ACCESSION: MSBNK-BAFG-CSL23111010880
RECORD_TITLE: Beclomethasone; 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$NAME: Beclomethasone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 9.326 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$SPLASH: splash10-00or-3920000000-574f3de9473b5d8177eb
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  51.0222 0.9 204
  65.0395 1 227
  77.0377 4.4 999
  91.0536 3.1 703
  103.0556 0.5 113
  115.0535 3.2 726
  116.0625 0.4 90
  121.0637 0.8 181
  127.0548 1.7 385
  128.0616 2.4 544
  129.065 0.4 90
  131.0476 0.6 136
  139.0541 1 227
  141.0683 0.8 181
  151.057 0.8 181
  152.0614 2.1 476
  163.0538 0.7 158
  164.0629 0.5 113
  165.0677 2.3 522
  177.0712 0.5 113
  178.0776 1 227
  181.0631 0.7 158
  189.0709 2.7 613
  202.0748 1.7 385
  203.0856 0.5 113
  213.0713 0.5 113
  215.0875 0.8 181
  218.0759 0.5 113
  226.0788 0.8 181
  231.077 0.4 90
//