MassBank Record: UT000148



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

ACCESSION: UT000148
RECORD_TITLE: 20-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$NAME: 20-HDoHE CH$NAME: 20-hydroxy-4Z,7Z,10Z,13Z,16Z,18E-docosahexaenoic acid CH$NAME: (+-)20-HDoHE CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid CH$FORMULA: C22H32O3 CH$EXACT_MASS: 344.23514 CH$SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCC=CCCC(O)=O CH$IUPAC: InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ CH$LINK: CAS 90906-41-5 CH$LINK: CAYMAN 33750
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-0094000000-b211c44e651b6fee521f PK$NUM_PEAK: 69 PK$PEAK: m/z int. rel.int. 70.960 6250.0 2 93.040 6250.0 2 97.120 6250.0 2 119.120 6250.0 2 121.040 6250.0 2 133.040 25000.0 9 145.120 6250.0 2 147.200 40625.0 15 148.960 21875.0 8 149.160 9375.0 3 157.040 21875.0 8 159.216 46875.0 17 161.152 34375.0 13 163.040 40625.0 15 163.280 18750.0 7 173.120 62500.0 23 175.120 12500.0 5 177.160 18750.0 7 185.120 12500.0 5 187.110 284375.0 104 189.069 68750.0 25 190.960 9375.0 3 193.280 6250.0 2 197.040 9375.0 3 199.200 18750.0 7 199.360 15625.0 6 200.960 31250.0 11 203.120 12500.0 5 205.200 9375.0 3 207.120 43750.0 16 211.200 9375.0 3 213.120 25000.0 9 215.152 43750.0 16 217.040 15625.0 6 218.960 6250.0 2 219.200 12500.0 5 221.100 12500.0 5 227.200 231250.0 85 229.280 15625.0 6 231.120 9375.0 3 233.200 18750.0 7 239.120 18750.0 7 241.185 1978125.0 727 241.653 12500.0 5 243.040 15625.0 6 243.360 6250.0 2 245.120 75000.0 28 246.960 9375.0 3 247.120 12500.0 5 253.138 34375.0 13 259.120 15625.0 6 265.200 43750.0 16 267.224 37500.0 14 269.200 9375.0 3 271.217 178125.0 65 279.200 9375.0 3 281.188 2400000.0 882 282.080 6250.0 2 285.153 903125.0 332 287.200 90625.0 33 297.184 40625.0 15 299.188 1668750.0 613 307.120 12500.0 5 325.148 1065625.0 392 325.680 9375.0 3 341.120 9375.0 3 342.800 43750.0 16 343.134 2718750.0 999 343.580 18750.0 7 //