ACCESSION: MSBNK-Chubu_Univ-UT000099
RECORD_TITLE: 13-KODE; LC-ESI-QIT; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-00di-0290000000-5188d016799b1fe9bad3
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  97.040 15000.0 26
  113.040 32500.0 56
  113.280 12500.0 22
  139.120 12500.0 22
  148.076 120000.0 208
  149.040 5000.0 9
  164.160 20000.0 35
  165.040 7500.0 13
  177.078 157500.0 272
  190.160 17500.0 30
  192.109 100000.0 173
  193.040 7500.0 13
  205.076 435000.0 752
  205.680 5000.0 9
  216.960 5000.0 9
  220.111 552500.0 956
  221.092 577500.0 999
//