MassBank Record: UT000206



 8,15-DiHETE; LC-ESI-QIT; MS2; CE:45 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000206
RECORD_TITLE: 8,15-DiHETE; LC-ESI-QIT; MS2; CE:45 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$NAME: 8,15-DiHETE CH$NAME: 8S,15S-dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid CH$NAME: 8(S),15(S)-DiHETE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C20H32O4 CH$EXACT_MASS: 336.23006 CH$SMILES: CCCCCC(O)C=CC=CC=CC(O)CC=CCCCC(O)=O CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 CH$LINK: CAS 80234-65-7 CH$LINK: CAYMAN 35370 CH$LINK: LIPIDBANK DFA8105
AC$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 45 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$SPLASH: splash10-0929-0900000000-956e86e95ee719a6dfcd PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 106.960 9375.0 136 108.880 25000.0 363 109.200 25000.0 363 119.064 40625.0 590 127.086 53125.0 772 148.800 18750.0 272 163.120 68750.0 999 165.120 12500.0 182 189.040 28125.0 409 191.120 15625.0 227 //