MassBank Record: WA002456



 Prednisone; LC-ESI-Q; MS; POS; 60 V 
Mass Spectrum
Chemical Structure
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ACCESSION: WA002456
RECORD_TITLE: Prednisone; LC-ESI-Q; MS; POS; 60 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$NAME: Prednisone CH$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$LINK: CAS 53-03-2
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 14.010 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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-06y2-0972000000-47c931eebfc019fa8f19 PK$NUM_PEAK: 174 PK$PEAK: m/z int. rel.int. 101 43 43 105 231 231 107 270 270 109 208 208 111 114 114 115 24 24 117 86 86 119 212 212 121 435 435 122 35 35 123 141 141 125 51 51 128 27 27 129 31 31 131 106 106 133 309 309 135 345 345 136 27 27 137 82 82 139 102 102 141 27 27 143 133 133 145 125 125 146 16 16 147 999 999 148 90 90 149 55 55 151 31 31 153 78 78 155 31 31 157 55 55 158 12 12 159 466 466 160 24 24 161 893 893 162 98 98 163 106 106 165 35 35 167 31 31 169 55 55 171 466 466 172 55 55 173 270 270 174 31 31 175 55 55 177 31 31 179 43 43 181 71 71 182 16 16 183 106 106 184 16 16 185 168 168 186 27 27 187 259 259 188 24 24 189 71 71 191 16 16 192 12 12 193 31 31 194 16 16 195 90 90 196 24 24 197 219 219 198 35 35 199 157 157 200 20 20 201 51 51 203 31 31 204 12 12 205 27 27 206 12 12 207 47 47 208 35 35 209 212 212 210 47 47 211 200 200 212 39 39 213 168 168 214 20 20 215 82 82 217 16 16 219 51 51 220 20 20 221 153 153 222 149 149 223 251 251 224 67 67 225 200 200 226 31 31 227 133 133 228 16 16 229 20 20 230 12 12 231 27 27 232 12 12 233 35 35 234 31 31 235 192 192 236 35 35 237 509 509 238 86 86 239 302 302 240 59 59 241 71 71 242 12 12 243 24 24 244 12 12 245 39 39 246 27 27 247 71 71 248 74 74 249 172 172 250 51 51 251 114 114 252 20 20 253 251 251 254 39 39 255 145 145 256 16 16 257 16 16 259 35 35 260 24 24 261 110 110 262 67 67 263 262 262 264 110 110 265 443 443 266 71 71 267 180 180 268 24 24 269 24 24 271 12 12 272 27 27 275 51 51 276 12 12 277 165 165 278 27 27 279 35 35 280 12 12 281 106 106 282 35 35 283 63 63 284 12 12 287 59 59 288 12 12 290 16 16 292 12 12 293 71 71 295 149 149 296 24 24 297 78 78 298 16 16 299 39 39 300 12 12 305 110 110 306 20 20 311 43 43 313 94 94 314 20 20 323 161 161 324 31 31 341 231 231 342 51 51 359 372 372 360 78 78 376 63 63 377 20 20 381 415 415 382 82 82 397 243 243 398 43 43 399 24 24 400 55 55 401 12 12 //