ACCESSION: MSBNK-BAFG-CSL2311095132
RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-004l-3900000000-d7dfe3b7d9c501ea8e31
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  43.0274 0.6 26
  55.0247 0.5 22
  65.0455 1.8 79
  67.0598 2.6 115
  69.0766 0.5 22
  77.0436 14.2 630
  78.0508 0.5 22
  79.0583 9.1 404
  81.0734 2.9 128
  83.0525 4.1 182
  83.0817 0.4 17
  91.0581 22.5 999
  91.0859 0.7 31
  93.0736 7.4 328
  95.0514 0.6 26
  95.0882 1.3 57
  97.0678 5.5 244
  103.0567 2.9 128
  104.0639 0.9 39
  105.0726 17 754
  105.1043 0.5 22
  107.052 3 133
  107.0879 3.8 168
  109.0673 1.3 57
  115.0569 6.8 301
  116.0646 2.9 128
  117.0719 6.5 288
  117.0939 0.5 22
  119.0514 0.4 17
  119.0873 6.1 270
  121.0673 9.9 439
  121.1034 1.1 48
  123.0828 1.1 48
  127.0554 2.7 119
  128.0643 9 399
  129.0717 6.8 301
  129.093 0.5 22
  130.0809 4.4 195
  131.0507 0.6 26
  131.0883 3.8 168
  132.0589 0.5 22
  133.0678 3.5 155
  133.103 1.1 48
  135.0827 1.1 48
  141.0713 4.6 204
  142.08 3.3 146
  143.0875 3.2 142
  144.0572 0.6 26
  144.0955 0.6 26
  145.0674 1.6 71
  145.1037 2.5 111
  145.1174 0.7 31
  146.0753 0.7 31
  146.0891 0.5 22
  147.082 6.2 275
  148.0909 8.8 390
  152.0638 1 44
  153.0723 3.5 155
  154.0813 2.1 93
  155.0877 3.6 159
  156.0956 1.1 48
  157.0676 0.9 39
  157.1034 1.7 75
  158.0738 0.8 35
  159.0825 1.7 75
  159.1195 0.6 26
  161.0986 1.5 66
  163.1147 3.6 159
  163.1385 0.4 17
  165.0737 5.1 226
  166.0795 2.1 93
  167.0882 3.1 137
  168.0958 1.4 62
  169.1056 1.9 84
  170.0769 0.8 35
  170.1111 0.4 17
  171.0847 0.9 39
  171.1211 0.9 39
  172.0903 0.5 22
  173.0973 0.5 22
  174.1066 1.4 62
  178.0795 2.2 97
  179.0886 3.4 150
  180.0972 1.8 79
  181.0692 0.6 26
  181.1055 1.9 84
  182.0748 0.4 17
  183.0847 0.7 31
  183.1211 1.1 48
  185.0996 0.7 31
  185.1358 1 44
  189.0688 1.1 48
  190.0786 1 44
  191.0884 1.8 79
  192.0943 1 44
  193.1026 1.5 66
  195.0856 0.7 31
  195.123 1.3 57
  196.0952 0.5 22
  197.1027 0.5 22
  199.1136 0.5 22
  203.0898 0.8 35
  204.0968 0.5 22
  205.1026 0.8 35
  206.1127 0.5 22
  207.1196 1 44
  209.1014 0.9 39
  209.1361 0.7 31
  210.1112 0.5 22
  211.1183 0.9 39
  215.0902 0.6 26
  217.1071 0.6 26
  219.0888 0.5 22
  225.1316 2.1 93
  226.136 0.9 39
  227.1476 1 44
  241.1591 0.6 26
  243.1427 3.1 137
  269.1568 0.7 31
//