ACCESSION: MSBNK-Chubu_Univ-UT000189
RECORD_TITLE: 5-OxoETE; LC-ESI-QIT; MS2; CE:50 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$NAME: 5-OxoETE
CH$NAME: 5-oxo-6E,8Z,11Z,14Z-eicosatetraenoic acid
CH$NAME: 5-KETE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.21949
CH$SMILES: CCCCCC=CCC=CCC=CC=CC(=O)CCCC(O)=O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+
CH$LINK: CAS 106154-18-1
CH$LINK: CAYMAN 34250
CH$LINK: LIPIDBANK DFA8156
CH$LINK: INCHIKEY MEASLHGILYBXFO-XTDASVJISA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0ika-1890000000-3ca3507e7352ecaba473
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  95.040 6250.0 333
  109.040 6250.0 333
  110.960 6250.0 333
  161.120 18750.0 999
  161.280 6250.0 333
  202.880 6250.0 333
  203.120 9375.0 500
  243.200 6250.0 333
  245.120 18750.0 999
//