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MassBank Record: UT000213

8-HEPE; LC-ESI-QIT; MS2; CE:35 V; [M-H]-

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

ACCESSION: UT000213
RECORD_TITLE: 8-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$NAME: 8-HEPE
CH$NAME: 8-hydroxy-5Z,9E,11Z,14Z,17Z-eicosapentaenoic acid
CH$NAME: (+-)8-HEPE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C20H30O3
CH$EXACT_MASS: 318.21949
CH$SMILES: CCC=CCC=CCC=CC=CC(O)CC=CCCCC(O)=O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+/t19-/m1/s1
CH$LINK: CAYMAN 32340
CH$LINK: LIPIDBANK DFA8120
CH$LINK: INCHIKEY WLOUCHKFBGGNEB-CHGUASJCSA-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$SPLASH: splash10-014i-0829000000-70dc5b65cf4193ca3513
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  109.040 15625.0 39
  110.960 37500.0 93
  111.120 71875.0 178
  120.960 18750.0 46
  127.040 71875.0 178
  137.040 12500.0 31
  155.145 65625.0 163
  161.074 93750.0 232
  171.040 6250.0 15
  201.120 12500.0 31
  255.200 59375.0 147
  273.120 9375.0 23
  299.100 12500.0 31
  317.192 403125.0 999
//

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