ACCESSION: MSBNK-BAFG-CSL2311095127
RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-004l-4900000000-ddcb90d1a88ecc99c26c
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  43.0273 0.7 27
  55.0246 0.8 31
  55.0604 1.3 50
  65.0438 3.4 133
  67.06 2.1 82
  69.0754 0.5 19
  77.0434 21.9 857
  78.051 1.2 47
  79.0576 10.1 395
  81.074 2.4 94
  83.053 1.9 74
  91.0582 25.5 999
  93.0727 3.5 137
  95.0871 0.6 23
  97.0675 2.1 82
  102.0491 0.7 27
  103.0554 5.1 199
  104.0634 1.5 58
  105.0725 12.1 474
  107.0514 2.4 94
  107.0881 0.9 35
  109.0662 0.5 19
  115.0561 13.2 517
  116.0634 2.6 101
  116.0878 0.4 15
  117.0711 4.9 191
  119.0883 1.6 62
  121.0668 3.7 144
  126.0492 0.6 23
  127.0564 4.1 160
  128.0642 14.1 552
  129.0717 8 313
  130.0792 2.1 82
  131.0522 1.1 43
  131.0878 1.2 47
  132.0588 0.7 27
  133.0672 3.2 125
  141.0717 7.3 285
  142.08 2 78
  143.0889 1.5 58
  144.0577 0.7 27
  144.0648 0.4 15
  144.096 0.4 15
  145.0663 1.2 47
  145.1036 0.8 31
  146.0795 0.6 23
  147.0837 5.4 211
  148.09 3.4 133
  151.0589 1.1 43
  152.0651 4.6 180
  153.0725 5.9 231
  154.0799 1.5 58
  155.0632 0.7 27
  155.0868 2 78
  157.0691 0.5 19
  157.1051 0.4 15
  159.0822 1.2 47
  163.1158 0.5 19
  164.0687 0.6 23
  165.0721 8.2 321
  166.0804 1.8 70
  167.0885 2 78
  168.096 0.6 23
  169.0652 0.4 15
  169.1028 0.8 31
  174.1079 0.9 35
  177.071 0.6 23
  178.0806 3.3 129
  179.0889 2.5 97
  180.0964 0.5 19
  181.1038 0.5 19
  189.0723 1.3 50
  190.078 0.8 31
  191.0888 1.8 70
  192.0964 0.6 23
  193.1057 0.6 23
  202.0805 1.3 50
  209.0978 0.4 15
  226.1432 0.6 23
//