Common Name
LM ID
Instrument
Adduct
Submitter
[{"mz":51.76,"intensity":600},{"mz":55.14,"intensity":4933},{"mz":56.84,"intensity":1689000},{"mz":57.81,"intensity":5048},{"mz":58.81,"intensity":528700},{"mz":64.63,"intensity":9650},{"mz":65.2,"intensity":813},{"mz":66.32,"intensity":2145},{"mz":66.87,"intensity":11870},{"mz":68.35,"intensity":2243},{"mz":68.92,"intensity":40550},{"mz":70.87,"intensity":64000},{"mz":72.55,"intensity":375},{"mz":76.93,"intensity":1580},{"mz":79.06,"intensity":8578},{"mz":79.92,"intensity":10120},{"mz":80.87,"intensity":98920},{"mz":82.92,"intensity":173100},{"mz":84.88,"intensity":328100},{"mz":86.05,"intensity":518},{"mz":87.18,"intensity":943},{"mz":90.87,"intensity":253},{"mz":91.38,"intensity":2716},{"mz":92.85,"intensity":84350},{"mz":94.79,"intensity":136000},{"mz":96.88,"intensity":725500},{"mz":100.57,"intensity":491},{"mz":103.98,"intensity":1476},{"mz":105.22,"intensity":4102},{"mz":106.01,"intensity":31840},{"mz":106.82,"intensity":58880},{"mz":107.42,"intensity":4000},{"mz":108.95,"intensity":276500},{"mz":110.98,"intensity":88060},{"mz":112.97,"intensity":10550000},{"mz":114.58,"intensity":1099},{"mz":115.31,"intensity":7259},{"mz":120.59,"intensity":28450},{"mz":121.22,"intensity":8439},{"mz":122.97,"intensity":82500},{"mz":125.07,"intensity":105700},{"mz":126.34,"intensity":1028},{"mz":127.04,"intensity":40560},{"mz":130.4,"intensity":1073},{"mz":130.96,"intensity":22110},{"mz":132.46,"intensity":6511},{"mz":133.21,"intensity":8260},{"mz":133.83,"intensity":2531},{"mz":134.96,"intensity":261400},{"mz":137.13,"intensity":1233},{"mz":139.07,"intensity":1543000},{"mz":140.3,"intensity":4775},{"mz":140.95,"intensity":146500},{"mz":146.37,"intensity":3349},{"mz":146.93,"intensity":14400},{"mz":147.49,"intensity":4549},{"mz":148.97,"intensity":436700},{"mz":151.09,"intensity":48720},{"mz":152.92,"intensity":104300},{"mz":154.53,"intensity":8447},{"mz":155.13,"intensity":74880},{"mz":158.98,"intensity":102900},{"mz":160.91,"intensity":61920},{"mz":163,"intensity":119000},{"mz":164.31,"intensity":2372},{"mz":165.09,"intensity":143100},{"mz":166.98,"intensity":748900},{"mz":168.73,"intensity":10410},{"mz":174.96,"intensity":38280},{"mz":175.83,"intensity":2701},{"mz":176.96,"intensity":587900},{"mz":178.96,"intensity":434000},{"mz":180.21,"intensity":3310},{"mz":195.02,"intensity":1294000},{"mz":197.58,"intensity":409},{"mz":198.74,"intensity":2986},{"mz":202.57,"intensity":2713},{"mz":204.81,"intensity":8217},{"mz":205.37,"intensity":14670},{"mz":206.64,"intensity":8006},{"mz":207.31,"intensity":1093},{"mz":207.93,"intensity":2637},{"mz":208.65,"intensity":2188},{"mz":211.22,"intensity":1253},{"mz":215.53,"intensity":1755},{"mz":217.79,"intensity":2145},{"mz":231.06,"intensity":18960},{"mz":233.95,"intensity":519},{"mz":235.43,"intensity":1795},{"mz":237.31,"intensity":2392},{"mz":238.62,"intensity":1565},{"mz":239.12,"intensity":1434},{"mz":247.2,"intensity":11420},{"mz":249.09,"intensity":297800},{"mz":250.93,"intensity":11440},{"mz":251.5,"intensity":1107},{"mz":256.96,"intensity":4090},{"mz":271.76,"intensity":1472},{"mz":274.92,"intensity":120100},{"mz":275.56,"intensity":1796},{"mz":293.01,"intensity":2318000}]
Structure
Common name
13-Oxo-ODE
LMID
Systematic name
13-keto-9Z,11E-octadecadienoic acid
Exact mass
294.2195
m/z
293.2
Adduct
[M-H]-
Charge
-1
Ion source
ESI
Instrument
Waters Xevo TQ-XS Triple Quadrupole
Resolution
N/A
For high resolution data only
Ion mode
Negative
Collision Energy (CE)
26
Column
Waters Acquity Premier BEH C18 with VanGuard FIT, 130 Å, 1.7 µm, 2.1 x 100 mm
Mobile phase A
Milli-Q H2O + 0.1 % (v/v) acetic acid
Mobile phase B
ACN:IPA (90:10)
Retention time (min)
8.27
Amount injected
0.25 ng
DOI for method
Date acquired
March 2025
Submitters
Wheelock/Hagn
Source of standard
Larodan
13-Oxo-ODE
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":113.3885,"intensity":47143},{"mz":166.8474,"intensity":70000},{"mz":178.9704,"intensity":84762},{"mz":193.4,"intensity":25238},{"mz":195.0828,"intensity":56667},{"mz":233.1385,"intensity":36190},{"mz":244.9543,"intensity":46190},{"mz":249.1449,"intensity":249520},{"mz":252.9861,"intensity":164760},{"mz":264.85,"intensity":89048},{"mz":272.9248,"intensity":302380},{"mz":275,"intensity":33810},{"mz":275.2269,"intensity":58095},{"mz":293.117,"intensity":6210500}]
Structure
Common name
13-Oxo-ODE
LMID
Systematic name
13-keto-9Z,11E-octadecadienoic acid
Exact mass
294.2195
m/z
293.2
Adduct
[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)
21.11
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
13-Oxo-ODE
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":249.1753,"intensity":367140},{"mz":293.1973,"intensity":5692900}]
Structure
Common name
13-Oxo-ODE
LMID
Systematic name
13-keto-9Z,11E-octadecadienoic acid
Exact mass
294.2195
m/z
293.2
Adduct
[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)
21.11
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
13-Oxo-ODE
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
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Structure
Common name
13-Oxo-ODE
LMID
Systematic name
13-keto-9Z,11E-octadecadienoic acid
Exact mass
294.2195
m/z
293.2
Adduct
[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)
21.11
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