MassBank Record: UT000023



 12-HEPE; LC-ESI-QIT; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000023
RECORD_TITLE: 12-HEPE; LC-ESI-QIT; MS2; CE:30 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 30 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$SPLASH: splash10-014i-0369000000-9e078b5282a5ceb6c234 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 152.960 6250.0 10 159.040 6250.0 10 161.120 12500.0 20 163.200 25000.0 39 177.040 43750.0 69 179.100 93750.0 147 189.240 6250.0 10 191.120 25000.0 39 201.130 21875.0 34 207.120 9375.0 15 213.200 12500.0 20 243.120 15625.0 24 255.163 256250.0 402 273.091 68750.0 108 299.120 62500.0 98 317.209 637500.0 999 //