ACCESSION: MSBNK-BAFG-CSL2311109129
RECORD_TITLE: Betamethasone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-00or-3920000000-6a373b210f817db7a631
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  43.0328 1.2 47
  51.034 3.4 134
  55.0253 0.5 19
  65.0451 6.1 241
  67.0603 1.3 51
  77.0437 24.9 987
  78.05 2.8 111
  79.0582 3.8 150
  89.0419 2.1 83
  91.0573 21.9 868
  93.0733 1.2 47
  94.0417 0.5 19
  95.0864 0.4 15
  101.0378 0.6 23
  102.0474 2.9 114
  103.0556 5.1 202
  104.0627 1 39
  105.0717 3.1 122
  107.05 1.8 71
  109.042 0.6 23
  115.0552 25.2 999
  116.0636 2.7 107
  117.0699 2.5 99
  119.0512 0.4 15
  119.0874 0.7 27
  120.058 0.4 15
  121.066 4.3 170
  126.0485 2.1 83
  127.0553 6.7 265
  128.0626 16.9 669
  129.0698 3.4 134
  131.0492 5.2 206
  132.0579 1.2 47
  133.0461 0.6 23
  139.0555 2.9 114
  140.063 0.9 35
  141.0707 4.8 190
  144.0573 1.5 59
  145.0642 1.3 51
  146.0531 1.1 43
  150.0452 1.2 47
  151.0554 4.7 186
  152.0626 14.5 574
  153.0701 3.9 154
  154.0778 0.7 27
  155.055 1 39
  157.0668 1.6 63
  159.0621 0.9 35
  163.0548 2.2 87
  164.0614 2.4 95
  165.0709 20 792
  166.0794 0.6 23
  167.0852 1 39
  168.0543 0.6 23
  176.0606 4.5 178
  177.0717 2.5 99
  178.0771 12.4 491
  179.0874 1.8 71
  181.069 2.6 103
  187.0584 0.5 19
  188.0622 1.3 51
  189.0693 13.2 523
  190.0771 2.9 114
  191.0843 2.8 111
  194.0736 1.1 43
  200.061 1.6 63
  201.0718 2.7 107
  202.0783 12.1 479
  203.085 2.5 99
  205.0655 1.4 55
  207.0837 0.9 35
  213.071 2.9 114
  214.076 1.1 43
  215.0854 7.9 313
  216.0898 0.7 27
  218.0734 1.3 51
  219.0775 0.9 35
  226.0811 3.3 130
  227.0824 1.2 47
  228.0953 1.4 55
  229.1037 1 39
  231.0782 1.5 59
  232.0872 0.8 31
  239.0872 1.8 71
//