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MassBank Record: UT000209

8-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: UT000209
RECORD_TITLE: 8-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$NAME: 8-HEPE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$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$SPLASH: splash10-014i-0169000000-7e8231ff2aec669d5c63
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  110.800 15625.0 2
  111.006 59375.0 6
  127.120 18750.0 2
  137.120 12500.0 1
  155.116 731250.0 74
  155.840 6250.0 1
  156.100 15625.0 2
  156.320 9375.0 1
  161.197 178125.0 18
  163.210 381250.0 39
  171.360 6250.0 1
  201.257 46875.0 5
  220.960 6250.0 1
  221.200 9375.0 1
  255.225 4746875.0 481
  255.936 40625.0 4
  256.480 12500.0 1
  271.200 6250.0 1
  272.880 6250.0 1
  273.243 209375.0 21
  289.200 6250.0 1
  289.360 9375.0 1
  299.199 2103125.0 213
  317.131 9865625.0 999
  317.773 15625.0 2
//

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