ACCESSION: MSBNK-BAFG-CSL23111010874
RECORD_TITLE: Beclomethasone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0604-1950000000-3c5898070acb408fb292
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  77.0386 1.3 316
  79.0543 0.6 146
  91.0539 3.2 779
  93.0687 0.6 146
  95.0822 0.5 121
  105.0696 2.2 536
  115.0545 1.9 462
  117.0699 1.3 316
  119.084 2.1 511
  121.0651 4.1 999
  128.0613 1.4 341
  129.0714 0.9 219
  131.05 0.6 146
  132.0551 0.8 194
  141.0709 1.4 341
  142.0764 0.6 146
  143.0845 0.7 170
  144.0596 0.4 97
  145.064 0.9 219
  146.0744 0.4 97
  147.0818 1.8 438
  153.0721 0.8 194
  155.0823 0.9 219
  157.1046 0.5 121
  158.0706 0.8 194
  161.0953 0.7 170
  165.0686 0.8 194
  167.084 0.5 121
  169.0665 0.6 146
  171.0782 1.1 268
  178.0808 1.4 341
  179.0876 0.9 219
  181.063 0.7 170
  181.1046 0.5 121
  182.0772 0.6 146
  183.0827 0.5 121
  185.0976 0.5 121
  189.066 0.7 170
  191.0847 1.2 292
  193.1008 0.7 170
  194.0701 1.2 292
  195.0798 1.6 389
  196.0921 0.5 121
  202.0798 0.7 170
  204.0923 0.5 121
  205.0979 0.7 170
  206.1061 0.5 121
  207.0797 1.1 268
  208.0866 1.2 292
  209.0965 1.7 414
  210.1004 0.6 146
  215.0813 0.4 97
  216.0939 0.4 97
  218.072 0.5 121
  219.0811 0.6 146
  219.1179 0.4 97
  221.0953 1.5 365
  222.0994 0.7 170
  223.1087 0.6 146
  224.1217 0.4 97
  229.105 0.6 146
  231.1141 0.5 121
  232.0869 0.8 194
  233.097 1.3 316
  234.1052 0.5 121
  235.1138 0.8 194
  243.1166 0.6 146
  245.0938 0.8 194
  246.1036 0.5 121
  247.1124 1.3 316
  248.1227 1 243
  263.1447 0.6 146
//