ACCESSION: MSBNK-Chubu_Univ-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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
//