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MassBank Record: UT000212

8-HEPE; LC-ESI-QIT; MS2; CE:30 V; [M-H]-

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

ACCESSION: UT000212
RECORD_TITLE: 8-HEPE; LC-ESI-QIT; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0cdi-0965000000-4ff6d49cbb1f9e59ea1a
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  109.200 9375.0 19
  111.040 40625.0 81
  118.960 6250.0 12
  121.120 40625.0 81
  127.113 34375.0 68
  137.120 18750.0 37
  155.009 259375.0 515
  161.154 359375.0 714
  163.040 9375.0 19
  168.880 6250.0 12
  171.120 25000.0 50
  173.040 18750.0 37
  185.120 6250.0 12
  188.960 21875.0 43
  189.220 9375.0 19
  197.200 12500.0 25
  200.960 15625.0 31
  201.120 34375.0 68
  219.200 6250.0 12
  219.360 6250.0 12
  227.120 21875.0 43
  255.180 353125.0 701
  272.960 31250.0 62
  273.200 46875.0 93
  299.173 134375.0 267
  317.136 503125.0 999
//

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