ACCESSION: MSBNK-BAFG-CSL2311109132
RECORD_TITLE: Betamethasone; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0gdi-4910000000-53dbe1310bd05c1264a5
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  43.0376 0.4 18
  51.0341 6.1 278
  55.0231 0.4 18
  65.0453 7.5 342
  67.0603 0.9 41
  75.0271 1 45
  76.0372 0.7 31
  77.0429 21.9 999
  78.0508 3.3 150
  79.0587 1.7 77
  89.0412 3.9 177
  91.0564 12 547
  101.039 0.7 31
  102.0468 3.8 173
  103.056 3.6 164
  104.0631 0.5 22
  105.0719 0.5 22
  107.0476 0.7 31
  114.045 0.4 18
  115.0549 18.8 857
  116.0633 0.9 41
  117.0697 0.4 18
  121.0646 0.7 31
  125.0391 0.4 18
  126.0471 2 91
  127.0533 4 182
  128.062 9.1 415
  129.0691 0.8 36
  131.0495 2.4 109
  132.0568 0.4 18
  133.0455 0.8 36
  139.0548 3.6 164
  141.0704 1.4 63
  146.0519 0.4 18
  150.0468 2.5 114
  151.0529 6.7 305
  152.0619 11.1 506
  153.0733 1.5 68
  163.0541 4.4 200
  164.0599 3 136
  165.0696 8.4 383
  168.0566 0.5 22
  175.0601 0.8 36
  176.0604 5.9 269
  177.068 2 91
  178.0804 3.9 177
  181.0546 0.4 18
  187.0525 2.2 100
  188.0632 1.6 72
  189.0693 10 456
  190.0707 0.4 18
  191.0828 0.4 18
  200.0615 3.8 173
  201.0686 2.5 114
  202.0771 6.4 291
  203.0881 0.4 18
  211.0518 0.9 41
  213.0693 3.3 150
  214.0752 0.4 18
  215.085 2.2 100
  224.0605 1.3 59
  225.0617 0.5 22
  226.0791 2.5 114
  231.0881 0.4 18
  237.0665 0.7 31
  239.0832 0.7 31
//