MassBank Record: UT000112



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

ACCESSION: UT000112
RECORD_TITLE: 15-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$NAME: 15-HETE CH$NAME: 15S-hydroxy-5Z,8Z,11Z,13E-eicosatetraenoic acid CH$NAME: (5Z,8Z,11Z,14Z)-15-Hydroxy-5,8,11,14-icosatetraenoic acid CH$NAME: 15(S)-HETE CH$NAME: (15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate CH$NAME: (15S)-15-Hydroxy-5,8,11-cis-13-trans-icosatetraenoate CH$NAME: (5Z,8Z,11Z,13E)-(15S)-15-Hydroxyicosa-5,8,11,13-tetraenoic acid CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C20H32O3 CH$EXACT_MASS: 320.23514 CH$SMILES: CCCCCC(O)C=CC=CCC=CCC=CCCCC(O)=O CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 CH$LINK: CAS 54845-95-3 CH$LINK: CAYMAN 34720 CH$LINK: CHEBI 15558 CH$LINK: KEGG C04742 CH$LINK: LIPIDBANK DFA8140 CH$LINK: NIKKAJI J246.650C CH$LINK: PUBCHEM 7313
AC$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$SPLASH: splash10-0pdi-0693000000-f4fd2c47e2e2d4e7686c PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 82.960 12500.0 22 98.960 12500.0 22 113.074 75000.0 133 139.040 62500.0 111 147.133 58333.3 104 160.960 50000.0 89 161.093 50000.0 89 163.027 58333.3 104 167.060 12500.0 22 175.040 266666.7 474 177.120 29166.7 52 177.280 16666.7 30 183.040 20833.3 37 189.200 12500.0 22 193.040 20833.3 37 199.120 16666.7 30 200.960 20833.3 37 201.147 16666.7 30 201.280 20833.3 37 203.096 104166.7 185 205.120 20833.3 37 215.200 33333.3 59 219.080 41666.7 74 221.120 58333.3 104 223.040 16666.7 30 229.160 120833.3 215 255.120 8333.3 15 257.178 562500.0 999 257.520 12500.0 22 259.040 8333.3 15 273.120 8333.3 15 275.280 29166.7 52 283.280 20833.3 37 301.142 179166.7 318 319.099 245833.3 437 //