MassBank Record: UT000156



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

ACCESSION: UT000156
RECORD_TITLE: 4-HDoHE; LC-ESI-QIT; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V AC$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: splash10-000x-0179000000-7f2cbcde50dd4e92ccb9 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 83.040 9375.0 2 95.040 9375.0 2 96.960 12500.0 3 101.040 156250.0 40 101.360 12500.0 3 115.280 18750.0 5 133.055 31250.0 8 133.360 6250.0 2 147.120 25000.0 6 153.040 21875.0 6 157.040 6250.0 2 161.120 18750.0 5 163.140 9375.0 2 163.280 15625.0 4 173.156 84375.0 22 175.173 21875.0 6 187.120 12500.0 3 189.144 37500.0 10 193.120 21875.0 6 201.120 15625.0 4 203.120 9375.0 2 211.200 12500.0 3 214.960 18750.0 5 215.280 37500.0 10 217.120 12500.0 3 217.280 12500.0 3 227.179 78125.0 20 229.120 6250.0 2 233.200 9375.0 2 241.127 125000.0 32 241.371 21875.0 6 243.200 106250.0 27 265.147 34375.0 9 279.040 9375.0 2 281.187 2593750.0 665 282.020 15625.0 4 283.200 6250.0 2 299.208 703125.0 180 325.140 490625.0 126 341.200 9375.0 2 343.124 3896875.0 999 //