ACCESSION: MSBNK-BAFG-CSL2311095135
RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-004l-5900000000-b4caf4a46f0d50bddcba
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  43.0286 0.8 37
  53.0442 0.5 23
  65.0438 4.3 198
  67.0588 1 46
  77.0437 21.6 999
  77.0792 0.9 41
  78.0513 1 46
  79.0589 5.8 268
  81.0735 0.8 37
  83.0524 1 46
  89.0447 1 46
  91.0585 18.7 864
  93.0738 1 46
  94.0482 0.5 23
  97.0674 0.6 27
  102.0491 1.4 64
  103.0576 4.1 189
  104.0638 0.9 41
  105.0724 5.1 235
  107.0509 1.9 87
  115.0565 14.3 661
  116.0656 1.5 69
  117.0729 2.9 134
  119.0541 0.8 37
  119.0874 1.3 60
  121.067 0.7 32
  126.0493 0.7 32
  127.0565 3.5 161
  128.0644 13.8 638
  129.0729 4.4 203
  130.0797 1 46
  131.0515 1.4 64
  131.0885 1 46
  133.0665 1.1 50
  139.0556 0.8 37
  141.073 4.5 208
  142.0828 0.8 37
  145.0667 0.6 27
  147.0827 3.6 166
  151.058 1 46
  152.0649 5.5 254
  153.0734 2.8 129
  154.0846 0.4 18
  155.0927 0.7 32
  164.0629 1.1 50
  165.0731 7.1 328
  166.0805 0.8 37
  167.0882 1.3 60
  176.066 0.8 37
  178.0804 3.3 152
  179.0893 1.1 50
  181.0707 0.6 27
  181.1057 0.4 18
  189.0736 1.8 83
  190.0808 0.4 18
  191.0873 1.1 50
  202.0813 0.8 37
//