MassBank Record: UT000273



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

ACCESSION: UT000273
RECORD_TITLE: 9-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$NAME: 9-KODE CH$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 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$SPLASH: splash10-0006-0090000000-109ce3ec8ecbccf4df57 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 185.159 345000.0 11 185.520 40000.0 1 186.456 30000.0 1 186.800 17500.0 1 193.251 62500.0 2 197.128 35000.0 1 197.360 20000.0 1 220.212 165000.0 5 221.211 1185000.0 38 221.960 47500.0 2 222.247 60000.0 2 222.800 40000.0 1 224.016 20000.0 1 236.186 1502500.0 48 236.940 20000.0 1 237.402 52500.0 2 237.680 72500.0 2 249.261 122500.0 4 275.200 67500.0 2 292.665 55000.0 2 293.154 31472500.0 999 293.920 127500.0 4 294.240 55000.0 2 294.480 112500.0 4 294.623 112500.0 4 //