MassBank Record: UT000119



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

ACCESSION: UT000119
RECORD_TITLE: 15-OxoETE; 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$NAME: 15-OxoETE CH$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 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$SPLASH: splash10-01b9-0594000000-565acf0178bd3b119607 PK$NUM_PEAK: 125 PK$PEAK: m/z int. rel.int. 55.360 25000.0 2 57.063 12500.0 1 84.960 16666.7 1 85.200 25000.0 2 92.960 29166.7 2 93.240 16666.7 1 95.140 12500.0 1 96.800 20833.3 2 97.084 87500.0 7 112.480 12500.0 1 113.107 3191666.7 238 115.040 8333.3 1 116.080 12500.0 1 121.120 8333.3 1 133.040 41666.7 3 133.280 12500.0 1 137.040 12500.0 1 138.480 12500.0 1 139.161 1733333.3 129 139.760 29166.7 2 139.920 41666.7 3 140.300 41666.7 3 140.640 8333.3 1 141.215 79166.7 6 141.840 16666.7 1 144.240 8333.3 1 147.147 587500.0 44 147.787 16666.7 1 148.000 16666.7 1 148.320 8333.3 1 149.120 116666.7 9 149.440 12500.0 1 150.720 12500.0 1 151.194 404166.7 30 152.080 12500.0 1 152.800 16666.7 1 153.166 283333.3 21 153.760 29166.7 2 159.155 362500.0 27 159.920 16666.7 1 161.100 12500.0 1 161.280 12500.0 1 163.148 345833.3 26 164.320 25000.0 2 164.480 12500.0 1 164.800 37500.0 3 165.147 2445833.3 182 165.760 83333.3 6 166.176 41666.7 3 166.560 33333.3 2 166.960 16666.7 1 167.120 25000.0 2 167.340 79166.7 6 173.080 120833.3 9 173.760 20833.3 2 175.153 983333.3 73 177.153 479166.7 36 179.120 412500.0 31 179.600 12500.0 1 181.280 25000.0 2 183.040 12500.0 1 185.200 195833.3 15 189.143 137500.0 10 189.440 29166.7 2 189.920 8333.3 1 190.320 16666.7 1 191.167 1041666.7 78 191.800 8333.3 1 192.080 20833.3 2 192.507 25000.0 2 192.960 12500.0 1 193.200 12500.0 1 193.360 16666.7 1 195.160 16666.7 1 195.640 25000.0 2 199.200 29166.7 2 201.113 379166.7 28 202.220 12500.0 1 203.172 1083333.3 81 203.760 20833.3 2 204.103 33333.3 2 204.350 29166.7 2 204.560 12500.0 1 205.211 104166.7 8 205.520 20833.3 2 209.920 12500.0 1 215.040 20833.3 2 215.360 25000.0 2 215.920 8333.3 1 217.155 279166.7 21 219.182 2650000.0 198 219.787 79166.7 6 220.080 12500.0 1 220.560 16666.7 1 221.040 41666.7 3 221.360 12500.0 1 227.280 12500.0 1 230.200 12500.0 1 231.040 25000.0 2 231.265 70833.3 5 238.800 16666.7 1 239.181 462500.0 34 244.320 8333.3 1 245.257 679166.7 51 255.040 66666.7 5 255.283 287500.0 21 256.400 8333.3 1 257.760 8333.3 1 258.400 8333.3 1 271.300 129166.7 10 273.217 13400000.0 999 273.871 133333.3 10 274.056 191666.7 14 274.240 20833.3 2 274.960 41666.7 3 281.140 91666.7 7 281.280 45833.3 3 289.120 29166.7 2 299.211 1700000.0 127 299.920 16666.7 1 315.120 8333.3 1 317.130 12220833.3 911 317.760 16666.7 1 318.160 16666.7 1 318.740 12500.0 1 //