ACCESSION: MSBNK-BAFG-CSL2311095136
RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-00or-7900000000-508d5005da95f4f3f791
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  43.0284 0.6 33
  55.0598 0.8 44
  65.0444 3.5 195
  67.0586 0.8 44
  74.022 0.4 22
  75.026 0.6 33
  76.0373 0.7 39
  77.0439 17.9 999
  77.0724 1 55
  78.0506 2.1 117
  79.0585 3.4 189
  81.076 0.4 22
  89.0437 1.7 94
  91.058 11.4 636
  91.0809 0.6 33
  91.0928 0.5 27
  97.0648 0.4 22
  102.0494 1.7 94
  103.058 2.4 133
  105.0721 1.3 72
  107.0516 0.5 27
  115.0564 14.4 803
  116.067 0.8 44
  117.0817 0.4 22
  126.0502 0.9 50
  127.0567 3.8 212
  128.0645 8.3 463
  129.0733 1.2 66
  131.0539 0.9 50
  133.0734 0.5 27
  139.0583 1.2 66
  141.0745 1.7 94
  147.0817 0.4 22
  150.0505 0.6 33
  151.06 1.5 83
  152.0643 4.9 273
  153.0723 0.7 39
  163.0592 1.1 61
  164.0646 1.1 61
  165.0734 3.7 206
  176.0648 1.6 89
  178.0817 0.9 50
  189.0731 1.1 61
  202.0788 0.5 27
//