MassBank Record: MSBNK-BAFG-CSL23111010877
ACCESSION: MSBNK-BAFG-CSL23111010877
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: splash10-024s-0590000000-b0abf56d615c72e12a6a
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
91.054 0.5 79
93.0724 0.5 79
95.0857 0.4 63
101.0582 0.8 126
105.0684 0.5 79
107.0845 1.1 174
109.1023 0.8 126
119.0866 1 158
121.064 3.9 618
123.0795 0.4 63
133.0633 0.7 111
133.1023 0.7 111
135.081 2.1 333
137.0963 0.4 63
143.0764 0.5 79
145.0634 1 158
146.0706 0.4 63
147.0818 6.3 999
151.075 1.4 222
157.1006 0.4 63
159.083 1.1 174
161.095 1.7 269
171.0797 3.7 586
171.1184 0.5 79
173.097 2.2 348
179.0862 0.6 95
183.0814 0.7 111
185.0962 1.5 237
187.1089 0.8 126
195.0823 0.5 79
196.0938 0.9 142
197.0963 1.8 285
199.1123 0.8 126
205.1031 0.5 79
207.057 0.5 79
208.0898 0.8 126
209.0963 1.4 222
209.1348 0.4 63
210.1078 0.8 126
211.1116 2.7 428
213.1299 0.8 126
215.1087 0.8 126
219.1126 0.6 95
219.1185 0.5 79
221.0923 1.5 237
222.1009 1.3 206
223.1093 2 317
224.1228 1.3 206
233.1008 0.4 63
235.1138 2 317
236.1148 0.9 142
237.128 3.5 555
239.1065 0.6 95
239.1422 4.5 713
243.1199 0.5 79
246.1415 0.5 79
247.115 0.5 79
248.1097 0.6 95
248.12 0.9 142
249.1293 2.1 333
251.1455 0.7 111
251.1778 0.4 63
255.125 0.4 63
259.1151 0.7 111
260.1202 0.8 126
261.1252 1.1 174
261.164 0.6 95
262.1334 1.8 285
263.1431 5.2 824
264.1475 0.9 142
271.1379 0.4 63
274.1362 0.7 111
276.1568 1.6 253
277.1601 3.4 539
278.172 1.5 237
279.1446 0.9 142
279.176 5.1 808
286.136 1 158
289.1563 1 158
291.1407 0.7 111
291.1765 1.9 301
295.1735 0.6 95
307.1715 1 158
309.1819 0.5 79
319.1731 0.8 126
337.1839 0.4 63
//
system version 2.2.6-SNAPSHOT