ACCESSION: MSBNK-Chubu_Univ-UT000125
RECORD_TITLE: 15-OxoETE; LC-ESI-QIT; MS2; CE:55 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 V
AC$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$SPLASH: splash10-000i-2900000000-fa594a5bbf49bdbbca13
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  56.240 12500.0 158
  94.880 12500.0 158
  96.960 16666.7 210
  119.200 8333.3 105
  139.109 79166.7 999
  149.120 12500.0 158
  162.960 12500.0 158
  189.040 20833.3 263
  215.040 12500.0 158
//