MassBank Record: UT000121



 15-OxoETE; LC-ESI-QIT; MS2; CE:35 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000121
RECORD_TITLE: 15-OxoETE; LC-ESI-QIT; MS2; CE:35 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 35 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$SPLASH: splash10-014r-0920000000-c91bf031286952802dc9 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 56.960 12500.0 12 85.200 25000.0 24 95.040 8333.3 8 96.880 12500.0 12 97.200 16666.7 16 108.960 8333.3 8 111.040 25000.0 24 112.720 16666.7 16 113.101 620833.3 598 133.040 12500.0 12 139.109 662500.0 638 147.090 45833.3 44 149.200 29166.7 28 151.200 50000.0 48 153.040 20833.3 20 153.240 8333.3 8 158.960 45833.3 44 163.040 33333.3 32 165.108 1037500.0 999 173.120 16666.7 16 175.164 158333.3 152 177.060 58333.3 56 179.200 16666.7 16 189.083 154166.7 148 191.143 408333.3 393 199.200 8333.3 8 201.120 54166.7 52 202.000 25000.0 24 203.040 45833.3 44 205.040 16666.7 16 215.120 29166.7 28 219.120 220833.3 213 245.120 29166.7 28 255.120 20833.3 20 255.280 12500.0 12 273.135 341666.7 329 273.440 12500.0 12 299.200 33333.3 32 316.960 20833.3 20 317.196 137500.0 132 //