MassBank Record: UT000145



 20-HDoHE; LC-ESI-QIT; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000145
RECORD_TITLE: 20-HDoHE; LC-ESI-QIT; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V AC$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: splash10-0006-0049000000-69ebc9db65127a6935df PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 148.960 12500.0 1 149.120 18750.0 1 149.280 34375.0 2 149.520 12500.0 1 161.156 40625.0 2 163.160 78125.0 4 171.360 12500.0 1 173.180 28125.0 1 175.227 12500.0 1 187.296 56250.0 3 189.120 21875.0 1 189.287 118750.0 5 203.240 34375.0 2 205.120 18750.0 1 207.200 15625.0 1 227.230 56250.0 3 229.380 21875.0 1 233.187 18750.0 1 241.291 1921875.0 88 242.000 25000.0 1 242.352 65625.0 3 242.720 12500.0 1 243.520 15625.0 1 245.210 53125.0 2 245.360 18750.0 1 247.200 18750.0 1 264.960 37500.0 2 265.247 225000.0 10 265.440 40625.0 2 269.187 21875.0 1 271.308 71875.0 3 281.284 4321875.0 197 281.887 78125.0 4 282.286 46875.0 2 282.720 15625.0 1 283.200 18750.0 1 285.242 800000.0 37 286.000 18750.0 1 286.560 12500.0 1 287.221 68750.0 3 287.520 12500.0 1 297.280 93750.0 4 299.284 3078125.0 141 300.006 87500.0 4 300.320 21875.0 1 300.640 15625.0 1 307.280 12500.0 1 323.120 28125.0 1 323.267 43750.0 2 325.226 2578125.0 118 325.989 68750.0 3 326.400 12500.0 1 326.640 18750.0 1 327.120 21875.0 1 341.200 25000.0 1 343.133 21881250.0 999 343.827 40625.0 2 //