MassBank Record: MSBNK-BAFG-CSL23111010879
ACCESSION: MSBNK-BAFG-CSL23111010879
RECORD_TITLE: Beclomethasone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-00or-2920000000-0718310139bb2f7c8d4b
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
65.0388 0.7 218
77.0384 3 936
79.0534 0.7 218
91.0546 3.2 999
93.0701 0.5 156
103.0532 0.6 187
105.0706 0.7 218
107.0468 0.6 187
115.0542 2.3 718
121.0645 1.3 405
127.054 0.6 187
128.0629 2.7 842
129.0694 0.7 218
131.0471 0.6 187
141.0698 1 312
142.0779 0.5 156
151.0537 0.4 124
152.0638 1.7 530
153.0721 1 312
157.06 0.4 124
165.0712 3 936
167.0854 0.5 156
176.0653 0.6 187
177.0696 0.9 280
178.0783 1.8 561
179.0835 0.5 156
181.0628 0.6 187
189.0691 2.3 718
190.0765 0.6 187
194.0731 0.5 156
195.0775 0.4 124
202.0786 1.4 437
203.0885 0.6 187
215.0852 1.5 468
218.0764 0.5 156
226.0814 0.5 156
228.0982 0.9 280
231.0811 1 312
//