MassBank Record: WA002455



 Prednisone; LC-ESI-Q; MS; POS; 75 V 
Mass Spectrum
Chemical Structure
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ACCESSION: WA002455
RECORD_TITLE: Prednisone; LC-ESI-Q; MS; POS; 75 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 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-075a-0940000000-26da688a0a4080aef2af PK$NUM_PEAK: 176 PK$PEAK: m/z int. rel.int. 101 20 20 103 27 27 105 533 533 107 282 282 109 184 184 111 90 90 115 67 67 117 176 176 119 407 407 121 611 611 122 43 43 123 94 94 125 31 31 127 12 12 128 118 118 129 110 110 131 278 278 132 74 74 133 411 411 134 35 35 135 278 278 136 20 20 137 47 47 139 55 55 141 90 90 142 20 20 143 223 223 144 47 47 145 274 274 146 55 55 147 999 999 148 90 90 149 39 39 151 20 20 153 63 63 155 71 71 157 94 94 158 71 71 159 533 533 160 59 59 161 599 599 162 63 63 163 67 67 165 47 47 166 24 24 167 59 59 168 20 20 169 94 94 170 20 20 171 560 560 172 78 78 173 266 266 174 31 31 175 39 39 177 12 12 178 16 16 179 86 86 180 24 24 181 106 106 182 51 51 183 114 114 184 39 39 185 153 153 186 43 43 187 200 200 188 16 16 189 55 55 190 20 20 191 31 31 192 24 24 193 74 74 194 51 51 195 153 153 196 74 74 197 215 215 198 47 47 199 121 121 200 16 16 201 35 35 202 16 16 203 35 35 204 27 27 205 59 59 206 31 31 207 94 94 208 114 114 209 247 247 210 106 106 211 212 212 212 78 78 213 106 106 215 67 67 216 20 20 217 31 31 218 20 20 219 71 71 220 47 47 221 168 168 222 227 227 223 212 212 224 74 74 225 153 153 226 31 31 227 78 78 228 12 12 229 31 31 230 16 16 231 31 31 232 24 24 233 59 59 234 63 63 235 153 153 236 43 43 237 309 309 238 78 78 239 184 184 240 51 51 241 35 35 243 16 16 244 12 12 245 39 39 246 39 39 247 82 82 248 90 90 249 184 184 250 55 55 251 78 78 252 16 16 253 129 129 254 31 31 255 67 67 256 16 16 257 12 12 259 27 27 260 20 20 261 63 63 262 55 55 263 129 129 264 71 71 265 235 235 266 39 39 267 90 90 268 16 16 272 24 24 275 31 31 276 12 12 277 82 82 278 20 20 279 16 16 281 47 47 282 20 20 283 24 24 287 27 27 290 12 12 292 16 16 293 27 27 295 55 55 297 27 27 299 16 16 305 39 39 306 12 12 311 12 12 313 35 35 323 59 59 324 12 12 341 74 74 342 16 16 359 110 110 360 27 27 376 35 35 381 388 388 382 74 74 397 110 110 398 20 20 399 12 12 400 31 31 //

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