ACCESSION: MSBNK-Chubu_Univ-UT000275
RECORD_TITLE: 9-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$NAME: 9-KODE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0006-0290000000-70122f1c2633ab003d0b
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  96.880 17500.0 1
  97.060 22500.0 1
  113.040 10000.0 1
  123.120 17500.0 1
  125.104 157500.0 10
  141.210 67500.0 4
  149.143 142500.0 9
  151.120 17500.0 1
  163.040 12500.0 1
  164.240 10000.0 1
  165.040 10000.0 1
  167.120 82500.0 5
  167.280 20000.0 1
  177.080 25000.0 2
  185.130 3027500.0 185
  185.740 30000.0 2
  186.103 160000.0 10
  186.400 132500.0 8
  186.543 132500.0 8
  186.947 17500.0 1
  187.560 10000.0 1
  187.840 15000.0 1
  192.088 65000.0 4
  192.400 10000.0 1
  193.169 140000.0 9
  195.187 32500.0 2
  197.126 682500.0 42
  198.400 17500.0 1
  198.560 25000.0 2
  209.187 60000.0 4
  211.120 30000.0 2
  213.280 10000.0 1
  220.142 622500.0 38
  220.560 15000.0 1
  221.177 1352500.0 83
  221.840 27500.0 2
  222.500 20000.0 1
  222.823 15000.0 1
  223.040 10000.0 1
  223.947 17500.0 1
  231.232 27500.0 2
  236.112 700000.0 43
  237.120 12500.0 1
  237.427 12500.0 1
  247.280 12500.0 1
  249.209 575000.0 35
  249.600 20000.0 1
  250.000 50000.0 3
  250.320 10000.0 1
  275.231 197500.0 12
  275.760 10000.0 1
  293.144 16332500.0 999
  293.840 47500.0 3
  294.000 20000.0 1
  294.400 12500.0 1
//