MassBank Record: UT000274



 9-KODE; LC-ESI-QIT; MS2; CE:25 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000274
RECORD_TITLE: 9-KODE; LC-ESI-QIT; MS2; CE:25 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$NAME: 9-KODE CH$NAME: 9-keto-octadeca-10E,12Z-dienoic acid/9-oxo-10E,12Z-octadecadienoic acid CH$NAME: 9-OxoODE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H30O3 CH$EXACT_MASS: 294.21949 CH$SMILES: CCCCCC=CC=CC(=O)CCCCCCCC(O)=O CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+ CH$LINK: CAS 54232-59-6 CH$LINK: CAYMAN 38420 CH$LINK: LIPIDBANK DFA8046
AC$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 25 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$SPLASH: splash10-0006-0090000000-c8fbdcbe547af8e024ef PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 125.060 72500.0 3 149.120 57500.0 2 167.143 17500.0 1 177.360 15000.0 1 185.184 2022500.0 73 185.846 32500.0 1 186.080 32500.0 1 186.389 37500.0 1 186.720 32500.0 1 187.053 50000.0 2 187.200 32500.0 1 192.080 15000.0 1 193.090 47500.0 2 193.280 40000.0 1 197.181 420000.0 15 211.120 37500.0 1 220.203 460000.0 17 220.640 15000.0 1 221.196 1267500.0 46 221.920 15000.0 1 222.274 90000.0 3 222.880 20000.0 1 223.200 17500.0 1 233.060 17500.0 1 236.131 1010000.0 37 236.560 52500.0 2 237.280 17500.0 1 249.216 360000.0 13 250.120 15000.0 1 275.266 215000.0 8 293.153 27522500.0 999 293.895 70000.0 3 294.287 60000.0 2 294.580 25000.0 1 //