ACCESSION: MSBNK-BAFG-CSL2311095134
RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004l-5900000000-254cb7334cfb37e50382
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  43.0256 0.6 29
  55.027 0.7 33
  65.0444 3.8 184
  67.0581 0.8 38
  77.044 20.1 974
  77.0647 1 48
  78.0508 0.8 38
  79.0593 6.9 334
  81.0757 1.2 58
  83.054 1.4 67
  89.0426 0.8 38
  91.0583 20.6 999
  91.0881 1.2 58
  93.0729 1.8 87
  94.0464 0.6 29
  95.0518 0.4 19
  97.0683 1.5 72
  102.0487 1 48
  103.0568 3.1 150
  104.0654 1.1 53
  105.0725 7.6 368
  105.095 0.6 29
  107.0519 1.9 92
  107.0883 0.6 29
  109.0676 0.4 19
  115.0572 14.6 708
  116.0652 1.9 92
  117.0728 2.8 135
  119.0518 0.4 19
  119.0885 1.3 63
  121.0662 1.3 63
  127.0564 3.8 184
  128.0651 12.6 611
  129.0722 5.6 271
  130.0805 1 48
  131.0512 1.2 58
  131.0856 1.1 53
  132.0636 0.8 38
  133.0672 2.4 116
  139.0582 0.6 29
  141.0729 5.7 276
  142.0803 1.4 67
  143.0908 1.1 53
  146.0741 0.4 19
  147.0837 4.2 203
  148.0907 1.3 63
  151.0577 0.9 43
  152.065 4.1 198
  153.0731 3.9 189
  154.081 1.4 67
  155.0882 1.6 77
  164.0637 0.6 29
  165.0738 7 339
  166.0825 1.1 53
  167.0883 1.3 63
  169.1021 0.7 33
  176.0635 0.5 24
  177.0743 0.6 29
  178.0809 3.7 179
  179.0901 1.1 53
  189.0736 1.3 63
  190.0813 0.6 29
  191.0892 0.7 33
  193.1078 0.7 33
  202.0805 0.8 38
  203.0904 0.7 33
  215.0912 0.5 24
//