ACCESSION: MSBNK-BAFG-CSL23111010877
RECORD_TITLE: Beclomethasone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-024s-0590000000-b0abf56d615c72e12a6a
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  91.054 0.5 79
  93.0724 0.5 79
  95.0857 0.4 63
  101.0582 0.8 126
  105.0684 0.5 79
  107.0845 1.1 174
  109.1023 0.8 126
  119.0866 1 158
  121.064 3.9 618
  123.0795 0.4 63
  133.0633 0.7 111
  133.1023 0.7 111
  135.081 2.1 333
  137.0963 0.4 63
  143.0764 0.5 79
  145.0634 1 158
  146.0706 0.4 63
  147.0818 6.3 999
  151.075 1.4 222
  157.1006 0.4 63
  159.083 1.1 174
  161.095 1.7 269
  171.0797 3.7 586
  171.1184 0.5 79
  173.097 2.2 348
  179.0862 0.6 95
  183.0814 0.7 111
  185.0962 1.5 237
  187.1089 0.8 126
  195.0823 0.5 79
  196.0938 0.9 142
  197.0963 1.8 285
  199.1123 0.8 126
  205.1031 0.5 79
  207.057 0.5 79
  208.0898 0.8 126
  209.0963 1.4 222
  209.1348 0.4 63
  210.1078 0.8 126
  211.1116 2.7 428
  213.1299 0.8 126
  215.1087 0.8 126
  219.1126 0.6 95
  219.1185 0.5 79
  221.0923 1.5 237
  222.1009 1.3 206
  223.1093 2 317
  224.1228 1.3 206
  233.1008 0.4 63
  235.1138 2 317
  236.1148 0.9 142
  237.128 3.5 555
  239.1065 0.6 95
  239.1422 4.5 713
  243.1199 0.5 79
  246.1415 0.5 79
  247.115 0.5 79
  248.1097 0.6 95
  248.12 0.9 142
  249.1293 2.1 333
  251.1455 0.7 111
  251.1778 0.4 63
  255.125 0.4 63
  259.1151 0.7 111
  260.1202 0.8 126
  261.1252 1.1 174
  261.164 0.6 95
  262.1334 1.8 285
  263.1431 5.2 824
  264.1475 0.9 142
  271.1379 0.4 63
  274.1362 0.7 111
  276.1568 1.6 253
  277.1601 3.4 539
  278.172 1.5 237
  279.1446 0.9 142
  279.176 5.1 808
  286.136 1 158
  289.1563 1 158
  291.1407 0.7 111
  291.1765 1.9 301
  295.1735 0.6 95
  307.1715 1 158
  309.1819 0.5 79
  319.1731 0.8 126
  337.1839 0.4 63
//