MassBank Record: UT000276



 9-KODE; LC-ESI-QIT; MS2; CE:35 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000276
RECORD_TITLE: 9-KODE; LC-ESI-QIT; MS2; CE:35 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 35 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$SPLASH: splash10-006x-0390000000-f78f6575b83141040615 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 96.720 12500.0 3 97.032 60000.0 15 121.120 5000.0 1 122.960 12500.0 3 123.147 22500.0 6 124.640 27500.0 7 125.094 167500.0 41 141.132 30000.0 7 141.360 7500.0 2 149.097 122500.0 30 149.480 5000.0 1 151.070 27500.0 7 165.120 12500.0 3 167.140 55000.0 14 170.960 5000.0 1 177.120 35000.0 9 177.280 7500.0 2 185.092 1445000.0 358 185.760 10000.0 2 192.069 120000.0 30 192.400 5000.0 1 193.120 90000.0 22 195.200 17500.0 4 197.103 432500.0 107 205.120 20000.0 5 209.120 20000.0 5 217.120 5000.0 1 218.000 12500.0 3 218.160 20000.0 5 219.040 12500.0 3 220.129 837500.0 207 220.640 7500.0 2 221.128 1280000.0 317 221.570 12500.0 3 221.920 17500.0 4 222.263 7500.0 2 223.216 17500.0 4 231.120 32500.0 8 236.045 330000.0 82 249.193 187500.0 46 251.040 5000.0 1 257.250 22500.0 6 275.166 110000.0 27 275.440 20000.0 5 293.140 4037500.0 999 293.707 10000.0 2 //