MassBank Record: UT000014



 12,13-EODE; LC-ESI-QIT; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000014
RECORD_TITLE: 12,13-EODE; LC-ESI-QIT; MS2; CE:30 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 30 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$SPLASH: splash10-002b-0290000000-8a74ecedbe7b89b6c260 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 99.120 7500.0 1 113.100 22500.0 2 127.240 5000.0 1 129.053 22500.0 2 151.360 15000.0 2 167.040 5000.0 1 169.120 12500.0 1 171.040 15000.0 2 171.200 15000.0 2 177.180 177500.0 18 179.178 285000.0 29 179.840 5000.0 1 181.083 122500.0 13 181.520 15000.0 2 182.380 10000.0 1 183.190 1065000.0 109 184.000 7500.0 1 184.240 10000.0 1 185.440 10000.0 1 194.640 5000.0 1 195.146 4075000.0 418 195.848 50000.0 5 196.080 20000.0 2 196.583 45000.0 5 197.233 47500.0 5 205.088 42500.0 4 205.280 12500.0 1 211.280 7500.0 1 219.120 10000.0 1 220.400 5000.0 1 221.120 15000.0 2 223.303 45000.0 5 227.120 12500.0 1 227.280 25000.0 3 233.237 255000.0 26 233.920 7500.0 1 238.240 7500.0 1 249.240 25000.0 3 251.251 195000.0 20 251.500 15000.0 2 253.200 7500.0 1 257.200 10000.0 1 259.221 127500.0 13 267.280 20000.0 2 274.880 7500.0 1 275.200 35000.0 4 275.360 55000.0 6 277.210 7835000.0 803 277.980 35000.0 4 278.349 80000.0 8 278.960 5000.0 1 293.195 225000.0 23 295.167 9750000.0 999 295.840 27500.0 3 296.560 12500.0 1 296.800 5000.0 1 //