MassBank Record: UT000098



 13-KODE; LC-ESI-QIT; MS2; CE:45 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000098
RECORD_TITLE: 13-KODE; LC-ESI-QIT; MS2; CE:45 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 V AC$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-0290000000-2e1d6771f81f3979a9a3 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 96.880 22500.0 27 97.200 5000.0 6 113.067 95000.0 113 138.880 7500.0 9 139.040 5000.0 6 149.120 12500.0 15 162.960 7500.0 9 163.840 5000.0 6 164.080 27500.0 33 164.240 10000.0 12 165.040 20000.0 24 176.000 5000.0 6 177.089 140000.0 167 179.040 7500.0 9 192.050 157500.0 188 193.040 5000.0 6 193.200 15000.0 18 195.120 17500.0 21 205.049 245000.0 292 217.920 7500.0 9 220.072 625000.0 746 221.120 837500.0 999 221.520 12500.0 15 236.080 10000.0 12 249.200 10000.0 12 293.040 7500.0 9 //