MassBank Record: UT000182



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

ACCESSION: UT000182
RECORD_TITLE: 5-OxoETE; LC-ESI-QIT; MS2; CE:15 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$NAME: 5-OxoETE CH$NAME: 5-oxo-6E,8Z,11Z,14Z-eicosatetraenoic acid CH$NAME: 5-KETE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C20H30O3 CH$EXACT_MASS: 318.21949 CH$SMILES: CCCCCC=CCC=CCC=CC=CC(=O)CCCC(O)=O CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ CH$LINK: CAS 106154-18-1 CH$LINK: CAYMAN 34250 CH$LINK: LIPIDBANK DFA8156
AC$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 15 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$SPLASH: splash10-014i-0019000000-73c8527e54e3481ad1a3 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 109.073 34375.0 1 123.040 15625.0 1 129.050 37500.0 2 153.040 18750.0 1 155.120 28125.0 1 163.253 53125.0 2 167.147 162500.0 7 179.360 15625.0 1 181.173 18750.0 1 203.214 659375.0 28 203.760 12500.0 1 207.040 18750.0 1 239.181 231250.0 10 245.217 181250.0 8 246.400 15625.0 1 255.272 534375.0 23 257.120 37500.0 2 257.373 15625.0 1 273.276 1268750.0 54 274.013 18750.0 1 274.320 15625.0 1 274.976 31250.0 1 299.238 1087500.0 46 299.867 15625.0 1 300.560 12500.0 1 300.800 12500.0 1 317.140 23437500.0 999 318.030 40625.0 2 318.560 12500.0 1 //