ACCESSION: MSBNK-BAFG-CSL2311109915
RECORD_TITLE: Dexamethasone; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
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$NAME: Dexamethasone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₂H₂₉FO₅
CH$EXACT_MASS: 392.1999
CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
CH$LINK: CAS 50-02-2
CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-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 9.089 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 393.2072
MS$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$SPLASH: splash10-00di-1950000000-f0bc8f26ec732e8f8471
PK$NUM_PEAK: 236
PK$PEAK: m/z int. rel.int.
  43.0295 2.5 72
  55.0341 0.4 11
  65.0457 1 28
  67.0595 4.5 129
  69.0393 1 28
  69.0764 1.1 31
  71.0205 0.7 20
  77.0428 8 230
  79.0591 6.4 184
  81.0411 0.4 11
  81.0742 2.6 75
  83.0535 0.7 20
  91.0581 22.8 658
  93.0731 7.7 222
  95.0526 1.7 49
  95.0889 5.1 147
  97.0692 0.9 25
  99.0477 0.4 11
  102.0508 0.4 11
  103.0564 2.7 77
  104.0639 0.7 20
  105.0728 16.7 482
  107.0517 3.1 89
  107.0885 8.9 256
  109.0471 0.4 11
  109.0672 1.5 43
  109.1024 2 57
  111.0833 1.4 40
  115.0569 9.2 265
  116.0651 2 57
  117.0724 7.7 222
  119.0492 0.5 14
  119.0547 0.4 11
  119.088 17.9 516
  121.0662 29.6 854
  121.1037 2 57
  123.082 2 57
  125.0623 1.4 40
  125.1001 0.6 17
  127.0556 3.4 98
  128.0639 15 433
  129.071 8.4 242
  130.0785 1.7 49
  131.0512 2.9 83
  131.0876 6.9 199
  132.0572 6.9 199
  133.0653 2.8 80
  133.103 3.2 92
  134.076 0.5 14
  135.0818 7.5 216
  137.0631 0.5 14
  137.0911 0.5 14
  139.0528 0.7 20
  141.071 9.9 285
  142.0795 6.2 179
  143.0866 11.1 320
  144.0556 4.7 135
  144.0922 0.9 25
  145.0662 11 317
  145.1025 4 115
  146.0726 4.2 121
  147.0812 34.6 999
  149.0968 1.5 43
  151.0759 0.7 20
  152.064 2.4 69
  153.0706 3.9 112
  154.078 2.2 63
  155.054 1 28
  155.0853 8.2 236
  156.0557 1.8 51
  156.0963 2 57
  157.0653 2.8 80
  157.1029 3 86
  158.0732 10.6 306
  159.0814 14.3 412
  159.1167 1.1 31
  160.0902 1.3 37
  161.0717 0.6 17
  161.0968 5.2 150
  163.075 1.3 37
  164.062 0.4 11
  165.0696 8.2 236
  166.0777 3.1 89
  167.0854 4.1 118
  168.0548 1.4 40
  168.093 1.3 37
  169.0666 3.8 109
  169.1018 2.6 75
  170.074 2.7 77
  171.0813 20.1 580
  171.1203 0.4 11
  172.0911 2.8 80
  173.0959 6.2 179
  175.1115 0.5 14
  176.0571 0.5 14
  177.0649 0.9 25
  178.0776 9.6 277
  179.086 16.2 467
  180.0935 3.7 106
  181.0657 5.3 153
  181.0999 3.5 101
  182.0721 4.4 127
  182.1081 0.7 20
  183.0816 5.7 164
  183.1166 0.9 25
  184.0897 1.6 46
  185.0962 6.4 184
  186.1024 0.6 17
  187.0734 0.7 20
  187.1101 0.9 25
  189.0701 7.8 225
  190.0776 4.4 127
  191.0853 7 202
  192.0929 6.6 190
  193.0651 0.4 11
  193.1009 7.1 204
  194.0737 2.7 77
  194.1091 5.2 150
  195.0806 12 346
  195.116 2.6 75
  196.0871 7.7 222
  197.0957 9 259
  198.1038 2 57
  199.1102 1.5 43
  201.0889 0.5 14
  202.0779 4.4 127
  203.0846 8.2 236
  204.0939 7.1 204
  205.0664 1.6 46
  205.1013 6.1 176
  206.0753 1.1 31
  206.1118 3.3 95
  207.0807 8.2 236
  207.1158 3.3 95
  208.0868 12 346
  209.0962 14.5 418
  209.1316 2.1 60
  210.068 0.5 14
  210.1023 6 173
  211.0766 0.7 20
  211.1101 3.9 112
  212.1099 0.7 20
  212.1251 0.7 20
  213.087 1.1 31
  213.1294 0.9 25
  215.0818 4.4 127
  216.0929 2.5 72
  217.0996 3.9 112
  218.0701 1.8 51
  218.1074 1.9 54
  219.0828 6.8 196
  219.1155 4.6 132
  220.0899 4.5 129
  220.1218 1.6 46
  221.0955 11.9 343
  221.1285 1.4 40
  222.1025 22.6 652
  223.1101 8.2 236
  224.0812 0.8 23
  224.1185 2.7 77
  225.0916 0.8 23
  225.1254 1.6 46
  226.0813 0.6 17
  226.0972 0.5 14
  227.0898 1.2 34
  228.094 2.5 72
  229.1017 5.5 158
  230.1081 2.7 77
  231.0739 0.9 25
  231.0861 1.9 54
  231.1142 3.5 101
  232.0908 4 115
  232.123 0.9 25
  233.0949 8.3 239
  233.1298 1.2 34
  234.1008 4.3 124
  235.1089 9.7 280
  235.1486 0.8 23
  236.1195 2.1 60
  237.1271 6.5 187
  238.0988 0.8 23
  238.1313 0.8 23
  239.1411 1.4 40
  240.0912 0.5 14
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  242.1089 1.3 37
  243.1162 4.5 129
  244.0843 1.9 54
  244.1279 0.8 23
  245.096 6.1 176
  245.1296 1.6 46
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  246.1488 0.8 23
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  247.1445 1 28
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  251.1419 0.8 23
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  252.1477 0.8 23
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  255.1145 0.5 14
  256.0873 0.7 20
  256.1215 0.6 17
  257.0862 0.4 11
  257.1374 0.8 23
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  262.132 3.6 103
  263.1417 8.1 233
  264.1473 0.6 17
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  272.1163 1.1 31
  273.1243 1.2 34
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  275.1459 1 28
  276.1211 0.5 14
  276.1449 0.8 23
  277.1157 0.5 14
  277.1518 1 28
  285.1226 1.1 31
  286.1378 1.4 40
  287.1461 0.7 20
  289.1233 0.8 23
  301.1541 0.5 14
//