ACCESSION: MSBNK-BAFG-CSL23111010870
RECORD_TITLE: Beclomethasone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-00dj-1970000000-51f81051a565dfe43ebe
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  77.0385 0.4 124
  91.0541 1.9 593
  93.0705 0.6 187
  95.0838 0.5 156
  105.0709 1.2 374
  107.0839 0.6 187
  115.0527 0.5 156
  117.0714 0.6 187
  119.0856 1.2 374
  121.0655 3.2 999
  128.0635 1 312
  131.0821 0.5 156
  133.1027 0.5 156
  135.0799 0.9 280
  141.0678 0.9 280
  142.079 0.9 280
  143.0867 0.7 218
  145.0666 1 312
  147.0805 2.1 655
  153.0719 0.5 156
  158.0747 0.6 187
  159.0847 0.6 187
  161.0959 0.6 187
  165.0699 0.6 187
  171.0808 1.4 437
  173.097 1.3 405
  178.0787 0.7 218
  179.0832 0.9 280
  181.0666 0.5 156
  185.0921 0.9 280
  190.0772 0.5 156
  191.0854 0.7 218
  193.1046 0.6 187
  194.0753 0.6 187
  195.0812 1.3 405
  196.0896 0.6 187
  197.0959 1.1 343
  202.0801 0.4 124
  204.0957 0.5 156
  205.1053 0.6 187
  207.0828 0.7 218
  208.086 0.5 156
  209.0954 1.9 593
  210.1058 0.6 187
  215.0931 0.4 124
  216.0952 0.6 187
  217.1029 0.5 156
  218.072 0.6 187
  219.0838 1 312
  221.0945 0.6 187
  221.1038 0.4 124
  222.1034 1.3 405
  223.1149 0.7 218
  224.1232 0.6 187
  228.0944 0.4 124
  230.1026 0.5 156
  231.1085 0.7 218
  233.0918 1.4 437
  234.1022 0.8 249
  235.1139 0.7 218
  237.1321 0.6 187
  246.1043 1.1 343
  247.1152 1 312
  248.1232 1.6 499
  249.1302 0.8 249
  259.1131 0.6 187
  261.1294 0.7 218
  262.1341 0.6 187
  263.1455 1.5 468
  264.1505 0.5 156
//