MassBank Record: UT000189



 5-OxoETE; LC-ESI-QIT; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT000189
RECORD_TITLE: 5-OxoETE; LC-ESI-QIT; MS2; CE:50 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 50 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$SPLASH: splash10-0ika-1890000000-3ca3507e7352ecaba473 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 95.040 6250.0 333 109.040 6250.0 333 110.960 6250.0 333 161.120 18750.0 999 161.280 6250.0 333 202.880 6250.0 333 203.120 9375.0 500 243.200 6250.0 333 245.120 18750.0 999 //