MassBank Record: MSBNK-BAFG-CSL2311109125
ACCESSION: MSBNK-BAFG-CSL2311109125
RECORD_TITLE: Betamethasone; LC-ESI-QTOF; MS2; 130 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$NAME: Betamethasone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C22H29FO5
CH$EXACT_MASS: 392.1999
CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
CH$IUPAC: InChI=1S/C22H29FO5/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/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
CH$LINK: CAS
378-44-9
CH$LINK: INCHIKEY
UREBDLICKHMUKA-DVTGEIKXSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 9.016 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 393.2072
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: splash10-00or-3910000000-a30704976b96cdd8a17d
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
43.0311 1.2 46
51.0326 4 154
55.028 0.5 19
65.0443 7.5 290
67.0603 0.6 23
75.0305 1.1 42
77.0438 25.8 999
78.05 4.1 158
79.0593 3.1 120
81.0735 0.5 19
89.0438 2.6 100
91.0574 18.2 704
93.0736 0.8 30
94.0416 0.4 15
101.0404 0.7 27
102.048 3.7 143
103.056 5.3 205
104.0636 1.1 42
105.0722 1.2 46
107.0497 1.2 46
109.0486 0.9 34
115.055 25.8 999
116.0636 1.3 50
117.0723 1 38
121.0656 2.8 108
126.0471 1.9 73
127.0549 7.6 294
128.0624 17 658
129.0708 2.1 81
131.051 4.2 162
132.059 0.9 34
133.0411 0.5 19
133.0479 0.9 34
139.0568 3.1 120
140.0656 0.4 15
141.0711 5.1 197
144.0565 0.9 34
145.0634 0.7 27
146.055 0.7 27
150.0495 1.2 46
151.0552 5.5 212
152.0631 14.5 561
153.0725 3 116
157.066 1 38
163.0556 2.6 100
164.0617 2.8 108
165.0704 16 619
166.0712 0.4 15
168.0566 1.1 42
175.0549 0.5 19
176.0618 5.1 197
177.0697 3 116
178.0784 9.4 363
179.0864 1.2 46
181.0675 1.8 69
187.056 1 38
188.0624 1.8 69
189.0707 13.7 530
190.0808 1.5 58
191.0868 1.7 65
194.0699 0.8 30
199.0502 0.4 15
200.0637 2.7 104
201.0737 2.4 92
202.0778 11.3 437
203.0899 0.7 27
205.0689 1.1 42
207.0805 0.8 30
213.0702 2.9 112
214.0762 0.5 19
215.0863 5.6 216
218.0799 0.8 30
219.0811 0.6 23
226.0754 3.6 139
227.0871 1 38
228.0906 1.1 42
229.1098 0.7 27
231.0783 1.1 42
239.0843 1.2 46
242.0762 0.6 23
//