MassBank Record: UT000192



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

ACCESSION: UT000192
RECORD_TITLE: 7-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$NAME: 7-HDoHE CH$NAME: 7-hydroxy-4Z,8E,10Z,13Z,16Z,19Z-docosahexaenoic acid CH$NAME: (+-)7-HDoHE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C22H32O3 CH$EXACT_MASS: 344.23514 CH$SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(O)=O CH$IUPAC: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ CH$LINK: CAS 90780-55-5 CH$LINK: CAYMAN 33300
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: splash10-001l-0096000000-455a5f81be7d9ba5dabc PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 96.880 9375.0 2 97.120 12500.0 2 112.960 15625.0 3 139.200 6250.0 1 141.100 25000.0 4 141.360 9375.0 2 143.120 6250.0 1 147.120 21875.0 4 159.280 9375.0 2 163.182 18750.0 3 173.120 9375.0 2 175.200 37500.0 6 177.200 15625.0 3 183.120 18750.0 3 187.040 18750.0 3 187.280 12500.0 2 189.160 71875.0 12 189.453 15625.0 3 199.200 9375.0 2 201.195 828125.0 134 201.600 15625.0 3 213.120 18750.0 3 213.400 6250.0 1 227.209 350000.0 57 229.149 21875.0 4 230.160 6250.0 1 241.360 6250.0 1 243.040 6250.0 1 245.158 168750.0 27 253.200 15625.0 3 265.120 37500.0 6 265.420 9375.0 2 271.150 15625.0 3 281.199 6178125.0 999 281.920 21875.0 4 282.240 6250.0 1 299.197 471875.0 76 323.120 9375.0 2 325.170 1118750.0 181 342.640 6250.0 1 343.132 5143750.0 832 343.680 21875.0 4 //