ACCESSION: MSBNK-BAFG-CSL2311109126
RECORD_TITLE: Betamethasone; LC-ESI-QTOF; MS2; 40 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$NAME: Betamethasone
CH$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-/m0/s1
CH$LINK: CAS 378-44-9
CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 9.016 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$SPLASH: splash10-076s-0791000000-3d037632c8c7c3e006a2
PK$NUM_PEAK: 266
PK$PEAK: m/z int. rel.int.
  43.0292 0.6 17
  43.0376 0.5 14
  67.0609 1.1 32
  69.0384 0.4 11
  69.0766 0.6 17
  77.0437 1.5 43
  79.0587 1.8 52
  81.0727 1.3 37
  83.0519 0.7 20
  91.0576 6.9 201
  93.0729 3.4 99
  95.0528 0.9 26
  95.0882 5 146
  97.0682 1.1 32
  103.0534 0.5 14
  105.0707 6.4 186
  107.0519 0.8 23
  107.0872 6.7 195
  109.0676 1.4 40
  109.1027 3.6 105
  111.081 1 29
  115.0562 1.7 49
  117.0707 1.9 55
  119.0563 0.5 14
  119.0878 8.6 251
  121.0658 13.4 391
  121.1029 3.5 102
  123.0817 3.7 108
  125.0603 1.9 55
  125.097 1.2 35
  128.0625 3.7 108
  129.0704 2 58
  130.0808 0.5 14
  131.0528 0.7 20
  131.0865 4.9 143
  132.0562 1 29
  133.0673 2.5 73
  133.1034 2.4 70
  135.0813 10.7 312
  135.1164 0.5 14
  137.0615 1.1 32
  137.097 2.7 78
  139.0764 0.4 11
  141.0719 3.1 90
  142.0788 1.3 37
  143.0871 4.9 143
  144.0569 1.1 32
  145.0652 4 116
  145.1024 3.4 99
  146.0723 0.9 26
  147.0811 34.2 999
  149.0974 3.7 108
  151.0753 2.5 73
  151.1151 0.7 20
  152.0605 0.7 20
  153.0689 0.8 23
  153.0923 3.6 105
  154.0814 0.8 23
  155.0831 2.8 81
  156.0946 0.8 23
  157.066 0.8 23
  157.102 2.1 61
  158.0726 3 87
  159.0811 12 350
  159.1142 0.5 14
  160.0876 0.8 23
  161.0612 1 29
  161.0966 7.6 221
  163.0748 1.3 37
  165.0729 2 58
  166.0781 0.8 23
  167.0853 1.5 43
  167.1045 1.6 46
  168.0948 0.5 14
  169.0669 1.7 49
  169.1048 1.9 55
  170.0728 0.8 23
  171.0812 21.2 619
  171.1169 1.4 40
  172.0881 1.1 32
  173.0965 11.9 347
  175.0798 0.6 17
  175.1129 0.7 20
  177.0918 1.7 49
  177.1118 0.4 11
  178.0807 2 58
  179.0857 3.7 108
  179.1123 0.6 17
  180.0956 0.7 20
  181.0641 2.1 61
  181.1033 1.6 46
  182.0718 1.4 40
  183.0819 2.2 64
  183.1189 1.3 37
  184.0886 1.3 37
  185.0966 10.6 309
  186.1048 0.7 20
  187.0741 4 116
  187.1133 2.6 75
  189.0705 1 29
  189.0922 1.2 35
  190.0788 1 29
  191.0886 1.7 49
  192.0936 1.5 43
  193.1043 3.7 108
  194.0707 1 29
  194.1081 0.9 26
  195.0825 2.7 78
  195.1173 2.1 61
  196.0874 3.9 113
  197.0968 7.6 221
  197.1331 0.9 26
  198.1001 1.1 32
  199.0762 0.9 26
  199.1128 3.8 110
  201.0927 0.5 14
  201.1301 0.6 17
  202.0769 1.2 35
  203.0864 1.3 37
  203.1081 0.7 20
  204.0925 1.8 52
  205.1005 1.9 55
  206.1097 0.9 26
  207.0822 1.2 35
  207.1161 1.3 37
  208.086 3.3 96
  209.0947 8.3 242
  209.131 1.5 43
  210.1058 3 87
  211.0725 0.5 14
  211.1117 11.5 335
  212.0833 0.5 14
  212.1185 2.3 67
  213.0866 0.4 11
  213.098 0.5 14
  213.1262 5 146
  215.1083 8.4 245
  216.0979 1 29
  217.102 1.7 49
  218.1048 0.5 14
  219.0785 1.3 37
  219.1177 2.8 81
  220.0897 1 29
  220.1258 0.9 26
  221.0946 7.3 213
  221.1351 1.8 52
  222.1041 9.9 289
  223.112 11.3 330
  224.0825 0.6 17
  224.1188 2.2 64
  225.0914 0.8 23
  225.1279 4.7 137
  227.1011 0.9 26
  227.1436 1.7 49
  228.0889 0.8 23
  229.1016 1.7 49
  230.1051 1.2 35
  231.0792 0.8 23
  231.1163 1.5 43
  232.0887 1.1 32
  232.1221 1.1 32
  233.0955 2.2 64
  233.1315 1.6 46
  234.1068 2.7 78
  234.1444 0.7 20
  235.0728 0.6 17
  235.1116 11.3 330
  235.1515 1.8 52
  236.1212 1.6 46
  236.1557 1.3 37
  237.0822 1 29
  237.1285 14 408
  237.1645 1 29
  238.1329 0.7 20
  239.1086 2.3 67
  239.1443 7.6 221
  240.1194 0.5 14
  241.1185 1.1 32
  241.1534 0.5 14
  242.1083 0.6 17
  243.1145 2.7 78
  244.0822 0.4 11
  244.1262 1.2 35
  245.0971 2 58
  245.1325 1.5 43
  246.1056 2.1 61
  246.1462 0.6 17
  247.1116 4.3 125
  247.155 0.5 14
  248.1186 4.6 134
  249.1289 7.2 210
  249.1658 1 29
  250.0924 0.6 17
  250.1343 1.5 43
  251.1067 0.9 26
  251.1438 2.9 84
  251.1759 0.8 23
  252.1538 2.3 67
  253.1237 3.1 90
  253.1587 4.4 128
  255.1377 1.9 55
  256.1249 0.6 17
  257.1165 0.5 14
  257.1333 0.9 26
  258.1066 0.6 17
  258.1449 0.9 26
  259.1127 3.3 96
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  260.1176 2 58
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  261.1705 0.6 17
  262.1002 0.5 14
  262.1364 6.2 181
  263.1059 0.6 17
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  263.1808 0.8 23
  264.1503 2.3 67
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  267.1744 1.2 35
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  273.163 0.7 20
  274.135 2.6 75
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  277.1599 11.3 330
  278.1317 0.5 14
  278.1645 7.4 216
  279.1382 1 29
  279.1748 25.9 756
  281.1526 1.9 55
  281.1895 1.2 35
  285.1212 0.7 20
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  290.1302 0.9 26
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  295.1686 3.5 102
  295.1883 0.6 17
  296.1774 0.8 23
  297.1858 2.2 64
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  306.1544 1.2 35
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  319.1709 9.7 283
  325.1821 1.5 43
  327.1984 0.8 23
  337.1809 8.3 242
  345.1858 1 29
  355.1915 13 379
  357.1847 0.4 11
  373.2029 1.4 40
//