ACCESSION: MSBNK-BAFG-CSL2311095138
RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Cortisone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.1937
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23
CH$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

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.396 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00or-6900000000-358f106430d3d808202d
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  53.0449 0.4 20
  65.0439 5.6 291
  67.0594 0.8 41
  77.0435 19.2 999
  78.0511 1.4 72
  79.0583 4 208
  81.0757 0.6 31
  83.0519 0.9 46
  89.0409 0.8 41
  91.0582 14.7 764
  93.0724 0.9 46
  97.068 1 52
  102.0499 0.9 46
  103.0564 2.7 140
  104.0637 0.8 41
  105.0715 2.9 150
  107.0507 1.2 62
  115.0565 14.4 749
  116.0634 1.1 57
  117.0741 1.5 78
  121.066 0.6 31
  126.0474 0.6 31
  127.0561 3.9 202
  128.065 11.6 603
  129.0718 2.4 124
  131.0508 0.8 41
  133.0702 1.1 57
  139.0548 0.5 26
  141.071 2.7 140
  143.0838 0.4 20
  144.0639 0.6 31
  147.0831 1.4 72
  151.0579 1.2 62
  152.0654 4.7 244
  153.0732 1.7 88
  155.0906 0.5 26
  163.0596 0.6 31
  164.0691 0.7 36
  165.072 5.4 280
  167.0882 0.6 31
  176.066 0.7 36
  177.0717 0.5 26
  178.0809 2.5 130
  179.0869 0.5 26
  189.0745 1.6 83
  202.0828 0.8 41
//