MassBank Record: UT000191



 7-HDoHE; LC-ESI-QIT; MS2; CE:15 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000191
RECORD_TITLE: 7-HDoHE; LC-ESI-QIT; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V AC$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-0069000000-b59e911b47ac3a2da149 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 97.120 9375.0 1 113.040 9375.0 1 135.040 6250.0 1 141.100 143750.0 12 143.120 6250.0 1 143.280 9375.0 1 147.200 6250.0 1 161.120 6250.0 1 163.147 56250.0 5 163.360 9375.0 1 173.120 12500.0 1 175.240 9375.0 1 177.360 9375.0 1 189.200 215625.0 18 195.120 15625.0 1 200.240 6250.0 1 200.800 6250.0 1 201.223 521875.0 44 202.160 9375.0 1 203.200 15625.0 1 203.360 6250.0 1 219.120 6250.0 1 227.182 150000.0 13 227.920 6250.0 1 229.200 12500.0 1 230.400 15625.0 1 245.224 90625.0 8 265.360 12500.0 1 269.360 6250.0 1 281.238 7900000.0 665 282.000 109375.0 9 282.240 37500.0 3 282.664 78125.0 7 283.280 6250.0 1 299.238 425000.0 36 325.189 1396875.0 118 326.080 12500.0 1 343.126 11859375.0 999 343.920 6250.0 1 //