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MassBank Record: UT000188

5-OxoETE; LC-ESI-QIT; MS2; CE:45 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UT000188
RECORD_TITLE: 5-OxoETE; LC-ESI-QIT; MS2; CE:45 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 V
AC$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$SPLASH: splash10-0udi-0493000000-6710e8cf7a82b74bf8e9
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  69.440 6250.0 43
  109.027 31250.0 217
  133.040 15625.0 109
  141.200 6250.0 43
  160.960 12500.0 87
  174.960 12500.0 87
  175.200 6250.0 43
  203.139 143750.0 999
  245.120 15625.0 109
  284.800 12500.0 87
  317.200 65625.0 456
//

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