MassBank Record: UT000185



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

ACCESSION: UT000185
RECORD_TITLE: 5-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$NAME: 5-OxoETE CH$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 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$SPLASH: splash10-0v4j-0193000000-5251b2d0521f18bf6cdc PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 109.098 96875.0 75 111.040 21875.0 17 111.280 12500.0 10 122.880 9375.0 7 129.056 37500.0 29 135.200 9375.0 7 147.120 9375.0 7 149.120 21875.0 17 154.960 25000.0 19 155.120 21875.0 17 161.120 21875.0 17 163.120 78125.0 61 166.800 6250.0 5 167.040 18750.0 15 167.200 6250.0 5 175.146 150000.0 116 177.200 9375.0 7 178.960 12500.0 10 179.120 15625.0 12 187.107 43750.0 34 191.120 9375.0 7 203.155 1287500.0 999 205.040 15625.0 12 205.200 15625.0 12 227.040 15625.0 12 227.200 6250.0 5 229.160 34375.0 27 229.360 12500.0 10 230.960 15625.0 12 231.280 9375.0 7 239.040 9375.0 7 245.151 409375.0 318 245.520 9375.0 7 247.120 6250.0 5 255.160 159375.0 124 257.107 212500.0 165 271.120 15625.0 12 273.188 834375.0 647 273.600 9375.0 7 299.175 290625.0 226 317.130 1275000.0 989 //