ACCESSION: MSBNK-Chubu_Univ-UT000184
RECORD_TITLE: 5-OxoETE; LC-ESI-QIT; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-014i-0189000000-5eba1c071b73ab160906
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  95.040 6250.0 1
  109.091 131250.0 20
  110.720 6250.0 1
  110.960 25000.0 4
  111.200 18750.0 3
  121.143 21875.0 3
  123.091 56250.0 9
  129.033 128125.0 20
  141.040 9375.0 1
  149.167 34375.0 5
  151.200 9375.0 1
  153.040 9375.0 1
  155.084 96875.0 15
  159.040 6250.0 1
  161.200 18750.0 3
  163.163 87500.0 14
  163.360 6250.0 1
  164.960 12500.0 2
  167.086 37500.0 6
  175.110 168750.0 26
  177.120 12500.0 2
  179.040 37500.0 6
  179.280 9375.0 1
  180.947 18750.0 3
  181.152 31250.0 5
  187.040 9375.0 1
  187.200 21875.0 3
  195.120 9375.0 1
  200.880 9375.0 1
  201.040 6250.0 1
  203.184 1543750.0 239
  203.600 21875.0 3
  204.160 6250.0 1
  205.200 56250.0 9
  207.120 6250.0 1
  217.200 6250.0 1
  219.280 6250.0 1
  220.080 25000.0 4
  227.160 62500.0 10
  229.120 25000.0 4
  231.040 18750.0 3
  239.200 31250.0 5
  243.120 12500.0 2
  244.907 15625.0 2
  245.174 590625.0 91
  245.520 12500.0 2
  255.242 453125.0 70
  257.162 181250.0 28
  257.440 12500.0 2
  271.200 9375.0 1
  273.190 1921875.0 297
  273.920 12500.0 2
  281.200 9375.0 1
  299.184 865625.0 134
  300.080 9375.0 1
  317.133 6462500.0 999
//