ACCESSION: MSBNK-Chubu_Univ-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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
//