ACCESSION: MSBNK-Chubu_Univ-UT000274
RECORD_TITLE: 9-KODE; LC-ESI-QIT; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-0006-0090000000-c8fbdcbe547af8e024ef
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  125.060 72500.0 3
  149.120 57500.0 2
  167.143 17500.0 1
  177.360 15000.0 1
  185.184 2022500.0 73
  185.846 32500.0 1
  186.080 32500.0 1
  186.389 37500.0 1
  186.720 32500.0 1
  187.053 50000.0 2
  187.200 32500.0 1
  192.080 15000.0 1
  193.090 47500.0 2
  193.280 40000.0 1
  197.181 420000.0 15
  211.120 37500.0 1
  220.203 460000.0 17
  220.640 15000.0 1
  221.196 1267500.0 46
  221.920 15000.0 1
  222.274 90000.0 3
  222.880 20000.0 1
  223.200 17500.0 1
  233.060 17500.0 1
  236.131 1010000.0 37
  236.560 52500.0 2
  237.280 17500.0 1
  249.216 360000.0 13
  250.120 15000.0 1
  275.266 215000.0 8
  293.153 27522500.0 999
  293.895 70000.0 3
  294.287 60000.0 2
  294.580 25000.0 1
//