ACCESSION: MSBNK-Chubu_Univ-UT000183
RECORD_TITLE: 5-OxoETE; LC-ESI-QIT; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-014i-0039000000-0e2010fcd9ac17c6d0ee
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  109.033 112500.0 7
  111.120 18750.0 1
  123.120 46875.0 3
  128.960 56250.0 3
  129.096 56250.0 3
  149.200 12500.0 1
  149.440 9375.0 1
  153.040 9375.0 1
  155.120 40625.0 2
  155.360 12500.0 1
  163.175 93750.0 5
  164.960 12500.0 1
  167.120 103125.0 6
  175.255 75000.0 4
  179.200 28125.0 2
  181.200 25000.0 1
  191.120 9375.0 1
  195.200 12500.0 1
  203.218 1087500.0 63
  203.840 62500.0 4
  204.128 34375.0 2
  204.480 15625.0 1
  205.184 15625.0 1
  207.200 15625.0 1
  231.220 9375.0 1
  239.212 259375.0 15
  245.236 350000.0 20
  247.280 12500.0 1
  255.221 706250.0 41
  256.400 9375.0 1
  257.208 112500.0 7
  273.258 2287500.0 133
  273.920 15625.0 1
  274.170 21875.0 1
  274.320 34375.0 2
  274.640 9375.0 1
  275.280 21875.0 1
  299.242 1059375.0 61
  300.080 9375.0 1
  300.560 28125.0 2
  317.135 17212500.0 999
  317.984 34375.0 2
//