ACCESSION: MSBNK-BAFG-CSL2311109134
RECORD_TITLE: Betamethasone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-00dj-0970000000-f7527b94d9f2815c1c9b
PK$NUM_PEAK: 245
PK$PEAK: m/z int. rel.int.
  43.0292 1.7 37
  67.0614 1.6 35
  69.0395 0.9 20
  69.076 1.1 24
  77.0436 3.3 73
  79.059 3.6 80
  81.0744 1.7 37
  91.0571 10.3 230
  93.0725 5.8 129
  95.0539 1.2 26
  95.0876 6.3 140
  97.0675 1.1 24
  103.0546 1.3 29
  105.0721 10.4 232
  107.0508 2.1 46
  107.0867 10 223
  109.0649 1.5 33
  109.103 4.2 93
  111.082 1 22
  115.0554 3.7 82
  116.0634 1 22
  117.0703 4.3 96
  119.0864 13.8 308
  121.0655 21.9 489
  121.1015 3.7 82
  123.0807 3.5 78
  125.0598 1.5 33
  125.0971 0.9 20
  127.054 1.4 31
  128.0627 7.5 167
  129.0712 4.2 93
  130.0818 1 22
  131.0512 0.9 20
  131.0866 7.5 167
  132.0589 2.3 51
  133.0655 3.8 84
  133.1021 3 67
  135.0806 10.9 243
  137.0638 0.5 11
  137.0966 2 44
  141.0706 4.3 96
  142.0774 2.6 58
  142.0928 0.5 11
  143.0863 9.8 219
  144.0579 2.7 60
  144.0917 0.5 11
  145.0649 8.6 192
  145.101 4.9 109
  146.075 2.7 60
  147.0808 44.7 999
  149.0708 0.5 11
  149.0974 2 44
  151.0759 1.7 37
  152.0633 1 22
  153.0695 2.1 46
  154.0777 1.1 24
  155.0872 5.3 118
  156.0579 0.9 20
  156.0948 1.2 26
  157.0635 1.2 26
  157.1016 3.8 84
  158.0729 5.7 127
  159.081 16.1 359
  161.0662 0.6 13
  161.0967 8.8 196
  163.0755 1.2 26
  163.1128 0.6 13
  165.0705 3.3 73
  166.0769 1.6 35
  167.0866 3.3 73
  168.0599 0.6 13
  168.0936 1 22
  169.0653 2.7 60
  169.1021 2.4 53
  170.0736 1.8 40
  171.0811 24.8 554
  171.1182 0.7 15
  172.0876 1.8 40
  173.0965 10.6 236
  174.0873 0.5 11
  175.0729 0.6 13
  175.1123 1.3 29
  176.0708 0.5 11
  177.0925 0.5 11
  178.0782 3.4 75
  179.0873 6.9 154
  180.0954 2.1 46
  181.0647 2.5 55
  181.1033 2.3 51
  182.0716 2.3 51
  183.0801 3 67
  183.116 1.5 33
  184.0896 1.6 35
  185.0975 10.1 225
  186.106 0.5 11
  187.0756 3.6 80
  187.112 2 44
  189.0706 1.9 42
  189.0897 0.9 20
  189.1255 0.6 13
  190.0778 1.9 42
  191.0851 3.5 78
  192.0923 2.4 53
  193.1021 6.5 145
  194.0714 2 44
  194.1089 2.9 64
  195.081 6 134
  195.1199 2 44
  196.088 6.3 140
  196.1236 0.7 15
  197.0965 10.7 239
  197.1267 0.6 13
  198.1056 1.9 42
  199.07 0.9 20
  199.1117 3 67
  202.0791 1.6 35
  203.0869 2.8 62
  203.1113 0.5 11
  204.0944 3.9 87
  205.0623 0.6 13
  205.0998 3.6 80
  206.1084 2.3 51
  207.0807 2 44
  207.1172 3.5 78
  208.0872 7.6 169
  209.0959 10.9 243
  209.1316 1.7 37
  210.1039 6.9 154
  211.0742 0.9 20
  211.1107 7 156
  211.147 0.5 11
  212.1207 3.2 71
  213.129 4.2 93
  215.0834 1.9 42
  215.103 4 89
  216.0928 2.1 46
  217.0995 2.6 58
  218.0706 0.9 20
  218.1045 1.2 26
  219.0824 2.2 49
  219.1173 3.8 84
  220.0892 2.3 51
  220.1274 1.5 33
  221.0991 9.8 219
  221.1316 2.1 46
  222.1037 14.8 330
  222.1444 0.5 11
  223.1123 11.5 257
  224.1214 2.7 60
  225.0849 0.6 13
  225.1298 3.2 71
  227.0803 0.8 17
  227.1361 0.6 13
  228.0874 1.2 26
  229.1003 3.2 71
  230.1116 2.6 58
  231.0793 1.1 24
  231.1178 2.9 64
  232.0862 1.2 26
  232.1286 1.2 26
  233.0959 6.1 136
  233.136 1.5 33
  234.1026 4.9 109
  234.1343 0.7 15
  235.1104 10.2 227
  235.1466 1.8 40
  236.1184 2.4 53
  236.1551 1.8 40
  237.0894 0.8 17
  237.1258 8.8 196
  238.0985 0.6 13
  238.134 1.1 24
  239.1091 0.9 20
  239.1422 3.8 84
  240.1026 0.6 13
  241.0951 0.5 11
  241.1281 0.7 15
  242.1102 1 22
  243.1157 3.1 69
  244.0911 0.6 13
  244.1255 2.1 46
  245.0968 3 67
  245.1291 1.9 42
  246.102 3.6 80
  246.141 1.1 24
  247.1109 9.4 210
  248.1206 7.3 163
  249.0919 0.6 13
  249.1285 7.2 160
  249.1594 1 22
  250.1022 0.6 13
  250.1401 1.7 37
  251.1428 2.3 51
  251.1794 0.6 13
  252.1521 3.1 69
  253.0993 0.5 11
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  255.1234 0.8 17
  256.0841 0.7 15
  256.1213 0.7 15
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  257.1306 1.5 33
  258.1098 0.8 17
  258.1458 0.4 8
  259.1116 4 89
  259.1485 0.9 20
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  263.1777 0.5 11
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  265.1582 1.2 26
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  275.1158 1.1 24
  275.1415 2.6 58
  276.15 4 89
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  278.1298 0.5 11
  278.17 3.5 78
  279.1331 0.5 11
  279.1773 4.7 105
  281.1574 0.6 13
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  286.1333 2 44
  287.1472 0.7 15
  289.1227 1.5 33
  289.1657 0.9 20
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  291.1446 1.4 31
  291.1749 0.9 20
  294.1738 0.7 15
  295.1723 0.7 15
  301.1657 0.5 11
  304.1484 0.5 11
  306.1605 0.5 11
  307.1721 0.6 13
//