MassBank Record: UT000157



 4-HDoHE; LC-ESI-QIT; MS2; CE:25 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000157
RECORD_TITLE: 4-HDoHE; LC-ESI-QIT; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V AC$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-0296000000-67fa42c387f353cef78e PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 83.120 12500.0 13 96.640 6250.0 6 97.040 9375.0 10 101.044 203125.0 207 115.040 93750.0 96 122.960 9375.0 10 132.960 31250.0 32 148.960 9375.0 10 149.120 6250.0 6 161.120 9375.0 10 173.100 56250.0 57 175.040 12500.0 13 175.200 12500.0 13 215.136 37500.0 38 227.040 15625.0 16 227.200 21875.0 22 241.143 109375.0 112 243.040 21875.0 22 245.200 9375.0 10 281.161 975000.0 996 283.120 15625.0 16 297.120 6250.0 6 299.158 456250.0 466 307.120 15625.0 16 325.146 246875.0 252 341.200 9375.0 10 343.124 978125.0 999 //