MassBank Record: UT000012



 12,13-EODE; LC-ESI-QIT; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000012
RECORD_TITLE: 12,13-EODE; LC-ESI-QIT; MS2; CE:20 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 20 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$SPLASH: splash10-0002-0190000000-f405af42dbbd50731db9 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 177.120 40000.0 1 177.316 32500.0 1 177.520 20000.0 1 179.248 70000.0 2 181.376 40000.0 1 182.800 25000.0 1 183.244 722500.0 20 183.988 65000.0 2 194.400 20000.0 1 194.573 25000.0 1 195.251 5820000.0 162 196.137 505000.0 14 197.063 87500.0 2 197.430 25000.0 1 197.720 52500.0 1 198.640 20000.0 1 199.063 20000.0 1 227.440 52500.0 1 233.352 182500.0 5 251.120 32500.0 1 251.280 25000.0 1 251.528 22500.0 1 259.440 30000.0 1 267.303 22500.0 1 277.338 7590000.0 211 277.996 662500.0 18 278.160 505000.0 14 278.391 505000.0 14 278.720 327500.0 9 278.997 122500.0 3 279.450 32500.0 1 293.366 242500.0 7 295.164 35852500.0 999 295.975 372500.0 10 296.625 62500.0 2 296.862 27500.0 1 //