MassBank Record: WA002340



 Prednisolone; LC-ESI-Q; MS; POS; 30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA002340
RECORD_TITLE: Prednisolone; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Prednisolone CH$COMPOUND_CLASS: N/A CH$FORMULA: C21H28O5 CH$EXACT_MASS: 360.19367 CH$SMILES: OCC(=O)C(O)(C4)C(C)(C3)C([H])(C4)C([H])(C1)C([H])(C(O)3)C(C)(C=2)C(=CC(=O)C2)C1 CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-24-8
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 13.850 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0403-0119000000-bad3e1253415465d29f5 PK$NUM_PEAK: 71 PK$PEAK: m/z int. rel.int. 108 16 16 111 12 12 115 12 12 118 16 16 127 12 12 135 12 12 147 204 204 148 35 35 150 16 16 161 16 16 163 27 27 165 12 12 171 27 27 173 86 86 175 149 149 179 16 16 183 12 12 185 12 12 193 12 12 213 16 16 217 16 16 223 27 27 225 16 16 227 20 20 233 67 67 235 16 16 237 12 12 239 43 43 249 16 16 251 20 20 263 16 16 265 161 161 266 20 20 267 39 39 277 20 20 279 137 137 280 12 12 283 106 106 284 16 16 285 16 16 289 98 98 293 16 16 295 31 31 297 47 47 307 255 255 308 31 31 311 106 106 313 20 20 325 396 396 326 71 71 327 20 20 329 243 243 330 35 35 343 940 940 344 176 176 345 16 16 347 219 219 348 24 24 361 999 999 362 212 212 363 16 16 364 16 16 367 658 658 368 90 90 369 16 16 378 71 71 379 20 20 383 12 12 384 55 55 385 27 27 389 47 47 //