MassBank Record: UT000096



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

ACCESSION: UT000096
RECORD_TITLE: 13-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$NAME: 13-KODE CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V AC$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-0390000000-0e18b872be594d18178d PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 85.040 7500.0 3 95.360 5000.0 2 97.040 15000.0 6 108.960 12500.0 5 111.120 7500.0 3 112.720 12500.0 5 113.089 332500.0 129 113.360 15000.0 6 139.040 57500.0 22 139.182 92500.0 36 146.960 10000.0 4 149.067 77500.0 30 155.040 10000.0 4 159.200 5000.0 2 161.120 7500.0 3 163.120 15000.0 6 164.080 7500.0 3 165.040 17500.0 7 167.086 107500.0 42 175.200 7500.0 3 177.067 185000.0 72 179.120 50000.0 19 191.120 7500.0 3 192.140 137500.0 53 192.720 5000.0 2 193.112 157500.0 61 195.118 777500.0 301 205.040 17500.0 7 205.200 12500.0 5 205.440 5000.0 2 207.120 7500.0 3 217.920 7500.0 3 218.160 5000.0 2 220.117 982500.0 381 221.103 1285000.0 498 221.600 12500.0 5 222.000 12500.0 5 222.720 5000.0 2 231.040 17500.0 7 236.080 415000.0 161 236.560 5000.0 2 237.040 5000.0 2 249.190 415000.0 161 251.120 5000.0 2 261.040 5000.0 2 275.120 45000.0 17 293.138 2577500.0 999 //