MassBank Record: UT000095



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

ACCESSION: UT000095
RECORD_TITLE: 13-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$NAME: 13-KODE CH$NAME: 13-keto-9Z,11E-octadecadienoic acid/13-oxo-9Z,11E-octadecadienoic acid CH$NAME: 13-OxoODE CH$NAME: 13-DODE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C18H30O3 CH$EXACT_MASS: 294.21949 CH$SMILES: CCCCCC(=O)C=CC=CCCCCCCCC(O)=O CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7?,15-12+ CH$LINK: CAS 54739-30-9 CH$LINK: CAYMAN 38620 CH$LINK: LIPIDBANK DFA8047
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: splash10-0006-0190000000-00f916a58699f041915f PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 96.960 20000.0 1 109.040 17500.0 1 111.520 15000.0 1 112.320 10000.0 1 113.096 522500.0 39 135.120 12500.0 1 139.120 32500.0 2 139.270 17500.0 1 141.120 30000.0 2 149.131 82500.0 6 149.440 10000.0 1 153.120 17500.0 1 155.120 25000.0 2 155.360 7500.0 1 163.184 40000.0 3 163.440 10000.0 1 164.960 7500.0 1 167.106 297500.0 22 175.280 7500.0 1 177.162 277500.0 21 179.092 155000.0 12 181.280 10000.0 1 192.063 35000.0 3 192.880 27500.0 2 193.139 197500.0 15 194.480 7500.0 1 195.180 1132500.0 85 195.920 22500.0 2 196.180 52500.0 4 196.560 7500.0 1 205.120 12500.0 1 220.159 647500.0 48 221.145 1680000.0 125 222.160 22500.0 2 222.640 22500.0 2 223.520 12500.0 1 231.200 22500.0 2 236.137 685000.0 51 236.560 7500.0 1 236.960 15000.0 1 237.120 10000.0 1 237.360 7500.0 1 237.920 10000.0 1 247.280 10000.0 1 247.520 7500.0 1 248.800 10000.0 1 249.217 1127500.0 84 249.760 15000.0 1 250.013 15000.0 1 250.800 7500.0 1 251.230 12500.0 1 257.120 12500.0 1 275.157 202500.0 15 293.142 13385000.0 999 293.920 10000.0 1 294.320 27500.0 2 //