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MassBank Record: UT000137

18-HEPE; LC-ESI-QIT; MS2; CE:15 V; [M-H]-

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

ACCESSION: UT000137
RECORD_TITLE: 18-HEPE; LC-ESI-QIT; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$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$SPLASH: splash10-014i-0059000000-8ca482dc48b81605bb00
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  107.020 12500.0 1
  161.120 15625.0 1
  163.157 106250.0 9
  163.458 15625.0 1
  179.200 9375.0 1
  191.040 15625.0 1
  201.600 6250.0 1
  203.360 9375.0 1
  215.194 1437500.0 121
  215.888 21875.0 2
  216.640 6250.0 1
  217.280 9375.0 1
  217.680 9375.0 1
  219.280 6250.0 1
  221.440 9375.0 1
  239.200 34375.0 3
  243.280 12500.0 1
  245.120 46875.0 4
  255.214 2271875.0 191
  255.920 40625.0 3
  256.373 21875.0 2
  259.164 621875.0 52
  259.414 59375.0 5
  259.840 6250.0 1
  271.200 46875.0 4
  271.440 25000.0 2
  273.194 434375.0 37
  273.920 9375.0 1
  281.160 28125.0 2
  299.213 1459375.0 123
  299.840 18750.0 2
  300.800 6250.0 1
  315.200 9375.0 1
  317.125 11878125.0 999
  317.760 12500.0 1
  317.920 15625.0 1
  318.160 12500.0 1
  318.980 15625.0 1
//

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