ACCESSION: MSBNK-Chubu_Univ-UT000185
RECORD_TITLE: 5-OxoETE; LC-ESI-QIT; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0v4j-0193000000-5251b2d0521f18bf6cdc
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  109.098 96875.0 75
  111.040 21875.0 17
  111.280 12500.0 10
  122.880 9375.0 7
  129.056 37500.0 29
  135.200 9375.0 7
  147.120 9375.0 7
  149.120 21875.0 17
  154.960 25000.0 19
  155.120 21875.0 17
  161.120 21875.0 17
  163.120 78125.0 61
  166.800 6250.0 5
  167.040 18750.0 15
  167.200 6250.0 5
  175.146 150000.0 116
  177.200 9375.0 7
  178.960 12500.0 10
  179.120 15625.0 12
  187.107 43750.0 34
  191.120 9375.0 7
  203.155 1287500.0 999
  205.040 15625.0 12
  205.200 15625.0 12
  227.040 15625.0 12
  227.200 6250.0 5
  229.160 34375.0 27
  229.360 12500.0 10
  230.960 15625.0 12
  231.280 9375.0 7
  239.040 9375.0 7
  245.151 409375.0 318
  245.520 9375.0 7
  247.120 6250.0 5
  255.160 159375.0 124
  257.107 212500.0 165
  271.120 15625.0 12
  273.188 834375.0 647
  273.600 9375.0 7
  299.175 290625.0 226
  317.130 1275000.0 989
//