MassBank Record: UT000019



 12-HEPE; LC-ESI-QIT; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000019
RECORD_TITLE: 12-HEPE; LC-ESI-QIT; MS2; CE:10 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$NAME: 12-HEPE CH$NAME: 12-hydroxy-5Z,8Z,10E,14Z,17Z-eicosapentaenoic acid CH$NAME: (5Z,8Z,10E,12S,14Z,17Z)-12-Hydroxy-5,8,10,14,17-icosapentaenoic acid CH$NAME: (+-)12-HEPE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C20H30O3 CH$EXACT_MASS: 318.21949 CH$SMILES: CCC=CCC=CCC(O)C=CC=CCC=CCCCC(O)=O CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 CH$LINK: CAS 81187-21-5 CH$LINK: CAYMAN 32540 CH$LINK: LIPIDBANK DFA8125 CH$LINK: NIKKAJI J343.413C
AC$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 10 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$SPLASH: splash10-014i-0019000000-b4090139c79c5a8f3365 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 135.280 9375.0 1 153.120 9375.0 1 163.185 150000.0 10 177.060 25000.0 2 179.118 468750.0 30 207.120 46875.0 3 208.267 134375.0 9 223.280 9375.0 1 255.219 725000.0 47 255.920 9375.0 1 256.080 12500.0 1 273.200 143750.0 9 281.200 9375.0 1 299.224 681250.0 44 299.920 9375.0 1 317.132 15543750.0 999 318.000 15625.0 1 //