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MassBank Record: UT000139

18-HEPE; LC-ESI-QIT; MS2; CE:25 V; [M-H]-

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

ACCESSION: UT000139
RECORD_TITLE: 18-HEPE; LC-ESI-QIT; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-066r-0095000000-a32d377d101145adf410
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  149.120 21875.0 9
  161.110 34375.0 15
  163.120 46875.0 20
  167.200 6250.0 3
  172.960 9375.0 4
  173.200 15625.0 7
  181.040 12500.0 5
  189.145 53125.0 22
  195.120 6250.0 3
  201.165 162500.0 69
  202.960 21875.0 9
  215.167 875000.0 370
  217.040 15625.0 7
  221.120 9375.0 4
  221.280 9375.0 4
  233.150 18750.0 8
  239.200 6250.0 3
  241.120 25000.0 11
  243.040 9375.0 4
  245.120 75000.0 32
  245.440 12500.0 5
  247.040 6250.0 3
  255.186 1159375.0 490
  259.096 537500.0 227
  261.120 56250.0 24
  261.400 6250.0 3
  271.120 15625.0 7
  273.140 503125.0 212
  281.120 21875.0 9
  299.151 628125.0 265
  315.140 18750.0 8
  317.144 2365625.0 999
//

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