MassBank Record: UT000029



 12-HETE; LC-ESI-QIT; MS2; CE:25 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000029
RECORD_TITLE: 12-HETE; LC-ESI-QIT; MS2; CE:25 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 25 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$SPLASH: splash10-0ldi-0379000000-c9effe9b252cf3a71f9e PK$NUM_PEAK: 106 PK$PEAK: m/z int. rel.int. 107.080 8333.3 1 117.200 33333.3 2 121.120 16666.7 1 129.200 8333.3 1 135.144 316666.7 22 138.640 12500.0 1 138.960 66666.7 5 139.280 112500.0 8 140.160 8333.3 1 145.155 104166.7 7 145.520 12500.0 1 149.143 20833.3 1 153.233 316666.7 22 155.040 70833.3 5 155.200 29166.7 2 155.520 12500.0 1 159.200 37500.0 3 159.360 33333.3 2 161.140 287500.0 20 161.760 12500.0 1 162.000 12500.0 1 162.880 141666.7 10 163.203 983333.3 68 163.680 16666.7 1 163.920 20833.3 1 164.080 41666.7 3 164.720 25000.0 2 165.060 12500.0 1 165.440 16666.7 1 166.000 12500.0 1 167.520 12500.0 1 175.200 12500.0 1 176.960 87500.0 6 177.184 212500.0 15 178.080 8333.3 1 179.161 4937500.0 342 180.110 558333.3 39 181.138 341666.7 24 181.520 29166.7 2 181.680 12500.0 1 182.080 8333.3 1 182.280 8333.3 1 183.040 8333.3 1 183.920 25000.0 2 185.120 12500.0 1 186.560 8333.3 1 187.280 16666.7 1 189.213 116666.7 8 189.440 16666.7 1 190.160 8333.3 1 191.155 108333.3 7 193.200 37500.0 3 193.440 8333.3 1 203.215 1466666.7 102 204.400 16666.7 1 205.180 29166.7 2 205.360 8333.3 1 205.600 8333.3 1 207.132 291666.7 20 208.154 308333.3 21 209.200 16666.7 1 210.880 12500.0 1 213.060 12500.0 1 215.269 112500.0 8 215.520 25000.0 2 217.223 16666.7 1 219.280 33333.3 2 221.200 16666.7 1 221.360 8333.3 1 223.136 187500.0 13 223.520 16666.7 1 225.120 20833.3 1 229.314 579166.7 40 229.840 8333.3 1 230.400 20833.3 1 231.020 16666.7 1 231.300 20833.3 1 231.520 8333.3 1 237.120 29166.7 2 237.360 8333.3 1 247.120 25000.0 2 247.280 16666.7 1 249.200 8333.3 1 255.200 8333.3 1 257.259 11854166.7 820 257.946 325000.0 22 258.160 54166.7 4 258.400 79166.7 5 258.560 29166.7 2 258.880 16666.7 1 263.200 12500.0 1 271.200 12500.0 1 271.600 8333.3 1 273.200 20833.3 1 275.284 1616666.7 112 275.950 20833.3 1 283.317 329166.7 23 291.324 358333.3 25 292.560 20833.3 1 301.226 8075000.0 559 301.816 41666.7 3 302.160 37500.0 3 302.640 25000.0 2 303.040 8333.3 1 319.159 14433333.3 999 320.000 25000.0 2 //