MassBank Record: UT000016



 12,13-EODE; LC-ESI-QIT; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000016
RECORD_TITLE: 12,13-EODE; LC-ESI-QIT; MS2; CE:40 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 40 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$SPLASH: splash10-004j-0390000000-7d08411d70342a20ba6a PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 98.960 10000.0 30 99.280 7500.0 22 112.960 10000.0 30 162.960 7500.0 22 177.040 20000.0 59 179.040 10000.0 30 183.098 87500.0 259 195.078 122500.0 363 205.120 7500.0 22 222.080 7500.0 22 223.040 5000.0 15 233.040 17500.0 52 233.180 17500.0 52 259.223 7500.0 22 277.188 337500.0 999 293.280 15000.0 44 295.208 172500.0 511 //