ACCESSION: MSBNK-Chubu_Univ-UT000278
RECORD_TITLE: 9-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$NAME: 9-KODE
CH$NAME: 9-keto-octadeca-10E,12Z-dienoic acid/9-oxo-10E,12Z-octadecadienoic acid
CH$NAME: 9-OxoODE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₁₈H₃₀O₃
CH$EXACT_MASS: 294.21949
CH$SMILES: CCCCCC=CC=CC(=O)CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+
CH$LINK: CAS 54232-59-6
CH$LINK: CAYMAN 38420
CH$LINK: LIPIDBANK DFA8046
CH$LINK: INCHIKEY LUZSWWYKKLTDHU-SIGMCMEVSA-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$SPLASH: splash10-00di-0190000000-bc39b86130f83b7da9ad
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  96.980 37500.0 39
  123.120 10000.0 10
  125.040 15000.0 15
  125.200 10000.0 10
  148.000 32500.0 33
  148.160 10000.0 10
  149.080 20000.0 21
  163.120 5000.0 5
  164.020 7500.0 8
  167.200 5000.0 5
  177.077 107500.0 111
  185.120 72500.0 75
  190.000 10000.0 10
  192.074 95000.0 98
  193.120 25000.0 26
  197.051 27500.0 28
  205.116 245000.0 252
  205.440 12500.0 13
  218.096 10000.0 10
  220.113 817500.0 842
  221.111 970000.0 999
  236.160 7500.0 8
  293.040 10000.0 10
//