ACCESSION: MSBNK-BAFG-CSL2311109133
RECORD_TITLE: Betamethasone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00ou-2920000000-50ae4ebc9eec6d71995d
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
  43.0301 1.6 50
  51.0343 0.7 21
  65.046 3.4 106
  67.0593 3.3 103
  69.0403 0.4 12
  77.0435 20.3 637
  78.0515 0.9 28
  79.0587 6.1 191
  81.073 0.8 25
  83.0545 0.4 12
  89.0424 0.5 15
  91.0579 31.8 999
  93.0724 2.7 84
  95.0891 1.4 43
  102.0478 1.1 34
  103.0565 6 188
  104.0635 1.6 50
  105.0714 7.5 235
  107.0509 3.2 100
  107.0858 1.2 37
  108.0569 0.8 25
  109.0456 0.6 18
  109.0662 0.4 12
  115.0558 20.8 653
  116.0628 4.1 128
  117.0701 5.5 172
  119.0858 4.3 135
  120.0551 0.4 12
  121.0653 12.9 405
  127.0548 5.9 185
  128.0628 24.4 766
  129.0709 7.6 238
  130.0795 2.3 72
  131.0506 6.4 201
  131.0839 1.2 37
  132.0582 6.6 207
  133.0456 0.5 15
  133.1044 0.6 18
  135.0802 0.9 28
  139.0547 0.8 25
  140.0623 0.6 18
  141.0708 10.6 333
  142.0787 2.8 87
  143.0843 1.8 56
  144.0577 3.3 103
  145.0645 3.8 119
  145.1049 0.5 15
  146.0488 0.6 18
  146.0712 1.5 47
  147.0829 3.1 97
  151.0546 1.3 40
  152.0644 6.8 213
  153.0714 7.1 223
  154.0782 1.7 53
  155.0515 1.4 43
  155.0897 2.2 69
  156.0976 0.5 15
  157.0649 4 125
  158.0734 3.1 97
  159.0824 1 31
  163.0573 0.8 25
  164.067 0.8 25
  165.0705 16 502
  166.0774 2.7 84
  167.0846 2.2 69
  168.0587 1.5 47
  169.0638 2.1 65
  170.0773 0.7 21
  171.0821 1.9 59
  176.0616 1.9 59
  177.0712 2.6 81
  178.0778 17.9 562
  179.0863 8.7 273
  180.0924 0.7 21
  181.0652 7 219
  181.1068 0.9 28
  182.0715 1.8 56
  183.0788 1.4 43
  189.0702 11.5 361
  190.0774 5.6 175
  191.0857 6.4 201
  192.0927 2.2 69
  193.0644 0.4 12
  193.1013 2.2 69
  194.0723 3 94
  195.0823 3.7 116
  195.1161 0.4 12
  196.0898 1.3 40
  197.0987 0.5 15
  200.0593 0.5 15
  201.0737 0.8 25
  202.0775 9.5 298
  203.0866 5.2 163
  204.0937 2 62
  205.0651 2.7 84
  205.102 1.9 59
  206.0702 1.2 37
  206.1076 0.5 15
  207.0793 4.6 144
  208.0802 0.4 12
  208.0926 1.6 50
  209.102 2.1 65
  214.0718 0.8 25
  215.0851 9.8 307
  216.0953 2.4 75
  217.098 1.8 56
  218.0734 3.1 97
  218.1112 0.5 15
  219.0812 3.2 100
  219.1155 0.4 12
  220.063 0.5 15
  220.085 0.9 28
  221.0966 3 94
  222.0963 0.5 15
  222.1114 0.5 15
  223.1083 0.8 25
  226.0798 2 62
  227.0886 1.8 56
  228.0935 4.2 131
  229.1006 3.5 109
  230.1133 0.6 18
  231.0787 4.3 135
  231.121 0.6 18
  232.0879 2.3 72
  233.0984 2.8 87
  234.0983 0.6 18
  235.1094 0.7 21
  239.084 1.2 37
  241.1002 0.9 28
  242.0699 0.5 15
  242.107 0.6 18
  243.117 0.6 18
  244.0938 0.8 25
  245.0942 2.4 75
  246.1039 0.8 25
  247.1143 1.4 43
  248.0884 0.6 18
  248.1244 0.4 12
  252.0892 0.4 12
  257.1106 0.4 12
  259.112 0.6 18
//