MassBank Record: WA000375



 Cortisone; LC-ESI-Q; MS; POS; 45 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA000375
RECORD_TITLE: Cortisone; LC-ESI-Q; MS; POS; 45 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 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-03di-0209000000-0cf8261d1d6cc97ec646 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 107 8 8 121 35 35 123 8 8 133 8 8 135 12 12 137 8 8 139 12 12 141 12 12 145 12 12 147 16 16 159 8 8 161 8 8 163 188 188 164 24 24 171 8 8 173 8 8 189 8 8 199 8 8 223 8 8 225 8 8 237 8 8 239 8 8 241 8 8 247 8 8 257 8 8 265 12 12 267 20 20 279 8 8 283 16 16 284 8 8 285 12 12 297 8 8 299 12 12 301 16 16 307 12 12 313 16 16 325 20 20 343 27 27 344 8 8 361 999 999 362 243 243 363 43 43 378 16 16 383 31 31 384 8 8 399 8 8 //