ACCESSION: MSBNK-Chubu_Univ-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 V
AC$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
//