ACCESSION: MSBNK-BAFG-CSL23111010868
RECORD_TITLE: Beclomethasone; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-002o-0494000000-d875378485e0defd7690
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  101.059 1.6 108
  107.0843 0.6 40
  109.1016 0.7 47
  115.0485 0.4 27
  119.0841 0.6 40
  121.0643 2 135
  121.1014 0.4 27
  123.0796 0.9 61
  133.0655 0.5 33
  135.0785 2.5 169
  137.0931 0.6 40
  143.0928 0.5 33
  145.1018 0.6 40
  147.0808 4.5 305
  151.0774 1.6 108
  153.0937 0.9 61
  159.0761 0.7 47
  161.0946 1.6 108
  169.0581 0.6 40
  169.0836 0.6 40
  171.0799 3.1 210
  171.1157 0.5 33
  173.0953 2 135
  177.0875 0.5 33
  185.0954 2 135
  187.0725 0.6 40
  187.1116 1.3 88
  195.0789 0.5 33
  197.0963 1.5 101
  199.1109 0.7 47
  209.0983 1.1 74
  211.1108 2.2 149
  213.1271 0.9 61
  215.1057 0.9 61
  221.0937 1 67
  222.0959 0.4 27
  223.1112 2.1 142
  224.1178 0.7 47
  225.128 1.5 101
  233.0822 0.5 33
  235.0983 0.5 33
  235.1148 1 67
  237.1269 4.3 292
  239.1423 6.1 414
  243.1253 0.4 27
  247.1021 0.5 33
  248.1191 0.5 33
  249.1256 2.5 169
  251.1494 0.8 54
  253.1632 0.8 54
  255.1402 0.6 40
  259.1047 0.5 33
  260.1136 0.6 40
  261.1251 1.1 74
  262.1309 0.4 27
  262.1418 1.4 95
  263.1413 5.5 373
  264.1594 0.6 40
  267.1369 0.9 61
  274.1336 0.6 40
  275.1454 1.9 129
  276.1432 0.9 61
  277.1609 4.2 285
  278.1676 2.7 183
  279.173 11.4 774
  286.135 0.7 47
  289.1592 2.9 197
  291.1711 4.2 285
  295.1666 2.1 142
  297.175 0.4 27
  301.1551 2.7 183
  307.1727 2.2 149
  309.1838 1.3 88
  319.1704 3.7 251
  337.1764 5.8 394
  355.1883 2.4 163
  391.1666 14.7 999
//