ACCESSION: MSBNK-Waters-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: 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 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
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//