ACCESSION: MSBNK-Chubu_Univ-UT000095
RECORD_TITLE: 13-KODE; LC-ESI-QIT; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0006-0190000000-00f916a58699f041915f
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  96.960 20000.0 1
  109.040 17500.0 1
  111.520 15000.0 1
  112.320 10000.0 1
  113.096 522500.0 39
  135.120 12500.0 1
  139.120 32500.0 2
  139.270 17500.0 1
  141.120 30000.0 2
  149.131 82500.0 6
  149.440 10000.0 1
  153.120 17500.0 1
  155.120 25000.0 2
  155.360 7500.0 1
  163.184 40000.0 3
  163.440 10000.0 1
  164.960 7500.0 1
  167.106 297500.0 22
  175.280 7500.0 1
  177.162 277500.0 21
  179.092 155000.0 12
  181.280 10000.0 1
  192.063 35000.0 3
  192.880 27500.0 2
  193.139 197500.0 15
  194.480 7500.0 1
  195.180 1132500.0 85
  195.920 22500.0 2
  196.180 52500.0 4
  196.560 7500.0 1
  205.120 12500.0 1
  220.159 647500.0 48
  221.145 1680000.0 125
  222.160 22500.0 2
  222.640 22500.0 2
  223.520 12500.0 1
  231.200 22500.0 2
  236.137 685000.0 51
  236.560 7500.0 1
  236.960 15000.0 1
  237.120 10000.0 1
  237.360 7500.0 1
  237.920 10000.0 1
  247.280 10000.0 1
  247.520 7500.0 1
  248.800 10000.0 1
  249.217 1127500.0 84
  249.760 15000.0 1
  250.013 15000.0 1
  250.800 7500.0 1
  251.230 12500.0 1
  257.120 12500.0 1
  275.157 202500.0 15
  293.142 13385000.0 999
  293.920 10000.0 1
  294.320 27500.0 2
//