MassBank Record: MSBNK-BAFG-CSL23111010867
ACCESSION: MSBNK-BAFG-CSL23111010867
RECORD_TITLE: Beclomethasone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-00vl-1930000000-4e357cf93b4aba02f86a
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
43.0175 0.4 137
77.0382 1.9 654
79.0544 0.5 172
91.0548 2.9 999
93.0704 0.7 241
103.0554 0.8 275
105.0704 1.1 378
115.0539 1.6 551
117.0706 0.7 241
119.086 0.8 275
121.0651 2.8 964
127.0553 0.7 241
128.0606 1.6 551
129.0705 1 344
132.0549 0.7 241
141.0704 1.5 516
142.0795 0.7 241
143.0866 0.5 172
144.0589 0.4 137
145.0656 0.6 206
146.0739 0.6 206
147.0791 1.3 447
152.0636 1 344
153.0713 1 344
155.086 0.5 172
158.07 1 344
159.081 0.6 206
161.0965 0.5 172
165.0704 2 688
166.0796 0.7 241
167.0866 0.5 172
169.0625 0.7 241
171.0765 0.4 137
177.0711 0.5 172
178.0768 1.1 378
179.0858 1.6 551
181.065 1.2 413
182.0763 0.4 137
189.0708 0.9 310
191.0888 0.7 241
194.0711 0.5 172
195.0834 1 344
202.0786 1 344
203.0874 0.8 275
206.0707 0.4 137
207.0834 0.6 206
208.0875 0.6 206
209.0963 1.1 378
215.0836 1.2 413
216.093 0.7 241
221.0937 0.7 241
228.0929 0.4 137
229.1005 1 344
231.0802 1.3 447
232.089 0.7 241
233.0961 0.7 241
234.1063 0.8 275
235.1068 0.5 172
245.1001 0.4 137
247.1095 0.4 137
248.1159 0.5 172
249.1298 0.5 172
//