ACCESSION: MSBNK-BAFG-CSL2311109124
RECORD_TITLE: Betamethasone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00ou-2920000000-1a19f40162561b998195
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  43.0335 1.3 58
  51.0331 1.8 81
  55.0259 0.6 27
  65.0453 4.6 207
  67.0599 1.5 67
  75.03 0.7 31
  77.0438 21.5 967
  78.0514 1.3 58
  79.0585 3.9 175
  89.0427 1.4 62
  91.0576 22.2 999
  93.0742 1.5 67
  95.0903 0.5 22
  101.0456 0.5 22
  102.0479 1.8 81
  103.0561 5.8 261
  104.0644 1.4 62
  105.0706 4.3 193
  107.0514 2.1 94
  109.047 0.7 31
  115.0556 20.7 931
  116.0638 2.6 117
  117.0721 2.6 117
  119.0879 1.5 67
  121.0669 6.4 288
  126.0461 1.3 58
  127.0562 5.2 234
  128.0635 19.4 873
  129.0709 5 225
  130.0808 0.9 40
  131.0494 6.5 292
  132.0579 2.4 108
  133.0528 0.7 31
  139.0546 1.7 76
  140.0584 0.7 31
  141.07 7.9 355
  142.0808 1 45
  143.0831 0.4 18
  144.0582 1.6 72
  145.0648 1.7 76
  146.0542 0.6 27
  146.0762 0.7 31
  147.0828 0.6 27
  150.0494 0.5 22
  151.0553 3.2 144
  152.0625 12.4 558
  153.0687 4.5 202
  154.082 1 45
  155.047 0.5 22
  155.0847 0.7 31
  157.0656 2.1 94
  158.0759 0.8 36
  163.0543 1.1 49
  164.0633 1.4 62
  165.0704 16.3 733
  166.0785 1.2 54
  167.082 1 45
  168.0576 1.2 54
  169.0645 1.2 54
  176.0625 2.7 121
  177.0711 3.1 139
  178.0779 11.6 522
  179.0864 2.8 125
  181.0642 3.7 166
  183.0727 0.6 27
  187.0539 0.4 18
  188.0605 0.5 22
  188.0662 0.6 27
  189.0701 12.9 580
  190.0772 3.7 166
  191.0858 3.1 139
  194.071 0.6 27
  195.0822 1.3 58
  200.0595 1 45
  201.0685 1.9 85
  202.0784 12.4 558
  203.0847 3.7 166
  204.0859 0.5 22
  204.0997 0.4 18
  205.0644 2.2 99
  205.1013 0.8 36
  206.0755 0.6 27
  207.0792 1.2 54
  208.0868 0.4 18
  213.0688 1.9 85
  214.0745 1 45
  215.0847 7.6 342
  217.1051 0.7 31
  218.0704 2.2 99
  219.0811 1 45
  224.0581 0.4 18
  226.0788 3.1 139
  227.0839 1.9 85
  228.0932 2.4 108
  229.0955 0.4 18
  231.079 3.3 148
  232.088 0.6 27
  233.0839 0.5 22
  233.0963 0.7 31
  239.0784 0.5 22
  239.0893 0.7 31
  241.0962 0.5 22
  242.0743 0.6 27
  243.0827 0.6 27
  245.097 0.8 36
  252.0858 0.5 22
  255.073 0.6 27
//