ACCESSION: MSBNK-Chubu_Univ-UT000141
RECORD_TITLE: 18-HEPE; LC-ESI-QIT; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-014i-0249000000-a1dbeae055967ca74b47
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  97.040 6250.0 16
  118.960 6250.0 16
  146.880 9375.0 24
  160.960 9375.0 24
  161.120 21875.0 56
  167.040 6250.0 16
  167.200 6250.0 16
  173.040 12500.0 32
  173.200 9375.0 24
  187.040 12500.0 32
  189.040 9375.0 24
  189.200 9375.0 24
  215.040 15625.0 40
  215.227 40625.0 105
  221.120 15625.0 40
  254.960 12500.0 32
  255.120 40625.0 105
  258.880 9375.0 24
  259.040 12500.0 32
  273.240 12500.0 32
  299.150 28125.0 73
  317.210 387500.0 999
  317.600 12500.0 32
//