ACCESSION: MSBNK-BAFG-CSL2311095133
RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-05bf-2910000000-e810075b9a1a2bc9807a
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
  43.0293 0.9 44
  55.0245 0.9 44
  55.0604 0.7 34
  65.0427 0.5 24
  67.0608 2.1 104
  69.0766 0.7 34
  71.0579 0.4 19
  77.0438 9.1 452
  78.054 0.6 29
  79.0587 9.6 477
  81.038 0.6 29
  81.0745 3.7 183
  83.0535 5 248
  89.0432 0.4 19
  91.0582 17.5 869
  93.0738 12.3 611
  95.05 0.5 24
  95.0889 2 99
  97.0681 6.7 333
  103.0562 2.2 109
  105.073 20.1 999
  107.0523 2.5 124
  107.0699 0.6 29
  107.088 7.9 392
  109.0697 1.2 59
  115.0567 4.7 233
  116.0644 1.3 64
  116.0964 0.5 24
  117.0734 7.5 372
  117.0973 0.5 24
  119.0524 0.5 24
  119.0879 8.9 442
  120.0649 0.5 24
  121.0676 15.3 760
  121.1036 2.3 114
  123.0828 2.1 104
  127.0564 1.4 69
  128.0652 4.8 238
  129.0728 6 298
  130.0797 3.8 188
  131.0516 0.4 19
  131.0876 5.4 268
  132.0597 0.7 34
  133.0674 2.7 134
  133.1044 2.3 114
  135.0845 1.8 89
  135.1198 1 49
  141.0738 4.3 213
  142.0805 3.5 173
  143.0886 6.3 313
  144.061 0.8 39
  144.096 0.9 44
  145.0683 1.7 84
  145.104 7.3 362
  145.131 0.4 19
  146.0755 1.1 54
  147.0832 4.5 223
  147.1195 0.7 34
  148.0911 9.6 477
  149.0995 1 49
  152.0639 0.5 24
  153.0722 2 99
  154.0809 0.8 39
  155.0891 4.5 223
  156.0962 1.2 59
  157.0661 0.5 24
  157.1036 2.7 134
  158.075 1.2 59
  159.0831 2.1 104
  159.1205 1.7 84
  161.0991 2 99
  162.1109 0.5 24
  163.1155 12.6 626
  165.0722 3 149
  166.0826 1.2 59
  167.0897 3.8 188
  168.0958 1.4 69
  169.1036 4.3 213
  170.111 1.2 59
  171.0825 0.6 29
  171.1202 2.1 104
  173.1033 1.3 64
  173.1379 0.5 24
  174.1054 2.1 104
  175.112 0.9 44
  178.0843 1.3 64
  179.0888 2.1 104
  180.0994 1.7 84
  181.1048 3.4 168
  182.1121 1.1 54
  183.0824 1.1 54
  183.1201 2.7 134
  184.0923 0.5 24
  184.127 0.4 19
  185.0992 1.3 64
  185.1351 1.4 69
  187.1166 0.5 24
  189.1309 0.5 24
  190.0806 0.6 29
  191.0898 1.4 69
  192.0976 1 49
  193.1061 1.4 69
  194.1122 0.9 44
  195.0832 0.9 44
  195.1199 2.2 109
  196.0975 0.4 19
  196.1287 0.6 29
  196.1677 0.4 19
  197.1021 0.5 24
  197.1363 1.3 64
  198.1087 0.4 19
  199.1171 1 49
  199.1538 0.6 29
  201.1323 0.5 24
  203.0897 1 49
  204.0977 0.9 44
  205.1038 1.1 54
  206.1137 1.5 74
  207.085 0.7 34
  207.12 1.6 79
  208.0908 0.5 24
  208.1276 0.5 24
  209.0998 1.2 59
  209.1378 1.6 79
  210.107 1 49
  211.117 1 49
  211.1518 0.6 29
  212.1212 0.4 19
  213.1296 0.5 24
  215.1449 0.7 34
  217.1062 0.9 44
  219.12 0.5 24
  223.1187 0.7 34
  223.1575 0.5 24
  224.1275 0.7 34
  225.1303 2.2 109
  226.1394 1.6 79
  227.1486 1.6 79
  237.1314 0.5 24
  239.1517 0.5 24
  240.1579 0.6 29
  241.1639 2 99
  242.1326 0.6 29
  243.141 5.7 283
  253.1618 0.4 19
  255.1781 0.9 44
  258.1672 2.9 144
  269.1604 1.9 94
//