373047 1961.4844970703 191.14421081543 4190.427734375 192.95864868164 9643.162109375 193.08703613281 2926.8225097656 199.14900207519 11965.224609375 201.16464233398 2008.5899658203 207.13893127441 2878.2587890625 217.15969848633 138196.921875 227.29859924316 2103.1689453125 233.11817932129 3983.9436035156 235.17034912109 37287.26953125 244.98408508301 3016.0725097656 246.99998474121 3987.4243164062 253.19604492188 2275.6589355469 263.13043212891 2032.3851318359 271.20678710938 22984.896484375 282.98114013672 2958.1711425781 289.21734619141 14080.233398438 296.76644897461 1805.6204833984 302.83297729492 4575.234375 302.98693847656 2943.0615234375 307.2278137207 5531.8930664062 310.97750854492 2690.6638183594 310.99435424805 1843.1936035156 315.19677734375 4227.361328125 317.95654296875 2562.7944335938 333.20642089844 2103.4807128906 351.21807861328 6852.875 360.2145690918 2006.8249511719 END IONS BEGIN IONS SPECTRUMID=1227 NAME=6-keto-PGF1alpha (LMFA03010001) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O FORMULA=C20H34O6 INCHI=InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=369.2281 COLLISION_ENERGY=30 RTINSECONDS=6.59 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=42 55.014766693115 1970.3792724609 59.013088226318 1722.0255126953 61.630062103271 1546.5386962891 71.013053894043 2385.1459960938 83.050033569336 17924.30078125 99.082221984863 2066.7883300781 105.07089233398 3115.3605957031 112.98540496826 2655.1809082031 113.09648895264 3821.9125976562 120.05773925781 1826.7174072266 121.0659866333 3934.9582519531 123.08129882812 2901.2365722656 136.70820617676 1700.9647216797 137.09680175781 7990.8671875 143.07122802734 7612.2333984375 149.060546875 1830.9263916016 163.11277770996 44216.41796875 166.91090393066 1918.8432617188 185.0710144043 1694.91796875 187.14907836914 5789.7973632812 189.12870788574 5925.3017578125 205.16033935547 10131.211914062 207.1025390625 51423.10546875 210.90132141113 4768.669921875 215.10897827148 3128.9963378906 215.50811767578 3125.3850097656 223.16963195801 3131.46484375 233.11822509766 7657.70703125 245.19073486328 37508.54296875 263.20071411133 12961.973632812 271.20571899414 4702.1640625 279.19659423828 1919.2171630859 282.89971923828 8926.0283203125 289.18084716797 21435.93359375 289.21514892578 3647.8674316406 307.19204711914 14985.682617188 315.19577026367 19824.533203125 325.20263671875 8439.4375 326.88751220703 8135.107421875 333.20751953125 18009.25390625 351.21740722656 14177.239257812 369.22805786133 74504.734375 END IONS BEGIN IONS SPECTRUMID=1228 NAME=6-trans-12-epi-LTB4 (LMFA03020014) SMILES=C([C@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O)/C=C\CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=30 RTINSECONDS=14.15 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=117 50.13860321 1598.111572 50.6200943 1302.224487 50.98643875 1283.764404 53.84638214 1342.203735 54.33986282 1183.633667 55.20880508 1134.466675 55.21916962 1464.265259 55.26918411 1182.279053 57.03414917 10616.47363 58.91517639 1190.642212 59.01276016 11023.55469 59.0134697 204521.5625 60.02518082 1303.950439 60.6298027 1295.935791 65.08123016 1220.370605 65.97556305 1469.834717 67.7684021 1330.835571 69.03437805 10122.70117 69.33563232 1295.187866 69.62679291 1293.972534 71.01361847 95960.01563 71.32762909 1356.489868 72.48905182 1211.251221 73.89626312 1434.524536 74.65739441 1223.799072 81.03430176 1361.406006 83.05004883 4778.777832 85.06581116 6107.881348 91.23394775 1272.115845 93.03450775 4854.486328 94.28514862 1186.579224 94.9906311 1234.10022 95.0501709 4117.437988 99.87442017 1315.914795 102.2817917 1663.218018 107.0502319 3173.395264 109.0345764 1332.525269 109.0658493 18567.90234 111.0449371 4351.765625 112.9855576 1849.292847 113.0243225 8850.875 121.0657578 3005.121826 123.0815353 47642.08594 123.9482803 1709.255859 129.0557251 64303.86328 133.1023102 4033.144531 134.9661255 1226.239868 135.0814972 20408.12109 137.0971069 1681.365356 139.1127777 2080.287109 141.0557251 11190.31934 143.2283478 1212.154785 149.1335449 1687.688354 151.0762787 1340.642944 151.1128082 47436.40234 152.2741241 1308.351318 153.0557098 9494.65332 153.1284637 6109.376465 155.0713501 5646.334961 157.123291 1341.107666 159.0815735 3406.401123 161.0971222 9259.37793 163.1492462 15442.82227 165.2395172 1328.417969 166.5999603 1520.639526 167.0713959 4916.083008 170.9874725 2514.937988 171.7874756 1361.87854 175.1489105 6200.094238 176.9881744 2850.195557 177.0919647 16501.03125 179.0713043 5283.531738 181.0869751 16376.37402 188.6261292 1242.302612 191.1077271 6040.907227 192.9584961 4363.709473 195.1026611 224788.5313 195.1677399 1468.869873 198.9821167 1612.377197 203.1805115 23226.56055 205.0869141 6519.506348 209.0036316 1298.135498 210.8838043 1736.571899 210.9988403 2086.893066 212.8348999 2229.899414 217.3645325 1354.36499 228.9893951 3553.112793 231.005188 2973.150391 231.1754303 1981.196289 234.7614288 2034.588135 244.9841766 2092.311035 245.1910248 7913.032715 247.0000763 2018.485962 247.0187073 1629.12207 247.2770538 1482.696899 249.1858673 4702.195801 254.9883881 2051.222168 255.2120819 4615.885254 257.1912842 3830.614258 266.9864197 6289.942871 268.9846802 1319.392944 273.2226257 18922.76367 274.9940491 5007.554199 275.1648254 3111.055176 294.9812012 12577.5625 295.0003357 3715.986816 299.2015381 6660.510742 314.9876709 9091.545898 315.0062866 2702.540771 315.9777222 1428.609985 317.2122498 60215.17969 334.976532 3126.831543 334.9941406 5091.814941 335.0130615 2584.961914 335.2229919 85140.67188 344.361908 1315.062012 355.1921997 1521.360352 END IONS BEGIN IONS SPECTRUMID=1229 NAME=6-trans-LTB4 (LMFA03020013) SMILES=C([C@@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O)/C=C\CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=30 RTINSECONDS=13.99 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=98 50.561824798584 2479.064453125 51.426528930664 2687.3491210938 52.524459838867 2445.9008789062 53.285987854004 2318.0729980469 54.789939880371 2189.2209472656 55.804859161377 2648.5278320312 55.996021270752 2506.9084472656 56.383457183838 3022.7758789062 57.034149169922 11633.467773438 57.380500793457 2497.0053710938 57.995376586914 2551.5593261719 59.01346206665 231358.5 62.618473052979 2715.1022949219 62.895362854004 2518.3298339844 64.556922912598 2428.2141113281 64.671340942383 2373.0024414062 67.526969909668 2320.0700683594 67.54322052002 2432.0532226562 68.520935058594 2623.8083496094 69.033378601074 2893.4392089844 69.034339904785 12968.963867188 71.013610839844 105003.2890625 73.713088989258 2616.2446289062 73.917274475098 2644.8081054688 81.070831298828 2899.4853515625 81.902297973633 2950.0852050781 83.050064086914 4782.9545898438 85.065849304199 2853.4868164062 90.082359313965 2362.7602539062 91.258743286133 3053.7358398438 93.034561157227 4384.0219726562 95.050102233887 4296.7084960938 99.757949829102 2592.6589355469 107.05014038086 4369.5336914062 109.0658493042 24218.96484375 111.04508209228 7543.9814453125 113.02434539795 15367.447265625 119.0347366333 2699.6809082031 121.06581878662 4002.6137695312 121.19044494629 2659.8293457031 123.08145141602 55501.13671875 127.44147491455 2860.6896972656 127.74549102783 2897.939453125 129.05570983887 75730.0390625 129.65646362305 2635.7238769531 133.10217285156 7020.0356445312 135.08152770996 22834.30078125 141.05569458008 9981.189453125 149.13354492188 4991.2373046875 151.0763092041 3135.083984375 151.11273193359 61932.17578125 151.96276855469 2770.1520996094 153.05561828613 9603.650390625 153.12852478027 7892.1069335938 155.07138061523 7533.1635742188 161.09698486328 10657.887695312 163.14907836914 19822.064453125 163.93217468262 2830.4609375 166.13323974609 3029.0612792969 167.0714263916 6455.5771484375 173.60968017578 2749.5922851562 175.14912414551 3018.57421875 176.98802185059 4329.9858398438 177.09216308594 19528.80859375 179.07133483887 7433.3618164062 179.1075592041 2934.802734375 181.08699035644 23131.931640625 186.97932434082 2747.3186035156 190.17324829102 2900.857421875 195.10263061523 285476.4375 196.10592651367 3593.771484375 203.18037414551 28078.76953125 205.08695983887 6581.7373046875 210.99880981445 3622.8615722656 220.78941345215 3196.0471191406 228.98991394043 3333.5439453125 231.00543212891 3353.4294433594 234.76121520996 3428.0104980469 242.197265625 3359.3583984375 245.19111633301 12187.048828125 252.50016784668 3008.8754882812 255.21189880371 5097.1372070312 257.19122314453 3752.2407226562 266.98663330078 7560.7133789062 273.22247314453 30017.30859375 274.99392700195 5733.6518554688 292.96990966797 3089.7951660156 294.98165893555 16358.913085938 295.00015258789 4599.1323242188 296.94146728516 3252.7678222656 299.20175170898 6858.4604492188 302.83871459961 3742.8220214844 314.9875793457 8795.185546875 315.00698852539 3808.8930664062 317.21224975586 81757.515625 324.96664428711 2979.4497070312 334.99395751953 2968.1955566406 335.2229309082 98563.640625 END IONS BEGIN IONS SPECTRUMID=1230 NAME=7(8)-EpDPE (LMFA04000034) SMILES=C(CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21(25-20)18-15-13-16-19-22(23)24/h3-4,6-7,9-10,12-15,20-21H,2,5,8,11,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,14-12-,15-13- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30 RTINSECONDS=23.54 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=84 52.57245636 2783.575928 57.03417587 15182.28809 58.22701645 2906.212646 58.39590454 2855.034912 58.51042557 2421.407715 59.01263809 4932.001465 59.01343155 35016.58984 60.52414703 2945.447998 61.18301392 2525.789795 67.05501556 3302.596924 67.54020691 2661.399658 69.0342865 3375.983154 73.19194031 2686.418701 74.9436264 2644.639648 83.05004883 5870.979004 85.06577301 2796.664307 88.87734222 2357.955322 89.519104 2984.23877 91.24254608 2981.390137 91.67449188 2253.37207 92.14530945 2379.993164 93.23820496 2707.41333 95.0500946 4142.227539 97.06594086 6146.862793 98.12240601 2767.788574 100.2386703 2387.007568 102.292923 3846.057861 102.2960281 2646.971924 107.0866318 11232.18066 107.3096695 2392.083008 109.0658188 163696.2813 111.0814667 5207.44873 113.0607452 78147.75781 116.1773453 2721.266357 119.086647 4163.779785 121.0658417 21099.38867 121.1022186 10739.27539 124.4899521 2651.293701 132.2899475 2407.166992 132.3326721 2518.46582 133.1022949 7908.959961 134.4073334 3062.214111 135.1179504 58356.87891 137.3635254 2870.5979 139.2641449 2710.079346 141.0556488 17974.27344 147.1178741 9127.192383 149.1334686 3045.115479 151.6154785 2570.957275 155.1872559 2650.310547 157.086792 3344.52417 161.1338348 3304.733887 165.5372162 2795.845947 167.218689 2596.918701 173.1335602 6286.594238 175.148941 4986.797363 177.5122986 2922.301514 183.102478 3134.774414 183.3079224 2576.797119 189.1648712 27587.81055 201.1648712 24305.75977 202.4319916 2711.134766 205.8248138 2438.366943 215.3091431 2567.512939 227.1807404 5718.427246 234.3832703 3067.264404 245.1910553 17794.32617 262.3191833 2633.054199 262.9935303 3855.762695 281.2275391 16761.0625 283.0000916 7329.219238 288.252655 2779.197998 299.2376709 12388.58008 302.986908 6403.927734 303.0062561 5767.958496 320.9078674 3103.793701 322.9927673 7604.467773 323.0128174 2984.400879 325.2168884 3499.523926 333.5367126 2703.913574 342.980896 4929.833008 342.9999695 8886.308594 343.0185852 5785.553711 343.2278137 3761.685791 END IONS BEGIN IONS SPECTRUMID=1231 NAME=7,17-DiHDPA (LMFA04030019) SMILES=C(CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-12,16-17,20-21,23-24H,2,4,9,13-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,16-11+,17-12+/t20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=30 RTINSECONDS=14.71 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=115 51.57278824 1280.783569 53.64747238 1274.642822 55.72904968 1151.733643 56.20080566 1099.80542 56.82534409 1228.01416 57.92457199 1405.479736 59.01344681 9331.395508 61.08232117 1769.438843 63.15415192 1235.423706 65.03933716 1822.681396 65.14980316 1230.165649 69.03432465 2238.091064 70.39024353 1373.608643 76.22875214 1393.418701 81.89373016 1468.387939 86.27851105 1311.08606 91.24362946 1417.633179 91.24663544 1354.459473 93.0345459 2995.474121 95.04998016 1518.625244 97.0659256 16405.89453 99.1385498 1275.947754 102.2963409 1665.267578 107.0865784 3615.096924 108.4222183 1313.970215 111.0815353 12229.69531 112.9854965 1552.776489 113.0972672 2494.779785 117.0709839 1538.896851 118.207016 1199.59729 119.0865555 23847.70898 121.1021729 7240.75293 123.0451355 2102.072998 123.0818405 1441.887695 125.0606842 2344.16748 131.3933868 1442.484375 133.1021576 3146.962891 137.0970612 2222.325684 137.5072021 1247.392944 139.0765991 1880.24231 142.6862335 1589.263794 143.0713348 79801.53125 147.0815277 4232.922852 147.1180267 13995.64551 148.0893402 2593.553223 151.1128235 1926.699097 157.0868988 21546.50195 158.4880981 1294.695435 159.1176605 1757.57959 161.1336517 3547.659668 167.1080475 2111.793457 169.0869141 5601.417969 172.4604492 1235.280396 173.1333923 10884.5166 174.9924011 5273.112305 175.1492462 2542.841064 177.12854 1656.013916 178.3229065 1378.006592 181.5470123 1677.202881 183.1025391 9787.402344 183.1275024 1385.908203 188.1206665 1650.767578 195.1023712 2408.72168 197.1184692 1774.326172 197.9123535 1304.905151 199.1492767 78913.71875 201.164978 28376.95313 202.9875946 10591.12207 203.0232391 5484.298828 204.3002167 1432.751953 205.2991791 1491.165039 206.3892822 1340.929199 209.118454 3092.63623 217.0030212 15027.86426 218.0063019 1618.388062 219.0082855 1446.668457 219.175293 2449.774658 221.1181793 1566.728638 227.1807251 5361.945801 229.1598816 3243.6875 233.0031128 1680.047363 245.1547546 15516.41992 247.1337738 1875.162964 247.170517 5014.075684 252.9899139 1603.060913 253.9467468 1417.652466 254.9863586 5223.733398 256.9844666 1495.400024 258.7445068 1260.160767 260.9980774 1743.795288 263.1652832 37340.38672 266.9865723 1536.389648 269.8132935 1494.389404 272.995636 2381.823242 273.150116 2699.151611 274.1575623 7356.069824 280.9844971 6448.224121 281.0035706 2136.967773 281.2275391 26159.16016 292.9845886 1667.392212 294.9812622 1977.941162 299.2381592 6648.404297 300.9906921 13530.54199 320.9783936 3698.201172 320.9967346 8909.817383 321.0166626 2495.090332 325.2173157 10155.21875 340.9846191 5397.001465 341.0030518 6743.467773 343.2282715 14650.13574 357.6921692 1275.635986 360.9911194 2462.714111 361.0094604 8581.668945 361.2382507 8047.249512 363.6001587 1445.242188 END IONS BEGIN IONS SPECTRUMID=1232 NAME=7,8-DiHDPE (LMFA04000039) SMILES=C(CC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(23)21(24)18-15-13-16-19-22(25)26/h3-4,6-7,9-10,12-15,20-21,23-24H,2,5,8,11,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,14-12-,15-13- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=30 RTINSECONDS=18.67 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=77 55.42623138 2292.371826 57.03408813 4793.223145 58.00559998 27309.25977 59.01343536 24123.32813 60.99277115 4332.267578 63.35387039 2271.121582 66.58674622 2801.445068 69.03429413 2702.449463 71.01355743 5497.634277 72.81266022 2310.709229 72.99287415 18880.6582 73.02925873 115799.4766 73.90390778 3145.449707 75.60606384 2732.081787 76.96051788 2289.500488 78.87889862 2337.655762 80.69243622 2325.862549 81.88833618 3256.724365 87.04507446 3162.850586 91.24007416 2382.702637 95.05012512 4561.575684 97.06580353 46397.73828 99.04507446 4164.261719 99.08150482 3628.056152 102.2884293 2431.686035 107.0865936 7465.299316 107.6341171 2400.65625 109.0657883 130731.6328 111.0451126 5119.671387 111.0816193 6746.51709 113.0607452 240003.6875 121.0655289 2986.779297 121.1022034 7402.024414 125.0605545 11947.98242 127.076416 95181.64063 129.8561096 2354.277344 131.3847198 2491.842041 133.1020966 3545.570068 135.1178131 33853.89453 140.9580231 2245.317871 141.0555573 19483.11523 143.0713501 9516.168945 147.1178589 4786.586426 150.2177124 2623.777832 150.8249359 2628.731689 151.4690094 2558.193359 153.0556335 21079.04688 157.7181396 2379.942139 161.1336365 7671.868652 167.831192 2527.657471 171.0662079 50451.03906 189.1648407 58364.42578 193.8263397 2281.176758 198.0926819 2287.6875 201.1649475 3440.117188 202.9869537 2993.979492 205.2868652 2306.041992 217.0030823 14039.92871 219.1752319 3126.248779 224.2192993 2302.031006 227.5682526 2367.384766 245.1909637 6155.490723 272.9963074 2954.991211 280.9842224 3675.365967 281.0033264 3789.551758 281.2271729 13062.38965 299.2383118 5436.47168 300.990509 7743.484863 301.0102844 4429.640137 310.9270325 2414.212158 320.9967346 9388.979492 335.3297119 2504.163574 340.9832153 6715.989258 341.0035095 6798.819336 343.2278137 5305.831543 361.0094604 6664.426758 361.2386169 31833.38672 END IONS BEGIN IONS SPECTRUMID=1233 NAME=(+/-)-7-HDoHE (LMFA04000025) SMILES=C(CC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30 RTINSECONDS=21.97 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=67 50.5984993 3049.227539 51.67176819 3086.050781 51.67287064 2928.282715 52.73307037 3460.663086 53.15000153 3119.418213 55.20506668 3619.262939 56.39471817 3826.640381 57.0340538 18172.76172 57.26881409 3156.528076 58.81774902 2957.513428 59.01255798 7016.401367 59.01336288 66646.64844 59.20963287 2980.657471 59.35029221 3242.328369 67.05491638 3555.134521 69.03427887 4765.375 81.88087463 4794.504883 83.04995728 6490.134766 85.56282806 3562.31958 93.07073975 7832.237305 97.06577301 19301.58398 102.2801285 4105.151855 102.2817841 3902.105469 107.0864487 10117.74316 113.0605774 138446.25 117.0821152 3471.319092 119.0863647 4927.845215 121.0657501 9890.241211 121.1020355 33525.87109 132.7376862 3544.000488 133.1020813 14254.49121 135.1176758 17502.74219 141.0554047 127043.2344 146.5849762 3651.352295 147.11763 40478.29297 149.1333008 5376.379883 159.1176147 3900.109619 160.0888367 3500.006836 160.0935211 3297.804688 161.133255 6279.711914 173.133255 10336.07324 174.4362335 3190.002197 174.9037628 4007.743408 175.1490631 10905.04395 183.102478 3733.796875 189.1646271 8196.816406 200.199173 3077.181396 201.1645813 116131.9453 219.9470673 3282.432861 227.1802368 26922.39453 245.1908569 9707.360352 253.1957855 6193.333496 281.2270508 66924.14063 282.9813538 6050.202637 283 11544.44531 299.2375488 10637.35156 302.9859009 5591.814453 303.0054626 7032.898926 322.9754028 6043.554199 322.9930115 8822.245117 323.0110168 3748.575928 325.2171631 4534.087891 336.5981445 3525.204346 342.980072 8200.592773 343 4800.808105 343.2270508 16500.32813 357.454071 3566.557373 END IONS BEGIN IONS SPECTRUMID=1234 NAME=8(9)-EpETE (LMFA03000001) SMILES=C(CCC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b4-3-,7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=30 RTINSECONDS=21.98 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=58 56.38947678 3331.748535 57.03419495 5841.255371 59.01346588 55496.45703 59.54158401 2870.068115 69.03430176 79433.0625 71.33042145 3215.678711 73.91889191 5123.393555 81.90448761 4422.229492 83.05020142 3257.412109 88.99342346 3329.412354 91.25754547 4289.483398 91.97934723 3140.387207 93.61164093 3066.206055 95.050354 3003.842773 97.84934998 3166.601807 102.3092117 4200.94043 104.2297516 2768.960938 109.0659027 10322.90332 111.0452118 4672.677734 111.0815048 5147.728516 115.4971466 3786.262451 121.0658646 22205.31055 121.1023026 10475.99805 123.0814819 29237.77148 124.5170212 3262.023193 125.0971451 2765.140137 127.0764694 53185.67188 131.2352295 2856.368408 133.1021271 4628.187012 135.1179352 14891.15332 139.0765533 7616.30957 149.1334686 36513.20313 150.0083923 3102.381104 155.0713806 39570.17578 161.1336365 34391.70703 163.149353 5302.32666 167.071228 13775.56934 175.2964172 3508.284668 176.1780548 3256.131104 177.1283417 4098.608887 177.2065125 3216.524414 181.5036469 3128.046875 190.1364899 5645.811523 190.5059967 3345.029541 201.1650696 10167.65039 216.9287567 4341.468262 219.1753235 4547.75293 222.8392487 3591.48877 234.9760284 6262.710449 238.4636078 3039.706299 255.2120361 33662.64844 256.9846497 13525.31445 273.2223206 14578.36816 276.990509 7709.963379 296.9976196 9470.027344 299.2015381 10496.90039 316.9847412 12032.38672 317.2115479 25530.25195 END IONS BEGIN IONS SPECTRUMID=1235 NAME=(+/-)8,9-EpETrE (LMFA03080003) SMILES=C(C1OC1C/C=C\CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=30 RTINSECONDS=23.62 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=63 50.232650756836 4898.7924804688 52.190288543701 4723.3461914062 52.721332550049 5085.6850585938 57.034111022949 15792.85546875 58.92818069458 5031.0297851562 59.013465881348 88475.5703125 61.076389312744 4956.0439453125 62.77494430542 5039.900390625 69.033309936523 11919.74609375 69.034332275391 218541.6875 73.903434753418 4930.1005859375 75.171722412109 5127.9560546875 82.868804931641 4969.9633789062 83.050071716309 5494.525390625 84.206390380859 4811.3720703125 90.347373962402 4650.166015625 91.238700866699 5134.6337890625 102.2880935669 5220.9013671875 109.06566619873 16753.212890625 111.04499816894 5043.0625 111.08144378662 19594.2421875 116.2038269043 4644.2036132812 121.10238647461 6075.6787109375 123.08153533935 86506.6953125 127.07642364502 128133.1875 127.11271667481 17498.712890625 131.38273620606 5550.318359375 137.06050109863 5445.3452148438 139.0763092041 25331.626953125 140.1368560791 5107.5029296875 144.12034606934 5392.0874023438 155.07131958008 125254.5 156.78224182129 5857.8940429688 163.14921569824 83156.984375 167.07141113281 44015.71875 169.08685302734 8894.48046875 171.10260009766 5106.1450195312 179.14414978027 52528.25 191.14431762695 9121.8916015625 203.1805267334 44711.96875 205.99858093262 5128.4580078125 207.17544555664 7469.5678710938 219.07200622559 5374.3388671875 221.19107055664 14371.177734375 224.83647155762 5275.8837890625 229.19618225098 20121.58203125 238.99334716797 5647.0200195312 253.86898803711 4900.1860351562 257.22763061523 106305.703125 258.29727172852 5294.6967773438 258.99960327148 5942.8745117188 275.20175170898 5324.5649414062 275.23791503906 34324.33203125 278.98620605469 33824.69140625 283.20639038086 5085.2568359375 291.23376464844 5658.916015625 298.99298095703 13909.1328125 301.21743774414 55901.5625 318.98229980469 12049.08984375 318.99890136719 8154.7939453125 319.01690673828 6245.3764648438 319.22772216797 106968.625 323.93020629883 6192.1528320312 END IONS BEGIN IONS SPECTRUMID=1236 NAME=8S,15S-DiHETE (LMFA03060050) SMILES=C(/C=C/[C@@H](O)C/C=C\CCCC(=O)O)=C/C=C/[C@@H](O)CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=30 RTINSECONDS=13.57 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=60 57.033996582031 18563.623046875 59.013362884521 10523.419921875 65.039108276367 3265.6293945312 69.03434753418 6784.1884765625 77.897605895996 2878.1904296875 80.052139282227 2755.0693359375 83.122291564941 2968.1105957031 90.099365234375 3184.9309082031 91.490264892578 2804.607421875 93.034896850586 6077.8076171875 95.05029296875 3579.4130859375 109.06567382812 18318.23046875 111.04467773438 15734.99609375 111.08149719238 15051.427734375 113.09714508057 52064.53515625 123.0450668335 54039.13671875 123.08193206787 12033.361328125 125.09691619873 7002.66015625 127.07630157471 94370.96875 127.08629608154 5316.6645507812 139.11262512207 16236.887695312 147.08184814453 2837.6767578125 155.07136535644 42428.95703125 161.13484191894 4185.9174804688 161.94151306152 3248.9787597656 163.11291503906 11395.041015625 163.14921569824 16000.424804688 165.12898254394 3649.7055664062 169.08653259277 6765.2192382812 171.10255432129 9102.904296875 173.1340637207 6797.5170898438 176.98794555664 5605.3115234375 179.14331054688 19420.3984375 189.1296081543 3391.5637207031 190.13645935059 27742.822265625 191.14360046387 29999.892578125 192.95935058594 4664.361328125 193.12380981445 12444.68359375 197.11869812012 3806.9792480469 205.15975952148 6560.5776367188 217.123046875 9605.27734375 219.13906860352 4255.4653320312 221.11813354492 19516.13671875 228.99017333984 4756.888671875 235.13371276856 35760.96484375 255.21203613281 3479.5173339844 266.98724365234 8770.162109375 273.22247314453 31883.068359375 286.99572753906 3157.5524902344 291.19680786133 6562.5288085938 291.23150634766 4012.1938476562 294.97760009766 20061.283203125 299.20397949219 3899.1987304688 305.83337402344 3249.7592773438 310.13885498047 2992.591796875 314.99008178711 12222.875 317.21231079102 50386.98828125 334.99404907227 3598.2097167969 335.22311401367 40422.51171875 351.23791503906 3177.1884765625 END IONS BEGIN IONS SPECTRUMID=1239 NAME=8-epi-8-F3t-IsoP (LMFA03110359) SMILES=C(CCC/C=C\C[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=30 RTINSECONDS=6.98 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=87 54.32601929 2201.054932 57.03415298 2701.712646 58.18737411 2461.150391 58.46211624 2404.787842 59.01348114 5236.943848 59.76599884 2297.918701 63.17451477 2127.389893 67.03353119 2550.718994 71.01356506 5767.780762 72.9865799 2302.891602 73.21357727 2274.879639 75.69842529 2459.445068 78.1064682 2492.297119 81.88581085 2417.236816 83.0500946 2326.232178 85.82281494 3136.514404 91.2370224 2758.017334 99.38707733 2259.23877 106.5225143 2263.148682 109.0658264 13774.99902 110.037323 65597.38281 110.1496048 2179.702393 111.0450363 2881.5896 111.081543 33400.65234 115.4727325 2123.531006 121.9483566 2671.276855 122.5389938 2447.943115 123.0815353 7878.162109 127.0764618 267355.2188 133.1021881 10979.35742 136.0530243 13251.53516 137.0607452 2580.761963 137.0971985 4715.191406 137.5240479 2401.713135 144.2916565 2552.114502 149.0970306 3702.081055 151.112793 14692.75 155.0714111 155935.4688 156.074585 3923.419678 159.1179199 56223.26953 161.0972443 19210.81836 161.1335297 4129.192383 163.1127472 5220.932129 169.0872192 3029.400879 171.1027527 3037.129639 177.0921631 3089.281006 177.1285095 34405.25 179.1077271 34127.26953 185.1340332 2842.939453 187.0095367 2929.973877 187.112915 4632.82666 191.1442566 9506.535156 192.9585114 14701.37402 195.1027527 7554.943848 195.9242554 2900.831055 197.2714996 2515.083496 199.1489868 3316.952637 202.1364288 3025.823486 205.1234436 8681.095703 209.5668945 2364.759033 209.6441193 2550.527588 214.7910919 2327.179199 215.1806335 8043.521484 217.1598816 5430.184082 217.1961823 3062.451172 227.180542 7943.568359 238.1208038 3194.040527 244.1589813 2530.679443 245.1912079 17105.82422 253.1963806 30789.69336 261.1861267 30063.64648 271.1707764 10280.98633 271.2070313 18237.43945 275.7659607 2674.376953 287.2021179 7006.273926 289.1810608 53229.45703 297.1861267 35448.0625 305.2128601 2944.404297 307.1916809 87723.07031 315.1965942 49846.125 333.2073669 84360.09375 337.3751526 3043.718018 349.2032776 2650.107178 351.217865 270968.2813 352.2210693 3119.554443 352.8024597 2663.584473 362.4702759 2613.984619 END IONS BEGIN IONS SPECTRUMID=1240 NAME=8-F3t-IsoP (LMFA03110355) SMILES=C(CCC/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CC)(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=30 RTINSECONDS=6.62 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=93 54.02418137 2317.51123 54.97358322 2435.099365 57.03414154 3639.269775 58.24533463 2261.7229 58.30832672 2436.485352 59.01347351 7135.916504 59.6235733 2313.592285 62.4307251 2287.528809 63.7430687 2380.356445 70.38116455 2360.545654 71.01361847 4079.816406 72.78099823 2242.043701 73.60653687 2993.359863 73.90187836 2875.613037 76.19786072 2424.686768 78.60206604 2348.116455 83.05007935 3745.360107 84.14585114 2729.818604 84.96536255 2470.241211 86.29419708 2511.028564 90.42887115 2412.044678 90.82849884 2621.019531 91.23690796 3845.817139 95.99845886 2483.49585 99.97776794 2763.734131 102.2852631 2631.047852 104.1296921 2519.068115 109.0658264 14150.38867 110.0373154 68043.15625 110.5731964 2438.670654 111.045105 3599.607666 111.0814972 37162.60938 119.3673782 2313.271484 123.0814743 11570.2959 127.0764618 230579.7656 128.079834 3168.258789 128.7789459 2558.330322 129.1227264 2888.248047 133.1022644 9436.566406 135.1180267 3547.01709 136.0528564 7971.907227 137.0607758 4161.26416 145.7398529 2677.320068 149.0973969 3012.998535 151.1127319 17784.27344 155.0713654 171868.4844 159.1179352 62131.03125 161.0971832 23340.99219 163.1132355 3780.966797 169.4031372 2703.099365 171.1026611 9219.994141 177.1284332 36884.09375 178.9158936 2383.686279 179.1078339 36164.4375 180.1157379 7039.204102 187.112793 3527.159424 190.9526978 2285.262695 191.144104 6738.895996 192.9585114 16066.45117 193.0870209 3773.781982 195.1025696 8719.476563 199.149353 3296.395996 204.499527 2563.833252 205.1234741 11641.88184 206.131073 2626.003906 215.1802979 4820.723633 217.1593628 6118.194336 217.1965332 6138.903809 220.9051208 2577.531006 227.1806335 7831.21875 238.1208191 4529.216797 240.2895813 2944.57373 245.1911774 16462.18945 253.196167 34614.44922 261.1862183 34285.55078 262.5219727 2488.93457 271.1705322 10464.75488 271.2069397 21675.58789 279.1969604 5146.63916 284.8547974 2669.408203 287.2018738 5539.021484 289.1810608 52777.54688 295.9095459 2652.923096 297.1861572 43465.00391 302.8436279 2330.930176 307.1916199 88867.86719 308.1947021 3756.377441 315.1965942 47094.70703 328.8597107 2441.850342 333.2073059 82157.85156 334.2104797 2868.255371 351.2178955 240330.3125 352.2215576 4864.159668 END IONS BEGIN IONS SPECTRUMID=1241 NAME=(+/-)-8-HDoHE (LMFA04000026) SMILES=C(CC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21(23)19-16-13-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,19,21,23H,2,5,8,11,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,14-13-,15-12-,19-16+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=30 RTINSECONDS=22.15 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=56 52.30597305 1581.486694 54.03624344 1699.542969 60.81741333 1423.728638 61.96565247 1601.057129 64.76886749 1331.112061 66.10330963 1407.641602 67.05502319 1469.318726 68.16725922 1472.535156 69.0341568 2166.86377 71.24888611 1604.745117 82.31773376 1416.362793 82.872612 1453.206543 83.05004883 2029.689453 84.06806946 1537.303345 90.98040009 1548.631836 102.2846222 1483.318359 105.1168518 1483.47937 107.0500336 2518.895996 107.0865021 5122.003418 109.0658264 118678.7422 111.0814819 1612.053467 113.7163925 1456.891846 116.8973618 1841.283081 121.10215 4268.174316 128.9213409 1451.399902 135.1178894 50226.69141 147.1177521 2157.279053 153.7789764 1748.684082 153.892868 1619.757568 161.1334991 1956.774658 186.9537354 1856.776367 189.1647797 36908.39844 198.8403625 1732.753784 206.7926331 1497.461792 208.6060638 1724.905029 217.8638 1433.136841 243.1753845 3161.335449 254.9867554 1963.612915 256.9847412 2719.202637 260.8838196 1746.522583 262.9934998 4527.926758 263.0135498 2178.195068 263.5694885 1726.09729 265.4530029 1737.977173 281.2278137 2489.311035 282.9808044 3565.42041 282.9996948 6028.40918 294.9804993 2052.443848 302.9867554 8798.424805 303.006134 5341.882324 322.9758301 4057.436035 322.9927673 11772.73535 323.0122986 3654.788086 342.9809875 7914.195801 343.000824 5124.701172 343.0188293 5559.591797 END IONS BEGIN IONS SPECTRUMID=1242 NAME=(+/-)-8-HEPE (LMFA03070028) SMILES=C(CCC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=30 RTINSECONDS=19.23 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=72 51.3190155 2730.246826 51.41168976 2531.390137 51.67277908 2284.595459 53.75397491 2201.783691 55.28035355 2499.44873 57.29310608 2239.896973 59.01334 53951.37109 59.78742218 2275.317627 59.86304855 2617.262207 60.26941681 2397.283936 61.8878479 2079.144287 69.03431702 4050.515137 80.02027893 2563.591553 81.88378906 2896.8479 83.04998779 3206.556885 88.81018066 2317.19043 90.79090881 2173.5625 97.06582642 7815.709473 97.29985809 2159.322754 102.2827225 2777.910645 107.0865173 13122.87012 111.0812836 27372.87109 114.3880997 3247.038086 115.4678192 2918.033936 119.0863876 4756.094238 121.0656204 11385.82715 121.1019821 30139.10938 123.0812454 2591.179932 126.0685806 2504.532959 131.3764648 3102.865967 133.1019897 3558.340088 135.1177673 5594.013184 143.0868835 2670.989502 147.027771 3020.764893 147.1176605 15017.7998 149.1332397 12721.62695 156.1951294 2928.979004 161.1331177 5579.52832 163.0762329 3475.550293 163.1489258 3373.5271 165.0881042 2602.75708 173.1333618 3044.381592 175.148819 60057.19922 176.0448151 2700.519287 181.1231232 3287.147217 184.1851349 3287.227051 185.132843 2964.118164 191.1077118 2634.894043 193.7017517 2817.868652 201.1282959 4033.234131 201.1645355 19172.42773 203.1436462 12806.78418 204.2835236 2523.829834 216.9288635 3576.756836 219.1385956 66570.48438 220.1466827 3881.978271 221.1543884 18387.46875 230.3970032 2452.048828 247.1335297 22817.06445 248.1413269 12184.9082 248.995224 3054.411621 255.2113953 69173.42969 256.9837341 11508.60645 268.9841614 2811.089111 273.2221375 7222.624512 276.9902954 12026.47949 287.1470642 3149.456299 296.9965515 8036.46875 299.2010193 37422.38672 316.9832764 10708.7998 317.002533 3392.906494 317.2116089 47931.72266 END IONS BEGIN IONS SPECTRUMID=1243 NAME=8-HETE (LMFA03060086) SMILES=C(=C/CCCC(=O)O)/CC(O)/C=C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=30 RTINSECONDS=21.76 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=29 50.130355834961 3747.6223144531 54.214115142822 3660.6125488281 57.033996582031 6656.0288085938 59.013416290283 27673.302734375 65.762336730957 3465.5522460938 69.0341796875 4078.5634765625 71.381355285645 3703.435546875 82.956573486328 3652.2468261719 109.06584167481 10992.036132812 111.04514312744 6589.2700195312 111.0814743042 41902.91015625 117.07157897949 4037.4304199219 127.07630157471 76980.8984375 137.06062316894 8082.5288085938 155.07125854492 237912.390625 157.24475097656 4957.4990234375 163.14907836914 233815.5 203.18087768555 18532.560546875 214.99380493164 5246.5654296875 216.12724304199 5233.126953125 229.19763183594 4430.2744140625 257.22787475586 74585.65625 275.23867797852 16462.400390625 278.98419189453 18980.130859375 291.2350769043 6240.08984375 298.99179077148 13791.794921875 301.21743774414 57652.9140625 318.98138427734 7545.7875976562 319.22720336914 53077.8828125 END IONS BEGIN IONS SPECTRUMID=1244 NAME=8-HETrE (LMFA03050030) SMILES=C(/C=C/C(O)CCCCCCC(O)=O)=C/C/C=C\CCCCC FORMULA=C20H34O3 INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+ ADDUCT=[M-H]- PEPMASS=321.2435 COLLISION_ENERGY=30 RTINSECONDS=22.42 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=59 54.07217407 2734.331787 54.9250679 3041.770508 55.51556778 2894.596436 58.15559387 3026.369385 59.01346207 20437.9375 61.07616043 3135.754395 64.72795105 2788.252441 64.85218048 2922.681885 66.61328125 2939.822754 68.42955017 3231.148682 71.0135498 2955.177246 78.11486053 3066.652832 84.56425476 2856.920166 100.7132874 3210.381836 100.8344345 3212.685303 102.2849655 2962.66333 107.2113419 3007.01709 111.0814285 9021.806641 113.0972977 3981.498047 115.4721985 3898.67334 127.1127548 7037.682617 127.5941772 3287.423584 134.8032379 3342.031006 141.0164795 3959.283447 146.6203461 3154.728027 157.0869446 584578.75 163.149231 427806.5313 171.1027679 35115.08203 183.1026764 10578.07813 189.3085632 3580.543457 191.1439972 4843.564941 195.138855 5462.185059 205.1960754 14808.54688 216.9893799 4684.458984 222.934082 6704.938477 232.9847107 4328.194824 236.9957275 3662.782471 240.9897156 10249.72754 243.508194 3235.116211 254.9865723 6285.144043 259.2431641 56859.76172 260.9967346 11707.74805 273.4770508 3148.681885 277.2533569 7521.695801 280.9847107 6684.148438 281.0031738 9720.569336 282.4274597 3959.900391 285.2225037 9732.245117 290.7598572 3441.869141 300.9908752 11881.74512 301.0106201 3993.612305 303.2330322 721028.5625 304.2367554 10045.38672 320.9777222 8738.880859 320.9970703 6077.251953 321.0158386 5085.497559 321.2105408 5501.399902 321.2435608 295850.0313 321.4775696 3527.314209 END IONS BEGIN IONS SPECTRUMID=1245 NAME=8-iso-PGE1 (LMFA03110002) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=30 RTINSECONDS=9.37 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=75 53.107814788818 2132.1889648438 53.208026885986 2367.3676757812 56.223724365234 2130.6506347656 59.013332366943 7235.4350585938 67.044975280762 2688.5632324219 67.505249023438 2102.9841308594 71.488594055176 2286.8291015625 72.87183380127 3122.3149414062 74.482147216797 2404.2944335938 81.903198242188 2738.029296875 91.256378173828 3414.5861816406 92.567329406738 2293.0192871094 96.336647033691 2433.0056152344 99.119895935059 2112.9333496094 102.30867767334 2224.7282714844 103.84288024902 2359.26953125 104.29370880127 2190.6489257812 105.08018493652 2338.1457519531 106.33079528809 2306.0837402344 106.81545257568 2307.7749023438 107.19662475586 1948.8439941406 109.06568145752 8103.0166015625 110.66874694824 2071.6496582031 110.81958007812 2625.5603027344 113.02321624756 2159.0402832031 113.09702301025 39077.17578125 113.36780548096 2086.064453125 116.91437530518 2298.7915039062 117.60176086426 2031.8635253906 119.6821975708 2364.3698730469 120.65202331543 2254.5385742188 122.08862304688 2509.5419921875 123.08145904541 5508.1040039062 125.06075286865 4407.2836914062 137.09700012207 19517.912109375 145.44380187988 2712.0190429688 151.48764038086 2350.3669433594 151.84822082519 2140.4868164062 157.74728393555 2477.0031738281 161.09692382812 2990.7956542969 176.98797607422 4657.4985351562 177.12823486328 7892.76953125 178.03883361816 2216.9948730469 185.11801147461 6474.841796875 188.67199707031 2138.8586425781 188.95935058594 2443.4853515625 189.88664245606 2154.1997070312 190.13612365723 2909.9191894531 191.14398193359 35991.25390625 193.15959167481 3654.2775878906 194.92788696289 4942.7822265625 206.85011291504 2443.5905761719 209.11819458008 34018.515625 217.12326049805 6371.9858398438 219.17535400391 25210.33984375 221.1181640625 52132.58984375 223.1337890625 28350.697265625 235.13375854492 193643.328125 245.19102478027 3339.4096679688 254.45477294922 2589.7009277344 255.21174621582 5280.3647460938 268.9052734375 3363.4350585938 273.22232055664 203742.34375 275.20184326172 4225.4033203125 286.98263549805 2493.9899902344 289.21701049805 2855.9794921875 299.20141601562 8554.8408203125 302.83505249023 5797.6879882812 310.90698242188 4147.240234375 310.916015625 20781.013671875 311.23400878906 2877.3918457031 317.2119140625 444641.28125 318.21527099609 4409.02734375 335.22244262695 41848.34375 353.2001953125 7205.5141601562 END IONS BEGIN IONS SPECTRUMID=1246 NAME=8-iso-PGE2 (LMFA03110003) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=30 RTINSECONDS=9.21 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=73 50.886287689209 3002.5747070312 51.538269042969 2841.2944335938 56.594917297363 2692.1176757812 57.99003982544 2913.8198242188 59.013370513916 10965.342773438 59.410659790039 2720.9880371094 59.42276763916 3295.4916992188 60.671813964844 2801.041015625 63.659832000732 3002.9809570312 65.004447937012 3658.0698242188 67.055030822754 4924.7290039062 71.174407958984 2902.625 71.625610351562 3079.12890625 73.299819946289 2721.6242675781 73.910743713379 3119.0014648438 76.175453186035 3767.7136230469 80.32886505127 2980.6125488281 81.894737243652 2999.498046875 85.887596130371 3013.7214355469 90.830612182617 2818.7121582031 95.050140380859 8060.9458007812 96.538200378418 3075.115234375 102.29873657227 3828.4926757812 107.05004882812 6443.9038085938 109.06572723389 29267.119140625 112.06956481934 3225.5341796875 113.09714508057 26350.513671875 114.61923217773 3323.5861816406 115.48439025879 3230.1840820312 121.06572723389 3326.986328125 131.39614868164 2975.2124023438 133.55630493164 2650.5178222656 135.08134460449 9785.16015625 137.57292175293 3248.6137695312 142.66990661621 3032.177734375 159.08128356934 4756.6552734375 163.11268615723 13530.778320312 171.11784362793 3102.919921875 173.09690856934 6695.1245117188 174.10473632812 9013.81640625 174.93466186523 3400.0551757812 175.11264038086 42286.1328125 183.10250854492 4059.3664550781 187.11265563965 7496.5849609375 189.10850524902 3291.2985839844 189.12829589844 164846.046875 191.14404296875 11661.517578125 192.95834350586 7960.1186523438 203.14389038086 8386.5126953125 204.11531066894 7724.4536132812 206.13096618652 9827.2138671875 206.544921875 3771.599609375 207.10243225098 15141.247070312 217.12306213379 5014.9399414062 217.15951538086 24291.19921875 221.11808776856 12515.76171875 229.15953063965 3568.3178710938 231.10371398926 3153.6049804688 233.11808776856 12213.487304688 235.13372802734 41327.46875 253.19644165039 5014.8227539062 269.19061279297 5723.5810546875 271.20663452148 423139.9375 271.24884033203 3171.4506835938 272.20983886719 7923.3793945312 273.18618774414 3638.4709472656 288.30389404297 3409.4284667969 297.18597412109 5334.3603515625 302.83383178711 8130.5634765625 315.19619750977 70383.4375 333.20700073242 55748.4609375 348.318359375 3108.4890136719 374.92315673828 2800.3703613281 END IONS BEGIN IONS SPECTRUMID=1247 NAME=9,10-EpODE (LMFA02000015) SMILES=C(CCCCCCC[C@@H]1O/C/1=C\C=C/CCCCC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,13,17H,2-6,8-9,11-12,14-15H2,1H3,(H,19,20)/b10-7-,16-13-/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=30 RTINSECONDS=20.98 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=84 57.03417587 1024.296509 59.0134697 10904.91602 61.44256592 843.4873047 69.41372681 949.8674927 72.71900177 851.1762695 79.71297455 825.7385254 79.90319824 831.9096069 81.84088898 788.4991455 84.07540131 914.2703247 88.99051666 981.1533203 89.06681061 976.010437 92.99581146 1012.797974 94.7565155 965.6934204 96.96008301 11892.44727 99.92562866 1121.209961 102.309639 1356.624756 106.041008 3368.827148 107.0606766 817.1714478 110.9202576 809.8585815 112.9855728 2506.17627 114.9360504 1509.065308 115.4988556 1145.055786 121.1021957 52729.08594 121.3280029 910.2037354 123.901886 6408.307617 125.0970306 3115.482666 128.9967651 1079.791382 140.929718 882.9299927 141.1203156 791.21875 141.1283722 1453.930298 145.243042 928.2961426 149.0968475 1595.407104 149.2551575 911.892395 155.1076813 3333.231445 169.7539673 810.2796021 171.1025848 111439.0391 177.1647491 3591.019531 178.9927673 1166.036011 183.1025696 8861.59668 185.1182251 16678.77148 188.0998077 1053.036621 191.107666 1424.375977 192.1154175 3994.880371 193.1596527 12472.74121 194.9736176 37931.63281 196.2372437 817.0948486 197.118103 5119.75293 198.8623352 1372.790771 200.1950684 915.7976685 203.1804962 1169.892578 203.8688049 4234.11084 203.9392242 4274.20752 210.9006653 1432.840088 210.9099731 2583.105957 215.2248688 933.0489502 221.1546936 2520.265137 231.2118225 11659.67383 233.0032349 2088.01001 234.9190521 903.8289795 235.1704559 1523.779785 236.1053772 3396.141846 242.9865875 1015.258728 244.9842224 3199.188721 249.1858673 12653.90332 249.222168 1581.273926 249.6315918 964.8275146 252.9891968 6807.688965 253.0094147 1822.865601 257.1911621 2012.416992 268.84375 950.7950439 272.9791565 4482.022949 272.9955444 6790.718262 273.0154114 1980.823853 273.1860046 1496.091797 275.2015686 125179.8828 276.2049255 1908.464355 292.9835205 9968.792969 293.0027466 4500.007813 293.0220947 3085.155273 293.1793213 82226.53906 293.2122192 69442.32031 294.1820374 1167.760376 302.8383484 1635.415161 307.9146729 1041.845093 END IONS BEGIN IONS SPECTRUMID=1248 NAME=9(10)-EpOME (LMFA02000037) SMILES=C(CCCCCCCC1OC1C/C=C\CCCCC)(=O)O FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7- ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=30 RTINSECONDS=23.03 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=78 52.20270538 3116.050293 53.97739792 2649.489258 54.07532501 2550.736328 55.29942703 2528.322754 57.03414917 4778.005371 59.01263428 2703.660645 59.01340485 14338.05566 60.21513367 2556.216797 62.15901566 2450.285645 63.01119232 2529.429932 70.33049011 2689.542236 80.24108124 3115.222168 82.34764862 2734.405518 87.77048492 2391.06543 88.15994263 2977.706543 89.73973083 2479.121094 90.47307587 2434.462646 91.63955688 2693.547363 99.08149719 5446.271484 102.2988205 2932.806885 102.3026657 4851.071289 106.1899338 2600.177246 111.7445297 2643.843262 114.3107224 2564.470947 115.4887238 2893.857422 119.6647949 2502.190674 125.0970917 11749.18262 125.5921478 2836.679688 127.1128922 4855.111816 139.7653351 2696.336914 141.1258545 3037.326416 141.1282806 13558.17285 145.9239807 3272.239258 147.8344421 3141.532715 150.842041 2994.834961 151.112793 4411.834961 153.0921021 2667.479248 155.1078949 5356.780762 161.5683136 3128.919189 171.1026306 512352.6875 172.1057892 5250.5 174.9427338 2599.72998 175.473175 2629.51709 181.6854095 2597.059326 183.1024933 36208.87891 185.118103 6202.172852 189.4416656 2662.66748 210.9983673 2693.278564 213.0558014 4924.196777 213.1858368 5983.45459 226.9937134 3517.393555 228.9893188 3511.682617 233.2274475 8686.589844 234.2743988 2803.334961 234.9822388 5647.541016 234.9992065 3852.554443 247.0000763 2952.622559 251.2379608 5678.151855 254.9867706 12872.4375 255.0050354 7212.365723 259.2064819 6485.712402 264.0049744 2768.388428 266.9864197 3300.291016 267.2331238 4681.196289 274.9945374 8719.999023 275.012207 4631.549316 275.2012939 4421.552734 277.2172546 836650.5625 278.2206726 16643.2832 293.211792 3479.041016 294.9811096 5958.003906 295.0003967 5747.923828 295.0186157 3281.915771 295.0383301 2688.363281 295.1392212 2928.710449 295.2278442 433451.5938 296.2310791 8538.027344 302.8317871 5231.726074 END IONS BEGIN IONS SPECTRUMID=1249 NAME=9,10-epoxystearic acid (LMFA02000326) SMILES=C(CCCCCCCC1OC1CCCCCCCC)(=O)O FORMULA=C18H34O3 INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20) ADDUCT=[M-H]- PEPMASS=297.2435 COLLISION_ENERGY=30 RTINSECONDS=24.33 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=58 50.64367294 7069.85791 51.94460678 6128.481934 53.32278824 6063.280762 53.43542099 5868.16748 63.71800613 5604.999023 67.02696991 6615.706055 69.84370422 7291.22998 70.15419769 6089.372559 72.47939301 5523.151367 81.88040924 6405.17627 86.95272827 5858.153809 91.23069 6222.685059 92.58709717 5267.25 97.9884491 5925.997559 102.2793198 5704.439453 102.2810135 5992.331543 106.0202255 5723.527832 111.9328995 5982.736816 112.9855957 6273.798828 115.4630051 5731.225586 115.4652481 6131.702148 116.3248901 5647.061523 118.6952133 5434.57666 120.0424347 5940.98584 120.3622208 6343.068848 124.9735565 7776.941895 125.0972595 10516.97949 127.1128159 16579.86328 128.0405884 5564.76709 141.128479 14753.96094 146.8131256 6224.928711 147.2666779 6218.173828 150.8104858 5906.762695 151.1972351 7635.931152 153.055542 7189.813965 153.1283569 9865.485352 155.1077118 148446.6719 158.3993835 5934.23584 159.6805115 6198.202637 165.7411804 6469.384766 171.1026459 190472.5 190.3314667 5918.350098 201.7977753 6648.947266 212.9682922 5728.283691 248.99617 8607.422852 251.2383118 9741.785156 253.2535553 16262.0957 256.9846497 17645.41992 261.2226257 13182.22852 276.9905396 18876.21094 279.2329712 473950.0625 284.0218506 6450.841797 295.2283325 30127.90625 296.9966736 23357.04297 297.046814 9192.044922 297.1529846 61001.48438 297.2434998 3364382.5 298.2468872 41870.82422 END IONS BEGIN IONS SPECTRUMID=1250 NAME=9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid (LMFA02000021) SMILES=C(CCCCCCC[C@H](O)[C@H](O)[C@H](O)/C=C\C/C=C\CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h3-4,9,12,15-16,18-20,23H,2,5-8,10-11,13-14H2,1H3,(H,21,22)/b4-3-,12-9-/t15-,16+,18-/m1/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=30 RTINSECONDS=8.84 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=53 50.19952774 4031.85498 53.18901825 4230.075195 54.14672852 4339.532227 55.0184021 4070.320313 57.02563477 3445.088135 57.0334549 3570.586426 57.03413773 32992.67188 59.01343536 5778.784668 64.12588501 3867.878418 65.3327179 3760.115967 69.03427124 19775.63477 69.37872314 3949.179932 69.63541412 3574.77417 81.37054443 3750.241455 84.021492 7065.415527 85.02931976 429428.7188 91.24485779 3593.329102 93.67069244 4110.302246 97.0295105 22123.2832 102.3038864 4967.081543 119.086441 13901.3125 119.4270782 3988.049561 122.7559662 4953.536133 125.0970535 9089.459961 131.4033661 4727.116211 137.0970459 191402.2344 144.6806793 3589.489014 151.2443237 3894.262939 153.0921021 4431.202637 155.1075745 13472.37012 157.2258759 4532.234375 158.4394836 3717.245361 158.8906097 3874.32666 171.1025085 1438017.625 172.1058502 9026.875 181.2747955 4825.171875 195.1384888 4135.794922 199.0975647 5162.056641 200.1051331 10180.80273 201.1131134 83953.78125 205.7973175 5030.971191 213.1131287 15288.67578 220.4517975 4856.43457 221.118042 5517.54248 225.3284912 4206.189453 233.0195923 4269.856934 239.1286774 35195.56641 291.1964417 49267.12891 302.8355103 11908.51465 309.2070618 20370.79102 317.0597534 3729.630127 327.2175293 1167242.375 328.2206421 22450.40625 END IONS BEGIN IONS SPECTRUMID=1251 NAME=9S,10S,11R-trihydroxy-12Z-octadecenoic acid (LMFA02000011) SMILES=C(CCCCCCC[C@H](O)[C@H](O)[C@H](O)/C=C\CCCCC)(=O)O FORMULA=C18H34O5 INCHI=InChI=1S/C18H34O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h9,12,15-16,18-20,23H,2-8,10-11,13-14H2,1H3,(H,21,22)/b12-9-/t15-,16+,18-/m1/s1 ADDUCT=[M-H]- PEPMASS=329.2333 COLLISION_ENERGY=30 RTINSECONDS=8.84 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=65 53.43371201 4340.48291 53.70133209 3632.851074 55.8373642 3711.253662 55.88652802 3873.830078 57.03415298 7617.626953 61.40095901 3850.946533 66.15949249 4403.624023 67.75795746 3766.431396 72.2628479 3805.184326 73.90985107 4762.228027 77.74945068 4007.974609 81.37458801 4010.081543 81.89529419 4062 84.73032379 4150.853516 85.16573334 3855.651611 88.84774017 4322.863281 94.51184845 4384.109375 95.10092926 4019.197754 99.08152771 61251.66797 101.2267685 3899.430176 109.0656738 5321.155273 125.0970535 15414.29102 126.921051 4338.870117 127.1127853 13707.94141 129.0921783 6153.562988 129.8607483 3931.762451 131.3943481 3850.216064 132.8682251 4031.998535 133.7629089 3840.551514 139.1123505 4075.675293 140.8416595 4389.244141 141.1103516 4186.018555 144.9025116 4055.106689 152.4438477 4075.855957 153.0461884 4299.658203 155.1440735 11595.98145 165.1281433 5225.882813 167.1071167 4632.873535 167.144104 24302.58203 168.1492615 4198.927246 171.1026306 29636.13477 173.3145142 4105.38623 183.138916 72427.17969 185.1184998 6119.591309 193.1232147 34502.42969 199.1339111 11589.54199 201.149231 5629.057617 207.1003876 5017.147949 209.1183777 29298.45117 211.1339417 1037816 212.1374207 7005.068848 218.9632874 4222.862305 220.7851563 3965.545898 225.8616638 4954.64209 229.1444855 828785.375 230.1479797 8065.010742 293.2124329 38952.32031 294.7226257 4761.234863 302.0984192 4358.937988 302.8320923 7891.01416 309.2071228 5474.668945 311.2228699 49883.24609 329.2333984 1836285.875 330.2365112 34961.70703 342.1153564 4675.46582 END IONS BEGIN IONS SPECTRUMID=1252 NAME=9,10,13-TriHODE (LMFA02000483) SMILES=C(CCCCCCC[C@H](O)[C@@H](O)/C=C/[C@@H](O)C/C=C\CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=30 RTINSECONDS=7.83 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=48 50.90542221 3462.384033 51.95625305 4300.228027 56.07809448 3388.963623 58.59956741 4106.256836 59.01341248 19906.78711 61.08280563 3930.619385 64.09468842 3739.077148 67.42842102 3513.323242 69.03429413 10850.82617 76.46537018 4008.479004 89.2576828 3725.959473 94.63562012 3930.695557 99.30227661 3578.750732 99.64780426 3814.671387 102.2895203 4640.07373 102.2986221 5345.699707 108.0579529 4571.538574 108.2499847 4095.319824 110.7151871 4080.570801 119.0864716 63422.28906 125.0969772 26269.20703 129.0490875 3851.285889 135.0815277 22125.57617 137.0970612 384170.1875 145.8614655 4193.671875 148.9216919 3709.088379 155.1078339 6601.008789 171.1025391 1306346.625 172.105835 5243.474609 172.8562164 4608.441406 183.1026917 5317.44043 184.353714 4356.268555 185.1179047 8196.260742 199.0977631 5703.65918 201.1131592 434017.7813 204.1919556 4626.697754 213.1131744 52196.28516 218.1963806 3851.695801 221.4128723 3990.8125 229.1961212 5335.86084 255.0626221 4976.939941 266.9897461 4407.102051 273.1861267 17566.63281 291.1966858 31070.08594 302.8352051 9384.791992 309.2071838 32222.60156 314.3958435 4004.606445 327.2176514 109982.2813 END IONS BEGIN IONS SPECTRUMID=1253 NAME=9,10,13-TriHOME(11) (LMFA02000168) SMILES=C(O)(/C=C/C(O)CCCCC)C(O)CCCCCCCC(=O)O FORMULA=C18H34O5 INCHI=InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+ ADDUCT=[M-H]- PEPMASS=329.2333 COLLISION_ENERGY=30 RTINSECONDS=9.01 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=61 50.75666428 3314.928955 50.80784988 3187.366943 51.94132233 2992.91748 52.45420837 3039.119629 52.65489197 3268.773682 53.85468674 2992.468018 57.23747635 3378.943115 60.27378464 3280.540283 60.40842056 2939.705322 61.63938141 2972.158691 61.87140656 3028.102051 67.04262543 3360.171875 68.17350006 2750.542725 69.76113892 3094.279053 70.93647003 3083.452637 73.39299774 2881.554443 73.91475677 4774.813965 83.56040955 3136.250488 84.98352814 2985.874512 85.31735229 3002.003662 85.70133209 2973.06665 91.25180054 4808.3125 99.51533508 3193.062988 102.3032455 4164.466309 115.4912109 3941.19751 121.102066 5882.202148 125.097084 17831.66406 127.1127853 30063.69336 136.6212616 3051.842041 138.7193451 3016.854492 139.1127777 88318.51563 143.1075134 7006.777344 150.8459473 3477.467529 155.1077118 25440.31836 157.12323 12310.87402 161.853363 2963.510254 165.0919952 10868.66797 171.1026459 518506.5313 172.105835 6738.260742 174.9993744 3346.385254 183.1026611 6924.099121 185.1183624 12295.82813 199.0975342 10402.60645 201.1132507 664320.5 202.1165466 9370.407227 203.9872894 3769.231201 213.1131592 11876.60742 239.4873047 3271.480957 244.3416443 3284.49292 268.9848938 5477.850098 272.8665466 3438.429932 275.2016602 47470.23438 288.9908752 5485.766602 293.2122803 70776.47656 302.8363037 5989.063477 304.163208 3954.615234 309.2067566 7355.838379 311.2229309 97090.69531 329.0030212 4445.563965 329.2333984 1494982 330.2365417 26086.16992 END IONS BEGIN IONS SPECTRUMID=1254 NAME=9,10-DiHOME (LMFA02000229) SMILES=OC(=O)CCCCCCCC(O)C(O)C/C=C\CCCCC FORMULA=C18H34O4 INCHI=InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7- ADDUCT=[M-H]- PEPMASS=313.2384 COLLISION_ENERGY=30 RTINSECONDS=15.67 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=58 51.12759781 2294.302246 53.76473999 1991.449585 55.95578384 2134.927734 57.03422928 2523.752686 57.13130569 2061.186523 57.2578392 2172.424072 57.45759964 2133.372559 59.01339722 2043.973755 63.34548187 2412.763672 64.87393188 2386.701416 73.90766907 2755.771484 74.44134521 2135.16748 81.89207458 2549.029297 83.05012512 2382.780518 83.94510651 2237.295898 96.54991913 2165.335693 99.08139801 2151.304932 102.293541 3433.783447 114.8860474 2276.368164 116.610054 2288.42749 120.7556992 2525.27002 123.3304825 2254.837402 125.0970764 14047.44629 127.112793 10315.73633 139.1127167 5507.266602 155.1077271 15632.43945 157.123291 7721.004395 165.0920715 22427.20117 171.1026764 71887.02344 183.1025391 8110.37793 188.2966461 2437.001953 199.0975037 22354.43164 201.113266 921071.0625 202.116745 8099.765625 205.2991791 2510.473633 208.6351471 2294.824707 210.8842316 3263.406494 212.8817902 7693.526367 215.0515594 3577.945313 233.2274933 2727.354248 244.9845276 6458.132813 252.9894104 4028.623047 267.3069458 2577.911377 272.9790649 10980.89453 272.9962463 9482.976563 273.0152588 2558.009277 276.3113403 2321.455811 277.2173157 106433.0391 292.9845581 5649.056641 293.0026855 7101.097656 295.2278442 126507.0703 296.2312622 4004.194336 302.8321838 4827.812012 311.2229614 9246.813477 312.9917908 4578.483398 313.010498 4088.713867 313.2385864 916213.8125 314.2415161 10855.63965 END IONS BEGIN IONS SPECTRUMID=1255 NAME=threo-9,10-Dihydroxystearic acid (LMFA01050527) SMILES=O[C@H](CCCCCCCC)[C@@H](CCCCCCCC(=O)O)O FORMULA=C18H36O4 INCHI=InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m1/s1 ADDUCT=[M-H]- PEPMASS=315.1966 COLLISION_ENERGY=40 RTINSECONDS=18.01 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=95 53.003768920898 1273.9613037109 57.247985839844 1130.7280273438 58.005573272705 3160.4333496094 59.012680053711 1776.7438964844 59.013484954834 18390.701171875 60.849781036377 1165.0418701172 72.32120513916 1357.4072265625 73.029289245605 1336.1177978516 73.89330291748 1417.4722900391 75.008575439453 2903.1623535156 77.425666809082 1210.9561767578 78.958854675293 5205.8486328125 79.847877502441 1158.4937744141 83.129585266113 1171.2551269531 94.501319885254 1371.1668701172 95.359405517578 1258.9456787109 96.96981048584 1791.5520019531 97.235969543457 1155.5419921875 102.27495574951 1402.2197265625 106.55585479736 1307.033203125 112.98561096191 1377.7092285156 114.93611907959 2562.2561035156 116.93466949463 1523.3309326172 116.99597167969 1263.6613769531 125.09719085693 5412.435546875 127.11293029785 26839.2421875 129.32446289062 1525.0804443359 130.3191986084 1420.9526367188 139.11315917969 3491.6931152344 141.12860107422 37573.73046875 143.10777282715 14182.46875 149.69009399414 1291.931640625 153.12855529785 2398.4135742188 155.10783386231 17115.111328125 157.12341308594 12294.700195312 157.3229675293 1179.4165039062 157.79393005371 1231.4006347656 165.09196472168 2159.0817871094 169.12341308594 2286.9091796875 170.98712158203 1790.1533203125 171.00637817383 2312.9985351562 171.10275268555 32662.37890625 171.13922119141 20278.158203125 174.89744567871 1509.8580322266 182.98753356934 1739.0296630859 188.98553466797 1675.8537597656 190.98762512207 2558.3361816406 190.99249267578 2101.7097167969 195.62585449219 1380.0867919922 199.09790039062 1778.1993408203 200.85977172852 1215.7449951172 201.11340332031 21379.306640625 206.98774719238 2631.0903320312 210.99899291992 2423.7355957031 214.83293151856 2248.0024414062 214.88316345215 1611.5773925781 215.20237731934 4712.671875 216.20024108887 1421.7211914062 216.98973083496 1595.4404296875 220.98529052734 1476.6975097656 225.77789306641 1525.5238037109 226.99383544922 2294.8610839844 228.98910522461 4381.94921875 234.982421875 4564.5498046875 235.00004577637 2341.1638183594 239.23818969727 5201.4868164062 244.98435974121 2009.6260986328 246.99891662598 1535.4582519531 251.23803710938 4470.8325195312 253.25389099121 3033.8046875 254.8759765625 1665.7291259766 254.98860168457 4396.1362304688 257.11563110352 1701.1271972656 266.98654174805 11712.620117188 267.23315429688 2825.8039550781 269.24890136719 3001.9431152344 274.9944152832 4245.1684570312 277.21701049805 1679.6632080078 279.23309326172 32081.001953125 283.22830200195 1922.3883056641 294.98150634766 7402.8999023438 295.00085449219 3528.1743164062 295.22821044922 11207.88671875 297.24374389648 198723.921875 298.24676513672 4168.8442382812 305.76907348633 1213.4567871094 311.22311401367 4160.423828125 313.16125488281 1370.0168457031 313.23880004883 85200.5546875 314.98751831055 6645.4536132812 315.0071105957 2500.994140625 315.13708496094 2649.3273925781 315.25424194336 633309.1875 316.25787353516 11737.576171875 317.04357910156 1854.6301269531 END IONS BEGIN IONS SPECTRUMID=1256 NAME=9S,12S,13S-trihydroxy-10E,15Z-octadecadienoic acid (LMFA02000022) SMILES=C(CCCCCCC[C@H](O)/C=C/[C@H](O)[C@@H](O)C/C=C\CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=30 RTINSECONDS=7.83 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=56 50.86601257 3185.058594 55.8836174 4887.699219 57.03417206 5543.547363 59.01340103 5033.09668 60.22235107 3437.820068 81.89024353 5560.584961 85.02935791 28114.97656 95.04988098 6748.036133 95.67995453 4223.475098 97.06586456 46410.35547 98.12968445 3494.773193 102.2917709 3998.967285 106.3437195 4779.750977 108.9839478 3543.836426 112.0848389 3310.912842 121.7004395 3402.080811 125.0970459 4189.345703 127.0765457 4474.342285 127.1127396 7036.120605 131.1400909 3402.654541 131.387558 3601.795166 132.4116516 3828.452637 137.0972748 3834.150879 150.8255005 3570.933594 155.1077881 16350.55664 155.1442413 8171.875488 160.7225647 3557.663574 165.1282654 18582.24805 167.1440887 5739.504395 167.5023956 3389.982178 171.1026611 85455.64844 177.1283112 13980.62793 183.1389313 50064.62109 185.1182251 29206.34766 193.1234131 17882.13086 197.1182709 11450.70801 199.1338501 7086.040039 203.1079102 7809 209.1183777 31281.81836 211.1339417 573012.1875 221.1182709 107194.4141 227.1288452 7280.537109 229.1444702 523958.2813 230.1482086 7316.295898 239.1288452 92799.71094 247.2064056 8964.313477 247.7079926 3039.836182 257.1390991 7854.945801 273.1859131 8509.426758 291.1966248 139774.1094 302.830719 7281.592773 309.2072144 37315.26563 311.6035767 3497.80542 327.2177429 1017478.875 328.2209778 12737.75586 334.8805237 3864.383545 END IONS BEGIN IONS SPECTRUMID=1257 NAME=9,12,13-TriHOME (LMFA02000014) SMILES=C(CCCCCCC[C@H](O)/C=C/[C@H](O)[C@@H](O)CCCCC)(=O)O FORMULA=C18H34O5 INCHI=InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=329.2333 COLLISION_ENERGY=30 RTINSECONDS=8.86 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=53 51.32564545 3938.550293 54.40315628 3473.907227 54.40391541 3683.990723 54.49936295 3589.26709 57.03416061 18731.94922 57.19639206 3524.05957 58.57134247 4456.890137 73.49686432 4076.871338 73.90848541 5460.757813 73.9126358 4458.334473 77.51161957 4153.474121 81.89321136 5107.610352 91.24530792 4600.772461 92.15875244 4345.036133 99.08154297 79016.875 108.7972717 3925.666992 113.0970688 4852.456055 124.5759964 4230.328613 125.3840103 3879.750244 126.1998978 4852.337891 127.1128464 62799.8125 131.3895416 3643.461426 131.3936462 4876.921387 131.9979095 3933.797607 134.1558685 3659.614014 137.09729 7426.444336 139.1127777 370131.75 140.1159668 4997.907715 150.834549 3985.915527 155.1076355 30822.50781 157.123291 128358.5469 160.7140656 4589.510254 162.0576477 4595.332031 165.4403381 4006.285156 171.1026459 1206635.875 172.1058502 7310.845703 174.9330292 5383.227539 179.8608398 3735.12207 193.1234131 4140.977539 201.1132813 26616.65625 206.1619415 3991.990234 211.1337891 18918.09961 229.1443329 26583.33789 265.7964172 4401.90918 268.2655029 4308.867676 293.2122803 50337.89844 299.1716309 4169.23584 302.8343811 8494.391602 311.2229309 32361.58008 320.6313171 3911.131592 322.8384705 4061.404541 329.2334595 1599606.375 330.2370605 34416.92969 END IONS BEGIN IONS SPECTRUMID=1258 NAME=(+/-)-9-HEPE (LMFA03070029) SMILES=C(CCC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/b4-3-,7-6-,11-9-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=30 RTINSECONDS=19.61 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=49 50.70079422 2519.693359 51.32120514 2723.321289 57.03406906 2510.496826 57.56937027 2714.178223 59.01334381 54709.64453 64.89458466 2428.806152 66.62879944 2481.592773 67.13734436 2750.245117 69.03420258 140186.1719 91.23731232 3975.395996 93.07070923 3626.950439 94.31349945 2773.628418 95.08644104 3452.953125 102.2863464 4232.571777 115.4709778 3174.261475 119.0863113 3599.208984 121.1019974 14524.1377 123.0813065 59133.6875 135.1177216 14980.63184 136.321991 2638.737061 139.0760345 20721.64844 147.1175232 3674.468506 149.0604858 5251.572266 149.1332092 62323.04688 165.3165436 2634.346924 167.0709686 46802.67188 174.9147491 4003.046631 177.1282349 15826.5752 199.5309906 2878.72168 201.1644592 12748.17969 211.7065887 2758.082764 214.2014771 3344.402588 219.1751251 6961.448242 220.8047791 3200.93457 222.8390656 3375.106201 228.99086 2690.572998 235.978775 3094.951904 250.9968414 3094.017578 255.2115784 36282.88672 256.9837952 13338.02637 273.2215881 4709.188965 276.9897461 13779.77832 281.3726501 2705.942383 296.9957581 12258.26172 297.0153198 3280.406494 299.2011719 11263.9502 316.9837646 10023.64063 317.0029907 3452.98877 317.2114258 24719.22266 END IONS BEGIN IONS SPECTRUMID=1259 NAME=9-HETE (LMFA03060089) SMILES=C(O)(=O)CCC/C=C\C=C\C(O)C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=30 RTINSECONDS=22.07 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=95 51.048496246338 935.98175048828 51.266426086426 1011.9240722656 55.474285125732 1054.5065917969 56.086643218994 1174.7165527344 56.463108062744 945.09344482422 57.034133911133 1894.0167236328 57.166221618652 972.94976806641 58.160507202148 1014.0852050781 59.013465881348 26872.880859375 59.453941345215 1022.6068725586 62.0234375 955.03045654297 62.598896026611 1046.2862548828 69.034309387207 69080.890625 70.478881835938 980.95434570312 71.013618469238 1453.4250488281 74.877532958984 1040.7642822266 83.050033569336 1421.4359130859 83.362823486328 991.35272216797 95.736877441406 1086.2435302734 96.24747467041 1160.6844482422 98.497093200684 1038.5949707031 102.2982711792 1182.1125488281 105.35995483398 1183.4730224609 106.0410079956 7146.6625976562 107.08650207519 1683.5709228516 112.98548126221 2042.8720703125 114.93632507324 1665.7249755859 115.36459350586 1039.9348144531 116.53167724609 1077.6440429688 116.97622680664 1059.3386230469 116.99576568603 1199.9256591797 122.49034118652 1038.1166992188 123.08150482178 37241.56640625 127.11280822754 8762.4521484375 127.79638671875 1047.7023925781 133.36207580566 1014.8298339844 133.76219177246 1000.3516845703 135.43200683594 937.189453125 137.67262268066 1105.0238037109 139.07641601562 15643.28515625 139.11274719238 1489.388671875 141.01698303223 1184.2546386719 141.37857055664 946.82287597656 141.94351196289 1330.6494140625 143.1075592041 1082.1148681641 149.06065368652 1547.5010986328 149.13356018066 3156.0046386719 150.06730651856 4595.3134765625 152.90519714356 1035.5242919922 164.67686462402 1345.2030029297 167.0712890625 30389.30078125 169.08683776856 1269.6870117188 171.01126098633 1083.8211669922 179.14407348633 27155.80078125 182.40855407715 1070.4643554688 182.98742675781 1743.7806396484 185.97326660156 1815.4984130859 193.15989685059 1783.4132080078 193.88842773438 1127.7814941406 194.9739074707 6664.8837890625 194.9874420166 2032.2331542969 195.10218811035 1106.6240234375 196.97190856934 5148.6005859375 203.18035888672 10994.202148438 214.99365234375 3179.8796386719 221.19093322754 4641.6704101562 229.19564819336 5110.7114257812 232.98426818848 4616.5581054688 235.00030517578 1743.4677734375 235.37150573731 1193.0931396484 238.99389648438 2955.3688964844 250.99397277832 1664.19140625 254.98649597168 2794.2434082031 257.22763061523 28968.76953125 259.00012207031 2617.1687011719 269.58831787109 1260.3291015625 270.98114013672 1516.6040039062 271.00039672852 1301.4644775391 272.51306152344 1431.0841064453 275.23803710938 4838.7607421875 278.98614501953 15294.482421875 279.00601196289 2340.5344238281 289.00192260742 1109.8881835938 291.2331237793 1373.9613037109 298.97631835938 3760.7202148438 298.9928894043 8620.7685546875 299.01205444336 3000.6276855469 301.21719360352 14832.9296875 318.98184204102 5946.2890625 319.00042724609 3965.3220214844 319.03726196289 2963.2727050781 319.09777832031 1591.8837890625 319.22787475586 34680.14453125 319.29885864258 1228.9510498047 320.23123168945 2149.2604980469 END IONS BEGIN IONS SPECTRUMID=1260 NAME=9-HODE (LMFA02000151) SMILES=C(CCCCCCC(=O)O)C(O)/C=C/C=C\CCCCC FORMULA=C18H32O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ ADDUCT=[M-H]- PEPMASS=295.2279 COLLISION_ENERGY=30 RTINSECONDS=20.31 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=61 53.00999451 3945.677734 53.45585251 3755.69751 57.03406906 3803.878906 59.01345825 9668.535156 60.49357224 3601.736328 60.74134064 3847.093018 61.01245499 4067.483398 61.82423782 3887.285156 68.44068146 3820.132568 69.03433228 5571.214844 70.77451324 4734.032715 73.75281525 3830.352295 77.78564453 4284.954102 78.18196869 4269.712891 81.89484406 4640.085449 87.13481903 4008.756104 89.36793518 3931.319092 91.24637604 4057.790771 93.92549896 4363.151855 99.08174896 8151.475586 102.2965927 7493.07666 107.5393295 4209.983398 110.3489761 4555.257324 122.2670822 4096.538086 123.1180496 6579.977051 125.0153122 4049.562256 125.0971909 13763.33691 132.6915894 4349.381836 133.8536682 3694.064453 141.122345 4307.24707 141.1284943 4791.066895 141.9994202 4569.733398 149.6307831 4330.826172 151.1128387 7521.043457 161.8435364 3910.976318 166.9690857 4158.978027 171.1027069 755042.25 172.1060333 4524.695801 185.1182709 5232.271484 193.1840668 4372.486328 194.921524 5406.330078 195.1387634 4606.85791 200.6080475 4967.10791 205.3027191 3978.764648 226.9934845 7976.25 233.2273865 11383.0332 234.9820099 5327.44043 251.238205 9949.72168 252.9706879 5206.700684 254.9870758 4865.882324 255.0052338 6248.095703 259.2069397 6499.376953 274.9938965 5965.384277 275.2012939 5053.596191 277.2173767 1364565.375 278.2207031 31291.25586 294.9815063 11911.63086 295.0004578 7252.939941 295.2279358 979679.3125 296.2312317 24587.57422 302.833313 9158.185547 END IONS BEGIN IONS SPECTRUMID=1261 NAME=9S-HOTrE (LMFA02000024) SMILES=C(CCCCCCC[C@H](O)/C=C/C=C\C/C=C\CC)(=O)O FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1 ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=30 RTINSECONDS=17.68 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=77 52.06951523 1674.289917 59.01266479 1984.195801 59.01340866 9781.735352 62.53753662 1667.920898 65.6810379 1743.511108 69.55219269 1648.163574 73.92154694 2241.41333 79.83230591 1745.789429 81.64547729 1721.889771 81.80690765 1774.786743 82.50331879 1628.602417 84.56684875 2093.858398 91.26124573 2104.324951 92.81797791 2000.615601 96.96011353 5646.855469 98.3421402 1932.257935 102.3143768 2384.076416 106.0409317 4296.585938 112.9855728 1990.448486 119.0864487 1996.964722 121.1021805 176699.6719 123.9019699 10646.16797 125.0970306 5994.348145 128.7778473 2457.859375 145.5470276 1853.201172 150.8593903 2231.432861 163.6060333 1994.179565 168.0952759 1872.814819 171.1025543 272867 177.1647491 4410.948242 183.1386566 1962.972412 185.1181488 23873.99609 191.1075592 4823.461426 192.1154938 10886.68262 193.159668 21717.24609 193.4159393 1749.569092 194.973587 65924.04688 195.9769592 3294.167236 197.1183167 3688.881348 198.0695496 1762.513306 198.8624115 2882.990479 202.2428284 1688.233276 203.8685608 2497.603271 203.9394684 8456.204102 205.3358765 1941.637573 210.9104004 1819.731689 215.3320923 1854.453491 216.2761536 1743.290283 221.1545868 3808.080078 231.2116547 29680.43164 232.984314 2589.832764 233.0030365 3053.580322 235.1338959 2349.83667 236.1052399 4608.60791 237.1129913 4160.116699 244.9842682 3839.408691 249.1859589 35187.29688 249.2224579 4079.47583 251.497467 2478.779297 252.9896393 7451.01709 253.0089417 2522.785156 257.1911926 4745.844727 264.9892273 2477.393799 272.979187 6277.392578 272.9954529 11046.10449 273.0152588 4403.541504 273.1865845 2306.020996 275.2015076 358032.2188 276.2050171 2764.553467 280.9718933 2110.956299 292.8725281 2769.219482 292.9839783 11050.36328 293.003418 7005.057129 293.0223694 2543.470215 293.1792603 56000.01953 293.2122192 150593.4063 302.8334961 5213.620605 END IONS BEGIN IONS SPECTRUMID=1262 NAME=9-L1-PhytoP (LMFA02030005) SMILES=C(CCCCCCC[C@H](O)/C=C/C1CCC(=O)C=1CC)(=O)O FORMULA=C18H28O4 INCHI=InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 ADDUCT=[M-H]- PEPMASS=307.1915 COLLISION_ENERGY=30 RTINSECONDS=8.82 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=54 51.21277618 2087.174805 52.38576126 2296.885986 54.03741455 2046.407959 54.05470276 2041.120972 59.35929489 2516.637451 64.20828247 2048.923828 66.17945099 2097.392578 69.30224609 2307.85791 73.90670776 2917.911133 74.84861755 2223.772705 75.39173126 2441.808594 77.32844543 2080.191162 81.89176178 3055.833496 84.86753845 2359.441406 85.06575012 7973.83252 90.46707153 1975.102417 91.24453735 2675.881836 102.2938309 3459.795654 102.7404175 2413.968506 109.0658417 96658.9375 115.4789276 2984.378174 119.7887802 2466.361816 121.0658875 8266.585938 123.0815048 6521.802734 125.0973358 3642.55835 127.7945099 2224.085449 135.081543 11855.32031 140.2492371 2180.624512 141.1285706 13114.60547 150.8292084 2466.670166 163.0765991 3261.395996 164.0842438 10530.43066 171.1027222 10329.68164 174.9277191 3442.224365 177.1283875 3822.521973 182.9877167 2522.899658 185.1182251 898271.6875 186.1216583 8762.490234 194.3212891 2300.953613 197.1182861 151723.3594 198.1220093 2214.265381 208.9377136 2650.384766 209.1183472 26040.56445 213.9328613 2791.186523 221.1183167 58661.0625 231.193924 2578.489746 245.19104 9357.141602 263.7974548 2509.798584 286.9947815 2397.144775 289.1810303 111902.1406 302.8315735 5163.510254 305.3778992 2396.553711 307.1915588 514493.375 308.1950684 14293.06934 END IONS BEGIN IONS SPECTRUMID=1263 NAME=9-OxoODE (LMFA02000274) SMILES=OC(=O)CCCCCCCC(=O)/C=C/C=C\CCCCC FORMULA=C18H30O3 INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ ADDUCT=[M-H]- PEPMASS=293.2122 COLLISION_ENERGY=30 RTINSECONDS=21.62 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=77 50.82044983 2700.996826 51.35541153 2364.887451 53.56954575 2410.364746 55.13182831 2039.748657 55.49792862 2475.371338 56.31109619 2732.383545 57.03412247 6137.272461 59.0133934 2875.932617 61.49811935 2868.234863 65.68939972 2421.841064 67.03883362 2816.131592 67.43753052 2334.365479 70.86988068 2489.852051 75.94012451 2660.493408 81.89532471 3490.587158 96.9600296 3419.424805 97.065979 4714.447266 99.08129883 3120.881592 100.4064865 2652.279785 100.9547653 2568.562988 102.2985077 3282.008301 104.5378647 2841.765869 110.3751984 2396.311768 111.081665 3070.869629 115.4842606 3582.403076 116.8972855 2943.115234 122.6724167 2459.612793 123.0815277 3187.870605 125.0603943 2370.955566 125.0971527 50230.97266 134.5120087 2918.772949 136.0788269 3368.474609 141.1283875 22372.28711 149.0970459 29949.17773 150.2367401 2807.300781 154.8053894 2737.121094 155.5703888 2639.192627 167.1439056 5543.578125 177.1282043 3517.549072 185.1181946 242196.0938 192.1153412 3295.939453 193.1597137 18534.87305 193.955246 3004.833984 194.7159119 2710.093994 194.9214783 3383.240479 197.1182709 50349.96094 197.7541809 2721.430176 205.3053589 3395.728271 209.1177826 3719.704102 211.1339417 4101.447266 212.6942596 2500.920898 216.9011688 3623.01709 221.1545868 6109.395508 231.2118225 2985.452881 232.9843445 3540.617432 233.0027008 6315.069336 235.1334991 3118.044922 240.41922 2704.550049 244.9838867 5178.072266 248.9945526 2997.247314 249.185791 26436.32813 249.2222595 32065.68555 252.9895935 11706.33789 257.19104 2710.057129 257.273468 3059.044189 272.979248 8007.54248 272.9954834 5922.695801 275.2015076 12929.22266 291.6273499 4871.540527 292.9836426 13278.08203 293.0038757 7932.269043 293.0221863 5278.246582 293.1805115 44997.09375 293.2122803 2220351 294.2155457 24903.95313 294.8096008 5526.562988 302.8327332 4745.470703 END IONS BEGIN IONS SPECTRUMID=1264 NAME=9-KOT (LMFA02000371) SMILES=C(CCCCCCCC(=O)/C=C/C=C\C/C=C\CC)(=O)O FORMULA=C18H28O3 INCHI=InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+ ADDUCT=[M-H]- PEPMASS=291.1966 COLLISION_ENERGY=30 RTINSECONDS=19.18 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=106 52 731201000000 53 4518550000000 54 215446000000 54 8331720000000 55 3984110000000 55 8909760000000 56 3271560000000 57 341454000000 57 4092030000000 58 149170000000 58 5957720000000 59 126648000000 59 134315000000 60 8114890000000 63 14533996582 67 440521000000 67 548630000000 68 4338070000000 70 1023710000000 78 1882780000000 79 7513890000000 81 721436000000 81 9006420000000 87 474625000000 88 1832500000000 90 5966640000000 92 8244480000000 93 710220000000 93 8355180000000 97 658264000000 102 305107000000 108 19832611084 112 985535000000 114 935684000000 120 56678771973 121 102180000000 121 660118000000 123 81436157227 125 97099304199 127 1083374023 131 405411000000 138 640335000000 139 112640000000 141 16799926758 141 128372000000 147 81466674805 150 848175000000 151 112534000000 163 112640000000 165 128159000000 166 992493000000 169 86791992188 170 246033000000 171 102737000000 172 954071000000 185 118195000000 185 166214000000 186 998642000000 187 977615000000 190 99838256836 192 14892578125 192 115494000000 193 160065000000 195 413879000000 196 864120000000 197 118210000000 204 989288000000 207 967194000000 209 118103000000 211 133911000000 213 149445000000 222 982193000000 222 999069000000 223 133926000000 224 956360000000 227 11840820313 229 195724000000 230 98779296875 232 975525000000 234 126114000000 247 38269042969 247 133896000000 247 206741000000 248 178650000000 248 210968000000 249 185699000000 250 97737121582 250 993576000000 270 981323000000 270 999817000000 273 185944000000 275 165375000000 286 703491000000 289 180908000000 289 627777000000 290 986328125 291 6164550781 291 24749755859 291 160461000000 291 196533000000 291 853851000000 292 199951000000 294 427704000000 297 703094000000 302 831085000000 302 839294000000 END IONS BEGIN IONS SPECTRUMID=1265 NAME=(+/-)11,12-DiHETrE-d11 (LMFA03050033) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C(O)C(O)C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H23D11O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=348.3075 COLLISION_ENERGY=30 RTINSECONDS=17.1 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=90 50.77828217 1935.358643 52.669487 1982.64978 54.06187057 1958.55249 54.44306183 1695.960083 57.03422546 2850.341309 58.00486374 3227.503906 58.00563049 44185.375 58.97674942 1831.421875 59.0135231 17717.72852 61.88557053 1959.212402 62.69353867 1913.422363 66.18530273 1909.776978 67.92787933 1773.663452 71.01350403 2950.297119 72.87706757 1721.990112 73.02929688 45260.54297 73.90744781 2326.570557 74.03562927 2784.457031 75.13220215 1747.38501 75.41494751 1864.030884 75.76970673 1606.615479 75.90672302 1723.515747 76.24511719 1779.13269 77.03479767 1976.140503 79.26959229 2376.497314 82.92176056 2016.772949 85.0294342 2433.888916 86.34777832 1795.454834 87.63005066 1960.503296 91.24364471 1804.26062 93.97680664 1937.127808 107.0866852 2442.473389 109.0658798 3623.838623 125.0606918 9242.258789 129.75737 1861.503418 130.1650696 2315.373779 134.4866791 2336.187012 135.117981 3169.941406 142.5167847 1970.121582 149.0972137 23246.6543 149.4550171 2144.311768 150.1818085 2204.523193 151.1127014 4419.576172 152.1973724 4263.590332 153.0923157 2564.297363 153.1284637 3738.94165 161.1756592 7227.453125 162.1819305 6925.810547 163.1129913 31766.71484 166.3246765 2412.260254 167.1077576 692339.25 168.111084 16402.36719 169.1235199 4663.80957 178.2129517 3342.117676 179.1078033 23244.62109 179.1862488 2506.959229 180.1156006 4750.762207 180.1925201 129718.3047 181.1234436 16338.13184 181.1958466 2253.966553 185.4664154 2086.873535 189.09198 3889.616211 194.8235474 2334.443848 197.1183929 72364.07031 207.1029053 14320.75879 208.1105347 13915.76953 214.2498016 2386.210938 220.7243195 2209.503662 222.4540405 2191.166016 225.1133728 9089.355469 231.9389801 1999.872681 235.8085785 1963.074341 254.1721039 2024.950195 266.1516724 4683.813965 268.2967224 14276.36133 272.9724426 2023.940796 281.9363403 2275.237305 286.3070679 8700.677734 288.9906006 3541.631348 289.0098572 3676.693115 305.93573 2147.260986 312.286438 11779.6748 328.9839478 6462.937988 329.0029602 4435.800293 330.2971802 45193.53906 330.3352051 2150.851807 331.2991028 2302.888916 348.3076477 176982.4531 348.9910889 3999.003418 349.3115845 4722.900391 END IONS BEGIN IONS SPECTRUMID=1266 NAME=(+/-)14,15-EpETrE-d11 (LMFA03080028) SMILES=C(/C=C\C/C=C\CCCC(=O)O)/C=C\CC1OC1C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H21D11O3 INCHI=InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-/i1D3,2D2,3D2,12D2,15D2 ADDUCT=[M-H]- PEPMASS=330.2969 COLLISION_ENERGY=30 RTINSECONDS=22.89 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=92 50 2669260000000 53 7386630000000 57 8765870000000 59 126648000000 59 134964000000 59 493351000000 60 531120000000 64 6246490000000 68 912842000000 69 34294128418 71 136261000000 73 9092180000000 74 2152940000000 83 500946000000 88 7905650000000 90 6290740000000 91 2457660000000 93 4880680000000 93 4935300000000 102 29695892334 105 70930480957 106 553932000000 107 86532592773 109 144310000000 109 429741000000 112 223259000000 113 109131000000 115 482353000000 115 484619000000 117 70983886719 117 500267000000 121 102325000000 122 15380859375 123 159943000000 124 166214000000 133 102356000000 136 325302000000 140 161423000000 141 91995239258 147 11799621582 149 17546081543 149 282196000000 150 181870000000 161 133652000000 167 108429000000 174 218201000000 174 826767000000 174 93212890625 175 149307000000 176 197662000000 177 92102050781 185 99446105957 187 543335000000 189 128723000000 191 107697000000 193 123505000000 201 128464000000 205 123337000000 208 145554000000 214 249634000000 218 74983215332 219 13916015625 220 142395000000 222 1611328125 223 167343000000 230 224915000000 232 98007202148 232 26025390625 234 179703000000 239 986847000000 240 265778000000 267 290497000000 268 296753000000 271 183105469 277 100342000000 283 545197000000 285 736664000000 285 847198000000 286 307373000000 287 590363000000 290 986053000000 294 276276000000 310 225372000000 310 993256000000 311 280029000000 312 28662109375 319 773193000000 321 286530000000 329 863556000000 330 297180000000 330 981171000000 331 823974609 END IONS BEGIN IONS SPECTRUMID=1267 NAME=(+/-)8,9-EpETrE-d11 (LMFA03080027) SMILES=C(C1OC1C/C=C\CCCC(=O)O)/C=C\C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H21D11O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=330.2969 COLLISION_ENERGY=30 RTINSECONDS=23.53 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=74 51.74548721 3023.650146 52.39530563 3496.875488 56.68384171 2979.032471 57.95597076 2831.158691 59.01267242 3768.51709 59.01348114 47967.21484 63.82966614 3209.638916 63.97585678 3390.833252 65.90019989 2947.086426 68.31557465 3329.681885 68.8866806 2989.719482 69.03435516 167425.1875 77.46661377 3763.05957 81.88644409 4089.28125 83.05013275 4186.038574 89.77766418 3672.88208 93.07089996 3923.760986 93.22953796 3324.037354 97.43356323 3204.317383 102.2904587 3195.680176 106.9308777 3347.405273 109.0658569 6444.530762 111.0451431 5516.30127 111.0815811 11690.32031 112.372406 3204.433105 115.4726105 4406.310059 123.0815887 49864.14453 125.0971146 5592.246094 127.0765076 67600.64844 128.082901 3583.067383 131.3820953 3378.440918 137.0606995 3682.084717 138.1818848 17381.18164 139.0764465 17841.27344 139.1124573 3388.519043 144.8972321 3221.764893 146.4747162 3880.211914 149.0606842 5407.615723 149.2812805 3501.943115 150.8212738 4024.348877 155.0714111 76970.10156 156.9458923 3186.319824 164.6586761 3862.481201 167.0713043 48220.88281 167.250473 4032.966064 167.683548 4068.463623 167.7084503 3254.905273 171.1027374 4839.717773 174.2182922 66678.42969 174.912735 3643.718262 181.0874481 4038.341064 184.108963 3868.544678 188.2338104 4561.369629 190.2132416 36911.56641 192.9766235 3881.734131 202.213501 8383.388672 204.2289124 5598.995605 214.2498169 29030.03906 232.2605286 9230.373047 240.2653809 11993.66992 268.296814 74728.1875 283.0003662 3665.194092 286.3072205 19990.23438 290.9869995 12871.96387 302.302887 6582.61084 310.9761353 4167.818359 310.9936523 5550.296387 312.286499 44722.27344 312.5988464 3722.987061 319.7527771 3586.287354 320.0952454 3463.565674 330.2970581 84387.17969 330.981781 6700.876465 330.9994507 5363.991699 END IONS BEGIN IONS SPECTRUMID=1268 NAME=8,12-iso-iPF2alpha-VI-d11 (LMFA03110364) SMILES=C(CCCC(O)/C=C/[C@H]1[C@@H](O)C[C@@H](O)[C@H]1C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])(=O)O FORMULA=C20H23D11O5 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18+,19-/m0/s1/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=364.3024 COLLISION_ENERGY=30 RTINSECONDS=10.53 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=78 57.03412628 2522.56665 57.77827454 1392.730347 59.01271439 2194.232422 59.0134964 25399.7207 62.93767548 1458.873291 68.07554626 1776.797363 68.34150696 1510.796753 69.03443909 2496.075684 71.01361847 10701.67773 74.36949158 1768.045776 75.38280487 1732.88501 78.00522614 1415.593384 80.47682953 1760.557617 90.04808807 1469.463989 90.81676483 1483.2229 95.12857819 1710.127319 97.7450943 1483.619141 98.96755981 1414.933838 104.4506073 1569.766235 106.7809677 1784.221313 107.3320847 1593.591797 108.0581436 3774.026123 113.0243988 1827.584961 113.8968582 1314.998291 114.3371964 1645.670654 115.0400696 221548.5 116.0432892 3366.125488 116.8971939 1473.478271 117.8013382 1354.168579 129.0556335 2869.217529 134.4318237 1504.078125 141.0557251 1686.095337 144.088623 1713.664795 155.30336 1481.014771 160.58078 1567.362793 162.1052551 2879.803467 163.2002869 1434.696777 164.197525 2451.019775 175.3438263 1714.643799 186.2180176 2780.999512 188.6587524 1654.937866 200.9456787 2215.735352 200.9547577 6798.637207 201.025589 30740.48047 204.2290649 14661.38867 211.2277832 3063.366455 212.2340698 11740.21582 215.5778656 1549.159668 216.2284546 2398.549072 220.8192749 1583.853149 220.9950104 1670.754028 228.2653809 1686.249268 229.2379761 1969.184204 230.2446747 40437.12109 240.2653961 5638.249023 258.2759399 42386.76953 265.2745972 4484.166016 266.2810974 23379.8418 274.2709351 18596.47852 276.2865295 1775.003662 283.2486877 2042.36084 284.2552185 6311.30957 284.2917175 54752.42188 292.2814941 5308.330566 298.8223572 1662.943726 300.2862549 8326.522461 301.2593994 3792.993896 302.2658081 68108.40625 302.3020325 2035.191895 309.2650146 9584.150391 310.2709351 17212.21484 320.2763062 150233.5156 327.2754822 5288.814453 328.2814941 56013.49219 346.2919922 72745.97656 359.9344482 1694.025024 364.3027039 230378.5781 365.3059998 2747.798096 END IONS BEGIN IONS SPECTRUMID=1269 NAME=13-Oxo-ODE-d3 (LMFA02000454) SMILES=C(CCCCCCC/C(/[2H])=C(/[2H])\C=C(/[2H])\C(=O)CCCCC)(=O)O FORMULA=C18H27D3O3 INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/i7D,9D,15D ADDUCT=[M-H]- PEPMASS=296.2310 COLLISION_ENERGY=30 RTINSECONDS=21.03 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=79 50.34522247 1975.202393 51.32331467 2365.576416 52.76626968 2296.991943 55.88353729 2197.782959 57.2364006 2048.164795 58.04049301 4586.530762 58.25883484 2158.725342 59.0134964 19056.57031 62.88887405 2316.214355 74.04767609 2174.770264 74.68611145 2304.045166 90.43556976 2152.467041 91.24137115 3889.503174 97.06591034 3134.6875 102.2918015 2737.542236 108.0261536 2283.419189 109.0658417 3163.604492 110.072052 7221.954102 113.0972137 54018.39063 114.1034317 137616.0781 115.1069183 3588.807373 115.1097031 41744.22266 115.4764404 2623.766357 115.4784927 2095.42334 123.8106079 2209.200195 131.3870392 2658.474365 131.9091797 2125.427734 134.4075775 1949.634644 135.0519562 1919.245483 136.3288879 1996.156982 137.1302795 4872.681641 138.0592041 2158.994385 138.1364288 2122.361328 138.3673706 2030.411987 140.1191101 9338.098633 140.6050415 2552.462646 141.1253662 5251.626953 142.5068817 2244.242432 145.8488617 2238.24707 151.109848 3956.43457 152.9882202 2121.144287 154.0986328 2343.113281 162.5318909 1874.56958 168.11409 11851.23828 169.1203156 26584.52734 170.1266327 17821.22461 179.1412811 6597.702148 180.1140594 14795.60742 180.1472931 8713.216797 181.1203766 40532.80859 182.1264343 8993.121094 193.6145172 2344.921631 197.1516266 2927.854248 198.15802 47444.11719 198.1944733 4356.858398 198.6423035 2202.900391 199.8705139 2147.435791 214.896759 2502.506592 216.6909485 2029.985474 224.2098999 2538.067627 224.9190369 2175.247803 248.9959564 3100.98584 252.241394 64209.18359 256.9845886 7867.726563 264.087677 7159.401855 276.9906616 7008.992676 277.2145691 5799.336426 278.2208862 9875.800781 283.711853 2223.854004 294.6173706 3570.906006 295.2247009 15505.6377 296.1140442 5231.63623 296.2310181 1434656.625 296.9972534 8397.761719 297.0154419 2929.468994 297.1531372 17662.97461 297.2349548 19621.37305 297.2438965 3679.240967 297.858429 2544.187988 END IONS BEGIN IONS SPECTRUMID=1270 NAME=(+/-)12(13)-EpOME-d4 (LMFA02000456) SMILES=C(CCCCCCC/C(/[2H])=C(/[2H])\CC1([2H])OC1([2H])CCCCC)(=O)O FORMULA=C18H28D4O3 INCHI=InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/i8D,11D,16D,17D ADDUCT=[M-H]- PEPMASS=299.2530 COLLISION_ENERGY=30 RTINSECONDS=22.77 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=76 54.02285004 1552.171387 55.76454926 2033.206055 56.95689011 1575.057617 58.04059601 1799.313721 59.01346588 36128.27344 61.5974884 1709.331299 64.2824173 1662.502197 69.48786926 1707.366089 80.78848267 1701.430054 83.05031586 2030.206909 85.98433685 1889.584351 100.0879745 2488.034912 106.9836426 1719.873047 113.097496 1758.583374 114.1035004 9654.646484 115.1098251 6987.221191 115.4841766 2203.091309 116.9957733 2086.839111 131.1045532 2183.051514 131.395874 2321.307373 137.5148926 1711.24292 140.7398834 1689.657715 145.0471649 1709.912476 151.1921692 2045.436157 158.7672882 2023.228027 160.2182617 1744.794189 174.9925385 18390.02539 180.1472931 5680.234863 180.1755524 1780.960205 182.1629639 6501.763672 183.1364136 1893.240479 183.1690674 4837.075684 184.1422882 3249.466064 185.1516724 37891.5 185.9065552 1815.460205 187.6928253 1875.602539 191.9202423 1809.869629 194.9880981 2071.521484 197.1518707 11984.2373 198.1580505 266365.4375 199.161499 6060.011719 201.1852112 1883.51709 201.9186707 3941.537598 204.9896698 2759.797852 205.8304291 6290.319824 210.998703 3245.076904 214.9938354 2434.222656 215.4455566 3509.020264 217.0030823 98239.60938 218.9877319 4818.188477 232.9838104 2462.824951 237.2528381 1933.603271 238.9935608 9070.295898 250.9938202 2299.252686 255.2633209 6978.439941 258.9995728 9630.612305 262.2250061 1913.057739 278.9862976 26221.47461 279.006073 6229.842285 279.0248108 1721.402222 279.2297974 2525.237305 280.2362671 87312.35156 281.2424927 203197.3594 282.2459106 3917.624756 282.9944458 2359.668457 296.2310486 2534.160156 298.9764404 4983.89502 298.9927979 20292.85156 299.0124512 5504.95752 299.1488953 3233.844727 299.1630249 79852.5625 299.2528076 475846.9688 299.9968872 2832.063965 300.1662903 2453.052246 300.2569885 8454.353516 301.4524231 2003.37207 END IONS BEGIN IONS SPECTRUMID=1271 NAME=13S-HODE-(d4) (LMFA02000236) SMILES=OC(=O)CCCCCCC/C(/[2H])=C(/[2H])\C=C(/[2H])\[C@@]([2H])(O)CCCCC FORMULA=C18H28D4O3 INCHI=InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1/i7D,9D,15D,17D ADDUCT=[M-H]- PEPMASS=299.2530 COLLISION_ENERGY=30 RTINSECONDS=20.07 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=74 56.61781693 1785.602173 56.69977188 1901.092407 59.01278687 5556.725586 59.01348877 104641.3906 59.72164917 1879.164917 63.02968979 2208.578613 70.46408844 2048.822754 70.787117 1923.810181 73.25931549 2283.81543 78.95875549 2664.165283 79.55040741 2151.831055 81.17835236 1972.431152 81.89433289 2764.36499 91.24643707 3121.173828 94.58068848 1957.542603 103.3284988 1855.084106 105.8607635 2186.30835 109.8810043 2149.240967 110.2479477 2161.144775 110.3466797 2210.553467 110.9887238 2040.892944 114.1035385 6040.873047 115.4832535 2132.677979 118.2071838 2544.606445 120.4726105 1997.626221 125.2110519 1879.579468 125.5872879 2424.172363 129.1380768 1844.692505 135.3138275 1940.646851 161.469223 1992.230591 162.2125854 1984.915771 172.1089325 4117.637695 174.932724 2389.718262 174.9924927 85313.48438 175.9957275 2701.900146 180.1471252 2111.521729 182.1630402 4693.17041 182.5703278 2728.675781 182.9878082 1995.418823 183.1694489 3314.528564 193.2357788 2234.035889 197.1517487 4559.007324 198.1580353 204901.5625 199.1612396 3291.354492 201.9184875 6056.294434 205.8302307 7438.137207 217.0031281 415377.25 217.6644592 2317.831299 218.0066681 13493.14453 218.9879456 2637.197998 232.9848328 3107.266113 236.814621 2142.83667 237.2226257 3931.25293 238.9940796 9248.854492 255.2629395 4437.495117 258.9996338 5927.290527 273.736969 2119.248535 278.9864807 10418.18945 279.0056458 4611.568848 280.2363586 69805.88281 281.2123718 6718.417969 281.2426147 154022.2344 282.2458496 4391.42627 295.6352234 3070.628174 298.9761047 5368.867188 298.9934692 13343.78711 299.0126648 2182.705322 299.1490784 4006.994141 299.1524048 2857.345947 299.1630554 49445.92969 299.2228088 9070.137695 299.2530212 586345.875 300.2565002 9830.15918 318.0252075 2322.053223 END IONS BEGIN IONS SPECTRUMID=1272 NAME=8-isoPGF2alpha-d4 (LMFA03110353) SMILES=C([C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)/C=C\C([2H])([2H])C([2H])([2H])CC(O)=O FORMULA=C20H30D4O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=357.2585 COLLISION_ENERGY=30 RTINSECONDS=8.03 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=89 50.7376976 2810.704102 54.80545044 2730.811523 56.58204269 2773.517822 57.94816208 3120.662842 58.33451843 2883.837646 59.01348114 16343.7002 59.11836624 2740.043457 60.01978302 7046.244629 61.06540298 3223.624268 62.00978088 2832.413818 71.0136261 13821.31543 71.63023376 3319.999756 73.84034729 3211.443604 73.90727234 5531.542969 77.59835815 3102.904297 82.58400726 3069.045654 83.0501709 5126.547852 87.69692993 2805.794922 99.08152771 5040.060059 102.2933502 4018.822266 104.1300735 3271.147949 104.5618591 2741.870605 112.0877762 10416.03809 113.0941086 7209.362305 113.097168 9993.303711 115.4800034 3569.680176 116.137291 3258.533447 127.6332779 2888.154785 127.7397537 3216.040283 139.1096954 5182.862305 140.2173615 3563.151611 143.0471802 2960.329102 155.7724152 3782.907959 169.153656 24532.75391 169.719223 3691.643555 170.2745514 3555.903809 175.1277008 40526.86719 176.1521301 5502.442383 177.158493 16881.52539 182.6104431 3181.382813 185.1486664 19070.26563 192.9586029 11157.54492 194.1662903 20662.86328 195.1329956 5622.287598 195.1690369 14329.93359 195.1729889 8781.231445 197.1485596 81192.76563 199.1278076 5942.921387 211.1641998 5462.476074 212.1766205 6754.927734 213.1435089 63907.04688 213.1832123 6209.95166 217.0033264 4180.612305 220.1817322 8564.130859 221.148468 30923.54102 221.1882019 8683.563477 223.164505 8700.688477 225.1433868 15512.1416 233.2215271 4419.821289 239.1591949 61949.98438 239.232132 5773.979004 250.2254333 7564.811523 251.2319336 101544.5859 256.0494995 3037.734619 257.1697083 6659.089355 257.2241516 3257.902832 258.2309875 8017.722168 259.2371521 25550.97656 265.2111206 5316.941406 267.2269592 39057.59766 269.2423096 4553.082031 276.241333 6883.362305 277.2111511 11969.7832 277.2476501 50652.23438 285.2374573 19941.14258 293.2427673 10370.93066 294.2156982 6898.039551 295.2218323 192227.1094 295.2580872 4308.855469 302.2209167 4045.9021 303.2268677 49940.23828 312.2258911 4612.477051 313.2324524 241122.0156 314.2376099 4770.793457 321.2373047 56343.16016 339.2477722 55059.82813 349.5968628 3912.434326 357.2586975 946589 358.2620544 15523.71191 END IONS BEGIN IONS SPECTRUMID=1274 NAME=9S-HODE-d4 (LMFA02000231) SMILES=C(CCCCCCC[C@]([2H])(O)/C(/[2H])=C/C(/[2H])=C(/[2H])\CCCCC)(=O)O FORMULA=C18H28D4O3 INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1/i6D,8D,14D,17D ADDUCT=[M-H]- PEPMASS=299.2530 COLLISION_ENERGY=30 RTINSECONDS=20.19 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=76 52.70809555 2806.929932 54.42654037 3104.941895 54.95357132 2856.421387 58.0404892 3544.965576 59.0134697 125849.3828 59.5585556 2849.361084 60.39775467 2815.466064 60.64850235 2849.48877 61.84726334 2881.825195 64.45209503 3207.708008 66.58070374 3076.775635 67.04158783 2636.893555 67.44173431 2968.333008 69.50093842 2891.28125 69.75766754 2970.618896 73.06274414 3578.493652 73.91287231 3786.217285 76.12885284 3156.060303 82.15818787 2730.804688 82.28209686 3097.897461 90.23087311 2928.746094 91.2505722 3119.745605 94.09580994 3260.712402 98.40045929 2826.719238 100.0878143 6522.375977 115.4471741 2808.078857 115.4889526 4446.754395 126.1368179 3029.72876 131.1271362 3135.580078 133.3680267 2798.448242 136.5949707 2854.144043 144.1471252 3638.541748 157.8358002 3592.964355 160.3639984 2972.545166 167.397583 2991.101074 168.8162079 2771.740967 172.1090088 436073.875 173.1123962 9183.796875 174.9924622 79185.39844 177.644104 3035.498779 198.1580658 9815.751953 198.3661804 2930.260254 201.9181213 4647.162598 205.3135223 2913.486572 205.8301392 5894.45459 217.0031128 398345.5938 218.0066376 13362.88965 225.0098877 2893.575928 229.0884399 2878.763672 230.1367493 3054.477539 231.0058899 2898.119873 232.6724548 2760.749268 232.9842224 3232.693604 237.2524872 6353.929688 238.9936218 9189.740234 250.9936371 3989.592041 255.2631226 3136.416992 259.0006104 7157.047852 263.2320557 3583.151611 266.9793396 2813.197998 267.9146118 3209.651123 278.9868164 12846.49316 279.0062561 6074.503418 279.747467 3342.571045 280.2362671 217735.375 281.2425537 594056.9375 282.2461243 14561.3125 284.6960449 2778.951416 294.3694458 2886.471191 298.9763489 6778.60791 298.9944458 12106.86035 299.1630554 40074.98438 299.2530518 584914.5 300.21521 3220.557861 300.2564087 10731.90723 304.3014832 3029.889648 END IONS BEGIN IONS SPECTRUMID=1276 NAME=PGB2-d4 (LMFA03010251) SMILES=C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H26D4O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=337.2322 COLLISION_ENERGY=30 RTINSECONDS=12.49 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=90 52.5876236 1253.841187 54.53344345 1366.368896 57.03414536 3003.463867 57.39292908 1321.447388 59.01350021 7584.963379 59.18989182 1384.165649 60.05169678 1365.211792 68.34977722 1474.694092 81.89297485 1534.57019 91.24441528 1722.824585 91.36650085 1239.600098 102.2942352 1661.496948 102.2960358 1746.043335 109.0658188 3604.097656 110.072113 17796.43359 111.078476 12040.93262 111.0814285 4207.923828 113.0971832 69893.85156 114.1035004 2294.922119 115.4820099 1955.821289 118.8581848 1340.822266 122.0722961 2691.219482 123.0785065 2429.474365 123.0812302 1616.203003 132.4524841 1342.479248 134.9895782 1422.05249 135.8278503 1326.866943 137.0939636 1817.696167 137.0969849 2076.579102 139.1096649 3092.456543 163.1128387 4307.792969 166.1313629 1653.803589 167.1379395 19683.61133 169.2463379 1308.810913 174.9316559 1514.647217 179.0147858 1459.14563 179.1379852 107367.4688 186.1051178 1769.46106 187.1277618 9275.558594 189.1434631 5884.74707 193.0081329 2499.985107 193.1534576 3589.240967 195.1692505 18361.60156 199.1277771 6028.599121 204.1156158 20652.94727 205.3000793 1614.999634 206.1312103 28674.26563 207.1392822 2087.403564 210.1215057 1917.213623 211.1278229 40908.38672 213.0144806 2538.221924 213.1435242 11578.29688 215.0517731 1580.684082 221.1484833 11764.9834 222.4455566 1449.950073 223.1278687 8707.991211 225.143631 8832.828125 232.9841919 2120.397705 236.7588043 2571.984131 237.1434631 1948.905762 237.183548 2051.403564 239.1592255 130426.9063 240.162735 1780.863281 241.5807343 1470.375977 243.1904755 1804.325439 248.9957581 2483.729004 255.2331085 2151.139404 256.4555969 1631.606934 256.9845886 10524.20313 265.6900024 1339.781616 268.9847412 2514.774902 275.2319031 19933.36133 276.9907227 9569.922852 284.9591064 1435.399414 288.9910583 2596.302246 293.2424316 7388.710449 294.9390869 3419.194336 295.2217407 5692.680176 296.9792175 4032.396729 296.9971924 4924.183594 301.2111816 6362.969238 306.9823303 1622.321899 316.9847717 5427.373047 317.0039368 2350.193848 319.2217407 86355.25 336.9920959 4454.888184 337.0098572 1673.86438 337.2066345 5238.394531 337.2324524 221870.3125 338.2365112 2300.472168 END IONS BEGIN IONS SPECTRUMID=1277 NAME=PGF2alpha-d4 (LMFA03010006) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H30D4O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=357.2585 COLLISION_ENERGY=30 RTINSECONDS=9.04 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=107 52.26103592 3310.017578 52.42562866 2812.908936 55.37841034 2756.243164 57.26797485 3343.120605 59.0134964 14678.48438 60.01979446 5262.868164 61.47292328 3428.780518 61.62530518 3323.522949 62.63227463 2828.654053 63.43036652 2937.147217 63.51844788 3166.887207 67.04138947 4076.720703 68.66410828 2756.428467 69.82795715 2928.567383 70.04058838 3616.02002 70.74382782 2993.925293 71.01361084 11939.83105 72.70070648 3134.474121 72.77833557 3120.078857 74.72137451 2880.281494 80.44873047 3039.408936 82.70153809 2716.36377 83.05008698 5249.931641 91.2502594 3848.163818 93.34923553 2836.724609 99.08166504 7229.504395 101.5189819 2741.214844 102.3018494 3691.987549 107.7158508 3554.725342 109.1368408 3115.678223 112.0878525 14950.01172 113.0940628 10594.13086 113.0970993 9535.71582 116.8975143 6116.473145 119.5856247 2936.245605 121.0470657 3534.601318 127.4186478 3217.816895 129.9143524 2956.598877 133.4471283 3113.434082 136.6811218 3290.904053 138.1035156 4268.145996 139.1051636 3289.53418 139.1097412 5809.640137 159.9349823 3184.859375 168.1474457 4743.943848 169.153595 35816.29688 174.9407654 3033.702637 175.1277771 55955.28516 176.1521606 3945.879883 177.1586151 13376.7373 185.1486053 23918.25586 192.9586334 12181.45703 193.159317 3196.861572 194.1660461 13434.53613 195.1327667 9429.006836 195.1690369 11436.26758 195.1730347 8065.404785 197.1485596 108581.6328 203.1383972 3892.590576 203.1773987 5196.729492 204.2507629 2989.75 211.1645203 3027.095947 212.1766815 4900.27002 213.1435394 82939.40625 213.1828766 4126.751465 217.0027924 5436.383789 220.1422119 5612.575195 220.1817322 5362.61377 221.1487427 26069.52148 223.1641693 9231.683594 225.1434937 12668.2959 233.2210236 2972.828125 239.1591949 44157.54688 239.1988678 4784.071289 250.2258301 15029.80957 251.2320251 78543.20313 252.9729004 3423.168457 257.1694946 6400.17041 258.2306519 7081.102051 259.2372437 13262.09473 260.8095398 3343.147705 267.2268982 26454.96094 269.2425842 10563.85547 270.2680359 2789.797119 276.2413635 9052.194336 277.2112427 10344.69922 277.2476196 47518.89844 285.2375793 16305.16895 293.2428284 6169.147461 294.2156067 11565.03711 295.2217712 213992.1719 295.2581482 9776.080078 302.2204895 4463.39502 302.829895 3672.953613 303.2267456 41375.35938 312.2262573 31953.47461 313.2324829 417769.4063 314.2380981 5377.411621 318.5801697 3710.44458 321.2375183 60012.14844 321.975708 3295.760986 327.1559143 3600.227295 339.2477722 60702.87891 354.7254333 3257.768311 356.3971252 3102.54126 357.258728 414572.2188 358.2629089 6430.681641 END IONS BEGIN IONS SPECTRUMID=1278 NAME=Lipoxin A4-d5 (LMFA03040013) SMILES=C(/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O)=C/C=C/[C@@H](O)CCCC([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H27D5O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=356.2491 COLLISION_ENERGY=30 RTINSECONDS=10.59 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=98 57.03422546 3023.932373 59.01264572 2846.776123 59.01347351 40606.59375 61.83955002 1926.21228 64.18073273 1666.516357 68.37493896 2045.488892 69.03429413 11338.63477 71.01359558 8158.362305 71.65848541 1848.427979 72.32494354 1726.233521 73.02942657 1960.489258 73.9072876 1938.073975 81.03438568 3131.707764 83.05013275 5850.099121 85.02934265 1951.969116 90.63928986 1734.404175 91.05516052 3478.569092 91.2460022 1995.648071 93.03469086 1771.10083 93.88973999 1778.255127 95.05024719 11565.61523 96.94320679 1811.379272 97.02957153 3248.391846 97.06607056 2959.764648 99.04518127 23735.53516 101.0608063 2793.630127 104.1128616 7049.935547 104.5828247 1930.689209 106.0425491 3680.071045 107.0866394 2937.856934 109.0472565 1908.605347 109.0658188 3577.453369 113.0608292 3617.730225 115.0400391 332362.8438 116.8973846 3604.49585 117.0709305 11331.2207 118.1285248 12084.38184 119.0501022 2363.107666 121.0658951 2740.612793 123.0818481 2127.259766 133.065979 9391.290039 133.4680328 1878.861572 135.0815887 85267.99219 136.0847473 2115.906982 139.0764618 2210.453369 140.5398712 1965.782349 143.0349426 7475.657227 143.0712585 4305.117188 143.561142 2067.597656 144.0427704 23035.43164 144.1442566 11849.89063 145.0506592 6005.455566 147.0818329 3733.203125 148.6131744 1994.260742 149.8010101 2069.37085 150.8299561 2227.032715 151.8729401 2185.790283 154.1649933 3576.220459 165.4508057 2033.296509 165.5908813 2022.276123 166.1651154 2777.160645 168.1805878 6855.175781 169.0871124 5218.37793 170.1599731 3803.555664 175.1129608 1931.113159 178.1652374 2576.167236 179.7454529 1734.255981 180.1804504 4680.410645 181.1304016 1874.856079 184.1752319 3776.193604 189.128479 14759.05957 192.9585114 7112.617676 193.0868225 3100.871338 194.1962128 9451.894531 196.1753845 2152.223389 204.1805878 13693.31055 207.1390076 3098.646484 215.1076202 3051.054688 218.6645203 1951.800415 219.1026001 3548.242188 222.1912842 201564.2656 223.0610199 2091.905518 223.1947174 2522.451416 233.1184998 5346.651367 237.6298523 2112.838379 240.2019806 65020.80859 250.986145 2008.095093 251.2455292 2143.316406 258.227417 2686.263916 271.7545166 2029.070313 276.2382202 24107.65625 294.2488403 12571.30859 309.9886169 2167.452393 312.2593384 5272.508789 320.2282104 4464.65332 338.2398071 2593.554688 338.7704468 2031.993408 356.2492676 5705.04248 END IONS BEGIN IONS SPECTRUMID=1290 NAME=ent-9-epi-9-F1t-PhytoP (LMFA02030016) SMILES=C(CCCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=30 RTINSECONDS=5.42 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=62 58.01050949 1240.602295 58.6384201 1212.226318 58.85730743 1257.199219 59.01340485 3173.829346 61.54013062 1299.206421 62.16315079 1225.760376 71.01358795 1640.776978 71.04994965 1637.865479 71.83075714 1307.446655 76.04682159 1234.468994 81.90305328 2076.98584 85.07739258 1210.509399 89.08979797 1451.859619 91.25544739 1626.847534 91.78971863 1482.80896 102.3079224 1538.052002 111.0814514 13766.33105 115.494751 2115.509277 117.9360046 1409.295776 119.0865021 36477.65234 119.1778641 1469.632568 121.1021423 2890.775879 125.0969543 1876.929932 127.867836 1418.270264 134.5462036 1281.845825 137.0970917 32696.47852 148.4275513 1451.343628 171.1025391 191792.2344 172.1057739 1673.004272 181.1232758 2204.72998 185.1180725 2391.434326 201.1655731 1327.365967 203.9723358 1836.210938 207.9131317 2756.194336 220.8104248 1411.588257 221.1902313 1909.957642 223.61586 1407.428589 229.1960449 4488.750488 235.1703644 3755.682617 237.1858673 21867.75 247.170105 13740.0332 247.206131 2406.554932 255.1965637 3095.049316 263.2012329 9316.506836 264.3460693 1473.625244 265.1808472 110252.8906 265.2169495 3660.836182 266.1838684 2051.713379 273.1860046 170975.3906 274.1898193 1850.964966 282.969574 1422.203613 283.1913757 310810.5313 284.1949158 3405.729004 291.1965637 109508.1016 292.1998596 3066.045654 300.4670715 1367.615723 302.8323669 2923.656738 309.2070923 136965.8125 310.2104797 1855.871338 327.2175598 559229.4375 328.221344 7962.268555 347.0795898 1407.449341 END IONS BEGIN IONS SPECTRUMID=1279 NAME=Resolvin D1-d5 (LMFA04030017) SMILES=C(CC/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\C([2H])([2H])C([2H])([2H])[2H])(=O)O FORMULA=C22H27D5O5 INCHI=InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=380.2491 COLLISION_ENERGY=30 RTINSECONDS=10.7 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=72 52.84733582 814.0683594 54.23664856 834.4857788 58.79590225 904.8129272 59.01266479 1631.309448 59.0134697 20500.26758 62.50816345 900.3848877 63.92630386 898.4732056 64.7583313 789.3201294 65.18916321 866.2642212 68.21789551 829.5137939 69.0343399 10762.22363 72.55695343 883.3157959 81.88831329 1031.431396 84.33633423 859.0826416 85.02934265 1280.416504 85.78826904 934.2415161 91.0553894 1162.731934 91.23957825 1521.557983 93.03451538 2030.925781 95.05012512 1703.9646 95.77909088 777.770813 97.06587982 10002.50195 101.4021683 913.031311 102.0971985 1838.951294 102.2889862 1540.330322 105.479538 929.2769775 106.0423508 3200.582764 107.0503235 1588.153442 108.7462006 885.8306885 109.0659027 3117.67041 113.0608215 3655.596436 115.4740601 1324.523804 116.1129379 4948.728516 117.0709381 2784.909668 119.0500946 6611.518555 121.0658646 45813.87891 122.3458862 897.9469604 123.0450668 2103.218994 126.1337128 2969.056396 126.3684998 1035.098022 132.2719116 866.2666626 133.065918 3986.129639 134.073822 1106.184204 135.0815582 38923.69141 141.0557404 82382.20313 142.12854 4203.904785 145.065979 3929.845215 163.0764771 13703.02832 164.1493073 2876.005615 164.412796 868.4967651 166.4089661 899.2578125 169.93396 915.5532227 174.9202271 998.2490234 174.9925079 5941.41748 175.076355 2095.157227 176.1493073 4081.663818 185.0819702 1104.550659 190.1652679 1144.361938 192.7664032 923.7680664 194.1597443 2877.502441 202.1649323 1526.65332 202.3337097 1282.443115 217.0031128 126705.5781 220.1756134 96470.78906 220.1819611 1929.167603 238.1862793 25342.32813 246.1498871 1061.645142 271.2666016 822.1188965 307.2990112 931.9050903 316.9327393 1525.203369 320.9825134 900.4390259 338.9977722 999.6514893 END IONS BEGIN IONS SPECTRUMID=1280 NAME=Resolvin D2-d5 (LMFA04030020) SMILES=C(CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\C([2H])([2H])C([2H])([2H])[2H])(=O)O FORMULA=C22H28D5O5 INCHI=InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=380.2491 COLLISION_ENERGY=30 RTINSECONDS=9.93 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=102 51.63598251 3020.300537 52.49407578 2377.286133 56.82393646 2882.950928 57.03419495 13178.04688 59.01265717 2876.806641 59.01347733 55218.58594 61.78131485 2726.992676 67.04025269 2827.987305 69.0332489 3325.605469 69.03432465 64946.87891 69.91529846 2630.108154 71.0136795 3449.740723 72.89421082 2708.728271 74.36234283 2790.120605 79.15717316 2712.145264 83.05008698 11399.59961 91.05522919 4139.130859 91.24865723 3864.318115 93.03456879 2612.886475 93.19432068 2629.234131 95.0502243 23601.83984 97.02957153 3464.48291 97.065979 16720.98047 97.39352417 2738.372314 99.22969818 3066.404053 101.212677 2546.534912 102.2991333 3539.26123 107.0865936 10443.49414 108.0580139 7982.762695 109.0659409 19437.05664 110.1750336 3014.28833 111.0815277 4481.420898 112.05233 2484.668213 112.7932968 2884.029053 113.0608749 81583.11719 114.1766129 2436.657959 115.4857178 3960.473877 116.1127625 2718.953613 116.3356857 2539.285645 116.9643631 2438.560547 117.0672379 2505.583008 119.0502243 8606.167969 119.0866547 15523.9248 121.0659332 13183.86426 123.0814972 5014.401367 128.8628998 2911.260254 129.7702179 2717.721924 132.1079254 6122.336426 133.1021423 13943.34375 134.0737457 4815.817383 135.0815735 24114.43555 137.097168 8621.503906 138.4752197 3128.493164 141.0557556 91030.10938 144.1078491 3672.41333 146.1235504 20301.87695 147.081665 11917.29102 149.0971832 27139.38281 150.8403473 2813.274414 154.7893677 2527.037354 158.123291 3690.999756 159.1178894 16192.00488 161.097229 15835.0791 163.0765991 3435.757568 163.1128082 5755.817871 164.1229553 2805.145752 168.1441803 3314.424805 174.1048889 2917.56958 174.9384613 2999.614014 174.9923401 4110.098145 175.0764771 244191.8594 175.1130524 3521.214111 178.6988678 2614.75415 179.1075592 6449.245605 180.9578705 2960.975098 183.1025848 4610.254883 187.112915 4309.084961 187.1493378 6347.919434 189.1286774 9296.274414 191.3505707 2723.705078 194.1600037 3377.162598 195.6001282 3554.468506 197.1336517 9501.53418 202.1648865 4552.257324 203.1441498 18673.30469 204.1806488 11286.94238 207.1027069 4759.836426 215.1442719 47494.625 217.0031281 102182.7813 220.1756134 6804.661133 231.1390686 3629.535889 231.9473724 3181.605957 233.1185608 3413.778076 238.1856384 5046.245605 246.2603149 3006.039307 247.4207764 3392.654541 259.1341553 13969.73633 270.1261597 2774.799561 277.1445313 9518.03125 300.2382507 6550.80957 302.839386 3760.525635 380.2490845 9426.083984 END IONS BEGIN IONS SPECTRUMID=1281 NAME=20-HETE-d6 (LMFA03060082) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])CCO FORMULA=C20H26D6O3 INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-/i11D2,13D2,15D2 ADDUCT=[M-H]- PEPMASS=325.2655 COLLISION_ENERGY=30 RTINSECONDS=18.8 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=83 51.54051971 2626.348389 51.68398666 2242.822754 57.90717316 2499.973389 59.01348495 35935.21094 63.95306396 2482.479004 66.93839264 2420.670898 68.14794159 2174.24707 70.33511353 2277.648682 71.01366425 5548.566895 73.48442841 2466.846191 74.40322876 2356.268799 75.56630707 2316.012207 77.79750824 2604.910645 77.93292999 2277.921875 81.5050354 2225.769775 85.80788422 2517.840576 86.26811981 2229.835693 86.5039444 2266.942139 92.73956299 3394.968994 99.08159637 5501.493164 102.2915115 2550.509521 107.0867157 5924.679688 121.1022491 5349.797363 128.2504425 2459.655273 128.9213409 2462.618652 131.1349182 3065.187012 135.1179047 6634.368164 135.2114105 2633.495605 145.1505127 2682.801025 145.9445648 2499.675781 149.1302948 2728.731934 149.1334991 3756.422852 154.3910828 2198.838135 159.1662292 4032.955566 161.0106354 13083.42285 177.0922089 6529.891113 191.108017 3776.285645 192.1157074 5029.300781 197.2182465 5714.541504 205.293457 2782.739014 209.2185211 3825.097412 223.2331696 2573.731689 225.0767212 3009.389648 225.2135773 3150.487061 234.4248047 2787.510254 240.9899445 2955.241943 244.9845581 3404.09668 249.186203 27357.7207 251.2290344 5171.984375 251.2651672 18281.94336 253.2446594 3995.920166 256.9845276 3836.307373 262.2599487 2938.055664 263.2652283 11162.89746 264.9905701 5291.960449 265.0093689 5091.687012 268.0954285 5776.150879 277.2447815 3990.183105 279.2602539 33475.02734 281.2759094 72593.34375 284.9794922 7317.649902 284.995636 4024.789795 295.2550659 51898.78906 297.2706604 6490.174805 302.8288269 2625.433594 303.5608826 2806.790527 304.984314 9207.332031 305.0029297 3865.922119 305.0220032 2978.806152 305.2424011 5445.433594 306.2490234 35437.36328 307.2551575 64222.125 311.2611389 2750.962402 323.2502747 9138.117188 324.9912109 7083.137695 325.0106506 2461.580566 325.1480713 3160.437256 325.1845093 188058.5469 325.2657471 471125.625 326.1878052 4187.249512 326.269043 6801.756348 339.2948914 2247.229248 340.7509155 2438.738525 END IONS BEGIN IONS SPECTRUMID=1282 NAME=12S-HETE-d8 (LMFA03060081) SMILES=C(/[2H])(\CCCC(=O)O)=C(/[2H])\C/C(/[2H])=C(/[2H])\C=C(/[2H])\[C@@]([2H])(O)C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1/i7D,8D,9D,10D,11D,13D,17D,19D ADDUCT=[M-H]- PEPMASS=327.2781 COLLISION_ENERGY=30 RTINSECONDS=21.65 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=89 50.18493652 1411.481934 52.34534073 1700.339355 54.91409302 1437.452393 54.97271347 1470.310303 55.26563644 1347.635254 57.6337738 1463.68689 58.16924667 1572.539917 58.60521317 1502.853882 58.73649216 1437.59082 58.85792542 1659.166016 59.01272964 2438.696533 59.01350784 22161.76953 59.9921875 1654.68811 60.01977921 2879.209473 61.48211288 1667.477661 65.02591705 1768.769287 66.26078796 1417.950439 70.07384491 1457.783691 71.04804993 1560.342896 74.08335114 1386.998413 82.36688232 1561.362183 91.23992157 2035.080811 97.52679443 1516.444702 99.08138275 1585.96167 102.290123 1467.768677 108.5951538 1524.696655 111.111702 1703.258179 112.1177979 1779.75769 115.4739685 2501.034668 115.79702 1420.484131 128.5480194 1526.246582 131.3839417 1980.970337 134.1579437 1455.569092 134.8648529 1520.848267 134.8979492 1443.092773 139.8557129 1515.00647 139.9628906 1407.127319 140.149292 19960.49805 142.1316833 8067.037598 148.5187988 1725.330078 156.1472473 1911.276001 159.3897858 1603.840698 163.0081482 1679.051514 165.7415314 1422.17395 168.1441498 6474.584961 168.180603 1680.883911 169.1504822 5201.520508 180.9407349 1373.078857 181.1168823 1750.819702 183.1327972 4072.847412 184.1391907 85532.84375 209.2183838 2252.857422 210.2244568 6001.900879 211.2307892 3021.24585 212.1340179 5102.008301 213.1416016 3687.453125 214.1483459 7752.351074 226.9211731 2805.421875 228.9180603 2901.420654 234.4436646 1427.31665 236.2405243 2226.035645 237.2460785 2620.061768 238.9936676 2324.086914 240.9892273 2167.760498 242.9862976 10585.04883 246.1382904 1481.908325 246.9821777 3944.599365 246.9992676 2527.401367 264.2715759 16913.37695 265.2780457 35040.11719 266.9875183 5941.928711 267.0054932 5713.768555 278.9859314 1936.548706 283.2883606 5486.366211 286.9946289 4648.524902 287.0115662 3497.403564 298.2606201 1537.276978 306.9815063 11176.76172 307.0007324 5026.500488 307.0191345 2335.12085 308.2611084 12638.52344 309.2677917 34678.74219 326.9875793 7437.929688 327.0069885 5357.51123 327.1637573 2362.37207 327.1802673 8160.146484 327.1907959 3926.185303 327.2782898 45344.51953 328.334259 1732.401489 END IONS BEGIN IONS SPECTRUMID=1283 NAME=15S-HETE-d8 (LMFA03060080) SMILES=C(O)(=O)CCC/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C=C(/[2H])\[C@@]([2H])(O)CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1/i4D,5D,8D,9D,10D,11D,17D,19D ADDUCT=[M-H]- PEPMASS=327.2781 COLLISION_ENERGY=30 RTINSECONDS=22.18 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=85 56.44459915 2785.496826 57.97005463 2418.846191 59.01348114 38626.75 60.01975632 3962.980225 62.02204514 2683.665771 63.82393265 2294.990967 64.45874023 2335.44165 65.79724884 2630.16626 66.66104889 2573.125732 67.03497314 3058.547852 69.99787903 2563.960693 71.01357269 3191.07251 76.18087769 2434.079834 77.8833313 2512.946777 84.75469971 2658.464111 86.49745941 2542.486816 91.2442627 2337.735352 100.0878067 10975.48438 102.2877121 3126.465576 106.6468735 2263.197266 109.5756226 2414.631592 110.1055679 2556.928223 111.0783844 2633.527832 111.111702 3157.327393 112.5683899 2356.115479 113.097168 4672.835449 114.1034241 15990.86035 115.1098175 16302.72363 115.4776077 4330.837891 116.1160278 4170.723145 123.9590378 2638.385254 124.1210861 4684.559082 125.1274643 11421.41211 126.1336975 5214.257813 126.9535294 2955.055176 127.1399612 11495.74023 128.1464539 3882.547607 130.4100952 2878.501953 131.3846741 2742.938721 131.3872986 2900.491699 141.1253357 2989.89209 141.1288757 2749.85791 146.4949341 2652.063965 148.3480072 2623.85376 148.5745087 2918.11499 151.9285126 2643.656982 154.1617126 6058.505371 154.164978 3567.231445 156.5285797 2529.635742 158.4594116 2632.593994 158.7369537 2611.421143 159.1372681 2992.990234 173.888443 2598.557861 181.1869965 3268.177246 182.1932678 78144.10156 195.1560059 3016.656982 209.2182617 10047.61523 210.2248077 6868.26416 226.1832886 87948.25781 228.9183197 3307.600098 229.2048645 3187.465332 229.9553528 3923.065186 242.9865112 10238.24121 259.4303284 2505.966064 264.2718201 47766.97656 265.2779541 48389.11328 266.9880981 7333.896973 267.0055542 3431.222656 277.1239929 3092.254639 278.986145 3150.784668 283.2884521 17474.35938 287.0122681 5707.642578 293.0113525 2587.748779 306.9814148 8723.683594 307.0007935 4480.570313 307.2546387 3454.681396 308.2615051 60814.06641 309.2678223 79373.25781 326.9879456 8572.851563 327.0072327 3671.05127 327.1807251 4642.876953 327.1915894 3481.999756 327.2784119 75792.78125 329.2811279 3131.54248 343.0294495 2812.401123 END IONS BEGIN IONS SPECTRUMID=1284 NAME=5S-HETE-d8 (LMFA03060005) SMILES=C(O)(=O)CCC[C@]([2H])(O)/C(/[2H])=C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1/i6D,7D,9D,10D,12D,13D,16D,19D ADDUCT=[M-H]- PEPMASS=327.2781 COLLISION_ENERGY=30 RTINSECONDS=22.18 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=79 51.06775665 1449.420532 58.04040909 2653.760742 59.01276779 5132.216797 59.01348877 70498.69531 59.04681015 3422.265137 60.40070343 1622.079102 71.01358795 6178.053711 71.25469208 1826.704956 73.51121521 1580.88855 90.69604492 1420.778198 92.04686737 1529.297363 92.37579346 1516.559448 94.20652771 1631.412354 97.97667694 1423.276245 99.25124359 1479.916992 115.0400314 5628.983398 116.0463562 236252.0313 117.0496826 7958.296875 117.0524445 1952.658325 124.886528 1522.199341 126.1267319 1796.353638 126.5625305 1559.753662 130.0621643 1938.135498 131.0682526 3652.874023 132.5086823 1715.33252 134.1677551 1619.747192 134.7907104 1464.917969 141.9068756 1801.515991 148.4270172 1697.795776 165.8766785 1787.67395 168.1811829 1922.678467 170.3152008 1613.174927 183.2022705 3879.946045 205.1598053 2236.751953 208.211853 2481.525635 209.2184448 17858.5293 210.224823 32251.22461 226.921463 2905.115723 228.918808 1970.960938 238.9937439 2395.984375 239.8044128 1991.102295 240.9899597 1839.744995 242.9862518 12127.23047 246.9823151 1655.669922 246.9987946 2074.651367 250.4944763 1575.594604 258.9999084 2639.923828 261.337616 1843.310791 264.271698 21998.35742 265.2780762 33357.25 265.9273682 1440.566284 266.9767456 1423.89978 266.9883118 8941.381836 267.0062256 4243.49707 274.9846191 1455.877686 278.9864807 2925.557373 283.1129456 3317.958984 283.2884827 2751.166016 285.1009216 1610.92749 286.9945374 4308.175781 287.0119934 5644.680664 299.9046326 1606.864746 306.9812622 12360.33105 307.0007629 5666.041504 307.0184021 3249.396484 307.255127 2317.648682 308.2614441 21139.86523 309.2677307 32708.15039 309.9694824 1864.841309 326.9870605 14347.82422 327.0071716 4071.276611 327.0263977 2377.168945 327.1803894 10709.24219 327.1905212 6432.958984 327.2189026 1824.315796 327.2545471 2049.54248 327.2782593 38409.44141 343.2310486 1663.403687 347.7085571 1478.80127 END IONS BEGIN IONS SPECTRUMID=1325 NAME=5alpha-pregnane-3,20-dione (LMST02030170) SMILES=C1C[C@]2(C)[C@@H](C(=O)C)CC[C@@]2([H])[C@]2([H])CC[C@@]3([H])CC(CC[C@]3(C)[C@]21[H])=O FORMULA=C21H32O2 INCHI=InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1 ADDUCT=[M.]+ PEPMASS=374.0000 COLLISION_ENERGY=N/A RTINSECONDS=15.27 CHARGE=1 SOURCE_INSTRUMENT=Thermo Quantum triple quarupole MS interfaced with Trace GC Ultra (Thermo) ION_SOURCE=EI IONMODE=Positive PI=Ruth Andrew Num peaks=161 179.5773866 9621.61875 180.6915731 17075.01172 181.555683 4761.155176 184.0052605 6963.441602 185.8554015 17785.42266 187.2741569 12286.23008 188.8831815 5178.125293 190.0810399 12970.74277 191.8412692 5009.953223 197.9423197 18569.30586 200.9793501 11195.91836 202.5474679 1864.663232 205.072818 3007.26167 208.8905785 28678.13623 210.5239531 26561.65527 213.1635081 1458.110156 214.6462748 3566.580664 217.0983135 9125.064551 219.2503381 6362.194141 220.9629274 8703.214844 222.8829149 2142.358545 223.6398983 1959.089844 225.6025972 7734.07002 226.6125525 18805.72949 228.6452839 10553.46055 229.3878804 2028.690137 234.0618398 4769.692334 235.4390988 9909.025586 236.6245281 17965.97214 239.5909576 1221.615137 240.1819367 1961.81582 242.5476216 9200.113672 245.0365542 2716.885645 246.8699141 15403.78975 248.1417468 10373.47734 250.3401573 9317.049902 251.0937024 3540.759766 254.9690529 42267.52852 256.1460571 6511.5375 259.1302029 5986.894922 260.1276852 625.9957031 261.2970108 12230.69844 264.348859 6847.311475 266.6216098 9360.093359 270.7509965 26785.36758 273.2893743 6345.092773 273.937387 9454.759961 276.7756323 11863.37629 280.0325391 296.2905273 281.1454943 8562.536914 285.576973 5989.512793 287.5040626 19077.26362 289.3571207 3479.252441 290.7892741 8621.331445 292.8245184 9003.190381 294.8990479 4582.987134 297.0618391 1998.296606 299.0987917 561.8910645 302.0532775 2340.527026 303.1327489 2108.027881 304.1545194 499.2462402 306.1384772 4657.575 309.6849578 818.0349121 311.2998482 1411.343408 312.0584581 12229.02388 318.1813413 3737.602734 319.5549907 8603.923047 320.8362732 1521.003613 321.4926278 7450.326611 322.9160987 2005.846582 329.2773159 14513.97549 331.1206854 3469.145996 333.3270519 13354.76309 336.2780154 10782.19277 339.0540906 1807.610449 340.2755909 228.581543 341.6192811 1552.50791 344.1039903 2947.40332 345.1413956 1294.363916 346.9437338 2699.020581 348.1292581 458.4641142 349.056068 6833.005713 350.6134257 4236.293677 353.4178861 3479.526208 354.9800745 1791.224585 356.7824331 9947.000928 359.4906663 4816.428076 361.1704536 4021.392188 363.6026388 1930.626563 364.8445761 357.2911621 365.3812184 3017.933154 367.6794475 362.1570801 368.5193276 3473.696756 369.3360416 1184.038806 370.1858199 74.86855469 371.4136056 6993.274219 372.14151 2951.10625 374.5211977 5464.072705 380.3060122 1121.073291 382.7647027 5295.29624 383.4158661 2212.70965 384.758434 5528.746631 387.8212565 458.8006836 390.2847165 18687.82598 394.7919587 7769.025879 395.4243878 1202.574536 396.8804776 3413.945328 398.1826008 2068.711261 401.0063664 4264.351758 402.4427801 10450.37437 403.5218135 9254.475098 405.0578062 7491.803906 406.3486412 11847.28218 408.1372905 2442.191577 409.0301257 3068.898828 410.0203259 6036.213171 411.2551734 6163.158447 413.2392728 566.2421936 413.7414246 554.6994629 415.9002226 2523.117285 416.6572871 4618.906382 417.3509505 1609.004419 418.7275655 3991.419727 421.7012086 3739.978604 423.5885467 2018.957753 426.6664609 1638.257275 427.898124 3702.560815 429.4073994 742.3390259 431.5193136 19764.52588 432.3331387 1187.04425 432.9738973 6699.33938 433.6050909 3660.323438 434.9352839 14898.80479 436.3880715 10126.62947 438.2429864 7764.721094 439.2048592 698.7789063 440.4925289 8319.636523 442.2886807 6021.573096 444.2192631 600.2508545 446.2103274 1165.53645 446.8647091 4427.428394 453.5657348 1869.460413 454.4972373 5396.212219 455.2122615 165.6411133 457.3393317 2153.04693 458.2387953 3017.495361 459.8037653 1941.60957 460.5829283 958.1433228 462.8003027 6672.404468 463.8230043 5060.663977 465.2165854 2046.388897 466.1262699 3083.231384 469.5520511 9169.310693 471.3021857 5838.350369 473.4472681 5139.559167 475.4320127 4094.821378 478.1571091 2653.067517 479.4352128 2725.208411 480.2514792 481.2842224 482.5852012 3163.732825 483.9874771 3622.055455 END IONS BEGIN IONS SPECTRUMID=1326 NAME=5beta-pregnane-3,20-dione (LMST02030146) SMILES=C1C[C@]2(C)[C@@H](C(=O)C)CC[C@@]2([H])[C@]2([H])CC[C@]3([H])CC(CC[C@]3(C)[C@]21[H])=O FORMULA=C21H32O2 INCHI=InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1 ADDUCT=[M.]+ PEPMASS=374.0000 COLLISION_ENERGY=N/A RTINSECONDS=15.27 CHARGE=1 SOURCE_INSTRUMENT=Thermo Quantum triple quarupole MS interfaced with Trace GC Ultra (Thermo) ION_SOURCE=EI IONMODE=Positive PI=Ruth Andrew Num peaks=351 179.5406952 35337.975 180.2793306 237115.0338 180.971311 284762.8826 182.1198168 455345.638 183.4249261 698554.7192 184.1364226 14657.50367 185.0957083 910349.9087 186.4567508 842061.5913 187.3409559 409552.6317 188.0993686 378679.2997 188.754945 239129.7656 189.3878829 260132.6359 190.1721926 185896.6727 190.839468 195960.977 191.9313697 314332.811 193.2134862 341758.0641 194.0492293 10495.92343 194.8974009 413739.6182 195.9709679 340433.8109 197.2217412 729166.1322 198.7956332 666257.0454 200.1754851 657964.479 201.3823902 497946.7678 202.343142 562511.6291 203.6076148 269755.7301 204.3572031 139288.6863 205.1623486 192414.0958 206.2233223 336689.5797 207.2081235 235190.6952 208.0419891 120207.484 208.8521431 239559.2839 209.6034535 275123.3157 210.5603205 43911.74404 211.1850553 554372.4376 212.2624459 253738.5665 213.2238563 608713.4802 214.5305249 534557.4566 215.3785694 67008.31406 216.1784363 383278.1363 216.8819617 4517.206467 217.5920137 236747.7007 218.2095019 131091.6358 219.1088143 171417.2079 219.8010882 94774.2725 220.4988209 171027.7184 221.4459868 203380.3269 222.1342635 57682.77135 223.2682489 497691.8959 224.3015165 61517.75605 225.1495269 607875.5912 226.7149844 660870.6797 228.1843939 826715.1304 229.5683195 468950.7472 231.0408768 332629.5644 232.4868644 258669.0021 233.872044 241036.2064 235.3994344 268190.2386 236.3134174 5266.185247 237.1902877 375648.0004 238.5060944 321668.6386 239.2849335 315449.2068 239.9577075 121928.5958 240.5489313 276390.7343 241.5131683 175856.7227 242.2687169 497565.0836 243.1261937 218270.9305 244.3045735 2027899.778 245.5489206 725896.2428 246.8698908 353451.5187 247.5337324 73880.11094 248.4899912 288960.4111 249.2123016 99007.22323 250.1374243 249337.4545 250.9114279 72480.99751 251.7599478 322551.5898 252.4044342 57066.13125 253.185759 407727.2813 253.7216797 72472.75 254.3832464 344993.5108 255.0259908 252567.4338 256.2592954 657869.5839 257.8619198 607335.9508 259.3921252 538459.881 260.2825096 498309.3261 261.1295258 309708.622 261.9984289 101821.3738 262.5913969 338923.9018 263.446473 54493.41185 264.0537518 230852.6985 265.1652372 139087.3871 265.9852452 177861.383 266.6682388 119798.0878 267.412256 178222.4082 268.1891252 217660.8969 268.9752801 166688.5154 270.2443566 659644.7609 271.6052484 427416.9683 272.7554493 242065.089 273.2893677 18751.73906 274.1773135 566186.8423 275.3174898 2882094.038 276.466505 1116375.62 277.8243873 430802.5699 278.5130282 54620.81719 279.4068368 493612.37 280.1188965 54697.75625 280.7020979 357768.2303 281.2837564 125230.8167 282.0286948 171274.0642 283.1856468 616628.7555 284.4847043 421059.12 285.2428147 16963.79771 286.2023383 580631.7778 287.2504492 148823.8418 288.3141349 4767946.286 289.4479221 1447919.282 290.7774353 569052.6523 291.6155577 118350.6717 292.4068566 352331.1027 293.3022339 160830.0275 294.2214464 543715.2948 294.7493302 161102.0313 295.973065 772767.3471 297.3012518 684956.9632 298.059267 79289.16683 298.7091341 464261.2092 299.6430963 116832.5346 300.3068357 494293.2094 300.8586848 25674.09 301.4010731 526794.1063 301.9518562 87891.54785 302.8103517 334479.7504 303.3217468 44079.2875 303.9708677 276192.28 305.3469708 361568.5297 306.4868083 171509.1108 307.1459541 143053.3781 308.0056448 170547.6407 308.7880867 164254.6347 309.5214877 94800.76328 310.0375342 215330.2297 311.374988 777908.5144 312.4119644 168339.7281 313.2534931 764805.3125 314.2869059 155525.07 314.9803624 421578.6366 315.861137 49543.69736 316.3935394 260214.2703 317.1740103 73346.20155 317.8200673 217047.5696 319.2331929 280283.3268 319.8629736 36231.81406 320.5688043 177379.8436 321.6307334 95614.70724 322.1641839 143055.8726 322.9182389 43910.09532 323.6090953 188274.5324 324.7333282 125314.445 325.648094 30025.09216 326.361661 565870.5656 327.5173926 364287.8832 328.0867201 186217.5709 329.1447576 377807.4744 330.7059288 303659.8341 331.7186654 20319.10402 332.2904946 229963.2298 332.9155853 4399.904883 333.4425453 109442.5083 334.0939552 77626.02974 334.6544756 92505.83438 335.4951229 115075.6136 336.1904183 71712.47319 337.0043626 96000.59454 337.5666218 17961.75586 338.1617213 154079.612 339.0091858 11635.95859 339.6335363 120061.9319 340.2109094 50657.88047 340.7694886 31965.04919 341.604827 180304.3903 342.1935504 54406.52037 343.3739187 6334917.306 344.4971926 2151276.287 345.896255 773212.4347 346.8899918 61356.30612 347.5735748 372591.4225 348.2942583 142220.791 349.0161131 298067.483 349.814118 113221.4867 350.5258049 371772.7266 351.6121933 137244.1995 352.1439858 236206.3414 352.996075 154775.0234 353.6013087 225388.036 354.8102864 351217.8831 355.5970423 46287.62709 356.4025921 321497.3115 357.7778268 310982.4543 358.6375082 31750.6796 359.3425289 513343.5273 360.1645975 99590.33635 360.8569216 293697.168 361.7852 50787.28063 362.3365446 262264.4279 363.1288823 48280.30423 363.832854 251580.0995 364.8259851 120877.7531 365.3999967 107365.5039 366.2571407 161675.0304 367.078118 109527.21 367.7453816 172383.1095 368.7766426 137863.7879 369.5014137 147616.6832 370.4237953 104286.4654 371.1717634 137961.0711 372.1415628 158974.0991 373.1302321 103016.3917 373.804054 48559.54928 374.3837232 474395.9047 375.0023322 72740.91508 375.9018975 244278.2938 376.5604248 14307.1375 377.2897602 223315.9715 378.1334712 2294.854777 378.7687554 187576.5677 379.2925959 52405.44219 380.1951136 129466.7436 380.7589492 66824.97493 381.5490954 98155.12634 382.2277815 88683.33906 383.2216566 126928.5973 383.8036407 53249.05001 384.8754728 153276.6364 385.5367126 9990.075 386.0813169 74188.80769 387.036678 148705.0819 388.1286148 43881.00058 388.8269578 119330.6686 389.7336248 76924.92786 390.2684542 26466.10547 391.0096229 96228.8015 391.6978104 68592.5423 392.6080568 111411.2219 393.2142878 45719.75303 394.1901629 97513.83496 394.8692038 40659.60012 395.6268087 68465.64688 396.440418 74560.30988 397.3632536 63166.51037 398.1776475 76956.35488 398.9731787 47008.98767 399.6762574 41431.22132 400.2294187 30050.04885 401.0326363 60663.18579 401.6118649 44535.30156 402.8500582 108088.4834 404.0883727 49976.08402 404.6285466 4477.055794 405.1738154 83861.6266 405.7022381 24330.74219 406.3468707 35908.71706 407.3858804 88425.90817 408.329844 45138.8774 409.1971194 49029.88107 410.2387289 48524.65947 410.9203871 37341.43818 412.0107866 70677.95899 412.6709393 25198.71065 413.6795232 79576.63656 415.0656612 58404.28979 415.9438142 35024.62177 416.5193719 37920.31406 417.0409281 8633.401009 417.7533749 55214.40722 418.2707022 11552.13398 419.2330849 55284.36631 420.1587658 15388.96932 420.8411792 55560.14138 421.7724898 11356.71506 422.5331439 51154.40273 423.2714802 22388.67682 424.3004202 52084.8515 425.272301 17776.42742 426.0653577 41084.53564 426.6898311 11604.07653 427.5801805 46057.92808 428.4880365 20150.91732 429.4104004 26965.66884 430.3509056 8989.909935 430.8648514 44277.94219 432.338887 62060.07866 433.0977548 71.55927938 434.0101483 41030.32823 434.9008115 13407.14172 435.4145329 41431.1082 436.190705 14887.5421 436.8440446 33917.61094 437.5246799 13574.52578 438.1466357 31913.92039 439.3020366 99572.89451 440.5984844 18430.97821 441.2938675 29217.15095 441.81427 2004.955859 442.4429989 42707.14492 443.0910155 1188.439123 443.9081456 28811.15273 445.0566011 12052.6288 445.713384 19377.1347 446.6933489 20052.14438 447.4185376 14537.56875 447.952594 4098.673633 448.4920093 11469.34576 449.3209464 12149.54547 449.8672574 17789.26328 451.2254803 46916.46713 452.5026793 22487.37637 453.3876569 27873.7077 454.0339646 13285.14731 454.7580495 3683.173012 455.4183901 30915.73894 456.8612372 16340.58558 457.7604962 8186.654736 458.4844382 20936.33423 459.3530168 878.4794244 459.9191058 24043.49897 461.1794967 9431.194012 461.8934702 11456.96576 462.9082947 17816.02005 463.5637987 4188.32355 464.1941219 4720.174598 464.8507632 24487.84832 465.6836075 1622.298608 466.3433824 16348.07332 466.9824026 11457.08067 467.5421506 11965.0547 468.4519746 8649.408102 469.1036248 17523.76694 469.9979413 3178.71674 470.7779759 16161.5821 471.8279105 14016.72272 472.9769642 10510.65772 474.5465077 14195.4225 476.0263697 18209.11238 477.593303 12344.04483 478.7499378 10762.61758 479.3571414 270.5164633 480.2847236 11250.69486 481.3660948 4036.815651 482.2296459 9094.636761 483.1641196 11938.89367 484.429355 7351.829255 END IONS BEGIN IONS SPECTRUMID=1327 NAME=3beta-hydroxy-5alpha-pregnan-20-one (LMST02030173) SMILES=C1C[C@H](O)C[C@]2([H])CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])(C(=O)C)CC[C@]13[H] FORMULA=C21H34O2 INCHI=InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1 ADDUCT=[M.]+ PEPMASS=419.0000 COLLISION_ENERGY=N/A RTINSECONDS=17.91 CHARGE=1 SOURCE_INSTRUMENT=Thermo Quantum triple quarupole MS interfaced with Trace GC Ultra (Thermo) ION_SOURCE=EI IONMODE=Positive PI=Ruth Andrew Num peaks=287 382.4442142 18.40706109 454.3689361 377.0189399 481.3429471 635.7978271 351.8000394 676.7443929 370.1498712 714.2607422 361.4233017 859.547526 467.0876531 872.4049642 435.2044748 1265.110026 291.4259515 1578.442491 377.2309573 1594.487543 476.6799248 1689.887 325.5457516 1729.803863 394.0787094 2087.861849 484.6786745 2391.636725 356.508968 3098.14362 425.7321767 3366.608816 353.7319233 3886.601573 327.1334413 4006.543012 473.7459829 4566.6578 320.9284567 4786.756494 480.7104576 5039.555454 367.5412696 5133.757661 286.1471287 5141.653678 359.6225731 5885.823861 350.7272314 5929.528141 355.859887 6177.361499 469.5552659 6354.887495 464.5313515 6373.582454 287.6348938 6389.253136 275.5528851 6391.775271 449.2089086 6871.755914 295.8109631 7155.910688 341.113156 7251.457693 255.0933983 7261.19158 334.381607 7445.162164 480.0824294 7811.248679 278.2680096 7820.411068 355.2713333 7821.266851 441.345889 7941.539898 381.1672881 8480.184999 369.5299855 8642.327846 482.0296222 9031.370226 384.5577644 9154.575578 484.0521504 9163.024859 315.1497809 9169.296267 483.2638981 9297.96641 482.5401917 9356.121094 455.6976403 9544.726367 376.1037247 9779.614931 347.6518827 10191.2556 433.8360897 10310.40604 386.0824974 10380.7258 229.1919034 10701.54484 293.2042284 10852.23785 381.7967565 11325.94609 368.2595162 11434.98621 288.3518677 11531.52734 349.531725 11555.7186 310.6549736 11718.04785 297.1535056 11866.01095 470.1653928 11956.39226 379.3387187 11998.59442 460.3084386 12166.24583 321.5417129 12236.71349 279.2743746 12590.28478 261.9455086 12746.27109 442.9986317 12844.14138 412.7072559 13467.79907 267.2083197 13533.55321 465.2739789 13631.97772 438.3944092 13925.82813 432.4907363 14078.45633 411.0583152 14246.80509 311.3649255 14323.10962 322.1103973 14368.14619 332.0760055 14698.45534 338.1928061 14751.07338 459.6584328 15218.89452 352.7711755 15292.80684 342.3283283 15388.50326 312.2057781 15395.7582 339.9544327 15449.83733 286.9796 15635.81803 258.5849304 15736.44844 289.9941716 15833.37276 409.4803618 16646.15506 261.094981 16769.99805 477.5031751 16859.09326 436.8961694 17355.20714 479.0982507 17712.36733 292.4058136 17790.24246 453.5052361 17795.57661 474.4445296 17815.40638 371.2174236 18312.55888 362.0976736 18726.25363 365.6836433 18823.12591 326.5257583 18836.0125 452.4647734 18987.67668 403.4013692 19001.99913 296.4252878 19285.26543 343.6612477 19447.05469 475.9925976 19653.15137 218.3779207 19854.42344 427.6438274 20096.90838 472.848657 20650.05346 273.3462084 20995.95252 277.4267324 21263.20263 346.3077942 21388.7496 276.3448706 21698.66376 309.7829124 22203.08383 458.6173583 23529.5282 450.0998761 23637.58392 468.2615135 23758.01213 466.2635618 23785.93271 269.5378907 23861.80391 387.34072 23989.2335 280.0401473 24098.45547 324.7730783 24229.31363 446.4603586 24477.18118 289.0883146 24477.63547 318.9487439 24896.65684 430.0397091 25382.99059 329.6862208 25433.04097 345.1117339 25757.46445 448.3919564 25966.01384 336.7530318 26273.3112 294.818058 26496.20241 471.0573208 26595.7832 431.5366231 26682.14731 447.3717888 26942.10258 323.4687527 27363.98389 455.1497479 27697.33608 461.455964 27878.38697 305.5164336 28075.50107 428.4852218 28136.93537 234.4807137 29283.36037 303.2149368 29414.51202 181.9185479 29526.40773 442.1610818 29753.52985 333.0464335 29932.86399 437.7201147 30178.29818 262.7686877 30571.53572 266.1643701 31003.9732 214.1899398 31147.15907 360.3758458 31170.26672 180.3109371 31309.82604 443.5778666 31649.74143 439.1226791 31692.0533 430.8456045 32356.90815 335.0770131 32868.21337 364.2660711 33023.03745 304.6338307 33256.74414 444.9714763 33685.15895 429.1701561 33891.5126 435.9341871 34881.78688 456.9632 34927.55843 270.6179498 35510.93798 358.214213 35724.33972 416.6800306 36926.12816 223.4884407 37295.24844 267.7855472 37372.44878 284.3379771 37990.20317 212.4937082 38160.73438 433.0201478 38917.76472 463.315857 39346.37959 272.1921455 41412.99925 265.1693037 41430.75623 331.2060126 42094.70171 221.6728792 43200.79201 216.0212153 43359.80113 416.1324663 43467.41331 260.5221741 44216.12118 315.7425738 44966.19531 240.0584174 45731.70521 290.6911043 47474.26236 195.6212463 47758.23125 269.010712 48183.24614 440.4587747 48463.70911 372.3651597 49153.99505 434.4591809 49644.47297 274.9590546 50856.75273 226.465823 51608.24991 254.3438395 51772.18047 301.2924431 52001.2891 451.3964558 52129.87031 328.5007988 52956.90428 285.3435631 53223.31406 317.3435965 53367.20929 425.148515 55175.14643 257.8711826 55772.8135 253.1284993 56369.22569 235.10016 58487.94119 423.7787554 59974.36846 283.4597084 61072.04761 308.2830494 61477.83916 400.0489973 62081.39823 263.8200919 62574.42283 202.4968872 63218.63125 249.0772081 63536.74648 259.1938128 64029.09601 399.3847606 64089.77834 426.805839 65269.75508 242.2999001 66338.07517 251.2892542 67474.18179 411.9623116 69876.39793 250.145366 69892.83494 414.8761723 70087.59986 211.9036664 70218.42457 422.3796665 70858.74383 320.2837329 71079.75244 237.9417226 71864.58581 282.5457096 73248.44958 413.484737 73685.22812 219.967856 73908.77465 239.2750914 75005.91793 183.20964 77509.23125 299.5944177 78431.97498 410.4314967 78543.28703 236.5856666 79421.85539 219.3608002 80448.55 402.5225783 81502.1443 220.8737401 81766.85408 407.3808157 82475.75755 408.6905734 82812.51758 420.8478816 83401.34448 224.3187478 84533.09822 401.3988579 85511.89367 233.239573 86549.46773 231.7126789 87180.77667 209.6524625 87859.22656 417.9692446 93350.38145 222.8335595 99345.45022 398.2013931 102075.376 247.4323859 107081.1103 314.327835 109465.9241 203.2067146 109827.6062 256.1026038 118677.4574 210.3871788 119048.2886 396.7469982 120197.9632 192.5656438 123409.8286 227.1342368 124987.2129 246.1490544 126201.1739 281.2728899 127273.7983 298.2924591 129176.3777 395.0735348 129892.5788 228.4954547 131158.574 419.4806404 133548.464 216.7963719 133590.495 393.4478927 141298.4274 211.2220936 141717.832 391.901335 153990.7195 217.856796 154037.1095 230.2067961 157552.5235 307.2115864 161882.7147 193.9856832 166914.1751 244.5729566 169803.4245 405.8871259 172788.9817 205.6443169 180093.3789 191.7724315 180293.4078 208.6265873 202190.573 225.3647272 204542.3732 207.06397 226257.5354 204.3654388 255259.783 193.1950136 275267.0516 194.9773549 277074.9038 213.1841589 278052.1002 404.4556101 289108.1619 201.9808322 315025.1874 241.3050939 347904.6969 390.6298132 347958.3195 191.1082569 350622.6622 215.1575008 355248.1703 196.3224178 365458.3828 243.2911178 399187.0333 200.6377174 419816.9266 197.5270625 436044.5719 199.2071645 486681.2126 189.7118503 507378.6251 188.3271729 556751.5742 184.0945564 609919.7878 186.9941583 664696.4548 182.5742935 696923.2957 185.403039 711432.5855 181.0056709 742995.4883 389.5404155 781163.115 179.4860258 949169.2956 388.4308265 1901983.963 END IONS BEGIN IONS SPECTRUMID=1285 NAME=PGD2-d9 (LMFA03010256) SMILES=[C@H]1(/C=C/[C@@H](O)CC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H23D9O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1/i1D3,2D2,3D2,6D2 ADDUCT=[M-H]- PEPMASS=360.2742 COLLISION_ENERGY=30 RTINSECONDS=9.82 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=54 50.0797348 821.5958862 50.70160675 769.2529907 50.8249855 771.3668213 51.59235764 893.2285156 58.09852982 842.2402954 59.0134697 9932.69043 61.07677078 846.7807617 65.87767029 900.1882935 86.81895447 967.4700928 96.89170837 911.0537109 98.41590881 893.0494385 102.2943802 860.4477539 102.9550705 911.1901855 107.3472214 866.6767578 116.932724 865.7172852 121.0660324 2133.0625 126.9002838 897.3718872 135.081604 1206.261841 158.0738068 2172.267578 160.0892792 1366.395264 160.9911041 858.3701172 161.0970612 1391.471436 166.1209259 818.2365723 172.2303925 944.1951294 173.0972595 1166.41394 174.9925232 4870.409668 175.9959717 983.1936646 187.1130066 1567.190063 189.12854 87308.13281 190.1319885 1998.986328 194.9376984 1214.674072 201.0257874 3298.327881 202.0267487 4554.938965 202.9874268 9850.311523 203.0231171 3194.506104 211.194397 1006.79657 212.2008667 5793.273438 215.108139 1108.542603 217.0030823 35904.86328 218.006485 9050.864258 219.0076294 1380.497803 226.2166443 2423.039795 231.1028748 1934.641724 232.6089783 982.1216431 233.1183777 18628.37891 246.661026 1000.879395 252.2316895 1123.317261 263.0388794 880.1008911 280.2633667 106248.6406 281.2669373 3228.456055 298.2738037 1942.359253 306.2429199 1704.380737 324.2532043 17777.20703 342.2637939 1856.078613 END IONS BEGIN IONS SPECTRUMID=1705 NAME=(+/-)14,15-DiHETrE (LMFA03050010) SMILES=C(/C=C\C/C=C\CCCC(=O)O)/C=C\CC(O)C(O)CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=47 56.78822708 5777.986328125 57.03467941 6895.9365234375 58.00603485 27201.416015625 59.01389694 92017.7109375 59.08327484 5783.0004882813 63.22180939 5634.9975585938 68.50894165 6310.640625 73.0295105 10829.120117188 78.06736755 5788.4946289063 93.07092285 6964.4018554688 97.06596375 11358.770507812 99.08158112 103411.3203125 99.92582703 11935.693359375 100.9261169 10547.874023438 101.0971832 8984.5927734375 109.1024933 10611.565429688 109.1564178 5754.044921875 113.0970917 33409.5390625 121.1019821 7587.5043945313 127.0765381 24949.751953125 129.0921936 478113.875 133.1020813 8308.52734375 135.1180573 16901.494140625 143.1077271 36755.29296875 163.1494141 88627.5 175.1494293 35382.01953125 189.12854 39983.390625 191.1081696 6699.3330078125 191.144043 7168.849609375 193.1244049 8708.6484375 193.1599426 12019.908203125 195.138916 8579.6298828125 199.8691559 5803.7412109375 203.1807251 14446.55859375 205.1235046 19530.458984375 207.1390991 2003454.25 209.1545563 16579.228515625 219.1391144 90037.4140625 237.1497803 119274.4765625 240.593338 6025.076171875 257.2278442 81722.59375 275.2384338 16561.564453125 301.2175293 125953.2734375 319.2279663 259721.484375 335.2224731 7470.0415039063 337.2386169 4099878 338.2416992 26510.111328125 END IONS BEGIN IONS SPECTRUMID=1286 NAME=PGE2-d9 (LMFA03010257) SMILES=[C@H]1(/C=C/[C@@H](O)CC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H23D9O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1/i1D3,2D2,3D2,6D2 ADDUCT=[M-H]- PEPMASS=360.2742 COLLISION_ENERGY=30 RTINSECONDS=9.35 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=77 51.81390762 1495.806641 53.09226227 1664.668701 54.48527145 1385.460815 54.52430725 1732.870361 55.8847084 1705.970581 58.87449646 1621.277344 59.01346207 12834.7041 62.72411728 1675.590332 65.03936768 1707.138428 65.70378113 1574.565063 67.03592682 1622.822021 67.05490875 2005.716309 78.41268158 1775.261475 78.69190979 1613.043091 79.74962616 1658.653564 91.24337769 2381.564453 92.70526123 1565.617798 102.2941895 2231.564453 102.6328659 1803.012695 107.0501328 3849.707031 109.0658722 9288.12793 115.0166626 1566.986694 115.4788589 1575.031738 121.0658722 3155.918213 121.0736465 1669.625244 121.7465286 1511.417358 122.1536255 16735.32031 134.6798248 2012.276123 135.0815277 7507.136719 136.049469 1539.557983 137.0971375 2912.22168 149.5834351 1857.950439 158.0737762 1983.259766 161.0971832 2850.289307 163.1127472 8199.258789 168.514801 1898.093872 171.117981 1972.644653 174.1040802 2985.48999 174.9925995 6875.500488 175.1128387 27783.20898 176.1190338 1944.397827 183.1027527 1937.341553 184.7810516 2012.62793 189.1285553 111855.3672 190.1318665 3214.572998 191.1442108 2591.846436 197.1769409 1792.586426 200.1927185 1731.202148 200.20047 2614.622314 201.0256653 2336.766602 202.0263214 3741.115967 202.987442 6945.648438 203.0232544 2742.793457 204.2673645 1812.171631 207.102951 9811.931641 209.353714 1721.078003 212.2002411 1739.697998 215.187851 8897.30957 217.0030975 27385.70313 217.1233673 3306.769043 218.0064545 8896.62793 219.1028595 2611.83374 225.2100525 2996.749756 226.2165527 8854.475586 233.1183472 6904.67334 235.1341095 25926.3125 238.6592102 1992.956421 252.232193 2578.606445 271.5882263 1911.552979 278.2481384 2345.166748 280.2633972 298822.5 281.2668762 5668.125977 298.2737427 6161.493164 306.2432861 2150.911377 324.2532043 49059.85156 342.2637939 49115.74609 358.0536804 2034.848145 END IONS BEGIN IONS SPECTRUMID=1287 NAME=ent-16-epi-16-F1t-PhytoP (LMFA02030009) SMILES=C(CCCCCCC[C@H]1[C@H](O)C[C@H](O)[C@H]1/C=C/[C@@H](O)CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=30 RTINSECONDS=5.13 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=80 50.24269867 995.0430298 51.32813263 1101.812012 52.44268417 810.2875977 58.85309982 839.6624756 59.01337433 3340.860352 59.34952545 856.2799072 59.83558655 811.631958 61.5197525 867.9741211 62.39725113 985.4735107 64.88510895 898.5942993 68.40323639 955.6177368 71.01353455 1649.879639 71.60855865 944.7450562 81.89763641 1069.248657 85.86019897 997.5484009 91.25002289 1069.459595 91.70215607 952.8568726 97.35188293 892.9974365 100.1055679 832.0963135 102.0302124 809.1296997 102.3007126 1124.82666 102.5528717 835.098999 103.0570297 920.8710327 104.4162445 886.8599243 106.7794571 902.0470581 109.2301865 1145.18457 111.0338669 860.02771 115.7689362 1051.51123 118.8956985 1231.449219 119.4989319 937.3029175 121.9546127 1039.608154 121.9569321 1037.87439 124.9105682 1187.28833 135.531601 1046.10083 135.6255188 987.767395 150.8419037 1078.562012 174.940155 1007.362122 176.9875031 1057.349365 178.553421 1067.906006 198.5221405 894.953125 199.0557098 865.2314453 199.8590698 1019.401245 200.5940094 914.6705322 202.7733154 1094.231445 207.0531311 887.4442139 207.913208 2094.34668 221.1906433 1601.350098 223.1704407 2267.784668 225.1495514 18909.16406 225.3799133 858.4266968 225.9236755 1177.440063 229.1960602 1320.650391 233.1546173 8068.658691 235.1705627 1831.057861 237.1861267 4257.006836 244.9803162 1399.802979 245.8692169 1017.052795 247.1703186 4748.030273 247.2064972 1027.532593 251.1652679 22641.82422 255.1968384 1260.240967 263.2017822 5367.419434 263.8706055 1010.053589 265.1809082 58811.42188 265.2169495 1132.125977 269.1757813 3907.993652 271.4082642 1022.558289 273.1861267 17864.69141 282.6772461 958.0715332 282.8989868 1436.187134 283.1914368 166740.1406 284.1952209 1850.768066 287.5799866 870.2767334 291.1965332 38973.16016 302.8304138 1637.782837 302.8388367 1773.670166 305.2958069 950.2320557 309.2070618 32020.62305 327.2176208 296165.8125 328.2209167 2933.984131 END IONS BEGIN IONS SPECTRUMID=1288 NAME=ent-16-F1t-PhytoP (LMFA02030010) SMILES=C(CCCCCCC[C@H]1[C@H](O)C[C@H](O)[C@H]1/C=C/[C@H](O)CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m1/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=30 RTINSECONDS=5.32 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=62 59.01341248 2818.828857 59.43783188 1540.765015 62.53207397 1375.288208 67.03575897 1690.670044 69.84362793 1558.204712 71.01351929 4529.936523 75.42124939 1529.606323 77.79243469 1420.400269 81.89214325 1571.245483 83.51198578 1644.244995 83.85499573 1419.661621 86.70340729 1533.050781 87.5428009 1513.540405 91.24430847 1558.011719 97.85675812 1537.486084 108.1140747 1522.935181 114.4706116 1513.288452 116.3417969 1513.64209 127.1128693 2322.784668 140.0348053 1618.883911 143.5025024 1547.410522 150.8291016 2701.006348 150.9467316 2065.280029 151.112915 2109.827881 183.4432678 1620.244873 185.1184082 1622.080322 186.2491913 1868.166748 197.1545105 3578.241211 204.9356842 1545.323608 205.8489227 1536.262939 207.1755829 3632.738281 207.9134216 2249.840088 219.1388245 2485.328857 221.1908569 3622.127441 223.1704254 5388.186035 225.1496277 50145.99219 229.1957245 1594.507202 233.1548309 26406.94141 235.1703644 6683.970215 237.186203 15038.50488 244.2994385 1604.527588 247.1705933 12443.73438 247.2073669 2088.083496 251.1654053 55327.33984 255.1764832 1571.68457 255.1965942 3358.602539 259.7754822 1928.76001 263.2016907 12294.12207 265.1810303 155374.1406 266.1846313 2090.931885 269.1757813 8784.519531 273.1861877 53501.42188 283.1915894 420461.4063 284.1951294 6040.703125 291.1967468 103326.7969 309.2073059 63241.87109 309.2174683 3058.395752 312.3159485 1590.375732 325.3474426 2056.364746 327.2177734 741683.4375 328.2211609 16350.67969 330.9476318 2052.532959 END IONS BEGIN IONS SPECTRUMID=1289 NAME=ent-7(RS)-7-F2t-dihomo-IsoP (LMFA03110363) SMILES=C(CCCCCC(O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCCC)(=O)O FORMULA=C22H38O5 INCHI=InChI=1S/C22H38O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=381.2646 COLLISION_ENERGY=30 RTINSECONDS=10.31 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=79 52.62521744 3139.643066 52.92853165 3345.644775 53.17829132 2937.457275 56.47459412 3070.710938 56.98087692 2764.788086 59.01344681 22785.90234 64.49630737 2894.564697 64.6788559 2855.080566 71.01360321 4802.120117 73.15898132 2973.172852 75.96002197 3072.390137 76.31879425 3431.124512 76.37633514 2783.734131 77.46894836 3443.976563 78.59908295 2778.06665 80.21278381 2862.442139 81.89039612 2945.958252 83.05020142 4024.713867 85.18167877 2633.003174 85.21031189 3066.328613 91.24171448 3057.577393 91.35371399 2870.529297 95.05012512 2897.012695 97.06596375 20714.91602 97.16133118 2900.472656 99.95909882 3204.511719 108.0579071 3630.199951 114.9425812 2937.63916 116.2282639 3190.098145 122.6054077 3323.780029 131.3859253 2847.743896 134.8387909 2815.454346 138.5089569 2632.021484 143.0712738 274724.6563 155.1439362 4803.074707 157.0024109 2797.629395 157.0868988 14505.06445 159.7239685 2737.603516 174.9923859 15890.86523 175.1492462 7517.669434 177.1647339 10087.92188 181.0871277 8029.37793 188.4754028 2964.227051 193.159668 36449.61719 201.1649017 61040.16406 203.1806335 10739.97656 205.1596069 6007.962402 207.175293 4628.473145 217.003006 224878.4375 218.0067139 3598.572021 219.1754456 35635.11719 229.196167 12817.66504 238.0626831 3558.502197 243.6252594 3440.103271 256.7177734 2774.496826 257.2276611 6550.935059 275.2380066 15775.50977 277.2246399 2861.37793 279.1469116 3569.614014 283.2431946 32267.41211 289.2173767 7738.643555 291.2330017 36878.91406 301.2174683 29547.17969 301.2536316 19202.44336 302.8303528 5133.740234 304.3405151 3196.811279 307.227417 5175.91748 309.2432861 5343.202637 317.2486877 17906.24609 319.2278748 134852.6719 327.2330322 137737.9688 330.7070618 3310.203613 336.7079468 3428.813477 337.2385864 199452.4375 345.2434998 110307.6797 363.2542114 146915.9219 371.0986633 3012.516602 381.26474 248959.0938 383.7821655 3508.043945 END IONS BEGIN IONS SPECTRUMID=1328 NAME=LMST02020096 (LMST02020096) SMILES=[C@@]12([H])CC[C@@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](O)CC[C@@]21[H] FORMULA=C19H32O2 INCHI=InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17+,18-,19-/m0/s1 ADDUCT=[M.]+ PEPMASS=436.0000 COLLISION_ENERGY=N/A RTINSECONDS=12.69 CHARGE=1 SOURCE_INSTRUMENT=Thermo Quantum triple quarupole MS interfaced with Trace GC Ultra (Thermo) ION_SOURCE=EI IONMODE=Positive PI=Ruth Andrew Num peaks=330 179.3628345 1048245.454 179.998989 178524.8436 180.5817947 339332.3973 181.1086441 1167642.675 182.1415792 1011845.609 183.0869548 1240913.182 183.9481816 690856.7594 185.197559 5121076.078 186.2108945 1318027.227 187.1472776 3464936.771 188.3316482 2088714.958 189.3918722 1183290.096 190.2090934 980778.3375 191.0661815 815673.9091 191.6475357 395258.4709 192.6364252 950389.6764 193.2788849 64680.20625 193.8707323 654999.6524 194.4753723 369700.275 195.0555681 400083.6222 196.1783489 1944608.523 197.4785311 1224066.628 198.2086335 87996.87139 199.2153942 5659345.915 200.2262257 1899949.832 201.1947649 5798717.101 202.3509508 3669057.321 203.6388353 2260984.054 205.1396123 1393952.611 206.004114 113748.6421 206.5305863 722431.5134 207.0989847 656395.9275 207.8061472 424030.0079 208.7094696 1037993.238 209.6084625 1324099.084 210.6310721 177366.8614 211.1830464 1021959.525 212.0420182 523958.3538 213.2568661 5724393.719 214.2264019 1986747.235 215.2754167 13756158.42 216.3615844 4832568.159 217.4309293 5999680.568 218.9319402 2436587.273 220.0340507 1204848.412 220.6173184 1208382.726 221.5630818 1235512.5 222.4031919 1269126.202 223.1713441 939303.3386 223.9223463 1209189.326 225.2215275 2040333.528 226.0713508 468507.4305 227.2073975 2848250.925 228.3253449 4038940.013 229.4914089 2115915.694 230.4015728 2935952.276 231.6321414 1545232.341 233.0037088 1754329.6 233.8958344 41455.39204 234.5945945 1342654.781 235.1922971 73621.17356 236.0636469 1205665.152 236.6858156 245046.2428 237.5574025 1212018.622 238.1824356 351325.0889 239.0635136 1393439.249 239.6998676 216452.0067 240.2363566 528093.8156 241.3152974 34312593.75 242.5209038 10198137.07 243.7101187 2826575.072 245.1247521 3458337.046 246.7066622 3216855.341 248.295204 2918896.313 249.8303455 2448117.177 250.6268473 429033.6448 251.5527286 2334270.186 252.5888824 81063.93125 253.0955532 1847094.379 254.1107357 834055.5664 255.2666055 8114265.392 256.339571 17486841.21 257.4799742 6413660.217 258.6120543 2034521.975 259.12839 711173.586 259.7679923 2194216.75 260.5888684 1058259.502 261.1597133 1666653.484 262.0299566 1155753.377 262.5867701 1351480.026 263.3325153 842648.8875 263.9633611 1465876.891 264.6508919 1007909.926 265.6979394 1867345.422 266.2269592 448076.15 266.8451416 651837.6271 267.6380869 1410280.165 268.541036 979446.225 269.0984097 827717.1653 269.822998 476873.7 270.75316 1710831.168 271.5604892 54132.43389 272.2037052 1427345.382 273.1320344 98247.54954 273.7298436 1535703.375 275.2890223 1432610.983 276.7764143 1323484.092 278.1649643 1098795.832 279.4235147 901397.9274 280.4589977 551410.7813 281.1391447 348880.8489 281.9920892 944113.8026 282.9082013 95525.60898 283.5683855 766404.7875 284.5453388 233289.0572 285.405113 877059.8945 287.0696981 772062.9364 288.1144717 208795.3668 288.6993978 125308.521 289.2613765 1155807.869 289.9011536 179733.5625 290.5263514 478811.6846 291.0609741 349977.475 291.8298168 642013.8729 292.6159012 280871.8088 293.3825993 481068.7291 294.2487216 229846.2062 295.0362519 438463.8536 296.0914043 444461.9939 297.3124941 495869.5108 298.7349912 487218.8033 300.2405877 500834.7892 301.7814337 468384.1216 303.2005539 382794.5467 303.9854699 293469.3799 304.6192655 825480.8877 305.6643571 783311.0253 306.4166118 232760.2294 307.3579837 377964.9275 307.8995152 76224.13531 308.7488813 370536.676 309.4092407 85616.94375 310.1387533 236917.4729 310.8472814 141895.392 311.8317739 357552.7011 313.2016811 362000.806 314.1592308 141904.486 315.1708072 263669.9833 316.2534331 162407.1605 317.0406058 188666.5168 318.2953629 1152286.561 319.6243758 737114.4535 320.7116188 155833.6654 321.3887261 335886.1802 322.7064994 240359.8838 323.6690552 133794.1079 324.2154282 222377.7578 325.2140957 167671.9194 325.85995 101456.1469 326.5381165 102416.8594 327.0859174 153673.9285 328.0905014 176834.7765 329.0225744 111818.4313 329.6208124 183368.5314 330.2169021 66019.3978 331.3567832 7300027.333 332.4445426 2816127.114 333.5409436 1227627.861 334.1988036 361760.3863 335.059713 695712.205 335.8608662 229406.062 336.5035607 665189.0193 337.8689158 822058.1363 338.6787118 46929.41011 339.4430741 697713.5346 340.3262329 54667.53125 341.0415747 698095.7362 341.7518865 40640.49978 342.6276025 627027.3136 343.2479874 24105.12063 344.0071479 421490.6231 345.2138468 1053318.906 346.3542152 5062040.241 347.548499 2300742.705 348.8471459 1003195.092 349.495607 167256.8646 350.3546387 914664.3373 351.2157405 386974.6183 352.3581375 993938.5345 353.43669 259396.0549 354.073291 488315.8525 354.6807882 392042.7342 355.6690209 500225.7952 356.3548355 346773.1705 357.1419704 394584.7769 358.0638787 477193.4645 358.7969357 307832.8518 359.5008632 395203.3375 360.5141955 457857.4993 361.5640727 449170.8219 362.272177 200201.8074 363.1075599 385283.2428 363.7837219 218037.475 364.5607803 357601.6565 365.6749834 405291.4337 366.3296964 104051.4929 367.1790143 338049.6522 368.1972208 344628.6112 369.1486042 97175.64871 369.7339823 338615.8725 370.5719443 83312.78906 371.3373711 356740.2241 372.2175327 93579.60618 372.8481974 292651.1545 374.1698611 386427.1256 375.6550444 354077.4469 377.2180559 295049.3799 378.4614866 142395.0568 379.3456348 515081.7321 380.7967836 405844.2781 382.3838084 321988.3524 382.9534076 28749.75465 383.9298316 254327.6152 384.4391785 22977.10469 385.4219833 278001.6885 386.9987793 256758.1501 388.603745 223637.0747 389.5578003 41647.2 390.2464217 215483.2215 391.0733212 25428.77871 391.7271169 127905.3109 392.3718501 98486.0875 393.5052315 166690.7435 394.2576683 28738.44568 395.0496313 156848.6668 395.9026286 34565.28038 396.608079 140377.2677 397.9691725 187563.3641 399.1155449 62906.55884 399.8032173 126104.668 401.1920832 125562.3596 402.5202516 80524.74274 403.2914083 83584.02253 404.1943837 79358.8625 404.93535 54088.73071 405.6366332 56239.42942 406.3199457 66837.00562 407.0956138 73391.58773 408.3143516 131437.181 409.321803 48119.43745 410.0789693 87902.75608 410.9362488 28050.53125 411.8444184 100448.0689 412.9177467 78045.47399 413.7596652 25749.83594 414.3105555 64702.80486 415.3459562 73069.58561 416.0880432 13657.76563 416.8472751 78000.30576 417.4191589 11197.63828 418.2965746 60425.44126 419.0390026 5327.858777 419.7193642 84713.67922 421.4866718 1513931.623 422.7946065 460158.1402 423.715133 253745.5052 424.6510355 67369.42188 425.1713736 183695.4142 426.5261233 140065.9343 427.3495647 84726.22194 428.2796256 130515.631 428.9583707 49999.32196 429.6069705 16485.61213 430.1174102 167759.8156 431.2776648 98805.42865 432.0120699 63843.50368 433.0371509 101406.3571 433.6383816 70072.76792 434.9246805 153055.7577 436.4890916 1229569.607 437.7067014 733790.8518 439.2187194 334512.0882 440.925731 271629.7013 442.216208 157388.7614 442.848497 87641.56442 443.5894995 135325.083 444.2558594 73566.59375 445.0235434 154409.982 446.0677898 95032.62031 446.7226697 101022.4313 447.9493587 196016.8894 448.4917516 36115.5791 449.8156616 224337.801 451.319941 155431.5977 452.6448236 154971.2958 454.0391018 142496.2467 455.4914806 167651.7802 457.059653 154672.5056 458.3971305 92767.64633 459.6302664 127573.2207 460.406293 50877.42365 461.2083482 65047.0554 461.8114607 63026.75378 462.6410587 65797.82289 463.5127748 86455.58967 464.5890523 92805.75 465.4173836 47638.67856 466.5442638 84885.00676 467.2564844 27194.53757 468.2296627 77428.62876 468.807703 34067.39309 469.6033896 64505.74146 470.6396978 66282.79907 471.3376139 21091.99879 472.0605751 61346.58294 473.0941284 56151.96121 473.8596841 42306.0893 474.8506045 50655.3108 475.6461349 11450.40436 476.2169351 22808.20406 476.8891012 29669.27031 477.8350656 22378.13597 478.6310207 39779.2215 479.4140111 12895.00663 480.1412681 30246.70469 480.8499146 13664.78125 481.4718056 20976.85775 482.669978 52217.49617 483.5857879 8059.056287 484.7889674 57955.4795 END IONS BEGIN IONS SPECTRUMID=1329 NAME=3alpha-androstanediol (LMST02020052) SMILES=[C@]12(CC[C@@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])[H] FORMULA=C19H32O2 INCHI=InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1 ADDUCT=[M.]+ PEPMASS=436.0000 COLLISION_ENERGY=N/A RTINSECONDS=12.69 CHARGE=1 SOURCE_INSTRUMENT=Thermo Quantum triple quarupole MS interfaced with Trace GC Ultra (Thermo) ION_SOURCE=EI IONMODE=Positive PI=Ruth Andrew Num peaks=343 180.9598032 459583.1042 181.7886618 23834.23704 182.3588691 452251.4382 183.5725766 368081.8799 184.2484741 22915.47656 185.1905666 1521481.801 186.2134584 280179.2451 187.1421149 1181873.826 188.3914745 541228.3512 188.9368648 145473.9341 189.6644655 297181.3281 190.2309311 119623.7449 191.0942573 391414.5042 191.8869171 22356.77604 192.5419499 296673.9257 193.8723451 294656.7215 195.033334 213665.9911 196.1818844 605618.2727 197.4358538 365820.9682 198.2414006 26352.13703 199.2332793 1711319.573 200.2370138 452397.2734 201.2041381 1715324.073 202.3609731 964624.2413 203.458016 516850.9744 204.0057803 140409.3763 204.9285734 391941.3265 205.5846849 22791.21437 206.3036983 327277.0975 207.4149039 346015.8969 208.5028022 7953.89109 209.1544662 434282.6182 209.9999417 59701.6041 210.7409971 384600.3634 212.0093714 236474.173 213.2673177 1731370.016 214.2298613 514425.6125 215.2589358 4050758.402 216.5314983 1685946.96 217.5518135 1468103.852 218.6211698 558891.328 219.4675119 187721.6674 220.0934287 425999.7106 220.7527518 261802.792 221.5275975 382009.2015 222.284479 291185.6389 223.0829786 397238.4855 223.7672607 193972.1048 224.5117628 286713.5833 225.1605325 320682.9373 225.9537239 224817.5365 227.3353208 1034280.251 228.3115881 812087.4914 229.2311473 846548.6223 230.4961966 995031.7488 231.8934729 400197.487 232.6008516 204717.555 233.439773 275057.7582 234.2966365 270556.8276 235.2664329 274436.1109 236.2901425 289866.0877 236.8996264 142225.081 237.7057938 281116.2744 238.473587 226104.0211 239.2546177 231226.121 240.0026659 211131.3331 241.3119681 9536456.807 242.4336888 2498328.968 243.6554282 1009564.652 244.2303772 39185.71875 244.8503745 636357.7718 245.8013591 609177.8376 247.0875134 811783.5655 248.4252152 616858.8705 248.991436 80391.29215 249.9114083 657098.829 250.4547303 64178.63756 251.176234 373796.3552 251.7705933 241408.8765 252.349777 246603.4219 252.9837018 67400.26318 253.5604255 575184.5216 254.2779886 49411.05859 255.2449937 1882317.483 256.3115066 4856021.573 257.414594 1654514.629 258.7878935 1124171.098 260.2614977 739618.6054 261.3512389 440928.6566 261.9676223 273099.5403 262.6092197 281080.4061 263.2695013 460400.9276 264.4709823 647466.0612 265.2856505 69432.84667 265.8708603 459534.1882 266.6882596 79458.57092 267.2044519 485911.5864 267.9389939 14758.22595 268.6439164 571446.1615 269.4740052 66722.04588 270.2298165 370956.006 270.9536914 70272.45753 271.7223177 439378.0697 272.796372 158876.5429 273.3679954 317021.0028 274.1352368 22596.03987 274.7183335 377997.2292 275.561122 5429.693511 276.2039955 398264.3938 277.1151733 10353.09701 277.8555034 425551.5705 279.2890768 317072.6603 280.7562988 320987.3256 281.8770391 176241.9246 282.6912336 76658.65467 283.3446659 225011.2405 284.0853025 61705.54307 284.7074311 172686.3802 285.3904285 82422.02292 286.1461665 173734.3486 286.6739754 4249.369728 287.4203682 223968.8525 288.4453588 64184.64956 289.2750306 274000.7744 289.8116242 89803.77995 290.815998 230319.1021 291.6524809 111018.6266 292.2534383 144897.3742 293.0350493 71086.73483 293.6573335 127975.6198 294.5372591 100796.3316 295.2353294 72540.25033 296.019195 115294.5058 296.9521843 128181.0862 298.0042422 92190.13581 298.5667523 76024.63365 299.2693471 2802.784107 299.9655556 162818.7605 301.6221062 149837.1641 302.5590186 6380.900481 303.1307766 142507.6807 303.6443664 28515.13185 304.4690938 263279.4765 305.037826 9131.640954 305.5935551 223381.9148 306.1559711 30768.98574 307.1658162 174528.4119 307.7301935 1671.062136 308.7601243 138721 309.9054876 55574.15735 310.5907178 82392.92403 311.7002241 111773.4915 312.9826238 84290.54567 313.6928855 57334.53392 314.3738622 66986.53125 315.2731325 41108.13256 316.1705898 71411.36083 317.1176362 102805.278 317.8435364 9922.893229 318.3623518 362769.4703 319.1979991 4687.062958 319.7880464 167762.6901 320.607745 37927.97992 321.3246678 107895.6924 322.1486523 50641.64622 322.9315934 67263.22207 323.6388984 32806.74316 324.5644779 82976.34658 325.447555 43895.74695 326.089093 54169.64273 327.0780009 42003.86518 327.7757131 54057.26602 328.4189631 32531.30922 329.5234695 94739.52604 330.2997522 27349.03526 331.3505308 1978657.153 332.4191759 792023.7533 333.4266292 314108.5706 334.3400586 199872.7283 335.3981679 184945.2005 336.4192764 182289.6242 336.9757107 34583.41022 337.8664416 183079.58 338.640872 7552.104306 339.2204531 213899.0775 340.5406745 130625.1962 341.5779553 135532.3293 342.14505 63284.66146 342.9089502 76729.2011 343.7118517 155274.0208 345.26376 512110.4002 346.39769 1520314.793 347.7026555 695175.8403 348.928349 66819.19355 349.4978307 290309.8719 350.8238115 213717.1001 351.5737379 69562.1128 352.4063844 213650.0958 353.4594769 125650.447 354.1443308 140692.6991 354.926831 88589.28112 355.5551405 138228.7909 356.4925753 114497.6453 357.0540788 139945.822 357.7131612 56533.31166 358.8218121 204418.3837 359.7969748 46207.45517 360.4389279 171328.6041 361.457153 72584.08512 362.0868587 134942.8408 362.684454 31000.7389 363.7278541 181492.3251 365.3641219 164226.1512 366.2960264 4550.073656 366.9724032 158185.2526 368.6367346 141881.9337 369.6131984 8045.355149 370.2209322 149944.3516 371.6752896 112059.3604 372.9907008 95601.07066 373.7700211 41824.24597 374.6539865 106789.2172 375.7340432 57755.67236 376.3241882 8353.011719 377.1189023 130785.2546 378.2286179 37505.22898 379.3272178 160906.0588 380.8351736 127236.8946 382.3559101 101775.2386 383.4431901 43039.04529 384.3045478 73622.71684 385.7060429 90247.14893 387.1746468 81569.19972 388.1324463 2240.195475 388.9737073 66656.77941 389.8610559 18306.37511 390.4623391 44963.28076 391.0248799 13365.78644 391.9597009 51874.20196 392.8296873 9672.000314 393.5416656 58745.48096 395.1055508 69496.31571 396.8652631 62744.36483 398.075185 42522.43208 398.7734858 8010.956349 399.4105757 27563.07906 399.9736651 22255.88005 400.812594 35130.74658 401.503303 104.8396643 402.1279474 40987.6137 403.7469679 53441.56376 405.4213626 54963.8905 406.5143748 5492.77866 407.0211137 45551.47101 408.2560466 8988.958299 408.8048198 41351.63158 409.8201897 33396.95837 410.883659 6891.349532 411.6129993 18754.30254 412.5654728 22611.36242 413.3362162 386.0342173 413.9530569 33264.79753 415.3274555 14603.17236 416.0739132 20747.85786 416.8706674 9341.306528 417.727244 32231.1108 419.2768093 29799.73299 420.3730209 6891.956961 421.4655499 516256.0807 422.6663853 216707.8815 424.0367044 116986.9633 425.1702409 29958.54404 425.9630582 39680.85883 426.5995949 10440.12532 427.1820139 58664.02403 427.9048611 12162.16763 428.678337 40254.21745 429.3960967 22914.58591 430.5631833 49364.07554 431.2968681 13742.55261 432.0041953 25744.91208 432.5825513 18815.21207 433.4479711 40848.80127 434.3872405 32488.98387 435.0639913 25504.35615 436.4799305 380822.3941 437.8533553 220944.6948 438.5708313 1665.993652 439.5560254 117821.9725 441.1083671 74439.25548 441.9822328 30924.43193 442.754752 53060.2732 443.9096859 60971.5577 444.6057711 9451.178382 445.4561118 62424.44792 446.1830392 666.2825609 446.9123683 64338.17993 447.6156215 3152.109224 448.4765264 51155.9567 449.2064646 25943.44434 450.2659515 43095.00106 450.9530961 18321.7742 451.911149 38613.53656 452.4352032 21738.59847 453.4002349 38662.22262 454.0675732 9193.931842 454.9638323 36809.52832 455.6448615 22337.37195 456.519129 30039.13358 457.2962271 25300.07093 458.0526569 27800.01283 458.8087499 2880.833197 459.3946634 54506.24349 460.6904776 22485.22979 461.424002 29774.51204 462.3840454 22763.34904 462.9350896 19132.53791 463.8983243 24835.6157 464.5851492 15015.38629 465.5342987 18906.73698 466.154903 20868.95701 466.6602267 2047.760952 467.4161052 34548.20947 468.1411966 317.0258646 468.9745958 30181.64928 469.9930174 5927.467494 470.6527361 37744.45781 471.8623394 22109.4562 472.8104984 7866.878041 473.5690217 19557.7804 474.8773092 20015.25199 476.3952079 23218.51431 477.3554421 3439.857929 478.1018143 11795.0318 478.7708413 8050.389064 479.5252029 5479.842427 480.3557819 3376.387249 480.9468796 15571.69596 481.5498084 3149.291367 482.399551 16195.17634 483.4133118 4074.440033 483.9759609 11568.85354 484.9665816 6919.86953 END IONS BEGIN IONS SPECTRUMID=1330 NAME=17alpha-hydroxypregnenolone (LMST02030089) SMILES=[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@](O)(C(=O)C)CC[C@@]21[H])[H] FORMULA=C21H32O3 INCHI=InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1 ADDUCT=[M.]+ PEPMASS=505.0000 COLLISION_ENERGY=N/A RTINSECONDS=17.53 CHARGE=1 SOURCE_INSTRUMENT=Thermo Quantum triple quarupole MS interfaced with Trace GC Ultra (Thermo) ION_SOURCE=EI IONMODE=Positive PI=Ruth Andrew Num peaks=305 337.6289063 240.3034397 350.0467064 997.4370985 473.0899359 1064.643243 388.32905 1497.947903 452.4866885 1538.209017 311.220182 1704.773947 404.09021 1888.123264 204.920718 2080.353961 360.0530237 2135.851758 307.7839242 2328.964407 318.5401397 2849.883149 409.7390324 3034.319081 342.5656128 3284.410807 445.401351 3634.658203 463.4475858 3720.80834 244.7422747 3755.963704 483.8714735 3802.89914 480.4514307 3879.311361 297.8511249 4123.540527 466.2832946 4524.298665 381.0421777 4726.366645 465.2458218 4792.209366 291.6705097 4831.455794 469.8831547 4882.684294 299.4944333 5270.207514 449.3224281 5279.700559 306.0693184 5308.718804 406.4135026 5362.429039 339.0843876 5491.449843 424.4741473 5549.467506 434.3630887 5556.169412 358.3232276 5693.242622 413.1009497 5834.224986 332.7619178 5877.137587 442.606218 5959.219618 440.5004162 6080.791558 428.0438313 6228.817695 456.8282954 6426.075125 231.7842991 6439.636165 451.2086288 6688.826128 422.4972298 6798.161784 328.164856 6892.990885 438.1383144 6902.610048 390.2574525 6932.554688 459.7453155 6950.381291 192.3493903 7141.643837 464.4947034 7147.736844 354.5816616 7491.558268 249.9068756 7598.648438 430.940625 7742.986844 324.2958574 8116.231128 470.7751486 8539.147238 443.5498609 8739.793963 455.6061071 8755.181152 444.735246 8983.848804 257.9064374 9128.354167 372.8226953 9378.93559 469.0694286 9465.472108 290.42723 9772.908754 255.4729425 10191.94327 313.1605704 10192.1062 429.9038876 10641.06097 460.595681 11008.61176 353.8706455 11011.28504 420.1178561 11046.55807 369.2908677 11071.2369 379.4097249 11079.79417 333.4407603 11081.33606 353.0904157 11131.23396 196.18573 11466.49479 338.4069534 11838.25394 320.3311517 12134.8726 412.4852513 12135.63692 408.0933961 12213.24604 302.3772363 12457.70477 454.7595888 12459.53754 325.0923235 12635.59012 274.1644484 13009.88086 319.3499639 13178.77886 365.2598414 13228.99904 411.4617887 13380.41103 408.9816739 13428.28003 461.4321513 13475.46056 355.2577305 13483.55615 389.0529158 13490.76113 360.7555974 13537.41251 402.1500573 13710.8962 423.6135884 13766.28552 419.1259292 14424.92192 230.426982 14472.65714 410.4996476 14510.85739 462.5451304 14596.90056 472.429286 14663.47556 467.318888 14799.20698 279.3301314 14837.56659 289.7485884 15259.7802 335.3202046 15335.50229 429.092374 15566.75906 339.9438074 15567.13872 453.98356 15736.57964 371.9414149 16478.6309 323.6295116 16585.83849 446.4470856 16597.8722 374.7959521 16870.13797 380.2663703 16896.36151 381.8189323 16959.92635 322.7151105 16994.83639 427.0802408 17255.05558 352.1148811 17406.10267 382.9326577 17437.83273 288.1516432 17544.44447 407.1426439 17648.70895 337.0166903 18111.27215 367.8347967 18135.32205 250.6227326 18299.39874 259.3679145 19210.55508 349.2958284 19492.39325 371.2750599 19736.35246 418.3536698 20036.16884 425.480503 20095.47776 481.7577704 20170.31962 447.9895117 20256.30822 377.1670224 20284.78234 286.4025623 20657.05594 246.8417381 20685.82592 375.7282682 20685.96233 184.5087738 20722.26389 321.4532582 21041.75768 441.2998456 21060.51908 416.9388239 21311.30203 317.8210309 21385.29387 288.891401 21435.46188 350.7432263 21675.48114 313.7366437 22401.86372 421.6840038 22428.86963 482.3486266 22711.815 478.5331175 22872.91927 347.6278511 23171.24226 439.1999745 23175.61293 414.5274784 23383.67773 185.6332397 24002.88715 219.2449367 24045.62706 365.8950906 24130.20408 332.1286571 24469.12678 417.6677968 24718.61875 264.7000291 24746.05832 303.140537 25052.54731 308.698112 25241.40619 397.0399183 25659.58769 290.9314786 26057.6684 458.5978924 26128.58167 359.2884596 26284.87559 373.4430567 26323.4082 392.2714873 26449.11858 485.0465372 26610.24393 268.4764564 26667.02517 304.8875081 26911.4391 415.3628578 26923.69674 345.9230048 28144.05252 325.8411853 28318.20659 262.1215093 28440.52887 304.0472883 28631.61927 394.0509275 28655.17598 241.6200849 28916.56727 260.2428126 29608.92105 300.4902209 29796.00812 405.1326889 29804.45632 370.1891618 29979.13742 479.8848603 30467.74269 193.7752521 30965.9841 269.1847082 31240.68372 267.0683443 31250.38472 398.5463262 31514.66867 395.4166501 31552.19737 437.0643845 32135.99937 216.0148065 33273.98652 252.0660358 33315.42452 265.492247 33463.21317 238.0040439 33695.25512 315.201421 34849.84214 367.0435421 35099.09987 274.8191962 35129.90535 432.2595649 35899.79303 477.3947222 36023.49566 301.5514593 36482.88843 403.5071434 37431.89106 329.0313704 37859.95627 297.1664061 37871.29971 363.3767336 38182.89077 273.2361012 38435.46645 298.783075 38446.33449 435.2706169 38535.85468 263.9301954 38902.20944 344.6003274 39022.50965 217.5495141 39177.11979 311.9275182 39383.19121 368.6734173 39541.35898 390.8667742 39664.63521 272.107399 39862.01018 194.2973782 39895.98264 387.2978182 40116.18838 341.626839 40336.95542 484.4158004 40346.87066 317.0316978 40889.02682 248.077791 41399.97021 292.7970626 42280.03388 401.5055226 42722.33497 287.033728 44066.80099 378.6009709 44164.73882 285.0030958 44356.40658 479.1324264 45863.16313 258.8113122 45891.78845 330.6615411 46694.05139 257.2629328 47077.98694 283.3654929 49019.48206 183.9314297 53131.98962 245.5867034 53215.05799 220.1026001 54182.13558 307.0514929 55425.5944 210.205984 56261.89575 481.0079645 57784.76936 357.7881161 58211.29532 247.3902223 59374.97917 249.2464818 60003.24744 261.1490699 60618.69488 263.0987631 61863.14978 327.1936297 62757.59566 243.7586078 65666.9539 281.8632398 66967.6702 267.7486803 66981.34594 483.1717796 67160.83685 364.1944211 67315.7213 235.2805153 68512.63441 229.7506422 70800.09479 236.2462815 71022.15547 203.0144395 71204.9873 234.5136366 71659.04584 222.4839739 71833.73574 233.1957324 72714.71923 242.3866719 72826.04264 231.2138748 74690.55445 190.8826001 75257.33318 216.5748909 76722.46389 433.5205054 80419.69891 218.2274201 80966.31814 202.1851552 81904.28472 200.5865486 83763.18824 187.6929159 84080.68403 256.0774728 84183.55123 201.4576715 84865.31951 270.7615373 85319.33316 223.2097381 85696.22639 224.1375294 85828.01421 295.6896414 87214.98348 214.9771689 87312.35102 199.2157488 92641.75178 280.4019356 93360.74566 343.2810565 93955.2348 251.2553754 94032.67439 189.278658 97594.33971 214.1959415 98166.36107 180.6200166 98335.31606 204.1280458 99406.26669 266.3588747 102211.1829 205.7344458 103548.1934 385.7043379 105167.2955 477.9533125 105180.5454 310.3176917 105978.6888 400.3535169 106949.5617 278.6173321 109133.4342 228.1533885 110757.3576 190.012716 115262.6071 193.1277904 127973.1656 240.482959 129618.1762 221.2844566 131857.4854 199.9307554 132513.3615 207.179291 135509.9452 226.7608774 135659.7959 188.3935111 144475.5749 476.6709554 145202.0046 277.1902864 153616.2262 191.7849899 161451.1596 182.1963578 171254.6434 237.3007094 174677.4294 254.5798705 175330.5618 356.4242523 181757.3499 179.641516 182519.5969 239.1623731 184165.9761 198.2602032 186315.11 208.949235 210149.7075 181.2505698 210642.5095 384.4002819 219857.8974 195.1241448 226153.0744 225.4340505 232219.17 213.0385486 234533.855 362.4021442 245278.2017 294.3887696 284590.8938 186.8361487 307042.1981 211.284262 331978.8922 197.0398208 334455.8843 183.1445984 343748.6349 185.0979813 413952.0097 475.7128487 449164.5714 253.2301603 476312.7751 474.5531159 942649.8553 END IONS BEGIN IONS SPECTRUMID=1331 NAME=17alpha-hydroxyprogesterone (LMST02030161) SMILES=C1CC2[C@@](C)([C@@]3([H])CC[C@@]4(C)[C@@]([H])(CC[C@@]4(C(C)=O)O)[C@]13[H])CCC(=O)C=2 FORMULA=C21H30O3 INCHI=InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 ADDUCT=[M.]+ PEPMASS=460.0000 COLLISION_ENERGY=N/A RTINSECONDS=15.27 CHARGE=1 SOURCE_INSTRUMENT=Thermo Quantum triple quarupole MS interfaced with Trace GC Ultra (Thermo) ION_SOURCE=EI IONMODE=Positive PI=Ruth Andrew Num peaks=259 423.8941683 70.78214518 472.2155238 411.879069 462.3167029 450.6948242 344.6847209 691.2545573 354.2612815 710.2990723 423.0603247 872.0171464 412.7805481 1069.26123 442.3853148 1178.582764 401.3061506 1517.496175 234.068034 1644.959798 482.1972206 2043.723307 336.8666077 2114.799479 412.1257333 2284.908529 427.937288 2635.266154 268.5236327 2877.517578 331.4343567 2942.655924 443.897037 3039.502482 392.1954755 3100.200195 248.1480586 3258.875651 386.55896 3343.724284 310.0942756 3506.303385 480.6586304 4069.391276 464.5339384 4327.586385 260.297013 4407.006185 373.9048157 4475.411458 414.3422417 4627.507975 333.9391297 4984.347656 309.1907778 5468.050049 473.8157026 5720.68571 249.6757034 5744.460612 348.7769877 5925.180501 475.8519388 5959.994466 361.7493207 6142.961589 244.5242204 6398.835368 243.4270733 6404.367513 421.331486 7025.806234 335.6623506 7195.808268 353.4853647 7392.869303 427.247591 7653.789347 203.5199635 7701.70638 416.3370286 7757.421916 346.4402183 7921.627279 299.3423907 7947.701497 419.0295205 8270.139974 387.1966034 8688.731934 409.1404933 8868.001302 371.1714783 8962.212891 230.027037 8963.694987 261.3085639 9249.679688 400.4301326 9249.936849 215.4552676 9576.514323 315.0802995 9677.518229 365.1697691 9776.220459 395.9910474 9970.34904 335.0749434 10157.52116 265.8428197 10215.91748 477.3517307 11014.01799 420.5044426 11060.66553 201.5219474 11224.92057 194.1880493 11450.94141 280.0845191 11849.16341 361.0846863 12072.17057 409.7420665 12092.33154 459.2681137 12139.52325 343.6546749 12429.59733 363.5118537 12443.30371 204.9997864 12490.53451 457.3031898 12764.40179 342.963838 12884.91276 422.5019258 13159.39339 386.016163 13245.73926 391.223785 13541.48438 454.6071475 13684.35775 384.9835952 14683.61247 357.1312368 14683.95866 324.5123416 14815.55615 425.6952077 15021.40446 456.7221375 15148.53255 336.3663522 15533.69702 366.5560905 15781.89225 292.5184961 16052.55729 417.9979009 17363.15658 351.2103622 17499.72363 284.0851905 17756.05208 378.5064064 18021.58529 303.7635004 18151.54956 330.9188081 18811.81185 393.8466955 19461.70817 259.5585873 19491.28255 368.0163047 19545.14006 183.1303943 21302.62565 352.6486305 21433.87256 279.3263521 21484.1849 381.5540809 21979.71061 289.9488958 22064.70614 322.7843736 22206.14486 374.9867168 22388.96387 224.2556489 22987.38411 462.9131332 23080.1814 240.7768495 23199.05404 402.0891599 23209.99154 388.9990069 23355.64388 484.8436893 23669.40527 413.4134859 23874.63798 480.0898424 24285.61741 254.573521 24492.28385 356.0042104 24533.27075 380.2938507 24612.89421 290.8797949 24740.14941 231.6800965 25130.70378 465.2695069 25135.20182 466.019989 25255.736 483.1672136 25278.17354 441.7198112 25319.12402 255.8060119 25324.2168 349.5789307 25917.29102 253.0790884 27130.61458 258.9568022 27789.58854 471.4493283 27917.81494 323.4653097 27999.13493 411.3642525 28029.28524 282.7103964 28268.01009 432.3692747 28570.375 373.3514699 28781.49772 216.7774541 28968.76758 257.0780486 29201.78841 291.6483888 29226.382 222.5069786 29297.6901 437.3262647 29864.89274 404.0207022 29997.67985 287.1370604 30128.51367 474.8045838 30512.08791 322.0668582 30826.29167 481.4540166 31447.81512 229.2409092 31549.83724 294.5212645 32074.45487 337.6590135 32475.71143 211.2888148 32591.14779 247.1071581 32719.79964 302.2097421 32784.47135 301.0752784 32837.52604 296.5660267 32980.18132 311.8152338 32994.10807 241.4895325 33050.76563 223.4846015 34452.49544 204.2055472 34912.43359 219.3490498 34974.45052 433.241068 35008.85335 434.9332053 35040.66667 355.2104824 35144.65002 263.8986024 35538.74219 452.7858167 35579.68717 316.2139896 35657.16797 451.2498855 35711.24479 440.0978793 35844.93164 288.1889622 35909.99609 348.1248645 36355.60433 456.0031966 36726.01839 305.4469168 36786.80664 185.1285481 36915.19466 458.3659732 37000.57104 213.0292377 37133.32682 478.2381637 37492.67033 216.1245641 37712.38932 197.0982932 38106.15365 200.0912755 38483.43327 473.0830666 38560.39622 476.5669501 38629.44523 397.537628 39055.8595 327.0838493 39202.22656 313.0424057 40234.52734 436.6167137 40957.74886 345.324872 41622.07389 251.4413534 41912.46094 310.9256582 42805.58545 439.3127771 43295.25911 470.1272657 43924.09082 467.0942138 44689.56071 358.4969868 44692.95443 308.3160187 44881.08138 189.0338714 45530.58301 440.9622729 46044.77604 193.2021135 46464.6901 371.7957462 46477.27214 399.580446 46816.53678 453.714744 47109.79329 281.0566239 47645.04915 332.0933381 47841.86914 468.6541512 48098.39799 383.3686128 48342.74508 435.5923377 48376.73893 270.9208881 48695.60514 232.809151 49599.56152 262.2546887 49625.5166 320.5050845 51004.61084 463.8472819 52100.94661 190.6040108 52322.53906 250.2259758 53073.64063 191.9269439 53153.11979 234.7659589 53829.7002 202.1218179 54957.1901 180.9150484 54960.49349 265.0118044 57198.10807 434.10329 57967.68815 438.3323041 58304.00065 285.247768 58404.37891 207.1347577 58892.73698 298.113991 60819.5918 198.3433322 60850.97786 249.0142615 61164.92676 342.2211121 62949.71606 220.9800321 64105.70833 278.0925388 65095.23145 195.0804088 65389.47917 448.0530885 65852.25944 328.8297425 66225.58529 205.7756803 66734.66406 245.2956959 67356.18034 443.0608545 68416.43783 196.2426666 69590.61068 199.2455339 70348.25 236.3546388 70718.84701 182.1969601 71915.28451 200.6609417 74401.16667 214.4976844 74822.37988 218.2766095 74873.10026 446.4873623 77253.88985 293.3407183 78516.6237 276.1996667 79852.75423 449.7319497 82041.84863 307.3231706 82138.20785 318.5598936 89939.35547 239.4094765 91467.73568 208.4994218 91598.56999 210.011086 93452.83594 226.4445347 95393.25651 227.9327433 95891.67188 238.2666183 97494.03255 274.5738497 100163.9502 461.7080566 103362.5279 179.3764578 105724.1914 370.5042278 105822.5369 325.4210242 108403.9914 225.2422093 110868.3773 267.6586064 112419.5208 266.6366127 123402.5352 340.6768536 132095.3634 187.4608407 132498.556 445.2750029 132537.4721 186.0443057 137419.972 242.3586083 141663.5423 431.7776572 153130.5884 183.9779995 188797.4889 460.4741386 198547.7009 317.2698819 293896.7279 273.2609745 294120.4759 339.3339819 342460.9518 430.5394725 480250.1764 429.4551695 1331116.169 END IONS BEGIN IONS SPECTRUMID=1730 NAME=18-HETE (LMFA03060092) SMILES=C(/C/C=C\C/C=C\CCC(O)CC)=C/C/C=C\CCCC(=O)O FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=49 52.80459213 10747.416992188 57.03461456 79387.625 59.01388168 214224.046875 61.53246307 8938.107421875 62.31185532 10400.896484375 65.9206543 10026.594726562 67.05531311 22052.822265625 71.01387024 31575.884765625 71.05028534 114675.78125 83.05032349 27358.30078125 93.07095337 17029.765625 99.08196259 9831.326171875 107.0867157 49489.109375 109.4513168 8546.572265625 113.5979538 10098.520507812 114.0497055 10162.942382812 117.5812607 9853.8408203125 121.1021194 43933.9453125 127.0764542 10586.810546875 132.5625763 9244.3974609375 135.0816956 12617.087890625 135.1181335 35571.55078125 149.1340027 14496.614257812 163.0765991 16901.513671875 163.1493683 60646.58984375 169.1235962 10233.46484375 175.1494293 14062.58984375 177.0923767 17477.6328125 189.1649628 26682.408203125 191.1081696 16043.697265625 203.180542 33516.625 217.1600342 21721.1015625 217.1961823 377063.6875 226.4399719 9282.7626953125 235.1702271 20690.724609375 243.1757812 26305.486328125 245.1910248 21645.259765625 247.1710968 14346.637695312 257.2107239 11621 257.2276306 160150.15625 261.1860962 1559931.625 262.1903992 11913.62890625 273.2224121 45421.99609375 275.2381897 129410.7109375 283.2066956 24402.4765625 301.2174683 1258505.875 317.2120667 34059.75 319.2279663 7623877 320.2312622 46217.32421875 END IONS BEGIN IONS SPECTRUMID=1291 NAME=ent-9-F1t-PhytoP (LMFA02030015) SMILES=C(CCCCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1CC)(=O)O FORMULA=C18H32O5 INCHI=InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m1/s1 ADDUCT=[M-H]- PEPMASS=327.2177 COLLISION_ENERGY=30 RTINSECONDS=5.23 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=61 53.77419281 2636.022461 54.40026474 1817.563477 57.52032471 1756.25647 59.01340485 2674.855225 59.34563446 1743.543701 61.41533661 1856.718018 62.24669647 1947.184082 66.26576996 1802.197266 70.43144989 2247.618408 71.0136261 3134.896973 72.80553436 1750.963257 73.91371155 1945.098999 77.19997406 1835.663696 77.39529419 2038.955322 87.90156555 1973.53125 88.73522186 2075.803711 91.25193787 3608.027832 96.02664185 2551.96875 102.302536 3146.408691 111.0814743 22378.56055 115.491188 2912.472168 119.0865479 56405.32031 121.102272 2428.74707 125.0971222 3501.245117 136.5883179 1912.123657 137.0971222 48400.40234 171.1026459 272935.3438 172.0170898 1955.22522 181.1233826 2564.877686 185.1182861 4872.46875 192.2089691 2097.449951 193.1231537 3857.414795 218.6376801 2284.950684 220.7854767 3025.722656 223.0817261 2169.341309 229.196228 4845.562988 234.0299683 2296.9375 235.1705475 4266.582031 237.1860199 36616.30078 247.1703644 21670.08789 248.8774872 2299.987793 255.1966553 6144.732422 263.2016907 12061.78223 265.1810608 168346.5938 265.2176514 4482.519043 266.1846313 3493.443604 273.1861877 271901.9375 274.1899414 2682.189697 283.1915588 453064.8125 284.1947632 7178.367188 284.6099854 2176.620361 289.1803589 2815.640869 291.1967163 141854.1563 293.9290161 1995.344849 302.2815857 2114.25708 302.8340759 4732.276855 309.2072449 165961.6094 310.2109985 3160.028564 321.4854126 2160.137695 327.2177734 793714.25 328.2208862 7678.121582 END IONS BEGIN IONS SPECTRUMID=1292 NAME=Lipoxin A5 (LMFA03040012) SMILES=C(CCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,8-3-,13-9+,14-10+/t17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=349.2020 COLLISION_ENERGY=30 RTINSECONDS=9.25 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=86 50.31791305542 1399.3955078125 50.990535736084 1456.3603515625 59.012673386596 489.48154703776 61.836025238037 1655.7763671875 73.029190063477 2412.3347167969 76.116058349609 1522.7053222656 77.002296447754 1557.8315429688 79.331260681152 1627.6772460938 80.052879333496 1570.1274414062 80.34139251709 1706.2448730469 80.909606933594 1624.505859375 81.034423828125 3442.3203125 83.050041764687 1934.1369934082 84.475799560547 1803.658203125 85.029243469238 2122.609375 91.216384887695 1735.5791015625 91.245060539589 1733.8001912435 94.52783203125 1670.5423583984 94.921340942383 1494.4521484375 95.050128310685 8869.3586425781 97.029556274414 4517.0092773438 97.065916656571 6195.9734700521 99.045150756836 19704.1796875 99.380584716797 1519.2624511719 101.65285491943 1645.8762207031 106.0422668457 3949.3041992188 107.05003562697 2253.1284179688 111.08141326904 7186.4555664062 113.06066131592 4567.509765625 115.03994794723 275782.40991211 115.47952630597 1531.2629292806 115.48204803467 1689.9228515625 116.04337310791 1667.6376953125 117.07089233398 4864.3217773438 119.047996521 1451.8972167969 119.05009460449 9467.734375 119.08642725658 1629.5781656901 121.06579863166 66435.479268392 121.10214996338 3782.3735351562 133.06573694806 3243.0402832031 134.07348631839 1954.7357991537 135.08146032539 39501.701792399 137.09707516459 8284.8964029948 137.75085449219 1552.8853759766 143.03469848633 3539.3146972656 143.07125854492 2874.6257324219 144.04260253906 21149.10546875 145.05041503906 7263.5903320312 145.0657043457 3971.6169433594 145.26312255859 1561.5242919922 147.11781043889 7489.3800455729 149.09724581218 259.76422119141 150.83054149138 1336.5384114583 157.43161010742 1789.8920898438 159.06629943848 1849.5286865234 159.45820617676 1420.1616210938 160.34661865234 1603.1549072266 163.07643127441 16668.728515625 163.11273193359 2622.0834960938 166.51235961914 1524.416015625 171.11798161397 7994.7306925456 173.13346862793 5048.2861328125 173.61190795898 1521.5131835938 175.11294555664 2925.6633300781 177.12836492661 1691.9307047526 178.13261413574 1743.0187988281 187.14907836914 2516.9831542969 189.12838820222 13124.944112142 190.97772849841 796.02236938477 197.13340759277 3028.4260253906 207.91314586088 914.2773844401 213.12875127248 1438.7598063151 215.14402796683 118873.1321818 233.11837768555 3005.5546875 233.15464782715 27473.216796875 234.26202392578 1505.7713623047 235.13362121582 1852.1348876953 244.34243774414 1646.0262451172 262.12127685547 9086.5283203125 269.19101870469 671.51599121094 272.05160522461 1795.1417236328 273.75170898438 1666.6970214844 287.20194658139 2513.0006510417 292.02401733398 1830.2282714844 302.83518558803 2981.5172526042 305.21179199219 2559.361328125 END IONS BEGIN IONS SPECTRUMID=1293 NAME=Lipoxin B4 (LMFA03040002) SMILES=C(/C=C/[C@@H](O)CCCC(O)=O)=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=30 RTINSECONDS=9.66 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=118 50.551624298096 1723.4644775391 50.988166809082 1549.6544189453 54.880321502685 1426.2956542969 55.027645111084 1708.3065185547 55.636646270752 1557.8041992188 57.034111022949 12458.362304688 58.938858032227 1729.6168212891 59.012676239014 8233.5078125 59.013412475586 150673.3125 59.063098907471 1845.8760986328 59.913829803467 1671.544921875 69.034286499023 30714.81640625 69.120460510254 1664.2161865234 71.013526916504 46090.40234375 71.049949645996 5540.8139648438 73.917869567871 2147.4519042969 79.860595703125 1832.9747314453 83.050018310547 16252.970703125 83.562088012695 1615.1048583984 84.339630126953 1626.6661376953 85.06559753418 2910.251953125 91.256622314453 1890.7270507812 93.840774536133 1974.5770263672 93.963249206543 2145.1044921875 95.050186157227 3448.6413574219 99.081512451172 4975.6708984375 103.68302154541 1753.5178222656 106.04240417481 1669.2384033203 107.08657073975 18190.310546875 107.21619415283 1709.5485839844 109.06572723389 17511.62109375 111.04502868652 9733.7412109375 111.08139038086 3428.2377929688 113.02432250977 5777.4672851562 113.09692382812 10067.41015625 115.03684997559 1487.7271728516 115.03728485107 2207.29296875 115.0399017334 35761.47265625 117.07091522217 2046.4643554688 119.08643341065 11692.70703125 121.06575775147 7169.5698242188 123.08145904541 5496.400390625 127.0763092041 4049.3942871094 129.05560302734 42908.83203125 129.09201049805 15223.084960938 133.10249328613 1911.8890380859 135.08148193359 7843.1850585938 136.19776916504 1592.7194824219 137.09707641602 4102.2802734375 138.3283996582 1770.7004394531 139.11270141602 15800.340820312 141.05570983887 3004.4555664062 141.09197998047 3449.0107421875 143.10765075684 2873.193359375 145.30110168457 1643.2615966797 147.08137512207 4251.0498046875 149.09692382812 8060.0649414062 150.40563964844 1737.1511230469 151.11256408691 1729.0992431641 153.05560302734 4098.4584960938 154.09992980957 1673.0104980469 155.07118225098 45580.3359375 159.08160400391 2829.5471191406 159.11796569824 2496.5515136719 161.09700012207 9816.6728515625 161.13345336914 3639.1435546875 163.11268615723 40921.7890625 163.14895629883 2413.765625 165.05525207519 3107.3015136719 165.12825012207 45757.63671875 165.13192749023 3082.8425292969 167.07139587402 3413.6608886719 169.12330627441 2091.7575683594 171.11801147461 3179.6938476562 174.57736206055 1628.0450439453 175.11277770996 3560.8525390625 177.12828063965 25499.55859375 179.1438293457 3146.7680664062 181.08683776856 45101.08203125 185.96702575684 1684.1551513672 187.01007080078 3309.9946289062 187.11283874512 2958.1540527344 189.12829589844 32310.31640625 191.14392089844 28657.419921875 192.95819091797 12072.78515625 193.62194824219 1725.3861083984 193.96180725098 2321.8579101562 201.02580261231 3108.6857910156 201.16479492188 32435.85546875 203.10775756836 5117.1186523438 207.10227966309 8940.59765625 209.11793518066 1670.7901611328 215.10765075684 5119.107421875 217.15956115723 2502.8747558594 219.10270690918 2109.7272949219 221.11810302734 76269.640625 223.13339233398 1791.3255615234 226.93107604981 2481.5261230469 232.36303710938 1626.8397216797 233.11814880371 34860.44140625 241.33999633789 1797.7888183594 243.17518615723 4041.1166992188 251.12889099121 3822.3522949219 253.19592285156 2868.4453125 261.18588256836 3169.7373046875 267.51007080078 1910.8199462891 271.20660400391 20065.453125 273.18661499023 2557.15625 275.86557006836 1841.4725341797 281.40673828125 1696.5339355469 297.18551635742 2646.1901855469 302.83877563477 2739.4699707031 308.11981201172 1777.4431152344 315.1962890625 23086.39453125 321.42913818359 1974.9450683594 333.20629882812 9819.857421875 351.08688354492 2640.4870605469 351.21734619141 28466.142578125 END IONS BEGIN IONS SPECTRUMID=1294 NAME=LTB4 (LMFA03020001) SMILES=C(=C/CCCCC)/C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=30 RTINSECONDS=14.48 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=96 51.841876983643 2317.0249023438 54.218151092529 2570.525390625 55.278354644775 2414.1818847656 55.892818450928 2877.7692871094 57.034164428711 16461.46484375 59.012809753418 19837.265625 59.013454437256 287781.21875 63.869373321533 2507.2890625 64.549468994141 2378.5578613281 69.005668640137 2905.40625 69.034332275391 18399.513671875 71.013595581055 136414.140625 72.122016906738 2390.1262207031 78.632369995117 3219.8759765625 81.904113769531 2765.5021972656 83.050003051758 5610.1333007812 85.065711975098 5476.724609375 91.257225036621 2867.0920410156 93.034492492676 4481.0317382812 93.521011352539 2558.2438964844 93.852462768555 2602.4479980469 95.050064086914 7051.8891601562 101.7773361206 2383.0102539062 102.30879974365 2471.2373046875 102.67228698731 2396.2116699219 104.53797149658 3359.7595214844 107.05014801025 5436.5786132812 109.06578063965 26340.283203125 111.0450592041 3715.1198730469 112.98571014404 2427.8251953125 113.02423858643 14298.497070312 115.04005432129 5736.6650390625 115.49642181397 3458.0151367188 123.08148956299 66744.3671875 129.05572509766 76675.09375 129.9041595459 2525.2934570312 133.10218811035 5535.8876953125 135.08145141602 25150.9921875 139.11293029785 3714.1516113281 141.05567932129 13041.975585938 148.27360534668 2420.4035644531 149.13336181641 5171.2319335938 150.8543548584 3300.3725585938 151.11273193359 71700.3984375 153.05561828613 10465.073242188 153.12855529785 6189.2729492188 153.88296508789 3151.1276855469 155.07127380371 5643.6684570312 161.09707641602 14167.444335938 163.07638549805 2671.6125488281 163.14910888672 18947.4609375 167.07125854492 7896.337890625 175.1491394043 5881.7270507812 175.44396972656 2835.5900878906 176.98803710938 7287.3188476562 177.09190368652 16384.947265625 179.07125854492 6257.3061523438 179.1964263916 2537.3041992188 181.08694458008 25375.75 182.69973754883 2897.3884277344 184.80177307129 2570.6313476562 188.73205566406 2762.7736816406 191.1076965332 7865.458984375 192.95838928223 4009.6899414062 195.10264587402 247741.25 196.10580444336 3366.7292480469 203.18049621582 33432.34765625 205.08692932129 7468.1889648438 206.15946960449 2605.3386230469 218.79795837402 2778.1779785156 231.00476074219 4316.3442382812 234.76107788086 2985.6948242188 241.46694946289 2566.9765625 245.19117736816 10825.361328125 247.41973876953 3156.6887207031 248.99565124512 4365.873046875 249.18609619141 3634.0959472656 255.21189880371 8169.5200195312 257.19146728516 6398.9365234375 266.98684692383 6234.1958007812 273.22241210938 22312.419921875 274.99368286133 2610.2744140625 275.16537475586 3230.5302734375 288.7802734375 2556.1320800781 291.92730712891 2634.9099121094 292.69879150391 2763.4714355469 294.9814453125 20052.369140625 294.99969482422 3380.3071289062 299.2014465332 9347.9912109375 314.37063598633 2755.2568359375 314.98751831055 15192.311523438 315.00588989258 4163.041015625 317.21209716797 72165.3828125 334.97644042969 4414.9301757812 334.9931640625 4211.701171875 335.22286987305 71254.5 END IONS BEGIN IONS SPECTRUMID=1295 NAME=LTB5 (LMFA03020010) SMILES=C(/C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O)=C/C/C=C\CC FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=30 RTINSECONDS=12.51 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=85 51.515285491943 2093.8686523438 53.787746429443 2269.8215332031 53.937900543213 1905.4399414062 56.666446685791 2461.2482910156 57.03413885465 1354.484375 59.013440809188 56490.84375 64.315238952637 1999.3817138672 67.039085388184 1955.5008544922 67.040802001953 2424.92578125 68.061370849609 2253.8493652344 69.034271240234 414.873046875 69.172096252441 1961.6572265625 71.013574695921 26777.71875 78.093696594238 1837.0529785156 82.746337890625 2233.4780273438 83.050019798095 869.275390625 83.187721252441 1970.1369628906 85.065822250041 4447.7282714844 91.250106811523 2082.9213867188 93.034520131401 5992.5092773438 95.050185449117 3305.4208984375 107.00894927978 2365.8439941406 107.05011066444 1309.03515625 108.51226043701 1962.6517333984 109.06578978885 5664.697265625 112.98542022705 3855.2502441406 113.02430877676 645.6845703125 115.48462677002 2751.0451660156 117.00378417969 2062.7587890625 121.10224074199 1133.630859375 123.0814523645 14202.72265625 129.05567781203 11808.65234375 133.10213181982 3297.5576171875 134.86595153809 2290.3405761719 135.08145368862 6126.4638671875 137.09716344915 660.98779296875 137.91561889648 2202.77734375 141.05573257237 3654.763671875 145.57803344727 2178.0048828125 147.11793737621 1920.837890625 151.11269520776 18416.171875 152.39361572266 2373.982421875 153.05571794273 2860.3647460938 154.97653198242 2031.7010498047 155.07123894077 4296.5576171875 161.09716905823 9450.5390625 161.13341230936 5368.279296875 161.3575592041 1966.7973632812 167.0712173407 1461.0830078125 173.13339206973 3363.1328125 177.09197223059 28.109375 179.07127366092 2657.5703125 179.48759460449 2085.7211914062 181.08694193906 7261.80859375 183.6337890625 2100.619140625 187.25468444824 1976.9547119141 191.61715698242 1922.7888183594 195.10256065898 45264.53125 200.17114257812 2397.0102539062 201.02536918697 171.28295898438 201.16483353714 4229.6025390625 205.0869466664 2503.9462890625 206.70231628418 2154.3935546875 209.00294796283 2117.8615722656 209.98741149902 2163.6140136719 216.23352050781 2119.6083984375 216.98919677734 1947.3765869141 220.11054992676 2823.6997070312 220.75920104981 2756.9382324219 228.98924255371 2378.4995117188 232.76392499568 3102.4262695312 248.99656677246 2110.1320800781 249.01522827148 2192.9443359375 253.19563293457 3486.9409179688 267.00866699219 2176.1213378906 271.20649037663 2930.1484375 272.97930977618 1935.0698242188 274.48114013672 2140.8088378906 287.38900756836 2356.4528808594 293.00442504883 3426.384765625 297.1862487793 2395.9443359375 300.95495605469 2367.0327148438 312.99131142865 429.2421875 315.19633149803 8354.333984375 333.20708466185 6468.041015625 END IONS BEGIN IONS SPECTRUMID=1296 NAME=Lipoxin A4 (LMFA03040001) SMILES=C(/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O)=C/C=C/[C@@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=30 RTINSECONDS=10.64 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=48 52.561210632324 4800.15234375 52.955509185791 4512.7631835938 59.013439178467 56211.4765625 69.034133911133 21770.35546875 71.013648986816 12941.284179688 73.028968811035 7110.5659179688 81.034790039062 6972.1611328125 83.050102233887 13569.103515625 84.164459228516 4569.9985351562 93.034591674805 4325.7514648438 95.050392150879 16175.291015625 97.06568145752 8230.98828125 99.044944763184 31041.71484375 99.081039428711 6301.0869140625 106.041847229 4359.263671875 107.08696746826 4814.6708984375 109.06565093994 7955.12890625 113.09753417969 15052.28515625 115.03996276856 391564.125 117.07137298584 14639.776367188 119.05113220215 5756.7983398438 121.06609344482 8249.197265625 125.06121063232 6543.0595703125 133.06564331055 10067.693359375 135.08149719238 90874.6484375 139.11248779297 11151.953125 143.03463745117 6297.4921875 144.04258728027 30877.119140625 145.05079650879 7918.6499023438 149.13368225098 7833.6005859375 163.14892578125 11283.455078125 165.12837219238 7780.3579101562 175.11318969727 6534.9760742188 175.14958190918 7247.6254882812 179.14414978027 5642.6127929688 189.1277923584 23178.267578125 189.16593933106 10877.64453125 191.14416503906 7228.087890625 192.95887756348 7809.6147460938 199.14888000488 17110.791015625 215.71336364746 6250.978515625 217.15969848633 240826.375 218.16369628906 5217.9814453125 233.11866760254 5896.6645507812 235.16987609863 60881.546875 271.20745849609 19560.025390625 289.21798706055 14310.310546875 351.21838378906 7189.3256835938 END IONS BEGIN IONS SPECTRUMID=1297 NAME=Protectin DX (LMFA04040003) SMILES=C(CC/C=C\C/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O4 INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+/t20-,21-/m0/s1 ADDUCT=[M-H]- PEPMASS=359.2228 COLLISION_ENERGY=30 RTINSECONDS=14.16 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=101 56.69382095 2205.602539 57.0341301 4365.884766 59.01343536 46475.85938 62.47361755 2321.572754 62.72677612 2204.67041 65.95783997 2310.966553 67.96291351 2394.716797 69.03433228 4365.892578 70.76986694 2380.147461 74.49044037 2420.417725 75.55579376 2384.794189 81.88976288 3297.081543 81.8921051 2737.539795 87.23869324 2433.979248 89.96263885 2206.885742 90.60551453 2434.599609 91.24047852 2625.341064 91.24211121 2710.902588 93.03453827 118783.1484 95.0501709 2850.095215 95.7698288 2272.305176 96.96949768 2990.474121 102.2911682 3075.807617 103.053978 2360.516602 107.0500259 2845.398438 107.0865707 2351.289795 108.0579071 6724.266602 109.0659027 2514.639404 110.0372162 6500.475098 111.0814667 14476.0166 112.9855423 7567.204102 113.2634506 2320.864502 113.7701645 2125.713135 115.4776993 3499.791992 116.6857986 2155.494385 118.3692627 2468.731689 119.0501404 12513.99805 123.0450897 53145.24219 123.0814209 4003.789307 128.7879486 2566.126221 135.0814819 11449.77148 136.052887 85068.16406 137.0607147 78226.10938 137.0970459 14638.66211 139.3696289 2727.94873 147.117981 3384.720947 149.0969391 3715.882568 151.1125793 3617.635986 152.2333069 2584.124512 153.092041 413018.625 154.0955048 4344.998535 158.3758087 2302.466553 159.0813293 4387.520508 159.1178131 4175.080078 161.0972137 5817.453125 161.1334381 5318.23877 163.1127319 4180.406738 171.1177063 2863.323975 174.9925995 12392.99121 177.1286163 13678.76367 181.086853 7810.362793 188.120575 60660.20313 189.1285248 3274.063232 194.9282227 4928.578125 194.9376068 21301.82227 201.025528 24924.42383 201.0824585 2531.561035 201.1285858 4384.477539 206.878006 2469.143066 210.7700195 2560.838379 215.0128174 2578.417969 215.1887665 2663.291504 217.0029144 99597.24219 217.0089111 5027.685059 217.1595306 10239.2334 218.0063324 4221.09668 219.1390686 5368.746094 222.9984436 3269.291016 223.1339264 4189.827148 237.0567017 2294.760742 244.3157806 2297.090332 245.1546173 3618.141846 247.133728 5395.059082 248.3915558 2173.550781 254.9868927 3035.12915 272.1418762 10322.15332 276.9319153 4784.179688 276.9408875 10954.60156 278.9887085 5849.447754 290.9867249 3386.665527 297.2226868 8931.761719 298.9942627 3899.559082 299.0136414 2793.649658 318.9812012 12875.71973 319.0014038 4694.481934 338.9876709 5014.414063 339.0065918 4001.280273 358.9942017 5135.18457 359.0133057 3065.733643 359.2229004 5855.540527 368.4592896 2645.112305 END IONS BEGIN IONS SPECTRUMID=1298 NAME=PGB1 (LMFA03010131) SMILES=C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1CCCCCCC(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=30 RTINSECONDS=12.9 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=75 50.381790161133 3526.1486816406 51.169929504395 3671.6083984375 52.29655456543 3246.0207519531 54.319358825684 3314.0720214844 54.347278594971 3925.3125 57.034187316895 21091.365234375 59.013500213623 6576.0122070312 61.919937133789 4116.8432617188 65.873718261719 3368.8395996094 78.243858337402 3530.955078125 79.899307250977 3682.9035644531 83.05004119873 5530.4565429688 94.870155334473 3616.8754882812 95.050148010254 8072.3432617188 102.04832458496 4354.5830078125 102.2904586792 4371.4672851562 102.29685974121 4046.4619140625 109.06577301025 4970.4741210938 109.76809692383 3966.6787109375 110.56422424316 3984.2619628906 113.09717559815 586610.625 118.70656585693 4399.134765625 123.08154296875 50700.45703125 130.09167480469 3658.1198730469 132.66618347168 3691.7678222656 133.09381103516 4096.4365234375 137.09719848633 13209.953125 141.95584106445 3800.0200195312 149.06842041016 3733.0949707031 149.16526794434 3857.3588867188 150.82691955566 5396.587890625 163.11277770996 8723.826171875 163.53285217285 3750.1496582031 165.12832641602 11945.168945312 165.83981323242 4454.6982421875 171.3182220459 4678.0590820312 174.9315032959 5053.6157226562 176.98786926269 7326.9760742188 177.11842346191 3918.76171875 177.12844848633 87617.296875 179.96339416504 3671.7504882812 185.11828613281 122583.5625 192.958984375 5234.365234375 194.53875732422 4020.4462890625 197.11839294434 30258.51953125 201.62980651856 4751.0532226562 203.10772705078 25541.052734375 204.19920349121 4088.5485839844 209.11836242676 479456.4375 210.12165832519 5298.1669921875 214.78918457031 3648.4624023438 215.25830078125 5185.9326171875 219.13916015625 13286.087890625 219.17518615723 4340.4423828125 221.11836242676 786295.75 222.12182617188 7195.984375 229.61985778809 3695.3388671875 235.13395690918 16876.642578125 241.79534912109 3987.6787109375 249.59033203125 4174.4228515625 251.33702087402 4205.2075195312 266.9866027832 5116.951171875 273.22274780273 27295.916015625 274.99456787109 4512.52734375 287.26113891602 4939.9340820312 294.98138427734 9651.2021484375 302.83322143555 7329.9975585938 309.00155639648 3908.6381835938 313.19006347656 4110.1215820312 314.98779296875 4672.6538085938 317.21228027344 334785.15625 317.8125 4243.75390625 318.21615600586 6004.26953125 335.22296142578 857671.0625 336.22625732422 12532.836914062 END IONS BEGIN IONS SPECTRUMID=1299 NAME=PGB2 (LMFA03010018) SMILES=C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=30 RTINSECONDS=12.54 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=53 51.997573852539 6321.2958984375 57.034156799316 16096.676757812 59.013305664062 21990.4296875 59.4309425354 7245.6147460938 63.276393890381 5803.763671875 67.054817199707 7420.84375 70.440155029297 5685.3115234375 72.923942565918 6793.7509765625 83.049507141113 11923.52734375 95.050384521484 8342.775390625 98.404998779297 8206.568359375 107.04988098144 7338.9780273438 109.06578063965 167985.203125 111.08150482178 22749.341796875 113.09710693359 256004.078125 121.06546783447 31266.8515625 123.08132171631 13523.490234375 125.09693908691 6544.7822265625 135.08103942871 14407.471679688 137.09727478027 46580.1953125 161.09683227539 8867.8544921875 163.11277770996 108517.5390625 175.11271667481 410454.25 183.10246276856 28063.291015625 185.11849975586 21297.689453125 189.09094238281 7628.8520507812 189.12736511231 14661.567382812 191.14416503906 75804.90625 195.10235595703 23433.552734375 204.115234375 73507.578125 206.13110351562 97244.0703125 207.10237121582 122181.5859375 209.00355529785 8988.126953125 209.11874389648 32425.71875 215.93450927734 10814.657226562 217.12228393555 50300.28125 217.15977478027 11100.345703125 219.1025390625 28644.974609375 221.11827087402 29784.8125 233.11944580078 8272.7373046875 234.76063537598 8751.8095703125 235.13398742676 431570.96875 236.1393737793 7534.8427734375 239.16583251953 9652.3779296875 271.20706176758 58074.55078125 284.09918212891 7401.0942382812 289.21759033203 27046.1015625 291.19763183594 13462.643554688 292.98709106445 10179.750976562 297.18603515625 18328.080078125 315.19638061523 273053.40625 333.20721435547 694603.0625 334.21051025391 15865.889648438 END IONS BEGIN IONS SPECTRUMID=1300 NAME=PGB3 (LMFA03010141) SMILES=C1(/C=C/[C@@H](O)C/C=C\CC)CCC(=O)C=1C/C=C\CCCC(=O)O FORMULA=C20H28O4 INCHI=InChI=1S/C20H28O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h3-4,6-7,12,14,17,21H,2,5,8-11,13,15H2,1H3,(H,23,24)/b6-3-,7-4-,14-12+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=331.1915 COLLISION_ENERGY=30 RTINSECONDS=10.95 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=118 52.7997551 2174.657227 56.61762238 2007.378052 57.03423691 3478.018555 59.01342773 14970.20703 63.90295029 2240.165771 64.47835541 2466.964355 65.0474472 2532.201416 67.05493927 3180.796875 67.74383545 2445.122559 68.2574234 2339.02002 68.92312622 2090.753418 76.09793091 2461.179932 78.90583038 2369.943848 81.0344162 2816.966797 81.7565155 2427.644287 83.0500412 8079.567871 83.3323822 2245.105469 85.72348785 2457.870361 93.2347641 2526.460693 95.05017853 10643.00293 96.33539581 2578.288818 96.56445313 2405.746094 97.06574249 2930.166016 99.9095993 2618.601563 102.2948456 3103.393311 102.8772125 2369.556396 104.829071 2358.110107 107.0502319 2804.021729 107.1375275 2241.402832 109.0658798 104069.1719 111.0815048 62421.03125 113.0973053 12961.4707 113.7218704 2575.452881 115.5643082 2295.081787 121.0659332 10512.54297 121.8152313 2323.797363 122.4971619 2478.556885 123.0815125 21142.78711 125.0541382 2541.641113 125.0971756 2339.263916 129.3908386 2546.59082 131.0137939 2562.022705 132.8676147 3254.819336 133.0658569 7015.468262 135.0816803 14776.41504 135.4809875 2383.178223 137.0971069 35558.66406 149.0971222 9017.866211 150.8340302 4080.173828 151.1127472 12436.68555 161.097168 24386.00195 163.0763855 3330.642822 163.112854 53433.72656 165.1283417 3561.450439 173.097168 8604.970703 173.8798981 2501.484863 174.1222229 2536.392334 175.1128387 88412.07813 177.1285858 12439.17188 179.1441345 11473.77344 181.0870667 7450.804199 183.102356 14338.14941 185.1182404 31001.00195 186.10495 3832.778076 189.1286011 11024.71387 190.1000519 2796.577637 191.1077271 8644.922852 191.1440887 33586.58203 192.1157227 8494.217773 194.9969025 2811.315674 195.1028748 6091.367188 202.1000061 161173.3438 203.1082001 6596.641602 204.1155396 43067.48438 205.1186676 2600.044189 205.1234741 3272.406006 206.1313324 5216.843262 207.1026306 28714.47656 207.1390533 8629.097656 207.9671173 2813.41748 209.1183472 115877.1484 217.123291 10199.75879 217.1593475 3772.169678 219.1029205 8474.173828 221.1182861 64801.23438 223.1340332 191762.7813 224.1370392 3705.915771 226.9939728 4795.436523 229.1597443 4549.22168 230.1312103 11136.20801 232.7640991 7561.630859 233.118576 6172.578613 233.1547394 30599.59961 235.1340637 141264.0313 242.1977997 2906.863281 245.1910095 5733.853516 247.7086639 2641.688477 249.149826 5049.182617 250.9939117 6208.168945 256.1107483 3036.470459 261.1133118 4010.554688 262.1212158 44798.71484 269.1913452 23051.73828 271.0004272 4198.12793 271.1704712 7402.333984 274.1212769 25888.19336 276.1366882 4543.76709 285.1862488 3198.995361 287.164917 6050.672363 287.2017822 28805.2832 289.1808167 16923.86523 291.0075684 2653.845215 307.4244995 2566.224121 310.9952698 3571.700439 313.1811218 101224.5234 329.1758118 5818.015625 331.1916199 154985.7188 353.2070007 2775.182373 END IONS BEGIN IONS SPECTRUMID=1332 NAME=11-deoxycorticosterone (LMST02030087) SMILES=[C@]12(CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(=O)CO)CC[C@@]21[H])[H] FORMULA=C21H30O3 INCHI=InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 ADDUCT=[M.]+ PEPMASS=460.0000 COLLISION_ENERGY=N/A RTINSECONDS=15.27 CHARGE=1 SOURCE_INSTRUMENT=Thermo Quantum triple quarupole MS interfaced with Trace GC Ultra (Thermo) ION_SOURCE=EI IONMODE=Positive PI=Ruth Andrew Num peaks=304 447.6532898 0.975885487 412.3201765 62.61310217 464.1737991 305.8361816 386.7723216 325.9305664 305.3019559 358.718396 413.8711275 372.4748047 462.5455933 824.8100586 427.1755576 863.8337227 481.4500169 869.4951521 398.3356359 962.5953369 406.2401718 982.7459961 477.8572494 1070.095667 423.2400178 1099.405157 445.7683048 1169.767213 420.3088692 1217.884595 470.5787489 1408.784637 461.231032 1503.289506 403.1918047 1676.323138 478.7613126 1687.240063 422.4673695 1962.442883 479.5485323 2000.213899 437.4396376 2041.671704 438.0732117 2109.283008 332.3269887 2134.651416 409.0012351 2156.170728 240.1003773 2163.860693 235.6745464 2255.047998 456.5662399 2267.733569 483.1726403 2501.309827 454.9831979 2652.351489 432.4760044 2677.549719 476.2019877 2833.242599 431.80563 2834.93493 423.8703149 2925.086182 426.5320528 2979.653411 409.7624258 3001.586145 476.9717001 3115.893213 482.4157978 3157.906036 457.2160511 3158.458731 306.6515774 3191.069334 436.2065253 3234.066113 444.7724719 3589.872742 232.0473123 3785.215625 471.5395513 3803.196246 467.323708 4025.445313 448.1547056 4259.10708 440.5239271 4544.309372 416.3030795 4569.409692 433.5090027 4789.484766 457.8811325 4798.221875 425.3192999 4808.142969 401.7280631 5376.940039 460.6053011 5496.665326 326.9108776 5522.792578 411.5151266 5771.743842 413.1705674 5937.819434 459.3079796 5960.782324 302.5094261 6014.587708 447.1499365 6042.148975 465.0641455 6049.919745 473.8058355 6105.971973 330.0696729 6119.37273 462.0280668 6138.101462 463.5025877 6437.422616 453.5808972 6459.649023 410.591097 6476.84668 441.3766203 6544.832129 406.9253131 6794.416956 459.8175871 6798.783984 424.5768936 6841.850964 439.305951 6884.825684 316.834952 7407.272168 345.9880066 7444.279688 421.1636782 7786.78584 442.5640136 7793.737451 183.565871 7888.455957 428.5077489 8051.482769 365.2119997 8404.622238 419.1031034 8514.430393 430.4990746 8562.309327 384.2990615 8907.938672 376.0162048 9077.09375 465.8033818 9196.417285 399.5578843 9719.774695 292.2906073 9765.938989 402.4207687 9870.836029 186.0938065 9872.134473 393.8552615 10333.20544 279.3949377 10371.77598 345.0105482 10571.30686 388.1239829 10589.69492 366.519043 10776.79766 414.9174443 10884.2033 322.3979354 11205.92459 455.7236383 11236.68947 403.7180484 11379.80938 295.8479004 11435.30938 323.7734254 11477.37732 299.8750787 11729.66094 367.1207894 11860.3726 318.9111171 12586.32542 325.2265403 12830.27015 339.7275524 12835.68402 245.1016034 12872.4041 338.1098008 13021.69283 417.4150011 13243.3243 369.8984969 13479.58677 387.4112045 13511.23411 392.1631232 14515.2896 468.7921051 15196.25283 405.0797861 15239.95011 407.9835455 15275.15347 181.9203583 15584.91104 379.1465331 16083.64004 234.2012662 16200.91641 218.1268616 16249.03281 370.9373237 16377.52939 337.4047184 16447.2873 328.5417312 16891.26023 434.9678574 17048.40376 452.5169626 17152.98461 364.6352233 17443.4832 378.2741699 17514.52417 396.4122794 17628.28713 243.3825898 17670.52009 266.6836257 17819.86094 393.044714 17851.64469 400.6463154 18131.94152 237.1030611 18691.02578 386.2412011 18762.8709 338.9562723 18818.58843 394.5288029 18889.31794 322.9754236 19069.49902 379.949566 19184.05977 333.8725113 19260.01875 222.688776 19263.88816 180.2944031 19864.09219 385.4212317 19884.59177 296.9524832 20088.31289 342.3746062 20403.08901 397.7888619 20790.47812 247.0389702 21066.78049 254.0181274 21527.17656 390.9630231 21770.26047 219.946246 21841.32578 371.6218682 21899.22923 389.2214708 22435.28872 350.4210457 22517.84126 330.9925132 23339.91548 336.3318055 23481.78402 327.5992544 24220.75234 326.1320516 24659.47791 192.6493803 24849.77256 212.3566887 25919.12031 357.8347653 26015.87777 355.4227382 26947.76641 353.7218343 27149.90652 344.2817926 27727.59976 319.7268982 27910.45032 249.9220358 28534.32903 324.5383054 29200.27065 329.3455919 29529.17505 360.5194718 29873.28831 272.9579822 29904.96836 343.1868749 30058.73486 381.3160448 30079.98411 369.3408044 30905.96369 375.3882938 31008.33628 311.4238022 31277.49773 251.4465451 31455.95664 450.9646513 32098.40243 341.2854492 32389.64906 260.8636596 33046.47917 334.9943217 33766.58191 331.569288 34253.18281 264.3459647 35129.37812 354.8021223 35197.12959 372.6710965 36465.08091 365.9106725 37011.64238 250.6944696 37026.25896 333.1159163 37546.25769 312.3135092 38002.23516 352.7775792 38399.98354 315.0429439 39362.40957 295.333761 39531.31469 383.3930633 39590.42158 363.9746426 40709.79414 377.13002 41570.78145 263.6842323 42840.09989 252.7564281 47249.60059 367.9883388 47806.83404 237.8917881 47831.17769 277.4277692 48741.07188 449.5719069 49311.25179 294.6285606 49837.08713 293.8486036 50087.54846 268.3529178 50862.46563 356.816571 51281.38541 190.1526796 51325.53037 317.9859122 51362.19771 361.2168539 51788.63906 310.4738288 51938.04418 226.0955831 52202.77839 301.74051 52801.50575 194.8768778 53123.34922 275.9620867 53147.5502 274.5794624 53521.47974 194.2763636 53616.1625 321.010525 53940.97739 195.5575744 53967.48281 316.1748345 54171.04199 191.7880564 54471.6498 184.4099044 54749.32521 362.4421736 55384.99805 197.8474238 55704.90146 247.6807492 56671.76387 209.1564577 58469.36157 185.5340685 59632.29688 348.4120447 60958.91593 313.3772789 61258.65723 225.0462137 62725.27651 261.3926945 62770.85313 253.3095944 63765.2375 307.4849768 66640.61891 275.3105568 66762.58303 309.0542769 67855.92607 374.402774 68240.11709 208.3906265 69680.4207 210.194852 70080.2165 236.489394 70172.07188 300.8019631 73381.07025 304.4715559 75464.37109 222.0543154 76474.45234 265.2787553 76717.51191 239.2025021 77971.05754 262.5292911 78593.47476 220.8030179 79387.92557 276.856658 79416.68477 223.6164431 80958.70596 248.9467181 81884.4574 351.5505601 82348.90371 293.1429362 82706.43125 203.7759749 82899.95625 205.5752325 83415.39708 193.1923184 84619.39746 303.1512221 84978.89531 267.3681494 85003.44888 297.8983571 85107.12053 306.0006095 85432.54766 296.4074235 89740.3083 278.4622513 97765.81306 349.5150466 98034.27375 299.3150729 100965.5789 204.6746652 102515.7519 245.6882571 102907.3838 234.9255021 103344.9243 233.2838844 104340.9257 279.9524272 105851.7053 281.2564549 109008.8312 206.9703672 112163.975 211.2825104 113063.9352 359.3359161 114728.7549 219.3224741 115937.7903 191.0369948 122742.5614 231.541166 125151.2872 179.6674737 125384.9705 181.1857542 126693.928 182.9608304 133213.1339 196.9367682 137616.2363 291.7229849 137676.6892 273.6760544 141531.9354 272.0812925 141689.6322 259.5621388 149091.7117 244.051233 150869.1823 288.634704 157784.918 217.5108078 158782.0699 184.9888805 162986.6557 290.1927399 174616.1045 287.1038227 188289.0063 347.745946 198030.1686 189.3926578 220635.5469 200.1705395 248379.0076 242.7116163 266407.9931 188.3223363 270891.5563 199.3162645 271880.3352 228.797935 274440.9202 227.3443671 275929.6625 230.2254795 283111.9684 214.7686058 296589.442 241.2276482 298559.4429 213.2774504 308194.6076 283.1858049 318226.1743 216.1894052 319326.8367 255.207589 323914.7527 202.6914627 333435.3061 285.5479496 354022.0708 258.0877926 358048.0253 270.5014086 408212.0281 256.470384 426676.5536 187.1448824 442221.9199 346.8825007 525667.472 201.1940588 566846.9164 284.3397571 887916.4859 269.3208002 1193994.806 END IONS BEGIN IONS SPECTRUMID=1333 NAME=Allopregnanolone (LMST02030130) SMILES=[C@@]12([H])CC[C@@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(=O)C)CC[C@@]21[H] FORMULA=C21H34O2 INCHI=InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 ADDUCT=[M.]+ PEPMASS=419.0000 COLLISION_ENERGY=N/A RTINSECONDS=15.29 CHARGE=1 SOURCE_INSTRUMENT=Thermo Quantum triple quarupole MS interfaced with Trace GC Ultra (Thermo) ION_SOURCE=EI IONMODE=Positive PI=Ruth Andrew Num peaks=305 287.0470735 457.7498915 379.778265 958.4893121 278.173253 1002.467014 272.381284 1238.446615 420.367547 1360.728882 444.5014038 1875.162109 483.557665 1908.496002 471.2694995 1970.630712 441.3412928 2121.044054 257.9052609 2352.120226 381.0846246 2867.437093 318.213851 2885.555773 458.4110622 3088.852539 353.9929171 3550.174516 300.1841981 3695.633735 473.2085149 3835.997124 481.574918 3897.455065 367.4617207 4140.864475 348.2625152 4478.972493 339.0987244 4537.682292 335.8871372 4845.122152 461.685615 5152.38265 291.5564617 5235.739475 477.9906198 5373.110596 269.9084686 5732.901042 321.0816109 6155.818142 386.1981966 6255.851617 276.6553955 6922.323568 476.3303191 6955.770142 333.9176609 7232.06174 356.8465988 7781.256066 366.7306201 8079.227709 417.5367333 8211.39407 377.2079363 9066.540365 309.1536275 9072.242242 416.1088668 9518.073541 236.8263743 10215.28125 271.2428026 10435.49935 247.0645076 10909.87337 310.7299277 11354.29574 382.958074 11376.20573 189.2026419 11604.97125 446.5770883 11883.21077 341.7698113 12142.3221 289.9136252 12476.23687 369.4651286 12482.42277 340.2571667 12748.36542 198.2068987 13091.90625 350.1168949 13106.34427 202.1651662 13437.13498 465.0424663 13647.50206 352.13539 13725.09338 324.943998 14419.70779 313.0935955 15257.47418 368.4151117 15347.33344 383.8539216 16082.13048 381.9362114 16130.15461 352.9035376 16154.49641 464.3099135 16506.08955 394.6577393 16555.07785 259.5011902 16699.60156 484.6511906 17010.35215 238.2074083 17779.31858 443.3494628 17873.11523 261.6416851 17972.23518 379.1167802 19474.23584 385.4653366 19549.1818 375.6696573 20022.1237 312.4619469 20446.08464 343.2955328 20567.46311 337.5186686 20806.42337 386.9253572 20846.99306 358.3573551 21296.6674 477.2785423 21822.90854 479.1048436 22098.18215 431.119286 22166.43694 356.0329135 22810.32595 349.1175198 22991.77983 482.9407755 23258.05172 371.1105781 23266.90728 380.3979914 23420.62174 295.0908186 23507.07099 293.1686578 23597.81513 355.0799467 24502.95287 445.1107179 24529.31859 357.7524811 25107.44081 436.5109469 25819.75703 360.6688654 26734.00081 398.5759474 26740.2806 339.6258927 27175.02062 480.9897591 27214.25957 325.7337396 27423.09831 341.1232744 27477.75266 323.4954153 27603.60579 434.3139073 28161.4884 475.7190343 28287.02344 324.2327947 28383.30485 419.0752285 28737.64076 435.1570329 28950.32867 223.9260101 29128.35156 350.9231286 29472.44491 280.1407213 29844.35699 435.9283128 30090.92578 242.2474546 30142.45747 469.2070412 30251.06179 322.6883512 30300.76308 311.2962423 31114.04308 303.0582011 31128.48991 429.8663625 31284.37522 425.7374248 31614.55838 362.1351587 31864.3897 332.3526428 31932.07199 359.2709802 32085.91753 472.2504318 32367.99702 470.6649451 33041.60406 338.4014817 33115.40831 293.9581109 34458.8406 474.2018046 36114.6317 296.1044252 36148.08735 465.9941038 36802.0179 304.0350052 38253.16493 445.7000831 39560.73459 207.0812967 39627.23134 285.6378577 39678.11258 302.3421813 40663.4413 428.2476294 41286.12624 365.5103135 41295.05819 309.7423029 41442.46206 208.7166682 41630.06793 392.9485216 42189.41048 240.3293212 42690.63919 456.0964525 43003.73955 232.0948571 43050.77903 457.5007738 43450.94638 347.5661575 44591.6161 344.4002125 45426.50586 296.6672559 45718.47714 233.4177888 46957.74783 220.0843624 48018.21294 268.3144071 48310.94076 277.4768746 49255.32525 455.1620626 49350.91059 453.4506323 49632.5947 229.0213069 49681.98812 275.9818874 49715.98692 318.7884613 50161.55534 467.6417371 50322.0316 278.9344734 50376.61762 286.325403 50779.20703 462.912381 51372.37406 214.292561 51637.93544 334.974539 51688.02159 427.5605208 51754.78177 236.0857481 51861.81679 267.4432549 52010.07357 269.0814735 52452.94097 336.4302802 52739.53809 364.085232 53269.20671 292.1990571 53277.12071 255.7991604 53375.61263 273.2466196 54253.34191 459.2202199 54493.07864 218.5627045 54880.824 448.6967221 55505.2087 290.6456801 55755.569 234.1793718 56216.04091 235.001496 56233.80718 439.072763 56788.56087 326.6716199 56828.85026 447.286402 57377.93007 274.5845236 57512.85802 442.2000653 58713.53378 201.0137787 58793.55729 317.0448365 59128.46061 433.5321098 60790.89928 232.8282305 60890.81467 443.9122962 61068.48239 205.018525 61528.56087 403.1658187 62275.87793 308.1550969 62965.16406 450.5141217 63623.13639 289.1700941 63781.34068 227.4252246 63927.86523 207.9068714 64307.58073 205.6409994 64696.51644 461.0128457 64932.88369 428.9697793 65052.32419 437.4211515 65919.54259 422.1750553 66393.25144 410.2786063 67041.60183 181.9128513 68320.41949 315.4085734 68478.02083 401.0822044 68777.59961 306.5117424 69251.34809 270.5171326 69418.29644 271.8492235 71515.40506 287.823559 72167.36827 440.5371854 72728.75304 376.2550888 74233.52734 430.4954571 74296.98014 204.3305298 75551.71365 402.6395443 78127.58152 374.2418502 78458.58355 206.4752266 79671.04427 262.2343727 80481.03961 346.215755 80881.90961 258.8535189 81240.3954 321.7370341 81590.92692 194.0744717 82295.58203 180.5287366 83855.77474 396.8281859 84754.72651 426.2754809 84774.22005 237.3985408 85188.36068 181.2214645 85904.54536 249.2199148 85912.68479 333.3049765 85943.98134 300.9641471 86521.84191 432.1945358 88048.91471 231.2066721 90007.17643 423.0797665 90397.1551 266.6632772 91372.79861 331.6877472 94504.48372 451.899851 95385.77344 212.6132556 96773.125 194.9875315 99293.21354 263.417324 99572.21224 219.5097044 100136.6265 416.8114943 100222.7077 410.8489935 101018.8054 260.4107438 101034.231 418.1538938 101612.8382 184.0500775 105718.7453 399.3001626 107574.7102 179.7725624 108039.4384 196.1092631 109715.1037 203.5955246 110047.1491 424.553806 111631.1324 228.2358093 113880.3329 305.3125119 115855.3715 253.1626471 117786.5104 329.8855898 121464.1709 372.5281959 123077.278 421.039798 123087.937 254.8274873 124112.8077 401.9599556 125187.8333 250.2038921 125339.4733 415.3491923 125705.2641 256.3596582 126430.7878 400.1569013 126555.7555 284.3896917 126714.5319 217.9518378 126904.7094 257.2859204 130624.2789 265.1473305 131009.1666 395.2712221 132680.2969 396.0261906 134369.3792 251.6851411 142175.5273 247.8543035 147124.7168 209.5063688 147767.5961 192.8946422 148188.2676 202.7250561 152205.2696 413.8909226 156981.6375 221.1487349 157605.2289 398.0245024 158968.0072 412.2935119 160536.0996 407.4937688 165602.8233 419.6002313 165959.8698 299.5391256 167721.96 409.0172152 168807.0725 191.4110904 171560.5705 222.9824888 177303.3025 246.1964742 181772.076 320.2906795 183219.9907 239.2500797 212410.4035 328.4528411 220034.3047 393.7966925 225698.3045 189.977038 228544.6745 314.4070898 243389.0495 183.0554657 246258.3895 392.1876271 246967.3776 201.5322242 250108.0405 244.5034954 251166.2661 186.4454414 256188.9089 197.2010886 257617.6133 230.1537274 263286.403 200.4025052 263401.1099 216.5218789 264099.4084 226.7892547 264207.7292 213.2034374 269609.5734 405.9513063 271835.8776 187.225455 283722.6578 188.3875606 291181.4497 282.9070933 302717.3896 390.9449453 330921.4104 211.192802 341313.9779 281.3965106 442518.0388 298.3155592 444949.8769 404.464752 477205.5924 185.1541216 536589.1668 225.2367663 542358.3867 199.175543 620861.916 243.1537087 649064.0286 215.2508984 760101.4045 241.3324993 865826.9997 389.7447252 1324528.336 388.4824149 3911801.505 END IONS BEGIN IONS SPECTRUMID=1309 NAME=PGF1alpha (LMFA03010137) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H36O5 INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=355.2490 COLLISION_ENERGY=30 RTINSECONDS=9.12 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=58 55.98465729 4167.575684 56.3093338 3607.183838 57.97418976 3967.797363 57.98963165 3477.713379 59.86585999 3515.969238 62.62458038 3076.994629 66.95943451 3365.252686 70.68135834 3990.775146 71.01345062 8518.804688 73.14094543 3449.099609 81.88783264 3739.12085 85.06555939 3683.995605 87.40235901 3142.647217 89.51399231 3549.407959 90.5139389 3327.781006 96.78244019 3574.480225 98.14374542 3241.343994 102.2893906 4311.59375 104.1130371 3631.48999 132.7780457 3827.937744 162.2450104 4087.350586 167.1438904 14759.33301 170.4667816 3646.013184 171.1024475 7251.386719 174.7855835 3633.979736 183.1389008 8273.996094 188.9630127 4221.364746 193.1233215 7891.529297 193.1595917 6953.884277 195.1751556 17346.46875 209.1546326 12881.04883 211.1339569 141098.4844 216.1306305 4090.804688 219.1389923 38308.98047 221.1547089 11778.54199 235.9885406 4258.574219 237.1495667 93212.27344 249.2221985 20759.64453 255.1596985 5403.405273 257.2273865 4825.241211 263.2016602 11847.44629 265.2174072 30855.75586 275.2012939 19910.25977 275.237915 9043.897461 283.2277832 11501.90723 291.2331543 25103.875 293.2123108 387555.7188 293.2486267 7662.145508 294.2154236 6766.492676 301.2172546 86138 311.2228394 1576193.375 312.2261658 29390.24805 312.973175 5309.033203 319.2278442 199483.0938 337.2385254 144902.8125 346.3409729 4349.473145 355.2490845 753652.625 356.2525024 15331.09668 END IONS BEGIN IONS SPECTRUMID=1310 NAME=PGF2alpha (LMFA03010002) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=30 RTINSECONDS=9.07 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=92 52.341938018799 2437.859375 56.852870941162 3054.8442382812 59.013439178467 15777.225585938 59.424278259277 3198.1987304688 60.147159576416 2721.1965332031 61.079727172852 2811.49609375 63.733776092529 2591.2104492188 69.034301757812 4253.3383789062 71.013633728027 14965.499023438 71.269050598145 2552.2805175781 73.429344177246 2752.3386230469 74.88094329834 3026.1184082031 83.05004119873 12420.615234375 85.065780639648 3138.7424316406 91.243621826172 2914.8596191406 97.065856933594 3434.8000488281 99.081512451172 11530.58203125 101.20101165772 3142.2644042969 104.62155151367 3181.8974609375 109.0658493042 4977.7739257812 111.08148956299 26695.22265625 111.3729095459 2642.0036621094 113.09719085693 16035.776367188 119.08647918701 3628.4770507812 123.08130645752 3058.5222167969 125.0973815918 4263.396484375 125.79950714111 2648.6437988281 128.95664978027 2809.9814453125 129.05560302734 5189.4965820312 130.72256469727 2775.6857910156 135.11778259277 4125.7880859375 137.09698486328 5388.869140625 139.11291503906 5086.1440429688 141.8815612793 2643.2631835938 155.85420227051 2805.5051269531 165.12117004394 2583.2673339844 165.12841796875 65160.0390625 166.78059387207 3259.7316894531 168.51870727539 3118.8762207031 171.10264587402 71972.7109375 173.13354492188 29139.2734375 176.98802185059 4257.80859375 180.11553955078 4697.5688476562 181.12333679199 25793.876953125 182.68792724609 2929.1655273438 183.13908386231 4371.3349609375 185.15470886231 5868.6508789062 191.10794067383 16654.9296875 191.14410400391 29111.326171875 193.12333679199 134393.75 193.15977478027 52739.4296875 194.92805480957 4737.2534179688 194.95545959473 5066.9028320312 201.16506958008 7230.7836914062 205.15956115723 3321.0288085938 207.13920593262 3641.3635253906 209.11833190918 107040.53125 211.17039489746 22909.6640625 217.12341308594 34596.3984375 217.1955871582 3045.6586914062 219.1389465332 17830.7890625 219.17559814453 20120.560546875 221.11819458008 25346.671875 229.19606018066 14874.467773438 235.13400268555 46746.25390625 235.20671081543 5762.7016601562 237.18635559082 4284.8520507812 247.20683288574 130606.8046875 253.14404296875 4167.4306640625 255.21202087402 33270.4296875 263.20162963867 38761.55859375 265.21743774414 16498.59765625 273.18630981445 17531.12109375 273.22259521484 57413.38671875 279.19644165039 4243.158203125 281.21209716797 20482.052734375 289.21768188477 6846.9936523438 291.19677734375 231126.640625 291.23324584961 8262.8857421875 292.19958496094 3837.9475097656 299.20178222656 45278.03515625 309.2073059082 563837.1875 310.21063232422 13805.645507812 310.90740966797 5264.6484375 310.91641235352 23456.916015625 317.21224975586 72824.90625 319.51095581055 2926.6643066406 335.21148681641 5421.9682617188 335.22286987305 79127.0390625 353.23352050781 524887.625 354.23699951172 8674.4482421875 358.75015258789 2970.1037597656 END IONS BEGIN IONS SPECTRUMID=1301 NAME=PGD1 (LMFA03010049) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=30 RTINSECONDS=9.9 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=63 50.254810333252 1760.3126220703 51.498481750488 1570.1362304688 52.730907440185 1728.3697509766 53.361831665039 1982.4378662109 59.528347015381 1766.2730712891 61.644653320312 1721.9001464844 71.709159851074 1793.9031982422 73.909965515137 2058.9641113281 78.958641052246 1948.8367919922 82.38005065918 1861.8685302734 88.471122741699 1556.1237792969 91.246429443359 2216.12109375 96.960052490234 2252.6879882812 99.078033447266 1828.3608398438 101.28359985352 2036.5300292969 102.29605102539 1930.6038818359 106.83941650391 1706.0853271484 112.98529815674 2557.7907714844 115.48399353027 2639.9450683594 121.16575622559 2168.2966308594 122.57756042481 1640.7633056641 123.08140563965 24962.064453125 139.43693542481 1827.7387695312 153.86192321777 1984.5322265625 164.03100585938 1680.5678710938 170.80044555664 2119.6635742188 176.98793029785 3202.8544921875 189.95661926269 2178.7163085938 191.14395141602 27318.09765625 194.93728637695 3015.3305664062 194.95545959473 2641.6967773438 205.15972900391 24104.869140625 207.96734619141 4109.5859375 217.12292480469 10771.543945312 219.17562866211 2711.51953125 220.75790405273 2036.3214111328 223.16920471191 1733.9125976562 228.9893951416 3472.2976074219 235.13385009766 124042.1953125 236.04446411133 1925.8786621094 244.98429870606 2678.7158203125 245.00297546387 2678.64453125 248.99531555176 4055.2729492188 252.55451965332 2207.5334472656 253.14436340332 2804.8774414062 258.56811523438 2019.7325439453 264.99005126953 2468.8559570312 266.98620605469 2545.2507324219 272.97839355469 1987.0056152344 273.22232055664 103419.796875 292.98638916016 2876.576171875 293.00421142578 2904.4045410156 299.20141601562 7451.2534179688 302.83193969727 3217.4565429688 309.16836547852 2000.509765625 310.90631103516 3322.53125 310.916015625 25298.181640625 312.97439575195 2442.0847167969 312.99066162109 3415.9760742188 317.2119140625 191964 332.97900390625 3903.4279785156 352.92599487305 2316.6394042969 353.19985961914 12101.524414062 END IONS BEGIN IONS SPECTRUMID=1302 NAME=PGD2 (LMFA03010004) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=30 RTINSECONDS=9.9 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=62 50.837051391602 1446.0780029297 51.764984130859 1438.4515380859 55.502780914307 1337.3216552734 55.589614868164 1411.8087158203 58.667709350586 1536.2972412109 59.013408660889 5507.1904296875 59.870162963867 1357.8977050781 67.038909912109 1232.2318115234 82.287109375 1547.4844970703 85.422286987305 1336.1021728516 87.181533813477 1518.2612304688 91.247665405273 2404.3959960938 97.032531738281 1452.5928955078 99.59659576416 1439.9249267578 102.29769134522 1564.478515625 102.29968261719 1771.6097412109 108.16946411133 1640.5153808594 109.0657043457 1991.0102539062 111.03463745117 1444.8642578125 115.48593139648 1617.814453125 120.33722686768 1557.5373535156 121.06594085693 2312.84375 122.44181060791 1319.5897216797 122.7163772583 1549.6960449219 123.08132171631 1587.3269042969 129.35401916504 1266.7093505859 131.39654541016 1566.6507568359 131.76943969727 1426.6857910156 134.5498046875 1468.2802734375 141.07934570312 1730.5792236328 141.6100769043 1417.0205078125 146.83448791504 1498.830078125 149.83369445801 1464.2774658203 150.83650207519 1562.3690185547 152.35331726074 1425.6907958984 158.07356262207 2756.1911621094 158.4997253418 1520.3530273438 161.09712219238 3946.6398925781 187.00982666016 2620.0280761719 189.12832641602 111332.7890625 192.83103942871 1784.5275878906 192.9582824707 13206.805664062 199.93867492676 1633.47265625 201.02555847168 1699.4572753906 202.90905761719 1540.9919433594 203.14398193359 9554.8486328125 207.10223388672 2006.3555908203 217.15980529785 1602.435546875 231.1026763916 3510.4406738281 233.11814880371 19070.162109375 238.69738769531 1694.8688964844 271.20669555664 128151.671875 272.2102355957 2670.9050292969 278.74496459961 1766.0504150391 297.18594360352 4027.8581542969 302.83422851562 4093.814453125 315.19635009766 21048.962890625 322.56362915039 1858.3459472656 333.20684814453 2088.7707519531 341.9778137207 1497.4580078125 351.08731079102 2986.4057617188 351.18399047852 1991.3902587891 END IONS BEGIN IONS SPECTRUMID=1303 NAME=PGD2-d4 (LMFA03010007) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H28D4O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=355.2429 COLLISION_ENERGY=30 RTINSECONDS=9.88 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=59 52.298183441162 1038.2182617188 52.978530883789 997.91046142578 53.413269042969 1263.2301025391 55.257484436035 1042.1418457031 59.013416290283 5092.62109375 63.88695526123 967.48883056641 63.973644256592 1109.2972412109 66.966079711914 1181.3129882812 67.012115478516 1152.7841796875 68.056083679199 1101.0098876953 81.857383728027 1057.9641113281 91.209983825684 1707.9638671875 107.0503616333 1352.0369873047 115.43726348877 1912.9554443359 118.383934021 1063.54296875 121.06566619873 2149.9621582031 121.70227813721 1117.9796142578 122.07245635986 1612.2100830078 122.66792297363 1238.9339599609 130.22741699219 1154.6066894531 131.34266662598 1506.7943115234 150.77732849121 1122.9451904297 153.71664428711 1136.5750732422 157.78936767578 1177.666015625 160.08610534668 1116.1527099609 163.109375 2183.6743164062 170.94961547852 1035.9072265625 177.12199401856 1521.5014648438 179.13780212402 1930.2329101562 189.12852478027 1867.0437011719 191.13774108887 2372.1469726562 193.1534576416 162607.4375 203.14396667481 8923.62109375 204.15042114258 2233.8322753906 208.35427856445 1212.1303710938 210.99865722656 2198.9736328125 213.0080871582 2056.7109375 213.14353942871 1226.2135009766 218.16577148438 2175.56640625 218.99998474121 1514.3028564453 219.17222595215 2264.4362792969 231.00538635254 1573.5192871094 235.12777709961 3779.1311035156 237.14329528809 32732.74609375 239.15924072266 1912.6901855469 244.6516418457 1136.7904052734 245.18795776367 2523.6647949219 275.23168945312 183189 276.23550415039 2510.7509765625 293.24240112305 2729.1733398438 295.09609985352 2869.8986816406 297.15240478516 1575.3966064453 301.21084594727 4789.9936523438 319.22149658203 39380.74609375 337.23233032227 4204.6264648438 349.78237915039 1110.5676269531 355.00213623047 1183.8846435547 355.19381713867 1197.5063476562 355.24362182617 1422.2996826172 END IONS BEGIN IONS SPECTRUMID=1304 NAME=PGD3 (LMFA03010142) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1 ADDUCT=[M-H]- PEPMASS=349.2020 COLLISION_ENERGY=30 RTINSECONDS=8.62 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=63 50.87947845459 1129.6760253906 55.493507385254 1299.4296875 55.968772888184 1036.5267333984 58.810985565185 999.15209960938 59.01342010498 3476.5212402344 61.262203216553 1159.4561767578 68.077346801758 1253.3481445312 73.907470703125 1289.6455078125 74.441070556641 1100.5775146484 75.257850646973 1086.5203857422 79.037704467773 1221.9953613281 81.891227722168 1389.1616210938 91.243560791016 1597.8284912109 94.412322998047 1303.1243896484 95.050247192383 1684.1416015625 105.76065063477 1261.4609375 107.05005645752 1756.5024414062 108.49501800537 1136.4033203125 109.89194488525 1477.9409179688 110.07720947266 1161.904296875 112.38623809815 1288.9083251953 121.06579589844 3926.4692382812 129.61000061035 1243.8488769531 135.08145141602 2359.5617675781 142.72196960449 1188.2808837891 150.83067321777 1400.3065185547 152.99671936035 1264.9185791016 158.07350158691 3479.3581542969 159.48364257812 1161.1533203125 160.08915710449 1852.5578613281 160.53199768066 1266.9748535156 161.09686279297 1498.1674804688 179.1981048584 1162.9826660156 187.11277770996 3182.7414550781 189.12832641602 101765.8828125 191.14453125 1291.5894775391 197.95727539062 1305.8251953125 199.11318969727 1404.9664306641 201.12843322754 5275.4204101562 215.14422607422 1603.7602539062 217.08642578125 1533.7833251953 222.81530761719 1128.4191894531 224.99813842773 1551.7346191406 225.01472473144 1891.6606445312 231.10264587402 1779.291015625 231.37301635742 1292.1887207031 233.11807250977 19171.314453125 235.13389587402 1437.4295654297 237.91973876953 1237.9743652344 244.98460388184 2490.5378417969 245.00387573242 1572.4881591797 260.97833251953 1670.8419189453 265.01025390625 1268.6490478516 268.98510742188 2220.5075683594 269.19091796875 82159.15625 287.20196533203 3352.7739257812 288.99099731445 3260.2365722656 298.822265625 1268.0061035156 302.83682250977 2397.2590332031 308.99774169922 2169.1875 313.18115234375 3102.9868164062 329.00408935547 1340.4604492188 343.82177734375 1281.2126464844 END IONS BEGIN IONS SPECTRUMID=1305 NAME=PGE1 (LMFA03010134) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2333 COLLISION_ENERGY=30 RTINSECONDS=9.73 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=79 50.685699462891 2062.0415039062 52.508460998535 1861.7507324219 59.013465881348 9843.6201171875 62.225631713867 1746.0489501953 66.665222167969 1580.4376220703 67.087272644043 1691.9709472656 69.03434753418 2021.4603271484 72.979820251465 1790.2264404297 73.909927368164 2630.46875 81.047355651855 1679.3295898438 82.696243286133 1569.3603515625 82.78719329834 1817.0554199219 86.575408935547 1680.3541259766 88.191909790039 1533.9906005859 93.312599182129 1996.1181640625 96.960227966309 3602.99609375 99.293022155762 2237.9699707031 104.63385009766 2095.5041503906 108.55836486816 1942.0207519531 109.06588745117 10832.241210938 110.08081054688 2239.6030273438 111.08157348633 2790.8273925781 112.98552703857 2329.7348632812 113.09720611572 40225.96484375 115.48393249512 2911.0612792969 116.89742279053 2011.6912841797 121.06580352783 2898.6398925781 123.08159637451 7008.5141601562 132.60516357422 1584.7563476562 134.32815551758 1947.9002685547 137.09704589844 21701.181640625 139.75637817383 1717.8337402344 149.53865051269 2001.1760253906 150.83419799805 2459.4584960938 163.11274719238 4426.9135742188 164.41098022461 1702.9255371094 176.98820495606 4893.7309570312 177.12864685059 9454.9599609375 179.14402770996 2496.0307617188 185.1183013916 9226.421875 189.95681762695 3127.6572265625 190.13633728027 2761.6477050781 190.95014953613 1797.6287841797 191.14421081543 53495.03515625 193.15974426269 3398.9990234375 194.92805480957 2706.0202636719 194.93756103516 3446.7600097656 194.95550537109 6068.71875 197.11837768555 3980.7839355469 199.11267089844 2196.6872558594 202.84915161133 2096.1669921875 207.96768188477 4127.4462890625 209.11839294434 37475.96484375 216.38648986816 1849.8228759766 217.12362670898 9182.99609375 219.17544555664 34558.234375 221.11840820312 52550.63671875 223.13400268555 39910.73046875 231.10266113281 2500.1762695312 231.17611694336 1930.6938476562 235.13403320312 277493.71875 245.07974243164 1892.9931640625 245.19128417969 3956.0925292969 255.21226501465 6702.876953125 268.90588378906 3693.9333496094 271.20721435547 5587.31640625 273.22256469727 276800.6875 274.22650146484 2818.8588867188 277.1926574707 1988.3973388672 278.40887451172 1855.1455078125 289.21728515625 2442.9743652344 299.20147705078 15751.265625 302.83267211914 3812.0239257812 310.90734863281 3757.1396484375 310.91650390625 24373.810546875 317.21221923828 563890.1875 318.21575927734 6070.1694335938 335.22290039062 39475.9609375 353.20037841797 78689.8515625 END IONS BEGIN IONS SPECTRUMID=1317 NAME=Tetranor-12R-HETE (LMFA01050143) SMILES=C(=C/C=C/[C@H](O)C/C=C\CCCCC)/CCC(=O)O FORMULA=C16H26O3 INCHI=InChI=1S/C16H26O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h6-10,13,15,17H,2-5,11-12,14H2,1H3,(H,18,19)/b8-7-,9-6-,13-10+/t15-/m1/s1 ADDUCT=[M-H]- PEPMASS=265.1809 COLLISION_ENERGY=30 RTINSECONDS=15.86 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=28 50.375434875488 4162.1083984375 56.178741455078 3828.6166992188 59.013324737549 5893.9765625 61.08101272583 4501.0600585938 63.405696868896 3680.6604003906 64.451217651367 3681.6398925781 88.647941589355 4016.3110351562 90.94214630127 3836.5327148438 91.05517578125 4943.8081054688 96.959976196289 24687.7421875 100.08428955078 4135.609375 101.56311798096 4533.5419921875 109.06572723389 335909.34375 112.9847946167 6770.2490234375 138.96580505371 4450.5908203125 139.11322021484 4957.8046875 165.11251831055 6056.29296875 165.12821960449 50466.8828125 203.18037414551 9101.8154296875 204.99092102051 5378.470703125 216.98986816406 16646.099609375 217.06896972656 4741.6513671875 221.19197082519 4931.513671875 224.99499511719 5101.427734375 244.98204040527 24736.375 264.98870849609 29706.41015625 265.14788818359 92466.6640625 265.17672729492 4092.7302246094 END IONS BEGIN IONS SPECTRUMID=1318 NAME=TXB2 (LMFA03030002) SMILES=C(O)(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC FORMULA=C20H34O6 INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 ADDUCT=[M-H]- PEPMASS=369.2283 COLLISION_ENERGY=30 RTINSECONDS=8.16 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=59 52.83028793335 875.51153564453 54.04683303833 836.28057861328 54.602401733398 882.69049072266 55.511455535889 818.46447753906 57.034107208252 974.87536621094 59.013454437256 1285.7401123047 61.702011108398 943.04809570312 66.71321105957 847.7998046875 69.03426361084 2466.7348632812 71.741287231445 801.916015625 91.24382019043 934.16186523438 91.246879577637 1274.9301757812 98.217582702637 958.17926025391 99.64461517334 764.1142578125 112.98539733887 2392.3754882812 113.41658782959 812.85534667969 125.09703826904 7563.2016601562 131.37333679199 883.99786376953 141.09204101562 1561.3328857422 141.62590026856 931.12396240234 144.17878723144 847.80853271484 151.07632446289 1007.4848022461 151.11251831055 5598.9584960938 158.1897277832 793.59344482422 159.08131408691 998.40563964844 163.11264038086 1080.3708496094 165.82244873047 876.06591796875 167.10768127441 3383.0092773438 168.0051574707 874.93115234375 169.08686828613 143747.09375 175.63903808594 900.5625 177.09191894531 11205.5234375 183.31376647949 833.33197021484 185.62986755371 827.49603271484 191.10784912109 2635.8579101562 192.49855041504 1005.8799438477 195.10250854492 55846.5703125 199.89036560059 794.20434570312 200.96113586426 866.73236083984 202.32305908203 821.98327636719 215.59881591797 934.86950683594 217.00236511231 1086.5513916016 219.10215759277 990.71276855469 227.02377319336 1208.3026123047 235.13430786133 1081.4837646484 244.98382568359 1753.3962402344 245.00314331055 953.66693115234 245.19143676758 1502.4057617188 282.89901733398 3331.7587890625 287.08142089844 1177.9484863281 289.18060302734 8762.7255859375 302.83261108398 2368.3479003906 307.1911315918 1319.2316894531 325.05432128906 1222.8298339844 326.88864135742 3485.0942382812 328.98486328125 1269.1820068359 360.44067382812 878.31921386719 369.04467773438 1865.669921875 381.01565551758 1126.7928466797 END IONS BEGIN IONS SPECTRUMID=1319 NAME=TXB2-d4 (LMFA03030010) SMILES=C(O)(=O)CC([2H])([2H])C([2H])([2H])/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC FORMULA=C20H30D4O6 INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=373.2534 COLLISION_ENERGY=30 RTINSECONDS=8.14 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=45 51.703929901123 875.52935791016 58.76766204834 780.64581298828 59.013446807861 3694.5900878906 63.73282623291 764.29925537109 71.473670959473 1030.0399169922 77.632194519043 820.85412597656 80.247970581055 925.62158203125 81.878524780273 981.54095458984 82.459976196289 845.26580810547 86.879524230957 821.15283203125 87.922134399414 886.37634277344 88.974884033203 758.56201171875 96.262359619141 787.39892578125 102.27690887451 1449.1348876953 102.41845703125 852.80200195312 112.98543548584 1152.4443359375 115.46185302734 1330.5950927734 122.39956665039 878.78283691406 127.00131988525 1351.0695800781 129.12228393555 5609.9189453125 131.3681640625 1027.6696777344 140.33851623535 843.85388183594 141.01696777344 1009.6152954102 145.11720275879 1863.6867675781 155.13787841797 5249.6552734375 157.39474487305 839.6298828125 171.13269042969 2495.5556640625 173.11198425293 122929.7890625 174.52958679199 821.0654296875 174.9338684082 1024.3065185547 181.11724853516 7064.1372070312 195.13272094727 2884.8908691406 199.12773132324 51046.64453125 209.90211486816 2100.9721679688 231.96678161621 977.44030761719 237.31723022461 1056.0249023438 241.19075012207 858.06518554688 267.00924682617 1068.1979980469 279.43276977539 911.54913330078 289.60894775391 884.72540283203 293.20593261719 6804.2548828125 295.6305847168 973.86627197266 302.83322143555 1875.2998046875 328.18661499023 900.38446044922 343.29364013672 826.62927246094 END IONS BEGIN IONS SPECTRUMID=1320 NAME=TXB1 (LMFA03030008) SMILES=C(CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)OC(O)C[C@@H]1O)(=O)O FORMULA=C20H36O6 INCHI=InChI=1S/C20H36O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18+,20?/m0/s1 ADDUCT=[M-H]- PEPMASS=371.2439 COLLISION_ENERGY=30 RTINSECONDS=7.85 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=55 52.147491455078 872.24578857422 52.350105285645 727.24407958984 53.186756134033 727.85125732422 54.935070037842 745.38543701172 55.373966217041 700.76086425781 55.864192962646 876.33050537109 59.01337814331 1807.4333496094 69.533111572266 904.48529052734 78.343376159668 816.34210205078 83.503173828125 916.35906982422 84.430526733398 873.11614990234 85.572929382324 866.02947998047 88.898368835449 895.43933105469 91.251846313477 1056.7673339844 93.476203918457 886.52160644531 93.996490478516 969.2744140625 102.30260467529 1071.2253417969 104.66142272949 940.10437011719 106.22761535644 848.18670654297 108.61558532715 970.99304199219 112.98543548584 1756.1002197266 114.63571166992 886.95684814453 115.26792907715 855.59393310547 115.49138641357 1038.1920166016 116.89723968506 1590.1696777344 126.98394012451 831.82629394531 127.96482086182 861.74279785156 131.40258789062 1081.8570556641 136.96676635742 1055.2152099609 144.62130737305 979.43853759766 145.96717834473 1951.2336425781 154.69059753418 870.59735107422 154.89993286133 858.38970947266 155.46771240234 849.44763183594 165.95697021484 1656.2429199219 169.12330627441 1643.0715332031 171.10252380371 134154.828125 174.94204711914 823.09204101562 183.50221252441 947.62377929688 188.94866943359 1096.1408691406 193.12327575684 3829.21875 197.1181640625 67560.625 207.96719360352 1529.56640625 224.25424194336 854.43133544922 226.99430847168 946.38580322266 238.87944030762 804.64379882812 239.99496459961 1045.8682861328 259.42504882812 909.12023925781 284.89895629883 1558.3822021484 290.98843383789 964.74627685547 291.1965637207 11095.122070312 294.41061401367 886.63836669922 302.83346557617 2662.7768554688 339.22891235352 1945.8547363281 382.68881225586 1045.3693847656 END IONS BEGIN IONS SPECTRUMID=1321 NAME=TXB3 (LMFA03030006) SMILES=C([C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)C/C=C\CC)/C=C\CCCC(=O)O FORMULA=C20H32O6 INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 ADDUCT=[M-H]- PEPMASS=367.2126 COLLISION_ENERGY=30 RTINSECONDS=6.98 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=50 51.318828582764 769.32482910156 51.632431030273 932.44067382812 55.063804626465 850.04296875 55.878002166748 921.17584228516 57.555648803711 838.88195800781 59.013385772705 1912.5987548828 63.405181884766 877.59716796875 65.549407958984 922.23028564453 67.028144836426 1066.6417236328 72.550765991211 934.52447509766 75.468101501465 850.36657714844 79.468170166016 942.10278320312 89.256805419922 867.88885498047 89.497116088867 852.59436035156 91.233329772949 1077.8076171875 91.237731933594 858.71734619141 99.089790344238 899.07641601562 100.0224609375 971.58148193359 102.28143310547 1205.2116699219 110.70890808106 819.63793945312 117.51327514648 823.18194580078 120.56284332275 854.01281738281 125.09696960449 2434.2626953125 131.37409973144 1046.3780517578 131.51329040527 980.11804199219 142.45404052734 1163.7056884766 151.11279296875 1405.3004150391 151.9016418457 844.7890625 159.08111572266 983.93377685547 169.08686828613 42673.2890625 174.99243164062 1645.2164306641 177.09187316894 2515.0324707031 194.97352600098 987.11236572266 195.10246276856 18132.634765625 196.97180175781 2732.59765625 202.98741149902 6061.63671875 203.02294921875 4030.2138671875 217.0029296875 7109.6655273438 227.62620544434 892.61401367188 250.16540527344 1079.4918212891 254.31793212891 947.06829833984 256.49383544922 879.72839355469 284.99548339844 1391.544921875 286.21673583984 889.54010009766 286.99468994141 857.12750244141 302.52270507812 918.45489501953 302.83380126953 2522.5080566406 308.59591674805 913.39916992188 316.92916870117 858.46228027344 371.94995117188 830.38922119141 END IONS BEGIN IONS SPECTRUMID=1322 NAME=delta-12-PGJ2 (LMFA03010020) SMILES=C1(=C/C[C@@H](O)CCCCC)\C(=O)C=C[C@@H]\1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=30 RTINSECONDS=12.49 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=92 55.692947387695 2052.84375 57.841369628906 2181.4304199219 59.013431549072 7949.0063476562 61.509170532227 2187.4973144531 64.329612731934 2474.8630371094 66.181610107422 2438.1516113281 67.149787902832 2220.0102539062 73.908424377441 2797.6394042969 73.960647583008 2153.4597167969 75.45726776123 2706.3315429688 78.289039611816 2076.6557617188 81.89111328125 2878.8630371094 90.891242980957 2496.3393554688 95.050148010254 5822.5981445312 97.06568145752 2558.888671875 106.73185729981 2181.5446777344 112.18634796143 2384.6599121094 115.96145629883 2600.1748046875 121.06578826904 11580.239257812 123.08150482178 3921.9399414062 128.33973693848 2472.6735839844 128.63090515137 2088.4477539062 131.39038085938 2601.1127929688 135.08154296875 4885.0190429688 153.18806457519 2631.5341796875 154.99211120606 2504.0661621094 158.07368469238 9134.484375 160.08926391602 4894.9892578125 161.09727478027 4180.919921875 167.21913146973 2073.353515625 171.11804199219 3577.8195800781 175.11268615723 13311.341796875 178.07891845703 2150.7673339844 185.00294494629 2800.31640625 186.99877929688 3305.8017578125 187.11276245117 8689.5966796875 189.12840270996 196611.359375 189.80030822754 2604.1748046875 191.14416503906 3443.4697265625 203.14407348633 19253.990234375 206.98704528809 4157.5986328125 207.10243225098 5066.6499023438 209.00286865234 6345.283203125 210.88359069824 2563.095703125 215.14443969727 3131.7514648438 216.80567932129 2384.9897460938 216.98915100098 2459.5876464844 217.15969848633 8103.8564453125 224.99702453613 4066.9521484375 226.99383544922 4727.7885742188 228.98913574219 6321.76171875 229.00929260254 4645.1884765625 231.10258483887 4508.755859375 233.0027923584 3544.2272949219 233.11837768555 22624.953125 234.76159667969 3180.7053222656 235.13383483887 23898.833984375 243.17546081543 3854.5227050781 244.98405456543 19210.677734375 246.9997253418 2523.2387695312 248.99563598633 10056.344726562 249.01556396484 3010.6520996094 250.59661865234 2272.9887695312 252.98997497559 5403.7641601562 254.68367004394 2333.1721191406 264.99029541016 13067.69921875 265.00909423828 2528.6728515625 266.98602294922 11722.022460938 271.2067565918 189786.625 272.97924804688 31879.298828125 272.99710083008 11299.868164062 273.01617431641 3211.3669433594 283.63510131836 2441.955078125 285.01596069336 2928.177734375 287.068359375 2416.3298339844 292.98501586914 25924.8046875 293.00344848633 17151.64453125 293.36892700195 2797.10546875 297.18627929688 6142.4125976562 302.83575439453 3690.9052734375 305.00381469727 2722.2634277344 305.08218383789 2944.3403320312 312.974609375 5018.6674804688 312.9912109375 24588.5546875 313.00939941406 10925.46484375 315.1965637207 21032.939453125 319.08630371094 2517.6674804688 332.978515625 18945.4765625 332.99737548828 24944.552734375 333.01647949219 8053.4814453125 333.07672119141 11377.4765625 333.20697021484 16472.298828125 END IONS BEGIN IONS SPECTRUMID=1323 NAME=Delta17, 6-keto PGF1a (LMFA03010149) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O FORMULA=C20H32O6 INCHI=InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h3-4,10-11,14,16-19,21,23-24H,2,5-9,12-13H2,1H3,(H,25,26)/b4-3-,11-10+/t14-,16+,17+,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=367.2126 COLLISION_ENERGY=30 RTINSECONDS=5.44 CHARGE=-1 SOURCE_INSTRUMENT=Thermo QExactive HF ION_SOURCE=HESI IONMODE=Negative PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb Num peaks=87 51.56737137 1163.570435 53.42218399 870.744873 53.89069366 765.3032227 59.01342773 1873.392944 63.2107811 910.9562378 70.62295532 834.7835693 71.01353455 1484.180786 72.09262848 824.9088745 78.85591888 871.6793213 79.44072723 838.6799927 79.92906189 929.2402954 80.84490967 835.0870972 81.03439331 950.2488403 83.05006409 13995.80469 91.24500275 954.6849976 102.2906952 1425.754517 103.9150238 938.4804688 104.4229279 994.3296509 105.0709305 3562.37207 107.0502319 2142.497803 109.9575195 891.399231 116.1054611 886.8873901 117.9484558 823.7488403 119.0502014 1574.902954 119.3134995 929.8648071 120.5896912 867.440918 121.0659332 2583.266113 127.0401001 1615.549805 130.5450134 1041.795166 130.8041687 887.4804077 133.0657501 1611.031128 135.0815735 9741.324219 143.071228 11261.00293 145.0506592 1168.468384 147.0816193 2897.525635 151.076355 1608.521606 153.5421295 935.9786987 161.0968933 1288.552002 163.1128387 33596.91406 165.2505951 1097.226196 173.0970612 1103.052979 181.0871429 1075.665894 185.1335144 6248.813965 185.2388458 821.0286865 189.1287689 4947.723145 191.1078949 3257.063232 192.9583893 2706.563232 193.2077942 876.7763672 202.9875183 5405.182129 203.0231171 6803.64209 203.144104 7771.283203 207.1026611 49048.98047 208.9209595 1741.377197 208.9309082 1423.596069 215.1076965 2624.583496 217.0028839 6485.72168 221.6224213 915.352417 226.931366 998.760498 233.1183929 7555.350586 233.4278259 814.7902222 235.0978851 2627.436035 241.4359283 755.4949951 243.1753998 30833.375 251.1289978 2782.715576 261.1132813 1014.700928 261.1860962 3585.255371 265.3547058 857.1383667 269.1910095 3467.848145 277.1809387 2577.352051 279.9794922 949.0178223 284.9954224 2500.703125 287.1654053 13243.97168 287.2018738 1371.518799 292.524292 855.9356079 295.1914063 1009.443726 298.1567078 1001.083191 300.1099243 880.3446655 305.1758728 12829.43359 307.5116882 913.1506958 313.1809692 13815.13867 315.0770874 873.8222046 321.2070618 1281.69165 323.1863708 8561.623047 324.8996582 1845.116455 331.1916199 13071.26172 349.2020874 10478.58691 367.212616 59052.98828 END IONS BEGIN IONS SPECTRUMID=267 NAME=8-isoPGF2alpha (LMFA03110001) SMILES=C([C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)/C=C\CCCC(O)=O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=355.2000 COLLISION_ENERGY=18 RTINSECONDS=2.56 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=112 55.2 499 56.69 6233 57.37 1486 58.77 7286 67.09 3088 69.24 6079 70.86 65290 80.82 4265 82.35 6480 83.02 18240 84.12 2620 85.03 79730 92.81 25590 93.45 3381 95.02 20210 96.58 10990 98.76 10510 107.16 2306 110.48 1523 111.04 32880 112.45 10370 112.99 63380 115.01 12100 121.92 1203 123.11 725 125.02 90020 127.13 9154 128.94 2358 130.94 1710 133.79 10250 136.46 11570 136.98 67800 139.11 12290 141.46 5350 148.99 14540 149.98 8142 152.92 10320 154.69 3642 155.27 2870 156.94 18740 158.68 3850 159.27 15690 160.74 17530 162.79 36110 163.51 16440 164.6 5003 165.14 1379 167.05 209100 168.6 3887 169.21 20130 170.74 73860 171.41 37450 174.67 5023 175.25 85760 176.54 727 177.11 19670 179.49 4708 181 44410 183 222300 185.27 10460 189.01 1963 191.25 26350 193.08 390300 195.01 451900 197.37 2911 200.77 42340 201.51 13980 202.46 4664 203.23 36490 205.37 8503 207.24 3394 208.94 207100 211.06 1311000 214.47 7061 219.04 1350000 221.06 181100 222.92 32980 225.12 2213 231.43 27340 233.59 6256 235.32 6910 237.06 2322000 245.57 3271 249.08 273000 255.06 333400 257.1 269100 257.75 8746 260.82 16830 262.98 248900 265.09 575300 267.25 2001 272.67 2788 273.23 4931 274.96 646200 280.9 18270 281.66 1232 283.03 191700 286.17 5729 289 25840 291.07 631900 293.02 7147000 298.89 14830 300.99 3304000 302.75 3834 303.3 1616 309.06 64290 311 17740000 317.06 96580 319.01 5255000 337.02 3607000 339.15 510 355.03 73150000 END IONS BEGIN IONS SPECTRUMID=1334 NAME=Androstenedione (LMST02020007) SMILES=C1[C@]2(C)[C@@]3([H])CC[C@]4(C)C(=O)CC[C@@]4([H])[C@]3([H])CCC2=CC(=O)C1 FORMULA=C19H26O2 INCHI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 ADDUCT=[M.]+ PEPMASS=344.0000 COLLISION_ENERGY=N/A RTINSECONDS=14.23 CHARGE=1 SOURCE_INSTRUMENT=Thermo Quantum triple quarupole MS interfaced with Trace GC Ultra (Thermo) ION_SOURCE=EI IONMODE=Positive PI=Ruth Andrew Num peaks=324 179.9670871 2436.386882 181.0638428 116838.0322 182.3346096 68931.19246 183.010492 40195.19051 184.0487347 122297.4891 185.5988499 111993.3699 187.140451 104652.383 188.5000588 74246.58683 189.1728327 10867.08065 190.0661936 48906.50366 190.941198 27857.54236 191.936411 101237.9087 193.0738139 93521.74797 194.3597147 23708.55762 195.0639965 101883.1497 195.6695557 10827.00195 196.8385962 118873.4987 197.4084634 47690.83203 198.508069 71899.3007 199.4937508 73403.53532 200.3215084 53327.63279 201.1093282 29603.82259 201.6746352 4843.219564 202.3768627 59861.99571 203.3608274 7019.130941 204.1430469 73265.35295 205.508714 61229.34733 206.533359 57164.71012 207.1769723 56371.56803 208.2132149 73529.21826 209.1967835 79192.8077 210.3498417 51155.52539 211.2089095 98842.85258 212.1949754 47287.25854 213.1087939 88298.0651 214.4223349 62385.10221 215.2482131 14269.00586 216.1134708 55028.11137 217.9068426 87126.2229 219.1985165 59507.78666 220.6736357 52327.90894 221.4611473 18991.05231 222.2721974 51969.56413 223.4998919 62900.0752 224.2746015 73482.74113 225.292004 65321.27441 226.3000709 86597.31368 226.9889541 13076.9188 228.0506907 99796.22746 228.6642456 4908.979004 229.5229438 49098.54736 230.3399732 5033.417725 231.1852809 24309.74166 232.2067188 38904.06545 233.1961059 14882.13009 234.1398524 52360.57729 235.0104224 10494.35661 235.7681024 52385.83333 236.50023 10407.93579 237.1754265 25158.75496 237.7382076 20931.57096 238.7595785 60168.91073 239.4238305 7480.012044 240.1730314 65422.42708 240.7652355 16335.84082 241.9900946 63449.40828 242.67731 13343.52909 243.5350455 47312.04077 244.5349274 10513.10034 245.2733687 23804.15515 246.1323374 22056.74999 246.782882 10406.27474 247.4861192 32562.73962 248.9697506 45043.46861 249.9269986 12289.68555 250.4493782 66250.36133 251.556697 42526.99902 252.4531708 5821.644531 253.0843458 117146.8965 254.1353635 25070.89551 254.9991617 74111.48031 256.6689222 82681.70313 257.4878751 3745.51709 258.1655734 47424.36279 258.793378 3605.231771 259.3611837 31074.28101 259.9403883 15444.38615 260.7166648 21045.68632 261.6982118 5259.218363 262.4050561 17679.99642 263.2249305 19571.71035 264.3275335 38372.11287 264.9595722 15346.19588 265.7699179 90695.53711 266.6021017 5572.245768 267.2484231 152749.0509 268.2050515 30566.39722 268.9211139 71105.64046 269.6705996 14805.60319 270.5661394 48322.55941 271.455619 7106.819181 271.9641571 37553.91333 273.252944 54013.38444 274.769951 29079.32296 276.1660644 25503.5698 277.0762809 8422.198161 277.8116509 13941.84841 279.0280621 42590.57751 279.9726013 16076.2937 281.1780294 102975.7972 282.3993203 115980.9103 283.1938371 13477.99174 284.1322016 135548.9922 284.6576233 8810.259766 285.5079579 51377.18266 286.5158169 20293.00462 287.2686742 29380.29867 287.8024102 7440.384766 288.4334393 24524.17466 289.3105611 14696.986 289.9236962 20610.99805 291.3881843 31646.90884 292.3117627 6244.782552 293.1817765 24869.83618 293.9031023 9434.120265 294.7946575 18376.35545 295.5004216 6796.843506 296.2369304 16796.2583 297.1467413 43044.80877 298.17187 38279.83003 299.5457103 37153.03947 300.5387998 24258.25765 301.4620572 25081.24597 302.7039518 26651.48401 303.9680029 16378.71482 304.5957221 122.379008 305.4609997 20040.04699 306.3807756 5381.492883 307.4153293 17705.98435 307.952438 1827.858634 308.6732089 15818.30737 309.2370017 2385.230672 309.8598227 3110.999023 310.580857 9958.852376 311.3151679 28783.39301 312.0500594 7063.304199 313.3228893 389539.8146 314.8635857 139089.9445 315.3868794 126461.1797 316.66309 86725.67269 317.5408037 15841.81169 318.3798348 32144.11169 319.0178534 9404.003825 319.6377746 4008.217163 320.192849 44957.99561 321.0663517 15375.53664 321.9152908 31817.16783 322.8877416 24410.63802 323.4506182 469.8825175 324.3000856 27766.34326 325.3568989 23620.59082 325.9950498 11011.29839 326.8622346 29186.80566 327.8934841 20043.51685 329.1511213 94776.6802 330.5737114 55987.40088 331.2907075 8834.252279 332.4046119 36826.929 333.8674195 25310.6334 335.0435671 18677.97953 335.5559083 19060.39575 336.6545129 24283.45481 337.188553 10857.01378 338.3338552 26524.29389 339.1602745 13.37760417 339.7398647 30281.57108 340.778656 2609.696045 341.3715056 22909.13269 341.8859253 1177.580688 343.2563009 16165.13328 344.3348809 265712.2819 345.4458874 96701.32446 346.7123001 57627.86792 348.3832539 32906.07193 349.4317105 25916.07595 350.4132534 23870.43542 350.9896315 1816.957886 351.5640407 17881.51685 352.4556683 14215.37714 353.4534234 20122.21383 354.3830633 25359.01082 355.8772651 23213.83243 357.0709602 20439.02038 357.7569662 11286.76742 358.7526787 11779.82727 359.7243023 22276.22465 361.0004798 27185.86833 362.0915629 9335.230499 362.8901853 23201.68051 363.5400325 4371.536438 364.3360335 18553.30402 365.2435545 7079.517253 366.6536426 23067.16065 367.8568729 10804.93682 368.7870147 14369.1162 369.5369676 1759.056086 370.5222614 19510.55337 371.096405 191.5944672 372.0070239 8809.431407 372.8646151 12315.97363 373.6694747 21317.37268 375.0851846 20371.43376 376.003326 9696.389526 377.2217364 49390.47087 378.7837292 19926.61917 379.6847902 197.4182536 380.2803123 19122.02569 381.7851826 8722.684692 382.370957 7850.763306 383.2185845 14215.00701 384.3440071 141.4500524 384.9912806 18771.70336 386.0199753 5797.575562 386.9417788 12685.5241 388.0956994 11828.10795 389.215276 27296.96271 390.7038794 4620.324489 391.3540705 17797.24129 392.1068377 11085.70905 393.2080345 16734.61625 393.8918874 3967.577108 394.6125825 3063.593145 395.2693051 10973.30533 396.5226249 10590.77321 397.5414591 5308.045227 398.348114 8473.756544 399.3421337 1626.953613 400.2598617 753.2031504 401.0268811 6773.978416 401.5612183 1691.930908 402.0684204 696.0631714 402.6914168 6707.811361 403.4413341 5315.528178 404.4204038 386.792806 405.0909402 14294.02192 406.1650609 2497.830058 406.938246 9318.963033 408.057251 1367.13858 408.8926355 9165.401215 410.3817868 2368.991089 411.265586 1214.876078 412.0409921 3460.824402 412.7856976 4257.504712 413.7891312 4748.727099 414.7813023 5328.113765 415.7385358 3868.397409 416.8219606 1403.579939 417.5205817 2121.586578 418.3827702 6411.133876 419.4665676 3357.035408 420.118956 897.5466149 421.2210684 6404.052551 422.444834 6132.6179 422.958313 742.062561 423.8743206 3792.720363 424.7409603 6957.65554 426.6142772 2998.420281 427.3170445 869.1105283 427.9929784 2104.388309 428.9886455 4248.254439 429.894007 2009.374552 430.5306258 1853.979282 431.0477295 34.42709732 431.5657108 3080.286798 432.4197854 2015.486923 433.0249305 2372.196285 434.7124687 7241.18162 435.3939834 10367.46729 436.1226243 3500.071757 436.9328265 2038.657186 437.8273845 2518.461187 439.3454849 46217.30139 440.6896925 16951.79463 441.6270961 4278.504707 442.4098786 5934.256763 443.2224222 2140.752762 444.0859651 6792.202232 445.1146944 5581.822189 445.8734847 1242.220904 446.9076625 1239.479403 447.4959174 5404.005432 449.4182492 10373.63033 451.2522759 18265.15047 452.2871895 3906.165273 452.9101393 1419.655111 453.5214579 2266.398478 454.4934711 2642.382172 455.1813924 4297.05662 456.0215308 3474.269877 457.0477831 1119.776201 457.5539316 2414.097946 458.4925918 2082.12572 459.6767308 2624.233232 460.7101746 2799.627894 462.2675264 4956.094016 463.2705956 4707.051323 464.135216 302.3902671 464.8477873 1525.725098 465.7914202 1239.234731 467.1787593 8033.735575 469.1707193 2576.588501 470.3384635 5611.828995 472.5244584 6850.454256 473.9451744 2501.286537 475.4879216 4286.6188 476.303065 2161.305305 477.0370098 337.1927765 478.49112 59.32976639 479.5085709 482.8376142 480.0549914 2438.434999 480.9611069 720.7503189 482.2673618 3226.717837 483.322643 1369.893448 483.9351331 3006.167444 END IONS BEGIN IONS SPECTRUMID=1335 NAME=Androsterone (LMST02020001) SMILES=C1[C@@H](O)C[C@]2([H])CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1 FORMULA=C19H30O2 INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 ADDUCT=[M.]+ PEPMASS=391.0000 COLLISION_ENERGY=N/A RTINSECONDS=15.27 CHARGE=1 SOURCE_INSTRUMENT=Thermo Quantum triple quarupole MS interfaced with Trace GC Ultra (Thermo) ION_SOURCE=EI IONMODE=Positive PI=Ruth Andrew Num peaks=297 180.7191478 88448.48284 181.4365988 2452.915725 182.1014707 81128.95675 183.3290037 76511.54557 184.3297948 44724.43422 185.4543042 131878.4277 186.3004576 33764.5754 187.29169 116690.3647 188.7753739 77151.42884 189.4460449 1138.319743 190.2852858 67647.35751 191.996083 70191.18445 193.554077 60554.84273 195.0201225 56140.8032 196.6036293 1600.567057 197.2748046 171356.7038 198.5434723 7153.304688 199.1114738 140698.7604 200.0589577 14145.7164 200.8851547 88175.53883 201.5793903 13000.20038 202.2229946 65824.65397 202.9470198 942.9474516 203.7026615 26342.91012 204.2347868 23600.3099 205.1249838 40247.72926 205.6257755 8795.558094 206.295206 28285.61458 207.1281034 26762.78246 207.9694815 18163.52953 209.3193294 48087.66999 211.2031791 98134.81171 212.0420972 45640.85547 213.272007 428908.2114 214.8430399 201678.1908 216.2651122 123172.8297 217.8202879 86084.71529 219.4026357 62076.16843 220.875597 48988.59201 221.3978831 125.5848447 222.390423 61487.86979 223.7102583 38742.60907 224.4446407 15336.60047 225.1684003 34899.17462 225.8884262 27903.12047 226.6117006 53032.40381 227.3527307 27930.79818 228.2167984 71243.82104 229.2407982 2260.463216 229.8869629 72070.03074 231.1945271 39031.08724 232.2545982 14985.94966 232.7792982 31657.75391 233.9152829 35005.85593 234.8242212 4091.004883 235.5734581 32140.79118 237.2714874 88391.40788 238.324606 23269.12276 239.3938254 93068.49774 240.8115333 59788.05669 242.2808971 60781.09208 244.0021614 42885.82199 245.4771855 34277.94473 246.9561249 28298.57825 248.5261475 38181.58612 250.0992475 29654.46833 251.5424824 18968.56407 252.3469648 34632.37956 253.3446196 177030.3205 254.8701258 158847.634 255.60858 37571.55415 256.334298 52281.16406 257.1398573 25449.19368 258.4560084 37906.95726 259.5752064 29160.96321 260.6095546 22439.14212 262.0252719 46783.48062 263.5210794 29607.798 264.8780927 16998.05955 266.0051732 29484.46896 268.1523145 54918.16233 268.9806476 73534.79334 270.3707435 2163449.662 271.4728659 483939.8035 272.245166 3333.42248 272.8318554 214079.9935 273.3554591 750.5259487 274.2210083 128378.5283 275.5244725 117066.2742 276.0969335 15413.01915 277.180746 119228.0111 278.3656269 85706.73503 278.9952641 53086.55948 280.1262798 94504.21259 280.8511589 24182.42262 281.7477449 102318.2562 282.9285071 61253.24864 284.076534 108024.2412 285.0364484 2136.981492 285.6402671 87307.54485 286.5136745 104050.7355 287.3315149 1239.281483 287.9197851 100007.221 288.9433189 30960.9608 289.5631883 40195.60482 290.2852273 25052.46678 290.8759263 71085.48958 292.2752212 72212.83558 293.8791932 70927.29857 294.8138095 27768.00274 295.7303301 42295.25534 296.6328044 49510.74444 297.9045094 28267.71609 298.8536781 41919.24886 299.4155579 583.8996175 300.331203 214078.1788 301.7282937 112188.3697 302.4157733 13687.45078 303.37951 40851.70789 304.2179622 24588.44682 305.0938099 52150.82983 305.9997179 46125.9369 307.6250347 45791.93889 309.0479393 38013.68751 309.6086412 3242.734015 310.2859091 36793.45482 311.8749705 50415.49197 313.403531 43703.39109 315.1528043 43384.87472 316.5587909 38371.13241 317.7959404 44747.09554 319.0214955 36620.77119 320.4401595 27982.72461 321.6535325 22223.10352 323.4204504 27120.4707 324.0018018 413.3338176 324.759808 7286.328654 325.3100995 24455.43034 325.9444001 2050.042036 326.9241823 20768.31646 327.735654 13046.05794 328.7604123 23340.41535 329.5763961 5225.315755 330.8631772 24258.63746 331.9717211 24155.84181 332.8347074 3333.369604 333.3748973 23252.37174 335.0587803 17139.70716 336.0896592 15029.75597 337.2382096 9418.098889 337.8912734 13149.12498 339.5464071 14919.64064 340.1008143 1028.077162 341.3317194 13242.24343 342.1633606 1691.334635 342.8327083 15439.52754 344.2564874 64833.4733 345.3536582 45312.47834 346.5603844 45473.94793 347.6727437 9202.657084 348.4763034 14142.58687 349.3839656 8292.506226 350.0319685 3468.999465 350.7766628 8817.633973 351.8611372 14101.11039 353.0350927 10341.77805 354.3815351 9385.39376 355.0167579 2554.810808 355.6170609 3018.599734 356.8695506 16693.19481 357.4320136 1592.933373 358.7241262 25764.85056 359.2120782 5989.244327 360.4457737 919067.0555 361.7743906 286859.7049 362.7977648 6463.959705 363.4069196 94180.20815 364.2680969 1543.646973 364.9264189 74495.9784 365.6231433 650.2955613 366.3323301 64815.52256 367.7107158 8321.488281 368.3223456 61054.12596 369.7111074 43316.99583 370.4606927 32895.85488 371.1495662 14860.00965 372.0669611 45457.48837 372.9458202 21157.3413 373.8722134 35981.97182 374.7202318 578.7871021 375.4010282 32558.98314 376.277091 65040.50195 377.223906 61008.32719 378.0100726 25939.36589 378.608289 22725.41005 379.246743 24555.03223 380.1642118 23906.17815 381.3761676 37633.11964 382.8730724 48169.08252 384.4036886 43207.00141 385.3811361 5203.479579 386.1398324 22102.71749 387.6789128 39892.35124 389.0588816 28855.73951 390.1665412 29288.2556 391.3868919 41210.76579 392.6671273 27677.82473 393.2640186 3574.780669 394.2459171 17741.59115 395.2214102 16491.78087 396.0668431 20591.33727 396.8603023 11560.05182 397.8182376 12115.72593 398.4017988 4633.160191 399.0583494 10993.64096 399.6310008 22113.90395 400.385779 11749.34347 401.489494 16539.24992 402.2211729 6619.356742 402.9825682 19334.97642 403.6548629 6711.315046 405.1432202 26256.6579 406.4234946 20448.47416 407.2331358 1541.242432 408.3641129 13823.84101 409.2618648 3022.589159 409.9942001 17326.21029 411.1791614 10149.3494 412.5679404 16221.02977 414.2166734 17152.83278 415.278441 11937.34115 415.9718319 6498.200526 416.7704577 5279.378427 417.5079589 11046.82258 418.3839569 3837.305432 419.2788574 6717.665062 420.7406775 12456.07172 421.642877 1458.436716 422.4371236 14979.95156 423.3679226 738.0676634 424.0058897 15389.30884 424.6232315 2058.518013 425.507613 679.2677467 426.3178567 15964.77563 427.3606373 8286.079709 428.1921761 5935.482005 429.1179484 11686.32392 429.8352259 3857.485335 430.7232302 5462.412364 431.3413218 415.5524631 432.4276174 8742.268557 433.338011 7216.020218 433.9280327 166.1150579 434.8937489 6653.853446 435.508728 0.630388896 436.2439498 408.1931152 436.9294366 10777.97403 437.837745 6433.061483 439.9944274 5307.447059 441.1827037 1778.964963 441.8221489 3093.264497 443.0687834 11204.88627 444.36579 4731.389104 445.0373036 3775.782732 446.0099347 3199.803658 447.0254511 3970.301992 448.0072667 191.187041 448.7648163 9169.695812 451.4605832 6467.807129 453.6465606 4812.283296 455.4084558 3749.113572 456.0681055 524.4896531 457.0547195 3194.433985 458.2861519 5490.354257 459.366599 4065.94049 460.4338786 4709.460002 461.1234007 4989.863928 462.3029473 3354.532725 463.1789498 2460.51629 464.118316 2686.172213 464.898426 1562.083001 465.674014 5754.998068 467.4513434 1258.442354 468.3367717 4899.370117 469.6165996 8433.09761 471.6735055 2173.019766 472.67088 1128.16567 474.2984847 3104.096816 475.6787805 1692.911011 476.9833705 4507.264891 478.0371779 3924.089568 479.3304731 981.2045882 480.9816631 1468.212353 481.51828 0.61612761 482.6640044 3848.034053 483.8303554 2510.494589 484.5825596 808.5096392 END IONS BEGIN IONS SPECTRUMID=1336 NAME=Cortisol (LMST02030001) SMILES=[C@]12(CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)[C@](C(=O)CO)(O)CC[C@@]21[H])[H] FORMULA=C21H30O5 INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 ADDUCT=[M.]+ PEPMASS=636.0000 COLLISION_ENERGY=N/A RTINSECONDS=22.51 CHARGE=1 SOURCE_INSTRUMENT=Thermo Quantum triple quarupole MS interfaced with Trace GC Ultra (Thermo) ION_SOURCE=EI IONMODE=Positive PI=Ruth Andrew Num peaks=697 73.07816505 1929486.175 605.7505908 805047.85 245.358618 618537.0656 240.2777686 515911.6375 74.99707635 494107.975 515.5879846 450778.8406 143.0015208 442367.7031 256.271616 439348.325 104.8974164 399882.2563 156.9771996 399034.3438 103.0369574 395824.9156 253.0239475 386069.2 150.9001154 375955.7219 144.9204777 371368.75 194.8020191 368957.95 91.02050976 363845.7156 264.3730258 355766.9094 224.2733968 350591.3313 181.075032 348503.7719 155.3683735 344960.0156 208.5246855 340872.0375 361.3473841 340523.1219 167.9542312 337941.5438 198.2587491 336412.2813 118.8928927 335913.1375 207.1048255 332245.6844 152.3191629 331972.4688 606.9491318 329265.4016 197.0478351 318993.3781 134.9635429 318456.9 184.0394227 314192.7719 147.1417864 302864.125 222.698521 301080.6781 149.0338534 295718.9594 247.2050951 295376.0938 262.1048303 293625.4156 129.1624267 291400.8 117.0210457 289548.2781 92.90015301 288044.8125 153.9068702 286433.9375 296.3866769 286095.8844 158.362432 284287.1563 210.0530681 277125.4625 169.3037625 276666.9719 191.5448405 274728.2313 182.2602038 273818.5656 243.935358 270391.6344 171.9622924 268955.4891 260.4164483 266250.8313 254.3255703 264739.2219 131.7423915 261979.1484 425.4635955 260285.5531 136.9323488 258830.0984 246.3937365 252720.6188 190.078808 251451.9469 257.5758997 250179.3875 73.98327344 248702.025 133.0927362 245552.5938 236.05768 243629.1594 196.1815828 242984.0844 185.5992305 241614.4531 187.0779411 237463.9422 377.136659 236879.1188 205.443546 234335.3953 314.9611086 231804.3406 271.179432 229823.7125 269.0638667 227025.2328 160.0369861 226847.7156 212.8825291 226085.1156 193.0271644 225812.5438 165.9705481 223693.0188 219.2472585 219447.675 173.2552087 218900.3844 177.3912896 214661.3906 79.07825912 213785.8906 161.3712686 212991.2281 221.091921 209859.9594 106.1608699 208848.4813 250.2181981 205831.2469 282.4091248 202464.6906 272.3522746 201079.2563 267.3701251 196842.2781 199.6809261 195134.6469 242.1811755 194274.3906 233.2960447 193295.65 130.3058011 191994.4938 234.5498601 191842.3375 259.2381233 191483.6375 128.0210283 189668.2594 266.0063209 188759.6906 516.9974582 188079.8 119.9815174 185508.3719 237.3851371 185158.8266 179.1309751 185114.0938 248.0140453 182437.3531 170.265305 181971.6125 107.3796039 178699.8563 162.9448633 176878.3078 141.7587828 176511.6344 140.7776674 173309.925 130.9150795 172301.5813 299.7877373 171467.9594 286.2954229 170870.8813 188.4495695 169433.5219 231.3970988 167858.9031 228.5960729 167252.4922 217.5063208 167014.7 146.205925 166514.6313 214.2943085 166076.6063 216.0885728 165378.2563 326.9563738 163906.1453 227.2460358 163662.7266 297.8994656 163015.5672 263.4237558 161622.9594 281.3754683 160724.2188 290.2668604 160641.1125 202.3807627 159886.9281 334.890222 159878.7484 362.5715697 158875.8922 183.0835012 157877.7875 78.10754195 156405.9031 122.3695098 155632.4844 115.1329224 155499.3438 174.6052026 154940.6438 204.0261461 154780.9703 270.4140495 152839.6688 80.7657017 152492.3094 176.2315265 151975.9969 121.1518425 151563.8078 331.4003242 148859.8328 89.00942016 148238.2359 226.0307655 146541.6906 294.9539576 146335.4641 238.9875074 143187.3 114.0503595 143047.5953 280.520248 141640.7813 201.2585965 141497.6703 211.9393881 140391.4891 180.0072056 140245.025 607.4849243 138274.5375 291.8453579 136154.3234 238.2040267 135060.85 439.1923941 134782.7313 321.0528247 134438.2719 164.4160425 133517.1125 251.6045103 132031.4594 284.1267523 132007.4906 258.419279 131602.0875 82.17345148 131549.8383 211.3152953 131387.35 379.0973417 130098.9094 241.6269884 129677.0234 317.5653353 129428.6359 77.18548727 129229.7969 312.8494418 129056.7422 311.3574408 126712.7781 124.9967788 126493.6602 275.8931002 125396.8875 133.8000183 124721.25 249.6125033 123645.2563 76.38297974 122953.0469 293.2780748 122217.8727 276.8735648 121969.5359 132.4612147 121784.7563 303.3575801 119928.7813 395.2877043 119022.9453 83.75783488 118850.4 230.1642799 118415.3125 393.4678873 117721.6578 426.862011 117696.5602 274.1980132 116778.425 354.1837366 116097.5391 248.8494417 116075.3563 170.9446834 115060.4547 304.2067214 114980.0906 316.2297978 114510.2563 608.3150907 114226.077 232.3595271 111018.4563 126.8483613 110211.6953 324.0537111 108236.5492 143.9024751 107934.3969 273.5636632 106370.8906 164.9296835 106201.2906 288.9540679 106148.0828 123.6290484 105891.7953 278.846887 105788.0875 95.96268315 105616.5703 636.5597446 102515.8168 225.3986121 102160.0922 332.9990657 102035.0266 109.7411642 100660.5219 94.17040377 97181.48594 287.5521456 94997.35938 138.3308938 94424.84375 111.0504753 94380.73438 221.684967 92445.225 275.2285693 92367.025 319.0807232 92150.36875 373.7830501 91504.81563 138.9555139 91259.76406 255.2004353 91245.975 302.7479738 91008.225 328.373364 90827.57969 322.150472 90182.09844 342.206949 87840.95938 345.9144915 87732.85938 94.83242514 87597.71563 375.4319838 87339.69688 108.7677819 86161.77188 392.0656672 85305.54766 166.9749757 85021.54063 300.9610967 84532.72031 112.5581076 84477.99844 388.9678302 84221.58438 381.4917072 84190.2875 352.125509 83834.99688 306.8997821 83337.40234 484.5611147 82288.56875 330.3028783 81066.5875 218.1029447 80690.47813 452.6287142 80076.02813 435.4291463 79848.39219 336.5177649 78878.85313 637.9709891 78604.03828 229.6197066 78544.75 220.0550967 78322.24375 372.1283884 78275.92969 250.9899472 76596.74844 575.454694 76425.04688 288.3204684 76330.55 365.1211948 75991.66016 159.2846832 75114.95 451.1149853 74794.49219 340.0187711 73822.025 363.8084161 73534.81484 611.8015135 73414.57637 380.6481121 73313.93594 308.2000866 73056.67109 487.4191896 71927.89844 440.4357346 71124.42109 116.0067053 70402.16563 355.4325141 69910.28906 356.6425169 69682.58203 278.2792044 68868.27813 101.6414239 68866.31367 366.4067746 68511.61563 370.3438509 68255.30938 302.0541193 67499.5875 304.8147759 67175.4625 428.8092589 66937.2 358.562766 66896.85625 367.229176 66122.60625 309.8579799 65977.33594 175.292572 64955.55625 609.1420832 64893.57656 411.475094 64599.02578 437.0701005 64579.51641 349.2182122 64318.1957 444.0681192 64019.4625 285.3428399 63255.85 533.5888415 62794.15508 194.0390353 62563.74688 265.3843725 61506.73125 335.9334737 61004.42813 396.9343601 60834.52031 117.9023355 60608.90938 85.19630258 60362.53281 329.5353812 59618.82969 325.7598803 59332.03438 384.154214 58812.60625 613.4618823 58451.23672 344.0980926 58280.75 609.7260632 57756.97383 405.6617082 57510.26484 622.277822 57273.84531 359.8939776 57220.97383 216.8681183 57217.95 279.650141 56752.87344 67.08524704 56679.4375 195.3531189 56449.64375 617.7578413 55816.94219 155.9607239 54773.94375 294.1800121 54723.35625 178.3028717 54666.16875 215.428833 54264.0875 398.5088686 53527.85547 235.0760498 53282.3 202.9677902 53108.23125 319.7576968 52979.65781 368.9430115 52642.74531 526.4014859 52498.86563 97.02487053 52383.14844 136.0318818 51989.62344 614.7305071 51785.18906 210.6880646 51629.85 445.5817299 51261.39375 338.1408057 51172.44219 300.29422 50958.0125 277.4206848 50936.84375 148.0678907 50703.30781 386.8818215 50314.58672 642.8560228 50211.34609 350.9599677 48784.67852 430.5009484 48285.97188 457.4983332 48139.10703 54.98599505 48089.2918 390.3596588 48070.74219 347.5803304 47961.65938 467.5272013 47931.00781 401.327604 47919.12656 518.6919372 47577.58594 576.8602451 47207.35703 100.5204162 46959.85469 98.52190309 46895.16484 213.4420776 46349.24375 501.7209957 46234.78438 534.8452881 45979.46758 616.3056562 45268.06406 518.0850993 45224.23906 305.4548417 44662.82813 99.9898637 44630.25039 341.2187613 44458.24219 394.1798784 44392.9125 624.2495627 44302.79785 497.0575558 44294.90234 243.08255 44115.02188 523.1794233 43501.05898 414.1184166 43009.76836 200.5349121 42591.62188 343.2688918 42363.78594 385.4680693 42257.14453 409.8993891 42202.35 58.83622575 41970.69531 407.1340838 41787.55234 520.4100106 41685.51406 441.3519072 41626.67617 410.686647 41422.12031 120.6026611 41301.21563 382.5816671 41219.43203 615.5249849 41086.85 86.86228074 41008.54004 408.8075703 40663.55156 399.2910069 40637.94688 402.2148082 40228.6125 268.3014176 39660.77031 378.2774163 39310.42969 371.1606923 39126.97969 461.9010309 39082.35391 449.1427551 38933.57539 466.2690385 38893.45195 50.83356188 38832.88281 472.3093822 38633.89727 387.4851405 38229.96719 652.8852648 38181.60352 348.1770592 38175.10938 337.3930482 37803.02969 469.2183734 37238.79375 390.9261904 36985.27813 422.1366053 36310.07813 630.3931202 36150.69883 338.738167 36102.19844 639.7712606 35965.30781 546.3351417 35892.86719 656.2522809 35810.44063 56.69004975 35794.28242 646.3918602 35775.71055 344.9608623 35591.98125 488.8824919 35577.39277 621.2819695 35442.3 619.6542999 35219.00898 404.6843638 35136.46563 352.9931841 34945.54844 531.6939681 34910.575 415.7353793 34721.70098 513.3331455 34416.51797 368.1565401 34096.55391 528.7095913 33823.64375 455.7229621 33760.77344 68.84392455 33758.40547 454.006521 33737.30234 529.7348053 33670.31641 474.3908364 33660.73711 305.9892431 33595.78125 357.3535522 33390.67578 412.7997536 33237.73047 485.5168145 33190.90781 610.7776016 33053.775 386.0752258 32755.00938 420.4873715 32728.05645 525.2774346 32692.83047 476.1859546 32179.07969 149.878952 32038.3875 383.2328689 31987.37188 308.9275017 31966.45313 632.9632336 31569.47695 403.103209 31533.50859 539.8106978 31279.72656 443.0400574 31266.12422 554.5618102 31213.6293 389.5161133 31185.8125 140.2231512 31098.86719 69.98664156 31064.22422 654.9487671 31042.60762 460.2076468 30906.46055 404.0571657 30822.34688 417.0611835 30752.58359 551.8408188 30319.51406 625.4109322 30205.74844 432.7570398 30086.9668 423.3331132 30073.40996 350.3154023 29883.025 639.171944 29856.73438 648.6337139 29837.12227 463.5813782 29699.91836 431.860154 29589.51484 456.3258121 29580.84531 310.4345253 29529.1 442.1841798 29211.04531 628.0869056 29184.49492 477.5024133 29157.86602 108.0075684 28702.30625 498.6506333 28324.11836 493.1417617 28267.73438 562.5520805 28207.33965 400.1313697 28090.03516 373.0387648 27878.12656 412.0853577 27830.9375 227.9284058 27656.87188 298.9690552 27650.70313 641.3120081 27597.91797 187.8083038 27513.70313 470.2602291 27125.99961 645.0606891 26724.97188 541.3928191 26375.49629 657.6437562 26374.57871 374.7707388 26232.75859 480.7049455 26092.28672 649.472685 25992.21172 591.515475 25852.04102 103.8878937 25678.62344 446.6286943 25631.02461 547.0257851 25412.60781 470.9773435 25409.61094 61.0523216 25160.29844 659.441311 25111.7103 618.8562291 24955.13145 589.9511412 24695.08496 660.7685998 24651.60801 418.3669468 24500.26563 521.9302548 24428.27891 629.7901939 24391.18125 623.3918025 24260.80195 578.8269685 24143.44961 261.3226929 23657.27813 631.5016951 23443.76523 214.9235535 23364.52813 478.979778 23123.84551 495.1839444 23022.95078 271.8442383 22889.59219 79.65956116 22738.69531 97.58586121 22559.82188 687.6537742 22497.98647 62.95474581 22230.73379 92.01481628 22145.55469 406.4784851 22094.99063 626.7700553 21852.98906 561.0281988 21824.16807 593.2383865 21642.23281 537.8270757 21576.35469 620.482397 21332.12891 454.8710424 21259.59922 595.6005984 21240.55498 580.8809262 21212.90156 408.061021 21106.7582 567.0542359 20988.05742 99.27729797 20960.8375 535.8497109 20945.55488 644.171118 20923.20859 458.3703321 20895.54492 542.9978639 20873.35859 511.3244706 20813.29434 266.8298645 20760.97969 396.399225 20620.34063 633.7709579 20587.17813 530.7265237 20562.18574 502.5844763 20561.54531 482.2926196 20538.61445 679.111595 20519.86445 558.0906484 20449.18203 492.2084594 20415.38281 543.8222651 20261.33262 510.3218202 20219.67383 307.5227356 20044.50313 674.2132214 19719.25781 206.1394196 19668.05156 489.839458 19661.90977 508.4545559 19532.75723 548.3599855 19408.46797 588.2057584 19403.0457 598.0926479 19323.11699 320.4091492 19308.38281 634.4521044 19264.99375 434.4076646 19205.28438 549.7759869 19102.32109 650.6494655 18929.00391 669.0294982 18768.84971 506.3854206 18748.64453 667.0555007 18686.40811 667.7486538 18505.15234 559.6145741 18410.41074 514.2575073 18335.46875 603.0465974 18328.79668 685.6696989 18268.85781 632.1449372 18229.20156 65.24147607 18226.1918 284.7827454 18224.24531 283.1724854 18021.82031 556.5053548 18018.09658 670.52482 18010.0625 448.3128972 17970.16953 640.4647489 17886.60293 126.1205597 17882.00938 486.1757134 17803.36875 301.553772 17708.34688 417.6915283 17694.93594 662.4832688 17679.59395 327.7796326 17638.87344 433.4214607 17563.89063 465.0707286 17286.83867 313.8226318 17263.68906 663.6949818 17217.19741 691.0036518 17208.43218 384.8236084 17206.81094 323.4773254 17141.10156 635.2023548 17136.02012 52.03874184 17016.74766 60.51965541 16990.71797 599.9203152 16973.6877 553.2649713 16956.38315 491.389157 16945.22422 71.44497708 16921.72344 57.98623327 16838.85 665.7334833 16540.00469 651.7141076 16153.13125 503.5703825 16107.52969 324.8562317 16035.63594 519.5532837 16008.62656 649.9970929 15897.08984 628.6389771 15830.36719 677.6673174 15736.78496 346.9164429 15717.78906 577.9105057 15512.36641 683.7820023 15511.50811 509.255845 15214.69453 444.9624536 15107.54727 339.2755737 15028.05313 397.4537659 14979.44375 459.2498821 14841.08164 483.31871 14656.01406 438.226593 14626.6875 427.9840437 14611.10313 682.4676567 14504.34133 72.03022847 14462.17891 573.4604467 14320.77305 693.287523 14105.54619 524.468419 14060.00098 500.3029784 13999.62852 413.4616089 13972.3875 689.3346208 13968.02773 418.9853511 13728.13008 70.82247186 13457.43789 645.7152128 13379.17183 505.5090871 13366.79609 563.6949218 13319.00059 537.0102363 13257.24766 545.0976988 13217.89373 582.3148181 13166.70701 364.3413391 12896.11016 568.7058725 12783.87676 419.6477661 12736.00313 587.149992 12544.3125 53.52581479 12294.09629 653.9346313 12218.28672 504.6929532 12186.3582 566.069746 12147.32021 464.3086274 12039.30078 694.6600409 11903.80317 499.5600491 11862.3293 625.9433718 11812.0417 473.2466754 11683.68945 468.4881619 11649.29609 475.6747291 11643.59414 676.4752523 11519.53379 584.7743841 11245.97699 507.5006677 11228.75 647.7686157 11099.25469 90.06490262 11043.83438 512.1756858 11031.39219 612.7733154 10960.03906 379.6282959 10924.32969 340.6302185 10902.91797 538.5475121 10550.94629 571.050106 10364.07393 565.2393553 10194.10645 110.5199661 10170.64531 604.5925092 10052.44199 681.0236232 10027.54688 672.8022297 9964.124365 490.6390381 9955.13125 447.6804504 9897.341406 666.4725753 9893.175781 594.4062375 9881.012695 52.60639954 9658.99375 494.5463799 9632.721875 521.1332119 9632.156445 414.8330078 9598.517188 596.9254618 9216.213965 369.7824402 9071.61875 460.9153442 8771.710156 664.6799917 8757.144043 680.3820003 8504.73125 555.9565026 8363.767578 672.1485325 8331.821338 572.9320531 7998.111719 586.4052729 7966.839941 627.2918701 7893.335938 675.709693 7762.108203 63.61570256 7702.179199 585.7425992 7593.057813 691.982561 7537.660938 549.0648804 7489.246094 471.4994812 7462.133594 450.2571106 7417.878125 584.056214 7308.543652 550.505229 7050.024609 601.4059086 6971.551929 527.987854 6786.917188 661.8561214 6717.936719 55.75854492 6655.069531 54.27489853 6586.561719 547.6549812 6564.136133 376.2287292 6441.992578 570.2605205 6355.291992 560.3693848 6253.51875 67.91389465 6125.020703 532.8016968 5965.208203 699.5890042 5862.8479 572.1518885 5862.254297 495.8529358 5806.709375 462.6565247 5714.550781 698.099571 5556.028223 697.211007 5371.655579 540.7112147 5312.877148 429.9323425 5106.958984 564.4883423 5048.423047 617.1398315 4933.655469 695.7723151 4770.246997 569.4988586 4738.207813 481.2684937 4702.703906 527.4362183 4616.702344 579.6167335 4604.766602 64.65724865 4370.041602 603.5702515 4339.679688 590.6016846 4176.135156 647.1312241 4151.815356 671.2245483 4028.619922 532.2139282 3935.414844 476.8988953 3826.319531 696.4067695 3665.652832 65.96260834 3631.144141 87.57580566 3548.49375 446.0993652 3530.580469 61.80974579 3449.739063 698.9300046 3448.313944 581.4066772 3241.098047 669.7009888 3214.872852 689.8706665 3180.697461 567.7856445 2970.504883 539.0776367 2954.995703 557.1209717 2739.487891 583.1672363 2515.422461 424.3675537 2484.341016 673.5542014 2430.928711 600.4927979 2262.064453 559.0010376 1919.359766 602.3342896 1688.266016 479.8373108 1591.121191 592.1079712 1581.022852 592.7188721 1296.208203 681.829834 1289.280371 59.40443802 1140.996289 686.5662231 921.5838867 542.2030029 911.3711914 555.4507446 754.6375977 674.7144165 714.6128906 677.1235962 216.0173584 678.5161133 71.35321655 END IONS BEGIN IONS SPECTRUMID=1337 NAME=Cortisone (LMST02030090) SMILES=[C@@]12([H])CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@]1([H])[C@@]3(C)CCC(=O)C=C3CC[C@@]21[H] FORMULA=C21H28O5 INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 ADDUCT=[M.]+ PEPMASS=562.0000 COLLISION_ENERGY=N/A RTINSECONDS=23.28 CHARGE=1 SOURCE_INSTRUMENT=Thermo Quantum triple quarupole MS interfaced with Trace GC Ultra (Thermo) ION_SOURCE=EI IONMODE=Positive PI=Ruth Andrew Num peaks=714 73.06114668 4101436.354 531.5950214 1979710.573 441.4611165 1825720.776 103.0367881 1287573.346 168.0080601 1120473.594 160.047088 1088609.711 158.2177055 1019675.56 459.4440193 968977.0938 152.0765597 917697.9896 119.9499395 897091.6224 105.0116585 870783.9766 532.8781548 867291.3516 91.02153891 847757.0859 186.1169518 802497.6406 142.9807088 796839.7344 131.9862964 776933.599 74.07226998 769803.8229 116.9602869 750290.1302 75.07106429 737421.3281 121.1279334 731209.6406 144.0613856 726029.7917 129.0094881 708002.3698 198.1933972 706945.862 442.6933741 700013.1693 253.3390272 695648.0365 145.957166 687369.4297 238.2996114 686295.862 287.2347985 685883.2083 133.111662 678644.224 92.96693102 655962.9349 147.164645 648788.0234 78.91824979 634056.2227 223.4328505 624423.8438 252.0449673 616885.0156 130.9654776 614498.2083 118.2477033 607901.0104 258.3454309 597535.5313 134.4894226 568729.5104 210.0394331 567365.0885 156.173336 563429.207 106.5155561 561738.5013 154.7803721 555737.3177 208.371485 554872.5365 217.9801039 553490.6719 262.6395805 536319.4219 240.1606687 533962.0339 169.1582826 530918.2031 153.4126865 529629.7578 224.9863189 525346.5143 179.602536 514631.8307 188.1200228 505722.7083 236.6379897 503457.4896 257.0782316 503070.4479 245.9852086 500737.5208 191.0824085 494918.651 171.7502904 493705.1615 195.0396088 487589.3646 170.1116108 486789.2813 562.5813902 484196.2689 280.0147519 483548.8229 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12983.50337 426.021759 12733.94792 537.7236851 12728.35124 661.9505017 12379.28368 511.2342853 12370.35286 657.62599 12281.24001 66.1023162 12061.9668 678.372479 12013.75822 651.0455237 11950.96712 88.1676228 11826.32227 668.7166579 11789.60496 652.8597262 11787.50578 686.9598842 11403.36962 384.1773071 11352.40495 621.95244 11269.90348 432.4889832 11206.99349 603.7740891 11096.89909 649.7386788 11028.09505 598.8139916 11003.59538 360.5565796 10983.29167 385.7445679 10827.09505 498.4388909 10649.1569 667.823929 10618.7168 690.0113165 10407.65682 691.9137798 10275.52608 635.5338147 10180.18563 227.278595 10127.47917 682.1567687 9969.751261 408.5328674 9961.544271 506.6364441 9512.008464 672.3819277 9245.49349 356.2156982 8973.282552 651.7838044 8826.532227 675.0011174 8744.587524 299.9632568 8579.259115 653.7287204 8537.544352 490.0720525 8297.673503 547.1211548 8117.486328 633.8813961 8069.364258 618.6724415 8068.136597 583.3665771 7990.984375 476.1667175 7962.968099 583.960144 7864.740234 609.6137085 7780.686198 679.8157052 7732.645508 482.255127 7673.276693 398.0045471 7459.928385 667.0915138 7449.322261 624.3920774 7396.387207 699.6979758 7372.637207 493.1873779 7320.328776 659.4994114 7273.306356 683.5095929 7248.878092 642.413587 7098.516581 641.2089713 7015.394897 660.7326726 6827.019531 643.8469238 6748.427734 673.1165345 6630.229167 641.8679131 6588.852539 658.5311221 6448.312052 98.75805664 6390.861328 671.4987929 6317.669596 675.8559765 6271.891134 696.9357489 6146.212606 655.3802021 6118.711711 63.75274205 5996.297201 677.3328605 5957.047658 695.1579338 5651.519797 551.1814575 5579.357422 680.6755385 5575.67041 684.2537066 5439.486165 113.053772 5412.511393 560.2471313 5370.559245 660.0760047 5352.534912 593.7455444 5334.078451 494.973114 5082.80306 626.0049124 4991.410767 650.3319698 4956.069336 676.6729325 4710.871877 610.3019903 4635.039714 656.7669945 4571.140202 628.2325047 4472.776957 693.8804862 4361.661957 688.7235835 4275.895299 601.994749 3994.334635 600.5333252 3863.877279 617.743103 3730.659831 649.1703969 3666.956421 666.3255025 3581.163228 638.869751 3265.429688 664.1821939 3193.929199 631.848416 3182.329264 673.6595459 2960.339518 685.4973615 2911.72644 697.7928928 2827.43158 627.5548706 2305.029297 692.6994218 2179.440374 690.9707967 2094.065104 684.7900368 2053.116536 688.207663 1850.838826 586.9157104 1773.848307 674.3279168 1509.994548 62.02289581 1468.087728 620.2477417 1015.352946 647.3029175 886.0688477 644.5227051 567.3748372 695.9197998 528.5814616 698.3268433 196.0810954 664.8408203 0.601432721 END IONS BEGIN IONS SPECTRUMID=1338 NAME=Dehydroepiandrosterone (LMST02020021) SMILES=C1[C@]2(C)[C@@]3([H])CC[C@]4(C)C(=O)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1 FORMULA=C19H28O2 INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 ADDUCT=[M.]+ PEPMASS=389.0000 COLLISION_ENERGY=N/A RTINSECONDS=14.23 CHARGE=1 SOURCE_INSTRUMENT=Thermo Quantum triple quarupole MS interfaced with Trace GC Ultra (Thermo) ION_SOURCE=EI IONMODE=Positive PI=Ruth Andrew Num peaks=321 179.6082364 254891.9173 181.1315853 343570.0707 182.0419413 7249.864314 182.8203857 406965.1426 183.9184945 246025.7143 185.2233115 411626.4843 185.7250824 32932.23438 186.3125207 140172.6027 186.9637082 135090.8248 187.6075835 134377.3144 188.3956362 125243.3035 189.4857017 109213.6267 190.045728 102557.9295 190.9925258 82804.2367 191.6577241 110998.7625 192.5973589 64269.34807 193.3187271 185414.6539 194.0396729 66436.77679 195.0799625 353792.9303 196.0917357 201023.3882 197.2475483 476206.1188 197.7942963 9637.49442 198.7979162 330610.3912 199.4548277 2998.988395 200.1611678 296508.3032 201.5098257 207063.087 202.9835061 170678.887 204.6963101 190713.8638 206.2676276 263047.5179 207.6046073 154000.8727 208.1349797 76336.02511 209.3138638 293313.5369 210.1229133 87217.34587 211.2254999 804221.1254 212.3011023 209983.3453 213.2401252 687573.1094 214.4290468 369214.6923 215.5612227 140232.613 216.2061441 99233.61379 217.1073416 101755.4196 217.8373189 107927.884 218.4806366 12033.96763 219.0710817 156586.3371 219.8281213 22080.4229 220.3936893 127781.2132 221.1984626 62734.71207 221.8661152 133818.9188 222.3793488 25523.57143 223.0296222 27735.02938 223.885334 240572.3917 224.4211256 24329.99665 225.2930679 188965.0421 226.4738977 314833.8528 227.5333749 82782.84671 228.2295393 234740.136 229.166758 330029.8161 229.7747607 31205.97731 230.517737 223226.8643 231.3738535 20075.46829 232.2557581 182698.8536 233.7909841 139819.2838 235.3337591 218948.8589 235.9453003 2833.022746 237.024509 264212.3755 238.3745186 250975.4024 239.9768575 228055.733 241.5670767 146767.3211 242.5863521 77555.27316 243.1302882 47415.19465 244.2030637 163804.546 245.5559736 122007.076 246.9916831 88562.57837 248.0421977 73926.45167 249.0837623 35287.12436 249.9015559 94605.85366 251.2194294 206302.8829 252.1630159 448434.6563 253.3155472 367446.4983 254.6686969 218581.1488 256.2243556 143961.0663 257.0665596 27735.46597 257.9760924 167705.0754 259.1391937 200423.4544 260.3196443 1490821.797 261.6007421 326123.9171 262.2382421 85381.73496 262.857603 29331.14224 263.629268 174605.4528 264.9278999 133272.3763 265.7210807 7730.895891 266.4334871 229652.0663 267.1958767 66012.94465 268.3111624 2050693.375 269.5041132 766211.2369 270.867722 204947.9382 271.5562094 174259.635 272.9865158 288992.3123 274.3610624 189402.7592 275.0456492 46738.9341 275.804281 155455.7328 276.4631804 46279.85663 277.3178095 170871.7034 277.9563542 46246.7553 278.8588578 143734.5162 279.3983842 41419.11737 280.2615491 112895.9263 281.0380676 99839.53548 282.0084304 87160.27697 282.8923204 109349.6923 284.340766 654853.3626 285.7237216 256721.2109 287.1921109 169058.5709 287.8231529 15987.54753 288.9033728 170862.589 289.6833228 2809.417769 290.4573751 154662.0415 291.1349084 16400.52142 292.0421247 105370.1648 292.9622447 27554.71204 293.5393757 103136.9369 294.738103 85721.67617 295.5965933 15156.18724 296.2927505 108572.2525 297.1067289 7503.965435 297.9225686 124705.1953 299.3372726 370865.4147 300.805736 235099.0645 301.7032111 782.6443499 302.4323532 152233.1049 303.1355637 17936.17175 303.8344523 103130.2386 304.4995069 30453.27706 305.3695621 59100.07667 306.0253119 46642.39497 306.8227241 54733.55575 307.5012932 30860.87298 308.3302909 71966.66035 309.4982594 68307.40153 310.5342381 46604.74245 311.5676588 55957.51335 312.5487697 32017.92964 313.2879711 47243.72843 314.0810269 29048.61335 315.0762935 85305.95594 316.2848474 48482.46131 317.0887201 39829.31941 317.995131 49533.03044 318.7752342 19492.03043 319.6716763 47909.63286 321.1522942 57576.42976 321.9105645 8567.19979 322.5740641 43726.93969 323.2592816 17960.2925 324.1820275 47182.44404 324.9795125 33203.69144 325.8904066 39635.54548 327.0203465 57299.83404 328.4599118 71596.44575 329.3166804 11895.67107 329.9953228 40325.00158 331.1437305 23891.11067 331.9461588 34186.07859 332.8867102 35781.72073 333.9404434 18485.62606 334.4848265 23486.05622 335.7397671 41503.93797 337.0620178 35686.08559 338.574877 30058.0873 340.1438458 21834.33324 340.7389948 22308.40476 342.2473041 145254.0961 343.3573682 60547.68998 344.3149115 69851.64855 345.0401897 2274.494853 345.9086435 48456.82266 346.795873 5319.9619 347.5285854 38688.3177 348.5969938 13475.12134 349.1893788 19787.62451 350.4483608 19036.29565 351.0632875 1217.877308 351.9616723 28215.75409 352.6006345 2042.51921 353.3594711 23540.43276 354.7561927 22769.48945 355.5507908 1092.308011 356.3093537 34834.76582 357.3194393 41731.71198 358.3974756 1046863.881 359.6693296 383865.4006 360.7999359 55757.01835 361.4521408 85232.78934 362.0974807 14443.61125 362.7571839 79388.73458 363.6459961 3179.234375 364.2275735 92585.58679 365.7079045 66295.18232 367.2826005 90667.39111 368.7021964 64710.39194 369.6244602 17308.22832 370.3925977 50857.06828 371.1999838 354.0103167 371.8092191 84756.13704 372.5295111 1830.360198 373.1682428 38628.58254 374.4342324 367697.6524 375.6425984 123023.6897 376.3668071 37022.41852 377.2617027 80810.63468 377.7830505 27551.20759 379.0282608 87812.17112 380.4690761 57736.89511 381.2720754 27798.03691 382.1848867 57347.68862 382.8038434 19132.47374 383.5510807 37254.34607 384.3038293 31128.98266 385.5981548 55582.28972 386.4091859 3349.101573 387.3427852 65922.74938 389.2333941 167268.2954 390.5953507 103933.2284 392.1859474 53682.04439 393.2313031 38888.60075 394.2206344 26809.80647 395.2146786 34699.18331 396.4223755 37145.20771 397.0804157 10221.88744 397.8534152 41473.9945 398.7415247 2926.204748 399.3541182 18148.2892 399.8672919 25969.42945 400.6718909 28462.20511 401.8588611 31684.68381 402.8492702 9373.527262 403.4044469 26125.91074 404.8723168 45344.61076 406.0171687 22741.05129 407.1332695 28717.90062 408.0133061 1364.072165 408.6114106 39395.83311 409.6726132 10758.84125 410.3078875 21871.36345 411.3357485 18513.06215 412.1772113 12321.20051 412.790497 6842.834633 413.3350464 18063.53644 414.0161674 1645.029173 414.5439718 14679.21512 415.1426773 12351.53231 416.0955459 7081.055659 416.6143401 10857.88672 417.1585463 22212.56501 417.9422361 10855.52704 419.0382532 16080.23615 420.2702696 19834.12853 421.959973 17791.69472 422.7581384 3008.597498 423.3590796 19997.12326 425.1040904 19892.4165 425.7514759 9412.1196 426.5244395 16605.90085 427.4090714 1233.955798 428.1595789 16980.74235 429.6443753 14520.31637 431.0294018 14264.3316 431.8254589 2684.351127 432.5839894 8530.481227 433.3284795 7451.54761 434.5205503 14620.37852 435.2106361 6373.389209 436.0885786 11108.03879 437.0311809 5236.932417 437.7734537 8068.550963 438.9341817 11229.42614 439.665807 22261.57952 440.344904 5094.803842 441.0894301 13550.91936 441.6482619 3826.330594 442.78976 11737.12553 443.5387139 7094.251741 444.464711 7309.187528 445.2926443 7652.146161 446.3035613 5260.351899 446.9394502 3005.145857 447.7120585 7161.393532 449.318819 14324.91332 451.1003135 19258.06163 452.2761119 543.6546666 453.0183738 19572.57583 454.6442488 11672.73744 455.5872737 3593.790759 456.8553269 9971.494066 458.3944617 7834.624378 459.3458123 557.039707 460.0256309 6419.968923 461.0565441 6348.737835 461.8562905 4300.471967 463.0577125 10139.97642 464.3776854 2329.378167 465.2716676 1361.616101 466.8667711 7122.737395 467.4784428 5594.249387 468.7685138 13611.65027 470.4833539 4548.557674 471.2790837 4184.224268 472.2640641 874.128759 472.8096924 1202.495257 473.4458254 3007.484698 474.4449013 3697.867286 475.4615567 7255.172005 476.4208368 1248.0767 477.6630842 2735.815814 478.2908993 257.6039112 479.2502005 8089.995878 480.1436964 2933.842011 480.808475 1604.868096 481.6117967 995.1092303 482.8016026 4964.477491 483.589889 1472.671454 485.3012424 3558.530373 END IONS BEGIN IONS SPECTRUMID=1339 NAME=Etiocholanolone (LMST02020059) SMILES=[C@@]12([H])CC[C@]3([H])C[C@@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(CC[C@@]21[H])=O)O FORMULA=C19H30O2 INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1 ADDUCT=[M.]+ PEPMASS=391.0000 COLLISION_ENERGY=N/A RTINSECONDS=15.27 CHARGE=1 SOURCE_INSTRUMENT=Thermo Quantum triple quarupole MS interfaced with Trace GC Ultra (Thermo) ION_SOURCE=EI IONMODE=Positive PI=Ruth Andrew Num peaks=321 180.0807515 158681.4693 180.7267245 316012.6913 181.3592806 160214.2552 182.0050169 269238.7264 183.0704232 634175.2894 184.207142 242014.7172 184.9865675 708514.0729 186.0748667 806221.1078 187.2815009 832436.9391 188.5919858 791036.0307 189.2551122 181753.6079 190.3108259 618621.1493 191.2297964 30500.17285 191.8869162 367710.7682 192.7083507 48519.99023 193.27615 301922.1511 194.210282 85808.22461 195.1639322 290828.9846 195.6885986 16676.28125 196.280268 64977.70781 197.1332688 827519.8451 198.2038185 32809.02975 199.110392 1404672.745 200.283211 306081.2627 201.0840737 1081823.191 201.5333305 17044.32152 202.2270375 381548.9857 202.9050542 359480.4842 203.5851266 259076.9754 204.3918921 261096.9828 205.2209028 141871.4697 205.9718701 179715.5933 206.8078828 140548.9757 207.5600878 202885.1458 208.2411915 146370.9813 209.1201044 141867.0702 209.9305891 188083.047 211.2006035 636867.2923 212.1951156 165248.9522 213.1896236 1776163.091 214.2743079 998472.7736 215.3622407 1812122.343 216.420535 498919.7729 217.1602179 868168.654 218.4247367 836674.3438 219.6384581 337536.4145 220.4991587 164978.6099 221.1700017 277341.8686 221.9417884 149483.8767 222.8014629 288290.6126 223.4947208 138254.3665 224.2876588 297587.8242 225.2866706 275365.0725 226.1619136 384968.7972 227.1585728 441741.3026 227.7087545 73288.20604 228.282914 484805.8518 229.3835665 862781.6085 230.4687564 418200.5117 231.1566064 117543.6916 231.7073761 252139.75 232.4347082 209460.3915 233.127834 154536.9776 233.9574024 250563.3108 234.9761187 196163.992 235.746597 113665.8065 236.5958019 194928.3867 237.4452105 234934.6563 238.1374209 93827.95062 239.2974918 771377.051 240.4527698 435380.8076 241.2528428 31507.32539 242.3515941 479496.7004 243.1928148 117200.1644 244.2804938 2351855.428 245.4078987 612093.4372 245.9388486 66078.70163 246.7623229 375833.0211 247.586277 52397.4207 248.2490749 325825.5355 249.6643131 300425.6322 250.6872559 99566.42363 251.4760867 231246.1122 252.0299168 23632.95088 253.1964152 713386.444 254.372893 542909.1301 255.319226 859186.3072 256.0963302 241185.377 257.2938777 2389219.524 258.5894625 687146.5273 259.1351624 16019.87891 259.6569915 219954.8632 260.3268022 246106.1886 261.1737708 159546.8661 261.9857814 263174.0536 262.5924291 162839.3125 263.6662221 289130.8673 264.204741 63239.23574 265.3802871 303607.2371 266.7635064 314449.7892 268.3897023 401403.1432 269.1923647 34190.16263 270.3484044 5681194.679 271.388579 511842.5266 272.1841357 3228334.281 273.514556 1217311.604 274.1692331 3651.150968 275.1880504 780529.0681 276.4489346 344662.9676 277.1312338 217007.7028 277.8783848 454538.5964 278.6831523 175068.1195 279.4786402 521421.7303 280.0741435 163401.6597 281.2279872 529810.2812 281.9660357 31175.40775 282.9776428 496133.5136 284.0712931 124020.5398 284.6831287 302362.7455 285.306009 42153.45182 286.245812 551865.8493 287.617419 438022.2493 289.2892981 399207.9399 290.2765235 40991.51858 290.957239 305312.9078 291.5580954 55781.18739 292.4843909 283288.353 294.0146507 277114.1544 295.5137835 278147.742 296.9405557 194661.1446 297.6303034 76248.11263 298.6877831 235561.5855 299.4148064 11329.01325 300.2102935 312113.6344 300.9992002 20107.73483 301.6528691 186394.8762 302.4003054 45267.57682 303.1138247 205268.1504 304.2385387 110853.2318 304.9932505 164700.9829 305.7375597 116552.7844 306.4517325 76861.78092 307.210202 129775.8992 307.859523 54590.48926 308.7026738 112657.1549 309.4070109 6011.724772 309.9629607 153840.0185 310.7523861 4379.760758 311.5159271 140646.6124 312.1568298 19265.42318 312.9966997 78958.15827 314.0848891 118451.1906 315.2378208 23158.72721 315.9415879 43953.32096 316.9939056 98631.47747 318.0390413 35096.68817 318.6632846 89020.71159 319.3296219 20754.64006 320.2542968 69390.15444 320.8868053 32550.16615 321.924617 110590.8821 323.5316369 98936.82896 324.6527974 14430.34644 325.3174771 59404.84966 326.227015 16851.89648 327.0282661 53658.14525 327.9578434 3082.71416 328.6489675 64782.07393 330.0319385 82115.35384 331.3786114 80280.77116 333.0390442 88287.66387 334.7291902 62075.37474 336.3058473 60402.74749 337.1522147 4132.085498 337.8862603 48150.83427 338.5553894 2546.160807 339.3220791 44556.45091 339.9833315 4086.938957 340.8007871 28118.82772 341.4861367 25322.97183 342.1618127 18523.5665 343.2599705 15572.19557 344.4511229 112036.2267 345.6593549 50525.79297 346.544648 67760.69956 347.3474117 126205.2059 348.3898305 52838.28044 349.3056866 46973.97609 350.0442438 23000.9439 351.0312949 24100.31202 351.8110751 28646.34489 352.7626466 34620.44081 354.1488215 49001.22336 355.0569263 11760.22348 356.009916 40917.23704 356.8788494 21958.45787 357.4558763 7617.915747 358.6725875 52127.85298 359.4421803 961.7631999 360.3806388 2048344.119 361.538751 993204.9493 363.1374538 337762.7856 364.0531919 17895.87669 364.6489162 172367.3382 365.4492643 16643.83719 366.0497955 146152.2969 366.82673 28323.06109 367.5026201 137595.3488 368.3162393 4223.233862 368.8666019 154862.8867 370.1381549 139071.9334 371.2468244 33013.33633 371.9935126 125998.6379 372.9712626 91594.36839 374.1398435 57150.79163 374.9238671 92721.08275 376.3422842 312504.8438 377.7848403 211748.112 379.3074153 121946.1288 379.9271545 3314.313477 380.7798977 113417.9396 382.2619802 120118.2491 383.9117975 110900.993 385.3940643 125003.6036 386.7847746 100171.5639 387.5904581 10624.07049 388.3616052 74987.81367 389.6260023 58515.8776 390.3153455 47185.74053 391.386491 80842.57708 392.1333293 1505.171484 392.9415423 104382.9567 394.6047891 82891.61279 396.116903 75880.48346 397.0525959 94.20078125 397.7232255 59691.13393 399.0179082 46368.40207 399.9616924 42271.02604 400.7373344 15350.81899 401.3985824 14003.00664 401.9538919 53031.76071 402.8747292 20112.58604 403.5569396 35245.2185 404.16076 20239.78309 405.3413964 44900.70169 406.2778808 2386.493669 407.0693794 50411.00767 407.9645045 6211.65035 408.644767 45267.69793 409.4100127 3971.723942 409.9208719 50757.32422 411.3008015 37208.58337 412.2414447 6348.045585 412.8808986 41002.56727 413.8639662 26792.80209 414.6626494 21433.99609 416.0140686 47738.75217 416.5960388 511.8035482 417.2085432 22666.11552 418.1021699 15316.63081 419.1499532 26325.31239 419.8011583 7753.28594 420.6898053 14934.50749 421.2828789 14118.27993 422.1122717 15635.73722 422.8158858 16704.21451 424.1525987 36939.94279 425.5404707 12632.98275 426.5298857 19682.78089 427.1954729 5861.554508 428.0377075 12784.0645 428.7299257 15840.61813 429.4104011 9344.432068 430.5729244 38045.52937 431.308584 1141.993048 432.1319597 28250.91834 433.5926185 28221.91863 434.4001027 3342.10674 435.2362694 4983.124292 436.3453919 5235.395024 437.2619007 3953.257422 438.2072395 4422.732357 440.866333 2443.369466 441.431039 8902.119189 442.6937497 15218.11005 444.0456361 10777.02909 444.6215243 1736.956002 445.4689827 2278.562594 446.1987186 8850.93689 446.8656631 9867.379188 448.3509927 10998.8991 449.1920186 1761.888741 449.7922742 12842.466 451.4192074 15651.37638 453.5102395 2145.307813 454.2744173 5239.721794 455.0069553 5015.962386 456.3132466 546.4408813 457.2405807 5468.894484 458.1238196 9323.363525 459.3125068 13731.43398 461.0902511 7289.218372 461.767911 2364.131152 463.0600883 8753.106151 464.0059353 1141.871899 464.8633266 5623.567662 465.5828552 1449.306315 466.2547136 7747.140522 467.4774263 14911.61683 470.308171 386.8726074 471.2514091 2216.634897 472.6306847 1902.725521 473.2833045 3174.030288 474.8128504 11973.4339 476.5569832 3646.944987 478.480124 3141.521297 480.4027889 965.4981527 481.4814869 8510.505768 482.4540587 7191.200879 484.4905306 3795.165721 485.1652539 1472.01818 END IONS BEGIN IONS SPECTRUMID=1340 NAME=20alpha-Pregnanediol (LMST02030264) SMILES=C1C[C@@H](O)C[C@@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@H]([C@H](C)O)[C@@]4(C)CC[C@]3([H])[C@@]12C FORMULA=C21H36O2 INCHI=InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1 ADDUCT=[M.]+ PEPMASS=464.0000 COLLISION_ENERGY=N/A RTINSECONDS=15.27 CHARGE=1 SOURCE_INSTRUMENT=Thermo Quantum triple quarupole MS interfaced with Trace GC Ultra (Thermo) ION_SOURCE=EI IONMODE=Positive PI=Ruth Andrew Num peaks=318 303.4513437 184.1875 399.8819996 421.2681478 451.8903636 500.4269206 385.3492323 756.8024902 426.3209229 1377.505371 446.1489563 1486.172201 415.5766602 1570.558268 391.3333574 1792.843424 460.6904137 1832.751302 483.2527404 2035.255013 421.1845703 2260.553874 474.2814689 2443.087728 403.5408661 2511.843811 345.0714397 2709.085612 232.228057 2735.249674 432.4669965 2775.561406 482.0983739 2871.649091 481.1143639 3091.407552 376.1746826 3247.051758 417.4239362 3269.298453 419.0301819 3852.611654 410.7781684 3975.805827 389.9408264 4045.870117 401.9460107 4121.986995 443.5348036 4197.532186 468.8484888 4270.141032 242.9469147 4284.908529 448.1103987 4331.583862 472.7577202 4391.689885 479.0748853 4401.572357 478.2674811 4440.49528 456.1857776 4554.012817 441.3106246 4607.249288 454.2597128 4650.199219 404.221405 4823.075846 424.7556421 5047.097371 462.4455345 5050.816569 264.2951243 5066.926921 449.3846022 5072.078613 484.4799116 5343.460531 468.2093531 5432.155599 392.9064026 5540.895833 406.2983639 5581.332677 473.5754411 5583.948812 429.5658971 5866.262044 476.5841488 5950.803445 459.7864167 5966.613078 298.6725936 6131.267253 471.1489972 6657.999797 466.6509725 6684.196777 461.7383714 6763.901723 431.2454804 6850.085571 350.9466999 7127.303304 448.8277363 7635.267415 266.1434631 7675.73112 413.0664301 7795.316895 364.2225813 7802.605957 463.3086946 7884.893392 458.7293182 7949.446045 456.9640783 8055.671387 359.736122 8181.297689 229.860321 8237.838542 465.4711757 8252.301432 475.3907329 8317.457645 382.246582 8335.761719 245.9157867 8338.157552 480.2233551 8423.340454 434.5508309 8427.002848 405.7944946 8649.880208 457.5896722 8655.566447 450.1663616 8724.851156 366.7184093 8768.879639 346.467386 8931.183594 409.6062415 9236.48277 356.0550018 9325.923421 251.9963989 9343.408854 300.5697531 9566.552409 425.5514731 9694.210978 401.2057683 9795.323079 408.9277191 10157.83285 337.6153059 10348.65365 352.5869959 10366.3455 393.5491415 10397.01367 423.8150117 10414.1097 396.6038937 10612.73556 368.3097243 10678.84784 323.0308781 10680.62594 343.2085266 10687.03451 206.2200775 10812.46484 433.2407344 10845.2924 334.381933 10859.77686 216.747718 10943.27734 414.0117555 11146.03418 422.8065547 11260.51607 446.938933 11306.80216 428.2828678 11323.12126 361.1818574 11326.61145 354.4013435 11441.49686 371.0534933 11611.64472 297.2354644 11666.11943 421.9459029 11932.98942 398.2014605 12042.29183 236.8472791 12258.08724 419.5499337 12391.61737 249.0276296 12509.75977 322.4241115 12666.50108 362.6938703 12744.66886 267.3234863 12887.33984 430.4735747 13166.48739 408.2287282 13424.10119 464.5889077 13886.91829 235.2831017 14443.90918 445.1643811 14702.01636 196.1564996 14935.5026 366.0079089 14998.1984 470.0689108 15093.55273 383.7750872 15137.39168 338.3349963 15469.69279 414.9591979 15604.15181 320.6761417 15967.00522 427.139203 16331.99628 442.5101298 16375.25226 467.2669561 16488.22998 270.2199031 16906.8654 191.9300428 17015.75065 330.3231984 17160.41471 325.9636709 17178.31608 364.9605332 17260.38835 244.3659854 17286.40365 333.6689069 18115.01172 318.3586714 18309.99854 420.6785974 18429.74148 335.8283041 18601.33822 283.5585539 18657.42627 199.1868439 18865.85156 410.2232345 19167.73633 308.1798521 19394.97852 312.3548279 19629.23828 416.7903846 19745.00798 260.6750835 20058.29378 394.2881292 20085.84969 418.3494876 20285.99805 348.0796698 20385.80668 336.7632249 20417.79395 331.8859144 20542.10254 400.5460378 20774.97497 370.1469227 21473.73159 255.1666645 21927.67969 246.8164051 22611.53145 399.2089845 23536.63363 397.6246216 23549.75106 455.396889 23630.57153 258.3189636 24198.73698 223.8805695 24202.17448 305.7436858 24244.81673 367.4580683 24528.65918 293.0518107 25574.95962 321.5712696 25585.87218 335.137445 26531.19466 317.7184342 26561.5446 383.0175081 26621.39809 228.3739542 26918.7194 183.7510016 27025.58496 407.0426626 27103.05884 218.956374 27278.29753 384.4972421 28540.00195 278.8628891 28581.86263 369.2570621 29080.34211 328.5775178 29390.14014 217.6054796 30191.83984 189.7769392 30996.53516 332.9379488 31495.45907 247.3758989 31897.91016 402.6078449 32531.48173 204.2897536 32552.42448 453.1361936 32740.03971 353.3702316 32985.90055 274.3143226 33166.48242 182.409259 33228.56576 436.9468718 33290.59526 395.4875627 33298.22072 381.5408231 33427.4479 301.1821017 33787.01758 360.2841322 34879.51318 329.2769941 35251.02913 280.8399974 35371.28939 313.0787239 35722.61133 282.8799654 35743.86882 243.5566274 35785.03402 355.1312514 35795.67513 313.5979891 35941.26823 386.1755033 36099.04102 215.0906412 36135.85156 411.8421601 36640.26755 387.7152997 36682.51563 440.5594607 37109.76237 348.9076884 37710.60319 435.302854 38117.82324 260.0110656 38192.66911 309.9788078 38654.53508 282.0813631 38735.71419 304.4851567 40127.80634 363.484306 40382.11003 214.3404267 41756.59635 208.2476968 42210.68034 294.7828844 42338.0553 390.6351805 42530.80581 310.7665471 42647.12305 248.395561 42692.63407 229.2629495 42770.93009 347.4266942 42809.4106 351.5612829 43486.20117 319.4968667 43997.08594 272.2474604 44746.95638 307.13573 44748.98824 451.1689193 44844.38086 290.9708602 45706.48307 263.1712315 46628.06079 405.0913104 46834.9128 324.0791315 47257.53304 345.7805889 48018.46354 302.6841457 48363.79476 350.1087378 48374.26681 325.3369386 48892.67639 189.1206081 49009.73035 234.6836115 49061.88436 216.0691888 49142.18327 362.0267868 49803.95508 249.9418083 49822.6261 230.3955913 50114.88151 339.9663086 50613.88118 330.9476369 50615.29753 208.9668001 51056.26758 296.5530164 51402.38086 187.1891172 52089.92057 294.1560713 52784.38363 309.2253007 52861.06445 279.7781311 53109.45329 202.1084273 53275.81576 298.0905756 53585.22282 380.2100272 54434.89974 231.4569143 55332.75033 201.134497 55744.4515 233.2029037 56107.21639 265.0676569 56777.86442 236.0582151 56909.70923 299.7065907 57480.38045 358.7858935 57893.43262 266.773156 58961.27995 289.2486146 60268.60002 245.3923068 60550.8798 311.4721213 61256.32699 392.3492293 61303.09798 281.394451 62343.44792 276.2131644 63394.7513 389.1600674 64279.54736 261.8124986 64670.27067 180.0737661 66231.57951 295.4990383 68628.03581 200.005472 69878.0612 218.2290197 70082.96484 344.2890354 70160.2548 292.3303217 70357.1722 374.9448414 71320.46338 316.688134 73823.84115 203.4249247 74533.51953 274.8391641 74727.19141 209.919388 75418.18327 270.8654983 77306.09375 205.5299246 79231.55941 239.2047086 79918.62357 227.5116935 83722.35246 194.3769408 83824.18424 213.4163484 85046.6263 210.8986873 85478.41732 277.8659193 85492.84733 378.6088996 86597.28516 255.8057658 87782.21549 284.5718178 90331.14193 251.4566121 91789.66797 221.3419926 92193.89583 439.1998077 92369.51579 188.044991 92392.15381 224.7816604 92671.06706 242.1741438 94044.17188 258.9580164 96167.32161 240.6683549 98724.46842 184.6402498 99476.21419 223.0924291 103971.0929 183.043065 104736.3435 327.0510153 105260.9945 220.0437616 107923.7546 315.0774626 108983.8138 192.8509178 109006.2324 269.2059938 109418.4154 257.1556317 111554.8402 287.4343473 112656.4243 268.4082957 114122.2013 357.2351707 119273.4014 254.415494 119623.8678 226.1899264 121510.3122 212.3745721 122199.6198 198.5896266 124386.943 237.8104834 126218.195 186.049487 128673.5798 207.1050025 129708.0013 191.0082608 129717.1543 181.1328788 129858.0977 373.5551096 133206.2891 377.0888419 137407.5827 195.2813089 167282.1042 197.1347262 203074.2741 342.5512202 224016.0814 273.29528 252542.5806 286.2904248 265208.2167 253.189561 281363.2454 372.391007 345984.4354 341.3921196 530749.2661 END IONS BEGIN IONS SPECTRUMID=1341 NAME=3alpha-hydroxy-5beta-pregnan-20-one (LMST02030175) SMILES=C1C[C@@H](O)C[C@@]2([H])CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])(C(=O)C)CC[C@]13[H] FORMULA=C21H34O2 INCHI=InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1 ADDUCT=[M.]+ PEPMASS=419.0000 COLLISION_ENERGY=N/A RTINSECONDS=17.9 CHARGE=1 SOURCE_INSTRUMENT=Thermo Quantum triple quarupole MS interfaced with Trace GC Ultra (Thermo) ION_SOURCE=EI IONMODE=Positive PI=Ruth Andrew Num peaks=293 385.0042621 112.892806 365.0758032 130.1092773 229.3733038 672.4953125 413.1913763 698.8214111 200.9512928 1808.767188 406.7105692 1938.030306 458.1066756 2066.893608 370.9793319 2362.783732 414.6342184 2440.712187 477.5199642 3573.906268 342.4208757 3877.761165 324.4534912 4689.430013 422.4313965 4825.413411 411.4044819 5040.789046 315.0987622 5355.891406 398.88175 6665.799935 273.4545288 6701.046224 469.5471768 7310.591992 476.7135719 7892.337146 303.5299285 8154.450477 471.3528088 8187.426357 483.6892177 8913.618266 352.5212407 9094.546224 347.204714 9112.845703 482.1853131 9120.650065 466.6904122 9706.487465 480.0264741 9799.712565 224.5360565 9872.490885 481.5326913 10134.66796 474.0225362 10320.897 435.3352354 10326.4415 484.9623513 10479.42447 369.1892005 10623.66258 368.2443532 11342.87433 367.0928722 11365.13424 353.0753757 11780.77616 396.0047931 11872.49421 305.2272558 11907.13718 483.0769679 11976.49403 460.6958882 12051.70296 472.1485507 12174.74203 464.9673133 12540.14292 355.9124405 12857.90495 456.3142349 13204.76162 429.750975 13207.93281 465.8487785 13607.79389 338.3577461 13894.76303 397.487098 14163.60802 308.9215582 14168.53356 480.6238364 14850.42516 382.1799574 14937.42488 356.7531481 16040.95804 423.9661052 16108.91594 392.9932397 16825.33994 464.2301461 17137.98756 209.9953156 17207.8724 346.7029604 17390.03372 426.8102513 17654.16667 350.9137162 17710.10807 460.0943791 17808.94727 326.0333243 18143.75977 337.5174982 18199.13128 310.5255385 18438.54332 250.0835146 18548.14372 431.712024 19030.92607 313.5111108 20555.49186 306.7550049 20700.0638 454.0582152 21736.85785 450.775026 21998.30127 384.1480908 22052.44052 370.1788736 22110.81372 326.9161495 23746.40215 351.7122665 24137.87538 449.1045769 24314.60929 463.487355 24720.36229 470.4095556 25007.94152 361.0065189 25071.81956 343.2174403 25180.1737 475.7216933 25987.99543 467.2394981 26505.3448 478.5386678 27518.23645 347.754845 27608.16997 267.0892993 27632.47018 402.3992548 27653.99191 295.128283 28308.40646 327.6488698 28446.07757 276.9507016 28764.69798 341.5089048 28949.47954 345.0332509 29051.59465 453.0805463 29060.57669 365.8506886 29677.17142 473.0932312 29806.9167 436.277107 30039.52106 293.6309011 30087.2683 364.059099 30313.01745 348.8172527 30350.07534 458.8125518 30406.00126 468.6287798 30477.65308 350.0510095 30712.67948 380.9409054 30731.25015 278.9761613 31144.04264 362.4880241 31184.81934 378.1317258 31673.51732 377.0773425 31799.75651 450.026227 32109.60715 294.3823079 32220.51054 340.097254 32395.67581 335.7619396 32684.34508 457.3716975 33349.69392 333.0082999 33604.48742 355.0456122 33982.18037 445.0652908 34441.76605 339.1457421 34473.7103 373.5180868 35555.44782 311.9110621 35691.39466 346.0076467 36431.32375 394.6575547 36446.17246 247.1449393 36584.75076 374.3732159 37053.03971 236.3852226 38121.88991 336.7918401 38402.66211 455.4799067 40344.64953 269.2051469 40529.86113 263.9673537 42503.1709 448.2243951 42817.93899 417.2705911 42988.66276 333.9809399 43069.34961 300.8071917 43418.81429 418.1158272 44018.54797 258.5028113 44570.55469 375.7671884 44915.07923 290.2462203 45058.0715 452.1398018 45397.58009 462.1448342 45729.38468 440.5239146 46475.26932 432.3678046 47034.52834 434.8090612 47227.48851 344.145556 47430.73509 312.9684961 47460.70576 358.2994136 48470.75609 387.3386455 48633.81243 443.5445973 48689.41189 252.1595579 49312.73698 446.7231162 49327.87793 325.0506195 50214.18095 311.2508683 50359.14014 297.2695238 51034.61432 321.8155221 51275.21637 359.6384138 51303.29492 334.7917883 51733.43734 291.1110346 53130.3083 427.4930258 53171.68822 433.58926 54663.57715 386.3167326 55706.21273 438.9623872 55719.36478 437.1536229 56994.1064 240.5059019 57371.9818 425.8506159 57706.65356 192.7368108 58114.41556 193.3145038 58242.41276 238.1482257 58774.01986 318.7093758 59614.82611 424.5854967 60349.30335 212.2443912 60927.86842 430.7443128 61202.67703 420.4002141 61440.45725 279.9974635 62786.9973 323.5193757 63048.6479 332.3890924 65039.21701 441.9232788 69412.68796 263.2827972 69781.33522 277.8731113 69985.67588 320.4040332 70686.45781 184.1865435 70807.21416 416.4091448 71305.12054 428.8582386 77366.81284 301.5298228 78439.79399 419.5778167 78720.39844 237.3280859 80110.20812 415.3093659 80335.78123 266.3822979 80714.81374 272.8747346 80772.88939 292.5319417 81216.00618 197.9515066 84174.5623 421.4335312 84983.69782 418.9708613 86323.08097 413.8487424 87334.86165 329.7290708 87650.28417 309.682512 89353.57228 287.3877796 90816.6215 307.8207165 90918.47265 235.8351329 91613.71507 304.4053068 94275.86401 226.4226671 94346.02751 317.4525725 94987.78001 306.150158 95180.43039 259.2174788 95810.19909 245.6256069 96158.86935 288.9393867 96916.97054 423.0475368 97144.99486 260.4816187 97564.13877 412.3649848 99214.97806 315.8778269 100435.6732 181.1974953 101191.865 331.0638419 103469.8155 285.7939627 104652.3818 296.2760195 106130.0153 275.8653134 106575.5471 302.8827498 108361.8713 403.1548402 109022.4069 179.6410415 111255.4885 395.282521 112300.7321 223.9964644 113288.8443 254.3992042 114236.8289 181.9659072 115066.121 410.7050102 116935.313 398.1636783 117297.7616 180.3611403 118930.1172 409.1234916 121239.0983 207.2020414 124792.9339 261.8767269 126345.2396 194.0155812 126671.8992 372.410812 127884.6846 407.5566827 129735.0973 399.7172811 130288.357 284.3489639 133712.4967 234.7171134 134541.9286 246.3941376 140888.0727 396.7153852 142160.8424 271.3060686 143863.6243 209.0245602 149562.2969 401.2919298 150766.427 393.7289249 151049.7874 274.2998809 151681.061 191.9468456 151748.6549 249.3867562 152721.7804 205.9412463 156012.1505 265.2250189 158879.7298 251.0690622 159910.1892 233.1149852 161217.1663 283.3290267 162414.073 195.2169851 164045.8832 270.052828 165633.5837 248.1174224 165983.0725 220.901084 167330.8246 222.6119362 167446.2419 219.524355 168238.2564 257.444958 169100.7813 253.2220795 173990.1346 314.4063071 174692.0599 328.3974282 174951.3278 268.1477085 175534.882 231.6702741 175577.9813 190.7267573 178595.186 282.5135052 182980.065 243.8461876 183413.0391 218.0329186 185446.945 204.417008 192197.1407 406.005936 195488.3497 244.6321814 202819.1834 202.9788129 218875.7986 255.2982357 224926.5498 197.0366001 230117.654 228.5612011 232478.4322 392.0483994 242901.2103 187.2678656 259115.5702 189.249451 271010.9262 183.1951998 272503.7343 200.3314381 275638.3706 256.3152987 280159.1561 242.4562137 310735.385 211.0989347 310922.87 188.1062073 311252.263 299.601917 321754.9728 216.3127209 325599.9765 186.4949232 332521.0991 239.3911453 335354.677 227.3110275 353400.3645 213.2583466 369163.169 390.6136612 370602.6582 404.4749152 416368.5646 201.5111895 464950.2224 243.2222045 465466.2016 281.410023 470747.6658 185.1609003 521913.8555 230.3457062 527615.4556 225.3348003 543632.2317 215.1352394 565818.2245 199.2051889 627637.1826 241.372942 822495.9501 389.5248609 863225.4243 298.3687673 947695.5202 388.4467655 2329450.497 END IONS BEGIN IONS SPECTRUMID=1342 NAME=Pregnenolone (LMST02030088) SMILES=[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(=O)C)CC[C@@]21[H])[H] FORMULA=C21H32O2 INCHI=InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 ADDUCT=[M.]+ PEPMASS=417.0000 COLLISION_ENERGY=N/A RTINSECONDS=17.9 CHARGE=1 SOURCE_INSTRUMENT=Thermo Quantum triple quarupole MS interfaced with Trace GC Ultra (Thermo) ION_SOURCE=EI IONMODE=Positive PI=Ruth Andrew Num peaks=310 292.0409306 22.64086914 352.4586487 123.7321167 450.0281982 1142.133691 441.5227021 1592.210815 422.2544186 1722.683917 435.0018434 1830.8875 298.4970524 2778.835938 335.1365658 3514.776416 363.9782793 3552.302344 476.0639235 3560.955652 382.2437945 3667.46311 271.2240588 4295.966553 480.632972 4301.220795 423.8377445 4648.745996 458.5689288 4666.811999 476.7125019 5048.334436 444.4945984 5733.178906 477.400646 5830.365137 481.5238778 6325.366962 375.7635435 7234.500195 443.1921585 7450.085742 482.4756406 7714.172095 478.1491174 8497.985648 380.1442825 8969.128125 376.4029846 9662.314063 284.7029717 9790.318652 367.5832384 9829.689673 379.3044806 9878.87666 380.9109032 9885.182362 436.1903501 9955.084937 479.4747815 9971.663824 456.5631341 10181.91274 425.1568632 10828.89105 465.7298877 11313.66727 368.5656619 11347.72719 355.4730802 11533.6082 377.6751709 12031.40156 455.0778318 13125.69492 341.0995253 14486.01887 475.4116472 14715.59906 455.7314207 15161.69258 337.1695639 16142.37246 413.1339343 16398.33548 414.7615967 16437.99844 360.8352605 17662.38096 484.4240925 17824.34589 472.1102405 17876.49973 470.2006035 18131.40811 473.4027378 18382.66109 432.7620214 18422.08031 461.554289 18634.71095 433.4617947 19039.24851 348.0229585 19170.99146 396.0665265 19371.67072 325.1433063 19393.58186 286.1265869 19410.7875 371.0460624 19697.02167 307.7638572 19720.78976 360.122353 21067.31044 468.8424243 21511.11104 462.9871707 21754.30901 346.3878563 21775.04944 381.7158284 21945.74233 366.3096532 22363.99022 431.336165 22469.90768 467.248189 22588.49041 464.6231606 23242.57493 359.3438834 23446.20994 377.1211509 23775.24844 401.1427449 24252.31304 378.4430155 24287.96904 272.8032278 26457.3291 457.5766298 26854.00587 432.1826958 27059.05334 453.9828075 27196.94023 384.9843742 27268.5229 399.8675549 27298.7537 344.0082397 27636.24844 459.5045462 27786.57756 345.5509195 28315.19297 383.5905113 28532.27626 449.279908 28625.01018 452.3447812 28869.11919 363.1940981 29286.83896 362.053256 30066.34727 393.2713155 30632.52983 342.3329599 31066.57827 282.0476379 31675.09688 343.278521 32259.33779 275.3332203 32494.34683 364.9242661 32606.75344 347.0539024 32663.95166 191.9430315 32710.33584 295.4478487 32896.32668 302.1624404 32896.88175 205.6450867 33033.16504 354.951543 33057.08547 443.878041 33594.25951 304.9552835 34049.66436 193.1854858 34398.05313 341.7651202 34811.12578 344.8840509 35199.97695 319.1532884 35758.54229 321.1624553 35944.3502 348.7951266 36542.63194 267.2347048 36740.14785 434.12776 36838.88506 446.1497439 36931.00778 451.0710583 37840.84785 273.9646787 38032.32651 405.341238 38149.63279 351.782 38345.62801 306.553146 38588.99076 447.7350349 38640.22819 228.3709188 38925.55498 305.7576284 39808.06741 256.9784252 39828.62793 340.1852921 39876.63765 309.9726404 41161.52629 278.0821514 41753.10669 430.6414486 42028.16701 356.5962318 43263.44189 435.518066 44046.68213 350.1383508 44185.78392 442.2809432 44232.38079 339.0911842 44933.89012 280.5332003 45548.77207 374.9485601 45550.3207 320.5850611 45711.37153 353.3434344 46381.05168 321.7041883 46450.99675 400.552327 46953.91875 390.3015228 47676.17833 337.8351158 48063.51327 274.5031577 48649.76563 416.4413011 50714.40838 373.4264409 51032.35288 440.6011744 51464.26187 203.5703603 51992.69131 322.6099334 52153.97864 427.8359983 53460.16061 222.6711249 53515.01523 303.3647876 54658.68027 275.9764217 55092.44368 309.3347986 55493.19326 326.0571873 56672.9959 205.1211335 57606.98223 319.751731 57832.5924 311.031438 57966.99834 424.5676632 58268.09259 183.6843929 59269.87676 323.5052377 59683.40308 415.4799078 59820.82317 273.3285829 60472.42227 336.0196745 60604.26812 437.2639885 61129.9774 302.7312448 61283.19561 421.3351532 62022.42771 390.966428 62694.90674 429.3569586 64068.41406 304.2683198 64846.85168 263.1598516 64875.30234 230.0528122 65408.7738 395.3989405 65554.9085 426.1092145 66018.12501 372.2003122 66115.74683 419.9570646 67031.08814 324.483457 67296.70469 277.2115373 67500.49648 412.2733912 67520.24242 269.2875575 68100.69219 423.0257616 68114.14308 251.2347071 68516.07295 226.8606967 68881.91797 439.1710319 69843.61582 370.0594943 70264.15773 413.8963905 71838.98073 261.5716975 73478.9666 262.106924 74550.11387 394.0066066 74674.19258 334.5182067 74826.98154 271.9794216 75534.59336 308.4107394 77844.59108 410.9819913 77883.62326 199.7126505 78079.88906 238.2221468 78793.15283 231.5759568 79245.78438 232.2703004 79415.52207 398.7141361 79976.3005 284.039552 80875.8125 332.9800547 81641.1177 263.7464353 81999.15186 397.1887252 82045.63066 222.1249324 83401.37617 392.1670192 84135.91025 249.7632727 84238.82422 358.2841523 85959.85868 418.6882246 87973.777 215.8059651 88046.02363 409.4339979 90667.30813 208.0423523 93317.64648 291.315368 93929.59527 294.5067524 94751.94446 244.8442478 95200.40283 218.5431869 95958.34395 282.6124745 96271.35938 388.7273307 96495.12881 285.4436433 97760.61616 331.3849361 99177.55254 234.2581026 100563.6484 292.9594297 102501.7528 407.9893267 104380.0027 406.5168528 105963.8999 234.8207333 106246.5375 225.3972712 106975.6217 389.259609 108977.5793 230.8438564 108984.5832 330.1837115 109139.2684 219.3375512 109618.6865 247.1728059 116289.6094 233.2236589 119647.7885 246.3958794 121118.7354 235.8499223 123168.9062 270.41065 124937.6049 318.1951031 125206.0661 254.3939873 126614.0398 245.5321739 126659.7649 248.0061111 129622.528 250.543063 130687.2669 328.6823141 133605.6274 299.2984239 134055.5281 404.7234446 134950.8074 251.9865094 138439.0724 287.0288612 142509.3163 300.8949636 143228.2867 202.2199184 143925.5738 417.4532358 145928.9558 182.0350992 147195.7956 316.6691137 149683.8668 212.072595 150104.1777 258.8646346 152247.9352 185.2076947 155837.1469 220.2015493 155871.5039 221.2667895 161615.9253 257.6091017 163698.368 217.7273696 164642.5402 248.9084317 173897.6795 307.2525208 175428.3044 260.232914 175785.0167 266.3039777 179129.4154 289.7210102 185315.2685 268.2655233 185832.4932 264.9857744 189114.5206 255.1657199 189554.7 327.1826778 191558.6174 226.0627703 192155.2011 229.1905034 203742.3232 315.0373154 206213.1887 216.6512104 214501.4479 200.3960921 226466.6891 403.5478698 232022.0668 227.7884431 233103.8924 281.0460269 235799.8737 256.2836641 244266.3281 186.5333035 251636.9122 202.935213 262105.5878 297.5775824 268564.2499 207.2674151 269324.3484 253.1945469 269903.6969 204.4825988 273175.8039 243.781516 273561.3205 210.5337703 279238.3613 190.4671401 294327.1696 241.2184886 295992.7613 188.1056441 295998.8437 237.2705981 314352.2292 313.4593787 314364.1297 206.1746537 328610.7609 193.8458904 332296.4338 211.3210644 335150.876 196.1904697 342717.3688 279.4535869 373887.5766 191.2335413 375007.3605 201.2789304 380521.6702 224.6243603 383180.4046 214.8576046 400353.1002 192.6441951 412155.3521 198.1844637 461678.9637 387.5912095 489583.6838 242.2321817 491277.1375 185.9478488 516041.5422 187.3677546 519733.1293 195.0126118 541217.6346 199.2040448 555820.916 296.3609949 566759.7108 288.3634485 573467.8566 240.5672982 577667.3076 402.4108045 599170.517 213.2858431 607113.2291 209.1900058 618647.1992 189.2368735 623267.3492 223.3112652 773259.0836 312.3645253 786047.3711 184.6029945 808789.2481 179.899159 852948.5096 181.2954416 924528.7617 197.1776753 1010213.253 183.0836448 1150655.753 386.4576031 1265804.115 239.3023679 1564949.099 END IONS BEGIN IONS SPECTRUMID=1343 NAME=progesterone (LMST02030159) SMILES=C1CC2[C@@](C)([C@@]3([H])CC[C@@]4([C@H](CC[C@@]4([H])[C@]13[H])C(=O)C)C)CCC(=O)C=2 FORMULA=C21H30O2 INCHI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 ADDUCT=[M.]+ PEPMASS=372.0000 COLLISION_ENERGY=N/A RTINSECONDS=15.27 CHARGE=1 SOURCE_INSTRUMENT=Thermo Quantum triple quarupole MS interfaced with Trace GC Ultra (Thermo) ION_SOURCE=EI IONMODE=Positive PI=Ruth Andrew Num peaks=131 464.4471299 105.5970866 204.974877 137.9010417 348.4578534 202.2462565 367.0292029 539.6888631 436.981922 695.0421549 460.1876586 745.4823812 437.956543 801.569987 461.1830454 992.6746826 355.8486452 1010.457275 457.238372 1012.674093 480.3537742 1041.937174 470.2748127 1101.784587 401.3735837 1391.877604 475.4623282 1574.111491 412.3186541 1632.950521 324.0556134 1770.159831 367.8893399 1899.194661 476.3481817 1910.807048 484.589452 1918.456299 451.2439352 2184.490885 262.7193966 2200.643636 481.1267378 2235.360209 406.3187256 2396.336589 467.1555746 2401.642253 196.1975771 2405.798177 351.799236 2428.298991 287.5415097 2457.536133 413.6486892 2652.744385 474.0641904 2699.92985 371.7897339 2833.676758 262.0292349 2894.168294 311.7423556 3022.627279 322.2618514 3095.68099 207.1056163 3222.876302 459.3405113 3429.064596 409.4312771 3640.498942 478.7838764 3840.400798 465.2610604 3852.913411 345.5491141 3878.045898 316.7854995 3920.774089 415.4838352 3937.564901 452.9283824 3971.108073 381.4903909 4035.331787 337.3510967 4156.239746 260.8237305 4284.087891 373.6240411 4444.506185 256.0339702 4482.798503 455.4131407 4483.298096 472.5318893 4770.620682 385.4221746 4841.26237 370.1785236 4846.922363 234.8766268 5230.482747 347.7211582 5382.730957 482.2071693 5465.18634 407.8198041 5659.909505 453.8294432 5662.615234 468.0924675 5681.202148 246.8552903 5841.834473 224.2234462 5899.566406 249.7374853 5977.131185 425.8724928 6567.614583 181.1678619 7087.41862 231.9877935 7194.286458 387.8518563 7277.312826 184.4765015 7313.647135 392.2202348 7363.757161 226.5993958 7382.764323 429.1265227 7461.156525 443.2024305 7502.868978 355.0881004 7562.356608 418.1118044 7835.917318 320.5555688 7840.196452 339.9344879 7860.738688 257.8690186 7898.347005 309.884069 8124.226888 317.4689609 8188.333333 313.2094443 8407.318359 444.4576901 8540.633911 356.5712933 8555.899902 344.1470303 8602.392253 221.293251 8668.222005 420.3815708 8689.812581 299.709461 8710.499674 251.6543057 8944.021159 331.065543 9533.577474 288.8579394 9672.718099 411.036192 9698.797852 353.2758551 9983.57015 350.1134965 10008.09391 334.4507631 10076.91862 271.2388 10326.76107 434.0686791 10357.1757 323.5120679 10464.98844 189.8794094 10481.22331 436.3003747 10554.22949 358.3160465 10746.09277 377.1689495 10754.61328 212.3551636 10795.39128 294.266513 10845.72766 338.7373297 11064.74674 239.9918626 11223.43522 183.6889802 11414.14844 446.4952353 11447.60645 365.1281218 11862.6333 327.1295496 12158.44141 404.9816307 12528.53255 398.0340468 12654.85181 325.3836433 12956.66927 244.0969921 13559.14974 435.6348113 14281.06868 234.1304222 15201.25326 230.6675971 15492.18652 318.3226363 16872.56445 278.5037118 16964.32194 214.9545948 17206.59993 315.1955387 17967.95313 237.2590177 18710.56608 284.8169344 18787.55273 188.4006373 21372.62109 216.8456864 23553.29362 229.2420651 24667.18359 186.9126508 26468.43164 203.4373182 27154.1224 342.9645181 28072.39583 277.0185288 28861.30924 199.0389312 29004.50846 202.2018372 37157.37565 200.6046616 41331.44141 390.9934967 41972.17839 329.143815 46180.77539 218.1223687 55522.33594 END IONS BEGIN IONS SPECTRUMID=159 NAME=ent-7-F2t-dihomo-IsoP (LMFA03110284) SMILES=C(CCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCCC)(=O)O FORMULA=C22H38O5 INCHI=InChI=1S/C22H38O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19-,20+,21-/m1/s1 ADDUCT=[M-H]- PEPMASS=381.2000 COLLISION_ENERGY=18 RTINSECONDS=3.4 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=85 71.3 1580 79.32 4271 80.94 1887 82.59 1581 83.12 7944 88.91 3196 91.23 3951 95.53 311 97.08 54220 109.03 2634 120.94 6556 122.72 5850 125.4 26820 135.07 5615 136.99 3604 138.94 523 140.98 14540 143.12 851900 144.99 1030 151.28 4033 155.36 1286 156.85 25470 157.43 6291 163.34 277 167.29 5262 171.83 3135 177.24 21400 179.08 16840 180.86 27050 181.47 11510 186.7 3653 193.06 26750 195.1 6137 201.1 116600 202.74 1062 203.3 32560 204.61 1460 207.24 20160 208.03 592 212.08 717 219.22 100000 220.13 7037 220.8 2077 221.75 12360 229.21 2431 230.72 778 233.97 1390 235.08 8928 244.57 838 245.59 1710 247.05 21060 257.44 1871 259.98 5216 267.41 4196 271.52 5222 283.28 94460 284.72 2990 289.1 9348 289.91 5416 291.12 38810 291.64 4228 297.63 894 301.12 36180 303.22 8579 309.08 12890 310.5 4211 313.26 1613 314.8 5131 317.67 2674 319.16 196000 323.14 2556 327.16 570500 328.92 2498 334.73 1879 335.54 1147 337.13 424200 338.59 2474 342.53 7188 343.13 2749 345.11 355800 350.76 3985 361.33 387 363.13 805000 365.03 1762 381.14 3219000 END IONS BEGIN IONS SPECTRUMID=1717 NAME=17-HETE (LMFA03060091) SMILES=C(/C/C=C\C/C=C\CC(O)CCC)=C/C/C=C\CCCC(=O)O FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=58 57.03449249 4536.2919921875 59.01383972 89931.0234375 59.01568985 4399.4619140625 67.05540466 6254.1235351563 67.63314819 3099.8850097656 69.03466034 2679.9211425781 71.01390076 9355.072265625 71.05025482 29749.58203125 71.19231415 2195.451171875 80.7559967 2269.8984375 81.07116699 3165.6489257813 83.05031586 7365.8657226563 84.46376038 2258.4438476563 85.06589508 32358.802734375 93.07099152 5925.658203125 97.065979 4611.16015625 99.08165741 3954.9797363281 105.2813721 2667.2338867188 106.3206024 2750.1955566406 107.0865555 15468 111.0818024 3834.2548828125 114.3090897 3097.4614257813 121.1020889 12021.352539062 124.9041214 3012.21875 133.1022339 3846.1752929688 133.9513702 2406.4582519531 135.1177979 9180.5361328125 143.8749084 2587.46484375 147.1179962 6289.4243164063 149.1336212 35074.30078125 152.1508789 2396.3032226563 153.1285706 3254.427734375 161.1336975 3834.341796875 163.0766296 6304.9033203125 175.1491089 16364.8359375 177.0924377 10030.525390625 177.16539 5068.21484375 191.1077423 4661.2065429688 193.1235352 11054.595703125 195.1394196 4692.83984375 203.1445007 4247.484375 203.180542 181146.578125 221.1548767 7387.7075195313 223.170639 7493.005859375 229.1597595 9671.2548828125 231.1756134 4784.1572265625 233.1552429 7034.1147460938 247.1702881 643365.75 249.1856079 3387.7114257813 257.2275085 95072.75 273.2223511 7717.3979492188 275.2380066 25504.814453125 283.206543 9286.44140625 301.2173462 534013.6875 302.220459 2862.3137207031 317.2120972 7080.6870117188 319.2278137 1703227.875 320.2317505 5726.0141601563 END IONS BEGIN IONS SPECTRUMID=102 NAME=17-F2t-dihomo-IsoP (LMFA03110347) SMILES=C(CCCCC/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)(=O)O FORMULA=C22H38O5 INCHI=InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18-,19+,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=381.2000 COLLISION_ENERGY=18 RTINSECONDS=3.4 CHARGE=-1 SOURCE_INSTRUMENT=Waters Xevo TQ-XS Triple Quadrupole ION_SOURCE=ESI IONMODE=Negative PI=Wheelock/Hagn Num peaks=142 54.56 6206 57.18 5247 59.29 23320 67.23 6145 69.07 9799 71.21 17010 82.6 7915 83.16 9036 85.17 26170 91.01 5476 92.74 33280 93.32 2194 95.04 16630 97.31 17540 98.14 4992 99.04 31420 107.15 12320 109.24 9713 111.24 49730 113.1 62650 115.23 3220 119.44 2721 121.54 7424 123.17 27100 127.1 6171 133.4 5182 134.74 5404 136.98 11900 137.5 959 139.1 6832 140.84 655 142.86 473 145.51 2997 146.98 29660 148.97 6165 151.05 14090 153.01 39270 154.15 3403 155.39 15090 156.9 4424 158.84 7435 159.84 3767 161.08 7487 163.33 14940 164.85 16530 165.36 1632 166.2 4711 167.16 36270 173.19 15120 174.84 3548 175.51 24870 177.16 22980 178.07 321 178.82 17080 180.88 13230 181.53 6123 183.05 5499 185.26 111800 187.13 7542 189.47 6522 191.06 9313 193.13 71010 194.76 12850 195.31 4816 199.04 92260 201.1 183400 203.14 2801 205.39 4217 207.15 16790 208.7 3270 209.24 59310 210.73 23790 211.37 6115 212.61 2378 215.1 34080 217.47 16760 219.1 124500 221.14 323500 222.7 4745 223.21 12600 227.21 18600 229.2 84850 231.4 52130 232.57 4753 235.18 38470 237.14 292100 245.11 737200 246.14 8960 247.12 79740 249.14 7989 250.79 4294 252.66 4596 254.24 1725 254.76 8971 256.6 3138 257.1 59880 259.05 12670 263.13 1123000 265.94 8656 266.89 4077 273.25 1071 275.16 107300 277.52 3414 278.82 17580 279.43 12140 281.07 256900 283.21 405100 284.87 1929 289.14 95540 291.12 229600 293.22 33830 297.53 6640 301.13 660700 302.99 5239 303.93 7829 307.16 37150 309.07 105800 314.69 8032 316.6 11130 317.22 103300 319.15 2067000 320.43 265 321.75 487 323.51 1478 325.37 16360 327.15 1784000 328.26 10900 332.77 9501 334.77 1442 335.35 6116 337.1 3963000 340.47 5450 341.61 4431 342.41 1371 343 31260 343.59 6940 345.12 1316000 350.14 2767 360.58 1572 363.11 2051000 371.58 579 381.14 44440000 END IONS BEGIN IONS SPECTRUMID=470 NAME=(+/-)5,6-EpETrE (LMFA03080002) SMILES=C(/C=C\CC1OC1CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=35,45,55 RTINSECONDS=7.5 CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=50 56.43164062 1433.7913818359 57.03463745 31585.474609375 59.0138855 125215.625 59.96245575 1346.6896972656 62.6444931 1402.9539794922 65.03987122 3529.8845214844 67.05539703 1961.7421875 69.03456116 7860.734375 71.01395416 16594.447265625 71.05036926 1902.3179931641 72.34120178 1515.9975585938 73.02968597 3650.7668457031 81.03473663 12930.732421875 83.05031586 113042.6875 84.33729553 1430.9772949219 85.065979 3481.9738769531 87.04536438 3707.9377441406 94.49922943 1496.4666748047 97.02962494 23538.392578125 97.06616974 11410.423828125 99.04529572 30325.744140625 99.08172607 10866.0234375 107.0868759 1367.8040771484 115.0401764 31570.14453125 115.0446854 2381.3149414063 123.0815048 1864.3690185547 124.176918 1607.4597167969 125.0610352 6876.5600585938 125.0976181 2786.4653320313 127.0404358 3524.0209960938 129.0559998 3950.3500976563 137.1339722 5565.2231445313 137.7499847 1540.8785400391 143.0713501 8557.3427734375 155.0717926 3267.2036132813 163.1493835 29519.119140625 177.1652527 5335.7182617188 189.1654816 1821.2833251953 191.1808929 28627.173828125 203.1809845 5518.0517578125 214.9253693 1330.0720214844 215.8990936 1663.9948730469 217.1596832 2087.9221191406 219.1766968 7593.2407226563 247.206665 4258.482421875 257.2280884 4037.4404296875 275.2384644 2303.7236328125 301.2188416 4886.2807617188 319.227356 8679.2568359375 337.4393616 1561.0399169922 END IONS BEGIN IONS SPECTRUMID=1696 NAME=10,11-DiHDPE (LMFA04000040) SMILES=C(CC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-11-14-17-20(23)21(24)18-15-12-9-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=63 57.03461075 16165.942382812 58.00603485 94656.8359375 59.0138855 147703.625 60.47773743 5463.9594726563 63.93888855 5841.4780273438 71.01395416 19409.9921875 73.0295639 509916.625 81.07116699 7844.275390625 83.05027008 14639.12890625 85.02947235 26603.39453125 87.04524231 8176.5205078125 91.1229248 5554.4272460938 93.03488159 7400.4482421875 95.01415253 5295.4809570313 95.05044556 29634.671875 95.08657074 12373.055664062 99.04520416 25240.86328125 107.0867386 12330.608398438 110.0372772 8666.08203125 111.0452271 39101.40234375 111.0818481 5773.6176757813 113.0606842 8281.83203125 118.0911102 5021.0546875 121.1023712 98811.796875 125.0610199 17518.84375 127.0765533 5678.3461914063 135.0817566 34267.7265625 135.1180573 22288.478515625 137.09729 20718.580078125 137.8497925 4941.5380859375 138.0687256 9655.435546875 139.0763245 7136.5190429688 139.1129608 20618.3046875 147.0816803 6158.4506835938 147.1181488 8051.666015625 149.08992 6008.689453125 149.0973358 113210.7890625 149.1336823 105168.8515625 153.0922241 2071111 155.1077423 12175.979492188 161.1338043 9425.2861328125 165.0919342 26288.85546875 167.098877 10405.454101562 167.1078339 154458.25 175.0766144 6661.5063476563 177.1287994 9203.4599609375 179.1444244 20951.173828125 181.0873108 23606.724609375 183.1027985 131737.6875 189.1285858 43088.71875 190.136673 12696.186523438 191.3218994 5626.677734375 193.0870972 77700.09375 194.0952454 25424.79296875 207.1391296 79168.984375 211.0977631 98845.8359375 281.2278442 41419.7109375 299.2381592 21529.859375 299.563324 6248.1435546875 325.2172241 14425.100585938 343.226593 104265.59375 361.2372131 2833808 362.2415161 10147.00390625 END IONS BEGIN IONS SPECTRUMID=1697 NAME=11-HETE (LMFA03060085) SMILES=C(O)(=O)CCC/C=C\C/C=C\CC(O)/C=C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=44 57.03458023 12751.009765625 58.54480362 2341.65625 59.0138588 62503.9921875 69.03462219 5450.8266601563 71.0140152 2609.8774414063 71.05008698 2350.9868164063 78.32881165 2373.1525878906 83.05003357 3441.9328613281 83.10995483 2415.6716308594 102.8482895 2306.2985839844 107.009758 2435.7355957031 110.2184601 2289.78125 116.4945374 2180.7990722656 116.5171356 2252.8374023438 145.4633789 2284.8149414063 149.0972137 56347.4609375 149.1046143 3965.9482421875 151.1130829 11957.877929688 153.0914612 3121.8950195313 153.1284485 6254.228515625 159.5561829 2861.9541015625 160.2081909 2320.0629882813 165.1286774 2540.0012207031 166.0996552 7109.982421875 167.1077423 1679980.5 167.14328 18400.103515625 168.1114502 2581.1188964844 177.0917511 3676.8293457031 178.0198059 2381.7863769531 193.1596985 3689.0249023438 195.1024933 20457.32421875 203.1809845 5683.0190429688 211.1343079 5161.5043945313 221.1904602 4082.6926269531 251.0028992 2285.2026367188 257.227478 26913.279296875 273.9230957 2561.625 275.201416 6623.62890625 275.2380981 40308.95703125 283.2060852 2720.4421386719 291.2330322 13559.928710938 301.2174683 81237.6953125 319.2278748 1377263.375 320.2313538 3194.0275878906 END IONS BEGIN IONS SPECTRUMID=1698 NAME=11-HETE (LMFA03060085) SMILES=C(O)(=O)CCC/C=C\C/C=C\CC(O)/C=C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=20,30,40 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=52 50.35904694 2173.7150878906 51.90071487 2068.3127441406 56.44232178 2060.2290039063 57.03455734 14097.356445312 59.01386261 90585.28125 59.41360474 2238.9189453125 62.03953171 1877.638671875 68.00856018 1905.7576904297 69.03462219 7531.994140625 71.0139389 2493.1440429688 71.05030823 4557.5141601563 77.16352081 1931.8470458984 80.9260788 1955.2506103516 83.05026245 4732.6171875 87.22542572 2115.0749511719 97.06604004 2126.0678710938 107.8920822 1884.5068359375 115.9822617 1816.4481201172 121.1026993 2914.3286132813 123.1181183 2451.5075683594 136.8948822 3780.4477539063 149.0972443 82130.0390625 149.1046906 4524.1826171875 149.1335297 2371.0947265625 151.1129913 16147.618164062 152.8687897 1907.6518554688 153.1287231 5037.6103515625 155.3099976 2108.2690429688 165.1283112 4585.44921875 166.0998535 8776.06640625 167.1077728 1782257 168.1112671 3243.0065917969 177.0918121 2411.0834960938 191.8314362 2285.4050292969 193.1596527 6184.9819335938 195.1026001 24059.90625 197.1515198 1929.052734375 200.9386292 1946.9174804688 203.1808624 4393.994140625 211.1341248 7201.357421875 221.1910248 4703.9340820313 223.1348877 2671.6633300781 249.1867828 3968.703125 257.227417 29713.974609375 275.2017212 5970.7934570313 275.2381287 42657.0078125 283.2058411 1992.1577148438 291.2328796 11276.375 301.2175293 79904.9453125 310.4028015 1908.0622558594 319.2279358 909390.8125 320.2315979 4907.0288085938 END IONS BEGIN IONS SPECTRUMID=1699 NAME=(+/-)11,12-DiHETrE (LMFA03050008) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C(O)C(O)C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=193 51.06430193 83.0940246582 51.21144404 91.346496582 51.80366876 91.5888977051 51.9210809 84.1286315918 52.48697733 90.099822998 52.48965649 91.2188339233 52.58202358 86.3660888672 53.0247327 93.0545043945 53.1091183 93.2480163574 53.87928562 79.3568649292 54.47388846 84.9999542236 54.75249191 80.9175643921 56.25841183 80.9136886597 57.10397699 74.4169082642 57.64972865 84.5562667847 58.00611611 422.722442627 58.16776781 96.032989502 58.25224601 84.3884429932 58.30592273 88.7180404663 58.86934246 100.1355819702 58.93934041 80.0869293213 59.013861 89.5306091309 59.90867481 85.6223983765 60.53030401 83.2491226196 61.82716152 95.2282714844 61.97359149 78.1996765137 61.9832721 84.1546630859 62.28607671 107.844833374 62.76603963 97.0606002808 62.77879415 86.274520874 63.35602754 85.0733566284 63.42970635 82.6640014648 63.60750434 94.119430542 63.67727095 84.6195220947 63.78619513 88.6496810913 64.57893341 82.43359375 64.81375687 84.772102356 64.9226772 83.8639450073 65.55317149 87.2629089355 65.57355838 89.7412872314 66.57612866 83.2334747314 66.94713032 76.3116455078 66.96194189 98.4556808472 66.98105978 102.6441879272 67.24665787 91.1559066772 67.80063125 80.8821792603 68.92918442 82.6329650879 69.96125197 85.57081604 70.24478978 93.5942687988 70.35798822 84.8344039917 70.3747468 96.2301025391 70.53561563 83.6877593994 71.30414565 92.9040603638 72.87582042 98.6371383667 73.02960597 358.9340209961 74.97884729 81.3859024048 75.58353777 93.7018814087 75.95689697 89.4923477173 76.0100095 102.001121521 76.36544755 85.3161849976 78.3788049 91.2836608887 78.58874665 89.5360031128 79.57760266 82.1108856201 79.61075972 93.7807693481 81.13754437 86.3080673218 81.18685144 79.6700897217 81.82997319 81.5162124634 81.98114692 91.8310852051 83.00889638 78.7711257935 83.58441929 79.7230529785 84.65553562 87.2719955444 85.437961 99.6960144043 85.7074406 87.3371963501 86.56850276 72.3372344971 86.71939384 82.9689407349 90.5322221 84.4626464844 91.05840056 77.6673812866 91.10330769 77.208732605 91.6745563 88.4995651245 92.69825351 93.9312896729 94.8629201 103.1654052734 95.09928369 91.3245391846 95.18771721 72.895149231 97.81132519 89.9302444458 98.07618909 92.6768798828 99.23375137 86.4953765869 99.58586381 111.7832489014 101.4204643 97.1738510132 101.5631593 89.9878692627 101.5699179 81.5758132935 101.7201139 83.4053115845 101.7613507 104.4494400024 101.818691 84.7670288086 102.5735833 90.1705551147 103.3875354 84.4936447144 103.4784273 97.5717010498 103.705851 75.6704101563 104.0351834 98.5315551758 104.2021188 82.4551315308 104.8449178 84.3249740601 104.8893924 83.5972900391 106.0734998 98.9251174927 107.8788919 90.2329177856 108.5719693 97.3824234009 109.3085665 83.0046768188 109.4503415 101.1497116089 109.671958 91.778137207 110.4272561 83.4320755005 113.4249833 90.6507644653 114.8192949 85.1549301147 115.7689049 84.4950942993 116.7061597 81.7390670776 117.2210219 95.4918212891 124.8064637 86.5045852661 126.4581243 83.2477111816 126.7932862 91.8839492798 131.7355383 89.9485549927 136.1785621 86.4176483154 138.0453243 83.1727905273 138.1712745 88.4961700439 142.3278085 108.6986160278 145.4351044 82.5337371826 147.5833522 87.4629440308 149.0970464 92.7309188843 149.6491389 97.0561904907 149.7054435 86.8258743286 151.3296006 82.9850006104 154.5814195 90.8721389771 154.6499358 90.3519973755 155.8889915 89.0875473022 161.1182641 87.9536056519 161.4966342 84.0407562256 163.1127445 92.9357528687 164.9629732 148.5995788574 166.7629221 116.7395706177 167.1077747 13406.120117188 169.1236285 1907.1130371094 169.3926685 83.3885726929 172.0602993 95.9331893921 172.8884719 103.7357254028 177.6894362 80.0156021118 179.343083 79.764831543 182.7592615 86.0314788818 183.6865324 74.3810958862 187.2356128 80.3625946045 191.6396178 78.2885665894 192.8248812 90.6491394043 195.9340634 107.1105041504 196.0933618 82.016746521 197.1184887 832.7464599609 198.2948776 89.2731399536 198.5352734 107.2421875 200.8806758 402.4862365723 204.9654817 88.9644699097 218.0453972 85.8441696167 219.8833409 88.6689453125 222.754539 102.0308914185 223.0172189 93.8688201904 224.6872167 88.8962936401 226.7778434 89.263923645 236.5833794 95.0899353027 239.6286943 77.5645141602 240.3047692 91.7120361328 242.5679984 86.7647781372 243.1133218 86.2844848633 252.5161202 96.3115615845 252.7251359 96.720085144 252.7427557 89.5411300659 253.2216163 94.4423828125 256.3430374 98.4134979248 257.0593051 88.2795257568 259.0347883 83.0966873169 264.8198068 205.0530853271 268.8688095 104.4629745483 270.9859436 84.9839324951 277.2483926 91.4417114258 277.8889205 84.1577148438 296.3158408 97.0623092651 298.4051644 84.8255844116 301.2173342 122.0923461914 307.8388769 87.9691162109 308.4328165 86.2358093262 316.2729029 82.7121963501 318.3526378 97.6445846558 319.22779 721.5580444336 321.5027811 84.6937408447 321.6894024 88.0662841797 330.9700206 84.837890625 336.7213644 100.9478988647 336.7628177 83.9527587891 337.2385144 26163.443359375 343.1359051 95.1319046021 353.5383154 92.4632644653 END IONS BEGIN IONS SPECTRUMID=1700 NAME=(+/-)11,12-DiHETrE (LMFA03050008) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C(O)C(O)C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=57 51.60112024 373.7710266113 57.6931059 329.6894836426 58.00613512 1382.5577392578 58.26575675 337.210357666 58.36221281 402.1806030273 59.01400265 515.9760131836 60.93819997 342.2852783203 61.90040681 351.7525939941 62.24106017 409.9028625488 63.41562733 314.2616271973 63.68751704 310.7717895508 63.78251783 372.6550598145 64.28983973 341.379119873 67.77037736 336.394744873 71.15935444 329.659576416 71.94336573 359.7461853027 73.02962832 1013.2834472656 73.36414176 346.9134521484 74.58982633 363.6057434082 75.05857604 425.8867797852 77.9222302 386.591217041 78.68586997 372.901550293 79.77167538 321.1798706055 80.029916 408.6401062012 84.71166357 319.1277160645 87.03965092 386.5432128906 90.35621189 378.4183654785 92.11807445 382.9421691895 92.47189397 369.3637084961 93.32509188 388.4891967773 96.66400717 442.0156860352 100.7350178 354.7688903809 105.3104392 357.6114196777 108.2576339 319.5762939453 117.1940943 349.6744689941 125.3203404 429.1821594238 130.9048966 369.7792663574 137.4574466 359.3803100586 149.0977874 390.2372131348 153.6762658 328.787689209 160.4948553 297.785369873 166.6015026 360.3835144043 167.1078974 14515.713867188 169.1239145 2609.7158203125 191.9438109 367.4804382324 197.1181426 1065.8342285156 200.8809737 1791.8190917969 264.8199756 401.9611206055 275.2282405 359.6171264648 283.9001401 342.1244506836 319.2283392 1677.3500976563 336.7961084 359.2969360352 337.2383382 8364.20703125 337.794364 739.3533325195 339.1858229 352.1441955566 347.164503 354.0458068848 362.4906684 361.939239502 END IONS BEGIN IONS SPECTRUMID=1701 NAME=11S,12R-EpETrE (LMFA03080014) SMILES=C(/C=C\C/C=C\CCCC(=O)O)[C@@H]1O[C@@H]1C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-/t18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=59 53.27797699 1350.9715576172 54.39468765 1426.4078369141 55.83835602 1551.3641357422 57.03456879 4228.7724609375 58.00605011 2452.7944335938 59.01385498 36267.98828125 69.03460693 4574.7216796875 71.01377869 2183.3088378906 71.46533203 1555.2518310547 73.74938965 1454.7454833984 74.01702881 1658.7836914063 81.12961578 1525.6265869141 82.94077301 1472.5865478516 83.050354 2585.4946289063 94.93893433 1480.2409667969 98.32526398 1503.1130371094 107.0865097 10300.686523438 109.5708923 1501.7692871094 109.7014694 1580.8898925781 116.4894791 1657.65625 121.1017532 1821.6108398438 135.1180115 11838.25390625 136.894577 3474.7458496094 139.112915 5655.5205078125 139.9084625 4232.2426757813 141.9324799 1520.9838867188 149.0972595 26481.80078125 151.1128387 1900.1538085938 151.1494141 1747.8552246094 153.1285095 5456.3979492188 154.279892 1900.2093505859 161.0977173 2362.5534667969 163.1128235 18472.544921875 164.8434143 1505.7012939453 165.0922089 1893.8682861328 167.1077576 231308.046875 169.1234131 5605.19921875 175.1508636 1603.3494873047 177.0922089 1518.1140136719 179.1078186 78406.921875 180.1155701 4634.5161132813 181.2306213 1679.6137695313 183.8980103 3581.2775878906 195.1029663 4895.8588867188 203.180603 10713.278320312 207.1028595 9637.8798828125 208.1105042 37524.80859375 211.1341095 1792.9964599609 229.1958771 4256.990234375 235.8526764 1539.4106445313 240.1002045 4160.1259765625 257.2275696 43507.62890625 271.206543 2136.4538574219 275.2376709 11037.84375 291.2324219 3594.5385742188 301.1950989 2761.8149414063 301.2173462 52702.8203125 319.2279663 263074.53125 320.2305908 2664.2426757813 END IONS BEGIN IONS SPECTRUMID=1702 NAME=12-HETE (LMFA03060088) SMILES=C(/CCCC(=O)O)=C/C/C=C\C=C\C(O)C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=61 52.57341003 1963.888671875 57.0345726 3573.1457519531 59.01390076 47147.15625 59.7224884 1942.2495117188 59.90437317 1842.8438720703 67.05526733 3305.9995117188 69.03468323 13132.671875 71.01381683 1652.8348388672 79.57193756 1812.8065185547 81.07102203 4806.6723632813 83.05021667 5466.2294921875 89.79415131 1835.0845947266 97.12324524 1865.8245849609 102.2155609 1758.8809814453 105.5556107 2010.0772705078 107.0867004 24252.341796875 108.1881485 1576.3098144531 109.0660477 2229.6235351563 113.0974426 2614.3820800781 117.0708389 2810.7724609375 119.0864487 2637.0185546875 127.1126175 1934.2443847656 133.1020966 3986.5568847656 135.1180267 53672.984375 136.8948517 3436.1372070313 139.1130066 25713.5078125 139.9081879 2084.9016113281 144.7487183 2009.1624755859 145.1021881 4156.412109375 153.0923462 2602.7277832031 153.128479 12997.528320312 161.0971832 4978.189453125 163.0770721 3654.6977539063 163.1129761 55521.7109375 163.1493683 3166.4816894531 165.0919952 3560.2077636719 177.092392 2652.1435546875 177.1647949 2813.3840332031 179.1078491 391872.4375 180.1156158 9066.513671875 181.1236115 3506.36328125 183.8975372 1941.1519775391 189.1647949 1865.4968261719 190.1002655 2163.6499023438 191.1802673 2049.8735351563 203.1807556 35294.75 207.1027069 14141.8359375 208.110611 103468.2265625 210.6642761 2034.1375732422 229.1963196 10214.39453125 240.1009064 7995.3286132813 255.2114716 2036.5526123047 257.2276917 167777.265625 266.7136841 2009.1108398438 271.2070618 4284.7915039063 275.2386169 14325.733398438 283.206543 3671.06640625 291.2329712 2523.4250488281 301.2175598 249805.5625 319.2280273 1210278.5 320.2320251 3651.5168457031 END IONS BEGIN IONS SPECTRUMID=1704 NAME=13,14-DiHDPE (LMFA04000041) SMILES=C(CC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=73 57.03462982 17062.05859375 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SMILES=C(/C=C\C/C=C\CCCC(=O)O)/C=C\CC(O)C(O)CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=66 57.03456116 4953.4985351563 58.00604248 39363.5234375 59.01386642 200677 70.33952332 4550.05859375 71.01381683 15271.297851562 73.02954865 16137.091796875 76.46341705 5351.2983398438 82.80974579 5310.2299804688 83.0504303 22800.236328125 83.0530014 5085.958984375 87.04512787 5214.1489257813 95.08685303 5053.9135742188 97.06595612 19564.33984375 99.08158112 228722.75 99.92576599 20419.931640625 100.9260178 18143.126953125 101.097374 14426.84375 104.5206528 4869.3149414063 109.102562 5853.2314453125 111.0816269 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275.2383423 18960.408203125 275.6192627 5052.7104492188 279.9884949 5295.4130859375 291.2320862 10662.2109375 301.2174072 138847.6875 319.2280579 256508.578125 335.2228699 10736.671875 337.2387085 1540307 338.2407837 9844.39453125 END IONS BEGIN IONS SPECTRUMID=1707 NAME=14(15)-EpETE (LMFA03000003) SMILES=C(CCC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,12-3-,13-10- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=34 57.47666931 1363.8564453125 59.01389313 12709.0546875 68.57460022 1268.9858398438 69.03458405 1983.4935302734 71.01374817 1682.8327636719 97.06607056 2628.3703613281 107.0864258 2310.9196777344 111.0816574 4660.515625 112.9857254 10515.662109375 121.0662155 8860.1142578125 121.1023712 4384.8217773438 125.0973663 2426.0100097656 135.1181641 1703.9663085938 147.1181335 3958.5380859375 149.1339111 1620.6334228516 175.1493988 8522.353515625 179.10849 1483.8962402344 189.1282654 1747.61328125 189.7235718 1412.2672119141 201.1648865 3209.9953613281 203.1442108 4086.3889160156 205.1234283 1493.9996337891 207.1391907 58492.59375 219.1390991 25430.498046875 220.1466675 3160.0815429688 221.1547241 4935.755859375 235.1341248 5423.4155273438 247.1341095 4825.3916015625 248.1419067 27340.25 255.2121735 18655.6640625 273.2224731 7978.3139648438 289.2171631 2067.8896484375 299.2018738 21298.453125 317.2124939 117825.796875 END IONS BEGIN IONS SPECTRUMID=1708 NAME=14(15)-EpETE (LMFA03000003) SMILES=C(CCC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C20H30O3 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65.247253 43.9394340515 65.85382283 39.9157981873 66.03995935 38.7638549805 66.16520537 42.1903877258 67.20909091 46.87292099 67.54158957 40.7864456177 68.10412172 42.2699546814 68.47851602 41.0437088013 68.51296159 45.2931861877 68.52800643 46.8841323853 68.95014154 47.0933151245 69.02298359 52.3915100098 69.03467778 756.0157470703 69.08631381 41.9906311035 69.18252731 44.2555656433 69.21847923 42.5016593933 69.57806528 42.3077697754 69.59071023 39.1035270691 69.96334575 59.8816261292 70.0061009 47.4575805664 70.51593399 42.3506126404 70.6726358 45.2254981995 71.01394318 329.9527587891 71.08918123 39.982749939 71.0931597 41.9485282898 71.29837939 42.6652107239 71.37180739 38.3768539429 71.57926201 43.4613075256 71.86516355 39.3193435669 72.16103696 50.1419296265 72.59960126 47.9566955566 72.6980002 47.88098526 72.74172644 40.47605896 73.03711445 37.9652709961 73.07647614 42.3415222168 73.49415783 37.6065063477 73.66838069 45.7698898315 73.72050935 50.630443573 73.90349434 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44.6706809998 252.411947 46.047203064 255.2121044 5380.2265625 255.5608771 39.3004455566 257.7223467 58.8670921326 258.6023587 42.179901123 269.6981946 45.5658073425 269.842861 43.0342826843 270.6507251 42.7112197876 273.0749312 48.9722366333 273.2229749 1271.3983154297 273.2694373 43.6618728638 281.4857862 41.5664520264 283.1166712 63.0614585876 287.5111741 48.8131637573 289.2189092 105.1146621704 298.5320371 48.3286972046 299.180488 46.5895957947 299.2019748 3772.1098632813 299.2220739 100.1111679077 301.4243148 51.8262405396 306.1399172 44.9533805847 306.2534685 48.8404693604 307.1164265 43.3633804321 307.4143856 44.9830169678 308.567276 55.6287727356 313.2630308 48.3304710388 314.4839789 46.6869773865 315.7025244 45.0585250854 317.2125363 11509.865234375 317.3871221 49.0921478271 319.6601527 51.422252655 321.9882952 50.4443855286 322.0602762 51.6861305237 325.2408198 48.3236198425 325.5299188 46.8340759277 327.4668565 43.7949180603 327.7270077 40.83203125 328.3901043 45.8411560059 328.7595571 44.5149650574 330.0027339 100.1642684937 331.1253456 52.6379089355 331.8656966 52.5753364563 334.0346559 44.8666725159 339.0399215 45.1966094971 340.1482682 41.9905395508 END IONS BEGIN IONS SPECTRUMID=1709 NAME=14(15)-EpETE (LMFA03000003) SMILES=C(CCC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,12-3-,13-10- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=35,45,55 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=117 56.0235405 4916.1494140625 57.0345459 24089.73828125 59.01386261 242751.828125 65.03973389 6372.5849609375 67.05534363 29238.4453125 69.03460693 68867.15625 71.0138855 117884.765625 71.05020905 25564.87109375 81.0345459 13590.711914062 81.07112122 5840.2919921875 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6615.5063476563 221.1186676 39885.8828125 227.1810303 9449.40234375 229.1965027 78048.0078125 231.1750488 5007.5576171875 232.1838989 6619.5517578125 235.1340332 96971.8671875 235.2067108 11663.526367188 237.1860657 16942.31640625 237.2240143 6029.4545898438 240.4519806 5074.0219726563 245.19133 23037.873046875 247.2068329 384249.21875 253.1450653 10342.241210938 255.211853 124048.7109375 255.2278595 9664.3466796875 261.186615 7989.4321289063 263.2016907 167710.25 265.2163696 22809.466796875 273.1863098 51695.890625 273.2225037 124102.6875 273.2368164 2915.5573730469 279.1970215 6773.6655273438 281.1935425 9702.787109375 281.2124939 58059.08203125 289.2167053 22956.419921875 291.1968079 408430.3125 299.2020264 97062.3125 309.2073669 455546.9375 317.2122192 101448.4921875 335.199646 9319.712890625 335.223114 84892.9765625 353.2323914 1128006.875 END IONS BEGIN IONS SPECTRUMID=1710 NAME=(+/-)-15-HEPE (LMFA03070032) SMILES=C(CCC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=44 56.82529068 1488.6268310547 56.96855545 1619.7677001953 59.0138588 19743.544921875 59.10783005 1388.5080566406 85.87871552 1462.5091552734 86.94920349 1452.1014404297 93.0711441 2756.8676757813 95.05029297 1919.8427734375 97.06594849 5743.8989257813 107.0866776 8876.7314453125 111.0817337 5524.6767578125 111.4383469 1522.5838623047 112.9858322 5470.7836914063 119.0869675 2078.708984375 121.0661697 7812.9130859375 121.1023865 17088.4296875 125.7687988 1680.7099609375 133.1019745 3700.814453125 135.1178131 3177.6538085938 137.0965729 1724.4722900391 147.1178589 10667.278320312 149.1333923 4826.98046875 159.1179047 2226.052734375 161.1334686 1677.2233886719 163.0764618 2017.6828613281 163.1492157 3029.5192871094 173.1336823 1559.2557373047 175.1493988 31669.138671875 193.1235046 2691.2536621094 201.1646271 14031.025390625 203.1439514 9477.3330078125 205.1239166 1765.5654296875 219.1390686 94492.578125 220.1464386 2328.5815429688 221.1543732 8226.7099609375 247.134079 14104.76171875 248.1417389 24254.20703125 255.2118988 70038.9375 273.222168 6211.4370117188 281.1900024 1936.5207519531 287.7990112 1712.4112548828 299.2017822 70093.109375 317.2123108 236738.28125 318.2159119 1796.7680664063 END IONS BEGIN IONS SPECTRUMID=1715 NAME=16-HETE (LMFA03060105) SMILES=C(CC(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C(O)CCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=64 51.7695961 4532.4643554688 52.19363022 3894.0600585938 59.01387024 149786.3125 67.05539703 17403.482421875 69.03460693 8020.4848632813 70.01836395 4766.9555664063 71.01404572 8270.1484375 81.07119751 5779.8510742188 83.05028534 13195.888671875 85.06590271 31095.541015625 89.03494263 4362.8115234375 93.0712204 8179.3828125 99.08158112 83779.078125 105.0713348 5875.6918945313 107.0868225 21033.765625 111.0818253 7387.8271484375 117.0708618 7913.5502929688 119.0866394 5416.2158203125 121.1025085 21005.2421875 125.0973053 8925.537109375 127.1131287 5747.1020507813 133.1022644 9951.1748046875 135.1180115 93424.515625 135.1244812 4919.5551757813 147.1180267 9081.349609375 148.006012 4792.9594726563 149.1337433 11235.57421875 151.1491394 6299.1499023438 155.108017 5500.0317382813 161.1333923 20623.544921875 163.0766754 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SMILES=C(CC(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C(O)CCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=89 53.3732338 2740.8618164063 57.03461456 14986.852539062 58.42470551 2671.7795410156 58.62897873 2558.0947265625 59.01387024 279380.5625 65.03985596 3121.5812988281 67.05535126 13654.026367188 68.75597382 2709.9821777344 69.03466797 12009.377929688 71.01389313 19854.822265625 71.05008698 2923.7983398438 81.0710144 6367.2705078125 83.05029297 27594.64453125 85.06595612 38830.16015625 91.05522156 5424.6015625 93.07100677 13096.604492188 95.0499649 2918.6999511719 97.06596375 5139.5952148438 99.081604 114074.984375 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3222.4389648438 181.1235046 10784.444335938 187.1498566 5763.9204101563 189.1287079 5334.2490234375 189.1649475 235010.359375 189.6475372 2708.4309082031 191.1079865 4711.9155273438 191.1806488 3155.681640625 193.1244965 3049.796875 197.133667 7838.2924804688 203.1806488 85431.4140625 207.1393433 15962.23828125 215.144165 17866.671875 215.1802063 5966.810546875 217.1238556 5545.2080078125 217.1595306 7614.8413085938 219.1391754 12446.586914062 223.1711121 14082.268554688 229.1963501 16351.461914062 231.1391602 7183.2353515625 233.1547699 621532.0625 235.1702728 19165.421875 245.190918 3033.8364257813 255.2125397 5569.6533203125 257.2276306 384649.625 271.2071228 6294.7138671875 273.2223816 8388.0537109375 275.2379761 35573.484375 283.2068176 16739.1171875 301.2174377 905421.8125 302.2196655 3334.1396484375 317.212738 7747.2338867188 319.2280579 765457.25 320.2324829 3167.4497070313 END IONS BEGIN IONS SPECTRUMID=1718 NAME=17-HETE (LMFA03060091) SMILES=C(/C/C=C\C/C=C\CC(O)CCC)=C/C/C=C\CCCC(=O)O FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=76 51.41301727 1607.7025146484 57.0345726 8383.947265625 59.01388168 127353.7578125 67.05542755 7635.5087890625 69.03463745 5548.3666992188 70.01534271 1614.0482177734 71.01394653 12924.30078125 71.05028534 29162.6484375 71.07913971 1630.9724121094 81.07094574 2829.09375 83.05033112 12240.3984375 85.06593323 46108.09765625 91.05552673 2583.8469238281 93.07106781 3584.1870117188 95.08651733 2322.5263671875 97.06594086 3189.5065917969 99.08164978 4780.021484375 107.0866623 14141.98828125 111.0815887 3588.0698242188 119.0865936 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4446.6015625 229.1597137 11441.494140625 229.1964264 2877.3854980469 231.1396027 2538.5478515625 231.1754913 5446.1240234375 233.1547699 8001.1840820313 245.1542511 3877.2104492188 245.1907806 2489.4638671875 246.0633392 1682.4569091797 247.1704559 564770.6875 249.1862488 7672.9428710938 255.211731 2330.7922363281 257.2276917 96603.40625 273.2223816 7691.0737304688 275.2382812 25697.455078125 283.2061462 9386.83984375 301.2174988 430819 302.2198486 3237.0681152344 317.2123413 6795.9282226563 319.2280273 671531.25 320.2313843 2495.0402832031 END IONS BEGIN IONS SPECTRUMID=1719 NAME=17-HETE (LMFA03060091) SMILES=C(/C/C=C\C/C=C\CC(O)CCC)=C/C/C=C\CCCC(=O)O FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=35,45,55 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=74 53.29941177 1432.8873291016 57.03463745 11767.081054688 59.01386261 181293.625 60.71762848 1520.9822998047 67.05535889 7986.2729492188 69.03466797 3958.5844726563 69.1890564 1597.3510742188 71.01390839 14637.8828125 71.05029297 28274.4140625 71.41313171 1677.2769775391 75.7077713 1523.052734375 81.03453064 2230.6560058594 81.07093048 2204.7424316406 83.05025482 15134.088867188 85.06590271 39036.71484375 93.07087708 3572.4440917969 95.08654785 1645.9604492188 97.06587982 4076.4516601563 99.08165741 4271.0068359375 105.0708923 2313.416015625 107.0866928 13944.892578125 108.8445663 1489.6783447266 109.0657654 3892.8161621094 111.0816269 6755.1293945313 113.0970535 1719.4714355469 119.0865784 2379.7536621094 121.0663681 1608.9113769531 121.1023483 14716.235351562 123.0814209 2686.5942382813 127.0764999 2105.7263183594 133.1022949 4220.1752929688 135.1179352 13226.387695312 147.0814667 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334.232784 20.2323532104 335.2231449 2358.2219238281 335.9714736 17.6537837982 338.395664 21.7867603302 338.9842373 16.4337787628 339.9041661 16.692358017 340.2470629 17.7108917236 340.5182573 19.9091110229 341.0573354 20.1636562347 343.1924773 17.2303390503 345.5451653 18.2425537109 348.6028924 19.7296295166 349.3437821 19.5930938721 349.9425338 18.5649757385 350.8055286 15.8032112122 351.0663927 17.3015575409 352.178844 34.2459373474 352.786295 17.897649765 354.6784942 19.5279655457 355.0281928 18.0358371735 355.1996637 18.9615688324 356.7162865 17.7272911072 356.7846157 19.3422870636 357.5718442 17.792175293 358.8306897 17.9571285248 358.8601754 24.3187847137 359.1961336 17.9869270325 362.2313 17.0793514252 END IONS BEGIN IONS SPECTRUMID=1725 NAME=17,18-DiHETE (LMFA03060078) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=30,40,50 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=357 50.01968815 55.193031311 50.12633269 48.8945274353 50.19630724 44.8990402222 50.3606558 55.3079223633 50.53528574 50.2410545349 51.057795 46.747379303 51.31920001 58.2463378906 51.88794801 46.1347045898 52.08757858 48.6616668701 52.24765546 50.0393409729 52.2567129 49.5892105103 52.26530325 49.6660690308 52.44049212 47.3294639587 52.68022212 52.8375167847 52.96544877 59.204082489 53.6861302 47.6591491699 53.70269468 49.6457595825 53.72673675 54.3098869324 54.26530545 46.3266944885 54.46520749 47.624961853 54.56492425 50.7164764404 54.68628918 62.5572280884 54.75885619 47.9558944702 54.8228233 52.5550804138 55.42004057 50.4399147034 55.53744072 51.6453819275 55.54786599 45.5872268677 55.6663032 48.0028495789 55.87830218 49.0019683838 56.38884289 47.2391853333 56.64751194 47.4226722717 56.6707913 53.2795410156 57.03465904 1351.4603271484 57.04083274 46.5038719177 57.27700328 52.509967804 57.40036738 48.8927383423 57.47679066 47.2947120667 57.69312551 51.6156311035 57.85928049 42.6172637939 58.26588402 44.8832931519 58.35281178 55.9107627869 58.57099722 62.7861976624 58.63390307 53.6857566833 59.01395942 1866.8684082031 59.21932916 48.1908454895 59.29502606 53.5724601746 59.59778383 52.1408309937 59.73598166 47.0283660889 59.81469107 44.0371208191 59.88908896 48.8916625977 60.46639803 47.6418495178 60.70532015 46.438873291 60.93907382 63.1234474182 61.07697074 45.8622016907 61.13179071 48.9822731018 61.25738844 51.9152412415 61.8625102 45.257019043 62.03584009 49.5470619202 62.30048793 51.3533363342 62.30969838 46.7973175049 62.82547778 43.5949478149 62.85844369 49.9606323242 62.97487387 48.7249145508 63.57951355 48.3737754822 63.79919434 40.7676734924 64.15436768 48.9288444519 64.15724927 47.9743537903 64.78753679 53.7352867126 65.06993065 49.9652099609 65.44852608 53.7855300903 65.57316632 47.0086212158 65.76363175 47.2078018188 65.99125393 52.949005127 66.48995292 54.054485321 66.97022695 44.4012832642 67.21402058 43.8502349854 67.62203159 43.9305305481 67.69956473 47.336391449 67.91838814 51.9906997681 68.24378979 45.3598175049 68.37163441 48.9262466431 68.82139612 48.6810531616 69.03506708 57.2285499573 69.14859596 46.2454833984 69.38126049 48.7062911987 69.88937129 46.6921043396 70.09848471 45.8824768066 70.170201 52.0212974548 70.22659978 45.6774482727 70.90080026 44.7041854858 70.99934526 48.4009399414 71.00528099 51.6795730591 71.05046396 143.2749481201 71.27933122 43.6778450012 71.53325847 48.1264953613 71.86124732 49.2623786926 71.89338292 49.992515564 72.096299 56.8486061096 72.10910553 56.2632484436 72.59636296 48.0260734558 72.97329066 46.5408821106 73.15360966 50.7853164673 73.49755838 50.4165992737 73.78021599 50.0741386414 73.85908613 45.7085189819 73.97766381 52.314163208 74.8854245 53.0254669189 75.20936102 47.5950279236 75.43654479 52.1280517578 75.69578332 51.3450050354 76.56500091 52.4624786377 77.1493947 49.1552314758 77.26959816 47.0873527527 77.72577074 46.0884246826 78.37862456 48.4553833008 78.71583921 49.9069747925 78.73411555 56.7343597412 80.1926594 43.1893768311 80.54481511 47.5615959167 81.10878125 57.9206161499 82.44755256 47.75258255 82.52367211 52.4060249329 83.00356305 49.5677375793 83.78210944 49.0994796753 84.29730032 49.0379867554 84.59351539 46.7405281067 84.61440087 49.3546981812 85.02972533 141.417755127 85.76183227 46.415435791 86.08058715 49.8305091858 86.25497717 51.1049461365 86.36914393 46.5344696045 86.40469265 48.0437507629 86.5186622 50.9395561218 86.57144424 54.6893577576 86.74811361 56.5727272034 86.83399917 52.8639831543 87.01939394 52.1316642761 87.04521649 5792.8129882813 87.68112959 55.3246536255 87.81461626 51.8926200867 88.20655756 51.8242835999 88.22581071 47.6020317078 88.55241173 48.2335548401 88.75727147 47.6002998352 88.91924199 42.2957878113 89.56038878 43.2947769165 89.78263398 46.0496864319 89.92894066 58.9721984863 90.14015219 47.2786026001 92.70933319 53.7742729187 93.06870066 49.158416748 93.22717219 57.3867874146 94.9036138 46.2278594971 95.50127066 45.1546592712 96.21917807 49.1145782471 97.03381038 51.2159080505 97.13523719 57.5468482971 98.78828192 49.0242462158 99.1607624 50.9906692505 99.25090974 48.4163169861 99.31726111 50.6338806152 99.56149427 43.5712890625 99.57078605 56.4713630676 99.57984314 47.7434234619 99.60562308 46.5653915405 99.91007835 51.0853424072 100.4246737 45.176448822 101.0326704 53.3065223694 101.0604844 55.3567276001 101.3392518 49.9281044006 101.3478945 51.8714065552 101.3528668 61.4521903992 101.3564864 50.3280906677 101.3664711 45.499835968 101.9049789 48.7693901062 102.0660595 58.0336151123 102.3280749 49.1905403137 102.4077637 48.5392799377 103.5511505 54.4386138916 103.5751495 52.7026748657 103.5973645 51.7828559875 103.8258167 52.1590805054 103.8523104 50.6820297241 104.4420786 45.6697807312 104.872719 47.5284194946 105.8596957 61.4506988525 106.9252142 49.7647705078 106.9333356 44.0884170532 107.8936363 49.7603607178 108.6427446 49.9400558472 109.57289 52.6227836609 111.3024212 51.0765724182 112.0782816 45.6991462708 113.5323007 55.7142486572 114.1792078 47.8001289368 114.5804403 47.4014778137 114.7028006 54.6529350281 115.3150013 66.6522598267 115.7942491 51.4146842957 116.3061846 51.0009346008 118.288729 45.9460487366 118.3391365 51.984046936 118.469792 47.8969230652 119.2283652 52.5883560181 119.6721 57.0294647217 120.2124156 52.6457061768 121.0756895 46.939037323 121.2921567 55.0380172729 122.5746531 51.4500923157 123.146448 50.2811279297 123.2526897 51.2304000854 123.3474345 49.5670776367 124.226718 56.3516159058 124.5339075 52.554271698 125.1604825 45.9477005005 126.0900739 49.3027114868 127.9054855 44.648235321 129.182158 54.7127151489 129.2461606 57.0664634705 129.9004037 51.8063240051 131.2621083 50.6910133362 131.8934645 46.5207481384 132.7101746 50.7736587524 132.7864518 43.020401001 134.098406 51.328125 134.1543463 50.1225204468 135.0976625 49.4938812256 135.2262772 48.8357048035 135.4187216 51.2419052124 135.9336948 54.2351875305 137.5135488 48.9346656799 137.7897242 52.4076385498 138.3586238 53.5954360962 138.5021588 51.4014968872 138.7965094 54.9648551941 139.4912673 50.4828109741 139.5308096 48.1663208008 140.7342256 60.4453887939 141.3669469 45.501373291 141.8396007 56.4100074768 141.9054163 47.3350028992 145.3873566 56.1443939209 146.3779648 46.9392318726 149.0556227 54.0450248718 149.1400682 49.3258781433 152.2081485 55.8312149048 152.6976376 54.9263572693 154.2437288 63.7681045532 155.3248777 57.5676879883 156.4526912 49.515537262 156.6947709 47.2459564209 156.9765998 48.3556594849 157.4130373 51.8434257507 158.165063 48.3651008606 159.0367968 50.1569213867 159.5568712 55.671661377 161.134046 51.8873176575 164.3643073 44.6552734375 164.5556075 45.150604248 167.6685464 54.4604606628 167.7838205 51.379108429 168.1203552 50.6046981812 169.4693524 50.2605628967 169.5209014 55.4509544373 170.2371172 46.4876899719 171.041764 62.4562149048 171.7574329 53.5348701477 172.3759106 50.083442688 173.7880775 49.0121154785 175.2203852 54.9179992676 176.0363608 52.3065719604 177.590099 44.4691696167 178.5016708 46.1129684448 180.7719561 47.820098877 182.6246791 50.5022583008 183.0873692 47.6017608643 185.8608001 50.788936615 186.9224361 48.2759170532 188.4708124 50.0563659668 188.8283219 52.6330032349 189.9501068 49.7696723938 190.3675409 51.2801551819 191.0002096 51.9108657837 192.9749605 50.0838890076 195.4372708 55.8096809387 195.8034709 51.7213134766 198.0133925 46.8979911804 198.9469606 47.4515419006 199.2580333 57.7844314575 199.7253546 48.2458305359 200.439034 56.9980354309 201.1751555 50.6334342957 203.1808553 1195.3414306641 204.4140685 51.2549934387 204.5694375 50.8458518982 204.6133719 49.8448104858 204.6735419 49.6843147278 207.9207794 56.352973938 208.6253123 54.7675628662 208.7400967 51.9380874634 209.0814942 61.2090187073 209.3044286 50.0355453491 209.9278725 62.6465835571 211.4757022 50.3574295044 213.8163682 54.2202987671 216.0492695 52.7307853699 216.7077903 57.8676109314 221.1729716 50.6209869385 221.6255356 55.0866928101 222.1951128 50.5914459229 223.142034 53.4718284607 224.889791 46.9717140198 233.9061255 47.6118354797 237.6849732 56.0363197327 240.3903496 46.1127662659 240.8769096 62.6672706604 242.4123243 51.8061447144 243.0362135 45.9411354065 244.0130522 52.4468002319 247.1704857 7002.0942382813 248.058872 50.8515892029 254.7782182 55.1943016052 254.8418028 52.0998191833 255.2124193 116.1331787109 259.1691167 61.0650215149 262.6509118 51.537651062 263.1159618 54.3981323242 263.3217306 43.9469413757 266.4464557 57.7544364929 269.1527034 51.6477851868 271.8978839 47.7297363281 272.5235492 46.5221443176 272.8875386 55.4488983154 273.1912689 53.7016639709 277.1813201 50.969379425 286.2712983 57.4548797607 292.9826033 50.0974273682 293.8359904 47.6932983398 296.4902473 48.5713157654 296.9813459 48.0057525635 297.1508932 47.334274292 300.308983 54.5429000854 307.0779769 48.3423156738 309.3941148 54.4997634888 310.5742876 55.7705307007 313.0476519 51.6104736328 314.0463566 45.8193435669 314.5383164 50.1822967529 317.2133964 390.7211303711 322.3932713 55.0228919983 335.2234906 3066.1379394531 339.3818938 45.0725898743 344.758169 59.9772148132 352.6083596 53.9704742432 356.3298717 51.5547218323 360.8708471 52.1685066223 END IONS BEGIN IONS SPECTRUMID=1726 NAME=17(18)-EpETE (LMFA03000004) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=331 50.03759265 47.8714637756 50.14440718 62.9204864502 50.25523813 55.482460022 50.47290413 64.1403045654 50.53743261 60.5169525146 50.54492483 60.3181838989 50.74180431 52.1462593079 52.77228579 58.6189727783 52.94163247 53.1434059143 53.43319541 57.5947380066 53.54795834 50.60779953 53.91797695 53.7984580994 54.00676625 66.3517837524 54.17297569 51.0432281494 54.48043334 55.0495643616 54.92584677 55.9793434143 55.06217801 53.8868484497 55.17785091 51.8136825562 55.28098699 56.4128837585 55.29240285 51.9585266113 55.78835341 54.9761695862 56.02188941 56.6930274963 56.29637236 48.3422470093 56.86087521 53.2891120911 57.00486739 48.3505096436 57.03458232 2102.8801269531 57.07412721 52.9608001709 57.09999523 49.7874679565 57.32213245 46.6733016968 57.65448634 50.3869781494 58.3754303 48.6641540527 58.42495647 55.7642745972 58.65408202 52.0221710205 58.7255497 52.6981620789 58.99920991 59.2885780334 59.01389935 5936.3115234375 59.03030502 57.9920158386 59.0542407 59.6664199829 59.16110022 54.5372505188 59.16298931 48.9974403381 59.45587662 57.0373573303 60.37333612 47.3933143616 61.9363944 48.675693512 62.16888058 65.5196609497 62.21844055 47.4321746826 62.23390382 56.1660766602 62.93527228 57.2278823853 63.60744087 60.4776496887 64.08153335 57.6070976257 64.3570429 54.9316711426 64.5070964 57.1249847412 64.76621668 49.9147262573 65.40798342 48.5049934387 65.5461097 57.6424293518 65.63814388 55.5067100525 66.27809911 49.13722229 66.45200229 56.7734527588 66.46637394 52.8250007629 66.65964552 57.9293174744 67.01359237 51.7984313965 67.05538433 265.8198852539 67.17788594 64.1798782349 67.2830996 64.5230941772 68.13259598 56.6022262573 68.17188254 62.1557922363 68.44429093 52.8619194031 69.03472865 65.4917907715 69.30757035 53.4095191956 70.09768448 51.274230957 70.10889727 57.1958084106 70.35412479 54.3894195557 70.48501626 49.541809082 70.78796359 49.0205764771 70.93501262 60.7357749939 71.01382877 66.1937255859 71.05029248 7815.2705078125 71.85373794 56.7230949402 72.34519564 51.4739723206 72.83104347 54.9016418457 72.91926665 56.8107223511 73.3057893 50.3447418213 73.33511432 60.3671836853 73.83067606 54.4753570557 74.25963773 54.8475265503 74.69100392 57.8238487244 74.99131278 63.6947517395 75.89282327 51.9859619141 75.91378135 54.3257904053 76.95753897 61.5892944336 76.98287274 50.5551109314 78.48300512 54.8130722046 79.16329856 51.242565155 79.53187921 51.9741439819 80.34538504 52.2551269531 80.41183858 53.4530296326 80.87280227 49.4900360107 81.03984031 49.5650024414 81.48123005 57.6596183777 81.88284957 48.6419639587 83.05020142 249.515625 84.22372444 55.0732192993 84.81377337 52.2559738159 84.89021783 57.7400169373 85.02098883 48.7008209229 85.14678651 48.025604248 86.96625487 61.4825515747 87.513056 49.1731033325 88.75707947 56.2639884949 88.80792992 53.4986763 88.99675708 53.3717269897 89.05777981 56.7416267395 89.65419339 55.8142242432 89.93393393 51.9083251953 90.46575331 57.3025398254 90.60568203 53.2143135071 91.24740578 60.1552734375 91.4530953 56.8166770935 92.74699914 52.0528373718 93.11064544 56.6556777954 93.23127735 54.6069717407 93.26720521 59.9998931885 93.68786112 62.8945770264 93.92747641 52.9495697021 94.43494938 54.2088012695 94.59491491 55.5158309937 95.31328144 54.9487800598 95.44559731 51.0974884033 95.67006598 50.6176948547 95.7403957 55.2699623108 95.96964278 50.1481323242 96.52344845 54.4494628906 96.57762738 64.0620574951 96.68510021 64.0599136353 97.06596195 2468.8125 97.08995471 57.5029754639 97.95758797 57.8045501709 99.22413601 53.6990432739 99.39712848 56.7147483826 99.92974451 54.8870887756 100.0768338 47.5305595398 100.1345342 52.8871459961 100.1497573 64.2930603027 100.4836605 55.2018890381 100.7175257 51.6736679077 101.1495215 61.0161437988 101.2110476 62.5054931641 101.6321452 55.1196670532 101.9872493 51.1739883423 102.5616032 51.3107376099 103.283589 48.4640884399 103.3770598 56.8849105835 103.9000753 47.5016403198 104.0221042 51.6982154846 104.4853908 53.0627098083 104.7699386 60.0629386902 105.5683627 52.6247520447 105.5944305 57.6958808899 106.3317034 50.1635398865 107.0867231 1534.6384277344 107.2051697 53.4773674011 107.4649583 54.6784210205 107.8316235 56.8027877808 108.2419128 61.0159492493 109.1025803 59.0829086304 109.2189371 50.4691047668 109.6351403 53.4450721741 110.3970456 52.9583282471 110.7559437 50.2738304138 112.2580089 51.4716796875 112.5332083 55.596862793 112.6356938 53.5730705261 112.9856733 8684.734375 114.0921074 52.4372749329 114.2709944 56.8408927917 114.7717891 55.6914710999 115.1947526 60.0700759888 116.6252596 54.9399986267 117.2405687 61.1779556274 118.4497323 61.7338981628 118.9292802 54.4829902649 119.0864515 67.147857666 120.4637831 53.1611289978 120.6606742 54.1442375183 121.1024154 1208.3121337891 123.0814925 425.7679443359 123.0977438 55.8617744446 123.7287523 50.3460540771 124.8169542 54.3409843445 124.9195121 54.2363777161 125.7998409 59.1215934753 126.2729317 50.6265335083 126.3670319 53.3249740601 127.0171292 54.9287796021 128.1952513 53.3744010925 128.277835 48.7139892578 131.4182018 64.0916748047 132.0837571 53.7124481201 133.1023203 860.6862182617 133.2004217 56.49426651 133.5176879 54.7102127075 134.0406387 51.6951713562 135.1180223 507.6912231445 139.8356883 52.0994491577 140.3032664 57.8746681213 141.0928483 61.3098602295 142.8546397 50.4769439697 143.0862976 59.9366264343 143.1509053 55.4276847839 146.3309454 55.4889183044 147.1180722 425.5969848633 149.1336917 686.8883056641 149.361129 55.0648841858 150.2413146 54.0372772217 150.5578618 50.5723648071 150.8345728 47.1990737915 151.4280276 51.8402442932 152.2827289 50.7161445618 155.2643652 48.0709495544 156.3094853 53.7108612061 156.9995534 55.5211677551 157.4709442 51.1109390259 159.1451589 51.4160003662 161.1336695 2262.6899414063 162.4876056 64.9888687134 163.1496821 174.9995269775 163.8669945 47.9641418457 164.2856959 48.8830566406 164.9276287 56.4061393738 167.1439727 48.4397010803 167.8344812 247.1133575439 170.0626646 49.5444908142 173.1338866 63.9341201782 175.4579711 52.7269477844 180.9729841 454.319732666 181.1232159 424.0956420898 181.7329716 70.8889160156 187.1496683 104.6682052612 187.600952 63.3746452332 188.1784991 52.8203277588 191.1009933 53.0395240784 192.621032 50.2124443054 195.2477488 57.8987960815 198.0537615 58.9316253662 198.0722399 55.9817771912 198.2460368 66.2494430542 199.1064303 58.7203369141 200.2790057 52.1189689636 201.1650845 1911.6606445313 206.4989236 59.2268447876 207.1391362 215.1781005859 213.167484 55.1711044312 213.27291 60.9254875183 215.1806784 7822.154296875 217.5069107 49.7194480896 218.575062 55.2712860107 218.7972225 52.3565711975 219.4428088 62.9564056396 221.1547464 66.3701324463 222.6258466 58.0502548218 225.5815962 60.6475372314 227.3780841 53.4363136292 228.0894002 55.288230896 229.1595767 121.0291290283 233.1539548 145.3550872803 234.1063556 52.5155487061 234.6222754 57.5312194824 235.0286818 49.6923027039 240.1523888 51.9147071838 241.8800303 50.6779670715 245.1551156 447.0740661621 245.6452878 54.6321296692 245.6756951 57.0457992554 247.1722652 62.348941803 250.0911669 51.2879142761 250.4568886 50.203037262 250.5999638 54.1253738403 250.8829743 53.9462966919 255.0170683 57.7023391724 255.2119362 11098.059570312 257.0517084 56.1722183228 257.2495401 55.7863311768 257.5513066 51.1569023132 258.0638458 59.8591423035 258.5847488 56.5498046875 259.1703959 9941.798828125 260.8181838 55.4992485046 261.1860829 550.4272460938 264.1964678 64.3631286621 264.5283052 66.2834701538 264.6561339 58.8815231323 266.5732807 58.0768852234 268.5253465 58.1461448669 269.1891806 104.230796814 270.7068951 59.3988075256 273.2226497 6108.5791015625 276.0017836 55.5377120972 278.3831097 69.0454788208 281.0214162 62.3680305481 281.1349955 52.3722839355 281.1887282 58.3314628601 282.7033848 51.1836853027 287.70488 48.8284950256 290.7900782 62.3101425171 291.3960381 53.1433067322 293.0152017 53.0169944763 294.0046578 62.5168075562 295.7982424 55.8926315308 297.443901 61.8018951416 297.5370745 52.7515182495 298.5817466 52.4213867188 298.6059982 71.7489700317 299.0816751 64.4462051392 299.2017125 11928.061523438 299.9520866 47.6883087158 305.5207142 51.4155349731 306.433826 57.927482605 306.8841337 56.9417877197 307.6870389 52.7077636719 308.7712515 50.5955886841 311.1239219 51.4368515015 311.9584967 54.0455360413 313.9994922 58.7939872742 317.212279 41092.234375 322.3657106 56.6918945313 326.9371467 51.4599304199 332.8433926 54.5006446838 335.115711 62.198425293 336.3210889 62.8180122375 341.1669525 61.5680351257 342.2974078 60.520236969 342.6898541 64.1131210327 END IONS BEGIN IONS SPECTRUMID=1727 NAME=17(18)-EpETE (LMFA03000004) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CC)(=O)O 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57.04106759 53.5148162842 57.15912199 57.8871574402 57.7470622 48.2737236023 58.01191757 55.4623336792 58.05206004 58.9192504883 58.3422363 49.0899353027 58.93981762 52.6667289734 59.01388683 8364.2734375 59.63946056 46.9313621521 59.73866372 47.3618850708 60.51994885 51.0111846924 60.64978111 61.9757003784 60.71094053 49.140953064 61.05545772 49.1200637817 61.3379812 57.6414146423 61.49714229 56.7800254822 61.56467938 54.7619400024 61.67652429 49.5326538086 61.70518759 52.6651535034 61.70759211 46.3697280884 61.88571925 51.0262794495 62.22552604 51.2564849854 62.32880487 51.8947982788 62.51231734 56.3786392212 62.94777003 53.6349449158 63.65563096 51.8406410217 63.86404306 59.7968978882 63.93934728 55.2947006226 64.61631146 46.6905555725 64.73651908 55.1255950928 65.01448629 53.9329414368 65.07325188 49.9911270142 65.34064352 49.61977005 65.3691811 52.2156486511 65.58171267 51.791885376 65.63938867 53.4166069031 66.30109654 51.8241462708 66.34282864 48.8638839722 66.61131121 49.8574790955 66.84165956 46.7603225708 67.02278302 49.9967765808 67.05546279 366.3232421875 67.07086165 53.5518379211 68.07530588 54.3926887512 68.6810704 49.7619934082 69.03456722 62.5717506409 69.06178415 55.0695610046 70.84951709 55.6215248108 71.01405074 387.6366882324 71.0503115 7907.4951171875 71.61090266 57.2018165588 71.89040988 53.2767601013 71.95881879 56.4206237793 72.03332376 50.0221366882 72.10201815 49.1511917114 72.59398332 51.3828735352 73.02964543 51.9175338745 73.63327318 52.3006210327 73.79127556 57.573059082 74.51915825 50.7452507019 74.61002426 48.8885650635 74.9584602 55.6863861084 75.35947142 52.8428459167 75.70519918 56.2650222778 75.82948728 53.2579193115 76.24892846 65.427772522 76.30210415 48.9786911011 76.71233755 52.127117157 76.96050547 53.2223205566 77.58344046 56.8128356934 77.61749322 54.5973587036 77.89544312 47.82006073 78.86814896 55.2427024841 79.06578524 54.9360656738 79.10499801 62.7732963562 79.16499966 53.5093421936 81.07097953 54.3228378296 81.1305851 58.2019882202 81.49355299 56.7663841248 82.07226993 63.6457023621 82.85613078 51.4966392517 83.01023669 51.3178215027 83.05036317 454.6558227539 83.14198532 58.0281562805 84.24434808 56.0796661377 84.35405417 72.1341552734 84.64287546 59.6174888611 85.0270376 59.0610580444 85.06627837 70.0665359497 85.14730944 55.8269805908 85.24014437 53.3698158264 85.77189849 54.9335136414 86.38839239 53.8393516541 87.04529198 179.8112945557 87.53814466 47.1337013245 87.68003706 51.1114196777 87.80914136 58.4251327515 87.95467502 54.5450744629 88.38946121 49.6402015686 88.69214839 55.8834991455 88.82694164 56.2195129395 88.82913427 55.154876709 89.13342182 51.2337303162 89.35202846 52.5944023132 89.95229554 49.9573059082 90.4558044 50.9425773621 92.73037123 49.852809906 93.06638225 54.8128204346 93.07095427 133.4118804932 93.15804455 48.1086120605 94.79744566 47.9491844177 94.92331246 52.0811538696 96.43306857 51.6421813965 96.88237954 48.3115768433 97.03157917 52.6711883545 97.06602922 2597.1306152344 97.46145212 52.9966773987 99.11609001 49.3250083923 99.55771474 53.7950172424 100.9215653 65.3125076294 101.0977006 48.643497467 101.2297907 56.4832992554 101.3832481 68.2121200562 101.4489272 47.8278236389 101.4994145 68.4321289063 101.8789725 51.9129676819 101.9456904 54.3512649536 102.9247845 52.625289917 103.2419493 52.9196205139 103.6910372 54.049621582 104.5469898 51.2298126221 104.8989347 49.3313102722 104.9032737 59.219581604 105.051187 53.3560333252 105.059014 51.6875648499 105.8889329 59.3251457214 106.1182068 54.622177124 106.1345025 51.4826202393 106.3087895 49.4979324341 106.4891895 54.0784492493 107.0248145 48.6919326782 107.0867576 1602.5567626953 107.4254805 49.4886474609 107.8254563 50.0821304321 108.8126211 59.4566574097 109.1023351 58.377571106 110.6295403 54.1942520142 110.8398885 48.3873023987 111.0816646 61.5223121643 111.2916882 46.2411994934 112.1529336 47.3407249451 112.3047949 58.7755088806 112.9857252 8822.349609375 113.1895135 52.8428764343 113.202639 48.7268333435 113.9122237 51.2199630737 116.0429589 50.3532829285 116.2465527 48.5860137939 116.2851808 54.937335968 118.0167318 75.2684707642 118.2355509 51.2383460999 119.0867207 193.5118865967 119.2824604 50.7710609436 119.3851247 48.9977264404 119.6730622 47.3051795959 120.774696 50.8079566956 120.8343166 59.179725647 120.8398902 49.2137794495 121.102504 1247.380859375 121.6285975 54.7215309143 122.8845462 59.5029411316 123.0817787 591.3419189453 124.1452727 50.8420791626 125.3245176 56.1201591492 125.8379876 49.3500175476 126.4622204 55.8019981384 128.5889246 54.4624443054 129.415634 56.3772201538 129.5695386 50.2590179443 131.8661722 55.4186286926 133.1024131 1118.2077636719 134.2717569 55.3502998352 134.6181405 50.868686676 134.6319456 58.1096801758 134.8957951 92.9366378784 135.1180753 385.4140319824 136.0871091 58.2124176025 136.1799574 58.0202865601 137.3530425 50.9144058228 137.7033193 58.6435775757 138.7159768 51.6052818298 139.8109289 53.0107421875 141.0517557 58.6636657715 142.1956666 53.7399024963 143.7713513 53.4080657959 144.4599333 51.3002510071 144.5490642 57.3768157959 145.2742541 50.174282074 145.7476417 64.4815216064 146.7688692 54.4371757507 147.1182276 344.2838439941 147.2129381 56.3481140137 147.5133551 56.2694320679 148.5507378 60.1193199158 148.6303054 58.0824203491 149.1337952 437.0045776367 150.8236661 60.8783073425 151.113135 60.2061271667 151.4625718 50.7487449646 153.1555177 57.1176528931 153.8089566 51.6778335571 154.1001451 62.6810722351 154.1695043 49.395236969 156.6673015 55.8083343506 159.1184311 57.5979957581 161.1178908 52.1305007935 161.1339234 1513.0810546875 161.4622349 53.669380188 163.0773436 61.2530784607 164.347612 51.1051177979 164.8980517 51.9044456482 165.0292957 53.8352813721 165.115359 59.8299942017 165.6019428 51.9201316833 166.0867617 50.0780601501 167.8350021 56.2351036072 169.6268564 56.4927520752 169.7487827 61.3389434814 172.1257012 56.7467193604 172.9952201 61.7181968689 173.0817792 51.8206710815 176.8179986 55.9059371948 176.9921869 55.0027961731 177.0922061 128.0113067627 181.123865 408.8237609863 181.940043 53.0122413635 183.8031101 49.8484077454 184.7457838 51.2010955811 184.9166196 49.2796173096 185.0604659 53.8294944763 186.4644171 55.2742042542 187.1494737 172.9770355225 187.3708877 53.5258483887 190.3277579 53.5425682068 190.6466084 60.3186759949 193.3357407 51.6107635498 193.6638656 50.1821784973 195.0479953 50.3663749695 195.6348383 59.2224311829 196.6486269 56.1265640259 199.8709095 51.409412384 200.1153827 56.8171691895 201.1536725 63.4278411865 201.1650227 1401.8707275391 201.1990284 58.0230064392 206.2249107 62.5065231323 207.1404325 67.0799255371 207.2174581 54.3594551086 207.3714442 55.9142150879 208.2991728 50.7280349731 211.5436903 56.9549865723 215.1806742 4217.763671875 215.4363144 53.7313079834 217.1973974 54.581577301 217.4682515 49.3349647522 219.1758597 64.7188644409 219.9358151 48.4236335754 220.5660924 51.0740432739 220.725046 51.448600769 221.7546109 73.327293396 222.3728858 58.732421875 222.4743816 56.5025558472 223.2265589 58.2485427856 223.5048427 56.4381866455 225.5898809 52.4141159058 227.1515265 50.2336997986 227.526889 59.1229629517 228.8661262 58.365776062 229.8178165 52.4555702209 231.2063372 52.9527854919 233.0537233 51.49477005 233.1556557 82.8467941284 235.6442455 48.3306999207 237.375177 52.5585289001 237.6321912 57.2941665649 239.8180959 55.6325035095 241.1593246 51.4712142944 242.7918783 57.7677841187 245.1556878 190.6724700928 245.1903532 64.6303329468 251.3734063 52.2348899841 252.9621696 53.7012825012 253.232625 57.0149383545 253.408969 57.1262817383 255.2120375 5372.4438476563 257.2197238 66.706413269 257.8276147 53.463760376 259.1705872 3029.0620117188 260.6142367 62.5163269043 261.1862762 443.0049133301 264.1258044 52.479801178 264.6911407 56.090221405 268.6705403 48.5681228638 271.3847416 53.1728439331 271.9140707 58.8018875122 273.2227985 2524.4582519531 281.1918569 58.6233558655 284.4294418 58.3481063843 285.3698698 55.4196128845 286.0884293 51.0184745789 287.4821365 50.1243286133 288.6894683 55.0378341675 289.9294011 52.3187599182 289.9913046 50.8909263611 291.0178068 56.891834259 292.973207 50.6100769043 295.0703312 55.5887031555 299.2017958 4107.8461914063 305.4973408 52.7053909302 306.4968989 53.8378143311 307.1998771 63.2778625488 307.2553319 49.4758377075 307.8084056 55.5430603027 311.2679728 68.5877227783 314.6412364 53.882850647 317.2122302 8061.1430664063 323.6884775 60.9830169678 326.3175895 56.3236885071 331.213319 54.2670936584 332.5144316 59.019985199 337.1762061 51.4778594971 343.9278232 60.0760650635 END IONS BEGIN IONS SPECTRUMID=1728 NAME=17(18)-EpETE (LMFA03000004) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=382 50.14446254 47.2973632813 50.22790009 42.2833862305 50.53245751 45.9237251282 50.55626491 52.7804756165 50.97199187 43.7859802246 50.99673704 44.6979179382 51.34849732 45.0350608826 51.42172891 51.5838165283 51.54058291 43.4469032288 51.59102845 45.8618965149 51.76252122 43.4703903198 52.48743146 46.5003585815 52.62982667 52.3746681213 52.7233562 47.0251808167 53.00254998 44.0146102905 53.06509426 42.5501365662 53.11725791 46.196559906 53.32752028 47.7133178711 53.78119377 54.2818756104 53.91834059 49.8196296692 54.06692897 56.676990509 54.35677663 42.4379730225 55.01893512 59.5299110413 55.02671182 46.4431037903 55.84671725 49.4401931763 55.92826548 54.954788208 56.11809645 46.6921386719 56.20425091 41.9199371338 56.45565675 49.5078926086 57.03466745 2429.5668945313 57.20776474 48.1487731934 57.86003012 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334.0206397 44.5138549805 335.3800147 47.3562774658 335.5681165 48.6193351746 338.8784208 44.5802078247 342.6202792 50.8168678284 END IONS BEGIN IONS SPECTRUMID=1729 NAME=17(18)-EpETE (LMFA03000004) SMILES=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=35,45,55 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=329 50.13467579 49.3573989868 50.5253687 56.4014091492 50.6498631 50.6642532349 50.65524743 55.3611221313 51.31052928 47.8776664734 51.35450642 47.4292640686 51.36863587 48.0111808777 51.43494086 59.6013832092 51.68748843 49.8574409485 52.02061395 52.1182899475 52.06434482 47.6305389404 52.4780581 45.8622055054 52.66687046 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49.2729797363 302.9788882 50.3916969299 309.0391232 48.6869010925 312.0777463 48.6295661926 318.4859726 46.8866271973 323.3795226 57.3889045715 324.8840589 62.0510673523 333.980405 58.3225975037 342.0131814 62.8358840942 END IONS BEGIN IONS SPECTRUMID=1738 NAME=5-HETE (LMFA03060084) SMILES=C(O)(=O)CCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=52 56.09712982 1804.3498535156 57.03457642 16655.38671875 57.24077988 1589.1773681641 58.45383072 1890.021484375 59.01386642 142803.265625 61.25782776 1705.8905029297 61.39219666 1823.7352294922 67.05544281 3280.2531738281 69.03465271 5076.4721679688 71.01393127 14685.4453125 82.96133423 1682.7846679688 83.48777771 1647.2713623047 85.06597137 3842.7678222656 107.0866928 4952.0356445313 110.2840271 1540.5791015625 115.0401077 530771.25 117.0710373 4760.1459960938 120.3723526 1537.2170410156 127.113205 3732.8447265625 129.0556641 16205.158203125 130.3541718 1623.849609375 136.8946381 2552.2409667969 137.1335907 2894.0920410156 139.9081421 2162.0119628906 141.0556946 5868.4252929688 141.1285095 2018.0114746094 141.4876251 1824.4772949219 151.1491852 2853.9096679688 152.6951904 1766.2711181641 152.8708954 1521.4494628906 163.1492767 6015.5732421875 177.1647491 10713.41015625 183.8987122 1988.2099609375 191.3356476 1491.9910888672 192.3149872 1471.0218505859 203.1805725 133802.640625 204.8686066 1550.0753173828 205.1960907 2639.0361328125 223.1711121 2980.3271484375 229.1960449 6320.041015625 247.2069092 6253.4741210938 255.2117462 3858.4841308594 257.2275696 254197.8125 271.2067566 8209.5078125 275.2384949 6003.42578125 280.6117859 1990.3851318359 283.2058411 2298.1267089844 289.9833069 1522.0952148438 301.2174072 392671.53125 302.2212219 2255.7158203125 305.7584229 1524.5240478516 319.2280273 379016.1875 END IONS BEGIN IONS SPECTRUMID=1731 NAME=18-HETE (LMFA03060092) SMILES=C(/C/C=C\C/C=C\CCC(O)CC)=C/C/C=C\CCCC(=O)O FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=75 57.03284836 5699.1381835938 57.0345993 95629.5625 59.01387405 293928.1875 67.05539703 15444 69.03462982 5825.8369140625 69.3406601 5037.0043945313 69.62332153 4527.2592773438 71.01387787 41533.87109375 71.05027771 125727.390625 72.99006653 4914.4350585938 74.09443665 5249.283203125 77.6257782 4681.7387695313 81.03470612 6476.8051757813 81.07103729 7031.6362304688 83.05033112 29656.150390625 90.90746307 5249.7587890625 93.07116699 13513.455078125 95.05045319 5493.806640625 97.06597137 17061.90234375 99.08188629 5748.7294921875 101.2199249 4839.0942382813 107.0866776 44035.3359375 112.0832062 4972.1635742188 119.0867462 8768.0791015625 121.1023712 47616.3671875 122.9668274 6003.4301757813 127.0772552 5465.2983398438 133.1023712 10755.57421875 135.0815582 7145.576171875 135.1179504 48824.53125 141.0924683 8562.189453125 149.1338806 23893.8828125 150.5258789 4545.2797851563 161.1333466 10901.395507812 163.0767517 23564.982421875 163.1495056 52935.1171875 167.1440582 6467.9897460938 175.1495056 9553.4921875 177.0922699 28189.275390625 181.12323 5473.6689453125 182.1360779 4212.6372070313 189.1646423 33530.25 191.1079712 16662.578125 191.1804657 7282.2866210938 203.1807709 28354.953125 205.1235962 8443.841796875 207.1392822 7052.8364257813 209.1543427 7502.2690429688 215.1794281 8368.9921875 217.1599731 14304.264648438 217.1962891 285507.875 223.1702118 12615.657226562 229.1962891 5954.6923828125 235.1702118 10163.794921875 243.1753998 25158.0546875 245.1551971 9181.88671875 245.1916504 21506.392578125 247.1707611 14129.694335938 247.2080078 5651.1538085938 257.2103271 8307.7373046875 257.2275696 152679.984375 257.243927 9738.82421875 259.1700439 8017.2026367188 261.1860657 1316008.375 262.1896667 11758.19921875 263.2015686 7398.2426757813 273.2226562 46361.1171875 275.2382507 117307.2890625 283.2064819 29118.607421875 301.2174683 947288.125 302.2215271 11467.98828125 308.3811646 5825.9453125 317.2123413 26725.0625 319.2279663 2599679 320.2315369 23655.603515625 END IONS BEGIN IONS SPECTRUMID=1735 NAME=(+/-)-4-HDoHE (LMFA04000024) SMILES=C(CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=68 55.01893234 9353.330078125 57.03458786 40034.23828125 59.01388168 10231.948242188 61.30884171 3750.6948242188 67.05535889 22543.107421875 69.0345993 27853.9375 69.87506104 3981.24609375 71.05027008 432123.0625 77.4577179 3622.6164550781 81.07104492 3914.3344726563 83.05027008 36684.05078125 85.20520782 3850.625 93.07103729 52625.3125 94.06770325 4001.9965820313 95.05046082 6152.90625 95.08665466 12073.606445312 97.02949524 37162.40234375 97.06594849 49743.171875 99.00881958 4707.2163085938 101.0244446 1336217.5 105.0710449 6101.1162109375 105.7085342 3564.8669433594 107.086731 46062.05859375 109.065979 13688.99609375 109.1023865 9819.853515625 110.0377579 4548.5502929688 110.1210709 3510.0952148438 111.0816727 10978.970703125 112.9802399 3564.1999511719 115.040123 277695.40625 117.0709915 4210.7983398438 119.0865555 13955.92578125 121.1024017 72020.7734375 123.0816116 20938.359375 127.040123 31182.611328125 131.0866699 5110.513671875 133.102356 256859.296875 135.1179962 104125.59375 137.0971375 13318.688476562 145.1017151 3612.9548339844 147.1176147 17053.62109375 149.0975342 4625.19140625 149.1336517 27141.25 151.1123505 5717.4291992188 152.6016083 3975.2299804688 153.0559082 10111.857421875 159.1178894 5669.439453125 161.1336975 34400.16796875 163.1491241 5814.55859375 167.0713959 7313.3139648438 173.1335602 76733.8125 175.1493683 23198.75 187.1491547 5597.1928710938 189.1288452 3958.0065917969 189.1648865 27080.513671875 215.1806183 20081.80078125 217.1962891 7878.4975585938 227.1802826 33682.41796875 236.2367859 3933.2426757813 241.1961823 76473.203125 243.2119904 11617.549804688 247.416687 4006.1672363281 281.2275085 541730.0625 299.2383118 100782.640625 307.2723694 3592.3740234375 325.2175598 141751.890625 343.2265015 923577.3125 344.2306824 5489.5991210938 END IONS BEGIN IONS SPECTRUMID=1736 NAME=(+/-)-4-HDoHE (LMFA04000024) SMILES=C(CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=20,30,40 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=72 53.69615173 3012.4885253906 54.12003708 2875.7209472656 55.01884842 7307.2109375 57.03458405 49355.87890625 59.0138588 8406.1005859375 65.03973389 3535.6193847656 66.96974945 2964.0659179688 67.055336 22782.458984375 69.03460693 24186.091796875 71.01378632 3517.0324707031 71.05027008 488285.21875 73.02950287 4669.6337890625 78.00766754 3203.654296875 81.03461456 4295.5029296875 81.07099152 7093.5732421875 83.01380157 3330.5834960938 83.05034637 44470.19921875 87.90441895 3470.9606933594 91.0552597 4163.19921875 93.07105255 43059.67578125 95.05027771 10304.051757812 95.08663177 9833.50390625 97.02950287 41048.96875 97.06591034 60872.3046875 99.00881195 8759.2314453125 101.0244446 1351387 105.071106 6024.8081054688 107.0866852 44389.03515625 109.0658646 12323.288085938 109.1023178 5608.505859375 109.4747162 3183.1137695313 110.0372467 4270.7094726563 111.0813065 6886.1303710938 115.0401306 294758.0625 119.086586 17278.8125 121.1023102 81140.375 123.0814972 15950.997070312 127.0402451 30278.498046875 131.0867462 4765.3017578125 133.1023407 277270.15625 135.1179962 116146.3828125 135.1245575 4293.8017578125 137.0973053 9516.001953125 143.0870056 3890.2250976563 147.118103 23102.845703125 149.0973663 4443.5561523438 149.1335907 21220.03515625 151.1126404 3761.044921875 153.0557556 8970.1845703125 159.1182404 5936.830078125 161.1336823 35911.9921875 163.1491852 7461.1313476563 167.071701 8845.5126953125 173.1336823 93401.203125 175.1491394 25721.18359375 181.0871277 4586.2939453125 187.1490784 6073.75390625 189.1648102 28287.041015625 192.3854523 3170.2570800781 215.1802368 25709.228515625 217.1963348 7417.8994140625 220.8689728 2942.6752929688 227.1802216 28713.8125 241.1963043 69984.2421875 243.211441 14230.37890625 265.1805115 4198.103515625 281.2275696 470744.8125 299.2380981 113654.5859375 301.9543762 3400.1296386719 325.192749 4132.1318359375 325.2174988 124000.1171875 343.2266235 628321.625 END IONS BEGIN IONS SPECTRUMID=1737 NAME=(+/-)-5-HEPE (LMFA03070027) SMILES=C(CCCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=51 57.03462219 20361.4765625 59.01387024 134876.9375 62.15115738 1657.7156982422 67.05538177 5705.7993164063 69.03458405 2943.369140625 71.01393127 16247.288085938 71.0503006 3425.1997070313 72.74908447 1464.7937011719 76.54599762 1479.9600830078 81.0710144 1651.2971191406 83.0504303 2579.4113769531 85.06586456 5473.9506835938 93.07099915 21945.322265625 95.08687592 2931.6779785156 99.70446777 1765.3740234375 104.2927704 1538.4909667969 107.0867233 9821.359375 109.1021805 2567.9357910156 112.9857178 5548.4169921875 115.0401306 462146.5 119.0866623 4782.5087890625 119.5419769 1641.0335693359 121.1023407 33400.5234375 123.3108978 1448.2180175781 129.0558777 13417.577148438 129.5663147 1569.6572265625 133.1024323 6283.7314453125 135.1180267 6814.1723632813 141.0560455 5479.6279296875 147.1179962 8391.9814453125 149.0606842 1971.8289794922 149.133667 10638.08203125 153.8745728 1527.1126708984 161.1333313 3371.2302246094 163.1495514 10831.852539062 173.1333923 2856.3100585938 175.1492767 6367.0771484375 181.0869904 1798.6461181641 201.1649628 91839.546875 203.1808014 3576.5788574219 221.1550751 4804.7890625 227.1803589 2420.4838867188 239.164917 1984.341796875 245.1912384 3149.8176269531 255.2119141 228865.921875 269.1916809 2363.6926269531 299.2017822 210443.953125 300.2062683 1897.9012451172 317.2123413 271950.78125 318.2148438 2388.0385742188 339.2799072 1557.5299072266 END IONS BEGIN IONS SPECTRUMID=1739 NAME=5-HETE (LMFA03060084) SMILES=C(O)(=O)CCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=20,30,40 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=55 54.64181519 1516.4388427734 57.0345993 24359.79296875 59.01387787 205146.90625 67.05519867 3290.4514160156 69.03466797 3698.15625 71.01391602 20756.68359375 77.61528778 1666.2623291016 78.74471283 1578.7883300781 83.05049896 2034.0128173828 85.06593323 3913.1682128906 93.07100677 4015.4133300781 107.0867996 3571.2680664063 111.045311 1734.2574462891 111.5566406 1818.1130371094 115.0401306 565981 116.0439453 1867.8890380859 117.0710068 5712.439453125 119.086586 2152.8994140625 121.1025009 3019.4536132813 123.1180496 2766.8962402344 126.3289719 1697.5626220703 127.1129379 4945.5107421875 127.4769592 1707.3054199219 129.0557709 18950.3671875 133.8460999 1670.8160400391 136.8945618 4012.0087890625 137.8923187 2283.6296386719 139.9078827 2224.1911621094 141.0558319 5400.955078125 149.1335144 2942.1098632813 151.1494293 2765.9370117188 161.8730469 1521.1361083984 163.0767059 2456.2224121094 163.1494751 6721.6596679688 165.1642761 1558.0838623047 177.1649017 14122.19921875 189.1647644 1738.4027099609 191.1802063 1570.2279052734 203.180603 153140.984375 205.1972198 2243.3552246094 210.7495422 1657.9017333984 215.1809235 3882.8195800781 223.1703186 3014.1499023438 229.196167 6276.080078125 247.2069092 6901.3657226563 255.2112732 2410.9938964844 257.2276611 240852.515625 259.2063904 3101 271.206543 3574.9772949219 275.237915 3543.6501464844 283.2072449 3740.9838867188 284.5904541 1801.8364257813 301.2174988 324283.6875 319.2280579 245291.28125 320.2311096 3101.4020996094 END IONS BEGIN IONS SPECTRUMID=1741 NAME=5S,6R-EpETrE (LMFA03080017) SMILES=C(/C=C\C[C@H]1O[C@H]1CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-/t18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=30,40,50 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=59 57.03457642 42967.703125 59.01385117 154181 65.03990936 4446.986328125 67.05539703 3820.1672363281 67.41251373 1632.505859375 69.03462982 8827.6298828125 69.3313446 1437.0432128906 71.01386261 31902.2421875 71.01634979 2028.5135498047 71.05041504 4031.4636230469 72.50479126 1497.8928222656 73.02972412 2231.8818359375 81.03453064 12362.736328125 83.05025482 134594.8125 85.065979 6631.3588867188 87.04528046 6219.263671875 95.05040741 4551.1723632813 97.02953339 25248.22265625 97.03322601 1973.1292724609 97.06590271 14736.166015625 99.04516602 37906.70703125 99.08159637 15040.658203125 102.0182571 1794.9197998047 111.0451355 2293.7536621094 111.0817108 2103.6948242188 113.0974426 3438.744140625 115.0401154 41374.98828125 123.0817871 3662.0244140625 125.0608139 10107.301757812 125.09758 2035.2897949219 127.0404968 6768.7026367188 127.1129913 1482.9976806641 129.0556488 8475.79296875 135.1180115 4595.8393554688 136.8941956 1545.7380371094 137.1337128 11805.771484375 141.0555725 2682.22265625 143.0711517 11672.193359375 149.7115479 1500.2746582031 151.0762482 1452.5433349609 155.0716248 3950.5922851563 163.1491852 51737.21875 175.1491699 1660.8459472656 177.164917 9850.8388671875 189.165329 1984.3778076172 191.1805725 70887.875 201.1653748 1675.6440429688 203.1805573 12598.2421875 205.1965485 1903.4010009766 217.1602936 2729.9956054688 219.1752472 14765.9765625 243.4045715 1545.3188476563 247.2067566 4774.9282226563 251.1231232 1711.7446289063 257.227356 11054.819335938 273.2221985 1894.6569824219 275.2372742 12077.379882812 301.2172546 13798.940429688 319.2280273 43111.54296875 END IONS BEGIN IONS SPECTRUMID=1742 NAME=(+/-)5,6-DiHETrE (LMFA03050004) SMILES=C(/C=C\CC(O)C(O)CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,10-9-,13-12- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=57 51.77281189 5028.18359375 52.76493835 4417.4047851563 56.31835938 4864.298828125 57.03462601 17082.935546875 58.00610352 8012.9565429688 59.01388168 215481.015625 63.73669815 4741.8354492188 64.32823944 4015.3088378906 65.41233063 4549.0395507813 65.784935 4479.048828125 69.03479767 4771.1323242188 71.01390076 223671.578125 71.05033112 60256.91796875 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5439.5590820313 296.969635 4253.7797851563 301.2176514 39209.3046875 319.2281189 478453.125 335.2236633 14774.734375 337.238678 3286074.75 338.2420654 28092.75 END IONS BEGIN IONS SPECTRUMID=1743 NAME=(+/-)5,6-DiHETrE (LMFA03050004) SMILES=C(/C=C\CC(O)C(O)CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,10-9-,13-12- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=62 52.927845 3423.3095703125 57.03463745 29792.1640625 58.00608063 15724.575195312 59.01387787 301388.0625 65.8992691 3877.9406738281 69.03465271 9624.84765625 71.01389313 283737.75 71.05027771 101205.9140625 71.05277252 5944.4384765625 71.33589935 3760.7314453125 71.52097321 4627.5346679688 73.02954865 207122.859375 73.06598663 10856.07421875 81.03466797 13621.052734375 83.05030823 59703.46484375 85.02954865 20846.083984375 85.06596375 12273.75 87.04523468 23870.275390625 97.02952576 38270.375 97.06596375 8286.4990234375 99.04521179 135991.890625 99.08175659 3365.1801757813 99.91944885 3397.990234375 100.0521393 3967.9758300781 101.0608597 270378.8125 106.1923523 4109.0004882813 109.0663071 5390.2553710938 111.0450974 4099.396484375 113.0971985 5331.2221679688 115.0401459 100095.7109375 115.0763855 22506.087890625 123.1179886 3572.5793457031 127.0401001 42007.41015625 128.8393555 3620.7111816406 129.0558624 26957.732421875 137.1336365 12852.2890625 139.7350311 3749.7814941406 141.0557709 10783.2578125 143.0714264 5944.6000976563 145.0507202 759053.5 147.7490692 3551.7604980469 162.6744385 3527.2893066406 163.1494293 34060.57421875 177.1648102 12906.237304688 189.1647644 4459.5581054688 191.1806793 136805.3125 203.1807251 25121.96484375 205.1963654 11527.171875 207.1076355 3690.1604003906 211.3334198 3780.2133789063 219.1753693 20404.966796875 221.1910858 5212.416015625 247.2070312 13258.928710938 257.2276611 41084.578125 273.2223206 6380.7963867188 275.2386475 26144.947265625 301.2169189 46619.8671875 319.2281494 416049.4375 320.2313843 5028.9580078125 335.2229309 17006.892578125 337.238739 1416074.5 338.2424622 8789.41796875 END IONS BEGIN IONS SPECTRUMID=1752 NAME=9-HETE (LMFA03060089) SMILES=C(O)(=O)CCC/C=C\C=C\C(O)C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=43 52.94757462 1660.4892578125 57.03466034 11816.766601562 59.01391983 39937.4609375 64.41719818 1640.4615478516 67.05532837 2184.8410644531 69.03466797 155547.90625 71.01397705 1756.0556640625 71.04724121 1779.0638427734 83.0503006 2939.7570800781 85.02973175 2328.7915039063 86.2939682 1429.4152832031 93.07111359 6852.5278320313 107.0866928 1725.7102050781 111.3771133 1497.8874511719 113.0973358 6844.4970703125 119.0860977 1666.2384033203 121.1024094 2297.3588867188 123.0816879 97439.6484375 127.1129608 35583.2421875 137.1336823 2709.4704589844 139.0766144 43064.2890625 139.1129913 1787.7790527344 139.9083099 2044.3767089844 149.0609894 3765.3864746094 149.1338043 7198.5869140625 151.1494751 21029.083984375 161.1335602 2652.1301269531 163.149765 3115.6789550781 167.0715332 133147.875 168.0792236 8929.267578125 177.1649933 2913.9494628906 179.1343994 3512.57421875 179.1443329 65672.171875 196.0938416 1578.2006835938 200.0693817 5691.05078125 203.1808777 15654.203125 221.1914368 8994.119140625 229.1962738 10836.958007812 257.2278137 60085.6640625 275.2384033 11357.771484375 301.2176514 50727.16015625 319.2281189 1126082.375 320.2311401 6311.1245117188 END IONS BEGIN IONS SPECTRUMID=1744 NAME=(+/-)5,6-DiHETrE (LMFA03050004) SMILES=C(/C=C\CC(O)C(O)CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,10-9-,13-12- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=35,45,55 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=77 54.26906967 3343.779296875 55.52513123 2652.5305175781 55.8500824 2604.8041992188 56.4532814 2385.7849121094 57.03293228 4874.3383789063 57.03456879 46083.21875 58.00603104 39860.640625 58.01288223 2364.66015625 58.28982544 2643.5886230469 59.01384735 518271.96875 61.95088577 2546.2707519531 65.0396347 3757.904296875 69.03466034 22248.3828125 71.01387024 459616.78125 71.05025482 226572.796875 71.05221558 3227.2045898438 73.02951813 391293.5 73.06587219 16099.698242188 80.81881714 2680.0866699219 81.03457642 28880.232421875 82.420784 2741.84375 83.05026245 91796.8984375 85.02948761 31125.57421875 85.06595612 15047.25 87.0451355 33761.7890625 93.27760315 2442.1437988281 94.87636566 2668.0825195313 95.05018616 5035.4306640625 97.0295105 51367.61328125 97.06594849 8289.9580078125 99.04517365 180332.125 99.0815506 5423.5239257813 101.0608139 342854 109.0658798 3865.7766113281 111.0451126 4700.0747070313 113.097084 4400.716796875 115.0401306 92283.0078125 115.0764771 28663.48046875 123.0812759 5066.7670898438 125.0970688 3394.201171875 127.0401077 34372.2109375 129.0558777 15846.967773438 135.1179199 4993.279296875 137.1335602 9135.0576171875 141.0556641 6996.9790039063 143.0718842 3833.9794921875 144.0423889 3027.6030273438 145.0506592 527973.3125 149.1339874 2749.1218261719 156.8105011 2567.8852539063 162.5159454 2520.2585449219 163.1493073 43277.8125 175.8808899 2836.1657714844 177.1645966 9400.6064453125 189.164856 5390.5732421875 191.1806183 96307.96875 196.1470795 2660.0754394531 203.1803436 24825.328125 205.1965027 6396.5092773438 219.1753235 14805.71484375 221.1912689 5307.951171875 229.1960754 3772.4333496094 235.9381714 3058.8374023438 247.2064514 10988.579101562 250.2841949 2955.1337890625 257.2277832 21834.767578125 259.206543 5743.6162109375 268.8083191 2904.3884277344 273.2217407 5783.2861328125 275.2380981 18244.7890625 276.2729492 2724.4750976563 291.2330933 3314.3173828125 301.2174683 20265.583984375 319.2044983 6020.4086914063 319.2279968 106127.28125 335.2229919 8557.3994140625 337.2387085 198403.53125 END IONS BEGIN IONS SPECTRUMID=1745 NAME=8-HETE (LMFA03060086) SMILES=C(=C/CCCC(=O)O)/CC(O)/C=C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=54 52.84044647 2670.4548339844 57.03459549 7092.0688476563 59.01389694 43794.4921875 59.47034073 3259.1430664063 67.05537415 3871.1667480469 67.95372772 3100.8835449219 69.03469086 10368.551757812 71.0140152 4015.4594726563 86.55350494 2759.5324707031 93.07103729 3153.1323242188 95.05020142 2583.6433105469 95.35810852 2870.8874511719 101.1156464 2841.4851074219 109.0658188 18795.8515625 111.0451965 10676.94921875 111.0816269 70973.25 117.0712204 7775.5341796875 119.9059448 2521.5854492188 121.102356 4996.2915039063 125.09729 5392.490234375 127.0765686 183344.859375 127.1126404 3867.2917480469 137.0609131 17471.935546875 140.7585449 2915.3933105469 141.1282501 3007.2690429688 147.1178741 3320.1579589844 149.1340485 4241.2236328125 151.1494141 8544.798828125 155.0714874 925761.5625 163.0769806 4174.4233398438 163.1493378 596517.8125 169.0866547 5678.8447265625 171.1025848 7968.6645507813 175.1486969 2877.4182128906 177.1278229 3343.1311035156 177.164978 9104.28515625 181.0869141 4077.2092285156 191.1443787 17271.65234375 192.1513214 8036.302734375 203.1805725 85223.78125 207.1750488 5856.6704101563 215.1807556 5494.595703125 223.1704407 5973.8286132813 229.1961517 7538.1884765625 255.2121887 5294.0151367188 257.2276611 489415.3125 258.2310486 3131.8923339844 271.206665 11408.630859375 275.2382507 47146.8671875 283.2064209 5327.7622070313 291.2330017 5307.6215820313 301.2174988 874555.3125 319.2280579 1308063.875 320.2315979 4824.16015625 END IONS BEGIN IONS SPECTRUMID=1746 NAME=8-HETE (LMFA03060086) SMILES=C(=C/CCCC(=O)O)/CC(O)/C=C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=65 50.07556152 2832.3002929688 57.03464127 13657.740234375 58.11242294 2470.1032714844 59.01388168 78392.296875 67.05534363 9422.0986328125 68.18295288 2579.5739746094 68.854599 2507.8215332031 69.03460693 11722.16015625 71.01396942 8167.1791992188 77.93545532 2379.587890625 83.050354 8374.1572265625 87.76591492 3020.8012695313 91.05514526 3751.1765136719 93.07106781 4317.474609375 97.06628418 2586.6079101563 99.08169556 3077.8640136719 107.0864868 4601.416015625 109.0659714 28180.884765625 111.0451202 15010.068359375 111.0816193 122687.1796875 113.0971069 3051.6616210938 117.0709686 15163.686523438 123.1182632 2704.4555664063 125.0972977 7649.6401367188 127.076561 260975.328125 127.1129303 6022.2280273438 133.1023254 3770.9558105469 135.1183777 5768.9340820313 136.7268524 2341.2788085938 136.8946686 2737.9443359375 137.0609589 29250.2109375 137.1336975 4086.3918457031 149.133728 3302.470703125 151.1491547 6045.2143554688 155.0714874 837099.625 161.133316 4744.298828125 163.0764008 2783.7490234375 163.1493225 698848 165.1648102 4456.287109375 169.0867004 5158.3369140625 171.1028137 5920.9174804688 177.1648254 13429.296875 181.087204 6505.9072265625 189.165451 5519.7446289063 191.1442413 22698.9140625 191.1805115 4857.4731445313 192.1516266 4627.3833007813 193.16008 3200.6315917969 203.1684113 5155.7758789063 203.1805878 96130.1796875 207.1755219 5980.767578125 221.1914673 3829.1506347656 223.1701813 7118.1357421875 229.1963196 11881.671875 255.2104645 3993.1538085938 257.2276611 396889.78125 271.2070007 9379.1123046875 275.2017517 3125.6516113281 275.2382812 45655.43359375 283.2065125 9369.8095703125 289.2166138 3049.6840820313 291.2331238 6875.244140625 301.2174988 475750.96875 302.2203979 2729.544921875 319.2281494 363041.8125 END IONS BEGIN IONS SPECTRUMID=1747 NAME=(+/-)8,9-DiHETrE (LMFA03050006) SMILES=C(C(O)C(O)C/C=C\CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H34O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=46 52.19933319 2903.8139648438 52.42649841 2440.0463867188 55.84620667 2934.5009765625 57.03465652 7463.212890625 58.00606537 29120.1484375 59.01389313 40210.875 69.03459167 24710.646484375 71.01389313 5445.9223632813 72.99311829 8385.20703125 73.02957153 126951.7109375 77.78136444 3071.0568847656 78.67627716 2806.7719726563 85.02955627 6767.697265625 109.0660934 11889.865234375 111.0451736 14512.522460938 111.0816193 74074.71875 112.288475 3004.9624023438 113.0974197 15944.775390625 123.0816422 92321.4921875 125.0975113 2695.5776367188 127.0765533 429934.03125 127.1129684 8572.466796875 139.0764465 29587.130859375 141.0922241 109596.765625 148.6379242 2860.0017089844 149.0606842 3867.0688476563 151.1491852 10549.624023438 151.2132721 3048.6694335938 155.0716095 58276.75 157.0870972 44875.265625 163.1496735 11264.6171875 167.071579 34009.109375 179.1442719 20882.3828125 181.1600189 16008.521484375 185.0820465 235755.25 191.1441345 17615.97265625 203.1804047 6734.9506835938 209.1549225 31715.3984375 231.7503204 3530.9196777344 257.2276611 27573.306640625 275.2380676 16649.7578125 291.2331238 3966.1518554688 301.2177124 38070.47265625 319.2279663 169123.171875 337.238678 2304141.25 338.2417908 15604.831054688 END IONS BEGIN IONS SPECTRUMID=1753 NAME=9-HETE (LMFA03060089) SMILES=C(O)(=O)CCC/C=C\C=C\C(O)C/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=53 51.6652832 1852.3946533203 56.90218353 1593.0277099609 57.03467178 9705.81640625 59.01390457 69368.890625 65.93780518 1559.8114013672 67.05550385 4261.2509765625 69.03466034 207008.25 73.87171173 1530.3862304688 74.37387848 1471.2053222656 83.05038452 2384.1674804688 83.65711975 1693.2332763672 85.02963257 3855.12109375 93.07109833 4840.0454101563 95.0502243 4361.3828125 100.3563995 1707.02734375 107.0867691 4074.1586914063 113.0974045 6716.013671875 117.0708771 2814.27734375 121.1024246 2586.6689453125 123.0816727 105163.453125 125.0608597 2348.7622070313 125.0976639 1949.5676269531 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INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=337.2384 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=66 52.89117813 1766.7384033203 57.03462601 9731.6904296875 57.07134628 1945.7979736328 58.00602341 47160.16015625 59.0138588 74340.625 60.99305725 6535.765625 62.58122253 2375.8212890625 67.05525208 3196.0854492188 69.03462219 52178.63671875 71.01390076 9280.6259765625 72.99311829 6894.1020507813 73.02952576 187099.484375 83.05033112 5759.8208007813 85.02949524 8207.5771484375 94.73234558 2535.8872070313 95.05013275 3054.8923339844 99.04547882 2603.9655761719 105.071022 2534.8103027344 107.0503159 2993.2517089844 107.1272583 1757.7739257813 109.0660019 18748.408203125 111.0453033 21535.46875 111.0815811 99791.90625 112.1443253 1843.8065185547 113.0608826 2986.9460449219 113.0972824 21875.37890625 121.0660553 4523.3530273438 123.0815811 115203.4140625 125.0970688 3268.3283691406 127.0764999 551274.5 127.1127472 8954.2412109375 128.0800171 2573.9626464844 129.0921783 4180.4887695313 137.0609436 4895.0263671875 137.1335297 3396.1540527344 139.0765686 35322.890625 141.0921478 132962.203125 149.0606232 3145.3100585938 149.1336212 2832.8618164063 151.1491852 6445.4921875 155.0714417 70979.984375 157.0870667 54778.359375 163.1493378 13360.493164062 167.0714874 44024.10546875 171.1029358 2242.45703125 173.133194 3497.0739746094 177.9212189 1818.5718994141 179.1443939 20088.46875 181.1596985 10627.223632812 185.081955 243499.625 191.1440735 17178.13671875 203.1804352 5695.3344726563 209.1548309 40499.69140625 221.190155 2201.5954589844 229.1964417 3472.1535644531 257.2277222 36211.67578125 273.2224731 2796.5131835938 275.2381897 20637.142578125 288.6588745 2011.5866699219 288.7210083 1888.1644287109 291.2328796 4681.0571289063 293.3096619 1998.6647949219 301.2177124 38300.25 319.2279358 186552.15625 337.2385864 998467.5625 338.2420959 11711.8984375 END IONS BEGIN IONS SPECTRUMID=1749 NAME=8,9-DiHETE (LMFA03060076) SMILES=C(CCC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b4-3-,7-6-,12-9-,13-10- ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=60 50.84416199 3330.3337402344 54.50374603 4849.6245117188 56.06579971 3812.6413574219 57.0345993 9449.23828125 58.00604248 45673.640625 59.01386642 54149.671875 60.99311447 6663.1259765625 67.05529785 4800.84375 69.03459167 43546.89453125 71.01386261 12248.509765625 72.9930954 8756.08203125 73.02950287 271300.78125 83.05026245 8696.8037109375 85.02952576 7433.986328125 95.05019379 4333.7548828125 95.08673096 7555.2641601563 96.47060394 4443.716796875 107.050087 4409.1235351563 107.0865021 5495.8544921875 109.0659332 19874.986328125 111.0451202 27632.97265625 111.081604 134628.53125 113.0973434 30870.330078125 121.0658798 13438.826171875 121.1022415 28080.9765625 123.0815811 147252.671875 125.0970535 4382.408203125 125.8399277 4339.490234375 127.0764694 654543.5 129.0922546 6323.7529296875 135.1177521 11977.147460938 139.0764618 39708.5625 141.0921326 151453.921875 147.1177063 7408.6811523438 149.1223145 4516.62109375 149.1335602 124708.6875 155.0713196 127386.9140625 155.1079254 4411.7084960938 157.0868988 76657.2265625 157.4035034 3721.2619628906 161.1333923 23470.72265625 167.0711975 59121.83203125 172.3231812 4832.1157226563 177.1283569 11523.373046875 177.8918152 4753.8720703125 179.1440887 17380.90234375 185.0818939 491663.21875 189.1286469 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66713.6640625 141.0922852 184341.546875 145.1039734 3318.1818847656 149.0609131 5585.853515625 149.1336975 148537.625 155.0715179 130623.8828125 155.0795441 4344.2724609375 157.0794067 7187.6059570313 157.0871582 101487.546875 161.1336517 24430.41015625 163.1494446 5267.6689453125 167.0715179 57325.609375 171.1026306 4393.6435546875 177.1286621 15416.989257812 179.1442261 21878.361328125 179.3069153 3937.1633300781 185.082077 463032.875 189.1286774 18445.0390625 190.1358185 20008.572265625 197.1174927 4243.4096679688 201.1649933 12905.72265625 205.6040649 3216.4567871094 207.1393738 15738.165039062 214.989151 3241.5017089844 221.1068115 3709.7019042969 227.1806793 4694.9921875 255.2118378 56550.21875 273.2229309 18082.64453125 289.2175293 6466.755859375 299.2019348 45500.25 317.2125244 203242.0625 335.223175 1020882.875 336.2259216 4889.1791992188 END IONS BEGIN IONS SPECTRUMID=1768 NAME=TXB2-d4 (LMFA03030010) SMILES=C(O)(=O)CC([2H])([2H])C([2H])([2H])/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC FORMULA=C20H30D4O6 INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=373.2534 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=44 50.05730057 1530.3001708984 56.08782959 1587.0125732422 56.50011063 1533.9934082031 65.63632202 1418.2852783203 69.03460693 2760.7185058594 71.1932373 1587.8961181641 77.75809479 1806.0047607422 90.90882874 1516.7918701172 92.65904999 1511.94140625 97.6018219 1592.1608886719 101.0909348 2091.9880371094 106.5690918 1778.1708984375 114.4933319 1493.2905273438 129.122467 13299.91015625 135.1842804 1746.3315429688 140.3024292 1466.3321533203 143.1509552 1665.5103759766 145.1170044 1973.9559326172 155.1016083 2337.1022949219 155.1380615 12417.13671875 171.1330414 5997.7397460938 172.1056976 1574.4422607422 173.1121979 584324.875 174.1171875 2105.9797363281 174.9563751 2393.2692871094 181.1173401 19841.86328125 195.1329193 4464.3276367188 199.1278534 318693.53125 223.1278534 2398.8435058594 267.2265015 2462.4604492188 283.2221069 3430.3251953125 293.2061768 31970.759765625 298.7782898 1694.6357421875 303.3234863 1581.5538330078 311.2173157 16327.37109375 319.2226562 5797.8452148438 329.2275085 25757.09765625 337.2330627 5435.6728515625 344.7839661 2614.1696777344 355.2416992 2197.44921875 362.388855 1457.2595214844 373.2236328 2696.1801757813 373.2523499 34650.12109375 387.0519409 1635.3797607422 END IONS BEGIN IONS SPECTRUMID=1751 NAME=8S,9R-EpETrE (LMFA03080019) SMILES=C([C@H]1O[C@H]1C/C=C\CCCC(=O)O)/C=C\C/C=C\CCCCC FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-/t18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=68 57.03465652 4960.9409179688 58.55664444 1538.4759521484 59.01200867 3015.2788085938 59.0138855 53711.28125 67.055336 2504.1904296875 69.03462982 134058.703125 71.01392365 3497.1330566406 78.12880707 1648.65625 83.05027008 2624.5385742188 85.99320221 1642.1081542969 87.87997437 1426.6309814453 93.07082367 2170.4262695313 95.05015564 1653.8029785156 100.8567963 1577.9422607422 107.0866928 3191.6086425781 109.0659714 8254.076171875 109.6180267 1473.0021972656 111.0454178 2271.9636230469 111.0818481 7490.7954101563 112.9150848 1472.6263427734 113.0970306 1986.5921630859 117.0712967 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5893.8564453125 233.9483337 1466.9044189453 255.7159119 1493.8735351563 257.2275085 42238.24609375 264.0195312 1613.5690917969 274.9962158 1639.2972412109 275.238739 13460.6328125 291.2331543 3748.7885742188 301.2175903 32496.515625 307.6741943 1630.228515625 319.2281799 69526.2734375 END IONS BEGIN IONS SPECTRUMID=1754 NAME=(+/-)11,12-DiHETrE-d11 (LMFA03050033) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C(O)C(O)C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H23D11O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=348.3075 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=49 57.03462219 7218.6235351563 58.00601578 179872.546875 59.01387405 53650.66796875 73.02953339 103685.921875 74.03578949 9786.5234375 74.36954498 4941.8056640625 85.02959442 8431.5302734375 97.06576538 8171.6518554688 107.0505676 7326.9272460938 107.0866013 8648.51171875 112.1023331 5202.966796875 116.1631775 5343.6767578125 125.0608292 23652.076171875 145.1024475 11692.39453125 149.0972443 69788.3046875 150.1817932 6126.4223632813 151.1128998 12005.123046875 152.1976624 10761.205078125 153.12854 9449.4560546875 156.3078613 6023.7172851563 161.1756592 13520.478515625 162.1816101 24730.4375 163.112915 92674.703125 164.1978302 6950.7348632813 167.1077576 1967841.625 168.1110992 32268.09375 169.1237793 9076.017578125 179.107666 80555.8125 179.1858521 8455.91015625 180.116272 5659.7514648438 180.1925201 386919.65625 181.1234436 48873.4453125 189.0914001 7407.5947265625 197.1068115 9965.751953125 197.1183319 193678.90625 207.1025391 35338.10546875 208.1104889 77525.5859375 214.249054 11344.139648438 225.1132965 37461.08984375 268.2963867 39464.23828125 286.3066711 24698.974609375 312.2861328 52802.3203125 318.4750977 5240.5234375 330.2712097 7014.525390625 330.296936 245604.96875 348.3059082 4362536.5 349.309082 24729.322265625 361.1560974 7357.8671875 367.7398376 5568.8100585938 END IONS BEGIN IONS SPECTRUMID=1755 NAME=(+/-)11,12-DiHETrE-d11 (LMFA03050033) SMILES=C(/C=C\C/C=C\CCCC(=O)O)C(O)C(O)C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H23D11O4 INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 ADDUCT=[M-H]- PEPMASS=348.3075 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=61 55.20394135 3437.9677734375 57.03459549 7622.490234375 58.00605011 240627.15625 59.01387787 94304.8515625 59.01539993 2583.7556152344 60.15526962 3831.5087890625 60.45924377 3501.5017089844 64.34619904 3357.9755859375 69.03456879 7378.5561523438 69.60800934 3518.8210449219 71.01390839 8612.76953125 73.02953339 145991.984375 73.22968292 3739.7080078125 74.0358429 7181.4125976563 83.03619385 3814.7727050781 84.02178192 4915.2075195313 85.02951813 13849.375976562 95.05049896 8305.3740234375 97.06574249 9163.8349609375 107.0502548 6684.7524414063 107.086731 7099.5346679688 109.0661392 7631.0893554688 111.0451584 4125.6318359375 125.0610046 29094.193359375 127.0764694 4066.2272949219 135.1183929 8882.2265625 136.9720154 3445.7758789063 145.1023407 9801.7392578125 149.0972595 94272.171875 150.1819916 7752.875 151.1129608 13861.7421875 152.1977997 10844.090820312 153.1286926 10024.49609375 161.0969849 3484.8193359375 161.1757202 11284.403320312 162.1820374 25305.853515625 163.112915 87157 165.0923004 4244.607421875 167.1078186 2002442.25 168.1112518 33777.53515625 169.1234894 14663.796875 178.2133789 4794.4248046875 179.1078949 69876.7109375 179.1861877 10137.694335938 180.1156158 5347.3110351563 180.1925201 354327.71875 181.1233978 48966.171875 189.0921936 8105.0327148438 197.1184692 178860.0625 207.1029358 40116.70703125 208.1106873 64040.6796875 214.2495728 6525.7109375 225.1132812 36785.59375 263.9072876 3760.4943847656 268.2967529 34640.19140625 286.3065796 30472.08984375 302.3017273 4108.4643554688 312.2862244 40464.69140625 330.2971191 180995.3125 348.3061218 1630603.125 349.3090515 7126.6293945313 END IONS BEGIN IONS SPECTRUMID=1758 NAME=(+/-)14,15-DiHETrE-d11 (LMFA03050034) SMILES=C(/C=C\C/C=C\CCCC(=O)O)/C=C\CC(O)C(O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H23D11O4 INCHI=InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-/i1D3,2D2,3D2,12D2,15D2 ADDUCT=[M-H]- PEPMASS=348.3075 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=45 57.31518555 2213.359375 58.75105667 2066.400390625 59.01384354 25076.15625 72.93712616 2391.9133300781 73.02953339 2409.8200683594 80.78723907 1792.1881103516 83.05023956 3821.0710449219 90.09486389 2055.9055175781 109.1022339 4945.095703125 109.14431 38507.73046875 112.1664047 3209.5710449219 121.1023636 5580.8046875 123.1598969 3349.546875 124.166214 6562.5073242188 135.118042 5070.28125 136.5401611 2563.1989746094 137.139389 7106.3530273438 138.4090881 2044.01953125 139.1548462 7588.203125 140.1611938 169729.59375 147.1175385 2066.4538574219 150.1814117 2117.4672851563 154.1768951 10675.268554688 163.149292 29656.13671875 175.1493988 15182.536132812 177.433075 2686.7578125 189.128479 11167.666015625 193.1231689 2841.4370117188 205.1237183 3868.5910644531 207.1390076 714096.125 208.1421509 18931.359375 209.1553345 5450.169921875 214.2496796 4620.9916992188 219.1391144 36423.84765625 233.0303802 2079.7998046875 237.1497345 43582.79296875 268.2966919 27532.634765625 286.3065186 4896.9833984375 309.5600891 1974.6938476563 312.2867737 35832.08203125 330.2969971 94646.3671875 346.2906189 3541.3615722656 347.9499817 2099.5588378906 348.3058167 1534237.75 349.3096924 7550.9150390625 END IONS BEGIN IONS SPECTRUMID=1759 NAME=(+/-)14,15-DiHETrE-d11 (LMFA03050034) SMILES=C(/C=C\C/C=C\CCCC(=O)O)/C=C\CC(O)C(O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H23D11O4 INCHI=InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-/i1D3,2D2,3D2,12D2,15D2 ADDUCT=[M-H]- PEPMASS=348.3075 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=63 51.9276886 2084.0847167969 57.03459549 2856.3759765625 58.00606155 12094.291015625 59.01385498 58391.1953125 65.16737366 1864.0826416016 71.01391602 3074.3415527344 73.02959442 4443.5288085938 81.07084656 1718.2529296875 83.05028534 8726.935546875 97.06591797 3119.3793945313 107.0865936 2617.2849121094 109.1023102 3797.029296875 109.1443863 76048.1953125 112.16642 3834.4057617188 120.1379547 2005.5861816406 121.1024551 6680.0966796875 122.1536636 2373.181640625 123.1599884 5665.2373046875 124.1662064 10393.71484375 127.1223526 2418.6452636719 130.6744537 1679.0676269531 130.7723541 1755.1585693359 135.1181488 11475.904296875 136.0843658 1625.0384521484 137.1394348 11187.984375 139.1546478 7931.0200195313 140.1612244 240453.953125 141.0918732 1800.0240478516 141.9769745 1357.6176757813 143.4407349 1629.189453125 150.1817322 3975.0649414063 150.2876282 1698.9638671875 154.1768646 12858.807617188 163.1492004 40343.84375 164.4600372 1657.8658447266 167.1072693 1752.9566650391 175.1493378 16251.712890625 177.0921326 2509.7094726563 181.1238708 2729.2158203125 189.128418 20175.166015625 191.1078491 2072.9904785156 193.1232452 2195.0078125 193.1596832 2441.1218261719 205.1236115 8567.1923828125 207.1390533 840157.8125 208.1425781 21377.189453125 209.1545563 4394.8764648438 214.249649 5157.412109375 219.1390686 36444.6015625 222.1608582 1767.0893554688 237.149704 49574.28515625 246.0568542 1568.0843505859 253.3772736 1713.966796875 267.2905579 1834.3034667969 268.2966003 25833.427734375 286.3070374 6456.1313476563 302.3019714 4008.6818847656 311.2810059 2931.8916015625 312.2864685 39359.52734375 330.296936 91423.0546875 346.289978 4064.8017578125 348.3060303 603224.6875 349.3092041 2726.6672363281 END IONS BEGIN IONS SPECTRUMID=1760 NAME=(+/-)14,15-DiHETrE-d11 (LMFA03050034) SMILES=C(/C=C\C/C=C\CCCC(=O)O)/C=C\CC(O)C(O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] FORMULA=C20H23D11O4 INCHI=InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-/i1D3,2D2,3D2,12D2,15D2 ADDUCT=[M-H]- PEPMASS=348.3075 COLLISION_ENERGY=30,40,50 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=65 58.00609207 17772.9296875 59.01387405 94704.1953125 60.05345535 2200.654296875 60.31827164 1795.4196777344 60.73234177 1800.2757568359 63.27837753 1402.4819335938 71.01392365 4530.3198242188 73.02952576 8960.1845703125 79.69493866 1454.0300292969 83.05031586 12201.216796875 83.35774994 1761.9139404297 87.04535675 1684.3317871094 93.07108307 3082.0559082031 97.06590271 3102.8647460938 101.9301224 1873.72265625 106.1224594 3015.0397949219 107.0868835 1522.3034667969 108.1381454 4475.9809570313 109.1023102 4359.6411132813 109.1444092 108686.5234375 112.1664047 5240.6875 120.1385727 2326.2119140625 120.9826813 1897.3629150391 121.102478 5696.7705078125 122.1537781 2352.3486328125 123.1601868 6356.3784179688 124.1663361 10344.23046875 133.1023712 4092.8034667969 135.1181488 16834.2421875 137.1394043 13528.522460938 139.1548462 10383.8671875 140.1612854 242516.828125 147.1183167 1642.0678710938 150.1820374 5442.5361328125 153.0926971 2762.4848632813 153.1708221 2336.6440429688 154.1771851 14619.962890625 163.149353 45190.8125 171.1183167 2201.4895019531 175.1494904 14204.864257812 177.0924988 2380.376953125 181.1236267 3983.0307617188 187.1134644 2486.6489257813 189.1285858 25342.0859375 191.1086426 2672.0849609375 192.9393616 1530.0598144531 193.1238556 2585.8132324219 193.1595917 4304.408203125 205.1238251 10062.504882812 207.1391602 752198.4375 208.1428375 21809.12890625 209.1551056 4978.4887695313 214.2498322 4506.9321289063 219.1391449 28482.525390625 222.1611633 3175.8684082031 237.1498108 41184.4296875 267.2914124 1786.0806884766 268.296814 26462.232421875 286.3076782 5248.447265625 302.3031311 4252.2856445313 311.2811279 1864.3703613281 312.2865601 30885.533203125 330.2971802 58020.8984375 346.2917175 4092.4826660156 348.3065796 241002.671875 END IONS BEGIN IONS SPECTRUMID=1762 NAME=PGB2-d4 (LMFA03010251) SMILES=C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H26D4O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=337.2322 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=54 57.03468323 4812.2250976563 59.01394653 3613.7734375 60.02014923 5450.279296875 62.2766304 1604.6138916016 62.33231354 1650.6099853516 67.42514038 1637.5963134766 67.87412262 1538.9602050781 69.89685822 1658.7009277344 87.2327652 1665.4770507813 105.1839066 1547.4700927734 108.0568619 2109.2866210938 109.0659637 5206.5317382813 110.0723419 14581.76953125 111.0783234 10572.849609375 111.0825043 1481.5721435547 113.0973358 76827.46875 122.072464 2186.87109375 123.0782242 3395.2836914063 124.0876465 1878.4161376953 135.1307526 1441.6108398438 138.1035461 2047.5404052734 163.1128387 3581.4541015625 167.1382141 16984.08984375 169.1166229 1798.4328613281 178.1323242 1866.6434326172 179.1381378 96843.640625 179.5793457 1602.1970214844 179.6220245 1715.7379150391 187.1278839 8482.7900390625 189.1436005 5387.9692382813 193.1532898 8007.5361328125 195.1694336 14949.649414062 199.1279755 4485.3369140625 204.1157227 14747.307617188 206.1313782 22153.39453125 211.128006 52477.3203125 212.3935089 1722.7414550781 213.1436005 8627.8037109375 221.1488495 10816.596679688 223.1278229 17550.59375 225.1438446 7773.412109375 236.1769714 1752.0498046875 237.1437836 3480.0297851563 237.1838074 2092.4340820313 239.1593475 110862.28125 243.1906128 3780.7583007813 275.2319031 24493.533203125 293.2427063 9258.0244140625 295.2220764 3324.5537109375 301.2119141 4399.4384765625 319.1969299 2974.33203125 319.2218628 86695.2890625 337.2326355 813079.25 338.2351685 3044.6076660156 END IONS BEGIN IONS SPECTRUMID=1764 NAME=PGD2-d4 (LMFA03010007) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H28D4O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=355.2428 COLLISION_ENERGY=30,40,50 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=48 59.01384735 13666.6953125 60.02020645 5465.2260742188 78.58718872 1431.6196289063 83.85663605 1466.7652587891 93.26389313 1378.8514404297 95.05028534 3282.3349609375 96.05652618 2508.3547363281 97.06282043 2426.55078125 98.65171814 1691.0305175781 103.5968552 1371.7277832031 106.0421448 2191.0476074219 107.0497742 1641.5623779297 108.0559769 1398.0989990234 121.0659332 11227.899414062 122.0722504 4621.0981445313 123.0788574 1798.7628173828 136.0879517 2774.3845214844 137.0941467 3533.1518554688 160.0866547 2145.2023925781 161.0930786 5928.6689453125 163.1094818 9446.560546875 164.1147003 2476.1013183594 174.1368103 1922.037109375 175.8612976 2042.7073974609 177.1227264 1941.4448242188 178.1302338 2504.2453613281 179.1384888 2014.5854492188 191.1378632 5682.9345703125 193.1536255 200923.71875 194.1570587 1771.3005371094 203.1443176 21313.9921875 204.1502686 2910.8579101563 218.1663361 4589.6669921875 219.1328735 3348.677734375 219.1721954 2871.7485351563 221.1123199 2294.75 231.136795 1495.2052001953 235.1278534 4149.53515625 237.1435394 42275.31640625 239.1580658 2068.2778320313 245.187561 5154.4521484375 275.2319031 201637.421875 301.2114258 5400.0166015625 301.464325 1554.9791259766 307.2962646 1524.1541748047 312.2047119 1624.6190185547 319.2217102 45503.02734375 337.2333069 3491.849609375 END IONS BEGIN IONS SPECTRUMID=1765 NAME=PGF2alpha-d4 (LMFA03010006) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H30D4O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=357.2585 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=68 51.6210556 6309.2612304688 54.04498672 5578.1196289063 59.01395416 25299.912109375 60.02028275 15904.814453125 69.89661407 5051.3979492188 71.01398468 23037.095703125 83.05043793 11444.9609375 85.82979584 6402.4306640625 96.58893585 5708.7329101563 99.08161163 12502.737304688 100.7896347 6003.60546875 107.5056915 5052.7954101563 112.0880203 16825.689453125 113.0978775 12149.975585938 128.0796509 8680.734375 138.1031189 6433.173828125 150.1376953 5735.9287109375 150.3877258 5690.5541992188 168.1477966 6995.8076171875 169.1537323 62363.27734375 170.085495 5768.7626953125 175.1278687 86884.2578125 176.152832 8589.033203125 177.1585693 15436.364257812 185.1484222 45134.32421875 187.1277618 6598.2524414063 194.1657257 23843.462890625 195.1331329 17826.89453125 195.1714783 29885.740234375 197.1485596 160538.078125 211.1643219 9480.5048828125 212.1768646 12444.018554688 213.1435242 119111.203125 213.1833191 15759.221679688 215.5445251 5417.8500976563 220.143158 10326.544921875 220.1817932 9492.072265625 221.1483459 39450.12109375 221.1878967 6491.5668945313 223.1645508 12993.420898438 225.1439362 32151.93359375 232.215332 13181.176757812 239.1593018 78718.7578125 250.2258301 20626.67578125 251.2320557 118257.046875 257.1706848 5332.4965820313 258.2304993 5635.0390625 259.2373657 23283.63671875 267.227417 52985.1484375 269.2427368 23874.931640625 273.7075195 4986.7944335938 276.2414856 9385.7568359375 277.2114258 8475.1083984375 277.2478027 53129.31640625 285.2363586 29852.03125 293.2425842 9214.294921875 294.2154236 12342.306640625 295.2219849 297022.75 303.2271118 70555.671875 312.2261353 42362.703125 313.2325134 804347.5625 320.2316589 11161.067382812 321.2373962 116033.2734375 329.2361755 6801.6215820313 339.2468262 178728.0625 357.2571106 5012057 358.2613525 28067.443359375 366.9442749 5926.7553710938 END IONS BEGIN IONS SPECTRUMID=1767 NAME=PGF2alpha-d4 (LMFA03010006) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O FORMULA=C20H30D4O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/i5D2,8D2 ADDUCT=[M-H]- PEPMASS=357.2585 COLLISION_ENERGY=35,45,55 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=149 57.0345993 11936.072265625 58.04083252 7706.0771484375 59.01388168 136365.53125 60.02014542 84666.8515625 65.03981018 5886.3237304688 67.87789154 3322.3903808594 69.03469849 6167.8837890625 69.06801605 4844.1479492188 70.04089355 29240.830078125 70.07420349 9531.2822265625 71.01390076 50843.96875 71.04722595 33925.1875 71.0496521 5622.0131835938 72.05656433 5712.1318359375 73.02645874 11848.494140625 81.00284576 3214.9035644531 81.03466034 10040.465820312 83.05027771 116587.609375 84.05661774 17493.671875 85.06277466 4690.716796875 85.06580353 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205.1593323 3908.1818847656 211.1641998 13092.24609375 212.1369324 9106.1875 212.1770325 15489.201171875 213.1436005 199021.09375 213.1830139 9086.037109375 215.1589813 16750.087890625 220.1425781 8262.2802734375 220.1815491 12180.392578125 221.1485138 52641.75390625 221.1881866 27323.54296875 223.1640778 13322.1875 225.1438293 32860.2734375 231.2076111 4568.30078125 232.2149963 20561.341796875 233.2213745 39680.3515625 238.1926117 4040.892578125 239.1450806 5457.236328125 239.1591949 66991.140625 239.1989288 8922.169921875 239.2320862 7222.1743164063 242.1460571 5529.6357421875 247.204071 5494.6147460938 248.2103729 5136.080078125 249.217041 12736.984375 250.2257996 49058.2421875 251.2320099 280114.6875 258.2304382 15192.811523438 259.2372437 44133.4921875 265.2115784 7768.5737304688 266.2216187 8034.3286132813 267.2269897 128540.8984375 269.2426453 20409.623046875 275.2322998 4711.3735351563 276.2053223 7849.0434570313 276.2409973 12046.3359375 277.2116394 40942.7734375 277.2473755 71956.3515625 283.2221985 4699.2900390625 285.2373352 51575.19921875 293.2084961 3309.3549804688 293.2427063 14446.7265625 294.2159119 28997.12109375 295.2218323 359426.40625 295.2562866 9705.2353515625 302.2213745 8912.3515625 303.2272034 60536.85546875 312.2265625 39069.80078125 313.2324524 662493.1875 320.2311401 9906.076171875 321.2375793 71496.1953125 339.2468872 72177.265625 357.2575989 426456.125 358.2618408 4861.2431640625 END IONS BEGIN IONS SPECTRUMID=1867 NAME=PGF2alpha (LMFA03010002) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=45,55,65 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=382 50.01847028 57.1086120605 50.14489058 49.2805786133 50.23208123 53.1698455811 50.2721803 50.6966781616 50.84619551 50.1219863892 51.58236995 53.5982246399 51.75821519 56.4262657166 51.76113575 49.5928153992 51.76298184 52.8616676331 51.78039426 55.7231941223 51.97820666 49.9235496521 52.20661899 48.1066818237 52.35165698 48.9363174438 52.56602378 47.3998985291 52.73918457 47.1031341553 52.95691775 58.0717964172 53.03336035 57.3707275391 53.10973334 51.0652809143 53.47114992 47.9060630798 53.57444635 57.1175079346 53.82870084 56.7999305725 54.32264357 48.6489105225 54.34662532 53.3963432312 54.58948513 54.2266235352 54.82482872 49.266166687 54.89379161 53.8133583069 55.15144917 60.0060157776 55.3941229 56.4906044006 55.39850226 49.2923126221 55.67013004 50.0093917847 55.69021891 49.365032196 55.93802495 57.6472625732 56.18166384 49.0310821533 57.03464077 209.3948974609 57.29716525 60.3747596741 57.63032965 45.9354400635 58.01310536 51.4031829834 58.21484973 51.8422775269 58.46625098 51.5807762146 58.62933358 50.3936386108 58.65196395 49.081993103 59.01391689 3682.8552246094 59.63229771 51.4573554993 59.657525 51.0552597046 59.80920097 55.0437316895 59.91862659 52.5015335083 60.03863331 49.5868339539 60.05175685 52.0345649719 60.06643758 54.7405395508 60.16610145 49.7777786255 60.74244431 59.2836685181 61.12393312 50.1899299622 61.27722789 45.9066467285 61.30081522 47.3450698853 61.49316917 46.779624939 62.01078833 45.8814125061 62.92959304 47.3298797607 63.192239 56.2598381042 63.22158799 50.5391311646 63.33526569 48.7301330566 63.36422565 47.4169883728 63.8876693 50.8286132813 64.15848974 60.5945320129 64.64636135 49.9601020813 64.81917893 49.109172821 65.60086289 52.8286895752 65.60377269 53.5394363403 65.64371588 50.1098594666 66.23347556 50.8121948242 66.41180364 58.2833976746 66.70814939 50.2936706543 66.75455975 51.9083557129 66.91658201 50.6399841309 67.05546358 50.3913764954 67.10068597 48.1722259521 67.87871966 57.3489685059 68.20323158 48.462387085 68.21508882 57.2607460022 68.37301418 60.1277923584 68.42990327 49.2885971069 69.03471154 1309.4322509766 69.13233007 51.5345039368 69.27532494 49.2515258789 69.39667685 49.1132621765 69.73956954 57.8095664978 69.91137875 48.415687561 69.92378146 51.1082038879 70.10755508 48.1690063477 70.18497705 59.7046928406 70.6912267 50.4262313843 71.013929 1254.4073486328 71.05039233 60.8025970459 71.24322999 52.8235168457 71.52305205 53.366519928 71.72243498 50.263835907 72.67580099 54.7915344238 73.03195182 53.0334777832 73.48628244 48.7613143921 73.53067092 53.9824066162 73.6620078 53.3871688843 74.68389977 48.1938476563 75.00496288 49.5230369568 75.65503677 54.6405220032 75.69129829 47.107711792 75.80562229 51.4341087341 75.84804719 54.1206855774 75.91313311 57.1632881165 76.3405907 47.8317260742 76.68347495 57.3385429382 77.44025836 47.5830116272 77.5400959 56.3975257874 77.75537612 50.7371253967 79.6851354 50.1051597595 80.17409885 50.0368804932 81.00836932 47.7943725586 81.03463656 68.7134246826 81.6937686 50.9111671448 82.01058086 53.7094917297 82.33163502 50.0232048035 82.39575562 52.2009162903 83.05031884 3490.9011230469 83.12071105 52.5663146973 83.79220869 57.3899002075 84.85990464 44.2391662598 85.06602801 58.4218025208 85.24739146 43.8900299072 85.28474028 48.9982833862 85.48749916 51.0032234192 85.83922997 54.6837081909 86.88502444 54.2914237976 86.92254159 49.8744277954 87.11696747 50.2976989746 87.34089943 52.3571662903 87.39590345 48.2836036682 87.46259257 44.9329147339 87.58805754 64.5607681274 87.6081354 45.0291748047 87.90959894 49.9854164124 87.93728934 47.7981491089 88.0974487 54.4895362854 88.15384908 56.9420471191 89.05323384 44.6082878113 89.07002337 51.5986442566 89.78467007 54.1010818481 90.08770864 52.0661048889 90.14786744 46.2361869812 90.45020068 47.4816398621 90.85811078 55.6187744141 91.17487313 46.6182937622 91.21954157 53.3281021118 91.3296465 55.477268219 91.41678781 45.4621162415 91.9344602 50.8947906494 91.99040793 52.0230522156 92.43887318 47.4713249207 92.72146432 49.8008155823 92.82716402 53.717792511 92.91316925 51.4026412964 92.95162492 51.1306343079 93.2667149 49.2117652893 93.64339689 50.859588623 94.02611032 55.0306015015 94.24206131 51.2750549316 94.33776294 49.1213264465 95.05036738 59.8669776917 95.6576228 54.370716095 96.01373226 50.0389823914 96.38549162 57.0083389282 96.93268128 47.2831878662 97.06607074 527.7619018555 97.07911371 52.3678131104 97.58756303 56.0802955627 97.62692682 47.9919929504 98.52370532 49.268901825 98.93056455 43.6054420471 99.0816677 692.6657714844 99.45896351 44.1031646729 99.8032752 58.6595420837 100.1699017 49.6366539001 100.3013647 51.3615150452 100.4541508 43.5745353699 100.5648228 47.4455413818 100.5730001 54.5012741089 100.6452887 46.0672492981 100.9451379 64.7040557861 101.0149289 46.6644325256 101.0207228 55.2182235718 101.0875254 50.1293907166 101.1613528 53.2071037292 101.1734171 59.0050125122 101.7293076 60.5946235657 101.7821945 52.9935073853 102.3641802 52.5671730042 102.4221563 49.2620849609 103.1628813 50.969039917 104.030627 48.6768913269 104.8151763 53.9961700439 105.0998947 48.064781189 105.5405568 51.9900817871 106.0426014 59.4631195068 106.2803428 55.8671875 107.1246375 50.4713058472 107.6317097 84.8709487915 107.6934043 53.0206794739 108.2968045 49.6531448364 109.0660251 54.7357902527 109.5903696 50.9328231812 109.7142591 61.5260047913 110.5169739 54.0883483887 110.7651639 66.5260543823 110.9250433 55.1285705566 111.0817638 1687.4506835938 112.725526 54.0652732849 112.865348 55.8273658752 113.0974231 1083.2512207031 113.6639545 46.7952880859 114.5921491 58.3114624023 114.8228848 52.3500061035 114.8856552 47.4485855103 115.9846285 51.623550415 116.5045557 55.0731773376 117.2369712 57.1969909668 118.5123979 51.5197219849 119.1201557 49.1381416321 120.0761918 57.4819641113 123.0868738 50.558177948 124.2228478 52.3079986572 124.2959167 51.7730369568 124.3362892 56.3966445923 124.3965479 46.9631118774 125.325522 54.6180992126 128.5030286 53.2530822754 132.4901536 50.5753173828 133.314286 49.3996620178 133.3584751 61.2708053589 135.7239287 47.8097610474 137.0973815 374.7853088379 139.1129321 221.073348999 140.1127821 51.2984962463 140.6111525 45.1831703186 142.30487 49.1132316589 144.3598004 47.9028320313 145.008548 51.0790557861 145.1546358 53.5739784241 146.5988103 57.7971687317 147.1180861 171.3525238037 147.3617339 54.2159996033 147.541085 58.1806755066 148.3709513 48.0103721619 149.4770792 47.7235717773 149.5630672 56.5927238464 150.5571659 54.8679122925 150.6394624 55.5610198975 151.0263418 47.9162788391 151.9660364 51.8579444885 155.7145262 62.3466529846 156.0537419 51.4175224304 157.0475561 50.7998123169 160.2876197 46.8573684692 160.5080738 51.8503303528 162.6960175 46.9019470215 162.8157968 48.9789466858 163.1132479 182.8103790283 165.1287163 3819.5148925781 165.8673404 49.1931915283 165.915076 69.0420913696 167.1440861 123.1621322632 167.2684508 52.9414520264 170.6142631 49.8458137512 171.1029699 1860.8015136719 172.0638408 50.7529373169 173.1337621 215.0117950439 174.7356076 49.4669952393 175.719891 64.7454223633 175.8567335 48.3097724915 177.3232557 49.6493186951 177.8570203 51.2849388123 177.9637271 66.8019332886 180.1156415 202.1907501221 180.5644078 54.9082603455 180.6431883 55.1796035767 181.1238509 1241.2908935547 183.1034946 64.0135955811 183.1213685 53.3889465332 183.1396746 53.4312133789 184.6633423 46.5950508118 184.6801246 46.6679229736 189.0346682 58.6456489563 191.1078462 421.0887451172 191.1444357 62.0796508789 191.8473772 51.3370666504 193.1235343 6660.9897460938 193.1600272 2120.8071289063 194.1402998 48.3567962646 195.232632 49.8216590881 199.4155066 51.4955749512 202.5368827 49.8462524414 205.1819112 47.6307563782 205.4968159 57.6299324036 206.8026722 52.8666038513 209.118509 1161.6204833984 210.3996434 56.179397583 211.1338761 188.0625915527 211.1711551 117.1693954468 213.2987865 58.2967720032 213.5077488 48.2084846497 213.9577737 49.2409172058 215.3624142 60.1218109131 216.0701113 51.4056129456 216.6413 58.4667549133 218.6280692 48.7178955078 219.1757819 190.3704681396 219.5098882 54.6107711792 220.6089562 52.7585411072 221.5392692 56.0344390869 225.9299214 49.3740081787 227.1331648 54.1630134583 229.1964328 560.1069335938 237.7383735 47.5859718323 239.0994022 65.0441894531 243.3727901 53.443397522 245.1900456 57.5667228699 246.2075575 48.7311706543 247.2071375 3169.158203125 247.6468662 51.822052002 247.9923447 70.1437606812 251.7206231 60.4096488953 252.3529413 64.5176849365 255.2124155 199.6777954102 258.297995 51.6094093323 259.3482226 48.6939086914 259.9665144 54.5044555664 263.2022303 1086.9632568359 263.3266744 50.5318031311 264.7355442 48.6429862976 265.6817513 57.3607063293 266.4144951 52.0547714233 268.2875477 55.2171707153 268.4321357 54.2565383911 270.351684 55.9390106201 270.410446 55.6550521851 271.7309803 55.7416725159 271.8892452 50.0260391235 273.1868195 59.3473510742 273.2236112 118.7520751953 275.9090212 53.5573577881 278.7051731 58.8541717529 278.8819466 48.8105545044 280.5983566 55.0338897705 281.0077033 49.9179840088 281.21385 129.6504211426 282.8001581 58.0442199707 285.9207744 51.6743087769 291.1972165 1802.7163085938 293.5453346 48.2174911499 296.5928097 62.5344238281 299.6070257 50.1048126221 302.8488037 50.3292617798 304.4690793 53.9204521179 305.9025529 47.5282058716 306.3039108 50.3030471802 306.6684405 54.7504577637 309.2078149 1636.4306640625 314.8051005 57.4971427917 318.1546841 50.2933959961 319.0008594 52.1835632324 320.7694368 51.9503288269 321.9949839 49.1955223083 322.4968832 60.4215126038 328.0634077 51.0262870789 328.1569544 53.5276985168 335.4506085 47.8577346802 336.6589001 54.0386009216 339.3812183 57.43932724 341.5157043 48.0059432983 342.6674119 54.7882728577 347.9032454 53.3948707581 353.7060136 51.1545295715 362.1059593 57.1632537842 362.7284069 47.1551856995 363.4955399 58.7523956299 377.1311379 49.1673851013 END IONS BEGIN IONS SPECTRUMID=1769 NAME=15S-HEPE-d5 (LMFA03070062) SMILES=C(/C/C=C\C=C\[C@@H](O)C/C=C\C([2H])([2H])C([2H])([2H])[2H])=C/C/C=C\CCCC(=O)O FORMULA=C20H25D5O3 INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1/i1D3,2D2 ADDUCT=[M-H]- PEPMASS=322.2436 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=78 51.22605133 1702.7303466797 52.14779663 1696.2598876953 57.21525574 1875.1826171875 59.01391602 47758.23046875 67.05541229 3914.3347167969 69.03462219 6171.3940429688 71.01405334 2492.556640625 72.17798615 2123.4421386719 72.77960205 1669.6832275391 83.05030823 4316.2470703125 91.05570221 1671.9783935547 93.07113647 4017.2880859375 95.05053711 2192.7932128906 97.06596375 2293.0788574219 102.0972366 13110.572265625 105.0710754 2178.8103027344 107.0868073 19904.150390625 114.1340027 3004.0456542969 116.1130905 21504.732421875 117.0710144 2531.7448730469 119.0866699 4897.8818359375 121.0660629 19870.30078125 121.0971832 3405.9155273438 121.1024399 41624.34765625 126.1340561 9269.302734375 129.6952515 1723.5736083984 129.879364 3354.5102539063 131.0865936 2710.18359375 133.1024323 5595.009765625 139.1431122 1810.7066650391 140.1495361 6549.0229492188 141.0920868 2315.3208007813 142.1285095 4861.3046875 147.118042 25190.26953125 149.061142 3034.994140625 149.0979462 1886.9901123047 152.1493378 5621.744140625 154.1652069 16728.5625 161.1336212 2119.7282714844 163.0766449 6164.615234375 166.164505 3116.7883300781 167.1075287 3154.224609375 168.1809845 11657.28515625 170.7626343 1722.9543457031 174.9562531 2587.0383300781 175.1130524 2640.9860839844 175.1494446 95745.78125 177.092514 2297.6472167969 178.1646423 2825.6520996094 179.1081238 2188.4052734375 180.1803741 2484.9111328125 181.1237183 3397.5522460938 191.1080627 4618.130859375 192.1813354 2223.2553710938 193.1233978 5644.4907226563 201.1290436 5744.5444335938 203.1091766 1593.4700927734 203.133606 1307.3775634766 203.1443787 33894.85546875 205.1235962 6031.7065429688 206.1964722 40345.46484375 219.1392517 356525.1875 220.1468506 8367.7861328125 221.1549835 19256.47265625 226.1861725 5741.8842773438 229.12323 5405.8515625 232.21138 2687.27734375 247.1342468 46184.55859375 248.1256561 3987.95703125 248.1420441 91752.2421875 260.2434387 245856.125 274.2236938 2521.1967773438 278.2540894 20490.88671875 301.3097534 1846.7396240234 304.233429 252148.0625 316.1950378 1911.4552001953 322.243866 869484.375 323.247406 7216.5361328125 END IONS BEGIN IONS SPECTRUMID=1771 NAME=LTE4-d5 (LMFA03020090) SMILES=C(=O)(NC)[C@@H](N)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCC([2H])([2H])C([2H])([2H])[2H] FORMULA=C23H32D5NO5S INCHI=InChI=1S/C24H40N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22(21(27)16-15-18-23(28)29)31-19-20(25)24(30)26-2/h7-8,10-14,17,20-22,27H,3-6,9,15-16,18-19,25H2,1-2H3,(H,26,30)(H,28,29)/b8-7-,11-10-,13-12+,17-14+/t20-,21-,22+/m0/s1/i1D3,3D2 ADDUCT=[M-H]- PEPMASS=443.2633 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=59 50.06184769 1835.5246582031 57.03456116 2064.5212402344 58.99620438 2952.5495605469 59.01387787 20955.23046875 63.65671158 1803.6857910156 69.03436279 2123.9948730469 71.01389313 7393.0874023438 79.76187897 2125.3681640625 83.05039215 3380.7150878906 85.01185608 5833.3168945313 86.0247879 4095.0021972656 87.99911499 3005.7346191406 89.00675964 7207.8310546875 101.0067902 4480.3959960938 111.02742 5597.7646484375 113.0245819 3390.5756835938 113.0431747 34641.765625 115.0401382 166385.296875 120.0125275 132344.078125 121.2853546 1758.7115478516 124.0352173 3997.494140625 129.0379486 15812.612304688 129.0558777 3580.1853027344 143.0182953 2168.2165527344 159.3081665 1995.2548828125 160.019989 61346.12109375 161.0278625 28255.87890625 165.2300873 1916.05078125 168.1806488 52141.01171875 171.1514587 1814.4344482422 173.0283661 9320.275390625 182.1960907 7632.7915039063 188.739975 1958.3140869141 194.1969757 1946.8350830078 195.0490265 3418.4328613281 208.2122192 4865.96875 215.3584442 1815.0513916016 220.1753845 2566.658203125 227.478241 1914.1986083984 228.9960022 2201.8449707031 240.1840973 300469.75 260.2433472 46351.29296875 266.2002869 2486.0808105469 278.2533569 11147.774414062 284.2104187 9286.8408203125 294.2310486 154069.90625 296.2107849 3572.9465332031 304.23349 28920.521484375 312.2415771 15747.479492188 322.2438965 76254.1796875 327.216217 87481.484375 328.0299377 2672.4924316406 338.2210693 429471.9375 356.2304077 278238 357.2363586 2209.0266113281 397.7804871 1915.7183837891 425.2523804 182697.65625 443.2630615 297816.65625 444.2696838 1884.0021972656 END IONS BEGIN IONS SPECTRUMID=1773 NAME=LTE4-d5 (LMFA03020090) SMILES=C(=O)(NC)[C@@H](N)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCC([2H])([2H])C([2H])([2H])[2H] FORMULA=C23H32D5NO5S INCHI=InChI=1S/C24H40N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22(21(27)16-15-18-23(28)29)31-19-20(25)24(30)26-2/h7-8,10-14,17,20-22,27H,3-6,9,15-16,18-19,25H2,1-2H3,(H,26,30)(H,28,29)/b8-7-,11-10-,13-12+,17-14+/t20-,21-,22+/m0/s1/i1D3,3D2 ADDUCT=[M-H]- PEPMASS=443.2633 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=60 54.02586746 1936.1335449219 58.99616623 7245.9956054688 59.01389313 37549.03515625 68.89672852 1627.0224609375 69.03461456 2154.8784179688 71.01384735 13167.8046875 72.00395203 4102.6083984375 73.01216888 1879.3498535156 78.13400269 1508.0233154297 78.64277649 1480.1087646484 82.04234314 3654.8295898438 83.05032349 6061.9516601563 85.01182556 14776.864257812 86.02481079 7103.2915039063 87.99893188 4649.6518554688 89.00675964 14943.850585938 90.90639496 1865.0394287109 98.0196228 4669.44921875 101.0067215 5516.3872070313 111.0275269 7137.0229492188 113.0431366 51919.0625 115.0401535 164840.125 117.0378876 2408.84375 120.0125732 84867.8515625 124.0353775 7235.3466796875 127.0402679 2389.7507324219 129.0381317 14444.909179688 129.0558472 2687.7468261719 136.1899567 1591.6423339844 143.0167084 2579.3037109375 160.0201263 66153.46875 161.0279846 29542.88671875 162.7233582 1556.6069335938 165.0722504 1600.1719970703 168.1807404 81532.671875 173.0276947 9314.6875 182.1962738 6515.1728515625 190.1261139 1618.1995849609 194.196701 2688.1384277344 195.049118 2303.0209960938 201.2738647 1752.6068115234 208.2118225 7847.66796875 220.1757202 4371.3198242188 240.1841736 278886.34375 244.3516083 1707.0415039063 250.9585266 1798.6346435547 255.6353912 1731.6157226563 260.2435303 42741.15625 278.2546997 8310.201171875 284.210968 13063.974609375 294.2311096 154842.6875 296.2096558 5135.0185546875 304.2332764 26006.314453125 312.2421265 15097.302734375 322.2438965 69020.796875 327.2167969 20985.63671875 338.2211914 339097.625 356.2304382 155454.65625 425.2529297 25013.048828125 443.2628479 8974.6064453125 END IONS BEGIN IONS SPECTRUMID=1774 NAME=5-Oxo-ETE-d7 (LMFA03060083) SMILES=C(O)(=O)CCCC(=O)/C(/[2H])=C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\CCCCC FORMULA=C20H23D7O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/i6D,7D,9D,10D,12D,13D,16D ADDUCT=[M-H]- PEPMASS=324.2562 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=100 51.09087753 2491.646484375 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130.0621033 46343.203125 131.0683746 61851.38671875 132.0750275 15867.073242188 142.062088 9138.86328125 143.068512 12661.588867188 144.0744476 2576.1323242188 152.1524811 7111.4462890625 153.1589966 11425.985351562 154.062149 5645.9755859375 154.1647186 5138.4370117188 155.0683594 30322.265625 156.0745087 28178.853515625 157.0833893 9997.4052734375 158.0900269 10812.602539062 159.0960999 3241.6801757813 166.1678772 7512.107421875 167.1375122 3200.9462890625 167.1743927 47974.1953125 168.0769958 2962.5612792969 168.1806946 37785.49609375 169.0839996 7401.5415039063 169.1867523 9362.9619140625 170.0899963 12000.420898438 171.0963745 8641.3388671875 174.9565125 4513.6264648438 179.1742401 10505.072265625 180.1807861 19929.15234375 181.083847 3544.5866699219 181.1872406 13854.985351562 182.0910034 2617.8452148438 183.2026367 5034.9819335938 184.105484 5385.8310546875 193.0849915 2567.8505859375 198.1200409 4433.2827148438 199.2759857 2710.8266601563 207.2036591 3438.9699707031 208.2117157 11774.87890625 209.2181396 84138.9921875 210.2243805 145442.4375 212.240036 2723.3527832031 242.1847534 4772.3994140625 243.1901093 6426.6118164063 244.9621582 2289.4750976563 245.6279297 2815.8510742188 250.2347412 2562.6506347656 251.2284241 13627.241210938 252.2348022 34979.0625 260.2426147 6563.6206054688 261.2491455 17526.173828125 262.2553711 15303.974609375 263.2289124 8416.681640625 264.2348022 7989.2407226563 280.1511536 2832.1271972656 280.2660522 123983.578125 285.7718201 2252.8952636719 304.2324524 11419.698242188 305.2388611 38046.640625 306.2449036 23530.3671875 323.250061 3521.9453125 324.2557373 1971602.75 325.1844177 8901.5771484375 325.2594299 19717.416015625 END IONS BEGIN IONS SPECTRUMID=1775 NAME=(+/-)15-HETE-d8 (LMFA03060125) SMILES=C(O)(=O)CCC/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C=C(/[2H])\C([2H])(O)CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/i4D,5D,8D,9D,10D,11D,17D,19D ADDUCT=[M-H]- PEPMASS=327.2781 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=73 50.91318512 1501.5910644531 52.23018646 1513.3120117188 53.67612076 1344.2575683594 54.34611893 1677.0036621094 58.04079819 2659.1643066406 59.01388931 66853.4765625 59.04719162 2265.2978515625 60.01725388 2049.2448730469 60.02016068 14722.208007812 67.25484467 1652.1418457031 68.06169128 1476.5709228516 68.18379211 1677.4338378906 70.09724426 1442.4095458984 71.01390839 5731.8676757813 73.24827576 1680.9553222656 79.25291443 1448.8619384766 84.05680847 2131.8520507813 97.12677765 1486.0212402344 100.0879669 16122.439453125 100.9337387 5176.1313476563 110.1055756 4040.6970214844 111.0958862 1408.365234375 111.1118469 1962.1447753906 112.1182632 2471.8251953125 113.0974197 3452.4533691406 114.1034775 16575.89453125 115.1099396 15981.512695312 116.1162643 3163.3723144531 116.6888275 1551.7015380859 124.1213837 12593.942382812 125.127594 15194.61328125 126.133934 6634.6333007813 127.1399002 11296.25 128.146225 5420.76171875 138.1331635 1897.2602539063 138.8186493 1449.4953613281 141.1255035 5179.9482421875 142.1316681 2884.1994628906 151.3766937 1775.4249267578 153.1588287 3106.5041503906 154.162262 5148.96484375 155.1708679 2217.7482910156 158.9752502 1851.4895019531 165.0890045 1845.5375976563 166.0951843 3551.1003417969 180.8289032 1759.1998291016 181.1174011 3355.5952148438 181.1869659 5737.1684570313 182.1932373 94764.046875 199.1613007 3310.2392578125 201.6057739 1578.9875488281 207.1660767 3853.529296875 208.1726837 1560.4993896484 208.2109222 3062.591796875 209.218338 10213.69921875 210.2249298 12005.178710938 211.230957 5407.310546875 225.1768494 4268.6557617188 226.1830444 185593.140625 229.2050476 6540.5498046875 236.2399445 2301.3676757813 237.2461853 2427.9904785156 258.3302002 1704.5810546875 263.265564 1886.1701660156 264.2715454 69156.78125 265.2777405 86693.5234375 283.2883301 17309.564453125 290.2504578 2515.5537109375 307.2558594 3541.2387695313 308.2613525 113441.6328125 309.2676086 146637.125 326.271637 1669.8546142578 327.2781982 232581.875 END IONS BEGIN IONS SPECTRUMID=1776 NAME=(+/-)15-HETE-d8 (LMFA03060125) SMILES=C(O)(=O)CCC/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C=C(/[2H])\C([2H])(O)CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/i4D,5D,8D,9D,10D,11D,17D,19D ADDUCT=[M-H]- PEPMASS=327.2781 COLLISION_ENERGY=35,45,55 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=61 50.5538826 1805.5092773438 52.34131241 1498.3981933594 52.79161072 1281.8132324219 54.98813248 1416.1716308594 58.04094696 5038.9760742188 59.01388931 110875.0390625 59.04724884 2989.388671875 60.0201683 17595.453125 69.03652954 1351.7900390625 69.06791687 1558.3470458984 69.19133759 1248.2014160156 71.01392365 8034.5747070313 71.08049011 2418.2104492188 71.23471832 1343.021484375 71.78623199 1334.8659667969 99.71552277 1492.4196777344 100.0879135 13079.555664062 100.9337845 8007.5581054688 110.1057358 3925.2976074219 113.0974884 5319.3969726563 114.1036606 17561.494140625 115.109848 13245.182617188 115.9209137 4119.9731445313 116.1164246 2881.4716796875 124.1218185 2911.0026855469 125.1276169 7471.1040039063 126.1338654 4785.8544921875 127.1400299 5544.6157226563 128.1467133 2084.8095703125 140.1193085 2049.083984375 141.1255035 5157.7001953125 142.1320343 3275.4619140625 154.1617584 10089.577148438 162.7521973 1563.4453125 166.0954285 2197.9375 181.1173553 1940.2336425781 181.1872406 7493.71875 182.1931915 32951.96484375 196.2097473 1501.7357177734 202.4022522 1410.2449951172 207.1659698 2229.2009277344 208.2121277 2275.3991699219 209.21875 6209.6103515625 210.2246399 8458.162109375 211.2301331 1969.6478271484 226.1831665 39779.375 226.1967926 2672.7299804688 229.2055664 4643.3681640625 236.2397766 2433.3039550781 237.2467957 2675.4521484375 250.9525146 1474.1076660156 263.2646179 1594.0278320313 264.2715454 22672.5859375 265.2779846 26506.046875 283.2881775 7038.3422851563 291.6323242 1571.6849365234 305.6413879 1643.9259033203 308.2613525 27536.125 309.2676697 48890.81640625 327.1833191 1687.1182861328 327.2782898 25705.541015625 END IONS BEGIN IONS SPECTRUMID=1778 NAME=15S-HETE-d8 (LMFA03060080) SMILES=C(O)(=O)CCC/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C=C(/[2H])\[C@@]([2H])(O)CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1/i4D,5D,8D,9D,10D,11D,17D,19D ADDUCT=[M-H]- PEPMASS=327.2781 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=53 59.01390076 38484.99609375 60.02018738 7870.0698242188 64.22370148 1537.4630126953 68.51198578 1803.9475097656 69.38816833 1430.3601074219 70.01634979 1509.4133300781 70.07419586 2344.6281738281 71.01397705 3322.5080566406 92.11847687 1411.8807373047 94.79987335 1733.0504150391 95.08383942 1940.3800048828 100.0880203 10181.927734375 100.9337234 7003.1782226563 110.1056747 3323.896484375 111.1115799 1934.1862792969 113.0971451 2705.875 114.1035538 12855.14453125 115.1100388 9868.681640625 124.1212921 3479.4370117188 125.1277084 8842.63671875 126.1337814 3052.3054199219 127.1400146 5265.603515625 128.146286 4439.283203125 137.1272736 1631.9914550781 139.3960571 1676.2451171875 144.923172 1628.9967041016 152.1495514 2107.5964355469 154.1625824 2621.421875 165.0888977 1897.1304931641 166.0956421 2269.6618652344 181.1869965 3373.4753417969 182.1933136 64869.1953125 184.7776794 1402.5698242188 194.9450836 1623.62109375 207.166214 2489.2993164063 208.1725464 2026.1141357422 208.2126312 2712.5012207031 209.218811 6969.7353515625 210.0422668 1601.6971435547 210.2244873 8134.923828125 211.1617737 1706.5716552734 211.2310944 2878.123046875 225.178009 1840.3491210938 226.1831207 120705.1328125 229.205368 4005.3481445313 263.2667847 1858.6143798828 264.2715454 36538.51953125 265.2776794 47287.8125 283.2884216 9607.28125 307.2558594 1958.1519775391 308.2615662 77472.9453125 309.2676392 97757.0078125 327.2782288 133622.9375 END IONS BEGIN IONS SPECTRUMID=1779 NAME=15S-HETE-d8 (LMFA03060080) SMILES=C(O)(=O)CCC/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C/C(/[2H])=C(/[2H])\C=C(/[2H])\[C@@]([2H])(O)CCCCC FORMULA=C20H24D8O3 INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1/i4D,5D,8D,9D,10D,11D,17D,19D ADDUCT=[M-H]- PEPMASS=327.2781 COLLISION_ENERGY=35,45,55 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=59 50.8851738 1418.8903808594 58.04092407 4276.51171875 59.01386642 73682.5546875 59.04719925 3989.5512695313 60.02013779 12244.182617188 66.45922852 1339.0114746094 68.06176758 1481.0484619141 69.06794739 1883.2648925781 70.07410431 1441.4244384766 71.01399231 4881.9208984375 74.7857666 1887.8919677734 82.43444824 1420.5345458984 84.05669403 1944.3012695313 100.0878677 8568.6865234375 100.9335709 7411.642578125 100.9753036 1295.4464111328 100.9837646 1263.8031005859 103.9605179 1308.9283447266 110.1056747 2881.1625976563 111.1118088 1689.291015625 113.0973816 2332.5749511719 114.1036224 12813.061523438 115.1099243 11653.451171875 115.9211502 2392.7893066406 118.9339828 1338.6997070313 124.1215286 2450.2438964844 125.1276703 5328.119140625 126.1338425 3254.7536621094 127.1405106 4262.3701171875 128.1465607 1906.4086914063 141.1257477 2049.8513183594 142.1320496 1791.0225830078 153.1586914 1657.7200927734 154.1627502 4313.0083007813 166.0957489 1668.7779541016 180.1807709 2000.9724121094 181.1171417 3001.8605957031 181.1868591 2915.78515625 182.1933746 25445.521484375 196.2084503 1811.8093261719 199.1613617 2086.1625976563 207.1667023 2948.259765625 208.1720581 1894.0866699219 208.89328 1856.7048339844 209.219162 3378.6955566406 210.2247009 4130.009765625 211.2308655 2444.5065917969 226.1830597 23762.505859375 229.2050018 5324.1450195313 237.2467957 4206.900390625 264.2713623 18164.865234375 265.2775269 22736.4296875 280.7700195 1543.6625976563 283.2883911 5350.5766601563 290.2515259 2077.2312011719 308.2612915 17350.994140625 309.2675781 31828.63671875 327.277771 16758.216796875 329.0339966 1537.8889160156 END IONS BEGIN IONS SPECTRUMID=1783 NAME=11-trans-LTD4 (LMFA03020021) SMILES=C(/C/C=C\CCCCC)=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O FORMULA=C25H40N2O6S INCHI=InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9+,12-11+,16-13+/t20-,21-,22+/m0/s1 ADDUCT=[M-H]- PEPMASS=495.2534 COLLISION_ENERGY=20,30,40 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=758 50.2322881 25.9705200195 50.25136271 27.8071842194 50.47578467 25.4322948456 50.57510389 30.0059318542 50.62812896 24.4015655518 51.20254506 27.0340270996 51.41317755 31.7669029236 51.49551806 30.3980388641 51.74103127 23.4181308746 51.77278168 32.1003112793 51.77791733 26.0869312286 51.94940329 24.6184902191 52.12400891 23.6925773621 52.13775275 26.8023090363 52.21309844 26.9717998505 52.31635924 25.000005722 52.4166984 25.4726524353 52.56257553 29.1468257904 52.57996324 24.2560005188 52.60808258 22.9524040222 52.66196521 27.6015644073 52.67913288 25.2313861847 52.74789025 24.4736881256 52.81306231 26.2783298492 53.02164744 23.562707901 53.22686219 25.6295986176 53.37620957 24.4881038666 53.42022402 23.8621101379 53.43404129 24.8128185272 53.45606295 24.5387229919 53.55620242 23.8504924774 53.71347312 23.4168243408 53.75006929 27.3888149261 53.80098113 25.2637825012 53.8285456 25.9077033997 54.07542081 23.6132392883 54.12585474 26.4117088318 54.14375969 22.1853637695 54.14775261 26.5071544647 54.17223231 25.0410938263 54.19277316 26.1026821136 54.20022297 23.6913890839 54.4123742 23.8845996857 54.48254561 26.5276279449 54.48614677 27.6028232574 54.7616732 23.9465713501 54.76656412 25.4185829163 54.99239892 28.8407077789 55.18282738 23.9483547211 55.23662215 30.0454826355 55.35638721 25.7826709747 55.7106601 26.9671001434 55.72062956 28.1880702972 55.88984081 25.3291244507 56.11069884 27.9205799103 56.30850631 27.1163711548 56.40122405 34.0165214539 56.52203048 26.9272022247 56.72430637 24.8223228455 56.99018599 25.9917869568 57.01292568 26.2053050995 57.22633359 28.7446651459 57.25838352 29.3874607086 57.30491651 24.0732555389 57.43344196 31.2199726105 57.55363484 24.2631778717 57.58802837 23.286365509 58.01283364 28.8978652954 58.02989683 1463.8984375 58.05855118 25.0126647949 58.09606762 25.1913433075 58.1597758 26.6582355499 58.23962751 23.1195259094 58.27916771 23.5047836304 58.28786902 26.4088382721 58.32002538 23.8242321014 58.49016177 26.6981010437 58.56538479 30.3779335022 58.77776201 27.5080547333 58.81588289 24.7552280426 58.9578945 29.2522144318 59.01392962 105.0708694458 59.12933305 24.9618225098 59.22500862 22.3100547791 59.34009474 24.4515304565 59.50700669 29.9083309174 59.55491165 22.3806724548 59.68656193 26.0999336243 59.8960645 24.6473674774 60.14980351 23.6288566589 60.26955473 25.175579071 60.35492579 26.6070327759 60.40542227 27.8710212708 60.64655608 26.7580223083 60.69448234 26.5722904205 60.73956714 27.836933136 60.86542075 25.6077880859 61.09295027 25.7357692719 61.10446488 30.5956935883 61.12361305 28.6873874664 61.39461086 28.6585407257 61.57305485 24.9329471588 61.59773168 25.2930030823 61.6662922 23.8908405304 61.99848418 25.8200359344 62.04264684 25.303144455 62.13876283 24.940328598 62.16729623 25.8912353516 62.38349298 24.7602596283 62.44535972 25.0887851715 62.66014158 27.0712928772 62.73549865 25.7147598267 62.86480871 24.4744415283 62.98356018 25.7002239227 63.19221162 30.0562610626 63.22361176 26.3295536041 63.4317712 23.5537776947 63.58705747 24.0762634277 63.59621019 27.1235733032 63.8529687 25.006483078 63.86738075 23.4389610291 64.00238067 23.8035736084 64.19863541 24.232301712 64.23797406 27.4927043915 64.29695544 25.9989891052 64.46884184 27.2916584015 64.67733774 26.6331863403 64.73119354 23.5652580261 64.73900104 25.9397087097 64.99113464 26.0604839325 65.15025341 22.0561275482 65.18399821 25.4387722015 65.26973134 24.0209312439 65.52393358 27.730670929 65.66294089 30.6757144928 65.81057744 24.8275470734 65.81663707 26.3320331573 66.02369392 28.3329029083 66.07384109 24.7939147949 66.08702461 31.7815055847 66.16580881 28.1292362213 66.19034587 30.9024505615 66.72271703 25.3985157013 66.73751274 23.8002662659 66.74794353 25.882276535 66.86174597 23.7421836853 66.86228783 26.683391571 66.86296468 25.2831077576 66.90130538 27.6394577026 67.11008637 30.0454502106 67.23750606 24.1168060303 67.29337419 29.5488872528 67.39786305 23.1925239563 67.42017484 26.9595432281 67.54133699 25.8936882019 67.59323064 23.6954898834 67.78178456 25.9372901917 67.81063165 23.5820922852 68.25935919 27.4658470154 68.30474609 24.830947876 68.36274051 24.1384449005 68.52144243 23.9757442474 68.52309547 24.2132377625 68.83956022 24.6523361206 68.98685756 24.178686142 69.05472618 24.5250587463 69.42899146 24.6783847809 69.65728656 24.9745368958 70.01317757 25.0130577087 70.06840046 23.806760788 70.24247489 30.1591720581 70.41016212 26.7622947693 71.19505639 25.7016506195 71.42862245 28.2672538757 71.44208583 22.8408260345 71.62801322 26.0404987335 71.63180741 27.0615844727 71.71246081 24.7073230743 72.40616963 22.5532226563 72.48124754 25.0146865845 72.54494869 27.7866249084 72.55915968 23.0655727386 72.586657 24.208984375 72.63041731 23.993270874 72.7967872 23.8674030304 72.81201861 25.272069931 72.87787853 26.1302452087 72.88533765 24.1521930695 73.43329364 24.2925338745 73.55350228 27.1280021667 73.56030049 26.9043102264 73.59707406 24.3811702728 73.9220736 26.3402481079 74.02484822 1723.7712402344 74.05487266 25.1594333649 74.11531616 24.6010990143 74.35251977 29.6490459442 74.59324641 26.9398326874 74.71167955 26.3409633636 74.9378236 26.6141166687 75.41448241 24.6839866638 75.43299705 27.7422637939 75.61579289 24.3046741486 76.36406561 26.0419483185 76.50258552 26.479845047 76.68202346 23.0189399719 76.68792176 25.2036457062 76.88028397 26.9839458466 76.97994652 23.2506065369 77.04890022 23.6581668854 77.06645269 28.5092983246 77.2009975 24.7780380249 77.57507093 25.5604667664 78.08394564 23.0179309845 78.15222324 25.217792511 78.28433141 23.0424404144 78.38131781 25.702878952 78.43201375 28.5767230988 78.43502145 33.8957939148 79.04794602 23.6642589569 79.4448072 29.0804100037 79.50649166 26.2943496704 80.5064582 24.2289676666 80.52546958 24.3796234131 80.79040803 28.0635852814 80.89500276 27.0433616638 81.87467383 26.3915367126 82.09534765 22.8732891083 82.49344133 26.3608646393 82.51090881 31.2458839417 83.97106296 25.2625541687 84.32544436 26.2036705017 84.92364666 26.152305603 85.04220559 24.3836193085 85.53148132 24.8578624725 85.81433863 25.2893733978 85.93379127 26.2708301544 86.28373423 29.056098938 86.32766749 24.4496898651 86.42936644 26.6130027771 86.54231963 25.0587215424 86.65503099 26.4408588409 86.66131256 24.4343948364 86.78630488 27.7544021606 87.71019549 28.3808403015 87.81073678 23.4681129456 88.18284748 24.8327693939 88.80349838 24.9067459106 88.84569408 26.132396698 88.9130125 26.7441654205 88.9416552 28.6850643158 89.24834615 28.3476638794 89.50228645 30.0502357483 89.55009735 30.251739502 89.84903669 30.0808486938 90.09120112 25.7753753662 90.15438236 27.8948726654 90.47967504 28.3331642151 90.49353364 28.1528568268 90.67306683 26.0364303589 90.79132282 24.2211704254 91.07099314 25.3263969421 92.33281833 25.3079223633 92.44271593 26.1739826202 93.15160781 25.0374755859 93.80543646 31.9943027496 94.56903594 25.5231437683 94.70389828 24.4643650055 94.71879686 28.5725917816 95.01488378 30.9183559418 95.10615764 26.0715351105 95.35519843 30.3596229553 95.51950172 26.685125351 95.75718614 23.7465229034 95.79366068 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466.3661814 29.8015232086 467.9478258 30.564661026 468.8411752 31.9405574799 474.9678741 26.2208442688 477.0111759 27.5189723969 477.2426603 6808.9560546875 478.9294868 29.9713859558 482.1898775 27.8357696533 487.9071384 26.2466182709 490.622773 27.3648834229 491.6238782 31.5386734009 492.9882849 26.3374576569 495.2534505 13915.745117188 496.2225695 28.3268127441 500.7314795 26.2826061249 502.8756712 30.2030258179 507.0178052 29.3448543549 513.055076 26.1038322449 515.9838008 28.3330307007 520.3810374 26.5707073212 523.5380632 26.0170726776 524.3722229 26.016242981 END IONS BEGIN IONS SPECTRUMID=1784 NAME=11-trans-LTD4 (LMFA03020021) SMILES=C(/C/C=C\CCCCC)=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O FORMULA=C25H40N2O6S INCHI=InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9+,12-11+,16-13+/t20-,21-,22+/m0/s1 ADDUCT=[M+H]+ PEPMASS=497.2680 COLLISION_ENERGY=12,22,32 RTINSECONDS= CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=729 50.05900362 25.8746452332 50.07535335 28.3244380951 50.15628776 28.3230895996 50.47213833 26.9710083008 50.50052314 26.2148761749 50.51476115 28.305814743 50.53544176 25.5341281891 50.61761259 30.9767856598 50.70750267 28.4933891296 50.71858335 29.8697757721 50.77042852 24.6291027069 50.87814102 30.7898311615 50.97144746 32.4208755493 51.01159997 29.7635669708 51.11447329 26.7737445831 51.15547497 24.7967433929 51.21487614 25.7030143738 51.2255996 26.0795993805 51.26149359 29.5197086334 51.44103924 26.6045799255 51.51471519 25.890089035 51.65545265 25.5069046021 51.7210231 32.1853485107 51.73664148 25.2282752991 51.89810485 27.221124649 52.05536679 27.0134181976 52.15588089 26.5236682892 52.19566789 31.2958621979 52.24118336 28.7645168304 52.53127192 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525.1544978 28.3686771393 525.1679348 29.8170051575 525.1838737 28.171585083 525.1981812 37.1909217834 525.2908586 27.6806335449 END IONS BEGIN IONS SPECTRUMID=1785 NAME=11-trans-LTE4 (LMFA03020022) SMILES=C(/C/C=C\CCCCC)=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(O)=O FORMULA=C23H37NO5S INCHI=InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9+,12-11+,16-13+/t19-,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=438.2320 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=53 52.91160965 1786.5046386719 53.0942688 1656.0424804688 53.54137421 1445.203125 57.22091675 1515.2966308594 59.01388931 14224.541992188 60.77944183 1731.1755371094 71.01378632 3959.0366210938 71.30819702 1586.0541992188 82.04223633 1888.6091308594 86.02484894 7273.4799804688 89.00680542 2596.8562011719 90.85279083 1715.4144287109 100.933815 4280.4814453125 111.027565 3711.2785644531 112.7615662 1616.0578613281 113.0431747 15184.09765625 115.040184 108600.3046875 115.9212189 2572.6079101563 116.7816772 1719.6944580078 120.0126419 15838.29296875 120.556427 1544.4132080078 124.0352631 18453.091796875 129.0380249 5800.2939453125 144.9234467 4415.0786132813 149.1338654 1796.1781005859 160.0199127 20456.296875 161.0281372 10364.077148438 163.1494751 10414.764648438 173.0279541 6366.1640625 173.413208 1722.0595703125 177.1652679 2828.3254394531 195.1024323 1893.9129638672 203.180481 3093.8347167969 207.8937988 1413.8978271484 216.8327942 1460.2015380859 235.1527863 169818.90625 255.2120667 21319.6875 273.2224426 5046.4125976563 276.3106995 1657.7393798828 279.178833 5355.9375 289.1998291 104990.59375 291.1792603 2342.8303222656 299.2016296 8073.3403320313 307.2103882 6812.2153320313 317.2123718 29369.171875 322.1850281 46207.69140625 333.1897278 179071.515625 334.1917725 1691.8985595703 351.1987305 137133.40625 393.099762 4590.2963867188 420.2209167 82203.8046875 435.5400085 2027.3623046875 438.2316284 161078.484375 END IONS BEGIN IONS SPECTRUMID=1786 NAME=11-trans-LTE4 (LMFA03020022) SMILES=C(/C/C=C\CCCCC)=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(O)=O FORMULA=C23H37NO5S INCHI=InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9+,12-11+,16-13+/t19-,20-,21+/m0/s1 ADDUCT=[M+H]+ PEPMASS=440.2465 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=59 54.47260284 1695.8443603516 64.87349701 1459.8707275391 67.05437469 3901.7082519531 69.07004547 2502.2045898438 71.08551025 2102.8395996094 77.18574524 1646.5197753906 78.40306854 1539.1951904297 79.05432892 3649.5134277344 79.17705536 1432.8623046875 81.06986237 4453.8071289063 81.87651825 1419.2275390625 87.04407501 4590.75390625 91.05413055 15515.848632812 93.06990814 5990.2709960938 93.6977005 1560.1528320313 95.08570862 3836.6511230469 97.06481934 2797.8210449219 97.94622803 1518.5682373047 99.04397583 3798.9567871094 105.0698013 25939.7734375 107.0854568 4381.3383789063 109.1012192 5408.0068359375 115.0389786 9517.900390625 117.054718 2083.9719238281 117.0697861 2214.3479003906 119.0854797 33461.12109375 121.1011276 3226.2065429688 121.3066254 1484.2624511719 124.5094757 1476.6369628906 125.0597687 6300.5 129.0704041 1744.0034179688 131.085556 6066.9028320313 133.1012268 18877.685546875 141.7401276 1536.2543945313 143.0700073 2750.6608886719 143.0853729 3246.7214355469 147.1169891 6455.9584960938 149.1326752 2776.8432617188 157.1014557 3327.6394042969 161.0966339 1780.806640625 161.1327667 3655.8872070313 171.1174316 2682.1247558594 176.0846405 1477.7263183594 185.0958557 3460.1174316406 187.1480865 1621.9672851563 189.1637726 167041.640625 191.1071167 3072.4724121094 199.1121979 2601.8112792969 203.1069946 2631.6982421875 203.1793518 2740.2998046875 205.1950073 6400.7260742188 209.1325531 1809.3902587891 241.1950378 3849.1105957031 265.1954956 3219.0207519531 283.2055969 9591.2490234375 301.2165833 33503.890625 319.2263794 8235.544921875 368.8163452 1740.1166992188 406.4274292 1611.3551025391 END IONS BEGIN IONS SPECTRUMID=1787 NAME=12-oxo-ETE (LMFA03060019) SMILES=C(/C/C=C\CCCC(=O)O)=C/C=C/C(=O)C/C=C\CCCCC FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=53 51.74515152 1651.7270507813 54.19504166 1752.25390625 57.03459549 14817.913085938 58.48927689 1648.0657958984 59.0138588 20477.083984375 60.74336243 1695.2725830078 64.24656677 1602.7347412109 64.81943512 1476.3004150391 67.01891327 2429.0327148438 67.05544281 1935.7236328125 69.03453064 2394.57421875 73.48918152 1564.8973388672 81.07092285 3722.7370605469 81.73126984 1414.9604492188 83.05032349 6672.7036132813 84.35900116 1457.8790283203 93.034729 2755.5861816406 93.07111359 2824.8254394531 106.6591949 1858.8416748047 107.0867462 35425.13671875 112.9856339 7979.150390625 119.0866318 2416.4167480469 120.9710464 1505.6083984375 133.1021118 3048.9311523438 135.1179657 20589.087890625 137.0971985 9243.5087890625 146.1355743 1500.3402099609 151.1126556 1701.4044189453 153.1285858 233379.859375 161.0972443 23161.783203125 163.0680237 2939.8403320313 163.0765228 35474.78125 163.1122894 2450.7629394531 167.1438141 2609.685546875 177.1282196 3144.9692382813 179.1077728 22547.759765625 179.1442413 71204.453125 181.6476135 1724.3166503906 187.1122589 1903.9576416016 191.1437073 3082.3244628906 205.1595306 7553.3442382813 218.1669922 3720.6752929688 219.1755219 19243.69140625 231.1756439 3180.9516601563 231.2112274 2008.0484619141 245.1900635 2502.6796875 255.2115479 6114.7734375 273.2225037 332198.59375 274.2255554 3121.0437011719 281.1908569 1878.5734863281 299.2021179 10399.615234375 317.2123108 511785.15625 318.2158508 4703.0180664063 END IONS BEGIN IONS SPECTRUMID=1788 NAME=12-oxo-ETE (LMFA03060019) SMILES=C(/C/C=C\CCCC(=O)O)=C/C=C/C(=O)C/C=C\CCCCC FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=50 57.03462601 16407.10546875 59.01390839 25990.99609375 63.16748047 1422.8010253906 67.0190506 2031.7744140625 69.03457642 1574.5267333984 69.08259583 1379.0933837891 77.8518219 1768.1240234375 81.07102966 4004.0825195313 83.05029297 7731.6489257813 89.45310974 1595.2961425781 91.05544281 2167.9748535156 93.03470612 4914.203125 95.05036163 2492.8435058594 106.9836578 1474.5460205078 107.0867004 36431.36328125 112.9857178 12135.944335938 119.0867844 2278.171875 121.0658035 1714.7376708984 123.0815048 1608.9210205078 133.1024933 3845.7795410156 135.0814819 1811.2322998047 135.1179657 15862.047851562 137.0971527 14585.739257812 153.1286316 213165.171875 161.0972443 22370.990234375 163.0767212 21686.689453125 163.6655273 1311.5126953125 165.2458954 1657.5627441406 167.834549 2024.5407714844 169.9000854 1469.2060546875 177.1285095 2368.1384277344 179.1080322 23928.728515625 179.1443481 74628.671875 181.8705292 1615.8842773438 191.1441345 2080.0642089844 193.1594849 3017.689453125 200.2461548 1478.9965820313 205.0873566 2198.751953125 205.160553 7661.8715820313 218.1681671 4071.3510742188 219.1755066 16640.0546875 231.1752625 5241.8188476563 231.2131195 1651.2657470703 245.1908417 3857.5126953125 255.2125702 5057.4384765625 257.1908875 2532.6589355469 271.2070618 1603.8986816406 273.2225952 195054.578125 299.2019958 5146.2744140625 317.2124634 99843.125 END IONS BEGIN IONS SPECTRUMID=1789 NAME=13(14)-EpDPE (LMFA04000036) SMILES=C(CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=73 57.03459549 4985.0053710938 57.82037735 1609.9887695313 59.01385117 26902.509765625 65.03966522 2124.4392089844 65.16184235 1513.3793945313 67.05532074 4683.05859375 69.034729 8814.9423828125 71.01378632 2435.4682617188 71.05029297 1408.4582519531 71.34033203 1363.5593261719 72.06382751 1546.5345458984 77.95469666 1597.4294433594 78.29533386 1640.1627197266 81.03476715 1849.6146240234 83.05014801 5739.619140625 85.06583405 2329.2973632813 90.5393219 1551.6046142578 91.05500793 1951.1027832031 93.07100677 3158.4094238281 93.75331879 1523.015625 95.05020142 1666.4727783203 95.08647919 2446.7980957031 101.6439743 1725.4580078125 107.0866699 14943.62890625 108.0583649 1734.9582519531 109.0659103 1679.2395019531 109.1022491 2963.0183105469 119.0866852 5109.0888671875 121.0655899 8176.9155273438 121.1022949 24647.705078125 125.1873932 1611.9393310547 127.112114 1526.2503662109 133.1021881 10254.380859375 134.0734558 2236.2133789063 135.118042 6258.4438476563 137.0970459 5575.8686523438 147.1178436 5852.4248046875 149.0971069 4314.2211914063 149.1338959 9193.5078125 149.9370117 1718.8114013672 151.1129303 5694.2958984375 159.118042 5368.6899414063 161.1336212 35902.60546875 165.1284943 1865.8052978516 167.1078491 2985.3461914063 173.1333923 3346.0078125 175.1128235 12075.720703125 177.0925751 2597.146484375 177.128418 8690.2705078125 189.1285095 11477.141601562 189.1652222 2697.2346191406 191.1073761 1746.5450439453 191.1438751 1887.3726806641 193.1234283 88639.9921875 196.4096069 1898.2919921875 203.1090393 1975.1854248047 205.1233978 29304.40234375 206.131073 2673.9384765625 207.1386261 5863.5776367188 221.1183472 14376.161132812 224.1831818 1682.5472412109 224.8393402 2345.7541503906 227.1806946 8170.7426757813 233.1182556 9018.0732421875 234.1261597 49002.15625 267.9494324 1561.5904541016 277.0616455 1569.0479736328 281.2275391 60191.546875 282.7678833 1415.8984375 299.2382202 15756.592773438 325.2176514 29020.5625 343.2264404 114392.0546875 352.6848145 1561.7678222656 END IONS BEGIN IONS SPECTRUMID=1793 NAME=14,15-LTC4 (LMFA03020031) SMILES=C(CCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(O)=O)[C@@H](O)CCCCC)(=O)O FORMULA=C30H47N3O9S INCHI=InChI=1S/C30H47N3O9S/c1-2-3-12-15-24(34)25(16-13-10-8-6-4-5-7-9-11-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h4,6-10,13,16,22-25,34H,2-3,5,11-12,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b6-4-,9-7-,10-8+,16-13+/t22-,23-,24-,25+/m0/s1 ADDUCT=[M+H]+ PEPMASS=626.3106 COLLISION_ENERGY=20,30,40 RTINSECONDS= CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=137 54.82349014 1841.9820556641 55.05424881 5144.6181640625 55.28471756 1789.8581542969 57.06995392 1903.1683349609 67.05426788 28985.130859375 69.06991577 5611.4052734375 71.04927826 8758.423828125 71.08555603 96468.1640625 76.0215683 27120.109375 76.92980194 1635.4271240234 79.054245 13877.62109375 81.0699234 21444.779296875 83.04907227 3109.1784667969 84.04457092 2487.0854492188 85.02809906 1988.6501464844 85.06472778 6865.8100585938 87.04414368 2767.8063964844 91.05422211 29621.75 93.06990814 18918.89453125 95.085495 11239.810546875 97.06448364 4108.0610351563 99.04410553 3456.23828125 99.08044434 82874.7265625 101.0596466 2587.8449707031 103.054245 5641.517578125 105.06987 31562.841796875 107.0854416 5398.3090820313 109.0648804 2004.2746582031 109.101059 4609.3061523438 116.0162811 2374.3095703125 117.0698776 37392.30078125 117.0910416 1947.8806152344 119.0855026 34034.41796875 121.0648575 3156.466796875 121.1008987 4516.99609375 123.1168747 4810.59765625 124.5667648 1957.9378662109 127.1117249 7016.3115234375 129.0698853 23557.4609375 130.0498047 5168.0522460938 131.0855713 45819.66796875 133.0649719 4439.1176757813 133.1012878 11127.09765625 135.0803528 7014.8432617188 135.1168976 4471.9506835938 137.0960541 6292.529296875 137.1323547 4462.154296875 139.1114197 2465.7111816406 139.5680847 1823.7183837891 141.0699158 18896.33203125 141.1272583 13291.764648438 143.0855865 36075.11328125 144.0113983 3486.7841796875 145.0648193 6713.1303710938 145.1012115 93966.8046875 147.0805511 19961.890625 147.1169128 4327.6450195313 149.0597229 2317.8520507813 149.0962067 8188.3359375 151.1118927 9985.16796875 153.1271057 6170.5302734375 153.8640442 1995.9345703125 155.0857391 7858.2592773438 155.1064453 5875.5048828125 155.1430817 6366.7709960938 157.0648193 3522.9626464844 157.1011505 31597.845703125 159.0805511 13315.393554688 159.1168518 48093.5546875 161.0962067 7595.8881835938 161.1325531 4977.3325195313 162.0218811 23347.263671875 163.0751953 3678.4816894531 163.1117096 2243.642578125 165.0909729 8242.2353515625 167.0855103 7863.8681640625 169.1012421 123305.65625 171.0803223 3961.2241210938 171.1168213 17439.849609375 173.0960541 4039.7463378906 173.1326447 7702.5610351563 175.1116638 12248.641601562 175.148056 8937.291015625 177.0907593 3494.6809082031 179.0485382 64712.50390625 179.1062775 3598.240234375 181.1011963 16169.385742188 183.1168213 20989.12109375 185.0960693 22472.923828125 185.1218719 2996.6545410156 185.132431 64406.94140625 187.1117706 152030.625 187.1477966 8475.1142578125 189.164093 2580.3276367188 189.5250854 1884.2824707031 193.1224213 7051.904296875 195.1171265 13237.942382812 197.1319122 1892.5034179688 199.1124268 12471.62890625 199.148468 12919.831054688 201.1273193 19728.265625 201.1634674 5236.7348632813 203.107193 3658.6225585938 203.1430817 29521.2890625 205.122345 290514.8125 209.132431 10004.849609375 212.2775421 1672.3857421875 213.1278076 13304.7734375 213.1644135 2787.2229003906 215.1424866 2973.7268066406 217.1221619 3825.8234863281 217.1586456 11295.388671875 219.1379852 17763.853515625 221.1527405 2366.7778320313 223.2786407 1926.4227294922 227.1427765 4617.87109375 231.1379242 5974.169921875 233.0590973 20669.62109375 235.1693726 7434.8247070313 239.1795807 8204.8642578125 241.1950989 13500.12890625 245.0591125 2859.943359375 245.1528168 4674.4409179688 255.1742859 4010.5798339844 255.2106781 10283.779296875 259.2056274 5669.8237304688 265.1951904 28359.423828125 273.2211304 6919.9223632813 283.2056885 75630.25 291.0641785 1849.1259765625 301.2163086 180351.265625 308.0912476 92263.7421875 308.1095276 1316.5076904297 319.2264709 8048.3095703125 479.2575989 7229.3090820313 559.4484253 2047.7026367188 608.3009644 4836.3159179688 END IONS BEGIN IONS SPECTRUMID=1794 NAME=14,15-LTC4 (LMFA03020031) SMILES=C(CCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(O)=O)[C@@H](O)CCCCC)(=O)O FORMULA=C30H47N3O9S INCHI=InChI=1S/C30H47N3O9S/c1-2-3-12-15-24(34)25(16-13-10-8-6-4-5-7-9-11-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h4,6-10,13,16,22-25,34H,2-3,5,11-12,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b6-4-,9-7-,10-8+,16-13+/t22-,23-,24-,25+/m0/s1 ADDUCT=[M+H]+ PEPMASS=626.3106 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=123 52.18569946 1837.3297119141 52.64768219 1599.818359375 55.05418396 3526.6721191406 67.05426788 16562.330078125 69.06990051 3769.0817871094 71.04920197 5605.6450195313 71.08552551 67260.3359375 76.02154541 9797.1845703125 79.05414581 7170.845703125 81.06976318 17580.849609375 83.04921722 2373.0478515625 84.2093811 1875.259765625 85.06483459 3790.650390625 89.30119324 1650.9140625 91.05418396 14132.526367188 93.06977081 10631.6796875 95.08534241 8202.9365234375 97.06465149 2125.2253417969 99.08041382 54937.1171875 101.0594635 3321.4033203125 103.0539627 3661.3251953125 105.0698318 17628.06640625 107.0853882 3395.8852539063 109.101387 1799.0258789063 117.0699387 22199.041015625 119.0854568 27369.5 121.065033 2184.5783691406 123.1167526 3044.6452636719 124.5591354 1801.4744873047 127.1117554 3831.1437988281 129.0699005 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3272.1667480469 173.1327057 6384.556640625 175.111496 7835.3701171875 175.1478882 5542.5444335938 179.0484314 51355.14453125 179.1061249 1672.6064453125 181.1011658 9975.1650390625 183.1170502 17162.00390625 185.0962372 16896.5546875 185.1222687 1666.3991699219 185.1324158 48569.38671875 187.1117249 105665.2734375 187.1477356 4302.96484375 187.1916809 1677.2266845703 189.0910645 2244.5041503906 189.1639862 3225.970703125 191.1430054 2275.3601074219 193.1222992 6351.20703125 195.1167145 11800.798828125 197.1329956 1956.1749267578 199.1120453 10509.724609375 199.1482391 7163.2719726563 201.1274567 15252.856445312 201.1635895 5197.30078125 203.1069183 3427.6955566406 203.1431427 27845.130859375 205.1222687 237934.796875 209.1322479 7406.6791992188 213.1280212 9118.314453125 213.1634827 2483.6752929688 215.0499115 1971.4677734375 216.5035095 1988.7354736328 217.1221924 3682.224609375 217.1590881 10222.651367188 219.1380157 16905.26171875 221.1535797 2124.2788085938 223.1476593 2551.2087402344 227.1426392 4960.3037109375 231.1382904 3301.5874023438 233.0588989 14927.19140625 235.1694183 9525.8720703125 239.1795349 6220.0893554688 241.195282 15391.326171875 255.1740723 3826.9899902344 255.2105713 6696.169921875 259.205719 5450.3349609375 265.1951599 19080.3984375 273.2209778 7381.9995117188 283.2055664 66206.0234375 301.2161255 196228.796875 308.0910339 122748.46875 319.2261963 15762.92578125 339.333374 1836.4686279297 388.1594238 1644.6840820313 479.2566833 6081.59375 608.300415 6934.263671875 626.3109131 18880.01953125 END IONS BEGIN IONS SPECTRUMID=1795 NAME=14,15-LTC4 (LMFA03020031) SMILES=C(CCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(O)=O)[C@@H](O)CCCCC)(=O)O FORMULA=C30H47N3O9S INCHI=InChI=1S/C30H47N3O9S/c1-2-3-12-15-24(34)25(16-13-10-8-6-4-5-7-9-11-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h4,6-10,13,16,22-25,34H,2-3,5,11-12,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b6-4-,9-7-,10-8+,16-13+/t22-,23-,24-,25+/m0/s1 ADDUCT=[M+H]+ PEPMASS=626.3106 COLLISION_ENERGY=12,22,32 RTINSECONDS= CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=114 62.56520081 1770.6273193359 67.05428314 10387.819335938 69.06980133 1835.2691650391 71.04914856 3177.1218261719 71.0855484 44523.890625 76.02144623 7653.9125976563 78.55027008 1933.3028564453 79.05415344 3088.9721679688 79.23474884 1820.748046875 79.88878632 1804.2319335938 80.28382874 1514.4611816406 80.4985733 1624.5285644531 81.06984711 10854.642578125 85.06476593 3746.3564453125 91.0541153 7918.9365234375 93.06983185 9859.80078125 95.085495 5363.5747070313 97.60720825 1730.6297607422 99.08042145 53496.93359375 99.86742401 1766.4754638672 101.0594711 1804.66796875 102.6565323 1720.4799804688 105.0698166 11193.453125 107.0854263 3191.3547363281 109.1013565 2716.1240234375 117.069931 17068.275390625 117.091095 2446.2092285156 119.0854568 20204.369140625 121.1009521 3884.455078125 123.1166077 4793.0502929688 123.1794205 1611.916015625 127.1116638 7293.7705078125 129.0698242 13580.80859375 131.0855713 19478.671875 133.1011963 6419.6489257813 135.0803528 3027.1254882813 135.1167603 5160.7006835938 137.0961609 4690.947265625 137.1325531 2598.9829101563 139.1117706 2205.1787109375 141.0699768 6286.1733398438 141.1275177 6121.7734375 143.0855713 18218.79296875 145.101181 39441.7734375 147.0806122 11015.627929688 149.0957642 2899.353515625 149.1323395 4094.6037597656 151.1117096 6429.802734375 153.1272888 3216.2961425781 155.0858612 2672.8381347656 155.1066132 4336.3579101563 155.1430054 5425.6826171875 157.1012268 14318.609375 159.0804291 5709.2954101563 159.1168365 17386.607421875 161.0960083 3168.5964355469 161.1322327 3486.0322265625 162.0222321 12830.927734375 162.1084137 1990.630859375 163.0752258 3210.9956054688 165.0908813 7604.853515625 167.0857849 3918.2788085938 168.9475861 1759.6080322266 169.1011963 71114.4375 171.0801392 2999.9887695313 171.1168671 7055.7548828125 173.0960388 3358.640625 173.132309 6684.9423828125 175.1117706 10162.567382812 175.1486816 8204.9482421875 179.0485382 48364.63671875 181.1013489 9655.767578125 183.1163483 13747.331054688 185.096283 12420.178710938 185.1324768 49334.390625 187.1117554 83183.9609375 187.1478577 5854.4189453125 193.1222534 5524.4750976563 195.1165009 10116.38671875 199.1116943 10833.537109375 199.1481934 4348.8642578125 201.1273499 14956.658203125 201.1634674 4431.3012695313 203.1429443 30193.5 205.1223145 247642.921875 209.1321564 6840.2939453125 213.1275482 10208.608398438 217.1224365 2220.5832519531 217.1588135 10511.491210938 219.1381226 29118.177734375 221.1536102 2232.8364257813 227.1427612 2645.7531738281 227.1795197 2089.3664550781 231.1376953 5879.5966796875 233.0592346 12424.940429688 235.1692047 7578.564453125 239.1795197 7341.939453125 241.1949615 11297.022460938 245.1529541 2014.3559570313 255.1739807 3181.1340332031 255.210434 6548.5747070313 259.20578 4680.77734375 264.2389832 1768.9007568359 265.1951904 24475.94140625 273.2211609 7379.3413085938 283.2057495 70545.65625 291.0662231 2370.3422851563 301.216217 242891.859375 308.0910645 189860.640625 319.2268677 42892.58203125 479.2574463 6349.3725585938 497.2674866 6833.1064453125 608.2994995 22435.46484375 626.3104248 246169.34375 END IONS BEGIN IONS SPECTRUMID=1796 NAME=14,15-LTE4 (LMFA03020033) SMILES=C(CCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCCC)(=O)O FORMULA=C23H37NO5S INCHI=InChI=1S/C23H37NO5S/c1-2-3-12-15-20(25)21(30-18-19(24)23(28)29)16-13-10-8-6-4-5-7-9-11-14-17-22(26)27/h4,6-10,13,16,19-21,25H,2-3,5,11-12,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b6-4-,9-7-,10-8+,16-13+/t19-,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=440.2465 COLLISION_ENERGY=20,30,40 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=75 58.99610519 6233.5146484375 59.01389694 10772.700195312 62.12223053 2303.3776855469 67.05535889 6306.1352539063 69.19442749 2697.5222167969 72.9240036 2623.9709472656 74.00704193 2540.7705078125 81.07093811 7518.3598632813 86.02481079 36186.921875 93.07102966 9446.7890625 99.08139801 3968.4536132813 100.3115616 2537.1884765625 101.0066986 3041.5874023438 105.071022 3036.021484375 107.0867462 11089.239257812 109.0195465 2522.2595214844 113.0972595 33230.7421875 117.0709991 3149.7341308594 119.0867615 16265.403320312 120.0125427 424977.875 121.1023788 5202.1899414063 124.0352402 6065.2133789063 124.7094193 2526.1457519531 133.1024628 17478.9453125 139.1128998 6184.6997070313 143.0901184 48002.125 144.0615234 335632.75 145.069397 75787.6640625 147.117981 8993.4609375 149.1339417 3306.5607910156 157.0693359 184611.078125 159.0848541 4497.8764648438 159.1178741 5446.552734375 163.1494446 8778.078125 165.1293488 2652.5949707031 169.1055145 5192.3740234375 170.0773315 12623.374023438 173.133667 179846.1875 175.1490631 3918.5969238281 177.0926208 3283.9204101563 179.1444244 4200.6918945313 181.1060638 5205.978515625 183.0847321 3287.6530761719 185.0642395 6522.51171875 191.1070404 2748.7646484375 193.1056366 3505.3466796875 193.1231537 5920.1274414063 201.1654968 15801.251953125 203.1080933 4870.4350585938 205.1235352 11742.40625 207.1216278 8712.07421875 217.1234894 42609.1640625 219.1391449 9515.18359375 225.0954895 35764.76953125 235.1524353 5792.6689453125 237.0955048 19954.666015625 237.8061371 2731.7045898438 244.4083862 2659.9428710938 248.5405121 2452.6633300781 251.1112061 90930.125 253.1267853 9804.8623046875 255.2119598 95335.5546875 273.2227478 40512.90234375 289.1997681 95185.0390625 299.2016907 28923.4140625 307.2103882 74439.1796875 317.2123718 228585.015625 329.2374878 2759.1762695313 333.1896057 343205.625 337.3339233 2788.06640625 338.1433411 93338.78125 351.1986389 528921.5625 352.2017822 3059.404296875 420.2206421 124293.0703125 438.2313538 382520.5625 END IONS BEGIN IONS SPECTRUMID=1797 NAME=15-Oxo-ETE (LMFA03060051) SMILES=C(/C/C=C\C=C\C(=O)CCCCC)=C/C/C=C\CCCC(=O)O FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=67 53.97529984 18420.375 57.03462601 281360 59.01389313 498477.4375 67.05544281 60973.67578125 71.64954376 16346.271484375 76.72193909 15832.3515625 81.07087708 20222.98046875 83.05024719 34807.67578125 93.07102966 183375.453125 97.06597137 120632.9140625 107.0867004 564806 113.0973053 6467095.5 119.0867538 45616.86328125 121.1024094 529149.9375 125.0971451 27090.818359375 127.0765915 26213.4375 130.906189 18615.3125 133.1023712 130209.1328125 135.1183624 17736.908203125 137.0974731 26186.3515625 139.1129608 1769674.875 141.092514 46416.87109375 145.1021729 27566.62890625 147.1180878 914451.875 151.1132202 77675.984375 153.0919647 38117.82421875 153.1286011 145507.6875 159.118042 192641.359375 163.0767212 60064.33984375 163.1131744 35933.76171875 165.0926208 35105.859375 165.119812 35385.24609375 165.1286011 686165.375 167.108429 19247.017578125 167.1440277 22285.03125 173.096756 27474.744140625 173.1335754 18722.826171875 175.1492767 229372.6875 177.0922852 160348.046875 177.1288757 36570.625 178.1363068 28753.2890625 179.1083221 45275.3984375 179.1440735 96488.28125 185.0974274 31029.638671875 189.1287384 17424.4765625 191.1079712 142541.40625 191.1443329 166040.078125 193.1599731 31645.224609375 201.1287079 54290.3515625 203.1078796 517634.375 204.1516876 22063.66015625 217.1242828 22642.9375 217.1597137 34349.28125 219.1392212 578296 219.1756592 62020.23046875 224.4347229 18617.76953125 225.7947388 16277.639648438 231.1757965 26519.3046875 239.1651306 97655.21875 245.1905518 115796.6953125 255.2121735 41095.765625 273.2226257 3263572.25 274.2262878 25334.130859375 299.2018738 282279.53125 308.7063599 18605.130859375 317.2123718 10540438 318.2157288 73344.03125 END IONS BEGIN IONS SPECTRUMID=1799 NAME=15S-HpEPE (LMFA03070013) SMILES=C(/C/C=C\C=C\C(OO)C/C=C\CC)=C/C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,13-3-,17-14+ ADDUCT=[M-H2O-H]- PEPMASS=315.2000 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=53 50.37751007 1361.1995849609 55.54679108 1375.1365966797 57.03455734 3603.455078125 58.1268692 1448.6024169922 59.01386642 12807.576171875 83.05020142 2234.4106445313 85.32109833 1354.0606689453 89.50987244 1473.8194580078 93.07104492 1691.3217773438 95.05018616 4365.3969726563 97.0962677 1425.4106445313 103.3168411 1718.0358886719 106.0419235 1264.8721923828 107.0866241 5953.888671875 109.0659943 4363.9848632813 111.0815964 96349.265625 113.0973663 1864.8883056641 118.6330185 1347.3920898438 121.1023331 9231.796875 121.5575562 1416.2036132813 123.6619644 1499.7301025391 133.1022339 2448.966796875 133.7754517 1436.0959472656 135.0815582 2171.978515625 137.0972748 26119.35546875 137.1311646 1576.7352294922 147.1179962 13830.256835938 149.0973663 5392.0786132813 151.1128845 5352.52734375 153.092041 2108.9357910156 159.1181641 5801.1650390625 163.1130066 11881.76953125 165.8374481 2112.4765625 174.1051178 1782.9400634766 175.1493378 13146.612304688 177.0922852 1914.0998535156 177.1285553 4662.9057617188 179.1079102 3141.447265625 187.8352051 1481.0405273438 189.12854 2387.49609375 191.1080322 4756.5380859375 201.1287079 8637.142578125 202.615921 1654.1752929688 203.1078033 10310.353515625 210.3417511 1736.7877197266 215.1436615 1924.896484375 217.1600037 6024.9638671875 219.1390991 37494.2421875 253.1970367 2392.6018066406 271.2068481 79263.625 297.1860657 15584.52734375 315.1966858 277914.5 316.2001038 3115.0212402344 END IONS BEGIN IONS SPECTRUMID=1800 NAME=15S-HpEPE (LMFA03070013) SMILES=C(/C/C=C\C=C\C(OO)C/C=C\CC)=C/C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,13-3-,17-14+ ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=199 51.08986308 111.9252243042 51.62008232 111.4669265747 51.67199341 99.7681884766 52.10210003 117.2671356201 52.44628721 100.8499069214 54.0759007 107.3378982544 54.31923238 109.1473770142 55.85523054 94.6827926636 56.72164168 102.2723312378 56.91809943 96.6304855347 57.03466656 1476.2222900391 57.09412612 107.758895874 58.11973676 108.3712768555 59.01386963 6361.548828125 59.18813826 105.2847671509 59.23458158 96.349105835 59.43179447 92.3075942993 60.13086969 121.1778945923 60.29178685 118.9297866821 61.86170921 94.1269454956 63.20396181 99.0180740356 63.57782417 100.2981109619 64.61318053 106.3473434448 64.99615972 104.6128463745 65.03978595 115.1091842651 65.04523595 91.18409729 67.05543652 470.3295593262 67.6399526 99.6386032104 68.31176266 106.155090332 68.72502875 103.608543396 69.01200299 98.834526062 69.0347618 435.652923584 69.25510583 110.2019882202 69.29604034 101.8677368164 70.43563121 103.0918731689 70.99543926 112.791809082 71.19947924 93.7680435181 71.39726823 122.9848709106 72.77328668 98.0081939697 72.93517701 106.1886978149 74.14213803 108.7019195557 75.03719424 111.6765518188 76.00725833 110.2080078125 76.10663669 130.2818908691 76.7142264 97.9155426025 76.7202233 109.6538085938 77.22453789 113.3273925781 79.21697461 97.9838867188 80.22082262 133.4356994629 80.6162136 103.9921417236 80.92734997 101.3933563232 81.03483424 122.2790374756 83.05039206 404.6113586426 85.56470497 115.6474456787 87.80269595 118.6733856201 88.91915636 104.3711929321 91.13267356 101.5998687744 92.02684091 118.8399963379 92.15415636 100.5476303101 92.48913479 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101.3509902954 252.8941699 100.0737380981 254.227835 116.5178070068 258.171978 129.8125152588 263.7681868 135.1555938721 264.8540753 120.6793746948 265.149063 157.2684783936 265.7605024 135.64453125 267.4659697 104.7365570068 271.2068799 4503.8950195313 274.0554823 122.4551696777 278.7281478 103.1223754883 293.4046134 118.8493423462 293.6819596 108.6644744873 295.2375874 99.9191360474 295.7153718 102.8027801514 296.7255815 100.600112915 297.1869098 509.8656616211 298.9879819 111.1858901978 299.2027052 125.2568054199 312.6911697 114.5818023682 315.1966771 2437.7683105469 332.0356285 105.3614807129 333.1165749 105.9454345703 333.2081272 278.3971252441 343.7265456 110.0482177734 343.9151632 118.0381240845 346.3251047 127.50390625 350.4579392 105.2913970947 END IONS BEGIN IONS SPECTRUMID=1801 NAME=16,17-DiHDPE (LMFA04000042) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/b7-5-,8-6-,13-11-,14-3-,15-12- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=89 50.28953934 1691.2634277344 52.90495682 2038.9207763672 55.45478439 1583.1958007813 57.03463364 1739.6257324219 57.69743347 1563.16015625 58.00605392 40127.7109375 59.01389694 39211.0078125 61.58469009 1551.8540039063 64.26258087 1581.7106933594 67.05565643 1738.9638671875 69.03462982 2041.7145996094 71.01396942 5623.4877929688 73.02957916 73246.4765625 76.16738129 1889.6815185547 81.07093048 2429.4052734375 81.08209991 1891.2896728516 83.05032349 2939.8669433594 84.02161407 1897.111328125 85.02964783 3485.0053710938 86.63184357 1618.2420654297 93.07111359 1906.1474609375 95.05019379 3977.6245117188 96.90068054 1696.0836181641 97.06604767 4035.2272949219 99.04525757 2587.8334960938 99.08163452 4096.8725585938 99.12799835 1637.5129394531 99.16714478 1654.2722167969 99.92593384 5172.2734375 100.9212036 1794.5244140625 104.5543823 2138.6457519531 105.0711823 2142.3068847656 107.0868607 16626.8515625 109.0659256 11945.115234375 110.0373611 2549.927734375 111.0451965 1807.3173828125 111.0817871 7054.8076171875 119.086586 2779.2084960938 121.0661011 4991.3627929688 121.1024628 15405.5703125 123.0818787 1644.8603515625 124.60392 1510.4219970703 125.0607986 4856.7114257813 125.0974731 4574.5981445313 127.076561 71427.203125 130.511322 1644.7886962891 133.1028137 3917.7414550781 135.1181335 25199.115234375 136.0532837 2235.0344238281 137.0968628 2485.7578125 139.0763855 2555.7504882813 147.1182556 5220.3471679688 153.6741333 1981.1204833984 161.1337585 11794.655273438 162.9266205 1601.4577636719 163.0763855 9278.15234375 163.1125641 1943.5716552734 173.1334686 4251.2470703125 177.0920105 5107.9936523438 179.1079865 4301.6694335938 187.1492004 1963.2379150391 189.1649933 84045.4453125 201.1646881 9263.7822265625 205.1236572 3532.009765625 207.1391296 2344.03515625 211.1490021 4133.203125 213.4536743 1793.1358642578 215.1442719 6563.4521484375 217.1597137 3580.4055175781 219.1391602 5620.314453125 219.1756134 4174.7509765625 227.1806641 1899.4835205078 229.1599579 22022.572265625 233.1548309 362312.84375 235.1702881 1973.8118896484 245.1548615 18608.15625 247.1708374 16013.80859375 255.1393433 2986.6018066406 261.1499939 7631.8696289063 263.1655579 22546.08203125 273.1498413 6618.5141601563 274.1577148 23638.873046875 281.227356 18146.521484375 291.1603088 33624.890625 299.2390442 9794.5419921875 325.2179565 15516.02734375 343.226593 48898.8359375 361.2371826 1091531.5 362.241333 4645.73046875 END IONS BEGIN IONS SPECTRUMID=1802 NAME=16,17-DiHDPE (LMFA04000042) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CC)(=O)O FORMULA=C22H34O4 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325.2176819 16123.123046875 343.226593 44136.421875 359.2209473 1914.6788330078 361.2371826 299333.15625 362.2399597 1911.6345214844 END IONS BEGIN IONS SPECTRUMID=1803 NAME=16(17)-EpDPE (LMFA04000037) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=274 50.56416965 66.6509017944 50.67768541 65.7849502563 50.77142205 76.8956069946 50.77179705 89.8202896118 50.77214792 79.358795166 51.42192017 77.9254150391 51.49449407 89.4077606201 51.60431042 67.3513031006 52.09265697 67.8347854614 52.29874864 78.4143753052 52.43576271 74.1212234497 52.52969024 78.01171875 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4990.296875 245.3865938 70.7558364868 246.1627718 83.317741394 247.1703285 1111.8521728516 247.748278 82.802734375 250.9596274 72.1220016479 257.775275 77.9732894897 261.1494669 562.7545776367 261.6269056 80.2515106201 265.1822333 87.9341812134 267.1410828 74.7317886353 269.0079124 86.007270813 273.1498388 858.5530395508 274.157594 9176.9384765625 281.2276083 7431.9521484375 285.5787113 72.2668609619 286.9191163 75.2474136353 287.2400602 80.8990783691 291.7807306 84.2381286621 294.2416515 72.4499130249 299.2382992 3807.3815917969 308.4423812 70.4622573853 314.6473747 71.8967895508 318.0624534 74.2067108154 325.2175273 5586.81640625 339.6890345 69.2521820068 343.2263976 27364.837890625 346.05309 72.7993087769 350.35941 74.9869613647 356.6914663 69.5902862549 357.2184686 73.0738372803 359.5005117 78.9356079102 361.7794454 73.5620956421 END IONS BEGIN IONS SPECTRUMID=1804 NAME=16(17)-EpDPE (LMFA04000037) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CC)(=O)O FORMULA=C22H32O3 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363.3464608 84.6751785278 370.1176573 85.5969238281 END IONS BEGIN IONS SPECTRUMID=1805 NAME=17R-HDHA (LMFA04000072) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m1/s1 ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=102 54.03035355 1736.1920166016 57.03470993 7178.73046875 59.01389313 66118.484375 62.13198471 1583.2913818359 63.90912247 1752.3248291016 65.03986359 2441.2453613281 67.05532074 12119.224609375 68.71273804 1775.1313476563 69.03462982 13952.24609375 69.72399902 1750.8924560547 71.01395416 5015.203125 71.05031586 2275.0803222656 81.07112885 5581.8759765625 81.19986725 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5034.4663085938 245.1548309 239091.453125 245.1897278 6325.61328125 246.163208 3259.7932128906 247.1708527 26569.619140625 253.1956177 1907.2491455078 255.1392822 5060.3090820313 273.0126648 1759.1169433594 273.1500854 28838.810546875 274.1576233 62435.65234375 281.2276611 321699 299.2382507 61224.51953125 315.2322998 1865.1948242188 325.2176208 199341.984375 343.226593 708437.8125 344.2297974 3883.6257324219 END IONS BEGIN IONS SPECTRUMID=1806 NAME=17R-HDHA (LMFA04000072) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](O)C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m1/s1 ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=108 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119.0867233 22814.873046875 121.065979 60021.078125 121.1024017 47411.609375 123.0814896 2642.2878417969 131.0869904 4517.9829101563 133.0659027 1692.1154785156 133.1023712 36564.79296875 134.0740051 6119.8696289063 135.0816193 2521.2729492188 135.1180115 29228.154296875 137.0972748 11482.39453125 143.0868073 3857.744140625 145.1024323 5744.5517578125 147.0815887 11926.5 147.118042 92736.4765625 149.0970306 1709.6243896484 149.1336823 10560.291992188 151.1130219 5201.1372070313 152.0842285 3429.767578125 153.0920105 3986.1765136719 159.1179047 11549.6640625 160.7406158 1810.1545410156 161.133728 12847.895507812 163.0766754 5807.3608398438 163.1133423 3460.4177246094 163.1493378 3927.4348144531 167.1078339 9432.1787109375 169.1022491 1878.9187011719 173.0971985 1743.9644775391 173.1336517 63113.50390625 175.1128082 7318.0317382813 175.149353 16250.387695312 177.0924835 2249.3103027344 181.1240387 1667.0590820313 185.1331635 3021.66796875 187.1494293 7467.59375 189.092041 2087.41796875 189.1650238 11302.454101562 189.2476959 1791.4620361328 191.108017 2306.75390625 193.1233673 4759.7241210938 199.1488342 8500.3916015625 201.1650085 185104.546875 202.2741089 1628.5654296875 203.1079254 1917.6970214844 203.1802368 5277.5776367188 205.1234589 3713.2458496094 207.1394501 3783.2995605469 211.149765 2419.9868164063 213.1648865 1997.0858154297 215.1440125 2669.0422363281 217.1242065 2954.3151855469 219.1392059 5195.8862304688 227.1439819 5735.5126953125 227.1807098 40216.51171875 229.1600037 36996.21484375 231.1396179 4139.0825195313 245.1548462 100082.953125 247.1705627 26412.224609375 253.1965332 3124.9016113281 255.1389008 5535.1259765625 265.1825867 2109.9702148438 271.2065125 2339.2697753906 273.1500549 18896.552734375 274.1577759 32294.66796875 281.2276611 174635.609375 299.2384033 30403.83984375 300.3237 1738.6075439453 307.2056885 1927.3690185547 325.2176514 65181.140625 337.0300293 1936.810546875 343.2267456 104057.453125 END IONS BEGIN IONS SPECTRUMID=1807 NAME=19,20-DiHDPE (LMFA04000043) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=53 57.03457642 17798.94140625 59.01390076 18905.498046875 59.05018234 3559.2473144531 67.05534363 2696.3107910156 69.03465271 2343.67578125 71.01378632 1882.7451171875 71.05020905 7767.3798828125 76.22092438 1406.7945556641 78.27190399 1532.5010986328 85.0295639 6920.9609375 87.04518127 114640.46875 87.71485901 1597.1320800781 96.70809174 1543.1629638672 97.06621552 3078.8891601563 99.80635834 1541.080078125 101.0609207 6069.5395507813 101.4660416 1469.4057617188 107.086731 6082.2456054688 110.9448929 1648.4466552734 112.3678284 1452.1141357422 121.102005 3227.9375 124.2492142 1555.1085205078 124.6880722 1646.0877685547 133.1024475 4851.1538085938 135.118103 4472.51171875 144.3001404 1557.4156494141 147.1180573 4305.3178710938 149.1337585 2899.4489746094 161.1337585 2096.4711914063 163.0767365 3388.5942382813 175.1490326 7897.8598632813 187.1495209 2582.6196289063 195.1394043 1895.8063964844 201.1647644 2011.9556884766 223.648941 1803.6854248047 227.180542 2436.2800292969 229.1962128 58925.0546875 241.1960144 7020.5859375 255.1755524 1930.5999755859 273.1861572 117559.4921875 275.2033997 1818.6116943359 281.2275696 12346.180664062 285.1860352 11575.537109375 287.2012024 4126.9658203125 299.2381287 7572.6875 303.1967468 13859.71875 317.2492065 1937.3811035156 322.2554016 1644.4989013672 325.2175598 13314.4609375 343.226593 30096.716796875 359.2210388 3085.2531738281 361.2370911 526243.5625 362.2406006 2205.3256835938 END IONS BEGIN IONS SPECTRUMID=1808 NAME=19,20-DiHDPE (LMFA04000043) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=57 57.03462219 34743.26953125 58.00595474 3949.3896484375 59.01387024 33006.6796875 59.01560593 2788.1022949219 61.78299713 1509.9399414063 67.05532074 2194.7436523438 67.38117218 1235.078125 68.16531372 1384.6149902344 69.03469086 3374.6733398438 71.01395416 3475.8449707031 71.05027008 9606.8349609375 73.02968597 2778.0876464844 77.8836441 1548.9180908203 85.02960205 9514.705078125 87.0451889 149990.75 87.92722321 1636.4611816406 93.07102966 3148.0622558594 94.00403595 1817.6845703125 95.05021667 2426.2883300781 97.06595612 2752.3500976563 101.0608444 6432.720703125 107.0865631 4383.3247070313 113.5577393 1528.5418701172 117.0707474 2481.4584960938 119.0868149 2088.287109375 120.1545029 1644.0119628906 121.1025543 3693.7995605469 133.1023102 5005.2094726563 135.1178589 2455.0915527344 147.1180115 6139.5874023438 149.1334229 3093.560546875 161.1333771 2796.3989257813 163.0767365 2018.0012207031 167.1078339 1941.1812744141 175.1492767 11353.578125 180.8345184 1736.3596191406 183.3620758 1660.8035888672 183.7803955 1404.0179443359 187.1495667 2199.0852050781 195.1394348 1656.5876464844 201.1647797 3101.1118164063 229.1963043 55212.53515625 241.1959991 8337.673828125 259.1696777 1580.8370361328 259.2080078 2167.3388671875 271.1695862 1761.5598144531 273.1862183 96113.703125 281.2276917 13949.016601562 285.1858521 9956.8837890625 299.2385254 6042.8642578125 303.1968689 11541.88671875 315.2330017 2400.8869628906 317.2503662 2814.3864746094 325.2176819 8445.84375 343.2268066 20717.53515625 359.2215576 2045.0198974609 361.2373047 117695.7890625 END IONS BEGIN IONS SPECTRUMID=1809 NAME=19(20)-EpDPE (LMFA04000038) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=52 57.0346489 10143.532226562 59.0138855 23945.724609375 64.77970886 1838.8486328125 67.055336 3986.6528320313 67.53450012 1670.5709228516 69.03475189 1528.1239013672 71.01394653 2428.0849609375 71.0503006 28933.505859375 83.05033112 1601.0184326172 85.39927673 1640.19140625 91.05523682 1471.8519287109 93.07098389 5473.8017578125 95.04444885 1422.4975585938 97.0660553 8394.1650390625 97.29743958 1546.7371826172 105.0711136 3859.9997558594 107.0866776 11981.624023438 111.0816116 1928.5623779297 117.0711365 3091.5480957031 119.0866776 2521.4235839844 121.1021881 8068.5009765625 121.2957764 1532.5576171875 123.0816498 4196.1630859375 133.1025543 9739.763671875 135.1179199 7816.6689453125 147.117981 6400.7612304688 147.9215698 1497.8137207031 149.1338806 2675.77734375 149.9369202 2038.0939941406 159.1177979 3230.5573730469 161.133728 3619.9829101563 173.1338501 2459.4719238281 175.1494141 4131.2944335938 187.1492157 6935.458984375 207.1392212 3327.3859863281 213.1659546 1834.3596191406 215.1794281 2165.3984375 227.1810303 6883.798828125 241.196106 24585.015625 245.1915436 6054.0854492188 247.1712036 2227.2290039063 255.1745911 1791.76171875 259.1700745 1641.6257324219 271.1706543 1949.5521240234 274.8862305 2008.9865722656 281.2275696 45432.67578125 282.3943787 2144.9345703125 285.1861877 21076.80859375 287.2026367 2174.4641113281 299.2383423 42196.828125 325.2176208 26378.171875 343.226593 97576.90625 END IONS BEGIN IONS SPECTRUMID=1810 NAME=19S-HETE (LMFA03060074) SMILES=C(/C/C=C\C/C=C\CCC[C@@H](O)C)=C/C/C=C\CCCC(=O)O FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-/t19-/m0/s1 ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=54 50.33263397 1627.5571289063 57.03464127 9412.61328125 57.40762711 1681.7385253906 59.01387405 30574.072265625 71.01379395 4212.0205078125 83.05028534 3856.638671875 87.97264099 1758.9627685547 91.10858917 1752.4619140625 93.07087708 2442.7724609375 94.42337036 1538.5004882813 96.52903748 1448.7628173828 97.06586456 2307.345703125 101.8968048 1631.1817626953 107.0256042 1587.1818847656 107.0866852 6874.7265625 112.0836868 1660.087890625 121.1023331 6939.3383789063 125.0973206 2656.1335449219 135.118103 8585.7607421875 136.8946533 2782.8649902344 139.113205 2127.9655761719 139.2371521 1560.5107421875 139.9077301 2175.0708007813 145.6170349 1556.2214355469 149.1335297 4832.0869140625 163.0769196 1867.6303710938 163.1483917 2143.6032714844 175.1492767 2839.1403808594 177.0916595 3766.9877929688 177.1650238 4474.6928710938 181.3712311 1744.8626708984 183.8974609 2263.5241699219 186.7966156 1470.9954833984 189.1642151 2593.1918945313 203.1802216 4787.7026367188 209.765152 1714.5086669922 223.1700287 2140.5573730469 231.1758575 3050.6120605469 231.2118225 39791.42578125 233.8829193 1689.3562011719 245.1914825 2962.7751464844 257.1907654 3982.9519042969 257.2274475 16523.09375 258.4768982 1604.7133789063 259.2062988 9962.76953125 273.2229919 6670.5815429688 275.2017212 172842.03125 275.2377625 33854.8984375 276.2051086 3081.7385253906 283.2073669 2948.0114746094 301.2174988 130330.390625 317.2120667 5233.455078125 319.2279358 1242595.625 320.2314453 9376.212890625 END IONS BEGIN IONS SPECTRUMID=1811 NAME=19S-HETE (LMFA03060074) SMILES=C(/C/C=C\C/C=C\CCC[C@@H](O)C)=C/C/C=C\CCCC(=O)O FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-/t19-/m0/s1 ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=60 55.60557556 1644.8962402344 57.03460312 16026.55078125 58.44424438 1675.8424072266 59.01386261 55872.2734375 67.05561066 2034.4962158203 68.33341217 1786.7271728516 69.03479767 1738.3377685547 71.01383209 8887.6435546875 71.05021667 1772.1755371094 72.36930847 1506.8895263672 79.98958588 1505.6098632813 83.05030823 3794.4948730469 87.50965118 1499.6943359375 92.92337799 1678.5598144531 93.07090759 2647.607421875 94.11051178 1609.4475097656 105.0707016 1860.8012695313 107.0865631 7835.6240234375 109.0657043 1603.3806152344 111.0816879 2257.0288085938 121.1023254 11150.268554688 133.1021881 1914.2829589844 135.1180115 10417.262695312 136.8942871 3809.7666015625 139.1129303 2997.2150878906 139.9077759 2287.3088378906 141.0930481 1426.1231689453 149.1339874 7255.2504882813 155.1078644 1735.7327880859 163.0765228 2959.2133789063 163.1491547 2154.2270507813 167.144043 2726.2600097656 175.1490173 2031.3851318359 177.0921936 6584.0986328125 177.1648102 4711.2763671875 181.1236725 1927.5531005859 181.1600189 1792.6932373047 183.897995 3174.6044921875 191.1080475 2987.4895019531 193.7880859 1715.0994873047 203.1802673 6548.8002929688 205.1236725 1661.25390625 223.1702881 2926.8630371094 229.1962433 2211.56640625 231.1752625 2140.2570800781 231.2119751 40256.64453125 249.1862946 2464.5932617188 257.1913757 3204.8237304688 257.2279663 13062.859375 259.2071533 11192.459960938 261.186676 1832.8546142578 273.2226257 6991.4638671875 275.2017822 159371.796875 275.237854 32556.0546875 283.2058716 4769.775390625 301.2174683 125536.984375 308.054718 1853.3807373047 317.2129517 5799.4111328125 319.2279968 570963.9375 320.2305298 3004.6713867188 END IONS BEGIN IONS SPECTRUMID=1812 NAME=19S-HETE (LMFA03060074) SMILES=C(/C/C=C\C/C=C\CCC[C@@H](O)C)=C/C/C=C\CCCC(=O)O FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-/t19-/m0/s1 ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=35,45,55 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=64 57.03458023 16997.92578125 58.92922592 1427.1301269531 59.0138588 90609.203125 66.66835785 1587.2542724609 67.00159454 1621.6392822266 67.05537415 4162.3012695313 67.65058899 1576.7872314453 69.03458405 1809.1434326172 71.01391602 11886.725585938 71.05019379 3254.3239746094 72.52494812 1468.6284179688 76.57518768 1582.9979248047 78.31257629 1479.6171875 81.0345993 1787.9644775391 83.05021667 8758.86328125 91.05518341 1691.6837158203 93.07099915 3253.7409667969 97.0661087 3095.2458496094 107.0866623 10737.774414062 111.081665 2429.1696777344 119.0866547 1886.5010986328 121.102356 6432.1162109375 125.0974197 1956.6010742188 127.0766144 2250.3930664063 133.1022949 2324.9255371094 135.1177521 9084.099609375 136.8945465 1642.0703125 139.113327 2360.8293457031 139.9076996 1497.2829589844 141.0927277 1739.953125 149.1337585 7372.2622070313 153.1284943 1466.3674316406 163.0764771 2509.2204589844 163.1494598 2551.6669921875 163.2978973 1455.1112060547 163.3975067 1427.8878173828 175.1489258 2546.7463378906 176.5388184 1592.3981933594 177.0919952 5802.9033203125 177.1649017 4350.9140625 181.1595612 1781.3143310547 184.1273499 1446.9158935547 185.010788 1386.5025634766 191.1076813 2834.8608398438 191.117691 1441.6456298828 203.180603 8101.5991210938 216.2176361 1693.2147216797 217.7991638 1356.4135742188 219.1395264 2125.46484375 231.175705 2610.8188476563 231.2117462 14328.333984375 247.206192 2368.4162597656 249.1869507 2342.2028808594 257.1920166 3308.8217773438 257.2280273 8749.2978515625 259.2068176 8696.4208984375 273.1857605 1956.5422363281 273.2221069 4435.3012695313 275.2017822 92741.1875 275.2376404 12435.658203125 283.2071533 1577.4332275391 301.2174988 47292.1640625 317.2125549 3572.3579101563 319.2280884 104283.9453125 END IONS BEGIN IONS SPECTRUMID=1813 NAME=20-carboxy-LTB4 (LMFA03020016) SMILES=C([C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCC(=O)O FORMULA=C20H30O6 INCHI=InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 ADDUCT=[M-H]- PEPMASS=365.1970 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=83 50.29098129 4592.0844726563 57.03466034 26285.68359375 59.01387405 162865.921875 65.03962708 4427.9282226563 69.03464508 26547.359375 71.01392365 65397.1328125 75.18660736 4269.9086914063 77.79062653 4314.6313476563 79.61706543 4544.1865234375 81.07089996 4803.3759765625 83.05036926 12327.345703125 85.06593323 8284.3095703125 87.06569672 4492.6533203125 92.91616821 4045.3957519531 93.03469086 10008.971679688 94.62268829 4311.9975585938 105.0709457 5296.2709960938 108.0581894 29984.12109375 109.0659256 22929.59375 111.0453568 34688.1640625 113.0247192 15207.538085938 115.0401688 67324.265625 121.0659866 5705.8012695313 123.0816498 52842.7421875 124.0531921 5664.9399414063 125.0971909 11429.649414062 128.5713501 4227.3530273438 129.0558777 130114.078125 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235.1338654 9258.0048828125 241.1956329 10782.533203125 249.1496429 24661.021484375 259.2071533 16952.38671875 267.1765442 4905.353515625 269.1546021 10760.40625 275.165802 31011.21875 276.111908 4261.486328125 285.186554 38678.4140625 287.1653137 26605.625 293.1761475 16559.71484375 303.1968689 78601.625 305.1755066 11870.537109375 311.1653748 32558.5546875 329.1763611 96945.234375 347.1853027 425070.96875 365.1959229 3552367.75 366.1997681 17841.44921875 END IONS BEGIN IONS SPECTRUMID=1814 NAME=20-carboxy-LTB4 (LMFA03020016) SMILES=C([C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCC(=O)O FORMULA=C20H30O6 INCHI=InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 ADDUCT=[M-H]- PEPMASS=365.1970 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=104 57.03459167 49621.71875 57.93662262 2775.2766113281 59.01386261 291121.125 65.03962708 6719.4077148438 67.0552597 3927.1313476563 69.03462219 45750.28515625 71.01387787 117295.71875 81.07089996 5096.2236328125 83.05027008 19195.744140625 85.06578064 9221.03515625 93.03455353 18774.900390625 95.05020905 11571.778320312 97.06581116 7579.7817382813 105.0709991 5050.7861328125 107.0502319 11098.662109375 107.0864639 8491.6318359375 108.0581131 39621.8828125 109.029747 4167.1381835938 109.0659485 52349.06640625 111.0452042 52832.98828125 111.0816498 5103.2719726563 113.0245361 22241.37890625 115.0351181 5230.2807617188 115.0401535 85693.328125 116.9996414 3099.501953125 117.0710144 3669.8735351563 123.0762711 4458.3447265625 123.081604 82934.6328125 124.0529938 7588.9130859375 125.0970306 12786.838867188 129.0557861 175848.75 133.0653381 3895.2543945313 133.1023102 12791.26171875 134.0737 31228.677734375 135.0817413 25866.123046875 135.1182404 5645.7138671875 137.0610352 4911.2387695313 137.0973358 4972.57421875 139.1125793 4592.150390625 141.0560455 17551.009765625 141.0921936 120032.28125 147.081665 39493.71875 149.097229 4443.3037109375 150.0689392 4399.59375 151.0762482 6107.4443359375 151.1129456 40735.45703125 152.2126312 3303.2114257813 152.8650208 3031.12109375 153.0558472 11388.977539062 155.0718994 14785.190429688 159.0812836 9345.3203125 161.097229 43030.9453125 161.1336517 7215.69140625 163.076355 7101.8745117188 165.092041 5137.9282226563 167.0715485 9797.2431640625 169.0870514 142759.65625 169.8035431 3401.0539550781 175.1122589 5800.7138671875 176.0840149 5555.3212890625 177.0920868 28346.26171875 179.0710907 14392.85546875 179.1077881 3991.279296875 181.0870361 23769.2265625 183.1027374 16895.13671875 187.112381 4888.7778320313 189.1287537 7770.0825195313 189.1645966 5141.328125 193.1234894 4767.4311523438 194.4323425 3209.5866699219 195.1027069 197773.6875 205.0867615 18729.658203125 205.1233215 12394.791992188 205.159729 12624.1875 206.0949249 49373.12109375 207.1390991 5313.2065429688 215.1439819 14133.005859375 217.1233826 9871.8837890625 221.1188965 3935.4702148438 225.1490173 3156.3764648438 231.1391602 8411.0068359375 231.1753387 8379.8115234375 233.1544342 24471.44140625 235.1338806 12057.4375 241.196106 13438.032226562 243.1754913 7049.7275390625 249.1496582 24912.88671875 259.2061768 7164.2241210938 267.175415 4450.3701171875 269.1542664 4773.314453125 275.1651306 31970.23828125 285.1861877 43269.15234375 287.1653442 36054.91796875 293.1761169 17702.994140625 303.1965332 89572.171875 305.1757202 15043.310546875 311.1656799 33124.90625 321.1705322 3994.5456542969 321.2080994 5770.7065429688 329.1760254 125249.96875 347.1850586 434201.78125 365.1958008 1569333.5 366.1990051 5244.8784179688 392.5162354 3137.1364746094 END IONS BEGIN IONS SPECTRUMID=1815 NAME=(+/-)-20-HDoHE (LMFA04000033) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=108 50.1741066 1919.888671875 50.438591 1807.1799316406 50.4667778 1712.7263183594 57.03464508 24426.080078125 59.0138855 78795.7734375 62.98984146 1873.5224609375 65.03981018 3576.9250488281 67.05541229 17451.298828125 69.03468323 8332.8271484375 71.01396179 5972.73828125 71.05030823 92409.03125 74.67765808 1783.0935058594 79.813797 1841.1494140625 81.07099152 9967.5146484375 83.05033112 4115.953125 85.06589508 4059.3095703125 91.05543518 6880.3198242188 93.07106781 24270.73828125 95.08664703 5506.3891601563 97.06591797 20084.09765625 105.0711441 13565.673828125 107.0867004 59020.05078125 109.0663147 2195.1875 109.1024399 4231.8994140625 109.6042557 2199.2841796875 117.0711212 8095.498046875 119.0867538 26443.36328125 121.0659485 2006.1956787109 121.1023941 42452.30859375 123.081665 7427.5966796875 127.0767746 2067.5524902344 128.7499847 2046.9908447266 131.0868683 6407.3208007813 133.102417 85657.5546875 135.1119843 3491.1547851563 135.1180725 41452.91796875 136.4999237 1845.9708251953 137.4494476 1859.1285400391 141.0923462 2353.5317382813 142.322113 2214.9072265625 143.0866547 8113.6879882813 145.1023407 14674.661132812 145.4097748 1829.5081787109 147.117981 26659.173828125 149.0606384 3162.7265625 149.0973816 2341.2158203125 149.133728 24556.775390625 152.112915 1960.4272460938 153.0922699 4165.5913085938 153.1292572 2456.9870605469 157.1026306 4167.2729492188 158.1106567 3606.3845214844 159.1180573 29229.6484375 161.1334839 23189.064453125 163.0764313 6801.3872070313 163.1489868 5277.9477539063 167.1076508 2187.55859375 169.5813446 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271.1707458 7787.8603515625 271.2063599 2756.6721191406 273.1855774 2601.0544433594 281.2276917 312702.09375 285.1862183 193014.421875 287.2022095 8292.7841796875 297.2217407 2661.0910644531 299.2383118 247807.03125 300.2400818 1979.2830810547 325.2176514 281687.5 328.1755981 2190.9777832031 343.226593 714034.6875 344.1837158 1942.8211669922 344.2310181 2968.9284667969 END IONS BEGIN IONS SPECTRUMID=1816 NAME=(+/-)-20-HDoHE (LMFA04000033) SMILES=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=103 53.70119095 1468.8410644531 53.8128624 1426.6511230469 57.03463364 29344.919921875 57.08060074 1580.1767578125 59.01389313 130063.765625 65.03974152 4895.7568359375 67.05536652 21202.03515625 69.03466797 9279.287109375 71.01382446 8043.509765625 71.05031586 108118.046875 81.07106781 8304.5888671875 83.05038452 9107.2998046875 85.06604767 3211.6604003906 91.05531311 8817.0146484375 93.07108307 19813.751953125 95.05036926 2148.1774902344 95.0868454 4037.0471191406 97.06598663 25537.740234375 105.0710144 14339.235351562 107.0867386 66996.9609375 109.0661087 4732.322265625 109.1021194 3316.7578125 111.0816727 3610.4248046875 113.0609436 1891.4088134766 115.0552902 3971.1782226563 117.0711288 8857.73046875 119.0813065 2128.6452636719 119.0867691 35581.51953125 121.0655289 2383.5393066406 121.1024323 53687.6328125 123.0814667 8305.919921875 127.0768204 2323.4560546875 127.6315384 1613.8061523438 129.0707855 2197.2038574219 131.086853 8443.1005859375 133.102417 111556.140625 135.0817108 2608.7270507813 135.1180878 42357.53125 143.086853 8145.5126953125 143.5842743 2027.0994873047 145.102478 11673.739257812 146.9235687 1688.2375488281 147.1180878 33579.3828125 149.0974579 5231.9965820313 149.1338196 16756.849609375 152.9496918 1690.7314453125 153.0923004 2942.0319824219 157.1024475 4983.1459960938 159.1181335 36041.19140625 161.133667 25623.48828125 163.0766907 6716.4321289063 163.1491547 3843.423828125 167.108902 1588.8454589844 169.1031342 1826.4659423828 171.1184082 5062.1206054688 173.1337891 33614.2265625 175.149292 14783.8515625 177.128067 2081.6701660156 181.1238098 2234.4020996094 185.1337891 6369.6665039063 187.1493225 66667.0625 189.091507 1935.7746582031 189.1284637 2227.9033203125 189.1649933 11493.686523438 193.1241913 1855.4847412109 193.1596222 2403.21875 195.1395874 1917.3399658203 199.1495514 9648.275390625 201.1651917 4458.552734375 203.1077576 2995.6940917969 205.1228333 2085.0932617188 207.1390839 9846.728515625 213.1648407 8470.9619140625 215.1807404 5449.8896484375 217.1595306 2589.6525878906 219.1390228 1798.3299560547 221.1550903 2351.6025390625 225.164856 2853.7021484375 227.1808624 45939.265625 231.1387024 2397.2805175781 233.1550751 3821.4926757813 239.1807251 2625.1145019531 240.6606445 1580.0395507813 241.1964111 177141.71875 243.211853 3253.9448242188 245.1908112 10966.2578125 247.1705322 5735.5732421875 253.1962585 5266.6655273438 259.1704712 5041.326171875 265.1812744 3209.9887695313 267.1753845 2624.5798339844 271.1704407 6177.166015625 271.206665 2335.2915039063 279.2117004 1885.3244628906 281.2277527 206283.6875 285.1862183 86432.375 287.2023621 7573.1596679688 297.2228394 3203.8857421875 299.2383728 123801.5 307.2070923 1817.7116699219 325.1930237 2912.0388183594 325.2176514 96265.9921875 343.2267761 122931.5078125 END IONS BEGIN IONS SPECTRUMID=1817 NAME=20-HEPE (LMFA01050603) SMILES=OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-,15-13- ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=121 56.37522507 2117.6909179688 57.03460693 11937.14453125 58.02930832 2188.7890625 59.01385498 226494.859375 59.99930191 1938.3807373047 65.039711 3151.5285644531 67.05532074 19578.74609375 69.03459167 28201.20703125 70.77761841 2293.8972167969 71.01387787 19590.998046875 71.05039215 7382.4135742188 79.05534363 2803.0322265625 81.03461456 4937.7153320313 81.070961 13508.612304688 83.02061462 2091.8249511719 83.05027008 21590.083984375 85.065979 2689.2932128906 91.055336 11193.537109375 92.89710999 1954.0338134766 93.07094574 16432.01953125 95.05044556 6609.6420898438 95.08683777 5762.2431640625 96.21055603 2139.9973144531 97.06603241 5662.8974609375 105.0709305 19633.75390625 106.0426712 4359.8427734375 107.0866776 49642.3203125 108.058075 2964.7185058594 109.066124 7694.0688476563 109.1025391 6218.390625 109.4501114 2422.7866210938 111.0817413 4058.1455078125 112.531662 1966.0196533203 112.9857788 3396.552734375 113.0611572 2860.521484375 113.0972366 2889.8310546875 115.0552902 3110.8364257813 117.0711823 8798.1591796875 119.0865707 15616.217773438 121.1023102 40901.08984375 123.1181259 4236.3974609375 125.0971603 4344.0268554688 127.0766754 5165.080078125 131.0869293 4112.5732421875 133.1023865 37466.13671875 134.0739441 2413.1015625 135.0816498 3578.638671875 135.1179047 28420.400390625 141.0922394 3648.5422363281 143.0868988 4420.1372070313 145.1022339 4545.9052734375 147.0814056 2686.7358398438 147.1179962 27951.66796875 149.0971069 3135.8740234375 149.1335754 43161.87890625 153.092514 3221.6459960938 153.1285248 2824.0249023438 157.1027069 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2366.9458007813 221.1546326 20003.77734375 227.1809082 6885.8862304688 233.1544189 7872.9033203125 235.1704712 13981.662109375 239.1647644 11454.599609375 241.1959686 3226.947265625 243.2118683 205637.28125 245.1915588 10005.20703125 247.1707611 2994.2006835938 253.1961517 2611.5078125 255.2118683 271670.46875 257.1915588 3155.0583496094 261.1862488 24276.11328125 269.1916809 14950.854492188 271.1705627 3095.3049316406 271.2076721 11922.41015625 273.1863403 13307.28515625 273.2224731 126789.8671875 281.1913757 11739.799804688 287.2017822 243742.125 289.2174072 39257.29296875 297.1871948 3211.6264648438 299.2016907 392279.53125 315.1967163 7036.3061523438 317.2121887 771166.4375 318.2147522 4771.01171875 322.7293396 2445.0202636719 END IONS BEGIN IONS SPECTRUMID=1818 NAME=20-HETE (LMFA03060009) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=57 59.01387787 80987.390625 65.96414948 2777.0939941406 67.05542755 7009.6806640625 69.67022705 2802.3881835938 71.01396942 16112.833007812 81.94194794 3150.8337402344 83.0502243 7869.7880859375 85.06589508 3512.7829589844 87.94219208 3304.1899414063 93.07092285 4372.4721679688 105.0714493 3008.1967773438 107.0866852 16848.4453125 119.0868454 3433.8815917969 121.1023788 19483.78515625 123.0816193 4087.6081542969 123.1180649 4392.314453125 133.1021271 3323.3205566406 135.1179962 18288.509765625 139.1125946 4335.8208007813 147.1180267 5286.2055664063 149.1336365 18240.962890625 153.1282196 4732.3017578125 154.2120361 2864.1845703125 157.4040375 3226.1049804688 163.0767212 3611.2219238281 163.1493988 11545.306640625 166.5901642 3173.37890625 167.1440735 5597.3125 168.5961609 3482.6831054688 176.4137115 3133.0698242188 177.0921021 9489.7041015625 177.1646881 4947.5747070313 189.1649323 3298.6938476563 191.1077423 6868.5883789063 191.1805878 13481.21875 203.1443024 3415.9956054688 203.1806335 10493.61328125 205.1235504 4117.7109375 217.1960754 6082.595703125 223.1709137 4924.6860351563 245.1548157 3258.5639648438 245.1917572 9750.58203125 245.2275391 63178.0625 247.2062378 4386.8486328125 257.2279663 36396.70703125 263.2020569 6492.8647460938 271.2074585 7781.0727539063 273.2225342 51637.078125 275.2381897 141945.8125 275.2573547 6927.2338867188 283.2071533 9317.046875 289.2176208 118637.234375 291.2330933 11344.059570312 301.2175903 317679.09375 317.211731 15844.1640625 319.2279663 3280150 320.2314148 8925.298828125 END IONS BEGIN IONS SPECTRUMID=1819 NAME=20-HETE (LMFA03060009) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=107 50.72208023 1778.2795410156 51.75038147 1706.3845214844 56.09967804 1961.2104492188 57.03473663 6047.3662109375 59.01386642 148389.515625 62.38162613 1966.2788085938 67.05530548 10562.42578125 69.0348053 5977.3994140625 71.01387024 23190.765625 71.02655792 1730.1516113281 71.0504303 6427.7065429688 71.56987 1823.7797851563 71.78290558 1997.5445556641 81.03485107 2976.2719726563 81.07116699 5205.76171875 83.05026245 13690.202148438 85.065979 4078.9506835938 88.91819 2006.5784912109 91.05554962 3750.2785644531 93.07116699 3989.19921875 95.08674622 3583.0134277344 97.06616211 6995.3676757813 99.08169556 2337.8225097656 101.0613022 2457.73046875 101.1551437 1844.8752441406 101.2090454 1984.4556884766 101.6681366 1682.3588867188 104.9596405 1773.7663574219 105.071167 2485.2739257813 107.0866394 19652.345703125 109.0660858 3399.4912109375 109.102623 2995.0249023438 113.0973816 2849.2668457031 119.0869064 6295.2890625 121.1023407 18778.80078125 123.0813904 2510.9772949219 123.1180496 3414.029296875 125.0974731 6241.2915039063 127.1127243 2220.671875 133.1026459 4187.7563476563 135.081665 1962.484375 135.1179199 28079.86328125 136.8946075 2275.6691894531 139.1131592 8193.01171875 139.9085236 3896.1657714844 140.4689026 2059.2629394531 141.0923462 2848.283203125 147.118515 3064.7583007813 149.1336975 23021.779296875 151.1494293 3286.0166015625 153.0918121 2658.7651367188 153.1285553 8430.205078125 155.1079865 4063.4077148438 161.0974121 2267.0227050781 161.1338654 4541.0834960938 163.0767365 8225.4140625 163.1492767 13337.4375 165.1296844 2139.5473632813 165.1654053 2579.1215820313 167.1442719 7859.1064453125 169.124054 1930.3991699219 175.1136169 3016.6889648438 175.1493683 3714.3356933594 177.0920715 17073.169921875 177.1652069 7256.0346679688 181.1602173 3039.9782714844 187.8701477 1885.7197265625 189.164978 5361.4067382813 191.1082306 7605.5141601563 191.1443024 2883.1721191406 191.1806946 14322.956054688 193.160202 2031.625 195.175705 2815.5612792969 203.1448975 2965.0192871094 203.1807556 9035.306640625 205.1235046 5040.615234375 205.1595764 3224.4846191406 206.8270569 2034.1729736328 217.1605072 3734.7502441406 217.1961517 9974.2900390625 219.1384125 3496.2604980469 219.1746826 4204.0908203125 219.2131805 3118.7626953125 223.1706848 7410.2587890625 229.19664 2649.033203125 231.1394501 2143.2915039063 233.1911469 2294.8796386719 241.1803741 2888.2707519531 245.1554413 3053.3369140625 245.1924286 11268.678710938 245.2276306 58267.15234375 247.2071838 6267.650390625 253.3039703 2090.4304199219 257.2276306 42999.5703125 263.2022095 8726.43359375 271.2068787 10587.997070312 273.2226257 69538.5546875 275.2381592 146482.15625 283.2069092 12241.874023438 289.2174683 139277.40625 291.2335205 15536.046875 299.2012024 2665.0378417969 301.2174683 345707.84375 309.3935852 1947.5413818359 317.2127991 17379.67578125 319.2279358 1796391.625 320.2312622 13032.69921875 END IONS BEGIN IONS SPECTRUMID=1820 NAME=20-HETE (LMFA03060009) SMILES=C(O)(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO FORMULA=C20H32O3 INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10- ADDUCT=[M-H]- PEPMASS=319.2279 COLLISION_ENERGY=35,45,55 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=96 53.07126236 1480.3988037109 56.29347992 1600.1495361328 57.03460693 5384.1645507813 59.0138588 213555.5625 60.32408524 1892.6989746094 67.05535889 9934.57421875 69.03461456 6775.3837890625 71.01389313 31851.326171875 71.05020142 5760.2358398438 81.03463745 4191.0170898438 81.07076263 1935.5841064453 81.87180328 1623.2491455078 83.0503006 16743.76953125 85.06595612 6202.5703125 91.05531311 4203.8881835938 93.07099915 6641.8217773438 95.05023193 2158.8061523438 97.0658493 7986.1293945313 105.0710678 2012.9444580078 107.0866776 17480.56640625 109.0658417 5784.2021484375 109.1023483 2182.0329589844 111.0815964 2277.7077636719 111.9921875 1511.0522460938 113.097435 1796.4167480469 114.7457581 1923.7685546875 119.0867386 3354.76171875 121.1022415 19644.060546875 123.0815048 3093.3139648438 123.1177826 1829.1452636719 125.0970917 9561.9306640625 127.0762634 2444.3659667969 127.1127701 2159.865234375 133.102417 3200.5261230469 135.0817871 1807.0146484375 135.1179657 19841.037109375 139.1127625 6750.6279296875 141.0922546 4934.5034179688 145.1025085 1637.3580322266 147.1178894 4827.0600585938 149.1335144 14063.454101562 153.1285858 7622.1005859375 159.0813751 2229.8442382813 160.6725464 1546.1887207031 161.0972137 3108.8293457031 161.1336365 2322.5415039063 163.0765076 9897.787109375 163.1495361 9982.1455078125 167.1075287 2209.720703125 167.1440277 7301.5473632813 170.9078217 1575.6466064453 174.1050415 2232.5063476563 175.1129608 2173.5439453125 175.1490021 3055.4526367188 177.0922089 12875.400390625 177.1647034 3905.015625 177.6150665 1897.7172851563 181.1233063 1628.7218017578 181.15979 3034.8098144531 189.1653748 2422.3767089844 191.1080017 5355.84765625 191.1809387 6368.7465820313 193.1599579 1576.3778076172 195.1392212 2083.8093261719 195.1753082 2355.1435546875 203.1446228 1953.9256591797 203.180542 6270.0024414063 205.1238861 2958.5100097656 205.1598206 2058.1108398438 209.1538544 1757.4427490234 212.4151917 1933.7257080078 212.4657288 1684.4506835938 217.1959686 9734.7890625 219.1390533 2405.5202636719 223.1704559 4417.1547851563 229.1956024 3222.2316894531 235.1703339 2087.6975097656 244.2944641 1573.0849609375 245.1547394 2347.0400390625 245.1927032 7612.1020507813 245.227356 20980.287109375 247.2067566 5642.6259765625 257.2280273 16679.40234375 263.2019043 6089.1362304688 271.2070312 4745.0639648438 273.2226868 32865.40234375 275.2012329 2947.3088378906 275.2381592 53146.4296875 283.2069702 6829.0073242188 289.2174377 89255.828125 291.2328796 9379.48046875 299.2015381 3271.6982421875 301.2175598 131523.0625 317.2123108 9015.986328125 319.2280884 329411.875 320.2309265 2549.1767578125 END IONS BEGIN IONS SPECTRUMID=1821 NAME=20-hydroxy LTB4 (LMFA03020018) SMILES=C([C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCCO FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=62 55.44997406 5597.4985351563 57.03462219 56474.5234375 59.01389313 594020.0625 62.66250992 5258.833984375 62.74682236 5045.0302734375 65.03977203 9064.140625 69.03466034 50788.13671875 71.01391602 279444.125 81.07118988 11493.453125 82.4192276 6144.6528320313 82.88922882 5402.3901367188 83.05032349 15590.8984375 85.06594086 21319.505859375 90.44449615 4804.5981445313 91.05548859 8785.0302734375 93.034729 28191.111328125 95.05034637 9381.533203125 101.0971375 6027.9365234375 104.7428436 6054.2866210938 105.0710831 9564.8671875 107.0504227 17223.947265625 107.0868759 9648.85546875 108.0584106 8404.01171875 109.0659714 62872.9609375 111.0452728 5574.8334960938 113.0244293 37097.71484375 115.0403214 27394.013671875 121.8024902 5461.4736328125 123.0816879 137933.234375 129.0558929 202444.71875 133.1022797 10750.940429688 135.0816803 54805.73046875 141.0559692 20791.904296875 149.1341705 6710.40234375 151.0762939 11318.32421875 151.1128998 117225.7734375 153.0557404 37735.08203125 155.0715942 17703.396484375 155.1080627 11075.240234375 159.0810089 6725.0141601563 161.0974121 56605.203125 161.1338196 7644.0336914063 167.0714874 20945.21875 169.1236115 16078.23046875 177.0921783 37516.8515625 179.0716095 23547.39453125 181.087204 55198.22265625 189.1648865 18482.734375 195.1027832 937476 205.0873718 25796.546875 206.095108 18616.09375 219.1755676 34919.6015625 252.2872925 5571.69921875 261.1855164 23733.568359375 271.2068481 19960.73046875 289.2171021 46090.3984375 315.1964722 33140.3203125 333.20755 444220.125 351.2164612 3799754.25 352.2195435 15035.275390625 361.3054504 5400.3012695313 369.8687744 6043.1762695313 END IONS BEGIN IONS SPECTRUMID=1822 NAME=20-hydroxy LTB4 (LMFA03020018) SMILES=C([C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCCO FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=87 57.03460693 89736.7734375 59.01387024 969250.9375 62.42045212 4069.4497070313 65.03968048 11669.006835938 67.01882172 4638.1206054688 69.03464508 81382.3515625 71.01389313 438158.4375 71.05024719 7247.0864257813 71.23087311 4523.7260742188 81.070961 22790.033203125 83.0503006 31488.916015625 84.79628754 4910.9873046875 85.06583405 22917.837890625 93.03462982 40885.83984375 94.74824524 4827.2900390625 95.05017853 23568.4921875 97.06581116 4179.57421875 98.13719177 4292.7216796875 105.0710144 10617.520507812 107.0502396 22525.8125 107.0867157 13528.948242188 108.0581055 11725.360351562 109.0659637 99974.9609375 111.0451736 19916.240234375 111.0819092 9019.048828125 113.0245514 35862.14453125 114.6630402 4742.2749023438 115.0400772 42946.2421875 121.0660248 8680.119140625 123.0816498 229411.3125 125.0969009 6060.6127929688 129.0558167 300764.5 133.0658569 7574.7124023438 133.1023102 25041.517578125 134.0740814 10059.666992188 135.0816193 71453.21875 135.1178589 12401.1015625 141.0556488 29792.109375 142.0637817 9159.7353515625 147.0817566 7599.5385742188 149.1337433 20179.1015625 151.076355 8496.9462890625 151.1129456 180221.34375 153.0560303 40329.8359375 155.0714417 32811.3984375 155.1077576 16499.1640625 159.0817719 8657.2431640625 161.0973206 66580.2109375 161.1338196 13403.556640625 163.113327 7115.3349609375 163.1496887 5877.1977539063 167.0714722 20057.107421875 168.0796356 7485.0703125 168.7596893 4559.990234375 169.1233368 11799.481445312 170.3272552 4603.5703125 177.0921478 52233.37890625 179.0715637 38324.3046875 179.1072998 5819.9975585938 181.0870667 72356.5078125 181.7980652 4969.5639648438 189.164978 33256.921875 191.1437683 4869.9077148438 191.8293457 4331.1372070313 195.1026917 1044636.1875 196.1058655 6592.8784179688 205.0871277 43594.625 206.0947266 18933.296875 217.1597137 8406.759765625 219.1755829 41864.90234375 231.175705 5649.3515625 235.1696167 5069.3095703125 243.1749573 6335.2602539063 261.1858215 34181.7578125 269.8260803 4220.7026367188 271.2073669 21748.96875 273.1862488 9691.560546875 289.2174377 44317.46484375 307.1921692 5453.1420898438 307.2271729 4467.5102539063 313.2850952 4331.5595703125 315.1967468 52036.3671875 333.1708984 6046.4409179688 333.207428 404834.9375 351.2164001 1414207.5 352.2200012 11472.791992188 374.4554749 4801.6943359375 END IONS BEGIN IONS SPECTRUMID=1823 NAME=22-HDHA (LMFA01050604) SMILES=C(=C/C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO)/CCC(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=128 56.86394501 2381.6499023438 57.0345192 15002.29296875 59.01384735 266751.15625 61.84249878 2201.5244140625 64.19760132 2092.9067382813 65.03980255 5252.798828125 67.055336 32536.408203125 69.0345993 37449.3203125 71.01387024 31718.583984375 71.05027008 6109.8564453125 81.07098389 16508.84375 83.05020142 14590.0625 85.06591034 3744.5017089844 91.05530548 14202.653320312 93.03448486 2656.353515625 93.070961 32477.166015625 93.21193695 2285.1416015625 95.05039215 10866.216796875 95.0867691 5683.4326171875 97.06598663 7836.1323242188 105.0709686 30281.685546875 107.0866547 85750.171875 108.0580521 2688.8627929688 109.0660934 6248.8481445313 109.1024246 4290.9770507813 111.0818176 3401.7907714844 113.0607605 2962.1633300781 115.0552979 6550.3168945313 117.0708923 12167.619140625 119.0505219 2286.1755371094 119.086647 40551.23828125 121.1023102 71706.3984375 123.1180725 4130.5380859375 125.0969849 5495.2250976563 127.0765686 4242.1938476563 129.0708313 2667.0285644531 131.0864716 10839.879882812 131.8166809 2049.4365234375 133.1023102 61545.375 134.073822 2280.115234375 135.0814972 3790.2377929688 135.117981 48533.265625 139.1132507 3470.5695800781 141.0918579 3376.4536132813 143.0865631 6856.9409179688 145.1023407 18045.478515625 147.0814819 5100.759765625 147.1180573 37624.62890625 149.0610657 2174.5842285156 149.133728 19203.515625 151.1129456 3495.16796875 153.0924225 6717.5224609375 153.1286621 4958.6689453125 157.1021729 3383.6340332031 159.1178741 28300.03515625 160.0899506 2097.7834472656 161.0974121 5265.1567382813 161.1336212 32384.68359375 163.0766754 20483.29296875 163.1490479 15623.123046875 167.1075745 8057.5 171.1180878 4519.3540039063 173.0967865 2439.7846679688 173.1337128 23403.4375 175.1127014 4812.2749023438 175.1492462 35414.71875 175.1582336 2934.6892089844 177.0922089 6437.9990234375 177.1283112 2663.4626464844 177.1649628 6376.484375 178.7937317 2246.1389160156 179.1083527 2301.5815429688 179.1450806 2133.8615722656 181.1230621 5536.2783203125 183.1180878 2460.1691894531 185.1337128 7928.451171875 187.1491852 21364.001953125 189.1284943 3372.02734375 189.1649017 26179.185546875 191.1079712 3806.080078125 191.1439972 3141.6853027344 193.1234741 7120.7358398438 195.1385498 5326.4536132813 199.1495361 10113.1953125 201.1646423 15020.30078125 203.1081238 3960.62109375 203.1804199 4791.9096679688 205.1237335 3063.0764160156 205.1599121 3206.6176757813 207.1392822 2661.4992675781 213.1652374 6527.5458984375 215.1804657 56041.75 217.1226501 3560.2724609375 217.1605072 2397.0803222656 219.1391907 4863.8935546875 221.1546021 3621.4091796875 226.9320984 2341.7114257813 227.1805267 46039.2578125 231.1392975 4141.3291015625 233.1540985 3152.9870605469 235.1705475 12783.1875 241.1964874 11152.578125 243.1390381 3851.0815429688 243.2118378 4291.2451171875 245.1554565 2588.9968261719 245.1906433 16024.067382812 247.1706696 13091.530273438 253.1959686 7624.505859375 257.1541443 2573.8515625 259.170105 3643.94921875 261.1859741 9074.759765625 265.180542 13464.09765625 269.2275085 283097.9375 271.2067261 7826.58203125 273.184906 2702.068359375 281.227478 228539.203125 287.2012634 11321.594726562 295.2069092 8323.98046875 297.2233887 2820.9328613281 299.2018127 13067.504882812 299.2380371 166041.203125 307.2055969 4282.3334960938 313.2174683 165103.578125 315.2332153 22189.23046875 325.2174072 225523.890625 341.2116394 3249.6391601563 343.2264709 431681 344.2308044 3544.9990234375 END IONS BEGIN IONS SPECTRUMID=1824 NAME=(+/-) 5-iPF2alpha-VI (LMFA03110011) SMILES=C(CCCC(O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CCCCC)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=55 52.1576767 3351.0925292969 57.03458023 11724.13671875 59.01384354 98050.0703125 69.03463745 10325.6015625 70.32571411 3835.6525878906 71.01386261 52170.2578125 72.2964325 3532.7651367188 83.05008698 3668.7490234375 85.06576538 3560.8229980469 86.96247864 3518.9606933594 91.0552597 3160.7587890625 94.28971863 3120.3334960938 94.96218109 3069.1320800781 101.2450256 4021.1804199219 108.0583801 9117.623046875 109.0660095 5839.1879882813 115.0400696 429036.125 123.7317276 3340.37109375 129.0555878 13612.497070312 133.8889618 3303.3620605469 136.0909576 3286.4565429688 153.1282806 7879.0322265625 161.0971985 6780.6645507813 162.1049347 6829.9560546875 170.9217377 3346.3679199219 175.1490631 10833.544921875 179.1446533 5570.18359375 182.4833832 3023.2360839844 189.466568 3144.798828125 193.1598358 33032.1015625 201.1650391 29493.654296875 217.1960144 12953.377929688 219.175354 93308.1171875 229.1962891 5294.1293945313 245.1911011 9043.4560546875 247.1916351 6647.7036132813 247.2067566 88168.0859375 247.4317474 3382.380859375 255.2116089 43538 261.185791 6757.6879882813 263.2016907 80875.515625 265.2178955 4269.8950195313 273.186554 20310.74609375 273.2028198 5083.6586914063 273.2223816 105738.703125 281.2122803 6491.3471679688 289.2175903 13154.169921875 291.1966858 155106.859375 299.2014465 56202.17578125 309.2072449 207751.3125 317.2121887 139562.5625 335.2229309 326461.59375 353.231842 2775428.5 354.2357178 9518.45703125 365.1069336 3464.5727539063 END IONS BEGIN IONS SPECTRUMID=1825 NAME=(+/-) 5-iPF2alpha-VI (LMFA03110011) SMILES=C(CCCC(O)/C=C/[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CCCCC)(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18-,19+/m1/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=75 57.0345993 10657.344726562 59.01388931 152391.140625 65.44851685 2378.0710449219 66.47826385 3321.2397460938 67.13254547 3475.5795898438 67.31080627 2578.1127929688 69.03461456 12057.5078125 71.01390839 86876.296875 71.05023956 5577.6157226563 74.04216766 2518.294921875 77.23789978 2703.9562988281 83.05036163 10307.606445312 85.06587219 6340.779296875 86.38214111 3271.1789550781 87.04524231 3299.2446289063 88.36251068 2767.7338867188 89.15756989 2659.48046875 91.11454773 2662.4384765625 108.0582275 17454.541015625 109.0661469 6957.2465820313 113.0246811 5806.6508789063 115.0401764 570119.8125 115.3317108 2767.5170898438 120.4126129 3160.8857421875 121.0657806 3755.9357910156 129.0559845 16446.384765625 141.0556641 6370.240234375 147.6721954 2674.4609375 153.1283264 14555.448242188 155.1074677 3926.4929199219 155.1443939 5134.7109375 157.1758423 2511.7805175781 161.0970306 8355.7841796875 162.1052246 6281.3271484375 163.1494751 3791.2880859375 167.144165 2929.1328125 169.4195404 3169.5512695313 171.2308197 2869.08984375 175.1491699 14833.916992188 177.1641998 4915.5971679688 179.1443634 9054.2314453125 193.1598511 45684.7109375 201.1650543 38776.90234375 203.1446686 2807.6088867188 205.1602783 7330.5927734375 206.0953217 3626.2736816406 217.1960297 12963.831054688 219.1755524 102588.015625 219.1891632 4876.5317382813 227.1814728 4361.4252929688 229.1966553 15165.456054688 231.1755524 3571.0354003906 236.8734741 3204.93359375 243.1767273 2854.0551757813 245.1910553 14393.392578125 247.2069092 128442.09375 255.2119141 59118.5234375 261.1861877 6040.9155273438 263.2019653 111236.78125 265.2181702 3677.3950195313 267.9421692 3145.3068847656 271.206543 4078.7629394531 273.1859741 24435.880859375 273.2226562 130202.25 281.2121582 9563.712890625 289.21698 15492.846679688 290.9661865 2837.9309082031 291.1968079 181600.5 299.2020264 71967.2109375 307.2295837 3212.8352050781 309.207489 240829.90625 317.2125549 155880.328125 335.223175 335364.90625 353.2321777 1336747.5 354.236145 3811.0417480469 END IONS BEGIN IONS SPECTRUMID=1826 NAME=5-Oxo-ETE (LMFA03060011) SMILES=C(O)(=O)CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=62 54.99407196 6870.3657226563 55.61292648 6660.3818359375 57.03461838 129572.59375 59.01387024 1238578.375 69.03461456 105202.3359375 70.97802734 8150.4833984375 71.01389313 407645.34375 71.26019287 7153.1098632813 71.58435822 5655.2978515625 76.99411011 6183.3774414063 83.05028534 62928.56640625 85.06591797 60361.875 95.05036926 22730.724609375 96.07578278 6890.4501953125 100.6669769 5919.8740234375 107.0502701 14906.659179688 109.0659485 248121.78125 109.0707169 12715.575195312 111.0453186 62205.671875 111.0814896 24162.36328125 112.9854965 13320.361328125 113.0245056 94742.28125 120.9171371 6524.4365234375 121.0659103 23002.353515625 123.0815659 51409.0546875 129.0558319 447782.90625 135.0816956 11660.618164062 135.1179962 16767.0859375 140.1564789 6209.6611328125 141.0558167 109444.09375 149.133606 88859.2109375 151.3531036 6441.5834960938 153.0482483 12942.95703125 153.0558167 179119.625 155.0714569 94173.984375 161.0974121 16038.978515625 163.1131287 6947.6977539063 163.1493378 337487.40625 165.0558777 23745.517578125 167.0714111 118136.375 175.1493225 133552.453125 177.1650238 28206.27734375 179.0712585 27154.083984375 181.0870056 28840.384765625 183.2180634 6581.9892578125 187.1488647 14114.899414062 194.0943756 14529.159179688 203.180603 760636.25 205.0871887 18442.8828125 205.1960449 16245.607421875 207.1025696 10491.649414062 227.1806946 10262.994140625 229.1592102 13550.1953125 239.1655426 40465.5234375 245.1911774 181195.4375 255.211853 136142.671875 257.1914062 69216.6640625 273.2225342 421363.625 299.1809998 13058.213867188 299.2018738 201061.859375 317.2122498 6028370.5 318.2162781 31627.56640625 END IONS BEGIN IONS SPECTRUMID=1827 NAME=5-Oxo-ETE (LMFA03060011) SMILES=C(O)(=O)CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC FORMULA=C20H30O3 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H]- PEPMASS=317.2122 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=62 57.03458023 164279.84375 59.01384354 1328208.375 65.03966522 8655.607421875 69.03462219 136973.109375 71.01387024 404837.375 72.3163681 5805.1606445313 83.05023956 80242.171875 85.06587982 89885.3671875 88.49936676 6779.4926757813 95.05026245 26756.052734375 107.0505676 9190.802734375 109.0659103 260432.140625 111.0451584 69709.3359375 111.0816345 30166.1484375 112.9857788 10400.9140625 113.0244751 95016.7265625 121.0657806 25510.736328125 123.0816574 46284.15625 123.1178589 12835.294921875 126.6749039 5845.0385742188 129.0557709 379526.0625 129.0900116 5556.7416992188 133.0655823 11601.8828125 135.0817108 11424.372070312 135.1177216 12276.405273438 141.0557861 79771.4921875 149.0974579 8090.4150390625 149.1335602 95017.6015625 153.0557556 146153.671875 155.0713043 82572.109375 161.0972443 14259.982421875 163.1128693 15319.963867188 163.1492615 324196.40625 165.0558777 15141.924804688 167.0714569 78128.6328125 167.1436462 9665.2822265625 175.1492615 148244.296875 175.1583252 11724.818359375 177.1652527 27624.646484375 179.0715942 25938.056640625 179.1442566 7064.0688476563 181.0872955 13894.034179688 187.1491241 20542.73046875 194.094986 7123.3994140625 201.1645966 6224.5034179688 203.180481 735915.5 205.0879059 7587.9311523438 205.1960907 14364.616210938 206.0954895 6192.6743164063 227.1802216 17236.685546875 229.1597595 7447.8813476563 239.1654053 23094.29296875 243.1753387 8236.9658203125 245.1911163 158979.734375 255.2119751 103242.3515625 257.1913757 62595.9609375 273.2224121 361250.1875 287.8272095 6414.65234375 299.2016296 155678.921875 305.9173584 6231.9760742188 317.2121887 1958787.125 318.2148132 12822.549804688 END IONS BEGIN IONS SPECTRUMID=1830 NAME=5-HPETE (LMFA03060108) SMILES=C(/C/C=C\C/C=C\CCCCC)=C/C=C/C(OO)CCCC(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+ ADDUCT=[M-H2O-H]- PEPMASS=317.2122 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=69 57.03463364 18633.484375 57.06851196 2035.7144775391 59.01386642 161983.25 65.03974915 2893.7275390625 69.03469086 14915.875976562 70.31121063 1438.7219238281 71.01387024 43870.00390625 74.41403961 1838.9155273438 83.05017853 7910.6166992188 85.06584167 8286.634765625 93.07112885 2559.8811035156 95.05046082 2718.181640625 107.0868454 3374.3901367188 109.0658798 15795.215820312 109.102562 1719.1323242188 111.045166 9223.578125 111.0816727 3204.9230957031 111.5937729 1541.12890625 113.0244293 17642.26171875 118.2498169 1481.7420654297 121.0659637 4756.6752929688 121.1022491 10458.815429688 123.0816345 8931.9462890625 123.9446259 1591.8920898438 124.8003998 1419.5516357422 129.0557861 87829.6328125 133.1022491 7411.26171875 135.0814056 1989.9489746094 135.1179199 5399.638671875 141.0559235 8000.447265625 147.1179657 57492.79296875 147.1253815 2817.0231933594 149.0973663 3749.9140625 149.13414 2597.2761230469 153.055603 12553.89453125 155.0715485 24454.44140625 161.133606 24814.478515625 163.1129303 6979.1748046875 163.1494751 2247.7087402344 165.055481 3913.4306640625 165.8376923 1509.1434326172 167.0713806 22390.693359375 173.1336823 45537.89453125 175.113205 2342.1296386719 175.1487732 2817.2595214844 179.0714874 5913.0390625 179.7252502 1637.0853271484 181.0869904 9168.0107421875 193.0868988 3121.435546875 194.094696 5679.6176757813 195.1023712 2081.1787109375 201.1649628 66627.1640625 202.1368408 3708.3920898438 203.1815033 2489.5114746094 205.0863495 2270.49609375 205.8526154 1779.4409179688 207.1019287 3973.7165527344 219.1019287 2407.3220214844 220.1104736 3843.26953125 225.1650848 2621.7663574219 237.1500549 4570.0551757813 243.1753998 13639.551757812 247.375885 1505.8841552734 253.1961823 12987.083007812 255.1753998 6809.1284179688 271.2068176 47230.44140625 297.1861877 26265.44921875 315.1965942 447742.34375 316.1993713 5088.1635742188 END IONS BEGIN IONS SPECTRUMID=1832 NAME=5S,12S-DiHETE (LMFA03060101) SMILES=C(CCC[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CCCCC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=68 53.46762848 3321.1716308594 55.13680267 2934.8295898438 57.03458405 31421.291015625 59.01387787 383770.84375 60.51153183 2982.8764648438 65.039711 4066.0539550781 65.79095459 3187.0151367188 69.0346756 25274.150390625 71.01389313 167624.3125 73.02256775 3213.4250488281 75.23005676 2892.6057128906 81.07109833 8199.6630859375 83.05034637 11436.89453125 85.06587219 9698.62890625 93.03461456 9815.6806640625 93.33309174 3256.6645507813 95.05018616 4757.3393554688 95.06241608 2911.5383300781 107.0501938 5907.04296875 108.0582733 5084.9453125 109.0659332 30847.763671875 109.4370728 3252.7670898438 111.0453415 7943.0234375 113.0244522 16595.958984375 115.040123 32581.232421875 116.8787308 3094.08203125 123.0816498 69238.421875 129.0558167 267743.09375 133.1026459 8883.009765625 135.0814972 20235.798828125 139.1131592 3496.873046875 141.0559235 35609.109375 142.0640259 5427.8212890625 149.1336517 5472.0498046875 151.076416 4389.8774414063 151.1128845 64937.4375 153.0559692 19229.16015625 153.1284943 22587.642578125 155.0714111 13750.168945312 158.0600739 3238.5244140625 159.0817261 3916.6186523438 161.0972443 19603.685546875 163.1490326 22301.685546875 163.2801361 3525.6875 166.0633392 3864.8208007813 167.0713654 35453.65234375 175.1491089 8056.4624023438 177.0835419 5532.779296875 177.0923004 42922.94140625 179.0717468 14421.524414062 181.0871429 56469.4375 195.1027222 501050.21875 203.1806641 39326.08984375 205.0870056 18892.712890625 206.0950317 10680.560546875 211.9821167 3190.9948730469 223.0980225 3486.9133300781 240.6581573 3535.9196777344 245.1915436 16510.591796875 255.211792 9347.427734375 257.1912842 4564.3002929688 273.2225342 49580.5390625 275.2018433 6041.99609375 299.2008057 16617.255859375 317.2123718 283080.40625 335.2229919 1953697.75 336.2266541 5757.669921875 346.1881409 3473.2658691406 END IONS BEGIN IONS SPECTRUMID=1833 NAME=5S,12S-DiHETE (LMFA03060101) SMILES=C(CCC[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CCCCC)(=O)O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=72 56.35219574 2358.9833984375 57.0345993 46138.30078125 58.82537842 2093.7766113281 59.0138588 553948.0625 65.03962708 6417.2465820313 69.03462982 29463.150390625 70.65539551 2243.0126953125 71.01387787 227713.328125 77.03626251 2153.9633789063 79.77400208 2869.2592773438 81.03466797 2788.6501464844 81.07107544 9186.8671875 83.05032349 10680.072265625 85.06587982 12944.77734375 93.0345459 15169.969726562 95.050354 16316.330078125 97.06584167 2863.3598632813 105.0710602 4083.5563964844 107.0172882 2314.9177246094 107.0503616 10460.391601562 108.0582199 3406.5083007813 109.065918 50178.09765625 111.0450821 14028.786132812 113.0244751 18586.4765625 115.0400925 32598.53515625 121.0660934 4237.0185546875 123.0815735 94077.0234375 129.0557709 326080.96875 133.1023254 9930.3779296875 134.0739899 5670.451171875 135.0816193 34871.58984375 137.097229 3048.1945800781 139.112915 6504.7143554688 141.0558319 37640.55078125 142.063797 2678.6059570313 147.0817413 4975.3090820313 149.1341705 4830.5034179688 151.1128845 71108 153.0559235 21617.6640625 153.1285858 27944.626953125 155.0716553 11347.081054688 159.0814056 8524.46484375 161.097229 29063.5859375 163.0768585 3168.8708496094 163.1493378 34051.21875 166.0639801 3662.9038085938 167.0715027 28225.0078125 168.0793152 2432.4719238281 175.1493835 6622.7211914063 177.0922241 40442.26171875 179.0708771 13557.439453125 179.1079407 2891.1779785156 181.0871429 62376.9609375 195.1026611 447270.34375 196.1065826 2739.6586914063 200.0689545 2800.3645019531 203.1804504 43791.47265625 205.0870667 18351.88671875 205.1598969 3087.1137695313 206.0951843 8328.7880859375 239.1657104 3413.4870605469 244.5459442 2283.4104003906 245.1905823 20656.1640625 255.2114258 11836.34765625 257.1915588 5073.3623046875 273.2225952 50132.875 273.2394104 2050.4855957031 275.2011719 2941.0217285156 291.1968994 2844.4660644531 299.2015076 11791.837890625 317.2123108 221728.203125 335.2229614 580825.25 END IONS BEGIN IONS SPECTRUMID=1834 NAME=5S,15S-DiHETE (LMFA03060010) SMILES=C(O)(=O)CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=69 52.00883865 1567.9505615234 53.65656662 1501.7766113281 54.26322556 1953.5043945313 54.5342865 1727.74609375 54.72010803 1642.31640625 54.82047653 1562.9859619141 57.03461838 10718.579101562 57.45640182 1633.9108886719 59.0138855 86314.078125 67.05545044 12454.256835938 67.3809967 1600.1791992188 68.55214691 1630.3563232422 69.03462219 6215.8544921875 71.01390839 17199.2421875 71.05024719 1942.8059082031 72.38879395 1514.8443603516 72.89080048 1833.6228027344 81.0710144 10625.173828125 83.05021667 2410.4284667969 85.06597137 2797.1271972656 93.07097626 19549.728515625 99.08171082 9853.20703125 99.94482422 1746.6390380859 107.0867233 7848.5927734375 109.0659103 6987.6987304688 113.024704 2561.3161621094 113.0972977 42580.8671875 113.1021729 3197.8630371094 115.0401459 374284.875 117.0711136 5910.3701171875 119.0867233 74791.484375 121.1025009 8633.0048828125 127.9468765 2071.2944335938 129.0558167 20690.50390625 131.0865936 4941.3603515625 135.1182861 1898.419921875 139.1128235 3888.6140136719 141.0558929 6127.71484375 143.0869293 3601.9104003906 145.102951 1915.2895507813 147.1179352 4913.7514648438 149.1337585 19541.119140625 153.0558472 2722.8015136719 155.071579 3038.1096191406 157.0660553 1699.1176757813 163.1130371 2351.5173339844 163.1494598 25615.859375 165.1287537 1764.5665283203 167.0715485 2171.1049804688 171.1183014 2956.1198730469 173.1336517 236249.046875 173.8562622 1663.6579589844 175.1492767 14503.572265625 177.1285095 2868.9436035156 191.1440125 4443.7456054688 201.1650238 225066.109375 203.1803436 8968.30859375 217.1235504 16247.750976562 219.1387939 2350.6430664063 219.1757202 5048.412109375 227.1800995 4089.5759277344 228.7545319 1688.5270996094 235.134201 45187.60546875 255.2119904 252036.875 273.2225037 61219.734375 299.2020264 18710.9765625 317.2124634 293192.8125 334.5818787 1765.74609375 335.2231445 262789.875 END IONS BEGIN IONS SPECTRUMID=1835 NAME=6-keto-PGF1alpha (LMFA03010001) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O FORMULA=C20H34O6 INCHI=InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=369.2283 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=63 50.83104324 16716.419921875 55.20539474 14354.258789062 56.27095413 19396.07421875 69.86631012 16398.40625 71.01392365 52579.38671875 80.02672577 21502.8203125 83.0503006 529458.1875 99.08157349 49456.91796875 105.0710144 172645.421875 113.0972595 125655.8828125 120.0580521 67748.15625 121.0659637 158059.875 123.0816345 126044.25 123.1178131 36246.82421875 123.7303543 16190.375976562 127.0404053 53425.54296875 133.0661469 19184.001953125 135.0818634 34626.1953125 137.0974884 115174.0546875 143.07164 259124.3125 149.0608826 52583.5 163.1129608 1133833.75 165.1283722 27533.57421875 171.1174469 17749.064453125 180.1546021 15679.840820312 181.0868378 33132.65234375 184.0744476 69925.09375 187.1493988 149156.875 189.0922394 35580.234375 189.1288147 133014.21875 205.1485596 26570.013671875 205.1599426 334607.625 207.1027985 1466441.875 215.1079712 51176.34375 223.1702118 85227.5546875 227.1809387 31316.591796875 233.1181641 253373 245.1912842 1181198.75 249.1502686 26708.52734375 251.1295013 42276.79296875 261.6039429 16005.420898438 263.2019348 337501.0625 269.1389771 23052.919921875 271.1717224 17312.25 271.2073669 162884.828125 279.1973267 95240.3671875 281.212677 18434.642578125 289.1812744 728917.4375 289.2174683 70054.6953125 297.1862183 27452.587890625 297.2075806 22879.919921875 301.9666748 18401.748046875 305.2125854 52825.4765625 307.1916809 555941.9375 315.1967468 572595.6875 323.2229614 40591.9453125 325.2022705 452094.71875 326.3881531 16187.067382812 333.2073364 814955.5625 351.1890259 28073.443359375 351.2166443 871973.75 369.2271729 16646865 370.2311096 60139.24609375 END IONS BEGIN IONS SPECTRUMID=1836 NAME=6-keto-PGF1alpha (LMFA03010001) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O FORMULA=C20H34O6 INCHI=InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=369.2283 COLLISION_ENERGY=30,40,50 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=102 55.8534584 41394.19140625 57.03468323 92021.9140625 59.01393509 121607.1875 63.38792419 38161.0390625 69.03459167 49979.38671875 69.64332581 35089.5 71.01395416 306972.59375 80.02687836 160191.546875 81.03472137 229379.609375 83.05031586 2416121.25 88.99067688 34788.77734375 91.11355591 35592.77734375 95.05031586 168321.34375 97.06591797 137902.765625 99.08174133 271037.625 101.9616623 36876.4765625 105.0710678 789008 107.0502319 49660.328125 109.0658646 80596.6328125 113.0973434 698515.1875 114.1969376 43719.203125 120.0582352 583294.8125 121.0660019 1140577.625 121.1024628 164807.59375 122.0738297 122478.796875 123.0815964 487958.5 123.1180038 143587.96875 125.0608063 164376.953125 127.0401154 184261.40625 133.065979 101133.921875 134.0738068 89900.1953125 135.081665 454949.8125 136.0526733 41805.609375 137.09729 859093.25 137.1035156 77903.8359375 139.1128387 59391.921875 143.0714874 1319053.125 145.0508575 43424.4140625 145.1024017 142930.671875 147.0817261 97767.9453125 148.0896912 40535.1796875 149.0611115 78351.078125 149.1336517 75190.1484375 151.113327 62224 151.7998657 39232.375 158.1363068 41200.73828125 160.0892639 41652.69140625 161.0976105 63697.35546875 163.1129761 6020080.5 165.1285706 96107.5 166.063446 83602.171875 171.1176147 59833.71875 177.1284485 66707.234375 179.1443939 91481.765625 181.0870514 103829.3125 184.0742035 411034.15625 187.1493988 964382.4375 189.0926971 195624.234375 189.1288147 579152.0625 197.0977173 50475.55859375 203.1440582 63652.97265625 203.1807709 104038.8046875 204.1522064 176145.625 205.1235809 52784.96484375 205.1599426 1224536.25 207.1027679 4290322.5 210.0889435 57440.08984375 215.1078186 289735.375 217.1593018 127427.7890625 223.1707458 230450.28125 227.1807098 170258.96875 233.1183777 662938.3125 243.1763306 59474.97265625 245.1911774 6567097 249.1492615 58535.43359375 251.1287689 127286.875 253.1959839 41889.55078125 258.3840942 36228.41796875 261.1857605 66022.625 261.2228088 65547.359375 263.2018433 1052301.25 269.1404114 47258.765625 271.1714783 178992.921875 271.2070618 503996.1875 279.1967163 403810.6875 281.2129211 157187.0625 289.1811829 1818565.25 289.2174683 153265.578125 294.6461182 36651.58984375 297.1867676 56935.4765625 297.2066956 74542.9765625 305.2115479 92049.921875 307.1917114 1000936.5625 315.1968079 1410407.875 323.2226562 83418.5703125 325.2024231 905917.9375 333.207428 1521725 351.2173157 1401758.875 351.2445374 69123.375 369.2279358 8900814 370.2318115 47802.5546875 374.4299927 40119.8359375 END IONS BEGIN IONS SPECTRUMID=1837 NAME=6-trans-LTB4 (LMFA03020013) SMILES=C([C@@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O)/C=C\CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=36 50.02655029 1450.8270263672 51.1656189 1381.2205810547 54.56478119 1577.1265869141 55.37640762 1478.0198974609 57.0346489 2158.9128417969 59.01387024 34678.54296875 69.03466034 2890.8273925781 69.09741211 1381.9373779297 71.01387787 16026.19140625 74.06909943 1603.7845458984 90.87304688 1550.2509765625 91.81887817 1991.1645507813 104.203064 1687.9923095703 108.6370621 1657.7725830078 109.0660019 2814.5004882813 113.0242386 1663.5189208984 123.0815201 7139.552734375 127.1444855 1563.1237792969 129.0558929 9526.1279296875 135.0817108 3215.80078125 150.1898651 1518.5549316406 151.1130524 7991.9404296875 152.0116882 1629.2176513672 153.0558167 1946.6215820313 153.1290894 2452.3171386719 163.1493683 1873.9792480469 181.087326 3685.2763671875 192.9808807 1517.0734863281 195.1027832 54093.4453125 203.1806335 3725.8681640625 203.3850861 1440.4995117188 245.1915283 2495.0483398438 273.2227783 2699.2109375 279.4062195 1808.3356933594 317.2124023 25117.1953125 335.223114 150386.203125 END IONS BEGIN IONS SPECTRUMID=1839 NAME=7,8-DiHDPE (LMFA04000039) SMILES=C(CC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H34O4 INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(23)21(24)18-15-13-16-19-22(25)26/h3-4,6-7,9-10,12-15,20-21,23-24H,2,5,8,11,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,14-12-,15-13- ADDUCT=[M-H]- PEPMASS=361.2384 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=80 51.32902145 2356.0031738281 57.0345459 13221.372070312 58.00605392 77166.9921875 59.01387405 67470.0625 60.99313354 6905.3032226563 65.14522552 1847.8718261719 67.05537415 7654.9956054688 68.35345459 1950.3922119141 69.03472137 5335.1118164063 71.01387787 10431.219726562 71.05020905 2645.2651367188 72.99318695 45845.19921875 73.02955627 243650.0625 80.02664948 2234.9536132813 81.0346756 4388.1196289063 81.0710907 2428.0307617188 83.05033112 5187.3715820313 85.02957153 4365.4750976563 87.04524994 3539.6645507813 91.05535889 6883.4135742188 93.07102966 6931.546875 95.05029297 6265.853515625 95.08665466 3605.1999511719 97.06595612 110231.0859375 99.04520416 11616.081054688 99.08153534 12513.37109375 101.3783722 1964.5776367188 107.0503006 5744.7158203125 107.0867767 16264.872070312 109.0659714 253205 109.1022797 3415.5915527344 111.0453262 5481.5004882813 111.0817719 4257.7861328125 113.0608978 480334.90625 121.0660248 6403.6669921875 121.1024475 22179.875 122.121048 1960.8544921875 123.0817566 4322.0532226563 125.0609589 26654.009765625 127.076561 224668.671875 133.1022186 5912.5922851563 135.1180725 62907.6640625 138.0688782 3533.9875488281 141.0558624 51635 141.0922241 5977.2163085938 143.0714569 21748.49609375 147.1181946 8724.6748046875 149.1339722 3028.9931640625 152.3230896 2057.6684570313 153.0559235 32346.181640625 157.0871887 2138.681640625 161.1336975 14858.98046875 163.1494751 6187.6000976563 171.066391 126084.1015625 173.1338196 5595.0629882813 175.1491852 4931.1645507813 187.1498108 4297.6484375 189.164978 123716.546875 201.0277557 2156.1518554688 201.1650696 10355.711914062 203.1808929 3104.0339355469 217.1599884 5361.0913085938 219.1753693 11483.870117188 229.1599274 4887.3798828125 230.16716 4743.7138671875 243.1759796 3061.1162109375 245.1913757 10828.076171875 247.1708069 4201.572265625 257.1167297 2096.24609375 281.2276001 36122.59375 288.9093323 1800.9222412109 299.2381897 25538.01171875 312.9247437 2207.5476074219 315.2325134 2911.8898925781 324.5721741 2021.7347412109 325.2170715 6700.5532226563 336.6212463 2076.5603027344 343.226532 43835.30859375 361.2372742 353657.71875 362.2406616 2498.7087402344 END IONS BEGIN IONS SPECTRUMID=1840 NAME=7(8)-EpDPE (LMFA04000034) SMILES=C(CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21(25-20)18-15-13-16-19-22(23)24/h3-4,6-7,9-10,12-15,20-21H,2,5,8,11,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,14-12-,15-13- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=68 57.03461456 8866.0361328125 58.00603485 54656.48828125 59.0138588 43866.73828125 60.99313354 5928.3637695313 67.05537415 8460.0859375 69.03455353 6687.7963867188 70.2469101 2417.3564453125 71.01386261 9311.7705078125 72.99320221 34748.98046875 73.02953339 183236.203125 83.05014801 3146.0048828125 85.02967072 5322.44140625 91.05548859 3313.4626464844 93.07102203 4318.6479492188 95.05016327 3792.9602050781 95.0869751 3538.2270507813 97.06593323 80992.1171875 99.04521942 8304.013671875 99.08161926 7657.9809570313 107.0500107 5299.6904296875 107.0866089 19881.626953125 109.0659485 188061.421875 109.1022568 7003.7670898438 111.0451126 4542.2890625 111.0813522 3906.4838867188 113.0608597 385094.84375 121.0659256 7329.7084960938 121.1021957 19904.69921875 123.0812683 4038.7885742188 125.0609665 15832.383789062 125.0972366 2639.7145996094 125.9948273 3171.0402832031 127.0765305 256180.046875 133.1022797 6619.1352539063 135.1180267 52350.33984375 135.2607117 2621.9470214844 137.1328125 2818.1823730469 141.0557861 68026.3671875 141.0922241 8604.5634765625 141.5852051 2818.6127929688 143.0714264 17884.490234375 147.1180115 11421.235351562 149.2215881 2657.3569335938 153.055954 30930.8203125 161.1335602 10879.465820312 163.1488953 4046.4777832031 164.3825989 3015.4406738281 171.0663605 175267.984375 173.1340027 3288.9367675781 187.1488342 4000.9296875 189.1649323 134750.03125 201.1647644 11905.893554688 217.1597443 6022.9233398438 219.1761475 13263.705078125 227.1804199 5279.8022460938 229.1600647 5117.2983398438 230.1681824 6463.01953125 243.1759644 4629.3203125 245.1909943 10096.98828125 247.1705627 6921.7631835938 281.2276306 45271.86328125 299.2380981 28214.748046875 315.2330017 4316.1958007813 325.2167969 8100.5688476563 343.2267456 83636.875 361.2370605 1725515.875 362.2407532 5998.9106445313 378.8963013 2730.3544921875 END IONS BEGIN IONS SPECTRUMID=1841 NAME=7(8)-EpDPE (LMFA04000034) SMILES=C(CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21(25-20)18-15-13-16-19-22(23)24/h3-4,6-7,9-10,12-15,20-21H,2,5,8,11,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,14-12-,15-13- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=61 50.2853508 1416.2775878906 53.91585922 1315.4163818359 57.03456497 7170.7983398438 57.44612885 1408.0826416016 59.01388931 11998.823242188 61.67004013 1374.1861572266 64.84606171 1347.0319824219 67.05541992 2982.7761230469 69.03469086 3682.6513671875 74.18812561 1510.9331054688 77.29509735 1534.1379394531 78.01134491 1581.314453125 81.07091522 2034.9669189453 83.05018616 3062.7841796875 83.93500519 1317.9274902344 91.055336 1696.2330322266 93.07112885 2605.0861816406 95.050354 3631.5021972656 95.08651733 2302.2690429688 97.06587219 3024.0168457031 98.51341248 1452.4676513672 102.6392975 1670.3205566406 105.7181625 1615.6385498047 107.0504074 1638.0126953125 107.086647 9497.4501953125 109.0659561 115648.7578125 109.1025085 1359.1573486328 111.0816727 2099.2641601563 112.0865555 1569.7264404297 113.0608673 60849.51171875 117.0423431 1632.2064208984 119.0866928 2873.1936035156 121.0659714 6699.5180664063 121.1024551 8835.5654296875 121.5467758 1803.0089111328 123.0810089 1543.7801513672 133.102356 7183.4399414063 135.1180878 38067.12109375 137.0973358 2124.7690429688 141.0557861 18481.087890625 147.118042 5075.8662109375 149.1338348 2659.1496582031 157.087326 2167.6418457031 170.7705078 1500.3295898438 173.1339417 2709.8640136719 175.1494446 3103.7145996094 177.1278076 1541.5709228516 187.1493073 3142.0927734375 189.1650391 51992.3046875 201.1646576 11546.52734375 206.8973846 1835.8471679688 227.1802063 3683.71875 229.5592194 1724.3226318359 230.1676636 5586.44140625 243.1756134 3242.2133789063 245.1907959 6004.9975585938 274.0339966 1437.9174804688 281.2275085 34821.23828125 299.2381592 17478.046875 325.2183228 9755.7958984375 343.2267456 62626.98046875 END IONS BEGIN IONS SPECTRUMID=1842 NAME=7(8)-EpDPE (LMFA04000034) SMILES=C(CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)O FORMULA=C22H32O3 INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21(25-20)18-15-13-16-19-22(23)24/h3-4,6-7,9-10,12-15,20-21H,2,5,8,11,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,14-12-,15-13- ADDUCT=[M-H]- PEPMASS=343.2279 COLLISION_ENERGY=20,30,40 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=55 51.0071907 1556.9232177734 53.81227493 1662.1177978516 57.03458405 7434.9951171875 59.01388168 21151.330078125 67.05554199 4851.75390625 69.03478241 5470.8266601563 71.01390076 2361.1271972656 77.15907288 1457.1097412109 81.07112122 1633.5494384766 81.07415009 1522.1901855469 83.05031586 2480.0498046875 85.06615448 1772.2556152344 91.05545044 2654.4313964844 93.07109833 4334.2436523438 94.96294403 1361.5444335938 95.05039978 4316.763671875 95.08676147 3117.9658203125 96.85169983 1584.0568847656 97.06607056 5123.2412109375 107.0507507 2010.9456787109 107.086792 8045.1176757813 109.0659409 149952.078125 109.1026001 1891.2686767578 111.0817184 2173.1496582031 113.0608673 76789.59375 119.0868149 3971.8674316406 121.0660477 12750.13671875 121.1023254 10474.766601562 123.0818253 1879.5048828125 127.7813492 1400.4221191406 133.1025085 4221.9677734375 135.1180267 55431.38671875 141.0557709 20758.41796875 147.0819855 2432.6369628906 147.1182098 5386.7583007813 149.1338196 3061.9267578125 161.1336823 4169.953125 173.1334534 3308.0080566406 175.1493225 5414.0747070313 187.1112976 1430.6398925781 187.1493988 2018.5440673828 189.164917 43981.20703125 201.1648712 14620.81640625 210.29216 1725.2769775391 214.3853149 1525.9587402344 227.1811371 4416.6489257813 230.1678925 5738.9497070313 243.1754303 2797.86328125 245.1911774 9553.6943359375 252.3403473 1361.2277832031 281.227417 27557.80859375 299.2381897 12562.51953125 325.2177734 6398.5024414063 343.2264709 25979.248046875 350.9681091 1529.7248535156 END IONS BEGIN IONS SPECTRUMID=1843 NAME=8-isoPGF2alpha (LMFA03110001) SMILES=C([C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)/C=C\CCCC(O)=O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=55 59.01379395 45888.98046875 67.05542755 11223.927734375 69.03468323 14377.118164062 71.01391602 57592.7421875 83.05026245 24953.560546875 84.13969421 8183.5571289063 91.59041595 8177.4194335938 95.05041504 11053.897460938 97.06600189 10500.952148438 99.08158875 15726.42578125 111.0814972 39718.70703125 113.0972443 28932.734375 119.086937 11327.40625 137.0978088 9279.3115234375 165.1286469 91449.8515625 166.5782318 8181.89453125 171.1025543 106676.9296875 173.1337128 55980.38671875 179.1081543 10161.498046875 181.1233215 59020.3359375 185.1545105 15583.235351562 191.1077576 32297.12109375 191.1440582 52190.296875 193.1234741 173291.40625 193.1337128 16860.888671875 193.1598206 99778.90625 201.1650238 12023.395507812 209.1183777 154806.671875 211.1703644 33366.04296875 217.1232605 69296.0625 217.1962585 15703.323242188 219.1396179 17780.884765625 219.1758423 31828.560546875 221.1184235 28455.126953125 229.196167 36365.73046875 235.1340637 136452.765625 237.186554 9295.19140625 247.2068481 231252.984375 253.1448517 17713.751953125 255.2119446 65514.671875 263.2015686 74563.75 265.2173157 17177.11328125 273.1864014 29236.6484375 273.2224426 117438.1328125 279.102417 8772.1611328125 281.2123718 39741.3671875 289.2179871 10008.868164062 291.1756592 19866.740234375 291.1966858 355796.96875 299.2015991 112607.9921875 309.2072754 552154.25 317.2120667 142341.40625 335.2228699 156944.8125 353.2319641 8756810 354.2362671 39054.40234375 END IONS BEGIN IONS SPECTRUMID=1844 NAME=8-isoPGF2alpha (LMFA03110001) SMILES=C([C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)/C=C\CCCC(O)=O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=72 51.74563217 6074.3598632813 54.50813293 6992.392578125 56.72624969 6696.4560546875 57.03461456 12485.456054688 59.01389313 104789.34375 61.92510223 6860.0673828125 67.05543518 12366.262695312 68.80823517 5901.0825195313 69.03462982 28061.458984375 71.01392365 64634.71875 71.05040741 11990.754882812 75.46170807 6594.4755859375 83.05029297 53187.00390625 97.06584167 15715.122070312 99.08161926 14723.309570312 111.081665 83860.453125 113.0973129 50080.953125 119.0865631 14169.122070312 123.0819626 17501.654296875 125.0608597 13871.397460938 127.1128769 7691.9326171875 135.1180573 8751.1357421875 137.0972595 24456.416015625 139.1132812 8757.8984375 147.1180725 22392.875 165.1286011 127911.7890625 165.4637909 6262.0532226563 167.1443329 18282.447265625 169.0870209 6228.8466796875 171.1026459 122263.140625 173.1337433 58838.5 180.1156006 8198.3935546875 181.1233368 79874.6875 183.1026001 9787.5986328125 183.1387482 9988.6064453125 187.7733154 6135.7138671875 191.1078949 33960.57421875 191.1441193 59196.13671875 193.1234741 256376.53125 193.1599121 135533.125 201.1654053 14270.3046875 209.1184235 174152.5625 211.133194 8266.9560546875 211.1699677 31944.208984375 217.123291 78313.5390625 219.1392822 16612.939453125 219.1751404 52077.44140625 219.6873322 6375.9604492188 221.1184692 43359.04296875 229.1968842 31204.33203125 235.1338806 106964.234375 235.2076111 7703.4340820313 237.1864014 17208.927734375 245.1917877 6659.6274414063 247.2068787 281875.78125 253.1444397 23075.439453125 255.2121277 94625.53125 263.2016602 104569.4921875 265.2176819 19485.56640625 267.973053 7904.451171875 273.1864319 32339.087890625 273.2226868 129878.8828125 281.2123718 37382.8125 289.2175598 27267.173828125 291.1967773 395626.21875 299.2019043 129946.40625 309.2073364 603652.9375 317.2123413 163151.46875 319.0922852 6926.552734375 335.2231445 153630.359375 353.2320251 4457201.5 354.2365112 18824.91015625 END IONS BEGIN IONS SPECTRUMID=1845 NAME=8S,15S-DiHETE (LMFA03060050) SMILES=C(/C=C/[C@@H](O)C/C=C\CCCC(=O)O)=C/C=C/[C@@H](O)CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=78 57.03461838 246629.15625 59.0139122 139169.921875 64.88847351 28560.771484375 65.03967285 32262.2265625 69.03457642 75466.3046875 72.94776917 26312.109375 81.07102203 42661.328125 83.05032349 30023.373046875 85.48274231 26736.28515625 93.03469849 121133.09375 95.05032349 36752.328125 97.06594849 54441.88671875 99.08163452 53681.84375 101.0616226 28909.822265625 107.0502701 28979.138671875 107.0868149 48370.62890625 109.0659485 387810.15625 110.0374298 99180.046875 111.0450897 264705.59375 111.0815964 161567.46875 111.2359314 26106.951171875 113.0972977 920623.875 121.1024017 54645.80078125 123.0452499 1233759.875 123.0814667 169234.34375 125.0970383 170591.578125 127.0765381 2398316.5 133.1026306 26169.66796875 133.4768372 29845.2578125 134.0737152 57130.6171875 135.081604 56221.828125 135.1181183 65148.171875 137.0960083 28030.427734375 139.1131439 285092.25 147.1183319 49776.97265625 149.0975189 34187.625 150.1828766 28775.201171875 151.1131897 32058.0703125 152.106781 27375.455078125 153.0558472 37277.87109375 155.0714874 1647824.125 161.1334991 55158.48828125 163.1130524 313860.3125 163.1493988 312556.4375 165.1292419 54380.19921875 169.087204 159217.0625 171.1025391 213776.21875 173.1338043 187308.953125 174.176712 27808.650390625 177.1286774 86321.6875 179.1442413 412600.53125 189.12883 45824.12890625 190.1364288 597238.875 191.1443176 641961 193.1237793 161355.34375 195.1027679 101040.1640625 196.4797668 25304.80078125 197.1183014 159559.265625 205.1596222 48015.09765625 207.1389465 103352.3828125 208.1469727 993184.375 217.1233521 343689.9375 219.1390533 103104.0625 219.1739197 27819.990234375 221.1184235 634477.25 235.1340942 1831020.75 245.1903687 29651.9921875 249.6315613 27235.796875 255.2119904 112735.9765625 271.2085876 31193.15625 273.2224731 890597.5 291.1966248 274763.25 291.2325439 135803.234375 299.2015381 132972.703125 317.2124329 2832049.75 335.2229919 19828246 336.2273865 41979.0546875 340.5333862 37388.39453125 END IONS BEGIN IONS SPECTRUMID=1846 NAME=8S,15S-DiHETE (LMFA03060050) SMILES=C(/C=C/[C@@H](O)C/C=C\CCCC(=O)O)=C/C=C/[C@@H](O)CCCCC FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=96 57.03458023 481801.21875 59.01385117 335298.25 65.039711 78240.140625 67.05523682 26869.45703125 69.03463745 147777.734375 71.01387024 57241.21875 77.87153625 23823.283203125 81.07103729 106643.8828125 81.81558228 21319.228515625 83.05034637 82488.96875 91.05539703 26725.625 93.03466034 265493.78125 93.07099152 28000.642578125 95.05026245 62646.30078125 97.06599426 110579.0703125 99.08149719 128125.4296875 102.714241 25866.841796875 107.0501633 69227.0703125 107.0868912 51980.359375 109.0659256 566424.125 110.0373611 64896.5859375 111.0452347 430782.90625 111.0816345 439069.5625 113.0972672 1448274.75 119.0504303 89167.9609375 121.1024323 65922.8125 123.0394745 33897.09765625 123.0452194 711029.4375 123.0815811 335375.59375 125.0972748 315634.90625 127.0765152 3739493.5 133.0664978 30015.2890625 133.1023712 33756.515625 134.0735168 109731.578125 135.0817719 114011.328125 135.1181793 105813.6171875 136.0532074 41388.46875 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ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=53 52.96174622 1526.4979248047 55.08737564 1446.1334228516 55.79738617 1739.9609375 56.78553391 1583.3756103516 58.11876297 1610.9606933594 65.23783875 1472.9058837891 66.50119019 1439.9439697266 68.52733612 1644.2478027344 76.82829285 1577.2830810547 81.03450775 2295.9899902344 81.36843872 1413.5557861328 83.05039978 14107.877929688 87.52932739 1565.2648925781 95.56679535 1460.3540039063 105.071167 4053.6398925781 107.0503159 3285.4494628906 114.7133942 1328.6362304688 118.0632553 1621.5239257813 119.0502777 1743.5948486328 120.0580673 2707.3583984375 120.6647263 1633.8884277344 121.0660782 4492.3403320313 123.0815887 1603.7956542969 133.0661011 2349.3791503906 135.0817566 10922.91796875 138.1703949 1517.7099609375 143.0714874 10806.947265625 151.0763702 2523.0100097656 163.1130066 40244.78125 174.1052704 1655.3504638672 184.0744019 2041.6961669922 185.1334076 5105.7368164063 189.1286163 5248.5029296875 191.1076813 4037.2399902344 203.1440125 6004.9340820313 207.10289 37517.37890625 220.4596558 1409.8688964844 233.1176453 6978.8193359375 235.098114 2930.5654296875 243.1754303 31316.732421875 261.185791 2775.2680664063 269.1908569 3450.072265625 277.1793518 1710.9890136719 278.1789551 1534.3156738281 287.1657715 12487.422851562 293.9119263 1523.5794677734 305.1759338 13662.395507812 313.1806946 10511.096679688 323.1859741 8211.951171875 331.1916504 14790.274414062 349.2004395 14899.657226562 367.2117615 127926.453125 372.7631836 1579.1119384766 END IONS BEGIN IONS SPECTRUMID=1848 NAME=LTB4 (LMFA03020001) SMILES=C(=C/CCCCC)/C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=65 50.05139923 3277.6433105469 54.79162979 3266.2033691406 57.03460312 29378.564453125 57.2023735 4273.5122070313 59.01387405 486787.25 69.03463745 34131.95703125 71.01389313 244126.078125 81.07112122 13219.416992188 83.05024719 17149.580078125 85.06594849 11087.688476562 91.0553894 3621.5827636719 93.0346756 19306.822265625 95.05034637 5677.7797851563 99.69017029 3716.7136230469 105.0709686 5931.8530273438 107.0501251 7169.1616210938 109.0659943 46876.6640625 111.045105 12607.086914062 113.0244522 21748.947265625 115.0401993 8176.4799804688 121.0661087 6575.568359375 123.0771484 2228.1538085938 123.0816498 109378.8671875 129.0558167 168545.125 133.1024323 12043.809570312 135.0815887 42561.03125 139.1131897 5133.0864257813 141.0559387 26345.017578125 149.1336975 8267.9111328125 151.0764771 6497.0888671875 151.1129303 112050.671875 153.055954 24616.115234375 153.1285706 16338.1328125 155.0713501 16874.52734375 156.9340363 3565.5656738281 159.0815735 4561.365234375 161.0971069 20326.673828125 163.1491699 31956.48046875 167.0712891 19121.96875 168.0785828 4823.599609375 175.1492462 14483.38671875 177.0922699 35138.99609375 177.1644135 3612.0920410156 179.071701 16335.791015625 179.1078339 4251.6904296875 181.0869751 49041.99609375 182.8177643 3769.5632324219 195.1027374 740112.5 200.069046 4523.3334960938 203.1806793 51872.6640625 205.0868988 16507.326171875 219.1750183 4191.4638671875 243.0433502 3269.5988769531 245.1912689 24061.7421875 255.2120361 15694.5234375 257.1911926 4956.7036132813 263.2006226 3519.1125488281 273.2227783 50774.35546875 275.2007446 3894.9230957031 297.5166931 3411.3527832031 299.2018433 16436.705078125 317.2124329 353623.3125 318.2155151 4640.435546875 335.2229919 1945506.75 336.2264709 9484.6650390625 END IONS BEGIN IONS SPECTRUMID=1849 NAME=LTB4 (LMFA03020001) SMILES=C(=C/CCCCC)/C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O FORMULA=C20H32O4 INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=335.2228 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=72 52.95173264 3245.0734863281 57.03461075 51155.171875 59.0138855 762112.4375 65.03977966 6232.6591796875 69.03464508 48413.29296875 71.01390076 321833.1875 81.07112122 19652.720703125 81.21794128 3507.4772949219 81.57299805 3289.2917480469 83.05023193 20479.68359375 85.06594086 24029.654296875 93.03462219 24622.34375 93.89946747 3161.8286132813 95.05031586 12891.6953125 97.06591797 3298.0251464844 100.9614029 3634.4196777344 105.0709839 8116.986328125 107.0503387 17267.857421875 109.0659256 58730.015625 111.0452728 15879.08203125 111.081459 6349.7553710938 111.191391 3171.1711425781 113.0244446 28813.16015625 115.0403061 13475.236328125 119.0502625 4600.2080078125 120.644722 2812.0771484375 121.0661545 6085.9208984375 123.0816574 169026.796875 129.0558319 199540.109375 133.065979 4159.9677734375 133.1022797 14892.526367188 133.6985474 2995.6960449219 135.0816345 55080.31640625 137.0975189 4240.6098632813 139.1129761 11165.014648438 141.0559387 23900.447265625 142.0634308 7953.7177734375 149.0973969 3850.7890625 149.1336365 10095.025390625 151.0765533 6726.1904296875 151.1051788 5843.7856445313 151.1129761 122596.6796875 153.0557251 25994.958984375 153.1287079 16858.1484375 155.071579 22653.90234375 159.0815582 9560.8935546875 161.0973511 35629.29296875 163.1493378 49742.578125 167.0713654 16052.477539062 168.0793915 6118.7319335938 175.149353 12089.959960938 177.0922394 39003 179.0715179 17560.595703125 179.1079407 5504.7924804688 181.0869904 49982.5859375 195.1027374 682340.625 203.1806335 84978.4296875 205.0875092 15185.338867188 205.1958771 3950.1491699219 206.0953522 3436.91015625 219.1751709 3714.7221679688 227.1797485 3709.4528808594 239.1655273 4076.2075195313 245.1915436 21489.7109375 255.2122498 19949.654296875 257.1912231 7298.9794921875 273.2225342 60981.61328125 275.2019348 4943.8696289063 291.1973572 4015.1130371094 299.2017517 26037.458984375 317.2124023 238446.5 335.223114 568270.0625 END IONS BEGIN IONS SPECTRUMID=1850 NAME=LTB5 (LMFA03020010) SMILES=C(/C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O)=C/C/C=C\CC FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=78 50.35180283 2332.5473632813 57.0345993 28079.904296875 57.1741333 2577.0288085938 59.0138588 382098.5 59.78915024 2211.04296875 63.89936447 2585.6416015625 65.03964996 4652.2768554688 69.03464508 25047.267578125 71.01387024 166350.875 76.51506042 2378.9838867188 81.07102966 7943.1411132813 83.05019379 16184.948242188 85.06586456 7368.841796875 93.03460693 13368.0390625 93.07091522 4727.9155273438 95.0501709 5945.2124023438 100.7410431 2525.0620117188 105.0890579 2558.6423339844 107.0502777 6782.0024414063 107.0868149 2845.33984375 108.0579529 3727.599609375 109.0659637 33524.3125 109.1024246 5685.96484375 111.0451965 6527.1899414063 111.0819244 2313.0075683594 113.0244675 19515.208984375 115.039917 11673.750976562 120.0591049 2185.2529296875 121.0660782 3923.4670410156 121.1021729 8077.7924804688 121.6451569 2677.7756347656 123.0815735 86477.109375 128.9707031 2449.6596679688 129.0557861 132858.296875 133.0661469 2721.6594238281 133.1023254 7555.296875 135.0816345 38281.82421875 135.1178284 3580.1066894531 137.0975952 3029.6918945313 141.055603 17260.201171875 147.1179962 22597.08203125 149.0976105 3126.7712402344 151.0766602 3782.52734375 151.1129303 74277.8203125 153.0556183 30604.365234375 153.0626526 2518.498046875 155.0715027 23195.177734375 159.0814667 3528.4780273438 161.0971832 51637.89453125 161.1338806 11202.7890625 163.1130829 4443.3627929688 167.0712128 20009.345703125 167.5411377 2570.529296875 168.0792694 3685.5454101563 173.1336517 24021.869140625 177.0921783 22728.689453125 179.0713654 27388.76171875 181.0870209 42188.765625 187.0756989 4623.6079101563 194.0947418 3492.5864257813 195.1026611 484391.875 196.1061249 4028.8474121094 201.1650238 31105.51171875 203.1444244 4734.0874023438 205.0870514 35885.1953125 207.1026917 3044.5346679688 220.1109161 4011.6037597656 223.0972137 6367.9833984375 237.1497345 3858.5361328125 243.1754303 10357.819335938 253.196579 8039.3881835938 261.1861877 3496.1826171875 266.3874817 2937.2849121094 271.2070312 31892.1484375 297.1855774 12198.860351562 315.1966858 175027.921875 333.2071838 1198067 334.2110901 10425.889648438 END IONS BEGIN IONS SPECTRUMID=1851 NAME=LTB5 (LMFA03020010) SMILES=C(/C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O)=C/C/C=C\CC FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=82 50.89781952 2119.2292480469 54.80428696 2005.6306152344 57.03458405 40116.9140625 59.01383209 559172.25 63.67527008 2152.5185546875 64.35174561 1914.1484375 65.03970337 8927.2451171875 69.0345993 43300.84375 71.01384735 222875.671875 81.07093811 14092.9609375 83.05027771 19818.287109375 85.06591797 13091.515625 91.05530548 3209.7863769531 93.0345459 18810.36328125 93.07107544 7261.5107421875 95.05027771 10442.055664062 95.08666229 2326.580078125 105.0709457 4896.0649414063 107.0502701 9490.3603515625 107.0866394 4357.0234375 108.0583038 2650.8828125 109.0658798 52310.50390625 109.102356 6608.87109375 111.0452805 12321.940429688 111.0815811 2681.0871582031 113.024353 23986.283203125 115.0401306 13293.783203125 119.9832993 1876.3325195313 121.0660553 4713.6416015625 121.1023407 12547.641601562 123.0815582 114155.640625 124.0529556 2290.2416992188 129.0557404 165533.34375 133.0656433 2888.8112792969 133.1023865 13286.39453125 134.0743408 2400.1596679688 135.0815125 41301.90625 135.1179352 3839.7746582031 137.0970917 11547.486328125 139.9081573 3036.345703125 141.0558624 16267.423828125 145.1020355 2359.7524414063 147.0816498 3668.8403320313 147.1179199 29062.02734375 149.0973206 3680.1916503906 149.1336823 2822.388671875 151.076767 3621.6413574219 151.112854 100957.5546875 153.0558014 25851.72265625 155.0714722 31010.18359375 159.0816498 6295.7724609375 161.0971832 51019.62109375 161.1336365 13279.323242188 163.1130524 7538.2749023438 167.0713196 15851.811523438 168.0793915 4290.1943359375 173.1335907 29104.134765625 177.0921326 26989.044921875 179.0714111 32902.5546875 181.0869293 45029.96875 182.5068359 1689.6678466797 187.0770416 1921.7215576172 195.1025696 432573.34375 196.105957 2154.3576660156 201.1649017 35097.43359375 203.1437225 2015.5401611328 205.0870667 33618.89453125 206.0950775 4107.1723632813 217.1593781 2214.4130859375 220.1098785 3738.3327636719 223.0981903 4096.642578125 237.1490326 2207.5190429688 243.175293 10106.888671875 253.1965485 10969.099609375 271.206604 29592.56640625 273.1862488 2037.3231201172 297.1850586 9117.7705078125 315.1776733 2655.8862304688 315.1965637 89801.3671875 333.2071838 259870.4375 334.2106018 2282.0642089844 337.219635 1967.3653564453 END IONS BEGIN IONS SPECTRUMID=1852 NAME=LTC4 (LMFA03020003) SMILES=C(=O)(NCC(O)=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC FORMULA=C30H47N3O9S INCHI=InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 ADDUCT=[M-H]- PEPMASS=624.2960 COLLISION_ENERGY=20,30,40 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=74 58.02975464 2513.2978515625 59.01398468 2372.7575683594 64.86232758 1490.2547607422 66.92825317 1496.6530761719 74.02479553 23047.734375 75.34289551 1614.3383789063 77.98697662 1592.9470214844 79.63471985 1849.0832519531 82.02986145 1870.5166015625 86.02482605 10749.876953125 87.41772461 1622.8947753906 99.05646515 16434.505859375 101.0720749 3684.7038574219 101.5857544 1654.2147216797 109.077179 2366.3745117188 109.3640213 1532.9620361328 115.0097427 3067.4453125 115.0400085 6103.0893554688 123.8920059 1971.2126464844 124.0406342 2238.1359863281 125.0359726 3238.642578125 127.0512924 5939.287109375 128.0354004 91116.7890625 135.0565033 4452.18359375 135.5779419 1818.7697753906 141.0673065 2820.4235839844 143.0462646 139087.578125 145.0618286 6802.587890625 146.0460205 18427.6796875 151.7561188 1617.96875 153.0671997 8620.705078125 160.0074158 8542.15625 160.0200958 3930.0991210938 166.0981598 8427.3544921875 167.0463257 5306.3569335938 167.0821533 8566.96484375 170.0331879 3606.2907714844 171.0407104 2448.3974609375 171.0770264 1778.4274902344 177.0342865 8560.7900390625 179.0363464 2974.8110351563 179.0462341 36845.96484375 181.061615 6435.4057617188 185.0565338 8578.4462890625 192.0774841 4620.9038085938 194.9755859 1590.9753417969 197.0568085 6105.5708007813 199.9119415 1694.6380615234 210.0883484 54572.875 211.3535919 1613.3043212891 228.0988312 3662.3803710938 233.2066498 1744.505859375 235.15271 2560.8310546875 236.0675812 1784.3295898438 254.0782318 78880.9375 272.0889282 154554.28125 288.0658875 5581.2338867188 289.1990051 3104.7954101563 306.0767212 25929.96484375 317.211731 2860.0034179688 321.1176758 1835.4146728516 333.1894531 4901.2202148438 342.0826416 1850.7703857422 351.1986694 5154.005859375 410.3080444 1859.6818847656 477.2417297 2577.4030761719 495.2514343 5795.205078125 508.2483215 12609.556640625 583.4202881 2063.4865722656 588.2752686 3314.3833007813 606.2854614 30268.8125 624.2960205 180049.84375 628.6891479 1736.3642578125 645.4555054 1800.0020751953 END IONS BEGIN IONS SPECTRUMID=1853 NAME=LTC4 (LMFA03020003) SMILES=C(=O)(NCC(O)=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC FORMULA=C30H47N3O9S INCHI=InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 ADDUCT=[M+H]+ PEPMASS=626.3106 COLLISION_ENERGY=12,22,32 RTINSECONDS= CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=79 55.08825302 1637.0886230469 67.05426788 3754.2416992188 71.04901123 2283.2915039063 76.02167511 4035.5209960938 79.0542984 2847.9206542969 81.06990814 7179.2802734375 83.0855484 1809.1358642578 87.04409027 9107.64453125 91.05419159 6357.0571289063 93.06983948 8561.6220703125 95.08544159 5704.2954101563 96.02907562 1634.2424316406 97.0647049 4789.326171875 97.60174561 1645.3156738281 99.04393768 3804.9799804688 105.0698242 15047.020507812 107.0854416 4585.8154296875 109.1010666 4226.4833984375 115.0390167 9396.79296875 117.0699234 6583.7631835938 119.0855637 20161.9140625 121.1011353 4713.8276367188 123.1165924 3602.3383789063 125.0596313 8232.916015625 127.7549438 1614.9831542969 129.0695953 1905.3375244141 131.0854797 5023.5546875 133.1011658 15655.674804688 135.0805054 4504.5185546875 135.1164551 2620.4008789063 137.7503052 1655.7250976563 139.0754242 2536.5908203125 143.0852356 1680.9860839844 145.1013336 3462.0412597656 147.1169891 6664.46484375 149.1319122 2017.3562011719 151.0756683 2719.1042480469 153.0909271 2704.294921875 157.1011658 1923.7618408203 161.1324921 4827.2490234375 162.0219421 6577.2900390625 171.116806 5459.0688476563 173.1325836 3514.8840332031 177.1637726 5310.0522460938 179.0483093 17872.728515625 181.1010132 3242.5483398438 185.095871 3793.2067871094 187.1480865 7014.220703125 189.1638031 149571.078125 195.1166229 2194.6496582031 199.1114502 6703.9692382813 199.1483154 2835.5759277344 203.1792145 7170.3862304688 205.1952057 4495.3359375 209.1322632 2238.8266601563 213.1279144 2457.8225097656 217.1208954 1628.9650878906 227.1431732 2377.6184082031 231.1380005 4724.0053710938 233.0590363 3232.5783691406 235.1693115 6662.8603515625 239.1782532 2525.8488769531 241.1952515 2915.1315917969 245.1531372 2099.349609375 253.1792908 3664.3583984375 255.2103424 3465.1186523438 265.1949463 8494.69921875 283.2058105 12269.013671875 301.2163086 71596.4375 308.091156 86664.5859375 319.2264709 18799.3203125 338.4124756 1809.0372314453 339.9490662 1595.6005859375 388.6517944 1698.2087402344 479.2535095 3136.5344238281 515.6621094 1752.2873535156 538.5227051 1782.5767822266 608.2984009 10459.010742188 626.3104248 72229.1875 END IONS BEGIN IONS SPECTRUMID=1854 NAME=LTC4 (LMFA03020003) SMILES=C(=O)(NCC(O)=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC FORMULA=C30H47N3O9S INCHI=InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 ADDUCT=[M-H]- PEPMASS=624.2960 COLLISION_ENERGY=30,40,50 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=80 58.02986526 13816.670898438 59.01393127 2646.0661621094 65.13375092 1965.892578125 66.03492737 2896.8811035156 71.01403809 1743.2554931641 72.00408173 2732.2551269531 72.0092392 2533.2780761719 74.02482605 55821.09375 81.0222702 1976.4248046875 81.0459671 2618.4499511719 81.12794495 1640.3721923828 82.02991486 4175.4658203125 86.02487183 24340.697265625 86.06130219 3957.8093261719 87.05656433 7901.2397460938 95.83426666 1492.6918945313 97.04057312 2812.8740234375 99.05648804 37901.5390625 100.0041199 3354.57421875 101.0172272 1451.4686279297 101.0720139 10175.436523438 101.8431396 1597.8488769531 102.0563431 4909.6391601563 106.4323883 1686.7972412109 109.0409164 2214.265625 109.0772095 2087.3327636719 111.0564957 3624.1630859375 112.0405273 4412.1850585938 113.043045 2663.1752929688 115.0097122 3282.580078125 115.0401688 13809.48046875 123.056778 2829.4479980469 125.0358429 6625.9169921875 127.0513763 7841.9604492188 128.0354614 154781.75 135.0565796 11880.639648438 141.0671234 10086.2109375 143.0463409 243874.125 145.0619202 12598.51171875 146.0460205 22740.181640625 153.0672607 14826.041992188 155.0831146 2084.0810546875 160.00737 9428.01953125 160.0205841 4368.1196289063 162.2455444 1829.1859130859 163.1491699 2993.0688476563 166.0986023 12407.903320312 166.1725922 1804.2475585938 167.0465851 13802.029296875 167.0827179 14085.793945312 170.0334778 4659.5874023438 171.0412903 4745.9331054688 177.0340729 10484.639648438 179.0366516 3644.9890136719 179.0463562 57080 179.0561829 3183.3801269531 181.0618896 6835.9990234375 184.109375 4874.5600585938 185.0569153 7970.7758789063 192.0780334 6959.0952148438 193.0621948 2778.2614746094 197.0568085 7274.5815429688 199.074295 1692.1881103516 210.0885925 69013.53125 228.0992737 7591.6352539063 235.1530762 4813.6577148438 254.078537 62571.1875 255.2115631 2901.8259277344 272.0891724 76288.9296875 288.0660706 3500.4377441406 289.2012939 3691.9958496094 306.0769348 9278.9453125 317.2127686 3163.6057128906 333.1903992 4011.6159667969 351.2004089 3698.3662109375 495.2549133 1774.5938720703 508.2503662 2496.6254882813 581.2493286 2002.1220703125 624.2939453 2695.8071289063 632.77948 1954.3675537109 END IONS BEGIN IONS SPECTRUMID=1855 NAME=LTC4 (LMFA03020003) SMILES=C(=O)(NCC(O)=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC FORMULA=C30H47N3O9S INCHI=InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 ADDUCT=[M+H]+ PEPMASS=626.3106 COLLISION_ENERGY=20,30,40 RTINSECONDS= CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=95 55.05428696 2082.3728027344 56.6828537 1600.5877685547 57.06994247 1760.0871582031 67.05423737 9809.009765625 67.5552597 1823.2883300781 69.06991577 2703.4978027344 71.04919434 5968.1318359375 71.08555603 2129.162109375 72.32007599 1451.7497558594 72.66381073 1706.7358398438 75.10877991 1428.5104980469 76.02160645 7725.3173828125 79.05432129 6370.3266601563 80.15264893 1738.4790039063 81.06713867 2633.0205078125 81.06985474 12091.97265625 83.0855484 1569.7552490234 87.04406738 15631.694335938 91.05412292 14692.263671875 93.06981659 14224.301757812 95.08535004 7780.248046875 97.0645752 10111.216796875 99.04411316 5966.294921875 105.06987 41207.1328125 107.08564 6167.2880859375 109.1013489 6062.4584960938 111.0804138 1819.1995849609 115.0389481 12130.418945312 115.543457 1469.0367431641 117.0698013 10156.122070312 119.0854797 38698.6328125 121.1013336 9332.5 123.080513 1975.3360595703 123.1171799 3862.5102539063 125.0597916 7187.1591796875 129.0700226 4079.3918457031 130.0500031 2788.8583984375 131.085556 9313.93359375 133.1012421 26702.4140625 135.08078 5665.1328125 135.117218 2803.4226074219 137.0596313 2647.8835449219 137.3119812 1667.0487060547 139.0755005 5798.8818359375 143.070343 1801.8360595703 143.0858917 2604.4333496094 145.1013184 4781.1909179688 146.5934143 1712.1948242188 147.0808868 2633.8493652344 147.1167755 12168.822265625 149.1326294 4000.7221679688 151.0753784 5134.107421875 157.1011658 5774.15625 159.1170349 2892.7604980469 161.1326294 4361.4985351563 162.021759 8616.064453125 165.1888428 1593.4423828125 171.1169891 4770.9477539063 173.1325684 5167.0327148438 175.1485596 2900.1213378906 177.1645508 1764.9730224609 179.0484009 23928.271484375 181.1014709 4626.9575195313 185.096405 4589.4995117188 185.1330719 3938.1257324219 187.1480255 7346.8759765625 189.1637421 148153.671875 195.1162872 4050.7055664063 196.9421692 1665.4998779297 199.1121368 6165.240234375 199.1484222 2908.900390625 201.163681 3614.1748046875 203.1795654 4290.599609375 205.1952667 2701.9833984375 209.1324005 2828.6613769531 213.1273193 3369.5905761719 223.1483917 2055.6076660156 227.1428375 3919.9819335938 227.179184 1925.4676513672 231.1389771 2030.6851806641 233.0595856 6247.3432617188 235.1696777 4577.849609375 239.1798401 2342.6398925781 239.4547424 1795.0161132813 241.1951294 5223.5454101563 243.8862915 1891.0668945313 245.1538696 2471.6437988281 255.2097015 1953.6072998047 265.195343 7170.1572265625 283.2060852 10677.01171875 301.216156 49876.8125 308.0909424 31207.853515625 319.2266846 3726.1447753906 479.2590942 1798.8126220703 654.7173462 1656.0831298828 END IONS BEGIN IONS SPECTRUMID=1856 NAME=LTC4 (LMFA03020003) SMILES=C(=O)(NCC(O)=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC FORMULA=C30H47N3O9S INCHI=InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 ADDUCT=[M+H]+ PEPMASS=626.3106 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=78 59.81841278 1575.5847167969 61.34391403 1503.1437988281 67.05422974 7570.3813476563 71.04920197 2871.3952636719 71.08566284 1750.1220703125 76.02161407 6230.0981445313 79.05426788 4481.0493164063 81.06996918 7140.857421875 87.04407501 12749.564453125 91.054245 11329.427734375 93.06987 9485.5966796875 95.08551025 5036.3930664063 97.06491089 6603.259765625 99.04421234 5735.6713867188 102.7072067 2118.6533203125 103.9722061 1524.4741210938 105.0698624 29432.763671875 107.08564 6593.6108398438 109.1012955 5042.4482421875 115.0388489 11434.349609375 117.0700607 4581.7216796875 119.0855331 26211.330078125 121.101265 6480.3408203125 123.1169815 4221.3701171875 125.059761 7706.25390625 129.0699768 2741.9416503906 131.0854187 7493.3369140625 132.4369659 1574.3084716797 133.1011658 19234.30859375 135.0805511 3626.9497070313 139.076004 2294.5041503906 145.1012878 3974.9729003906 147.0807648 2528.1545410156 147.1168976 7779.8422851563 149.132782 4263.4697265625 151.0751801 1847.7366943359 153.091217 3929.6711425781 156.1856384 1609.8277587891 157.1015472 4358.4565429688 159.117218 2902.078125 161.1325836 5197.1674804688 162.0222015 5737.7280273438 171.1167755 2561.9379882813 173.1326294 4593.388671875 177.1640015 3168.0856933594 179.0484772 19210.3515625 181.1013947 2278.1511230469 185.0960083 4415.9599609375 185.132782 3723.4582519531 187.1482697 5757.916015625 189.1638031 135531.609375 191.1073608 2011.0754394531 195.1167603 2489.4794921875 199.1117706 4858.138671875 199.1486816 3007.8051757813 199.2153015 1835.7086181641 203.1798706 4354.2294921875 205.1952209 1744.2552490234 209.1326294 3077.2778320313 213.1276245 2980.0458984375 217.1219177 1865.6014404297 226.6089935 1857.0358886719 231.1381836 3405.9645996094 233.0596008 5971.8188476563 235.1694794 6378.185546875 239.1791992 1832.6579589844 241.195694 3471.0791015625 253.1796722 2612.9453125 255.2108459 2512.8994140625 265.1955261 6663.4096679688 273.1833496 1974.6734619141 283.2055969 9609.1064453125 301.2163086 53530.87890625 308.0912781 50083.86328125 319.2268372 8644.9345703125 577.6931763 1670.7421875 608.3009033 2180.6154785156 626.3081055 3905.4025878906 END IONS BEGIN IONS SPECTRUMID=1857 NAME=LTC4 (LMFA03020003) SMILES=C(=O)(NCC(O)=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC FORMULA=C30H47N3O9S INCHI=InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 ADDUCT=[M+H]+ PEPMASS=626.3106 COLLISION_ENERGY=12,22,32 RTINSECONDS= CHARGE=1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Positive PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=88 67.054245 2313.0036621094 71.04929352 1766.8864746094 76.02155304 2309.7590332031 77.07610321 1488.3143310547 79.05414581 3457.8159179688 81.06983185 2954.7565917969 85.100914 1679.8542480469 87.04393768 8022.4833984375 89.26524353 1644.4241943359 91.05415344 5629.2319335938 93.06972504 3456.5922851563 95.08552551 2331.1687011719 97.06467438 4503.5278320313 99.04405212 5378.5698242188 105.0697708 16367.62109375 107.085434 2814.2749023438 109.1012039 3387.9270019531 115.039032 7281.7963867188 117.0547714 1996.0042724609 117.0697479 4425.9970703125 119.0855026 18191.28515625 121.1010437 4948.943359375 123.1165543 2322.2895507813 125.0596008 6555.5859375 131.0853882 4794.7563476563 133.1012726 15535.334960938 135.08078 2570.3256835938 135.1167145 3387.7602539063 139.0751038 2574.9755859375 141.8235931 1635.3675537109 143.0704346 2944.8122558594 145.1007538 2299.1743164063 147.116745 6731.0991210938 149.1325073 2746.9177246094 151.0754852 3089.6528320313 153.0909271 1894.4322509766 157.101593 1970.5427246094 161.1327972 3321.3852539063 162.0219879 5799.8168945313 165.090744 2044.1688232422 167.0405273 1742.0987548828 167.8876801 1624.4183349609 169.3782349 1609.8872070313 170.5269012 1783.2691650391 171.1163177 1952.7983398438 173.1322784 3410.1137695313 177.1637878 3602.6398925781 179.0484619 19483.861328125 180.5901184 1786.5789794922 181.1008301 2093.1179199219 185.0961456 2467.5888671875 185.1327209 4224.8940429688 187.148056 6311.4946289063 189.1637421 135120.015625 195.117157 1620.4606933594 199.1481171 2453.6457519531 201.1636047 1986.5168457031 202.4712524 1565.3671875 203.1798706 5859.96875 205.195694 3777.6779785156 209.1326141 2307.9770507813 212.3632812 1632.2845458984 213.1276093 1952.2329101563 217.122406 2684.2353515625 219.1380005 1734.0789794922 223.1477661 3117.8037109375 227.1430817 2953.9675292969 231.1380768 2404.4951171875 233.0589294 5044.166015625 235.1691895 2948.5832519531 241.1941681 3943.4240722656 243.4572601 1578.1845703125 253.1802673 2340.8352050781 255.2103119 2366.9033203125 265.1951294 6819.779296875 283.205658 10829.266601562 287.8365173 1504.4443359375 288.842041 1746.5034179688 301.1943359 2750.1171875 301.2162781 64533.57421875 308.091095 79024.0390625 319.2266846 23778.927734375 347.7578735 1961.8433837891 429.0995178 2020.7478027344 479.2578125 2715.4147949219 560.0822754 1777.2001953125 608.3009033 8746.384765625 626.3102417 69398.921875 END IONS BEGIN IONS SPECTRUMID=1858 NAME=LTE4 (LMFA03020002) SMILES=C(O)(=O)[C@@H](N)CS[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC FORMULA=C23H37NO5S INCHI=InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1 ADDUCT=[M-H]- PEPMASS=438.2320 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=54 51.17590714 1764.671875 56.15546799 1514.6734619141 58.99597168 2006.7106933594 59.01390457 17281.171875 63.81378174 1828.2144775391 68.14445496 1598.5472412109 68.29994965 1559.1086425781 69.03458405 1829.5446777344 71.01386261 5303.404296875 83.05019379 2207.7265625 85.0117569 4661.4829101563 86.02465057 4264.7216796875 87.99887085 2721.1232910156 89.00665283 3647.9091796875 98.01951599 1877.5261230469 111.02742 4516.8901367188 113.0243683 2829.833984375 113.0431442 25931.087890625 115.0401611 106718.2578125 118.2472382 2309.5334472656 120.0125809 100469.515625 123.0811844 1837.5473632813 124.0351944 2510.2683105469 126.8919373 1471.3607177734 129.0380859 13268.016601562 129.0559845 4382.2768554688 141.0557861 1691.1501464844 153.0415497 1790.0029296875 160.0201263 42157.97265625 161.0279083 19957.037109375 163.149353 33691.48046875 173.0278015 7804.9130859375 177.1646729 5473.6713867188 195.0480652 3007.474609375 203.1804657 7090.4506835938 203.9733582 2053.7961425781 235.1527557 202888.078125 255.2118073 26117.015625 264.3397827 2059.7670898438 273.22229 6398.1982421875 279.1784973 7284.6987304688 289.1998291 118281.0859375 291.1782837 3804.1379394531 299.2016602 15171.587890625 307.2098083 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3865.5739746094 257.1915283 2236.0146484375 265.1950684 9845.884765625 283.2055054 14240.249023438 301.216156 85639.390625 307.8938293 1670.6015625 315.0902405 1592.1513671875 319.2271423 13174.36328125 357.4941711 1705.0081787109 422.2359009 2472.0063476563 429.1861572 1816.5280761719 END IONS BEGIN IONS SPECTRUMID=1860 NAME=Lipoxin A4 (LMFA03040001) SMILES=C(/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O)=C/C=C/[C@@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=81 52.41539764 1826.1678466797 55.5424118 1909.7670898438 56.56442261 1634.1201171875 56.99613953 1719.4766845703 57.03462219 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145.0507355 5800.5 148.6323395 2288.0109863281 150.5781555 1591.4747314453 160.0895996 5797.33203125 161.1334686 3887.9375 163.1494446 3339.0104980469 165.1284485 6724.080078125 167.0716095 2109.703125 169.0871887 5393.546875 171.1174774 2490.9206542969 175.113266 3307.3840332031 175.1496735 4307.1586914063 175.6676331 1723.5407714844 179.1443176 2303.1892089844 183.0664215 1621.9932861328 183.9893188 1791.9864501953 189.1287231 13684.854492188 189.1649017 7153.685546875 191.1441803 3698.1433105469 193.0870819 4693.3051757813 199.1494751 9875.6279296875 201.1650848 1787.4099121094 205.1593781 2109.8879394531 207.1391907 4581.8383789063 215.1082153 3550.6999511719 215.1441498 2951.2036132813 217.1599274 196785.921875 218.1638641 2181.5949707031 219.1033325 8493.435546875 233.1191101 8948.564453125 235.1705322 124948.9296875 251.12883 7386.4165039063 271.2066345 17066.763671875 279.1954346 1959.8002929688 289.2177124 18227.802734375 307.2280579 9807.548828125 315.1969604 7283.791015625 333.2073669 16508.373046875 351.2166138 237041.96875 361.9952698 1588.0950927734 END IONS BEGIN IONS SPECTRUMID=1861 NAME=Lipoxin A5 (LMFA03040012) SMILES=C(CCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O FORMULA=C20H30O5 INCHI=InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,8-3-,13-9+,14-10+/t17-,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=349.2021 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=104 53.66041565 2194.4296875 57.03464508 3145.9172363281 58.15360641 1989.5439453125 59.01390076 82973.1796875 60.99316406 4634.8989257813 61.66600418 1907.8388671875 65.72444153 1851.0936279297 66.35877991 1952.4493408203 67.92694092 2147.3198242188 69.03464508 40443.03125 71.0139389 18303.974609375 71.05023193 3127.3361816406 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5634.5532226563 213.1291046 3015.2670898438 215.1085815 5835.9467773438 215.1443024 327826.53125 217.1236877 7917.1796875 219.1027222 10436.950195312 233.1191559 23922.416015625 233.1549072 203910.421875 235.1343536 3570.1743164063 251.128952 23085.685546875 262.1212463 30939.072265625 269.191925 16825.505859375 277.1808777 3604.2492675781 287.2023315 21742.77734375 305.2128296 18405.84375 313.1818237 11107.181640625 331.191803 36275.92578125 339.8937378 1921.1787109375 349.2009277 502449.59375 END IONS BEGIN IONS SPECTRUMID=1862 NAME=Lipoxin B4 (LMFA03040002) SMILES=C(/C=C/[C@@H](O)CCCC(O)=O)=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=104 51.48173523 1825.6882324219 57.03458786 18712.791015625 59.0138588 188681.546875 65.03960419 1897.8978271484 66.04190826 1714.4943847656 69.03460693 52847.6875 69.03699493 2665.828125 71.0138855 61576.078125 71.05023193 8086.8979492188 81.07092285 2116.353515625 83.05028534 23289.955078125 85.06599426 4227.6967773438 87.04523468 1948.900390625 93.03491974 1719.4932861328 93.07093811 2703.8415527344 95.05023193 5965.0532226563 97.06578827 1950.8618164063 99.08152771 5373.0546875 101.7279434 1711.9423828125 103.2532654 1727.1087646484 107.0866013 26718.78125 109.065979 22716.703125 111.0452042 8302.9765625 111.0818176 3865.7707519531 112.7751923 1958.6456298828 113.0245056 11338.23046875 113.0972366 12890.165039062 115.040123 66246.625 115.0452347 3932.7368164063 115.0764847 2509.0825195313 119.0867081 15753.9453125 121.0660019 9595.859375 121.3182755 1683.5045166016 123.0814285 3730.0812988281 129.0557556 75528.3046875 129.0617828 3956.1408691406 129.0923309 18914.16015625 133.1023102 4910.5307617188 134.0737152 2322.7407226563 135.0815582 16008.575195312 137.09729 6232.6806640625 139.1129303 20471.24609375 141.0558472 4457.6040039063 141.0916443 2588.6420898438 143.1078186 2755.7724609375 147.0818176 5176.1328125 148.0888062 2100.4951171875 149.0972443 8849.26953125 149.1330109 1912.0029296875 151.1127014 3102.9611816406 153.0559387 7438.125 155.0714569 65543.0703125 155.0795593 3266.3439941406 159.0814819 3776.9201660156 159.1177673 4314.205078125 161.0971527 12730.1875 161.1335602 4751.2939453125 163.1042633 3378.0395507813 163.1128998 54073.26953125 163.1488647 2787.2802734375 165.0554199 3332.5434570313 165.1285706 56890.48046875 167.0714722 4448.537109375 169.1233063 2538.5161132813 171.1175995 4815.4243164063 175.1126099 3305.9875488281 175.1492615 3034.326171875 177.1285095 22382.109375 179.0710144 4347.3798828125 179.1439209 4319.208984375 181.0870819 57324.50390625 189.1284637 50199.89453125 191.0710297 3689.8232421875 191.1442566 35835.50390625 193.0865021 2816.9006347656 195.1031799 1748.6585693359 201.164917 47963.2890625 203.1077423 6728.8129882813 203.1805878 1987.4940185547 203.2709045 1833.6351318359 207.1027069 28108.04296875 214.2646637 1795.8709716797 214.9890289 2362.3752441406 215.1077576 6833.1821289063 217.1602173 3988.9086914063 219.1025238 4195.1552734375 219.1758575 2096.2138671875 221.1183472 176319.5625 223.1347198 3359.365234375 233.1184235 124348.3671875 243.175293 5308.1088867188 251.1289062 70415.5 253.1959839 4109.388671875 261.1867676 2842.4956054688 265.3334045 1798.7856445313 271.2068481 28236.443359375 279.1963196 3278.6064453125 289.2180481 4879.0703125 291.196167 1839.0015869141 315.1966248 97430.515625 333.2073059 64242.0234375 333.2324524 3563.6220703125 351.2163086 738359.8125 352.2191467 4047.6818847656 END IONS BEGIN IONS SPECTRUMID=1863 NAME=Lipoxin B4 (LMFA03040002) SMILES=C(/C=C/[C@@H](O)CCCC(O)=O)=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=115 52.65992737 1616.1105957031 55.63389587 1561.9515380859 57.0345993 35534.046875 59.01387405 295654.65625 67.01904297 2880.314453125 67.05539703 3471.4931640625 67.70957184 1624.2366943359 69.03462982 77193.4375 69.85877991 1612.5745849609 71.01389313 87213.046875 71.05033112 12887.534179688 81.03462982 3628.2231445313 83.05028534 32994.31640625 85.0659256 8801.154296875 86.12770844 1570.8387451172 88.98011017 1668.9197998047 91.05541229 5317.1918945313 93.03447723 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147.081604 4442.4609375 147.1179962 5604.482421875 149.0974121 15548.443359375 151.1125183 4717.2094726563 153.0559235 5666.9536132813 155.0714264 68045.4375 157.1238403 2024.7373046875 159.0817871 4078.5930175781 159.117981 7475.9345703125 161.0971069 19285.515625 161.1334991 8306.1376953125 163.0766449 2382.8171386719 163.1042633 3738.2084960938 163.112915 60719.578125 163.1491852 2607.697265625 165.0558929 6258.1743164063 165.1285858 72199.1953125 167.0715179 6402.7119140625 171.1179962 8630.205078125 173.0967865 2550.2473144531 173.1334839 2669.6782226563 175.1131897 5256.2275390625 175.1484833 1853.2307128906 175.5305023 1846.5423583984 177.1286163 32175.25390625 179.0716095 2960.0979003906 179.1441803 4224.4897460938 181.0871277 67743.0625 181.0971222 3414.3483886719 186.3800659 1744.0522460938 189.1285095 52829.03515625 191.0714722 3736.4294433594 191.1443024 46854.23828125 193.0871429 3986.9934082031 199.1494598 2475.0297851563 201.1649933 63151.9453125 203.1078949 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INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=50 53.84347153 1549.3793945313 56.53094101 1510.890625 58.69477844 1456.4499511719 59.01391602 6221.3051757813 68.11940765 1421.9194335938 70.07012939 2053.2241210938 77.14122009 1558.791015625 83.05027771 2024.033203125 86.83184814 1645.6278076172 98.80764771 1541.8210449219 103.4341125 1562.6597900391 104.5680542 1517.5426025391 111.081604 3796.3466796875 113.0972672 2911.716796875 137.0969696 2019.189453125 143.9138641 1589.8841552734 165.1285095 10120.53125 171.1026917 7468.8735351563 173.1340942 3349.0317382813 181.1234131 3755.7419433594 191.1085358 1759.1607666016 191.1437683 2535.1481933594 192.2529602 1623.3690185547 193.1234436 14947.434570312 193.1596222 7084.5141601563 194.9136658 1339.1221923828 209.1180267 9166.0244140625 211.1691589 1396.8287353516 214.4168243 1447.3291015625 214.5371552 1692.4504394531 217.1235809 4024.9909667969 219.1750641 1957.5148925781 229.1951904 1707.8005371094 233.5010681 1674.35546875 235.134552 3282.6511230469 247.2069244 14063.211914062 255.2118835 3603.4221191406 263.2014771 5418.01171875 265.2176819 2064.3081054688 273.2223206 6379.72265625 281.2115784 2825.1591796875 291.1968079 22333.33203125 299.2022705 4864.1328125 309.2072754 51698.125 317.2124939 7885.8881835938 335.2232361 8077.8188476563 346.5588074 1515.9790039063 347.4671021 1611.1165771484 353.2321472 131275.90625 377.0472412 1603.0672607422 END IONS BEGIN IONS SPECTRUMID=1865 NAME=PGF2alpha (LMFA03010002) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=35,45,55 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=52 59.01380157 8577.54296875 67.05567932 1485.4858398438 69.03456116 2456.0031738281 69.73070526 1599.9447021484 71.01390076 2728.7023925781 83.05047607 6708.8041992188 84.02413177 1475.1713867188 91.45633698 1711.4119873047 95.05051422 2044.0108642578 96.37007141 1765.3310546875 99.0817337 2683.4548339844 103.5088272 1420.298828125 103.7523346 1755.06640625 111.081543 7350.7778320313 113.0971985 2790.2119140625 125.4793015 1693.0538330078 129.2523346 1399.1147460938 136.5061035 1632.7745361328 138.7130127 1556.3833007813 138.7988434 1608.5395507813 147.1183472 2236.7309570313 148.0912628 1422.6782226563 165.1285858 13002.482421875 171.102951 7313.951171875 173.1338348 2999.5485839844 177.5549164 1831.4271240234 181.1234131 7757.4453125 189.3400421 1647.0708007813 191.1078949 1757.1049804688 191.1444855 3640.2136230469 193.1234436 27569.02734375 193.1598663 8971.4111328125 209.1181335 8853.064453125 211.1706696 3122.4780273438 217.1234436 3118.146484375 219.1765747 2907.1403808594 221.118576 3324.2416992188 222.6641083 1652.5837402344 229.1967316 2906.0544433594 235.1341095 4197.3129882813 244.9330292 1519.4952392578 247.2068176 16142.251953125 255.2124481 4108.36328125 263.2017212 5050.2182617188 273.2229919 3911.7661132813 281.2121582 1854.0963134766 291.1965942 17913.650390625 299.2015381 3163.8071289063 309.2073669 34260.48828125 317.213623 2186.8469238281 335.2232361 4392.1796875 353.2318726 22366.3125 END IONS BEGIN IONS SPECTRUMID=1868 NAME=PGA2 (LMFA03010035) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=75 57.03462601 82332.9921875 59.01386642 466485.21875 60.29188919 56914.02734375 60.55485535 50958.72265625 66.50962067 44455.64453125 67.05540466 458181.8125 73.86506653 49297.83984375 83.05047607 78050.703125 84.67879486 47969.8515625 85.02941132 55203.9453125 91.13314819 53877.375 93.03444672 52571.5546875 95.05034637 294203.78125 99.2852478 51262.1953125 101.1764069 55574.484375 106.0426483 48083.3515625 107.0503311 306967.9375 109.0659485 996342.4375 111.081604 152020.1875 113.0973129 1553238.125 114.9174423 50304.40625 121.0659943 300784.625 123.0820007 61971.36328125 135.0816956 539287.3125 137.0973358 234470.703125 159.0818024 184947.203125 160.0896759 64643.265625 161.097229 192797.15625 163.1129913 640597 163.149292 54273.71484375 165.7399139 46713.1953125 171.1182404 168406.015625 172.0896606 126547.53125 173.0972443 176047.625 174.1051483 433313.65625 175.1129608 2179997.5 178.8233032 44548.015625 183.1026001 103180.34375 185.1185455 121468.546875 186.1039429 64148.8671875 187.1131287 223324.234375 188.1211853 139095.53125 189.1286163 8560317 191.1439819 399434.25 195.1030273 74662.765625 203.1438599 95959.8515625 204.1160431 279923 206.1312256 596460 207.1027679 952309.125 209.1181488 135576.09375 209.1544952 68669.3671875 215.1074829 91581.6640625 215.144165 61574.6484375 217.1239319 255248.359375 217.1598816 793037.125 219.1029358 329964.90625 221.1185303 150731.703125 226.1475525 52823.32421875 229.1596527 114084.3125 231.1028442 144694.265625 233.1184082 2755394.5 235.1341095 1969917.75 235.149292 95506.0859375 235.1688843 55963.69140625 243.1757355 165405.1875 253.1962891 148740.8125 269.1915894 116640.625 271.2068787 19529952 272.2105408 124317.140625 289.2177124 513717.9375 297.1861572 250989.828125 315.1967468 13264188 316.2005615 70667 333.2073975 16798274 334.2108765 124739.2578125 END IONS BEGIN IONS SPECTRUMID=1869 NAME=PGA2 (LMFA03010035) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=30,40,50 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=113 57.03461075 712443 59.01202774 95978.640625 59.01389313 1738146.75 65.03977203 385222.75 66.21176147 46360.7421875 67.05538177 1351854.5 69.5471344 50785.91796875 71.01399994 51786.59765625 73.49949646 42233.1328125 75.61013794 50289.3125 80.02689362 112926.7578125 81.03469086 289819.15625 81.07112885 72584.9765625 83.05028534 259330.390625 85.02957916 122977.9609375 93.03464508 186142.1875 95.05033112 770094.5 97.06588745 105968.7421875 106.0425186 440445.28125 107.0503082 970703 107.0864639 52887.4296875 108.0579681 75384.25 109.065979 2285408 111.0815811 200001.8125 113.0972824 3927574.25 116.2057571 45918.7421875 119.0502777 166836.796875 120.058403 65217.5625 121.0660095 948303.5625 123.0816879 287439.4375 125.0606613 144881.953125 127.0759964 54021.24609375 132.058197 79265.546875 133.0658875 124017.8671875 134.0737305 105572.2890625 135.0816498 1599753.375 137.0973206 459306.625 145.0657806 171209.765625 147.0817261 103734.796875 148.0894165 76600.1875 148.7719269 44453.8046875 157.0658417 87302.578125 157.1024017 90710.1640625 158.0737152 196103.828125 159.0817871 626450.5 160.089386 195794.09375 161.0608673 49002.09765625 161.0974121 714569.3125 162.1047516 64494.46484375 163.1043396 62058.1796875 163.1129761 1213973.125 163.1492157 182351.96875 171.0818787 96355.6484375 171.1184387 343683.96875 172.089447 161591.921875 173.09729 496357.15625 174.1051941 636958.4375 175.1129456 3920197 177.1282654 96498.4453125 183.1026154 200724.34375 185.0973206 97641.5859375 185.1187439 83949.4453125 186.1052551 180797.109375 187.112915 617543.5625 188.1209564 386732.125 189.1285553 10781973 190.1364594 82516.78125 191.1442413 1327828.375 193.1225891 51887.45703125 193.1596222 53428.8359375 195.1026917 87282.8046875 199.1127167 69415.640625 200.1207123 71892.59375 201.0921478 49798.8046875 203.1443176 398793.34375 204.1043854 69211.1953125 204.1157074 750088.1875 206.1311951 1061815.125 207.0914917 80467.1484375 207.1027679 997986.0625 209.1184845 191433.734375 213.12883 78428.6328125 214.1365814 79648.9296875 215.1441345 72003.1328125 216.1515808 93035.5078125 217.12323 431404.9375 217.15979 1238763.875 218.1311798 139214.59375 219.103302 210215.25 219.1390076 48973.55078125 221.1183929 280416.4375 223.13414 60033.7109375 229.1598358 194905.6875 229.1960754 55362.82421875 230.1675873 98404.9921875 231.1027069 204808.984375 233.1186829 335350.59375 235.1341095 2967091.75 239.1656036 93712.21875 243.1755676 403993.625 253.1959534 306791.90625 255.1752167 98715.796875 269.1910706 339843.375 271.2068481 16261948 273.1859436 99921.7421875 289.2174377 298189.96875 291.1966553 84387.6328125 297.1858521 252374.78125 315.1968079 3366643.5 317.0043945 44503.33984375 327.5220642 43687.6484375 329.0643921 45477.11328125 333.2074585 4130647.5 END IONS BEGIN IONS SPECTRUMID=1870 NAME=PGB2 (LMFA03010018) SMILES=C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=58 50.46008682 5735.435546875 57.03460312 15663.345703125 59.01394272 36500 66.25374603 4571.9096679688 67.055336 12862.90234375 76.84729004 5050.439453125 83.05027771 6369.2880859375 95.05027008 7570.80859375 100.9775696 5045.279296875 103.3868942 4030.4074707031 106.0530319 4165.4506835938 107.0502243 11687.754882812 109.0659637 147069.359375 111.0815887 16221.600585938 113.0972977 278145.625 121.0660706 28026.896484375 123.0816116 8865.10546875 125.0972519 5141.1381835938 127.0764771 6713.0356445313 134.4004974 5040.91015625 135.0818024 12684.638671875 137.09729 31390.41796875 157.8371887 5022.86328125 163.112915 85674.2578125 173.0974426 6816.2817382813 175.1129761 425866.15625 178.5601349 4840.4326171875 183.1027832 31535.71484375 185.1183929 20520.337890625 189.0923157 11916.24609375 189.1287231 28439.48828125 191.1442413 73152.7734375 195.102829 19521.6015625 197.1177673 7376.2280273438 201.6927643 5485.3940429688 204.1157379 82205.390625 206.1314545 118537.890625 207.102829 201072.078125 207.1389008 6262.4326171875 209.1184082 34296.87109375 217.1236572 50832.9296875 217.1578979 5559.4453125 218.1310577 7291.4985351563 219.1027374 62087.6875 221.1184998 31985.91796875 233.1186371 11630.668945312 235.1341095 446644.90625 235.1708832 14741.158203125 239.1652069 16452.015625 258.0937195 5158.48046875 263.1657715 5592.8720703125 271.2067871 108193.3984375 289.217926 34561.7890625 291.1961365 10691.8515625 297.1859131 25188.37109375 315.1968384 353747.5625 333.2073975 3556197.75 334.2111206 21466.8515625 END IONS BEGIN IONS SPECTRUMID=1871 NAME=PGB2 (LMFA03010018) SMILES=C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=63 57.03463745 9892.982421875 59.01387405 11006.411132812 60.02013016 8365.4716796875 61.8268013 1721.8760986328 62.16854858 1806.3941650391 63.47712708 1585.7999267578 69.06787872 1938.4053955078 70.0741272 2228.0708007813 81.03446198 2314.0717773438 85.06595612 1789.2850341797 85.29507446 1735.7526855469 109.0660172 8783.537109375 110.072319 22450.791015625 111.0781403 14962.96875 113.0973282 121755.765625 122.0720444 5197.44140625 123.0784683 2522.2294921875 124.8155975 1611.4989013672 128.733017 1627.0111083984 135.0816498 2575.6459960938 137.0393066 1631.3781738281 137.0946198 2165.4487304688 138.103775 5397.0053710938 139.1098022 2858.5612792969 163.1123657 3788.3647460938 165.124588 1896.1458740234 166.1315155 2272.2109375 167.1381378 27844.40234375 177.1229401 2290.8405761719 178.1313934 2307.0219726563 179.1381073 157302.078125 187.1131592 1736.2885742188 187.1279144 7929.9892578125 189.0921631 2258.34765625 189.1437378 5188.3764648438 193.1538696 11418.826171875 195.1694489 30114.423828125 199.1281128 8928.9423828125 201.143692 3050.0817871094 204.115799 30322.080078125 206.1202545 3149.7067871094 206.1314697 32201.96484375 206.2799683 1711.6314697266 207.1380463 2478.4052734375 210.1217957 2915.8203125 211.1279449 55349.41796875 213.1434937 8861.2744140625 214.2711639 1809.6479492188 221.1486206 16545.529296875 223.128067 16627.443359375 225.1438293 10570.622070312 236.176178 3297.1259765625 237.1439972 2769.7229003906 239.159317 143163.375 243.1902466 3810.6025390625 275.2321472 27212.40625 277.211731 2350.6235351563 293.2431946 9909.28515625 295.2215881 3191.1208496094 301.2113342 4948.119140625 319.2220459 93774.3203125 337.2326355 449118.25 338.2359619 4057.9392089844 END IONS BEGIN IONS SPECTRUMID=1872 NAME=PGB2 (LMFA03010018) SMILES=C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1C/C=C\CCCC(=O)O FORMULA=C20H30O4 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1 ADDUCT=[M-H]- PEPMASS=333.2071 COLLISION_ENERGY=30,40,50 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=92 57.0345993 136969.90625 59.01384735 119632.78125 67.05539703 39101.5078125 78.40140533 5220.8559570313 80.02684021 15996.053710938 81.03461456 20520.5234375 83.05026245 29007.5 93.03455353 18410.0625 95.05028534 31056.859375 97.06587982 15114.817382812 99.78318024 4698.9560546875 106.0425339 10464.686523438 107.0503464 32667.470703125 108.0579605 5156.0190429688 109.0659332 320643.0625 111.0816498 50944.14453125 113.0972443 788797.5625 119.0503387 5262.2202148438 120.0584946 4833.287109375 121.0659714 76635.453125 123.0816193 23141.7890625 125.0607376 26542.859375 125.0971069 11573.716796875 127.0762711 10258.22265625 133.0657959 9189.802734375 134.0231934 5077.6020507813 134.0736847 10448.356445312 135.0815277 40136.02734375 137.0973358 96646.671875 139.112915 8661.0234375 147.0814972 9923.068359375 149.0972748 8935.59375 150.0926056 4513.2729492188 157.1025543 9129.25 159.0817108 10305.032226562 160.0895386 7058.4189453125 161.0971069 30265.912109375 162.1055756 5025.0849609375 163.1129608 211368.1875 173.0973816 27041.43359375 175.1128845 694477.4375 177.1287537 13028.068359375 183.1026764 40243.4765625 185.1186066 21695.185546875 186.1047974 8111.7456054688 187.1129608 15439.104492188 187.2422791 4833.638671875 188.1209717 6422.1162109375 189.0921631 13870.366210938 189.1287537 54290.57421875 191.1442566 214861.171875 192.1155396 5246.6254882813 195.1026459 23901.75 197.118515 8012.8857421875 199.1127167 14125.638671875 199.9581451 5002.4956054688 200.1201782 5555.8286132813 201.0924377 6192.0122070313 203.1065216 6543.2661132813 204.1156158 195169.203125 206.1312866 180591.390625 207.1027374 197835.5625 207.1389771 11221.682617188 208.4494476 4560.419921875 209.1186066 50651.82421875 217.1235352 106187.5390625 217.1598206 11545.943359375 218.131485 9934.0908203125 219.1027832 46251.97265625 221.1182404 38982.6171875 232.1476135 5243.318359375 233.1184235 5222.1538085938 235.1340637 654412.5 235.1699219 17580.400390625 239.1650696 12953.783203125 253.194809 5752.33203125 262.1203613 4478.8896484375 263.1648865 5944.8828125 264.1367188 4862.720703125 270.4821167 4445.056640625 271.2068481 111323.5078125 273.1863098 4924.4536132813 276.1372681 7389.5502929688 287.5469971 4390.9174804688 289.2169495 32937.92578125 291.1974487 24000.953125 292.5071411 5264.9096679688 297.186615 27097.09375 315.1968079 342832.1875 320.3355408 5281.8623046875 333.2073669 994856 334.2104492 5839.7329101563 END IONS BEGIN IONS SPECTRUMID=1873 NAME=PGF2alpha (LMFA03010002) SMILES=[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H34O5 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=353.2334 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=32 52.93816757 1575.8818359375 59.01374054 1596.7897949219 71.01343536 1524.1372070313 77.8520813 1360.3312988281 97.69715881 1547.9451904297 133.8031006 1544.9869384766 165.1283264 3447.2258300781 171.1026306 4038.0756835938 189.3863983 1603.6094970703 191.1437988 2741.548828125 193.1239166 8193.6669921875 193.1600189 4277.0063476563 209.1183319 4595.328125 211.1713562 1986.5989990234 217.1242676 2174.3410644531 221.1183929 2224.6535644531 229.1960602 1688.4404296875 229.4788055 1558.3829345703 235.1347961 3487.3168945313 237.4983673 1517.4118652344 247.2065125 6354.0766601563 255.2106934 2636.7731933594 258.8917542 1348.0469970703 263.2014771 1521.5909423828 273.222168 4589.0991210938 291.1966858 15492.8203125 299.2013855 1978.8558349609 309.2072144 43105.3515625 309.2299805 2272.9365234375 317.2125244 5454.4814453125 335.2233582 7551.654296875 353.2320862 208541.203125 END IONS BEGIN IONS SPECTRUMID=1874 NAME=PGF3alpha (LMFA03010138) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=58 59.0138588 7107.1650390625 60.27524948 1783.7687988281 69.03457642 3311.9089355469 71.0139389 4424.7265625 71.05049896 1801.9365234375 72.94045258 1365.81640625 74.24301147 1495.07421875 83.05023956 4858.861328125 97.06596375 2038.5897216797 101.00634 1594.5622558594 106.8455811 1446.1657714844 111.0815887 7536.787109375 114.0554962 1635.2481689453 125.061264 2432.115234375 135.1333313 1558.3155517578 137.0972443 4373.4936523438 139.2239838 1648.8439941406 139.6955719 1656.58203125 157.880722 1609.6381835938 163.1126556 1818.4963378906 165.1285248 11318.387695312 169.0869598 3496.7648925781 171.1027374 25876.953125 173.1334991 6170.197265625 175.1129761 4230.1811523438 181.1235046 10902.604492188 191.1076202 5983.5961914063 191.1440277 11983.19140625 193.1234283 29559.2578125 199.1490326 2519.6372070313 207.1393127 2036.7357177734 209.1182709 28356.876953125 209.1544189 2279.1105957031 217.1233521 9685.7646484375 217.1598358 2994.5498046875 217.9909515 1758.9311523438 219.1027527 15641.8515625 219.1389008 5147.654296875 221.1186218 4528.2939453125 227.1805115 5741.1899414063 235.1340027 13582.420898438 235.1703949 1793.1306152344 238.1212158 13468.71875 245.118042 4781.541015625 245.19133 24726.541015625 253.1965637 12573.297851562 261.1858215 7143.7700195313 263.201416 1738.7175292969 271.1704712 3044.6545410156 271.2074585 9466.9951171875 279.196228 4810.0454101563 289.1811523 26336.486328125 297.1864319 11901.94140625 307.1916809 150605.328125 315.1963196 12137.0234375 333.2075195 31566.802734375 351.2163086 749658.4375 352.2202148 4357.3154296875 END IONS BEGIN IONS SPECTRUMID=1875 NAME=PGF3alpha (LMFA03010138) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=25,33,45 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=81 59.0139389 10912.237304688 64.38114929 1480.1142578125 67.67169189 1589.1813964844 69.03457642 6351.1313476563 71.01398468 9149.83984375 74.92858124 1426.1563720703 83.05033875 10798.1171875 85.06626129 1721.7580566406 88.18566895 1679.8044433594 94.31222534 1728.2811279297 97.06587982 4328.8955078125 110.037674 3351.4399414063 111.0816574 17022.775390625 113.060936 2761.81640625 119.0502548 2077.99609375 119.0866318 2280.0146484375 120.0105667 1539.09375 120.7992859 1562.6530761719 121.0662079 2493.9978027344 123.081543 3553.83984375 125.060936 1766.6716308594 125.0971756 1459.9304199219 135.1180573 2299.501953125 137.097229 7700.8813476563 139.0766602 2083.5788574219 145.1022797 2476.3083496094 147.1178741 4052.609375 150.8645935 1648.7130126953 151.1127777 1452.1655273438 159.2001801 1507.916015625 163.1127319 4166.8486328125 165.1284943 18412.7734375 168.0797424 1946.7958984375 169.087265 4238.0815429688 171.0939026 2478.7683105469 171.1027832 30462.291015625 171.1118927 1746.2465820313 173.1336212 8622.697265625 175.1127319 9216.541015625 178.1004333 1609.0659179688 181.1234283 13097.006835938 183.1029816 2073.6174316406 185.9057159 1511.3553466797 191.1080322 13283.540039062 191.1443634 18698.29296875 193.1234283 49173.734375 201.0927429 2047.6514892578 207.1391602 1918.4473876953 209.1184387 35633.78125 209.154892 5212.7153320313 215.1816406 2331.0866699219 217.1235657 14064.568359375 217.1598969 4590.7353515625 219.1028137 21073.697265625 219.1390381 1672.4768066406 221.1186676 7203.9765625 227.1805573 4996.8120117188 235.1342773 19813.50390625 235.1694794 2178.2629394531 238.1212463 22703.443359375 243.1761627 1834.1750488281 245.1184998 7130.6362304688 245.1911469 33210.95703125 253.1440277 3293.70703125 253.1959991 14191.885742188 261.1855469 9667.1923828125 264.1372986 2980.4411621094 271.1704407 5174.4135742188 271.2073059 13035.243164062 279.1966248 5612.0541992188 289.1812134 31463.138671875 297.1864014 13835.62109375 307.1917725 171034.546875 308.1956787 1695.0327148438 310.2612305 1693.1295166016 315.1967773 13085.015625 333.2076721 29981.15625 349.5220337 1521.8247070313 351.2164917 365995.28125 352.2192993 2071.7761230469 366.6346436 1929.7723388672 END IONS BEGIN IONS SPECTRUMID=1876 NAME=PGF3alpha (LMFA03010138) SMILES=[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=35,45,55 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=95 54.73034668 1583.3969726563 56.61320496 1473.3189697266 56.63769913 1610.1376953125 57.03459167 2028.0794677734 59.0138588 30321.205078125 62.44251633 1397.1877441406 64.022995 1557.986328125 65.03971863 2794.1430664063 67.0553894 2172.5983886719 69.03457642 11788.11328125 69.25974274 1536.6296386719 71.01392365 10624.291015625 71.05039978 3110.3369140625 71.96662903 1508.8431396484 73.06575012 1575.5314941406 81.03449249 1679.3590087891 83.05027771 24206.1484375 85.06609344 3021.3115234375 91.73088837 1442.6716308594 93.03461456 3628.5380859375 95.05041504 4280.7646484375 97.06591797 11092.709960938 107.0867386 2304.4594726563 109.0662918 2488.2280273438 110.0373459 12111.4765625 111.0453186 3254.8012695313 111.0816193 22958.36328125 113.0610733 2168.3740234375 116.1126785 1658.2973632813 119.0505142 3942.1494140625 119.0868301 2810.2663574219 121.0660706 2842.6848144531 123.0819931 3842.7746582031 123.3110428 1672.3297119141 125.0610504 4010.8430175781 125.0972519 3715.8083496094 133.0663452 2309.4643554688 135.0816803 1909.6276855469 137.0971527 11214.954101562 139.0763245 2134.9001464844 139.1131592 1714.3463134766 145.1024628 3197.2221679688 147.0818939 1633.4212646484 147.1176453 9144.578125 149.0975952 1865.8161621094 154.1008453 1685.3870849609 163.1128693 9640.0703125 165.0923309 1976.4044189453 165.1286621 26941.361328125 169.0874023 5427.0483398438 171.1027374 37923.0390625 173.0975494 2454.1333007813 173.1335907 7284.412109375 175.1128082 13594.74609375 181.1236877 20001.87109375 183.1025543 2613.1042480469 183.1182098 1681.4189453125 188.2923737 1488.9193115234 191.1078796 19340.984375 191.1442413 28462.58984375 193.0870667 1813.7651367188 193.1234589 54381.27734375 195.102417 2174.0395507813 199.1495209 3139.2277832031 201.1296082 2645.6579589844 207.138504 2312.7026367188 209.1183929 33055.453125 209.1550446 4787.1743164063 211.1345673 2272.7763671875 213.1147308 1544.6982421875 217.1231232 9391.708984375 217.1597748 4391.2392578125 219.1026917 27088.359375 219.1396637 3234.2341308594 221.1184998 4454.7739257813 227.1811523 8292.919921875 235.1341553 9470.189453125 238.1213837 22304.71875 243.175827 2828.1267089844 245.1186066 5497.1860351563 245.1911926 36296.40625 253.1963654 12663.076171875 261.1870422 8665.98828125 263.2022705 2511.5478515625 264.1362915 2740.1723632813 267.763031 1619.9820556641 271.1711121 5448.1469726563 271.2077026 6744.0849609375 279.1975708 5893.7724609375 289.1812134 24097.43359375 297.1867065 5888.4594726563 307.1917419 91447.390625 315.1968994 3844.1379394531 333.2065735 7090.3862304688 351.2166748 44851.953125 END IONS BEGIN IONS SPECTRUMID=1877 NAME=PGI2 (LMFA03010087) SMILES=[C@@H]1(O)C[C@@H]2O/C(=C\CCCC(=O)O)/C[C@@H]2[C@H]1/C=C/[C@@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=17,27,37 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=382 50.09647781 42.319858551 50.17400601 46.4919204712 50.1941399 44.1139221191 50.19649415 46.1671829224 50.20074076 47.8894577026 50.36296648 44.7493133545 50.3685176 37.5534858704 50.46626884 48.2561378479 50.50597297 41.707988739 50.54061461 49.51171875 51.50538804 42.3392372131 51.64638812 45.1354217529 52.00512392 41.4885025024 52.05741867 48.651348114 52.11997808 48.6665077209 52.82894651 43.1617431641 53.21726344 46.9881057739 53.28403972 41.7388572693 53.36724439 39.9288825989 53.55268725 46.2069015503 53.63103387 48.0327072144 53.70543414 42.3385925293 53.91698679 40.8368301392 54.30217638 39.8491821289 54.37230113 46.9042930603 54.4371682 43.0349769592 54.4699979 45.973400116 54.52071917 44.007194519 54.73205547 41.4935760498 54.74174651 42.3746986389 55.1380046 38.4689903259 55.84765809 45.3186149597 55.90742394 43.319858551 56.20162286 42.8871879578 56.26683475 47.1784439087 56.59495351 41.2616653442 56.84211564 47.6534004211 57.14620504 46.007484436 57.70331649 41.456993103 58.09590586 44.4617538452 58.32240849 42.6305770874 58.62980188 55.9449653625 58.97240819 42.3746452332 59.06143788 40.0859718323 59.533146 40.2496795654 59.90407483 41.3712158203 60.0761115 48.1814956665 60.24705432 42.2845916748 60.28487736 46.581817627 60.93534985 43.4372558594 61.3041993 41.5285110474 61.83343314 52.8453979492 62.69938074 44.0594787598 62.89977894 45.9716072083 62.94958116 87.3261642456 62.95142646 38.4080352783 62.95439002 44.1374397278 63.4319882 44.3739242554 63.81348106 42.3005485535 63.95204092 43.7997016907 64.49189979 49.6697006226 64.9250704 43.6993484497 65.06570744 49.7310371399 65.19879703 48.1095733643 65.31548339 52.3891639709 65.49055064 47.0466346741 65.73757692 50.0666122437 66.80062404 42.7396316528 67.02159721 46.4996910095 67.39354867 49.7821960449 67.74262546 43.0736083984 67.92665451 55.3940696716 67.94494668 57.1917190552 68.16625101 42.9664573669 68.19534228 43.5841636658 68.37453437 40.5449867249 69.00276277 49.528377533 69.23688165 48.5545082092 69.40973516 43.7897453308 69.53001881 41.0738792419 69.68034122 52.7163314819 69.79338089 51.5955314636 70.41577817 48.2809295654 70.44537174 48.2477455139 70.49291369 48.596786499 70.58704624 43.8007164001 70.66422578 47.1382331848 70.72897512 40.6439323425 70.73186082 41.0064888 71.44475509 48.8397598267 71.47612557 44.7138404846 71.49832471 46.2724266052 72.11885494 41.9573097229 72.30450408 41.6948814392 72.33927005 42.1800689697 72.91404752 42.0942192078 73.28501066 40.2729797363 73.57209074 44.7187080383 73.75156593 39.8543777466 73.98820277 40.5215682983 74.58557605 47.0832595825 74.96842221 52.8583602905 75.13562995 48.0981292725 75.8614842 41.3241996765 76.01872072 40.7829666138 76.41760392 50.482711792 76.75621247 41.3497886658 76.91618765 43.8874893188 76.9941713 41.4318466187 77.02328101 41.1316642761 77.07407812 47.1721992493 77.14352908 39.2778396606 77.57108626 46.1871566772 77.67402992 51.5297775269 77.97549087 40.4736938477 78.61099139 44.6438407898 78.87812215 54.241191864 79.01684165 50.5393295288 79.53406079 48.6537704468 79.69432617 41.6027107239 79.8804939 39.7324485779 80.38164477 45.8471298218 80.44146415 42.0185890198 80.56086781 46.5001831055 80.86619476 40.3502082825 81.62989346 44.321937561 81.9841977 43.477481842 82.8674537 42.0587997437 83.05041432 1300.4490966797 83.24863776 42.325668335 83.68025444 41.878818512 84.32511951 48.8174247742 84.74952048 42.3080329895 85.60217792 59.6476821899 86.04782364 45.4678268433 86.13350651 47.1857070923 86.81455837 51.4849357605 88.5488641 43.9266548157 88.82415997 49.9140167236 88.94677131 45.1482086182 89.1445278 47.6211662292 89.20415356 40.704875946 89.22250167 43.2173576355 89.34357107 47.0625190735 89.65224215 49.5345458984 89.80297926 41.7478103638 89.99508709 48.9121856689 90.11137464 50.4530296326 90.23352392 42.1458129883 90.45203132 43.6296958923 90.51688129 47.1590232849 90.82977611 42.7172927856 90.99875789 48.2130737305 91.0829796 43.3801460266 91.82471323 41.5477714539 92.17315022 44.7461471558 92.41586264 43.8749885559 93.27603655 46.3258895874 93.59077565 58.8340072632 93.77960696 42.86302948 94.36400076 45.4878883362 95.46362555 45.5053672791 95.97831183 47.0894584656 96.02306759 43.2351646423 97.68884444 48.8944244385 98.07191385 50.0635681152 98.09158145 48.031993866 99.05803317 44.7876434326 100.4848375 43.1871643066 100.9053961 62.2783241272 101.0404061 42.9807929993 101.0807531 82.6326599121 101.1186247 48.9459190369 101.1365465 104.9684371948 101.2164158 45.5523910522 101.2770312 53.5385627747 101.3183555 46.4432449341 101.3472131 44.2006912231 101.3766174 48.1602249146 101.5939433 45.5193099976 101.8136292 45.2975006104 101.8345565 43.3647422791 102.553475 44.5115280151 102.6131322 46.2572364807 103.0808755 43.9345741272 105.0712421 106.6977462769 105.1074281 41.0677375793 105.5772924 46.3878211975 107.7772198 39.8648834229 111.4447795 50.9987869263 111.7675192 48.8152732849 112.2436676 45.2269859314 112.3253831 52.0326080322 112.4617139 46.6582984924 113.4256912 42.4241409302 113.4342956 42.0724067688 113.7133833 44.8824958801 113.8939689 47.776058197 114.914244 43.6693725586 117.0338633 46.3439826965 117.3945393 48.6956634521 117.6349954 44.3590240479 118.8560989 41.5157279968 119.0708743 48.0843544006 119.1569381 43.6805000305 119.2082961 49.0673522949 120.4282297 42.3079566956 120.4882657 44.685634613 120.9046529 46.8839416504 121.4570726 45.0724334717 123.1242312 46.920425415 123.7053469 49.8471946716 124.7837128 51.741443634 125.4989314 44.4270629883 126.3797155 43.6329803467 126.4188016 43.5448875427 127.0274886 49.6475830078 127.2177659 43.5031776428 128.334307 45.0162239075 128.8673637 44.8950500488 129.1138209 49.9073562622 129.2073218 46.2327880859 129.5659043 48.6535949707 130.9192187 47.2023696899 131.6733126 46.5733337402 132.5549322 44.3939170837 132.6979183 42.8502426147 132.8147102 42.2869033813 133.7928247 45.2977142334 134.0060721 40.6390609741 137.7741 44.1202697754 137.9129867 39.823551178 138.231658 43.9321174622 138.7383752 43.4139823914 139.4056203 41.6278915405 140.3824057 59.1900520325 140.3959241 44.3906936646 141.1669081 51.6904716492 142.0208086 42.1796913147 142.1945694 56.2929534912 144.0645197 54.5114860535 145.0840305 57.566947937 145.6372792 46.6310386658 146.0097028 45.2021102905 146.2775992 44.0397262573 146.9800743 43.0336494446 147.5864733 43.0105743408 150.2689522 48.0353469849 150.5137847 47.565826416 150.863615 47.2886924744 152.9869593 43.8573455811 155.3132983 44.3769111633 159.7579598 38.9256286621 159.9197326 46.191783905 159.9240837 45.552696228 160.2479946 48.4797363281 160.3600292 51.0009803772 162.2511014 47.6867904663 162.392369 40.6581497192 163.1950989 43.0103034973 163.5672194 49.7124137878 163.8377836 45.786239624 164.0648769 47.7467765808 165.6366041 40.5362586975 168.7170876 47.5338592529 169.4082845 48.050201416 170.3571491 43.2663078308 172.20704 44.9674568176 172.8741203 42.9648704529 175.8254162 48.7055625916 176.0709763 44.0720863342 176.5261299 43.6319999695 177.5323668 49.3339881897 177.6917407 49.7246780396 177.9303138 48.4228782654 178.1036524 49.77293396 180.6640565 46.1029815674 183.1093837 43.6317558289 183.2745143 42.9074363708 183.6205096 48.8653717041 185.6321041 47.5985946655 187.1494487 613.0573120117 187.6842052 49.5348243713 188.2919177 52.0677223206 189.1288355 856.2736816406 191.3906683 51.7250518799 192.4830561 41.7569503784 194.1547108 47.2093200684 195.5308111 52.408744812 195.5455721 48.9772605896 197.4842609 54.891418457 199.6961637 45.2840690613 200.7606704 48.7252197266 200.9419697 42.1266365051 202.8583023 84.024055481 203.550948 44.9715881348 205.1599921 668.2276611328 205.7804353 52.0589141846 207.0791174 41.2300453186 207.2186595 54.2507553101 207.3654536 47.9837493896 207.9041168 42.5074195862 208.678217 44.8194580078 209.8188611 78.9384841919 210.1870264 46.0510253906 210.3622658 54.1827888489 210.5568267 46.4294166565 213.0975987 45.2509460449 214.3637058 42.6312217712 215.1079889 1049.1030273438 216.8881011 46.3995552063 220.7427927 42.6858825684 222.2845358 43.8732185364 222.8303642 43.7579345703 224.9807002 42.7505836487 226.965169 49.1941642761 227.6865789 50.694065094 227.8209382 48.4402427673 229.4084585 41.9251098633 229.954443 53.7027778625 232.4481529 42.4102973938 233.118799 592.7461547852 236.5568323 40.0884513855 236.6721397 41.2904014587 237.3694483 47.3853874207 238.002526 44.7953300476 238.8957376 41.798084259 242.2105045 45.2446517944 242.6339397 50.368057251 243.0359564 53.4883728027 244.3146984 46.4353294373 245.1909738 272.1304931641 251.1290111 317.5456237793 258.8898524 47.7688369751 260.2048009 44.6648674011 264.6440634 47.9371643066 265.7159426 44.9655418396 267.0981073 44.5984954834 267.3052895 51.0857582092 268.0690412 44.7901077271 270.7878566 52.3425636292 271.2072729 731.7479248047 271.2876673 41.8798942566 275.9964413 49.9693031311 280.7246762 43.6872138977 289.6807283 48.6328544617 290.3772636 40.8341064453 297.1649374 45.3055877686 298.6747167 42.2723693848 300.8393213 53.2877998352 302.500965 48.9929122925 304.6438599 45.6036338806 311.4954705 43.9640922546 313.8172737 47.3509788513 315.1968384 2380.9294433594 323.8411842 45.1733551025 325.6771902 55.1431427002 325.9127861 56.1239356995 326.9193089 56.1655311584 327.4955928 40.0116195679 328.5288572 48.8871459961 331.2455954 51.0730400085 331.7776148 42.4454689026 332.3145583 47.4943962097 333.2078115 1067.8155517578 339.2676858 44.9233055115 343.3448713 40.1378898621 345.4383233 46.8161697388 346.088368 42.1030235291 346.6123004 51.5068473816 349.4169542 45.5903663635 351.2165431 13172.14453125 353.6415392 41.8609008789 355.7587064 43.6297569275 359.0912682 48.0642433167 361.0092132 53.608455658 363.3168109 45.879650116 364.3213442 50.8914642334 366.6075475 42.8731155396 370.9737326 41.667339325 373.1482343 45.8065185547 375.3172061 41.9921836853 END IONS BEGIN IONS SPECTRUMID=1878 NAME=PGI2 (LMFA03010087) SMILES=[C@@H]1(O)C[C@@H]2O/C(=C\CCCC(=O)O)/C[C@@H]2[C@H]1/C=C/[C@@H](O)CCCCC FORMULA=C20H32O5 INCHI=InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1 ADDUCT=[M-H]- PEPMASS=351.2177 COLLISION_ENERGY=30,40,50 RTINSECONDS= CHARGE=-1 SOURCE_INSTRUMENT=Thermo Scientific Orbitrap Exploris 240 ION_SOURCE=HESI IONMODE=Negative PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula Num peaks=489 50.14019566 42.1798439026 50.15538656 33.4043006897 50.21571305 35.761920929 50.72741741 36.7827186584 50.92808952 36.1421928406 51.04285016 42.8468208313 51.40402527 34.1321411133 51.61120753 38.2074432373 51.64421128 34.5873527527 51.67991906 37.5629310608 51.85277289 35.3471374512 52.05073883 38.0180969238 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