ACCESSION: MSBNK-BAFG-CSL2311095137
RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-00or-6900000000-f4596f3f393b8f997851
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  43.0268 1 53
  55.0246 0.7 37
  65.0455 4.4 233
  67.0608 0.6 31
  76.0368 0.4 21
  77.0436 18.8 999
  78.0512 0.9 47
  79.0586 3.1 164
  83.0519 0.6 31
  89.0428 1.4 74
  91.0578 12.8 680
  94.0453 0.5 26
  102.0492 1.6 85
  103.056 2.3 122
  104.0646 0.4 21
  105.0717 2.1 111
  107.0536 1 53
  115.0566 14.4 765
  116.0654 0.7 37
  117.0715 1.2 63
  126.0497 1 53
  127.0558 5.3 281
  128.0647 9.7 515
  129.071 1.3 69
  131.0516 0.9 47
  139.0576 0.9 47
  141.0727 2.6 138
  147.0842 1.3 69
  151.0587 1.7 90
  152.0635 5.5 292
  153.0739 1.9 100
  155.0865 0.5 26
  163.0584 0.5 26
  164.0662 0.9 47
  165.0729 4.9 260
  176.0646 0.7 37
  177.0745 0.6 31
  178.0805 1.5 79
  189.0741 1.4 74
//