MassBank Record: UT000149



 20-HDoHE; LC-ESI-QIT; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000149
RECORD_TITLE: 20-HDoHE; LC-ESI-QIT; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V AC$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: splash10-000y-0192000000-c4c5879a3d75a49fa704 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 119.040 12500.0 16 133.040 34375.0 44 143.160 12500.0 16 145.120 18750.0 24 147.040 21875.0 28 147.280 12500.0 16 153.040 6250.0 8 159.069 31250.0 40 161.120 50000.0 64 163.120 18750.0 24 171.040 6250.0 8 173.040 25000.0 32 173.180 9375.0 12 175.040 21875.0 28 175.200 21875.0 28 181.040 6250.0 8 183.040 6250.0 8 187.104 206250.0 265 189.120 15625.0 20 193.120 6250.0 8 193.280 9375.0 12 199.120 34375.0 44 201.120 15625.0 20 207.120 31250.0 40 211.120 31250.0 40 213.200 21875.0 28 215.107 43750.0 56 227.093 143750.0 185 229.200 12500.0 16 239.120 6250.0 8 241.129 525000.0 674 243.173 18750.0 24 245.110 31250.0 40 253.120 21875.0 28 259.040 6250.0 8 265.200 9375.0 12 269.200 9375.0 12 271.160 9375.0 12 273.200 6250.0 8 281.175 778125.0 999 282.880 6250.0 8 283.133 15625.0 20 285.083 218750.0 281 285.440 15625.0 20 287.200 59375.0 76 297.120 21875.0 28 299.169 590625.0 758 307.200 9375.0 12 315.200 6250.0 8 325.156 193750.0 249 325.440 15625.0 20 343.130 634375.0 814 //