MassBank Record: WA002458



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

ACCESSION: WA002458
RECORD_TITLE: Prednisone; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (2007.08.01, 2011.05.06)
AUTHORS: , Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Prednisone CH$COMPOUND_CLASS: N/A CH$FORMULA: C21H26O5 CH$EXACT_MASS: 358.17802 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/C21H26O5/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/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N CH$LINK: COMPTOX DTXSID4021185
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: RETENTION_TIME 14.010 min AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4i-0129000000-18ec551f053fb5454fa2 PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 101 16 16 135 16 16 137 27 27 147 78 78 153 16 16 159 20 20 161 67 67 171 24 24 173 16 16 181 27 27 183 20 20 187 20 20 197 16 16 199 16 16 213 39 39 223 12 12 237 55 55 239 35 35 253 39 39 255 27 27 261 31 31 263 43 43 265 86 86 267 78 78 268 12 12 277 39 39 279 12 12 281 43 43 283 39 39 287 24 24 293 16 16 295 98 98 296 20 20 297 16 16 299 20 20 305 67 67 306 12 12 311 24 24 313 102 102 314 16 16 323 145 145 324 31 31 341 423 423 342 86 86 343 12 12 359 999 999 360 200 200 361 35 35 376 270 270 377 63 63 381 106 106 382 20 20 397 129 129 398 24 24 399 12 12 400 35 35 404 12 12 //

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