MassBank Record: UT000150



 20-HDoHE; LC-ESI-QIT; MS2; CE:35 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000150
RECORD_TITLE: 20-HDoHE; LC-ESI-QIT; MS2; CE:35 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$NAME: 20-HDoHE CH$NAME: 20-hydroxy-4Z,7Z,10Z,13Z,16Z,18E-docosahexaenoic acid CH$NAME: (+-)20-HDoHE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C22H32O3 CH$EXACT_MASS: 344.23514 CH$SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCC=CCCC(O)=O CH$IUPAC: InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ CH$LINK: CAS 90906-41-5 CH$LINK: CAYMAN 33750
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V AC$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: splash10-0006-0592000000-0069e726388b48b32651 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 119.060 9375.0 58 133.040 28125.0 173 147.200 9375.0 58 159.120 40625.0 250 161.040 6250.0 38 163.000 18750.0 115 163.240 6250.0 38 169.080 25000.0 154 173.067 15625.0 96 175.200 6250.0 38 187.130 75000.0 461 189.120 9375.0 58 199.120 18750.0 115 207.040 12500.0 77 213.200 12500.0 77 227.107 18750.0 115 241.158 162500.0 999 245.120 21875.0 134 253.120 28125.0 173 271.280 9375.0 58 281.153 103125.0 634 285.120 12500.0 77 299.190 68750.0 423 325.120 34375.0 211 343.140 112500.0 692 //