ACCESSION: MSBNK-BAFG-CSL2311109131
RECORD_TITLE: Betamethasone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-016r-3910000000-1f0fc184f0b23d9550ee
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  43.0312 1 42
  51.033 5.2 219
  65.0453 7.1 299
  67.0614 0.8 33
  75.0268 0.9 37
  76.0353 0.5 21
  77.0434 22.1 931
  78.0514 2.7 113
  79.0599 1.8 75
  89.0412 3.2 134
  91.0574 13.6 573
  101.0388 0.8 33
  102.0491 3.8 160
  103.0548 4.4 185
  104.0635 0.7 29
  105.0697 1.1 46
  107.0501 1.3 54
  114.0472 0.5 21
  115.0547 23.7 999
  116.0648 0.8 33
  117.0713 0.8 33
  121.0655 1.7 71
  125.038 0.6 25
  126.0472 2.3 96
  127.0535 7.5 316
  128.0635 12.2 514
  129.0693 1.6 67
  131.0499 3 126
  133.0461 0.7 29
  139.0581 3.4 143
  141.0707 3.3 139
  146.0538 0.6 25
  150.0447 1.9 80
  151.0549 4.8 202
  152.0621 12.4 522
  153.0679 1.9 80
  155.0464 0.6 25
  163.0527 4.1 172
  164.0622 3.2 134
  165.0704 12.9 543
  176.0616 6 252
  177.0627 0.6 25
  177.0723 1.7 71
  178.0793 5.4 227
  181.0623 1.5 63
  187.0526 2.1 88
  188.0635 1.9 80
  189.0704 11.9 501
  190.078 1 42
  191.0875 0.7 29
  200.0631 2.4 101
  201.0714 2.2 92
  202.0772 8.1 341
  203.0845 0.6 25
  205.0636 0.7 29
  213.0709 3.1 130
  214.0773 0.8 33
  215.0857 2.2 92
  218.0744 0.7 29
  224.0628 0.7 29
  225.0661 0.5 21
  226.0784 3.9 164
  228.0938 0.4 16
  231.0844 0.5 21
  238.0813 0.4 16
  239.088 0.8 33
//