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MassBank Record: UT000187

5-OxoETE; LC-ESI-QIT; MS2; CE:40 V; [M-H]-

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

ACCESSION: UT000187
RECORD_TITLE: 5-OxoETE; LC-ESI-QIT; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0udi-0293000000-1ebf2792695803c02d99
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  70.880 18750.0 41
  94.800 6250.0 14
  94.960 9375.0 21
  106.880 9375.0 21
  108.960 37500.0 83
  111.120 12500.0 28
  129.160 9375.0 21
  175.120 46875.0 103
  187.040 28125.0 62
  203.145 453125.0 999
  203.500 9375.0 21
  243.120 12500.0 28
  245.090 59375.0 131
  245.360 12500.0 28
  255.040 6250.0 14
  257.200 6250.0 14
  273.280 15625.0 34
  317.209 209375.0 462
//

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