ACCESSION: MSBNK-BAFG-CSL2311109125
RECORD_TITLE: Betamethasone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-00or-3910000000-a30704976b96cdd8a17d
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  43.0311 1.2 46
  51.0326 4 154
  55.028 0.5 19
  65.0443 7.5 290
  67.0603 0.6 23
  75.0305 1.1 42
  77.0438 25.8 999
  78.05 4.1 158
  79.0593 3.1 120
  81.0735 0.5 19
  89.0438 2.6 100
  91.0574 18.2 704
  93.0736 0.8 30
  94.0416 0.4 15
  101.0404 0.7 27
  102.048 3.7 143
  103.056 5.3 205
  104.0636 1.1 42
  105.0722 1.2 46
  107.0497 1.2 46
  109.0486 0.9 34
  115.055 25.8 999
  116.0636 1.3 50
  117.0723 1 38
  121.0656 2.8 108
  126.0471 1.9 73
  127.0549 7.6 294
  128.0624 17 658
  129.0708 2.1 81
  131.051 4.2 162
  132.059 0.9 34
  133.0411 0.5 19
  133.0479 0.9 34
  139.0568 3.1 120
  140.0656 0.4 15
  141.0711 5.1 197
  144.0565 0.9 34
  145.0634 0.7 27
  146.055 0.7 27
  150.0495 1.2 46
  151.0552 5.5 212
  152.0631 14.5 561
  153.0725 3 116
  157.066 1 38
  163.0556 2.6 100
  164.0617 2.8 108
  165.0704 16 619
  166.0712 0.4 15
  168.0566 1.1 42
  175.0549 0.5 19
  176.0618 5.1 197
  177.0697 3 116
  178.0784 9.4 363
  179.0864 1.2 46
  181.0675 1.8 69
  187.056 1 38
  188.0624 1.8 69
  189.0707 13.7 530
  190.0808 1.5 58
  191.0868 1.7 65
  194.0699 0.8 30
  199.0502 0.4 15
  200.0637 2.7 104
  201.0737 2.4 92
  202.0778 11.3 437
  203.0899 0.7 27
  205.0689 1.1 42
  207.0805 0.8 30
  213.0702 2.9 112
  214.0762 0.5 19
  215.0863 5.6 216
  218.0799 0.8 30
  219.0811 0.6 23
  226.0754 3.6 139
  227.0871 1 38
  228.0906 1.1 42
  229.1098 0.7 27
  231.0783 1.1 42
  239.0843 1.2 46
  242.0762 0.6 23
//