MassBank Record: UT000094



 13-KODE; LC-ESI-QIT; MS2; CE:25 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000094
RECORD_TITLE: 13-KODE; LC-ESI-QIT; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V AC$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: splash10-0006-0090000000-52de01b58345cbd0754f PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 109.040 20000.0 1 112.880 47500.0 2 113.113 250000.0 9 123.160 15000.0 1 139.040 20000.0 1 139.200 15000.0 1 141.160 50000.0 2 149.040 60000.0 2 149.312 27500.0 1 155.227 65000.0 2 159.080 15000.0 1 167.154 140000.0 5 167.360 17500.0 1 177.236 150000.0 5 177.440 22500.0 1 179.134 87500.0 3 192.080 27500.0 1 193.206 280000.0 10 195.210 620000.0 23 220.198 545000.0 20 221.208 1557500.0 57 222.100 70000.0 3 222.400 17500.0 1 222.640 25000.0 1 222.880 32500.0 1 231.410 20000.0 1 236.159 1417500.0 52 236.903 70000.0 3 237.430 20000.0 1 249.262 1222500.0 45 249.920 32500.0 1 257.240 22500.0 1 275.237 297500.0 11 293.151 27297500.0 999 293.970 92500.0 3 294.290 30000.0 1 294.560 17500.0 1 294.880 15000.0 1 //