ACCESSION: MSBNK-BAFG-CSL23111010876
RECORD_TITLE: Beclomethasone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00ou-2920000000-559345ac36311344cebe
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  65.04 0.5 116
  77.0378 3.1 720
  79.0536 0.4 92
  91.054 4.3 999
  93.0706 0.4 92
  103.0538 0.9 209
  105.068 0.9 209
  107.0473 0.5 116
  115.0538 3 696
  116.0637 0.5 116
  117.0682 0.7 162
  121.0639 2.5 580
  127.0532 1.4 325
  128.0624 3 696
  129.0686 1 232
  131.0464 1 232
  132.0605 0.4 92
  141.0691 2.4 557
  145.0664 0.5 116
  152.0608 1.7 394
  153.067 1.4 325
  157.0639 0.7 162
  165.0686 3.4 789
  166.076 0.8 185
  169.0628 0.4 92
  176.0626 0.6 139
  178.0776 2.4 557
  179.0815 0.7 162
  181.0679 1.2 278
  189.069 2.5 580
  190.0757 0.8 185
  191.0847 0.8 185
  194.0703 1 232
  195.08 0.6 139
  202.0767 1.5 348
  203.0901 0.5 116
  204.0869 0.5 116
  205.0667 0.5 116
  205.0971 0.6 139
  207.079 0.6 139
  215.0851 2 464
  216.0932 0.5 116
  218.071 0.9 209
  219.079 0.6 139
  226.0764 0.5 116
  228.0861 0.7 162
  231.0863 0.5 116
  243.0745 0.5 116
//