MassBank Record: UT000118



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

ACCESSION: UT000118
RECORD_TITLE: 15-OxoETE; 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$NAME: 15-OxoETE CH$NAME: 15-oxo-5Z,8Z,11Z,13E-eicosatetraenoic acid CH$NAME: 15-KETE CH$NAME: (5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoic acid CH$NAME: 15-Oxo-5,8,11-cis-13-trans-eicosatetraenoate CH$NAME: 15-Oxo-5,8,11-cis-13-trans-icosatetraenoate CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C20H30O3 CH$EXACT_MASS: 318.21949 CH$SMILES: CCCCCC(=O)C=CC=CCC=CCC=CCCCC(O)=O CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ CH$LINK: CAS 81416-72-0 CH$LINK: CAYMAN 34730 CH$LINK: CHEBI 15559 CH$LINK: KEGG C04577 CH$LINK: LIPIDBANK DFA8158 CH$LINK: PUBCHEM 7178
AC$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$SPLASH: splash10-01b9-0289000000-f17e51ccefc93bab69f1 PK$NUM_PEAK: 98 PK$PEAK: m/z int. rel.int. 113.087 1504166.7 95 133.040 12500.0 1 137.440 12500.0 1 138.720 45833.3 3 139.187 583333.3 37 139.840 12500.0 1 141.140 20833.3 1 141.360 16666.7 1 141.760 8333.3 1 142.240 16666.7 1 147.235 300000.0 19 147.920 12500.0 1 149.027 33333.3 2 149.520 8333.3 1 150.880 8333.3 1 151.167 125000.0 8 151.840 16666.7 1 152.560 12500.0 1 152.720 12500.0 1 153.171 125000.0 8 159.218 145833.3 9 160.720 8333.3 1 162.000 8333.3 1 163.120 162500.0 10 163.520 16666.7 1 164.320 8333.3 1 165.241 450000.0 28 166.050 50000.0 3 167.600 8333.3 1 168.160 8333.3 1 173.120 33333.3 2 173.520 16666.7 1 175.236 366666.7 23 176.400 8333.3 1 177.120 354166.7 22 177.920 12500.0 1 178.320 8333.3 1 178.560 8333.3 1 179.225 175000.0 11 179.520 33333.3 2 181.120 16666.7 1 185.200 33333.3 2 189.303 29166.7 2 191.171 375000.0 24 191.760 12500.0 1 192.080 25000.0 2 192.800 20833.3 1 193.040 25000.0 2 193.280 29166.7 2 195.280 8333.3 1 201.124 204166.7 13 202.560 20833.3 1 203.206 1041666.7 66 203.840 16666.7 1 204.080 25000.0 2 204.480 12500.0 1 204.960 8333.3 1 205.120 16666.7 1 205.380 12500.0 1 208.480 8333.3 1 217.144 54166.7 3 217.440 8333.3 1 218.080 8333.3 1 219.274 900000.0 57 220.000 25000.0 2 220.460 20833.3 1 221.040 12500.0 1 227.200 12500.0 1 231.317 79166.7 5 238.960 33333.3 2 239.293 312500.0 20 245.326 291666.7 18 255.343 275000.0 17 256.640 12500.0 1 270.640 8333.3 1 271.360 25000.0 2 273.328 9541666.7 603 273.960 408333.3 26 274.320 137500.0 9 274.600 333333.3 21 274.850 229166.7 14 275.220 54166.7 3 275.458 20833.3 1 275.920 33333.3 2 276.320 16666.7 1 277.600 12500.0 1 281.280 25000.0 2 291.760 8333.3 1 299.272 1679166.7 106 300.080 16666.7 1 300.340 75000.0 5 300.640 20833.3 1 301.840 16666.7 1 317.143 15800000.0 999 317.928 120833.3 8 318.080 50000.0 3 318.320 20833.3 1 318.533 16666.7 1 //