ACCESSION: MSBNK-BAFG-CSL2311109123
RECORD_TITLE: Betamethasone; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-004r-0592000000-2e4ea26ab01045a84505
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
  79.0583 0.9 10
  81.0747 1.1 12
  91.0547 1.1 12
  93.0726 2.9 33
  95.054 1.4 16
  95.087 5.3 61
  97.067 1.5 17
  105.0713 2.7 31
  107.087 7.5 87
  109.0657 1.3 15
  109.1023 4.7 54
  111.0804 1.3 15
  115.0765 1.8 20
  119.087 6.7 78
  121.0658 10.4 121
  121.1015 5.1 59
  123.0812 6.3 73
  125.0608 3.4 39
  125.0977 2.3 26
  131.085 4 46
  133.0667 4 46
  133.1029 3.3 38
  135.0812 17 197
  137.0618 1.8 20
  137.0974 5.9 68
  139.0766 1 11
  143.0866 2.7 31
  145.0659 3.2 37
  145.1009 3.8 44
  147.0812 45.4 528
  149.0961 9.3 108
  151.0751 3.8 44
  151.1146 1.1 12
  153.0917 10.1 117
  155.0863 1.2 13
  157.1009 2.1 24
  158.0741 1 11
  159.0819 14.6 169
  161.0963 10.8 125
  163.076 1.8 20
  165.0935 2.5 29
  167.0879 1.2 13
  167.1076 3.6 41
  169.0667 2.3 26
  169.0932 1.7 19
  171.0814 29.3 341
  171.1145 2.2 25
  173.0968 18.6 216
  175.0767 2.2 25
  175.1107 2.1 24
  177.0917 5.9 68
  179.0881 1.2 13
  183.0818 2.1 24
  185.0663 1.2 13
  185.0961 17.3 201
  187.0761 9.1 105
  187.1119 6.3 73
  189.09 3.3 38
  191.1042 1.3 15
  193.1 2 23
  195.075 0.9 10
  195.1045 4 46
  196.0893 1.1 12
  197.0964 12 139
  197.1297 1 11
  199.079 1.3 15
  199.1117 8.3 96
  201.0938 1.3 15
  201.1271 1.5 17
  203.1105 2.1 24
  205.1002 1.5 17
  207.1162 1.5 17
  208.0899 1.5 17
  209.0964 8.1 94
  209.1293 1.7 19
  210.1049 2 23
  211.1119 21.2 246
  212.1201 2.7 31
  213.095 2.3 26
  213.1283 11.3 131
  215.1073 15.8 183
  219.1161 2.9 33
  221.096 7.5 87
  221.1319 1.7 19
  222.1052 4.3 50
  223.1106 17.5 203
  224.1216 1.7 19
  225.0861 1.3 15
  225.1278 10.6 123
  227.107 1.6 18
  227.1427 4 46
  229.1218 1.4 16
  231.1154 1.4 16
  233.0958 1.3 15
  234.1027 1.6 18
  235.1117 13 151
  235.1505 1.1 12
  236.1193 2 23
  237.1282 35.2 409
  237.1664 1.7 19
  238.1333 0.9 10
  239.1049 3.1 36
  239.1433 22.9 266
  241.121 3.1 36
  241.1637 1 11
  243.1167 0.9 10
  245.1333 1.7 19
  246.106 1 11
  247.1067 2.1 24
  247.1488 1.9 22
  248.1212 4 46
  249.1275 11.5 133
  249.1657 1.5 17
  250.1357 1.4 16
  251.1117 1.3 15
  251.1453 7.8 90
  252.1448 2.2 25
  253.1276 4.6 53
  253.1585 12 139
  255.1372 4.2 48
  257.133 2.1 24
  258.1444 0.9 10
  259.1125 2.6 30
  259.149 1.8 20
  260.123 2.2 25
  261.1253 9.4 109
  261.1585 3.1 36
  262.1359 6.1 71
  263.1126 1.8 20
  263.1437 24.3 282
  264.148 2.6 30
  265.1264 1.9 22
  265.1587 6 69
  267.1365 9.6 111
  267.1758 2.3 26
  271.1415 1.3 15
  272.1183 1.9 22
  273.1237 1.6 18
  273.1621 3.1 36
  274.1359 2.2 25
  275.1423 12 139
  276.1479 7.5 87
  277.1279 1.6 18
  277.1575 31.5 366
  278.1303 0.9 10
  278.1656 19.8 230
  279.1343 1.5 17
  279.1748 85.8 999
  281.1535 2.2 25
  281.1908 2.4 27
  283.153 1.9 22
  285.1483 1.3 15
  286.1347 5.3 61
  289.1218 0.9 10
  289.1589 13.6 158
  290.1313 1.5 17
  291.1746 34.1 397
  293.1555 5.4 62
  295.1339 3 34
  295.1687 17.3 201
  296.1796 2.3 26
  297.1841 7 81
  301.1601 16.4 190
  304.1469 2.4 27
  306.1639 3.3 38
  307.1699 16.5 192
  309.185 13.4 156
  311.1649 17.4 202
  319.1703 29 337
  325.1811 6.1 71
  327.1978 2 23
  337.1816 27.8 323
  345.1856 1.3 15
  355.1911 45 523
  373.1974 2.5 29
//