MassBank Record: UT000158



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

ACCESSION: UT000158
RECORD_TITLE: 4-HDoHE; 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$NAME: 4-HDoHE CH$NAME: 4-hydroxy-5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid CH$NAME: (+-)4-HDoHE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C22H32O3 CH$EXACT_MASS: 344.23514 CH$SMILES: CCC=CCC=CCC=CCC=CCC=CC=CC(O)CCC(O)=O CH$IUPAC: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ CH$LINK: CAS 90906-40-4 CH$LINK: CAYMAN 33200
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: splash10-0uec-0795000000-3669fec24c9ac8759b0a PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 97.040 37500.0 167 100.440 6250.0 28 100.720 6250.0 28 101.067 225000.0 999 114.971 46875.0 208 133.020 15625.0 69 161.100 9375.0 42 173.152 43750.0 194 187.040 6250.0 28 215.058 21875.0 97 215.200 34375.0 153 227.040 25000.0 111 241.120 40625.0 180 241.280 15625.0 69 281.173 215625.0 957 299.200 65625.0 291 299.440 9375.0 42 325.157 90625.0 402 343.100 159375.0 708 //