MassBank Record: UT000137



 18-HEPE; LC-ESI-QIT; MS2; CE:15 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT000137
RECORD_TITLE: 18-HEPE; LC-ESI-QIT; MS2; CE:15 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$NAME: 18-HEPE CH$NAME: 18-hydroxy-5Z,8Z,11Z,14Z,16E-eicosapentaenoic acid CH$NAME: (+-)18-HEPE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C20H30O3 CH$EXACT_MASS: 318.21949 CH$SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCCCC(O)=O CH$IUPAC: InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+ CH$LINK: CAS 141110-17-0 CH$LINK: CAYMAN 32840 CH$LINK: INCHIKEY LRWYBGFSVUBWMO-UXNZXXPISA-N
AC$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 15 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$SPLASH: splash10-014i-0059000000-8ca482dc48b81605bb00 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 107.020 12500.0 1 161.120 15625.0 1 163.157 106250.0 9 163.458 15625.0 1 179.200 9375.0 1 191.040 15625.0 1 201.600 6250.0 1 203.360 9375.0 1 215.194 1437500.0 121 215.888 21875.0 2 216.640 6250.0 1 217.280 9375.0 1 217.680 9375.0 1 219.280 6250.0 1 221.440 9375.0 1 239.200 34375.0 3 243.280 12500.0 1 245.120 46875.0 4 255.214 2271875.0 191 255.920 40625.0 3 256.373 21875.0 2 259.164 621875.0 52 259.414 59375.0 5 259.840 6250.0 1 271.200 46875.0 4 271.440 25000.0 2 273.194 434375.0 37 273.920 9375.0 1 281.160 28125.0 2 299.213 1459375.0 123 299.840 18750.0 2 300.800 6250.0 1 315.200 9375.0 1 317.125 11878125.0 999 317.760 12500.0 1 317.920 15625.0 1 318.160 12500.0 1 318.980 15625.0 1 //