MassBank Record: UT000147



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

ACCESSION: UT000147
RECORD_TITLE: 20-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$NAME: 20-HDoHE CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V AC$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: splash10-0006-0096000000-b6d0fa646e90672c61b7 PK$NUM_PEAK: 88 PK$PEAK: m/z int. rel.int. 109.120 12500.0 1 121.120 18750.0 2 132.980 12500.0 1 145.120 9375.0 1 147.040 21875.0 2 147.333 15625.0 2 149.200 153125.0 15 157.200 6250.0 1 158.960 12500.0 1 159.120 12500.0 1 160.960 12500.0 1 161.200 21875.0 2 161.360 21875.0 2 163.098 71875.0 7 163.280 31250.0 3 163.600 12500.0 1 171.200 6250.0 1 171.360 6250.0 1 173.160 50000.0 5 175.200 15625.0 2 175.440 31250.0 3 177.100 9375.0 1 185.280 15625.0 2 187.190 421875.0 42 189.138 106250.0 11 191.280 12500.0 1 199.218 25000.0 2 199.520 6250.0 1 201.040 18750.0 2 203.200 12500.0 1 203.760 21875.0 2 205.280 15625.0 2 207.120 46875.0 5 213.120 25000.0 2 215.144 71875.0 7 215.342 15625.0 2 217.120 6250.0 1 217.360 9375.0 1 219.180 9375.0 1 224.960 12500.0 1 227.214 268750.0 27 227.920 15625.0 2 229.269 50000.0 5 231.040 6250.0 1 233.120 15625.0 2 233.440 6250.0 1 233.600 6250.0 1 235.280 9375.0 1 241.222 3878125.0 384 241.872 59375.0 6 242.240 71875.0 7 242.460 18750.0 2 242.720 31250.0 3 243.180 21875.0 2 243.427 15625.0 2 244.880 9375.0 1 245.164 93750.0 9 247.040 9375.0 1 255.440 15625.0 2 259.040 21875.0 2 259.376 28125.0 3 265.120 87500.0 9 265.340 28125.0 3 267.340 21875.0 2 271.144 175000.0 17 273.200 28125.0 3 281.248 5603125.0 554 281.920 109375.0 11 282.414 134375.0 13 283.120 18750.0 2 285.202 1609375.0 159 285.760 9375.0 1 286.000 31250.0 3 286.160 9375.0 1 286.900 12500.0 1 287.253 75000.0 7 288.160 18750.0 2 297.233 68750.0 7 299.243 3403125.0 337 300.023 53125.0 5 300.400 15625.0 2 300.613 12500.0 1 300.880 6250.0 1 301.120 9375.0 1 325.203 2337500.0 231 326.080 15625.0 2 341.280 15625.0 2 343.146 10096875.0 999 //