MassBank Record: UT000093



 13-KODE; LC-ESI-QIT; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000093
RECORD_TITLE: 13-KODE; LC-ESI-QIT; MS2; CE:20 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$NAME: 13-KODE CH$NAME: 13-keto-9Z,11E-octadecadienoic acid/13-oxo-9Z,11E-octadecadienoic acid CH$NAME: 13-OxoODE CH$NAME: 13-DODE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H30O3 CH$EXACT_MASS: 294.21949 CH$SMILES: CCCCCC(=O)C=CC=CCCCCCCCC(O)=O CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7?,15-12+ CH$LINK: CAS 54739-30-9 CH$LINK: CAYMAN 38620 CH$LINK: LIPIDBANK DFA8047
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V AC$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: splash10-0006-0090000000-1e8518c6f9eebc6c6fb0 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 113.074 85000.0 3 141.219 45000.0 1 149.200 17500.0 1 155.280 17500.0 1 167.290 17500.0 1 179.200 27500.0 1 193.220 225000.0 7 195.258 152500.0 5 220.224 207500.0 6 221.212 1095000.0 33 222.000 22500.0 1 222.230 17500.0 1 222.607 27500.0 1 223.933 20000.0 1 226.080 17500.0 1 236.200 1435000.0 44 236.888 30000.0 1 237.504 42500.0 1 237.760 17500.0 1 249.336 385000.0 12 275.329 150000.0 5 293.157 32870000.0 999 293.991 120000.0 4 294.209 80000.0 2 294.540 20000.0 1 294.800 27500.0 1 //