MassBank Record: UT000015



 12,13-EODE; LC-ESI-QIT; MS2; CE:35 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT000015
RECORD_TITLE: 12,13-EODE; LC-ESI-QIT; MS2; CE:35 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 35 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$SPLASH: splash10-002b-0390000000-3ba9cd6fcdf18a7acf0d PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 99.120 15000.0 6 111.040 7500.0 3 113.070 22500.0 10 127.120 12500.0 5 167.040 5000.0 2 169.040 5000.0 2 169.200 7500.0 3 175.120 12500.0 5 176.960 15000.0 6 177.140 47500.0 20 179.120 67500.0 29 179.280 30000.0 13 181.200 17500.0 7 183.116 437500.0 186 195.118 1210000.0 515 197.240 7500.0 3 203.120 17500.0 7 205.250 27500.0 12 220.080 40000.0 17 227.040 25000.0 11 227.360 7500.0 3 233.180 82500.0 35 238.080 7500.0 3 241.200 10000.0 4 249.040 15000.0 6 251.227 45000.0 19 259.120 117500.0 50 259.280 25000.0 11 275.143 15000.0 6 276.800 5000.0 2 277.168 2345000.0 999 277.840 5000.0 2 293.194 82500.0 35 295.155 1802500.0 768 295.980 12500.0 5 //