ACCESSION: MSBNK-Chubu_Univ-UT000138
RECORD_TITLE: 18-HEPE; 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$NAME: 18-HEPE
CH$NAME: 18-hydroxy-5Z,8Z,11Z,14Z,16E-eicosapentaenoic acid
CH$NAME: (+-)18-HEPE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.21949
CH$SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCCCC(O)=O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+
CH$LINK: CAS 141110-17-0
CH$LINK: CAYMAN 32840
CH$LINK: INCHIKEY LRWYBGFSVUBWMO-UXNZXXPISA-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$SPLASH: splash10-014i-0097000000-7b181cdd988f2f389df1
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  149.200 12500.0 2
  161.164 59375.0 10
  163.120 62500.0 11
  163.360 21875.0 4
  177.200 9375.0 2
  187.200 9375.0 2
  189.280 12500.0 2
  201.166 121875.0 20
  215.188 1621875.0 273
  216.640 6250.0 1
  217.120 12500.0 2
  221.200 12500.0 2
  229.120 15625.0 3
  231.120 9375.0 2
  239.200 59375.0 10
  245.170 81250.0 14
  247.280 6250.0 1
  255.176 2209375.0 371
  259.152 762500.0 128
  260.240 6250.0 1
  261.120 9375.0 2
  261.360 6250.0 1
  271.127 62500.0 11
  273.184 528125.0 89
  273.760 12500.0 2
  281.200 6250.0 1
  289.360 9375.0 2
  299.157 1175000.0 197
  317.127 5943750.0 999
  318.080 6250.0 1
//