ACCESSION: MSBNK-BAFG-CSL2311095126
RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-00or-7900000000-0260150f655bb61e49f9
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  43.0261 0.4 22
  65.0434 6 336
  75.027 0.5 28
  76.0364 0.4 22
  77.0435 17.8 999
  78.0504 1.3 72
  79.0569 1.9 106
  89.0412 1.9 106
  91.0574 8 448
  91.0824 0.8 44
  102.0492 2.4 134
  103.0555 1.8 101
  107.0495 0.7 39
  115.0567 11.3 634
  115.0829 0.4 22
  116.0639 0.4 22
  117.0735 0.5 28
  126.0485 1.2 67
  127.0568 2.7 151
  128.0642 6.6 370
  131.0521 0.6 33
  139.0592 1 56
  141.0734 1.1 61
  150.0483 1.2 67
  151.0579 1.5 84
  152.0649 3.9 218
  153.0714 0.5 28
  163.058 1.2 67
  164.0665 1 56
  165.0734 2.2 123
  176.064 0.8 44
  178.0812 0.8 44
  189.0724 1 56
//