ACCESSION: MSBNK-BAFG-CSL23111010879
RECORD_TITLE: Beclomethasone; 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$NAME: Beclomethasone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₂H₂₉ClO₅
CH$EXACT_MASS: 408.1704
CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C
CH$IUPAC: InChI=1S/C22H29ClO5/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
CH$LINK: CAS 4419-39-0
CH$LINK: INCHIKEY NBMKJKDGKREAPL-UHFFFAOYSA-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 9.326 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 409.1776
MS$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$SPLASH: splash10-00or-2920000000-0718310139bb2f7c8d4b
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  65.0388 0.7 218
  77.0384 3 936
  79.0534 0.7 218
  91.0546 3.2 999
  93.0701 0.5 156
  103.0532 0.6 187
  105.0706 0.7 218
  107.0468 0.6 187
  115.0542 2.3 718
  121.0645 1.3 405
  127.054 0.6 187
  128.0629 2.7 842
  129.0694 0.7 218
  131.0471 0.6 187
  141.0698 1 312
  142.0779 0.5 156
  151.0537 0.4 124
  152.0638 1.7 530
  153.0721 1 312
  157.06 0.4 124
  165.0712 3 936
  167.0854 0.5 156
  176.0653 0.6 187
  177.0696 0.9 280
  178.0783 1.8 561
  179.0835 0.5 156
  181.0628 0.6 187
  189.0691 2.3 718
  190.0765 0.6 187
  194.0731 0.5 156
  195.0775 0.4 124
  202.0786 1.4 437
  203.0885 0.6 187
  215.0852 1.5 468
  218.0764 0.5 156
  226.0814 0.5 156
  228.0982 0.9 280
  231.0811 1 312
//