MassBank Record: UT000275



 9-KODE; LC-ESI-QIT; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000275
RECORD_TITLE: 9-KODE; LC-ESI-QIT; MS2; CE:30 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 30 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$SPLASH: splash10-0006-0290000000-70122f1c2633ab003d0b PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 96.880 17500.0 1 97.060 22500.0 1 113.040 10000.0 1 123.120 17500.0 1 125.104 157500.0 10 141.210 67500.0 4 149.143 142500.0 9 151.120 17500.0 1 163.040 12500.0 1 164.240 10000.0 1 165.040 10000.0 1 167.120 82500.0 5 167.280 20000.0 1 177.080 25000.0 2 185.130 3027500.0 185 185.740 30000.0 2 186.103 160000.0 10 186.400 132500.0 8 186.543 132500.0 8 186.947 17500.0 1 187.560 10000.0 1 187.840 15000.0 1 192.088 65000.0 4 192.400 10000.0 1 193.169 140000.0 9 195.187 32500.0 2 197.126 682500.0 42 198.400 17500.0 1 198.560 25000.0 2 209.187 60000.0 4 211.120 30000.0 2 213.280 10000.0 1 220.142 622500.0 38 220.560 15000.0 1 221.177 1352500.0 83 221.840 27500.0 2 222.500 20000.0 1 222.823 15000.0 1 223.040 10000.0 1 223.947 17500.0 1 231.232 27500.0 2 236.112 700000.0 43 237.120 12500.0 1 237.427 12500.0 1 247.280 12500.0 1 249.209 575000.0 35 249.600 20000.0 1 250.000 50000.0 3 250.320 10000.0 1 275.231 197500.0 12 275.760 10000.0 1 293.144 16332500.0 999 293.840 47500.0 3 294.000 20000.0 1 294.400 12500.0 1 //