MassBank Record: UT000146



 20-HDoHE; LC-ESI-QIT; MS2; CE:15 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT000146
RECORD_TITLE: 20-HDoHE; LC-ESI-QIT; MS2; CE:15 V; [M-H]-
DATE: 2016.01.19 (2007.10.19, 2011.08.03)
AUTHORS: Nakanishi HGraduate School of Medicine, The University of Tokyo., Taguchi RGraduate School of Medicine, The University of Tokyo., 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 CH$LINK: INCHIKEY YUZXOJOCNGKDNI-LFVREGEGSA-N
AC$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 15 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$SPLASH: splash10-0006-0059000000-e035b15e46a2ad81539a PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 149.215 143750.0 8 161.240 12500.0 1 163.204 165625.0 9 171.120 25000.0 1 173.040 21875.0 1 173.200 28125.0 1 187.280 125000.0 7 187.600 12500.0 1 189.292 81250.0 4 199.200 15625.0 1 199.360 18750.0 1 203.176 46875.0 2 207.246 31250.0 2 215.223 31250.0 2 227.160 93750.0 5 229.280 18750.0 1 241.250 2678125.0 140 241.945 21875.0 1 242.240 28125.0 1 242.720 28125.0 1 243.360 18750.0 1 245.191 65625.0 3 247.280 18750.0 1 255.120 12500.0 1 259.120 12500.0 1 265.182 315625.0 17 266.480 15625.0 1 271.333 112500.0 6 281.265 5125000.0 268 282.160 18750.0 1 282.380 37500.0 2 282.560 28125.0 1 282.800 25000.0 1 285.223 1100000.0 58 286.000 18750.0 1 286.240 18750.0 1 286.800 12500.0 1 287.040 25000.0 1 287.280 25000.0 1 297.120 62500.0 3 297.280 25000.0 1 299.268 3078125.0 161 300.010 34375.0 2 300.280 15625.0 1 300.720 15625.0 1 300.960 28125.0 1 301.213 15625.0 1 307.200 12500.0 1 325.221 2475000.0 129 326.030 28125.0 1 341.200 15625.0 1 343.134 19103125.0 999 344.240 12500.0 1 //