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MassBank Record: UT000122

15-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: UT000122
RECORD_TITLE: 15-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$NAME: 15-OxoETE
CH$NAME: 15-oxo-5Z,8Z,11Z,13E-eicosatetraenoic acid
CH$NAME: 15-KETE
CH$NAME: (5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoic acid
CH$NAME: 15-Oxo-5,8,11-cis-13-trans-eicosatetraenoate
CH$NAME: 15-Oxo-5,8,11-cis-13-trans-icosatetraenoate
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C20H30O3
CH$EXACT_MASS: 318.21949
CH$SMILES: CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+
CH$LINK: CAS 81416-72-0
CH$LINK: CAYMAN 34730
CH$LINK: CHEBI 15559
CH$LINK: KEGG C04577
CH$LINK: LIPIDBANK DFA8158
CH$LINK: PUBCHEM CID:5280701
CH$LINK: INCHIKEY YGJTUEISKATQSM-USWFWKISSA-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$SPLASH: splash10-02ti-0900000000-13e1f7d679e949631c34
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  96.980 50000.0 146
  113.138 233333.3 682
  139.145 237500.0 694
  147.080 25000.0 73
  148.960 12500.0 37
  151.040 29166.7 85
  158.880 12500.0 37
  165.108 341666.7 999
  189.120 70833.3 207
  191.120 104166.7 305
  201.260 12500.0 37
  217.040 12500.0 37
  219.040 8333.3 24
  219.280 12500.0 37
  273.120 25000.0 73
  317.136 37500.0 110
//

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