MassBank Record: UT000173



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

ACCESSION: UT000173
RECORD_TITLE: 5-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$NAME: 5-HETE CH$NAME: 5S-hydroxy-6E,8Z,11Z,14Z-eicosatetraenoic acid CH$NAME: (5Z,8Z,11Z,14Z)-5-Hydroxy-5,8,11,14-icosatetraenoic acid CH$NAME: 5(S)-HETE CH$NAME: (6E,8Z,11Z,14Z)-(5S)-5-Hydroxyicosa-6,8,11,14-tetraenoic acid CH$NAME: 5-Hydroxyeicosatetraenoate CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C20H32O3 CH$EXACT_MASS: 320.23514 CH$SMILES: CCCCCC=CCC=CCC=CC=CC(O)CCCC(O)=O CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 CH$LINK: CAS 70608-72-9 CH$LINK: CAYMAN 34230 CH$LINK: CHEBI 28209 CH$LINK: KEGG C04805 CH$LINK: LIPIDBANK DFA8129 XPR6101 CH$LINK: NIKKAJI J246.648A CH$LINK: PUBCHEM 7367
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: splash10-0pvi-0196000000-b7a43328bfcf1b860873 PK$NUM_PEAK: 75 PK$PEAK: m/z int. rel.int. 56.240 8333.3 1 56.800 8333.3 1 58.960 29166.7 2 71.080 8333.3 1 109.120 29166.7 2 110.960 29166.7 2 111.120 20833.3 1 114.240 12500.0 1 114.560 50000.0 3 115.028 2929166.7 190 117.040 25000.0 2 123.120 20833.3 1 129.040 137500.0 9 141.200 20833.3 1 147.200 12500.0 1 147.360 16666.7 1 149.040 16666.7 1 149.200 12500.0 1 151.280 25000.0 2 155.040 12500.0 1 160.960 16666.7 1 161.120 12500.0 1 163.040 129166.7 8 163.387 16666.7 1 167.200 25000.0 2 169.200 33333.3 2 175.280 25000.0 2 177.226 250000.0 16 177.493 16666.7 1 178.080 29166.7 2 181.200 8333.3 1 189.280 16666.7 1 191.173 79166.7 5 191.440 25000.0 2 199.280 16666.7 1 203.213 5800000.0 377 203.864 258333.3 17 204.160 87500.0 6 204.480 25000.0 2 204.820 12500.0 1 205.294 266666.7 17 209.040 12500.0 1 215.300 220833.3 14 223.120 83333.3 5 223.356 75000.0 5 227.040 16666.7 1 229.200 370833.3 24 231.200 37500.0 2 233.280 16666.7 1 241.303 12500.0 1 244.960 25000.0 2 245.200 29166.7 2 245.440 45833.3 3 247.264 562500.0 37 255.200 20833.3 1 257.236 15370833.3 999 257.907 200000.0 13 258.480 41666.7 3 258.640 29166.7 2 259.177 283333.3 18 259.520 20833.3 1 265.280 16666.7 1 271.040 8333.3 1 271.200 12500.0 1 271.440 16666.7 1 273.216 120833.3 8 275.219 616666.7 40 283.217 212500.0 14 299.040 8333.3 1 299.280 16666.7 1 299.440 12500.0 1 301.181 8258333.3 537 317.189 112500.0 7 319.148 9733333.3 633 319.680 33333.3 2 //