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MassBank Record: UT000211

8-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: UT000211
RECORD_TITLE: 8-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$NAME: 8-HEPE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-0aor-0495000000-36e1c6af281fce951182
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  109.120 15625.0 10
  111.120 106250.0 65
  111.360 9375.0 6
  121.120 15625.0 10
  127.040 93750.0 58
  137.040 9375.0 6
  152.960 12500.0 8
  154.240 6250.0 4
  155.085 393750.0 243
  160.720 12500.0 8
  161.113 453125.0 279
  163.120 21875.0 13
  171.040 43750.0 27
  177.040 9375.0 6
  177.200 6250.0 4
  181.040 6250.0 4
  201.112 175000.0 108
  217.120 6250.0 4
  219.040 6250.0 4
  221.120 6250.0 4
  254.800 9375.0 6
  255.160 1421875.0 876
  273.145 309375.0 191
  281.120 15625.0 10
  281.280 6250.0 4
  289.200 12500.0 8
  299.121 509375.0 314
  317.151 1621875.0 999
  318.080 6250.0 4
//

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