MassBank Record: WA002457



 Prednisone; LC-ESI-Q; MS; POS; 45 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA002457
RECORD_TITLE: Prednisone; LC-ESI-Q; MS; POS; 45 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 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0c01-0796000000-9e3e91f480644c7dd33a PK$NUM_PEAK: 133 PK$PEAK: m/z int. rel.int. 101 59 59 105 39 39 107 94 94 109 102 102 111 71 71 117 24 24 119 63 63 121 133 133 122 12 12 123 86 86 125 35 35 131 31 31 133 82 82 135 208 208 137 102 102 139 114 114 143 35 35 145 27 27 147 552 552 148 39 39 149 24 24 151 27 27 153 90 90 157 16 16 159 196 196 161 580 580 162 63 63 163 94 94 165 31 31 169 20 20 171 255 255 172 27 27 173 168 168 174 16 16 175 35 35 177 27 27 179 16 16 181 63 63 183 78 78 185 86 86 187 176 176 189 59 59 195 31 31 197 137 137 199 98 98 201 39 39 203 24 24 207 12 12 209 94 94 210 16 16 211 98 98 212 12 12 213 149 149 214 12 12 215 63 63 219 20 20 221 59 59 222 20 20 223 102 102 224 20 20 225 94 94 226 16 16 227 59 59 229 12 12 233 16 16 235 78 78 237 302 302 238 43 43 239 176 176 240 27 27 241 47 47 242 12 12 243 20 20 245 12 12 247 31 31 248 16 16 249 67 67 250 12 12 251 59 59 253 239 239 254 27 27 255 153 153 256 20 20 259 20 20 261 106 106 262 35 35 263 255 255 264 74 74 265 443 443 266 55 55 267 255 255 268 39 39 269 16 16 272 20 20 275 43 43 277 215 215 278 47 47 279 43 43 281 165 165 282 35 35 283 98 98 284 20 20 287 86 86 288 12 12 293 86 86 295 243 243 296 43 43 297 118 118 298 24 24 299 67 67 305 196 196 306 39 39 311 78 78 312 12 12 313 188 188 314 35 35 323 298 298 324 59 59 341 443 443 342 94 94 343 12 12 359 999 999 360 212 212 361 27 27 376 204 204 377 47 47 381 451 451 382 78 78 397 278 278 398 51 51 399 24 24 400 67 67 401 20 20 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)