MassBank Record: MSBNK-BAFG-CSL23111010869
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
//