ACCESSION: MSBNK-BAFG-CSL23111010873
RECORD_TITLE: Beclomethasone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-00di-0980000000-10d44fe53cbbf025d07f
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  79.0523 0.6 124
  91.0538 1.2 249
  93.0697 0.7 145
  95.085 0.6 124
  101.057 0.5 104
  103.0562 0.4 83
  105.0689 1.2 249
  107.0859 1 208
  115.0531 0.6 124
  117.0666 0.4 83
  119.0862 1.7 353
  121.0646 3.6 749
  121.1002 0.5 104
  123.0819 0.4 83
  129.0717 0.4 83
  131.0845 0.6 124
  132.054 0.4 83
  133.0668 0.4 83
  133.1028 0.7 145
  135.0794 1.7 353
  137.0955 0.4 83
  141.069 0.4 83
  143.0863 0.7 145
  145.0633 1 208
  145.1017 0.9 187
  147.0804 4.8 999
  151.0754 0.9 187
  155.0839 0.7 145
  158.068 0.4 83
  159.0803 1.3 270
  161.0969 1.4 291
  167.0849 0.6 124
  169.0989 0.7 145
  171.0805 2.6 541
  173.0962 1.1 228
  178.0788 0.4 83
  179.0871 0.9 187
  182.071 0.7 145
  185.0913 1 208
  187.1129 0.4 83
  193.1013 1 208
  195.0806 1.5 312
  196.0883 0.8 166
  197.0946 1.2 249
  207.0782 0.5 104
  208.0887 0.8 166
  209.0978 2 416
  210.1049 0.9 187
  211.1126 1.6 333
  217.0974 0.8 166
  219.1193 0.6 124
  221.0929 1.7 353
  222.105 1.8 374
  223.1106 1.8 374
  224.1189 0.9 187
  225.088 0.5 104
  225.1322 0.6 124
  229.1168 0.4 83
  230.1082 0.5 104
  231.1153 0.6 124
  232.085 0.7 145
  233.0952 0.7 145
  234.1042 0.7 145
  235.1117 1.8 374
  237.1265 1.6 333
  239.1403 1.3 270
  243.1131 0.4 83
  247.1127 1.1 228
  248.1223 1.2 249
  249.1279 1.4 291
  251.145 0.9 187
  259.1132 0.7 145
  260.1191 0.9 187
  261.1286 1.1 228
  262.1374 1 208
  263.1431 2.8 582
  264.1524 1.1 228
  271.106 0.6 124
  274.1374 0.4 83
  276.1556 0.8 166
  277.1222 0.4 83
  277.1544 0.4 83
//