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MassBank Record: UT000210

8-HEPE; LC-ESI-QIT; MS2; CE:20 V; [M-H]-

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

ACCESSION: UT000210
RECORD_TITLE: 8-HEPE; LC-ESI-QIT; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-066r-0298000000-3cd0df7beb0e90de5278
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  111.098 100000.0 20
  126.960 21875.0 4
  127.120 15625.0 3
  137.093 46875.0 9
  148.960 6250.0 1
  154.800 31250.0 6
  155.082 531250.0 106
  161.116 334375.0 67
  163.120 109375.0 22
  163.280 18750.0 4
  169.120 9375.0 2
  171.040 15625.0 3
  189.120 21875.0 4
  197.040 9375.0 2
  200.960 15625.0 3
  201.186 168750.0 34
  227.280 15625.0 3
  245.280 18750.0 4
  255.189 3325000.0 662
  256.080 9375.0 2
  273.185 403125.0 80
  281.120 6250.0 1
  289.040 15625.0 3
  289.200 18750.0 4
  299.141 1321875.0 263
  299.600 21875.0 4
  317.128 5018750.0 999
  318.560 15625.0 3
//

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