ACCESSION: MSBNK-Chubu_Univ-UT000182
RECORD_TITLE: 5-OxoETE; LC-ESI-QIT; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$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$SPLASH: splash10-014i-0019000000-73c8527e54e3481ad1a3
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  109.073 34375.0 1
  123.040 15625.0 1
  129.050 37500.0 2
  153.040 18750.0 1
  155.120 28125.0 1
  163.253 53125.0 2
  167.147 162500.0 7
  179.360 15625.0 1
  181.173 18750.0 1
  203.214 659375.0 28
  203.760 12500.0 1
  207.040 18750.0 1
  239.181 231250.0 10
  245.217 181250.0 8
  246.400 15625.0 1
  255.272 534375.0 23
  257.120 37500.0 2
  257.373 15625.0 1
  273.276 1268750.0 54
  274.013 18750.0 1
  274.320 15625.0 1
  274.976 31250.0 1
  299.238 1087500.0 46
  299.867 15625.0 1
  300.560 12500.0 1
  300.800 12500.0 1
  317.140 23437500.0 999
  318.030 40625.0 2
  318.560 12500.0 1
//