MassBank Record: UT000120



 15-OxoETE; LC-ESI-QIT; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000120
RECORD_TITLE: 15-OxoETE; LC-ESI-QIT; MS2; CE:30 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 30 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$SPLASH: splash10-01b9-0962000000-df808385b0725329323e PK$NUM_PEAK: 73 PK$PEAK: m/z int. rel.int. 56.820 25000.0 8 57.067 25000.0 8 84.930 37500.0 12 93.120 8333.3 3 96.160 8333.3 3 96.960 116666.7 38 97.090 116666.7 38 110.320 8333.3 3 110.960 12500.0 4 112.160 12500.0 4 112.320 25000.0 8 113.091 1920833.3 627 119.200 12500.0 4 132.960 25000.0 8 138.720 25000.0 8 139.153 1254166.7 410 147.138 150000.0 49 147.440 8333.3 3 148.960 12500.0 4 149.200 12500.0 4 151.136 137500.0 45 153.133 100000.0 33 153.440 8333.3 3 155.160 16666.7 5 159.120 179166.7 59 161.120 8333.3 3 162.880 16666.7 5 163.095 75000.0 24 165.122 1862500.0 608 166.080 12500.0 4 167.280 12500.0 4 174.880 45833.3 15 175.123 454166.7 148 176.160 12500.0 4 177.112 108333.3 35 179.077 220833.3 72 181.100 12500.0 4 181.280 16666.7 5 185.040 54166.7 18 186.880 8333.3 3 189.095 158333.3 52 191.122 829166.7 271 193.180 12500.0 4 195.200 20833.3 7 199.280 12500.0 4 201.096 170833.3 56 201.827 20833.3 7 202.240 16666.7 5 202.400 16666.7 5 203.077 162500.0 53 203.360 29166.7 10 205.120 20833.3 7 205.520 8333.3 3 207.120 20833.3 7 215.200 12500.0 4 217.120 154166.7 50 219.089 1095833.3 358 220.960 20833.3 7 227.200 16666.7 5 229.200 16666.7 5 231.120 79166.7 26 239.120 20833.3 7 239.280 12500.0 4 243.200 16666.7 5 244.960 33333.3 11 245.120 179166.7 59 255.240 150000.0 49 271.120 100000.0 33 273.170 3058333.3 999 275.160 16666.7 5 299.140 375000.0 122 315.120 8333.3 3 317.145 1900000.0 621 //