ACCESSION: MSBNK-Chubu_Univ-UT000093
RECORD_TITLE: 13-KODE; LC-ESI-QIT; MS2; CE:20 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
CH$LINK: INCHIKEY JHXAZBBVQSRKJR-WWYDAZRDSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-0006-0090000000-1e8518c6f9eebc6c6fb0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  113.074 85000.0 3
  141.219 45000.0 1
  149.200 17500.0 1
  155.280 17500.0 1
  167.290 17500.0 1
  179.200 27500.0 1
  193.220 225000.0 7
  195.258 152500.0 5
  220.224 207500.0 6
  221.212 1095000.0 33
  222.000 22500.0 1
  222.230 17500.0 1
  222.607 27500.0 1
  223.933 20000.0 1
  226.080 17500.0 1
  236.200 1435000.0 44
  236.888 30000.0 1
  237.504 42500.0 1
  237.760 17500.0 1
  249.336 385000.0 12
  275.329 150000.0 5
  293.157 32870000.0 999
  293.991 120000.0 4
  294.209 80000.0 2
  294.540 20000.0 1
  294.800 27500.0 1
//