ACCESSION: MSBNK-BAFG-CSL23111010869
RECORD_TITLE: Beclomethasone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00ou-1920000000-3b3d0f3297a7094a7e93
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  77.0383 2.8 621
  79.055 0.7 155
  91.0543 4.5 999
  93.0688 0.5 111
  103.0545 0.8 177
  105.0708 1.1 244
  115.0547 2.9 643
  116.0597 0.6 133
  117.0714 0.6 133
  119.0851 0.7 155
  121.0653 2.6 577
  127.0546 1 222
  128.0638 2.4 532
  129.069 1.4 310
  131.0481 0.7 155
  131.0868 0.4 88
  132.0586 0.6 133
  135.0812 0.6 133
  141.0704 1.6 355
  142.075 0.5 111
  143.087 0.6 133
  145.066 0.8 177
  146.0718 0.7 155
  147.0809 0.6 133
  152.0634 1.2 266
  153.0691 1.2 266
  157.0658 0.5 111
  158.0734 0.4 88
  159.0819 0.6 133
  165.0715 2.3 510
  166.0793 0.6 133
  167.0885 0.5 111
  171.0869 0.4 88
  176.0618 0.4 88
  177.0702 0.7 155
  178.0781 1.6 355
  179.0865 1.2 266
  181.0679 1.1 244
  189.0703 1.5 333
  190.0792 0.9 199
  191.0884 0.8 177
  193.1015 0.7 155
  194.0692 1.2 266
  195.082 0.8 177
  202.0751 1 222
  203.0854 1.2 266
  205.0978 0.5 111
  209.0922 0.5 111
  215.0849 1.3 288
  219.0794 0.5 111
  219.0911 0.4 88
  221.0981 0.7 155
  228.0989 1 222
  229.1004 0.8 177
  231.0806 1.1 244
  232.0832 0.8 177
  233.0984 1.6 355
  247.1142 0.5 111
//