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) \n

ACCESSION: UT000210
RECORD_TITLE: 8-HEPE; LC-ESI-QIT; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (2007.10.19, 2011.08.03)
AUTHORS: Nakanishi HGraduate School of Medicine, The University of Tokyo., Taguchi RGraduate School of Medicine, The University of Tokyo., 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 //