ACCESSION: MSBNK-BAFG-CSL2311109128
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$SPLASH: splash10-00dj-0790000000-cb3e516b635f5915b240
PK$NUM_PEAK: 263
PK$PEAK: m/z int. rel.int.
  43.0318 0.9 17
  55.0261 0.5 9
  57.0428 0.6 11
  67.0599 1 19
  69.0401 0.8 15
  69.0755 1 19
  77.0427 1.4 27
  79.0591 2 39
  81.0737 1.4 27
  83.0536 0.7 13
  91.0584 4.1 81
  93.0715 4.9 97
  95.0522 1 19
  95.0875 6.5 128
  97.0676 1.7 33
  103.0571 0.6 11
  105.0716 6.6 130
  107.0539 0.9 17
  107.0874 10.6 210
  109.0668 1.9 37
  109.1011 5 99
  111.0823 1 19
  115.0531 1.4 27
  117.071 2 39
  119.0484 0.5 9
  119.0862 7.7 152
  121.0656 15.4 305
  121.1022 4.8 95
  123.0812 5.2 103
  125.0611 1.8 35
  125.0972 1.4 27
  127.0556 0.5 9
  128.0645 2.1 41
  129.0687 1.3 25
  131.0856 6.9 136
  132.0579 0.9 17
  133.0638 3.9 77
  133.1025 3.1 61
  135.0815 15.2 301
  135.1178 0.6 11
  137.0593 1.6 31
  137.0971 3.5 69
  141.0699 1.8 35
  142.0776 1.2 23
  143.0861 6.3 124
  144.0572 0.6 11
  145.065 6.1 120
  145.1021 3.7 73
  146.072 0.7 13
  147.0808 50.4 999
  147.1125 1 19
  149.094 7.1 140
  151.0734 2.6 51
  151.1098 0.7 13
  153.0688 0.5 9
  153.0921 2.8 55
  153.1098 0.5 9
  155.0852 3.5 69
  157.0612 0.6 11
  157.1033 2.4 47
  158.0709 2.1 41
  159.0808 17.1 338
  159.1157 0.6 11
  160.0871 1 19
  161.0611 0.7 13
  161.0957 11.5 227
  163.0758 1.2 23
  163.1103 1 19
  165.0654 0.9 17
  165.0865 0.9 17
  167.0867 1.6 31
  167.109 1.5 29
  168.092 0.7 13
  169.0668 1.6 31
  169.1022 1.2 23
  170.0716 0.6 11
  171.0809 30.3 600
  171.1156 1.6 31
  172.084 1 19
  173.0955 18.3 362
  175.0772 0.8 15
  175.1117 1.9 37
  177.0909 2.7 53
  178.0747 1 19
  179.0877 3.6 71
  181.066 1.4 27
  181.0986 2.1 41
  182.0738 1 19
  182.1048 0.6 11
  183.0818 2.9 57
  183.115 1 19
  184.0899 0.9 17
  185.0677 0.6 11
  185.096 13.7 271
  187.0734 6.5 128
  187.1129 4 79
  189.0734 0.8 15
  189.0892 1.1 21
  190.076 0.9 17
  191.0874 1.3 25
  192.0922 1.2 23
  193.1011 3.9 77
  194.0704 0.6 11
  194.1079 1.2 23
  195.0825 3.4 67
  195.1155 2.4 47
  196.0905 2.7 53
  197.0969 12.2 241
  197.1323 1 19
  198.1067 1.2 23
  199.0764 0.8 15
  199.1107 7.3 144
  201.0949 0.8 15
  202.0778 0.8 15
  203.0852 0.8 15
  203.1029 1.2 23
  204.0936 2.4 47
  205.1003 1.9 37
  206.0711 0.9 17
  206.1119 0.8 15
  207.0765 0.6 11
  207.1166 2.9 57
  208.0873 4.9 97
  209.0949 10 198
  209.1327 2.2 43
  210.1066 3.8 75
  210.125 0.5 9
  211.0783 1.2 23
  211.1114 14.1 279
  211.1435 1 19
  212.121 3.6 71
  213.0938 1.2 23
  213.1284 7.3 144
  215.0817 0.5 9
  215.1063 8.2 162
  216.0908 0.8 15
  217.1021 1.5 29
  218.1085 0.8 15
  219.0847 0.7 13
  219.1151 4.6 91
  220.0892 1 19
  220.1255 1.1 21
  221.0934 8.4 166
  221.1292 2.3 45
  222.1054 9.1 180
  223.1122 16.5 327
  224.1196 5.2 103
  225.0973 0.7 13
  225.1281 6 118
  226.0989 0.6 11
  227.0902 0.7 13
  227.1093 0.7 13
  227.1461 1.9 37
  229.095 0.8 15
  230.1108 1.7 33
  231.0846 0.5 9
  231.1192 2.3 45
  232.0885 0.6 11
  232.1215 1.3 25
  233.0932 1.3 25
  233.1306 1.2 23
  234.1049 4.6 91
  235.111 13.4 265
  235.1541 1.1 21
  236.1198 2.4 47
  236.1486 0.6 11
  236.1618 0.9 17
  237.0922 1.2 23
  237.1277 19.1 378
  238.1276 1 19
  239.1097 3 59
  239.1433 12.5 247
  241.1199 1.2 23
  241.1657 0.5 9
  242.1067 1 19
  243.1177 1.8 35
  244.1235 1.8 35
  245.1021 1.3 25
  245.1318 1.9 37
  246.1043 1.8 35
  246.1399 0.9 17
  247.1095 3.4 67
  247.1493 1.6 31
  248.1181 8.1 160
  248.1521 0.6 11
  249.1274 10.9 216
  249.1628 1 19
  250.1338 2.5 49
  250.1677 0.9 17
  251.1035 1.7 33
  251.144 3.6 71
  251.1746 1 19
  252.1513 3 59
  253.121 2.7 53
  253.1576 4.5 89
  255.1173 0.7 13
  255.1368 0.7 13
  257.0957 0.5 9
  257.128 1.4 27
  258.1045 0.6 11
  258.1451 1.3 25
  259.1125 4.4 87
  259.1423 1.9 37
  260.1182 4.2 83
  261.1281 8.2 162
  261.1631 0.9 17
  262.1334 9 178
  263.101 0.7 13
  263.143 22.8 451
  263.1845 0.7 13
  264.1103 1.1 21
  264.1505 4.3 85
  265.1213 0.6 11
  265.1566 3.3 65
  266.167 0.8 15
  267.1257 0.7 13
  267.143 1.3 25
  267.1728 0.7 13
  268.1299 0.9 17
  271.1113 2 39
  271.1499 0.8 15
  272.1176 2.6 51
  273.1271 1.6 31
  274.1362 4.1 81
  275.1033 0.8 15
  275.1425 5.2 103
  276.109 0.5 9
  276.1502 6.6 130
  277.1169 0.7 13
  277.1321 1.1 21
  277.1588 13.1 259
  278.1212 1.2 23
  278.1675 9.9 196
  279.1439 1.1 21
  279.1748 24.9 493
  281.15 1.2 23
  281.1819 0.8 15
  283.1503 1 19
  285.127 0.8 15
  286.1352 4.2 83
  287.1452 1.1 21
  289.1234 2 39
  289.1583 5 99
  290.1267 0.6 11
  290.162 0.7 13
  291.1409 1.5 29
  291.1728 6.1 120
  293.1524 1.4 27
  294.16 0.6 11
  295.1347 0.9 17
  295.1692 2.7 53
  296.1814 0.9 17
  297.1783 0.9 17
  301.1608 4.7 93
  304.1418 1.4 27
  306.1638 1.9 37
  307.1663 2.6 51
  309.1886 2.1 41
  311.1641 1.3 25
  319.1725 4.1 81
  337.1776 1.4 27
  337.1929 0.7 13
  355.1889 1.1 21
//