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MassBank Record: UT000140

18-HEPE; LC-ESI-QIT; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UT000140
RECORD_TITLE: 18-HEPE; LC-ESI-QIT; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-014i-0196000000-e4e08b16643c5f8c0f6f
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  147.280 6250.0 9
  157.120 6250.0 9
  160.960 12500.0 18
  163.040 9375.0 13
  173.280 12500.0 18
  175.060 9375.0 13
  181.147 12500.0 18
  187.220 9375.0 13
  189.040 9375.0 13
  191.120 28125.0 40
  201.120 43750.0 63
  201.360 12500.0 18
  203.040 6250.0 9
  207.120 21875.0 31
  215.127 206250.0 296
  217.120 9375.0 13
  219.200 9375.0 13
  243.200 6250.0 9
  255.150 325000.0 466
  259.143 103125.0 148
  261.040 15625.0 22
  271.040 6250.0 9
  273.149 75000.0 108
  273.360 21875.0 31
  299.120 100000.0 143
  317.173 696875.0 999
//

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