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MassBank Record: UT000166

5-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: UT000166
RECORD_TITLE: 5-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$NAME: 5-HEPE
CH$NAME: 5-hydroxy-6E,8Z,11Z,14Z,17Z-eicosapentaenoic acid
CH$NAME: (5Z,8Z,11Z,14Z,17Z)-15-Hydroxy-5,8,11,14,17-icosapentaenoic acid
CH$NAME: (+-)5-HEPE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C20H30O3
CH$EXACT_MASS: 318.21949
CH$SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CCCC(O)=O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m1/s1
CH$LINK: CAS 83952-40-3
CH$LINK: CAYMAN 32200
CH$LINK: LIPIDBANK DFA8118
CH$LINK: NIKKAJI J1.881.939B
CH$LINK: INCHIKEY FTAGQROYQYQRHF-GHWNLOBHSA-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$SPLASH: splash10-066r-0195000000-e368f8c8768974435a0e
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  114.800 37500.0 27
  115.077 187500.0 133
  128.900 15625.0 11
  129.120 9375.0 7
  175.200 21875.0 16
  177.120 12500.0 9
  201.153 318750.0 227
  201.520 9375.0 7
  221.133 15625.0 11
  239.040 15625.0 11
  243.040 9375.0 7
  245.200 50000.0 36
  255.169 1403125.0 999
  257.200 9375.0 7
  271.120 6250.0 4
  273.171 62500.0 44
  299.196 356250.0 254
  315.020 12500.0 9
  317.167 1246875.0 888
//

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