MassBank Record: UT000091



 13-KODE; LC-ESI-QIT; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT000091
RECORD_TITLE: 13-KODE; LC-ESI-QIT; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (2007.10.19, 2011.08.03)
AUTHORS: Nakanishi HGraduate School of Medicine, The University of Tokyo., Taguchi RGraduate School of Medicine, The University of Tokyo., 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 CH$LINK: INCHIKEY JHXAZBBVQSRKJR-WWYDAZRDSA-N
AC$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 10 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$SPLASH: splash10-0006-0090000000-f94ab22a5eae9ca94232 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 193.280 22500.0 1 221.205 365000.0 10 236.165 975000.0 26 236.754 22500.0 1 237.233 32500.0 1 249.080 20000.0 1 249.406 60000.0 2 293.150 37565000.0 999 293.967 172500.0 5 294.222 192500.0 5 294.572 92500.0 2 //