MassBank Record: UT000030



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

ACCESSION: UT000030
RECORD_TITLE: 12-HETE; 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$NAME: 12-HETE CH$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 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$SPLASH: splash10-0pxr-0495000000-457b5c2abb8cf041bf1d PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 95.120 8333.3 2 117.200 8333.3 2 133.120 12500.0 3 135.227 16666.7 5 139.152 112500.0 30 143.120 8333.3 2 144.880 12500.0 3 145.120 12500.0 3 153.140 125000.0 34 155.040 12500.0 3 159.120 45833.3 12 161.112 141666.7 38 163.058 395833.3 107 177.138 191666.7 52 179.110 1350000.0 365 179.840 12500.0 3 180.160 12500.0 3 181.108 175000.0 47 188.720 12500.0 3 189.156 116666.7 32 191.040 16666.7 5 191.200 16666.7 5 201.280 12500.0 3 203.159 612500.0 166 205.120 25000.0 7 205.280 12500.0 3 207.040 104166.7 28 208.160 16666.7 5 211.120 16666.7 5 215.133 95833.3 26 217.120 20833.3 6 219.200 12500.0 3 223.120 16666.7 5 223.280 20833.3 6 225.120 12500.0 3 229.186 475000.0 129 231.440 8333.3 2 233.280 8333.3 2 255.120 41666.7 11 257.193 3691666.7 999 257.840 20833.3 6 265.200 16666.7 5 275.251 391666.7 106 283.141 279166.7 76 291.228 141666.7 38 299.120 12500.0 3 301.159 2037500.0 551 301.600 8333.3 2 319.154 1962500.0 531 //