MassBank Record: WA000378



 Cortisone; LC-ESI-Q; MS; POS; 90 V 
Mass Spectrum
Chemical Structure
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ACCESSION: WA000378
RECORD_TITLE: Cortisone; LC-ESI-Q; MS; POS; 90 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$NAME: Cortisone CH$COMPOUND_CLASS: N/A CH$FORMULA: C21H28O5 CH$EXACT_MASS: 360.19367 CH$SMILES: OCC(=O)C(O)(C4)C(C)(C3)C([H])(C4)C([H])(C1)C([H])(C(=O)3)C(C)(C2)C(=CC(=O)C2)C1 CH$IUPAC: InChI=1S/C21H28O5/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/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-06-5
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 13.760 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 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-08fr-0922000000-b34c330d087c5096a942 PK$NUM_PEAK: 149 PK$PEAK: m/z int. rel.int. 103 39 39 105 705 705 107 400 400 108 71 71 109 74 74 111 16 16 113 8 8 115 35 35 117 133 133 119 212 212 121 748 748 122 16 16 123 106 106 124 8 8 125 8 8 128 39 39 129 74 74 130 47 47 131 153 153 133 137 137 135 204 204 137 31 31 139 47 47 141 27 27 142 24 24 143 106 106 144 8 8 145 290 290 147 153 153 148 71 71 149 47 47 151 16 16 153 24 24 154 8 8 155 39 39 156 16 16 157 63 63 159 114 114 161 118 118 163 999 999 164 121 121 165 35 35 166 8 8 167 31 31 168 16 16 169 55 55 170 8 8 171 90 90 172 8 8 173 74 74 174 12 12 175 47 47 177 12 12 178 12 12 179 27 27 180 24 24 181 43 43 183 74 74 184 31 31 185 67 67 186 16 16 187 55 55 189 59 59 191 20 20 192 16 16 193 24 24 194 12 12 195 55 55 196 8 8 197 78 78 199 67 67 200 20 20 201 24 24 203 24 24 205 20 20 206 12 12 207 31 31 208 12 12 209 55 55 211 35 35 213 39 39 214 8 8 215 24 24 216 8 8 217 16 16 218 8 8 219 20 20 221 24 24 223 59 59 225 55 55 226 16 16 227 35 35 228 12 12 229 12 12 232 8 8 233 16 16 235 20 20 236 8 8 237 35 35 239 55 55 241 74 74 242 12 12 243 51 51 244 8 8 247 20 20 249 24 24 251 16 16 252 8 8 253 12 12 255 31 31 257 20 20 258 67 67 259 16 16 261 12 12 263 12 12 265 51 51 266 8 8 267 51 51 268 12 12 269 24 24 270 12 12 271 8 8 279 20 20 281 8 8 283 55 55 284 27 27 285 31 31 288 8 8 295 20 20 297 16 16 299 39 39 301 35 35 302 8 8 303 8 8 307 20 20 313 16 16 315 8 8 325 27 27 342 8 8 343 55 55 344 16 16 361 854 854 362 192 192 363 31 31 378 16 16 383 137 137 384 27 27 385 8 8 399 12 12 //