MassBank Record: UT000193



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

ACCESSION: UT000193
RECORD_TITLE: 7-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$NAME: 7-HDoHE CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V AC$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: splash10-001i-0092000000-8c07a36de10904c1c0ee PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 95.120 6250.0 3 96.960 15625.0 7 113.080 46875.0 20 121.120 15625.0 7 133.040 15625.0 7 141.040 12500.0 5 147.200 28125.0 12 157.120 18750.0 8 159.120 6250.0 3 161.120 12500.0 5 161.280 9375.0 4 163.223 18750.0 8 165.280 6250.0 3 173.136 18750.0 8 175.160 75000.0 32 183.120 6250.0 3 183.360 6250.0 3 187.200 9375.0 4 189.120 31250.0 13 200.800 21875.0 9 201.137 871875.0 370 203.120 6250.0 3 211.040 28125.0 12 215.120 6250.0 3 219.040 6250.0 3 227.144 318750.0 135 229.100 21875.0 9 239.120 18750.0 8 245.160 168750.0 72 247.120 6250.0 3 252.960 6250.0 3 253.120 12500.0 5 253.280 28125.0 12 255.220 9375.0 4 259.120 6250.0 3 265.200 9375.0 4 271.187 25000.0 11 281.168 2353125.0 999 281.680 6250.0 3 299.198 325000.0 138 325.166 353125.0 150 343.162 950000.0 403 //