MassBank Record: UT000031



 12-HETE; LC-ESI-QIT; MS2; CE:35 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000031
RECORD_TITLE: 12-HETE; 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$NAME: 12-HETE CH$NAME: 12S-hydoxy-5Z,8Z,10E,14Z-eicosatetraenoic acid CH$NAME: (5Z,8Z,10E,14Z)-12-Hydroxy-5,8,10,14-icosatetraenoic acid CH$NAME: 12(S)-HETE CH$NAME: (5Z,8Z,10E,14Z)-(12S)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid CH$NAME: (5Z,8Z,10E,14Z)-(12S)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid CH$FORMULA: C20H32O3 CH$EXACT_MASS: 320.23514 CH$SMILES: CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 CH$LINK: CAS 54397-83-0 CH$LINK: CAYMAN 34570 CH$LINK: CHEBI 34146 CH$LINK: KEGG C14777 CH$LINK: LIPIDBANK XPR6102 CH$LINK: NIKKAJI J356.364B
AC$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$SPLASH: splash10-0pdi-0492000000-d773bd974eb774388e38 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 56.640 8333.3 14 81.120 12500.0 21 119.120 8333.3 14 139.040 12500.0 21 139.200 16666.7 28 153.200 25000.0 41 161.120 50000.0 83 163.138 137500.0 227 175.200 16666.7 28 177.040 29166.7 48 177.200 41666.7 69 179.112 220833.3 365 181.040 16666.7 28 187.040 16666.7 28 189.160 16666.7 28 203.169 183333.3 303 203.440 16666.7 28 205.200 12500.0 21 215.160 25000.0 41 229.125 195833.3 324 257.182 604166.7 999 257.520 16666.7 28 275.040 16666.7 28 275.200 33333.3 55 283.200 20833.3 34 283.360 16666.7 28 301.160 150000.0 248 301.440 8333.3 14 319.180 100000.0 165 //