ACCESSION: MSBNK-Chubu_Univ-UT000094
RECORD_TITLE: 13-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$NAME: 13-KODE
CH$NAME: 13-keto-9Z,11E-octadecadienoic acid/13-oxo-9Z,11E-octadecadienoic acid
CH$NAME: 13-OxoODE
CH$NAME: 13-DODE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₁₈H₃₀O₃
CH$EXACT_MASS: 294.21949
CH$SMILES: CCCCCC(=O)C=CC=CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7?,15-12+
CH$LINK: CAS 54739-30-9
CH$LINK: CAYMAN 38620
CH$LINK: LIPIDBANK DFA8047
CH$LINK: INCHIKEY JHXAZBBVQSRKJR-WWYDAZRDSA-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$SPLASH: splash10-0006-0090000000-52de01b58345cbd0754f
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  109.040 20000.0 1
  112.880 47500.0 2
  113.113 250000.0 9
  123.160 15000.0 1
  139.040 20000.0 1
  139.200 15000.0 1
  141.160 50000.0 2
  149.040 60000.0 2
  149.312 27500.0 1
  155.227 65000.0 2
  159.080 15000.0 1
  167.154 140000.0 5
  167.360 17500.0 1
  177.236 150000.0 5
  177.440 22500.0 1
  179.134 87500.0 3
  192.080 27500.0 1
  193.206 280000.0 10
  195.210 620000.0 23
  220.198 545000.0 20
  221.208 1557500.0 57
  222.100 70000.0 3
  222.400 17500.0 1
  222.640 25000.0 1
  222.880 32500.0 1
  231.410 20000.0 1
  236.159 1417500.0 52
  236.903 70000.0 3
  237.430 20000.0 1
  249.262 1222500.0 45
  249.920 32500.0 1
  257.240 22500.0 1
  275.237 297500.0 11
  293.151 27297500.0 999
  293.970 92500.0 3
  294.290 30000.0 1
  294.560 17500.0 1
  294.880 15000.0 1
//