ACCESSION: MSBNK-BAFG-CSL2311095124
RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-004l-3900000000-51103ea6e7e89f04df2d
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  43.0305 1.1 48
  55.0268 0.8 35
  65.0444 2 88
  67.0602 2.2 96
  69.0749 0.4 17
  74.0227 0.4 17
  77.0434 17.5 770
  79.0579 9.5 418
  81.0738 2.8 123
  83.0526 1.4 61
  91.0578 22.7 999
  91.0842 0.7 30
  93.0731 4.2 184
  95.051 0.4 17
  95.0898 1.1 48
  97.0677 3.5 154
  102.0477 0.4 17
  103.0565 4.5 198
  104.066 0.9 39
  105.0725 14.2 624
  105.1011 0.4 17
  107.0505 2.5 110
  107.0874 1.9 83
  109.0672 0.8 35
  115.0562 9.6 422
  115.078 0.5 22
  116.0641 1.9 83
  117.0723 5.6 246
  119.0511 0.4 17
  119.0875 2.9 127
  120.0602 0.7 30
  121.0675 5.6 246
  121.1033 0.4 17
  123.0808 0.4 17
  127.0564 3.9 171
  128.0645 11.6 510
  129.0712 7.8 343
  129.1025 0.4 17
  130.0806 3 132
  131.0508 0.7 30
  131.0875 3.1 136
  132.0583 0.5 22
  133.0671 3.8 167
  133.1014 0.7 30
  135.0822 0.5 22
  141.0724 5.9 259
  142.081 2.4 105
  143.0887 2.4 105
  144.06 0.7 30
  145.0663 1.1 48
  145.1036 2 88
  146.0745 0.5 22
  147.0828 5.6 246
  148.0908 6.1 268
  152.0667 2 88
  153.072 4.1 180
  154.0795 1.5 66
  155.0878 3.2 140
  156.0937 0.7 30
  157.0695 1 44
  157.1046 0.8 35
  158.0756 0.5 22
  159.0817 0.8 35
  161.0987 0.8 35
  163.1168 1.7 74
  165.0725 6.4 281
  166.0801 2.2 96
  167.0899 2.5 110
  168.0954 0.7 30
  169.0696 0.7 30
  169.1031 1.7 74
  170.11 0.5 22
  171.0869 0.4 17
  172.09 0.4 17
  173.0988 0.6 26
  174.1078 0.7 30
  178.0805 2.7 118
  179.0889 3.1 136
  180.094 0.5 22
  181.0693 0.5 22
  181.1035 1.6 70
  182.1093 0.4 17
  183.0856 0.6 26
  183.1197 0.8 35
  185.0983 0.4 17
  189.0747 0.7 30
  190.0823 0.8 35
  191.0897 1.5 66
  192.0945 0.7 30
  193.1039 0.8 35
  194.0759 0.5 22
  194.1114 0.7 30
  195.0833 0.5 22
  195.1201 0.9 39
  199.1126 0.4 17
  202.0792 0.5 22
  203.0909 0.9 39
  204.0986 0.5 22
  205.1053 1.1 48
  206.1072 0.5 22
  207.0828 0.4 17
  211.1161 0.7 30
  217.101 0.5 22
  223.1141 0.5 22
  225.1315 1.2 52
  226.1373 0.7 30
  240.1501 0.5 22
  243.1421 1.2 52
//