ACCESSION: MSBNK-Chubu_Univ-UT000181
RECORD_TITLE: 5-OxoETE; LC-ESI-QIT; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$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$SPLASH: splash10-014i-0019000000-cc3fc8fe0ef27f29f3fb
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  129.040 18750.0 1
  149.200 21875.0 1
  153.076 65625.0 3
  163.040 15625.0 1
  167.103 231250.0 9
  181.160 28125.0 1
  203.220 500000.0 20
  204.800 15625.0 1
  239.192 256250.0 10
  245.251 146875.0 6
  255.271 412500.0 16
  273.256 1203125.0 48
  273.920 28125.0 1
  274.096 25000.0 1
  275.280 25000.0 1
  275.680 15625.0 1
  299.277 865625.0 35
  300.240 62500.0 2
  317.141 25006250.0 999
  317.840 18750.0 1
  318.000 56250.0 2
//