MassBank Record: UT000010



 12,13-EODE; LC-ESI-QIT; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000010
RECORD_TITLE: 12,13-EODE; LC-ESI-QIT; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.10.19, modified 2011.08.03)
AUTHORS: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo.
LICENSE: CC BY-NC-SA

CH$NAME: 12,13-EODE CH$NAME: 12,13-epoxy-9Z-octadecenoic acid CH$NAME: (+-)12(13)-EpOME CH$NAME: 12,14-EODE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H32O3 CH$EXACT_MASS: 296.23514 CH$SMILES: CCCCCC(O1)C(CC=CCCCCCCCC(O)=O)1 CH$IUPAC: InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8+ CH$LINK: CAYMAN 52450 CH$LINK: LIPIDBANK DFA8008
AC$INSTRUMENT: 4000Q TRAP, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QIT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: IGNORE rel.val. < 0.5 MS$DATA_PROCESSING: WHOLE Analyst 1.4.2
PK$SPLASH: splash10-0002-0090000000-24eff90c219cd2807026 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 195.247 947500.0 22 196.440 40000.0 1 233.341 112500.0 3 277.395 2582500.0 59 278.009 57500.0 1 278.240 62500.0 1 278.383 62500.0 1 278.733 90000.0 2 295.164 43605000.0 999 296.044 587500.0 13 296.570 195000.0 4 296.778 50000.0 1 297.173 35000.0 1 //