ACCESSION: MSBNK-BAFG-CSL2311109130
RECORD_TITLE: Betamethasone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00ou-1940000000-2c88af7ba3deb97605f0
PK$NUM_PEAK: 184
PK$PEAK: m/z int. rel.int.
  43.0307 2.2 82
  55.0266 0.6 22
  57.0421 0.4 14
  65.0447 1.3 48
  67.0596 3.7 137
  69.0392 0.7 26
  69.077 0.6 22
  77.0436 11.8 439
  78.0513 0.4 14
  79.0588 7.1 264
  81.0743 1.8 67
  83.0531 0.4 14
  91.0579 26.8 999
  93.0724 5.6 208
  95.052 0.9 33
  95.0894 2.7 100
  97.0679 0.7 26
  103.0565 3.8 141
  104.0642 0.8 29
  105.0722 13.3 495
  107.0506 3.1 115
  107.0871 4 149
  108.0562 0.6 22
  109.0624 0.7 26
  109.1019 1.7 63
  115.0563 12.6 469
  116.0619 3.1 115
  117.0715 7 260
  119.0543 0.5 18
  119.0865 11.3 421
  121.0657 18.9 704
  121.0978 0.7 26
  123.0808 1.1 41
  125.0648 0.4 14
  127.0545 4.9 182
  128.0631 19.6 730
  129.0708 9.1 339
  130.0781 2.6 96
  131.0485 2.6 96
  131.0851 4.5 167
  132.0579 8.1 301
  133.0645 1.3 48
  133.1021 1.8 67
  135.0817 4.2 156
  137.0615 0.4 14
  137.1003 0.5 18
  139.0585 0.4 14
  140.0636 0.5 18
  141.0712 9.7 361
  142.0796 5.7 212
  143.0852 6.1 227
  144.0585 4.8 178
  145.0662 6.8 253
  145.1024 1.9 70
  146.0763 2.8 104
  147.0815 14.1 525
  151.0526 0.7 26
  152.0632 4.1 152
  153.072 5.4 201
  154.0774 1.9 70
  155.053 1 37
  155.0859 4.7 175
  156.0552 1 37
  156.0927 1.3 48
  157.0671 4.2 156
  157.0986 0.8 29
  157.1138 0.4 14
  158.0738 7.3 272
  159.0809 7 260
  160.088 0.6 22
  161.0948 2.2 82
  163.0795 0.7 26
  164.0686 1.3 48
  165.0708 11.3 421
  166.0797 3.1 115
  167.085 4.1 152
  168.0599 1.3 48
  168.0941 1.2 44
  169.0647 4.1 152
  169.0979 0.5 18
  170.0723 1.9 70
  171.0815 8.8 328
  172.0901 1.2 44
  173.0963 2.3 85
  174.0702 0.7 26
  176.0614 0.7 26
  177.0704 2 74
  178.0774 12.8 477
  179.086 11 410
  180.0952 3.2 119
  181.0651 8.7 324
  181.1004 1.2 44
  182.0734 4 149
  183.0825 3.3 123
  184.0857 0.9 33
  185.0968 2.7 100
  189.0703 6.9 257
  190.0789 4.7 175
  191.086 7.1 264
  192.0943 4 149
  193.1018 5.7 212
  194.0719 3.6 134
  194.1099 1.5 55
  195.0826 8 298
  195.1191 1.1 41
  196.0895 3.9 145
  197.0951 2.7 100
  198.1055 0.9 33
  199.1092 0.8 29
  201.0715 1 37
  202.0787 5.3 197
  203.0864 7.4 275
  204.0903 3.5 130
  205.065 2.2 82
  205.1 5.1 190
  206.0721 1.2 44
  206.1127 1.9 70
  207.0804 5.5 205
  207.119 1.2 44
  208.0893 5.6 208
  209.0959 8 298
  210.1063 1.4 52
  211.1094 1.3 48
  212.1189 0.6 22
  214.087 0.7 26
  215.0848 7.3 272
  216.0931 3.6 134
  217.1009 3.4 126
  218.0724 2.5 93
  218.1078 1.1 41
  219.083 4.5 167
  219.1211 1.7 63
  220.0883 3.1 115
  220.1294 1 37
  221.0968 8.3 309
  221.135 0.7 26
  222.1038 5 186
  223.0821 0.5 18
  223.1117 3 111
  224.0843 0.4 14
  224.1221 0.5 18
  226.0812 1.2 44
  227.089 1.9 70
  228.0945 3.2 119
  229.1024 5.7 212
  230.1095 2.3 85
  231.0823 3.2 119
  231.1131 2.7 100
  232.0874 4.4 164
  233.0975 5.8 216
  233.1339 0.9 33
  234.1048 3.3 123
  235.1106 3.3 123
  236.1099 0.5 18
  237.1262 2 74
  239.0849 1.3 48
  240.0917 0.5 18
  241.1062 0.7 26
  242.1091 0.9 33
  243.1186 2.4 89
  244.0883 1.4 52
  244.1244 1 37
  245.097 3.9 145
  245.1301 0.6 22
  246.107 3.2 119
  247.1127 5.4 201
  248.1177 3.7 137
  249.1277 2 74
  251.1429 0.5 18
  253.1153 0.5 18
  255.0831 0.6 22
  256.0915 0.8 29
  257.0974 1.1 41
  258.1039 1.1 41
  259.1124 2.5 93
  260.1216 0.5 18
  261.1274 3.2 119
  262.125 0.6 22
  262.1434 0.5 18
  263.1455 2 74
  271.1048 0.5 18
  271.1222 0.5 18
  273.1305 0.6 22
  285.1232 0.5 18
//