MassBank Record: UT000277



 9-KODE; LC-ESI-QIT; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000277
RECORD_TITLE: 9-KODE; LC-ESI-QIT; MS2; CE:40 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 40 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$SPLASH: splash10-00di-0390000000-e4a792f81a5070c8f88a PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 95.040 5000.0 4 96.968 42500.0 37 121.120 10000.0 9 122.992 25000.0 22 123.200 15000.0 13 125.040 37500.0 32 125.200 12500.0 11 149.120 30000.0 26 151.040 15000.0 13 167.120 17500.0 15 177.098 72500.0 63 178.000 5000.0 4 185.095 407500.0 352 185.520 10000.0 9 192.088 177500.0 154 193.167 37500.0 32 197.138 130000.0 112 205.109 67500.0 58 205.280 7500.0 6 216.960 7500.0 6 217.920 27500.0 24 220.109 817500.0 707 220.460 15000.0 13 221.105 1155000.0 999 221.600 12500.0 11 221.920 7500.0 6 236.044 67500.0 58 249.187 20000.0 17 249.360 25000.0 22 275.280 5000.0 4 293.130 497500.0 430 //