Common Name
LM ID
Instrument
Adduct / Ion
Submitter
5S,6R-DiHETE
Sciex 5500, QqQ
[M-H]-
N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb
[{"mz":58.9,"intensity":12500},{"mz":59.3,"intensity":2500},{"mz":69,"intensity":2083.3333},{"mz":69.3,"intensity":1666.6667},{"mz":97,"intensity":1666.6667},{"mz":99.1,"intensity":6250},{"mz":113.3,"intensity":1666.6667},{"mz":115.0237,"intensity":370000},{"mz":129,"intensity":16250},{"mz":129.17,"intensity":22083},{"mz":136.82,"intensity":4583.3333},{"mz":137.1375,"intensity":2916.6667},{"mz":137.4,"intensity":1666.6667},{"mz":140.7,"intensity":2500},{"mz":141.1,"intensity":5000},{"mz":143,"intensity":2083.3333},{"mz":143.3,"intensity":2916.6667},{"mz":143.6,"intensity":3750},{"mz":144.9358,"intensity":200830},{"mz":152.8833,"intensity":13750},{"mz":153.4,"intensity":2083.3333},{"mz":156.7,"intensity":1666.6667},{"mz":158.7,"intensity":2500},{"mz":159.2,"intensity":3750},{"mz":160.8,"intensity":3333.3333},{"mz":163.0522,"intensity":33750},{"mz":164.8,"intensity":3333.3333},{"mz":165.3667,"intensity":3333.3333},{"mz":166.9167,"intensity":2083.3333},{"mz":170.8,"intensity":3333.3333},{"mz":176.8727,"intensity":37917},{"mz":178.7813,"intensity":13333},{"mz":179.1875,"intensity":8333.3333},{"mz":180.9,"intensity":2083.3333},{"mz":189.1841,"intensity":60000},{"mz":200.9778,"intensity":4166.6667},{"mz":202.9,"intensity":19583},{"mz":203.2364,"intensity":5000},{"mz":205,"intensity":4583.3333},{"mz":209.2,"intensity":3750},{"mz":214.8,"intensity":2083.3333},{"mz":216.8,"intensity":4166.6667},{"mz":217,"intensity":2916.6667},{"mz":217.2167,"intensity":2083.3333},{"mz":219.1799,"intensity":95417},{"mz":227,"intensity":1666.6667},{"mz":228.6,"intensity":1666.6667},{"mz":228.86,"intensity":4583.3333},{"mz":231.2,"intensity":2500},{"mz":232.9,"intensity":2916.6667},{"mz":240.775,"intensity":5833.3333},{"mz":243.1,"intensity":1666.6667},{"mz":245.0688,"intensity":16250},{"mz":246.6,"intensity":2916.6667},{"mz":246.8667,"intensity":16667},{"mz":248.75,"intensity":9166.6667},{"mz":250.1667,"intensity":2500},{"mz":250.9,"intensity":3750},{"mz":251.1,"intensity":3750},{"mz":252.9471,"intensity":34167},{"mz":254.5,"intensity":2500},{"mz":255.0657,"intensity":36667},{"mz":257.3,"intensity":1666.6667},{"mz":259,"intensity":1666.6667},{"mz":260.7583,"intensity":6250},{"mz":262.9533,"intensity":8750},{"mz":263.45,"intensity":1666.6667},{"mz":264.7,"intensity":15417},{"mz":266.94,"intensity":31667},{"mz":269.0875,"intensity":32083},{"mz":270.8,"intensity":2916.6667},{"mz":271.2,"intensity":2916.6667},{"mz":273.1694,"intensity":240000},{"mz":274.9697,"intensity":62917},{"mz":275.5,"intensity":2916.6667},{"mz":278.6,"intensity":1666.6667},{"mz":279.175,"intensity":6666.6667},{"mz":284.7,"intensity":10000},{"mz":285.3,"intensity":2916.6667},{"mz":286.859,"intensity":26667},{"mz":287.4,"intensity":1666.6667},{"mz":290.9632,"intensity":62917},{"mz":292.7824,"intensity":35000},{"mz":293.4,"intensity":1666.6667},{"mz":294.9188,"intensity":123750},{"mz":299.2308,"intensity":23750},{"mz":299.6,"intensity":2500},{"mz":306.92,"intensity":55833},{"mz":314.939,"intensity":380830},{"mz":317.1542,"intensity":212080},{"mz":319.6,"intensity":3750},{"mz":319.86,"intensity":2500},{"mz":320.175,"intensity":2500},{"mz":334.9504,"intensity":1299600}]
Structure
Common name
5S,6R-DiHETE
LMID
Systematic name
5S,6R-dihydroxy-7E,9E,11Z,14Z-eicosatetraenoic acid
m/z
335.2
Adduct / Ion
[M-H]-
Charge
-1
Ion source
ESI
Instrument
Sciex 5500, QqQ
Resolution
N/A
For high resolution data only
Ion mode
Negative
Collision Energy (CE)
-15 - -25
Column
Zorbax Eclipse Plus C18 reversed phase column (2.1 x 150 mm, particle size 1.8 mm; Agilent, Waldbronn, Germany)
Mobile phase A
95/5 (v/v) 0.1% acetic acid (aq)/Eluent B
Mobile phase B
800/150/1 (v/v/v) acetonitrile/methanol/acetic acid
Retention time (min)
18.03
Amount injected
~ 0.3 ng
DOI for method
Date acquired
April 2025
Submitters
N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb
Source of standard
Cayman Chemical
5S,6R-DiHETE
Sciex 6500+/QTrap
[M-H]-
N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb
[{"mz":59,"intensity":10667},{"mz":69.1,"intensity":7666.6667},{"mz":70.9,"intensity":5000},{"mz":71.1,"intensity":4000},{"mz":73.1,"intensity":2000},{"mz":82.7,"intensity":2000},{"mz":83.2,"intensity":2000},{"mz":95.1,"intensity":2000},{"mz":96.9,"intensity":2666.6667},{"mz":98.7,"intensity":3000},{"mz":99.2,"intensity":3333.3333},{"mz":108.8,"intensity":3333.3333},{"mz":109.2,"intensity":2666.6667},{"mz":111.2,"intensity":2000},{"mz":113.2,"intensity":2666.6667},{"mz":114.9,"intensity":160000},{"mz":123.1,"intensity":1666.6667},{"mz":126.9,"intensity":2000},{"mz":129.2,"intensity":9000},{"mz":135,"intensity":2000},{"mz":137.2,"intensity":7333.3333},{"mz":141,"intensity":2333.3333},{"mz":142.8,"intensity":2000},{"mz":143.1,"intensity":1666.6667},{"mz":143.7,"intensity":3333.3333},{"mz":144.3,"intensity":5000},{"mz":144.8,"intensity":64000},{"mz":149.3,"intensity":2000},{"mz":153.1,"intensity":7000},{"mz":154.9,"intensity":2333.3333},{"mz":155.4,"intensity":1666.6667},{"mz":156.9,"intensity":1666.6667},{"mz":158.6,"intensity":2333.3333},{"mz":158.9,"intensity":5333.3333},{"mz":159.4,"intensity":1666.6667},{"mz":163.2,"intensity":19333},{"mz":164.7,"intensity":3333.3333},{"mz":165,"intensity":4000},{"mz":166.9,"intensity":3000},{"mz":167.1,"intensity":4666.6667},{"mz":170.5,"intensity":2333.3333},{"mz":170.7,"intensity":5666.6667},{"mz":171.2,"intensity":4666.6667},{"mz":174.9,"intensity":2333.3333},{"mz":175.1,"intensity":2333.3333},{"mz":175.4,"intensity":1666.6667},{"mz":176.8,"intensity":14333},{"mz":178.9,"intensity":3000},{"mz":181.1,"intensity":2333.3333},{"mz":182.7,"intensity":2000},{"mz":187,"intensity":1666.6667},{"mz":189.2,"intensity":26333},{"mz":190.8,"intensity":4000},{"mz":192.8,"intensity":6333.3333},{"mz":201.2,"intensity":11333},{"mz":202.9,"intensity":10000},{"mz":204.9,"intensity":1666.6667},{"mz":205.2,"intensity":1666.6667},{"mz":206.9,"intensity":1666.6667},{"mz":207.3,"intensity":1666.6667},{"mz":209.1,"intensity":3000},{"mz":210.8,"intensity":2666.6667},{"mz":215.1,"intensity":2333.3333},{"mz":216.6,"intensity":2333.3333},{"mz":217.1,"intensity":7333.3333},{"mz":219.1,"intensity":44667},{"mz":226.9,"intensity":1666.6667},{"mz":227.1,"intensity":1666.6667},{"mz":228.7,"intensity":2000},{"mz":229,"intensity":1666.6667},{"mz":231,"intensity":5333.3333},{"mz":235,"intensity":2000},{"mz":235.3,"intensity":2000},{"mz":237.1,"intensity":1666.6667},{"mz":239.1,"intensity":2666.6667},{"mz":239.3,"intensity":1666.6667},{"mz":245.3,"intensity":4333.3333},{"mz":248.5,"intensity":1666.6667},{"mz":249.1,"intensity":3666.6667},{"mz":250.2,"intensity":3000},{"mz":251.3,"intensity":2000},{"mz":252.3,"intensity":1666.6667},{"mz":253,"intensity":8333.3333},{"mz":253.3,"intensity":6666.6667},{"mz":255.3,"intensity":9666.6667},{"mz":256.9,"intensity":2000},{"mz":257.3,"intensity":1666.6667},{"mz":263.3,"intensity":3666.6667},{"mz":264.7,"intensity":1666.6667},{"mz":264.9,"intensity":1666.6667},{"mz":267,"intensity":3666.6667},{"mz":271.1,"intensity":3666.6667},{"mz":273,"intensity":36000},{"mz":274.9,"intensity":7666.6667},{"mz":276.1,"intensity":1666.6667},{"mz":286.8,"intensity":2666.6667},{"mz":291.4,"intensity":5000},{"mz":295.1,"intensity":8333.3333},{"mz":299,"intensity":5333.3333},{"mz":299.4,"intensity":4333.3333},{"mz":305,"intensity":1666.6667},{"mz":315,"intensity":6666.6667},{"mz":317.3,"intensity":51333},{"mz":335.2,"intensity":24333}]
Structure
Common name
5S,6R-DiHETE
LMID
Systematic name
5S,6R-dihydroxy-7E,9E,11Z,14Z-eicosatetraenoic acid
m/z
335.2
Adduct / Ion
[M-H]-
Charge
-1
Ion source
ESI
Instrument
Sciex 6500+/QTrap
Resolution
N/A
For high resolution data only
Ion mode
Negative
Collision Energy (CE)
-15 - -25
Column
Zorbax Eclipse Plus C18 reversed phase column (2.1 x 150 mm, particle size 1.8 mm; Agilent, Waldbronn, Germany)
Mobile phase A
95/5 (v/v) 0.1% acetic acid (aq)/Eluent B
Mobile phase B
800/150/1 (v/v/v) acetonitrile/methanol/acetic acid
Retention time (min)
18.03
Amount injected
~ 0.3 ng
DOI for method
Date acquired
March 2025
Submitters
N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb
Source of standard
Cayman Chemical
5S,6R-DiHETE
Thermo QExactive HF
[M-H]-
N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb
[{"mz":50.48714066,"intensity":2113.462646},{"mz":52.1178093,"intensity":1964.895386},{"mz":56.98345184,"intensity":1880.731812},{"mz":57.03421783,"intensity":6086.589355},{"mz":58.35998917,"intensity":2092.654785},{"mz":59.01345825,"intensity":77954.39844},{"mz":65.03941345,"intensity":1941.243164},{"mz":65.49543762,"intensity":1976.55603},{"mz":69.03430176,"intensity":55385.30859},{"mz":70.60948944,"intensity":2421.075684},{"mz":70.78448486,"intensity":2202.903076},{"mz":71.01361084,"intensity":35931.66016},{"mz":71.0499115,"intensity":2602.209229},{"mz":73.02929688,"intensity":9130.579102},{"mz":73.21246338,"intensity":2392.08667},{"mz":80.89089203,"intensity":2410.919678},{"mz":81.88024902,"intensity":2143.943359},{"mz":82.03617096,"intensity":1906.427856},{"mz":83.05010223,"intensity":12785.8457},{"mz":83.09240723,"intensity":2234.591309},{"mz":84.92534637,"intensity":2251.382568},{"mz":86.58247375,"intensity":2076.039307},{"mz":87.04504395,"intensity":7130.287109},{"mz":91.2822876,"intensity":2022.561646},{"mz":95.05016327,"intensity":9147.216797},{"mz":95.502388,"intensity":2286.125},{"mz":97.02961731,"intensity":7585.705566},{"mz":97.06601715,"intensity":5539.121094},{"mz":99.04523468,"intensity":5956.186035},{"mz":99.08152771,"intensity":2737.636963},{"mz":99.69325256,"intensity":2032.036865},{"mz":101.0608902,"intensity":2631.0625},{"mz":106.9466476,"intensity":1956.000488},{"mz":107.322197,"intensity":2164.005859},{"mz":108.0578995,"intensity":2449.227783},{"mz":109.0658264,"intensity":7609.594727},{"mz":113.0242844,"intensity":3399.814697},{"mz":113.6808243,"intensity":2207.103271},{"mz":115.0400085,"intensity":268946.9375},{"mz":115.0764236,"intensity":2416.309814},{"mz":123.0814133,"intensity":3703.910156},{"mz":126.3754272,"intensity":2272.795654},{"mz":129.0557404,"intensity":8572.399414},{"mz":141.0556488,"intensity":4125.504395},{"mz":143.0348663,"intensity":2224.94458},{"mz":143.0712891,"intensity":3169.822021},{"mz":144.0428314,"intensity":7513.045898},{"mz":145.0505981,"intensity":57364.75},{"mz":149.1334839,"intensity":5011.073242},{"mz":153.0558777,"intensity":2761.677246},{"mz":159.0664673,"intensity":2068.931396},{"mz":163.1492157,"intensity":52735.44531},{"mz":175.1494141,"intensity":4760.011719},{"mz":176.9880829,"intensity":4812.991699},{"mz":189.1648407,"intensity":65215.51953},{"mz":189.5182037,"intensity":2189.057129},{"mz":192.9586487,"intensity":3845.670654},{"mz":193.1909027,"intensity":1979.222168},{"mz":201.1651154,"intensity":3367.170898},{"mz":203.1804199,"intensity":20405.51367},{"mz":217.1604004,"intensity":2253.588867},{"mz":219.1753845,"intensity":43835.76563},{"mz":228.9897919,"intensity":2252.981934},{"mz":231.0049896,"intensity":2640.574707},{"mz":234.7620697,"intensity":4663.642578},{"mz":245.19104,"intensity":4713.819336},{"mz":246.9991455,"intensity":2488.550537},{"mz":248.9962158,"intensity":2680.320557},{"mz":255.2120056,"intensity":5740.344727},{"mz":263.2018738,"intensity":2511.33374},{"mz":266.9861145,"intensity":4862.016602},{"mz":273.2225952,"intensity":27693.55664},{"mz":274.9941406,"intensity":3185.909424},{"mz":281.4237366,"intensity":2040.244019},{"mz":282.5447388,"intensity":2045.26001},{"mz":294.9811707,"intensity":10699.78906},{"mz":295.000946,"intensity":3848.557373},{"mz":299.2019043,"intensity":5039.750488},{"mz":314.9876404,"intensity":9538.842773},{"mz":315.0063477,"intensity":6745.513184},{"mz":317.2122192,"intensity":28843.92578},{"mz":330.5114746,"intensity":2262.989258},{"mz":334.9942627,"intensity":7135.350586},{"mz":335.0135498,"intensity":2526.973389},{"mz":335.223114,"intensity":5706.794922},{"mz":342.5737915,"intensity":2562.584961},{"mz":355.2631226,"intensity":2321.257813}]
Structure
Common name
5S,6R-DiHETE
LMID
Systematic name
5S,6R-dihydroxy-7E,9E,11Z,14Z-eicosatetraenoic acid
m/z
335.2
Adduct / Ion
[M-H]-
Charge
-1
Ion source
HESI
Instrument
Thermo QExactive HF
Resolution
Not Available
For high resolution data only
Ion mode
Negative
Collision Energy (CE)
30
Column
Zorbax Eclipse Plus C18 reversed phase column (2.1 x 150 mm, particle size 1.8 mm; Agilent, Waldbronn, Germany)
Mobile phase A
95/5 (v/v) 0.1% acetic acid (aq)/Eluent B
Mobile phase B
800/150/1 (v/v/v) acetonitrile/methanol/acetic acid
Retention time (min)
18.03
Amount injected
~ 0.3 ng
DOI for method
Date acquired
February 2025
Submitters
N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb
Source of standard
Cayman Chemical