MassBank Record: UT000211



 8-HEPE; LC-ESI-QIT; MS2; CE:25 V; [M-H]- 
Mass Spectrum
Chemical Structure

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
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 //