ACCESSION: MSBNK-BAFG-CSL23111010878
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$SPLASH: splash10-00g1-0591000000-0761a3a60c735331daca
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  91.0532 1 195
  95.0845 0.5 97
  101.06 0.4 78
  105.0703 0.8 156
  107.0853 0.8 156
  109.1018 0.4 78
  115.0543 0.4 78
  119.0841 1.1 215
  121.0652 2.9 568
  121.0983 0.4 78
  135.0803 1.6 313
  143.0856 0.5 97
  145.0652 0.6 117
  145.1017 0.8 156
  146.0725 0.7 137
  147.0795 5.1 999
  151.0756 0.9 176
  158.0771 0.5 97
  159.0799 1.4 274
  161.0969 1.2 235
  171.0797 2.6 509
  171.1152 0.4 78
  173.0956 1.4 274
  179.0843 0.6 117
  185.0952 1.4 274
  193.1002 0.8 156
  195.0769 0.4 78
  196.087 0.5 97
  197.0951 1.1 215
  205.1 0.4 78
  207.063 0.5 97
  208.0876 1.1 215
  209.0992 1.9 372
  210.1046 0.7 137
  211.1104 1.5 293
  215.0998 0.6 117
  217.0984 0.4 78
  219.1128 0.4 78
  221.1007 1.1 215
  222.103 0.7 137
  223.1116 2 391
  224.1157 1.5 293
  233.0942 0.7 137
  234.11 0.5 97
  235.1102 1.7 333
  236.1179 0.5 97
  237.1278 2.5 489
  239.1433 3 587
  247.1112 0.5 97
  248.1229 1.3 254
  249.1229 1.9 372
  253.1551 0.8 156
  259.1102 0.7 137
  261.125 0.8 156
  261.1618 0.6 117
  262.133 1.6 313
  263.1427 3.3 646
  264.1502 0.8 156
  267.1419 0.6 117
  274.1324 0.9 176
  275.1135 0.4 78
  275.1449 0.9 176
  276.152 0.8 156
  277.1158 0.4 78
  277.1618 1.4 274
  278.1535 0.5 97
  278.169 0.9 176
  279.1752 4.3 842
  289.1488 0.4 78
  289.1635 0.8 156
  291.1747 1.5 293
  295.1667 0.9 176
  301.155 0.7 137
  307.1656 1.4 274
  319.1684 1.4 274
  337.1782 1.3 254
  355.1981 0.5 97
  391.1647 3.5 685
//