ACCESSION: MSBNK-Chubu_Univ-UT000277
RECORD_TITLE: 9-KODE; LC-ESI-QIT; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-00di-0390000000-e4a792f81a5070c8f88a
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  95.040 5000.0 4
  96.968 42500.0 37
  121.120 10000.0 9
  122.992 25000.0 22
  123.200 15000.0 13
  125.040 37500.0 32
  125.200 12500.0 11
  149.120 30000.0 26
  151.040 15000.0 13
  167.120 17500.0 15
  177.098 72500.0 63
  178.000 5000.0 4
  185.095 407500.0 352
  185.520 10000.0 9
  192.088 177500.0 154
  193.167 37500.0 32
  197.138 130000.0 112
  205.109 67500.0 58
  205.280 7500.0 6
  216.960 7500.0 6
  217.920 27500.0 24
  220.109 817500.0 707
  220.460 15000.0 13
  221.105 1155000.0 999
  221.600 12500.0 11
  221.920 7500.0 6
  236.044 67500.0 58
  249.187 20000.0 17
  249.360 25000.0 22
  275.280 5000.0 4
  293.130 497500.0 430
//