MassBank Record: WA000377



 Cortisone; LC-ESI-Q; MS; POS; 75 V 
Mass Spectrum
Chemical Structure
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ACCESSION: WA000377
RECORD_TITLE: Cortisone; LC-ESI-Q; MS; POS; 75 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 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-03di-0923000000-e64b731ff4074056d3f8 PK$NUM_PEAK: 112 PK$PEAK: m/z int. rel.int. 105 251 251 107 204 204 109 51 51 111 16 16 115 8 8 117 43 43 119 98 98 121 400 400 123 71 71 125 8 8 129 27 27 131 67 67 133 78 78 135 149 149 137 20 20 139 27 27 141 8 8 143 59 59 145 168 168 147 114 114 148 31 31 151 12 12 153 8 8 155 27 27 157 51 51 159 71 71 161 67 67 163 627 627 164 71 71 165 16 16 167 8 8 169 47 47 171 67 67 173 51 51 175 27 27 177 12 12 179 12 12 181 35 35 183 51 51 184 20 20 185 47 47 187 35 35 189 35 35 191 16 16 193 16 16 195 31 31 196 8 8 197 43 43 199 39 39 200 8 8 201 20 20 203 20 20 205 12 12 206 8 8 207 24 24 209 35 35 211 35 35 213 20 20 215 12 12 217 12 12 219 8 8 221 20 20 223 35 35 224 8 8 225 39 39 226 12 12 227 20 20 229 8 8 233 8 8 234 8 8 235 12 12 236 8 8 237 20 20 239 31 31 241 35 35 242 16 16 243 24 24 247 8 8 249 16 16 251 12 12 255 20 20 256 8 8 257 24 24 258 39 39 259 8 8 261 12 12 263 8 8 265 35 35 266 8 8 267 47 47 269 16 16 279 16 16 281 8 8 283 27 27 284 20 20 285 24 24 289 8 8 297 8 8 299 24 24 300 8 8 301 27 27 307 12 12 313 16 16 325 20 20 343 43 43 344 8 8 361 999 999 362 235 235 363 35 35 383 86 86 384 20 20 399 12 12 //