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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)

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: CC BY-NC

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$LINK: CAS 53-06-5
CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N
CH$LINK: COMPTOX DTXSID5022857

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 13.760 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 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
//

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