ACCESSION: MSBNK-BAFG-CSL23111010867
RECORD_TITLE: Beclomethasone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00vl-1930000000-4e357cf93b4aba02f86a
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  43.0175 0.4 137
  77.0382 1.9 654
  79.0544 0.5 172
  91.0548 2.9 999
  93.0704 0.7 241
  103.0554 0.8 275
  105.0704 1.1 378
  115.0539 1.6 551
  117.0706 0.7 241
  119.086 0.8 275
  121.0651 2.8 964
  127.0553 0.7 241
  128.0606 1.6 551
  129.0705 1 344
  132.0549 0.7 241
  141.0704 1.5 516
  142.0795 0.7 241
  143.0866 0.5 172
  144.0589 0.4 137
  145.0656 0.6 206
  146.0739 0.6 206
  147.0791 1.3 447
  152.0636 1 344
  153.0713 1 344
  155.086 0.5 172
  158.07 1 344
  159.081 0.6 206
  161.0965 0.5 172
  165.0704 2 688
  166.0796 0.7 241
  167.0866 0.5 172
  169.0625 0.7 241
  171.0765 0.4 137
  177.0711 0.5 172
  178.0768 1.1 378
  179.0858 1.6 551
  181.065 1.2 413
  182.0763 0.4 137
  189.0708 0.9 310
  191.0888 0.7 241
  194.0711 0.5 172
  195.0834 1 344
  202.0786 1 344
  203.0874 0.8 275
  206.0707 0.4 137
  207.0834 0.6 206
  208.0875 0.6 206
  209.0963 1.1 378
  215.0836 1.2 413
  216.093 0.7 241
  221.0937 0.7 241
  228.0929 0.4 137
  229.1005 1 344
  231.0802 1.3 447
  232.089 0.7 241
  233.0961 0.7 241
  234.1063 0.8 275
  235.1068 0.5 172
  245.1001 0.4 137
  247.1095 0.4 137
  248.1159 0.5 172
  249.1298 0.5 172
//