MassBank Record: WA000388



 Cortisone; LC-ESI-Q; MS; NEG; 60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA000388
RECORD_TITLE: Cortisone; LC-ESI-Q; MS; NEG; 60 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 NEGATIVE 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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-004i-0109000000-00374dda46648236f497 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 109 67 67 113 12 12 123 27 27 125 114 114 126 12 12 135 12 12 137 82 82 138 8 8 149 12 12 179 12 12 203 20 20 257 20 20 259 8 8 271 16 16 299 20 20 301 219 219 302 43 43 303 8 8 311 67 67 312 12 12 326 12 12 329 999 999 330 215 215 331 31 31 341 39 39 342 12 12 345 8 8 359 27 27 360 8 8 395 12 12 405 47 47 406 12 12 457 27 27 //