ACCESSION: MSBNK-BAFG-CSL2311109127
RECORD_TITLE: Betamethasone; 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$NAME: Betamethasone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 9.016 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$SPLASH: splash10-05i4-1950000000-0484406ce83f5c38e92e
PK$NUM_PEAK: 213
PK$PEAK: m/z int. rel.int.
  43.0291 1.9 86
  65.0434 0.7 31
  67.0611 3.3 150
  69.0768 0.7 31
  77.0432 5.2 237
  79.0593 5 228
  81.0731 1.9 86
  83.0533 0.5 22
  91.0574 17.9 816
  93.0718 6 273
  95.0523 1.3 59
  95.0887 4.6 209
  97.067 0.7 31
  103.0562 2.4 109
  104.0643 1.2 54
  105.0714 10.5 478
  107.0506 2.1 95
  107.0872 5.7 260
  109.0669 1.4 63
  109.1032 2.6 118
  111.0811 0.7 31
  115.0547 7 319
  116.0647 1.7 77
  117.0694 6.2 282
  119.0869 14.1 643
  121.0658 19.8 903
  121.1026 1.8 82
  123.0828 2.2 100
  125.0617 0.8 36
  125.099 0.5 22
  127.0567 2.6 118
  128.0624 11.7 533
  129.071 6.2 282
  130.0787 1.9 86
  131.0496 1.6 72
  131.086 5.4 246
  132.0583 5.2 237
  133.0645 1.9 86
  133.1022 2.6 118
  135.0809 6.2 282
  137.0569 0.5 22
  137.097 0.7 31
  141.0718 7.1 323
  142.0778 4.2 191
  143.086 8.4 383
  144.059 3.4 155
  144.0981 0.6 27
  145.0653 7.2 328
  145.1032 3 136
  146.0742 3 136
  147.0812 21.9 999
  147.1177 0.5 22
  149.0973 1.3 59
  151.0755 0.8 36
  152.0612 2 91
  153.071 2.8 127
  154.0786 1.7 77
  155.0551 0.7 31
  155.0867 5.8 264
  156.0575 1 45
  156.0936 1.5 68
  157.0653 1.7 77
  157.0983 2.1 95
  158.0746 7.5 342
  159.0809 11.7 533
  159.1157 0.6 27
  160.0889 0.8 36
  161.0954 3.7 168
  164.0648 0.6 27
  165.0706 6.4 291
  166.0768 2.3 104
  167.0863 2.6 118
  168.0592 1.1 50
  168.0923 0.9 41
  169.0645 2.9 132
  169.1007 2.1 95
  170.0738 2.3 104
  170.1102 0.5 22
  171.0807 16 729
  171.1176 0.5 22
  172.0897 1.6 72
  173.0956 5.9 269
  175.0761 0.5 22
  175.1099 0.8 36
  177.0822 0.5 22
  178.0771 4.9 223
  179.085 9.7 442
  180.0928 2.7 123
  181.0636 5.3 241
  181.1001 2.4 109
  182.0722 2.9 132
  182.1042 0.4 18
  183.0813 3 136
  183.1226 0.5 22
  184.0867 1.4 63
  185.063 0.4 18
  185.0955 4.6 209
  187.0643 0.7 31
  187.0784 0.7 31
  187.1129 1.2 54
  189.0701 3.5 159
  190.0783 2.7 123
  191.085 4.1 187
  192.0918 3.7 168
  193.1009 5.9 269
  194.0755 2.1 95
  194.1064 2.1 95
  195.0788 7.1 323
  195.1172 1.9 86
  196.0883 6.7 305
  197.0639 0.6 27
  197.0963 6.4 291
  198.0999 1.1 50
  199.1144 1.2 54
  202.0777 2.3 104
  203.0872 3.9 177
  204.0926 2.9 132
  205.0698 0.5 22
  205.105 4.2 191
  206.0733 0.8 36
  206.1078 2.6 118
  207.0788 4.5 205
  207.1177 2.5 114
  208.0886 6.9 314
  209.0965 8.7 396
  209.1372 0.4 18
  210.1048 2.6 118
  211.1105 3.8 173
  212.1184 0.8 36
  213.1268 1.5 68
  215.0864 4.7 214
  215.1128 0.5 22
  216.0941 2.6 118
  217.1019 2.7 123
  218.0785 1.1 50
  218.1035 0.6 27
  219.0817 4.1 187
  219.1154 2.8 127
  220.088 2.8 127
  220.1229 0.7 31
  221.0952 8.4 383
  221.1319 1.1 50
  222.1029 7.7 351
  223.1099 4.9 223
  224.1181 1.5 68
  225.1218 0.5 22
  225.1393 0.4 18
  227.0857 1 45
  228.0864 0.8 36
  228.099 0.5 22
  229.1007 3.3 150
  230.1082 2.9 132
  231.0796 2.3 104
  231.1161 2 91
  232.0881 3.2 145
  232.1315 0.6 27
  233.0969 5.9 269
  233.1313 1.1 50
  234.1023 4.3 196
  235.1114 6 273
  235.1475 1.3 59
  236.1193 1 45
  237.0867 0.4 18
  237.1276 3.1 141
  238.0948 0.6 27
  238.1364 0.7 31
  239.1301 0.6 27
  241.0964 1 45
  242.1057 0.8 36
  243.1165 2.4 109
  244.089 1.2 54
  244.1255 1.2 54
  245.0965 3.5 159
  245.1346 1 45
  246.1004 2.9 132
  246.1498 0.5 22
  247.1112 8.2 374
  248.117 6.3 287
  249.1264 4 182
  250.1362 0.7 31
  251.1302 0.7 31
  252.154 0.7 31
  253.1008 0.6 27
  253.1208 0.4 18
  255.076 0.4 18
  256.087 0.5 22
  256.1222 0.4 18
  257.1003 0.9 41
  258.1029 0.9 41
  258.1462 0.6 27
  259.1117 3.4 155
  260.123 1 45
  261.1295 4 182
  262.0992 0.5 22
  262.133 2.4 109
  263.1416 5.8 264
  264.1464 1 45
  271.1151 2 91
  272.1184 0.7 31
  273.1272 1.7 77
  274.0983 1 45
  274.1348 1 45
  275.1079 0.8 36
  275.1463 0.8 36
  276.1596 0.4 18
  277.1245 0.5 22
  277.1576 0.5 22
  278.1687 0.5 22
  279.1706 0.6 27
  285.1377 0.7 31
  286.1349 1.2 54
  289.1214 0.9 41
  304.1443 0.5 22
//