MassBank Record: UT000097



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

ACCESSION: UT000097
RECORD_TITLE: 13-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$NAME: 13-KODE CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V AC$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-0390000000-26cca20bb1e46efa02be PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 95.200 5000.0 4 96.989 50000.0 37 112.720 7500.0 6 113.088 230000.0 169 113.440 15000.0 11 138.720 7500.0 6 139.115 90000.0 66 148.000 7500.0 6 149.095 45000.0 33 159.120 5000.0 4 161.060 7500.0 6 163.120 27500.0 20 164.080 20000.0 15 164.560 5000.0 4 165.180 30000.0 22 167.040 10000.0 7 177.097 187500.0 138 178.960 10000.0 7 179.140 7500.0 6 189.920 5000.0 4 192.050 115000.0 84 193.120 42500.0 31 193.280 12500.0 9 195.091 305000.0 224 205.171 95000.0 70 218.080 7500.0 6 220.124 935000.0 687 221.097 1360000.0 999 222.000 7500.0 6 236.043 110000.0 81 247.120 5000.0 4 249.080 47500.0 35 293.110 300000.0 220 //