MassBank Record: MSBNK-BAFG-CSL23111010868
ACCESSION: MSBNK-BAFG-CSL23111010868
RECORD_TITLE: Beclomethasone; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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: splash10-002o-0494000000-d875378485e0defd7690
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
101.059 1.6 108
107.0843 0.6 40
109.1016 0.7 47
115.0485 0.4 27
119.0841 0.6 40
121.0643 2 135
121.1014 0.4 27
123.0796 0.9 61
133.0655 0.5 33
135.0785 2.5 169
137.0931 0.6 40
143.0928 0.5 33
145.1018 0.6 40
147.0808 4.5 305
151.0774 1.6 108
153.0937 0.9 61
159.0761 0.7 47
161.0946 1.6 108
169.0581 0.6 40
169.0836 0.6 40
171.0799 3.1 210
171.1157 0.5 33
173.0953 2 135
177.0875 0.5 33
185.0954 2 135
187.0725 0.6 40
187.1116 1.3 88
195.0789 0.5 33
197.0963 1.5 101
199.1109 0.7 47
209.0983 1.1 74
211.1108 2.2 149
213.1271 0.9 61
215.1057 0.9 61
221.0937 1 67
222.0959 0.4 27
223.1112 2.1 142
224.1178 0.7 47
225.128 1.5 101
233.0822 0.5 33
235.0983 0.5 33
235.1148 1 67
237.1269 4.3 292
239.1423 6.1 414
243.1253 0.4 27
247.1021 0.5 33
248.1191 0.5 33
249.1256 2.5 169
251.1494 0.8 54
253.1632 0.8 54
255.1402 0.6 40
259.1047 0.5 33
260.1136 0.6 40
261.1251 1.1 74
262.1309 0.4 27
262.1418 1.4 95
263.1413 5.5 373
264.1594 0.6 40
267.1369 0.9 61
274.1336 0.6 40
275.1454 1.9 129
276.1432 0.9 61
277.1609 4.2 285
278.1676 2.7 183
279.173 11.4 774
286.135 0.7 47
289.1592 2.9 197
291.1711 4.2 285
295.1666 2.1 142
297.175 0.4 27
301.1551 2.7 183
307.1727 2.2 149
309.1838 1.3 88
319.1704 3.7 251
337.1764 5.8 394
355.1883 2.4 163
391.1666 14.7 999
//
system version 2.2.8-SNAPSHOT