ACCESSION: MSBNK-BAFG-CSL2311109136
RECORD_TITLE: Betamethasone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00ou-1930000000-8643d814c1c9698287b8
PK$NUM_PEAK: 169
PK$PEAK: m/z int. rel.int.
  43.0275 2 62
  51.0332 0.4 12
  55.0229 0.4 12
  65.0454 2.1 65
  67.0616 3.5 109
  69.0387 0.6 18
  77.0427 15.6 487
  78.0507 1 31
  79.0581 7.4 231
  81.0742 1.3 40
  83.0563 0.4 12
  89.042 0.4 12
  91.0569 32 999
  93.0717 4 124
  95.0483 0.5 15
  95.0884 1.6 49
  103.0548 5.3 165
  104.0628 1.7 53
  105.0714 12.8 399
  107.0496 3.2 99
  107.087 2.1 65
  109.0437 0.5 15
  109.0648 0.6 18
  109.1032 0.7 21
  111.0849 0.4 12
  115.0551 18.1 565
  116.0628 4.1 127
  117.07 7.3 227
  119.0507 0.6 18
  119.0858 6.4 199
  121.0663 17.2 536
  121.1018 0.6 18
  123.082 0.9 28
  127.0551 7.4 231
  128.0626 23.7 739
  129.0695 10.3 321
  130.0782 2.3 71
  131.0502 5.2 162
  131.0861 3.2 99
  132.057 8.2 255
  133.0633 1.1 34
  133.1013 0.9 28
  135.0802 1.5 46
  137.063 0.4 12
  139.0564 0.9 28
  140.0625 0.5 15
  141.0698 11 343
  142.0785 4.5 140
  143.0859 3.6 112
  144.0563 5.7 177
  145.064 6.3 196
  145.1023 0.6 18
  146.052 0.5 15
  146.0715 2.1 65
  147.0621 0.5 15
  147.0807 6.8 212
  149.0957 0.5 15
  151.0573 0.9 28
  152.0631 6.2 193
  153.0708 7.2 224
  154.0768 1.9 59
  155.0491 1.2 37
  155.0847 3 93
  156.0564 1.2 37
  156.0925 1 31
  157.0645 4.4 137
  157.1037 0.8 24
  158.0734 7.1 221
  159.0804 2.3 71
  161.0927 1.3 40
  165.0698 14.8 462
  166.0786 3.7 115
  167.0856 4 124
  168.0594 1.6 49
  168.0938 0.6 18
  169.0652 3 93
  169.1002 1 31
  170.0727 1.5 46
  171.0808 4.6 143
  172.0802 0.4 12
  172.0913 0.4 12
  173.0942 1.1 34
  176.0654 1.2 37
  177.0689 2.5 78
  178.0777 12.9 402
  179.084 12.7 396
  180.0908 2 62
  181.0645 9.9 309
  181.102 1.3 40
  182.0717 3.3 103
  183.0829 1.9 59
  184.09 1.1 34
  185.0966 1.2 37
  189.0683 9.1 284
  190.0785 5.6 174
  191.0838 8.2 255
  192.0927 3.4 106
  193.1007 3.5 109
  194.0724 3.8 118
  194.1092 1 31
  195.079 7.5 234
  195.1193 0.6 18
  196.0875 2.7 84
  197.0966 1.6 49
  201.073 1.3 40
  202.0754 5.5 171
  203.0845 8.2 255
  204.0916 2.5 78
  205.0648 2.9 90
  205.1012 4.6 143
  206.0737 1.5 46
  206.1081 1.4 43
  207.0784 6.8 212
  207.1176 0.8 24
  208.0884 2.8 87
  209.0943 3.1 96
  210.1073 0.6 18
  211.1115 0.7 21
  213.0621 0.8 24
  214.0787 0.7 21
  215.0845 11 343
  216.0933 2.6 81
  217.1001 3.3 103
  218.0699 2.9 90
  218.1095 1.2 37
  219.0786 4.9 152
  219.1161 1.1 34
  220.0871 1.6 49
  220.122 0.8 24
  221.0935 4 124
  221.1285 0.8 24
  222.1011 1.8 56
  223.1075 1.4 43
  226.0677 0.6 18
  227.0733 0.5 15
  227.0898 1.8 56
  228.0926 3.7 115
  229.1004 5 156
  230.1091 1.7 53
  231.0825 6.5 202
  231.1125 1 31
  232.0864 4.5 140
  233.0952 4.7 146
  234.1021 1.5 46
  235.1113 2.1 65
  237.1266 0.7 21
  239.0853 1.3 40
  241.0954 0.8 24
  242.1044 0.7 21
  243.1154 1.5 46
  244.0869 1.6 49
  245.0944 2.9 90
  246.0978 1.9 59
  247.1111 2.8 87
  248.1107 1.1 34
  248.1242 0.9 28
  249.0848 0.7 21
  249.1215 0.7 21
  252.0967 0.5 15
  255.0822 1.3 40
  256.0872 0.8 24
  257.095 0.9 28
  258.0951 0.7 21
  259.1064 1.3 40
  261.127 1.3 40
  270.1045 0.7 21
  271.1058 0.4 12
  272.1069 0.6 18
  274.0948 0.5 15
//