ACCESSION: MSBNK-Chubu_Univ-UT000276
RECORD_TITLE: 9-KODE; LC-ESI-QIT; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-006x-0390000000-f78f6575b83141040615
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  96.720 12500.0 3
  97.032 60000.0 15
  121.120 5000.0 1
  122.960 12500.0 3
  123.147 22500.0 6
  124.640 27500.0 7
  125.094 167500.0 41
  141.132 30000.0 7
  141.360 7500.0 2
  149.097 122500.0 30
  149.480 5000.0 1
  151.070 27500.0 7
  165.120 12500.0 3
  167.140 55000.0 14
  170.960 5000.0 1
  177.120 35000.0 9
  177.280 7500.0 2
  185.092 1445000.0 358
  185.760 10000.0 2
  192.069 120000.0 30
  192.400 5000.0 1
  193.120 90000.0 22
  195.200 17500.0 4
  197.103 432500.0 107
  205.120 20000.0 5
  209.120 20000.0 5
  217.120 5000.0 1
  218.000 12500.0 3
  218.160 20000.0 5
  219.040 12500.0 3
  220.129 837500.0 207
  220.640 7500.0 2
  221.128 1280000.0 317
  221.570 12500.0 3
  221.920 17500.0 4
  222.263 7500.0 2
  223.216 17500.0 4
  231.120 32500.0 8
  236.045 330000.0 82
  249.193 187500.0 46
  251.040 5000.0 1
  257.250 22500.0 6
  275.166 110000.0 27
  275.440 20000.0 5
  293.140 4037500.0 999
  293.707 10000.0 2
//