MassBank Record: MSBNK-BAFG-CSL23111010870
ACCESSION: MSBNK-BAFG-CSL23111010870
RECORD_TITLE: Beclomethasone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-00dj-1970000000-51f81051a565dfe43ebe
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
77.0385 0.4 124
91.0541 1.9 593
93.0705 0.6 187
95.0838 0.5 156
105.0709 1.2 374
107.0839 0.6 187
115.0527 0.5 156
117.0714 0.6 187
119.0856 1.2 374
121.0655 3.2 999
128.0635 1 312
131.0821 0.5 156
133.1027 0.5 156
135.0799 0.9 280
141.0678 0.9 280
142.079 0.9 280
143.0867 0.7 218
145.0666 1 312
147.0805 2.1 655
153.0719 0.5 156
158.0747 0.6 187
159.0847 0.6 187
161.0959 0.6 187
165.0699 0.6 187
171.0808 1.4 437
173.097 1.3 405
178.0787 0.7 218
179.0832 0.9 280
181.0666 0.5 156
185.0921 0.9 280
190.0772 0.5 156
191.0854 0.7 218
193.1046 0.6 187
194.0753 0.6 187
195.0812 1.3 405
196.0896 0.6 187
197.0959 1.1 343
202.0801 0.4 124
204.0957 0.5 156
205.1053 0.6 187
207.0828 0.7 218
208.086 0.5 156
209.0954 1.9 593
210.1058 0.6 187
215.0931 0.4 124
216.0952 0.6 187
217.1029 0.5 156
218.072 0.6 187
219.0838 1 312
221.0945 0.6 187
221.1038 0.4 124
222.1034 1.3 405
223.1149 0.7 218
224.1232 0.6 187
228.0944 0.4 124
230.1026 0.5 156
231.1085 0.7 218
233.0918 1.4 437
234.1022 0.8 249
235.1139 0.7 218
237.1321 0.6 187
246.1043 1.1 343
247.1152 1 312
248.1232 1.6 499
249.1302 0.8 249
259.1131 0.6 187
261.1294 0.7 218
262.1341 0.6 187
263.1455 1.5 468
264.1505 0.5 156
//
system version 2.2.6-SNAPSHOT