MassBank Record: UT000028



 12-HETE; LC-ESI-QIT; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000028
RECORD_TITLE: 12-HETE; LC-ESI-QIT; MS2; CE:20 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 20 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$SPLASH: splash10-014i-0239000000-975aea1e21d1b6715747 PK$NUM_PEAK: 66 PK$PEAK: m/z int. rel.int. 117.040 12500.0 1 135.301 279166.7 15 135.703 20833.3 1 139.258 133333.3 7 139.440 45833.3 3 145.340 54166.7 3 153.250 37500.0 2 153.760 12500.0 1 159.520 12500.0 1 161.058 87500.0 5 161.420 12500.0 1 163.245 820833.3 45 163.810 20833.3 1 164.080 16666.7 1 164.480 16666.7 1 166.800 12500.0 1 166.980 12500.0 1 177.120 150000.0 8 177.280 41666.7 2 178.560 12500.0 1 179.215 3254166.7 180 179.840 62500.0 3 180.160 250000.0 14 180.848 45833.3 3 181.270 104166.7 6 181.520 29166.7 2 181.776 33333.3 2 182.640 12500.0 1 183.120 12500.0 1 189.200 25000.0 1 189.440 33333.3 2 190.400 12500.0 1 191.440 12500.0 1 203.275 295833.3 16 203.440 91666.7 5 203.564 41666.7 2 206.720 16666.7 1 207.237 95833.3 5 208.320 220833.3 12 209.280 12500.0 1 215.320 25000.0 1 215.520 25000.0 1 223.240 37500.0 2 229.227 16666.7 1 229.440 25000.0 1 256.720 16666.7 1 257.373 6691666.7 370 258.027 362500.0 20 258.320 104166.7 6 258.640 175000.0 10 259.360 20833.3 1 275.360 525000.0 29 275.840 16666.7 1 276.640 12500.0 1 283.520 20833.3 1 291.520 12500.0 1 301.325 5262500.0 291 301.980 333333.3 18 302.313 104166.7 6 302.640 62500.0 3 302.880 25000.0 1 303.520 12500.0 1 304.640 12500.0 1 319.169 18083333.3 999 319.840 25000.0 1 320.000 41666.7 2 //