MassBank Record: WA002454

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Prednisone; LC-ESI-Q; MS; POS; 90 V
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ACCESSION: WA002454
RECORD_TITLE: Prednisone; LC-ESI-Q; MS; POS; 90 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 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0aba-0930000000-ad9e986caa6cb2039130 PK$NUM_PEAK: 177 PK$PEAK: m/z int. rel.int. 101 12 12 103 161 161 105 999 999 106 20 20 107 415 415 108 16 16 109 184 184 111 82 82 115 306 306 116 94 94 117 380 380 118 82 82 119 552 552 121 756 756 122 55 55 123 63 63 125 20 20 127 39 39 128 423 423 129 290 290 130 51 51 131 521 521 132 235 235 133 333 333 134 27 27 135 196 196 136 16 16 137 31 31 139 24 24 141 208 208 142 82 82 143 239 239 144 161 161 145 439 439 146 153 153 147 768 768 148 59 59 149 24 24 151 12 12 152 35 35 153 118 118 154 43 43 155 149 149 156 31 31 157 157 157 158 223 223 159 545 545 160 67 67 161 392 392 162 47 47 163 43 43 165 141 141 166 78 78 167 118 118 168 51 51 169 200 200 170 55 55 171 654 654 172 86 86 173 239 239 174 24 24 175 27 27 177 16 16 178 106 106 179 231 231 180 67 67 181 266 266 182 129 129 183 188 188 184 82 82 185 165 165 186 51 51 187 125 125 188 27 27 189 59 59 190 43 43 191 90 90 192 67 67 193 137 137 194 129 129 195 294 294 196 180 180 197 270 270 198 67 67 199 94 94 200 20 20 201 27 27 202 43 43 203 67 67 204 43 43 205 110 110 206 67 67 207 215 215 208 215 215 209 298 298 210 129 129 211 184 184 212 78 78 213 71 71 215 74 74 216 35 35 217 55 55 218 47 47 219 125 125 220 94 94 221 266 266 222 337 337 223 251 251 224 94 94 225 141 141 226 35 35 227 63 63 228 16 16 229 43 43 230 24 24 231 59 59 232 47 47 233 118 118 234 98 98 235 172 172 236 59 59 237 200 200 238 78 78 239 145 145 240 31 31 241 27 27 242 16 16 243 16 16 244 16 16 245 55 55 246 39 39 247 102 102 248 94 94 249 180 180 250 43 43 251 51 51 252 16 16 253 67 67 254 20 20 255 31 31 257 20 20 259 27 27 260 24 24 261 47 47 262 43 43 263 86 86 264 39 39 265 125 125 266 27 27 267 47 47 268 12 12 269 12 12 272 16 16 275 24 24 277 51 51 279 16 16 281 27 27 282 12 12 283 12 12 287 16 16 293 16 16 295 24 24 297 12 12 305 16 16 313 16 16 323 24 24 340 12 12 341 35 35 359 78 78 360 16 16 376 39 39 381 333 333 382 59 59 397 118 118 398 16 16 399 16 16 400 12 12 //