MassBank Record: MSBNK-BAFG-CSL2311109908
ACCESSION: MSBNK-BAFG-CSL2311109908
RECORD_TITLE: Dexamethasone; LC-ESI-QTOF; MS2; 50 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$NAME: Dexamethasone
CH$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+/m1/s1
CH$LINK: CAS
50-02-2
CH$LINK: INCHIKEY
UREBDLICKHMUKA-CXSFZGCWSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 9.089 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: splash10-00dj-0970000000-2c155d066098e0dbb5a3
PK$NUM_PEAK: 241
PK$PEAK: m/z int. rel.int.
43.0298 2.3 45
55.0289 0.6 11
57.0432 0.5 9
67.0602 2.6 50
69.0396 1.5 29
69.0749 1 19
71.0558 0.6 11
77.0438 3.7 72
79.0596 4.2 82
81.0753 2.4 47
83.055 1.2 23
91.0582 13 254
93.0732 8.2 160
95.053 2.3 45
95.0888 5.8 113
97.0682 1.4 27
99.0483 0.5 9
103.0574 1 19
105.0731 13.5 264
107.0514 2.1 41
107.0885 13.2 258
109.0681 2.7 52
109.1037 3.3 64
111.0855 1.6 31
115.058 3.2 62
116.0643 1.2 23
117.0717 4.7 92
119.0523 0.7 13
119.0881 16.1 315
121.0675 28.7 562
121.1026 3.4 66
123.0834 3.3 64
125.0614 2.5 48
125.0991 0.6 11
127.0552 1.5 29
128.0635 7.9 154
129.0708 5.2 101
130.0798 1.3 25
131.0508 1.1 21
131.0878 9.8 191
132.06 2.7 52
133.066 4 78
133.1031 3.8 74
134.0752 0.6 11
135.0825 10.4 203
137.0647 1 19
137.0982 2.6 50
141.0716 5 97
142.0786 2.2 43
143.0865 12.2 238
144.0588 1.9 37
145.0655 10.4 203
145.1022 5.1 99
146.0741 2.3 45
147.082 51 999
149.0979 3.6 70
151.0746 1.7 33
152.061 0.5 9
153.0697 1.7 33
153.089 0.6 11
154.0784 1 19
155.0851 6.5 127
156.0574 0.8 15
156.0935 1.2 23
157.0654 1.2 23
157.1016 4 78
158.0733 8.7 170
159.0817 18.5 362
159.1175 0.5 9
160.0925 0.9 17
161.0961 10.2 199
163.0748 1.4 27
165.0693 4.3 84
166.0761 1.3 25
167.0877 4.7 92
168.0593 0.9 17
168.0967 0.9 17
169.0667 2.5 48
169.1017 2.8 54
170.0717 2.2 43
171.0813 24.5 479
171.1207 0.5 9
172.0907 2.2 43
173.0968 13.9 272
175.0785 0.8 15
175.1118 1.4 27
177.0932 1.4 27
178.0795 3.7 72
179.0867 9.1 178
180.0919 2.5 48
181.0647 2.8 54
181.1023 3.4 66
182.0712 3.5 68
182.1147 0.8 15
183.0802 6.7 131
183.1156 0.7 13
184.0889 2.3 45
185.0966 10.9 213
186.1051 0.7 13
187.0766 2.5 48
187.1112 3.4 66
189.0708 4 78
190.0792 2.5 48
191.0841 4.1 80
192.0927 4.7 92
193.1029 6.7 131
194.0724 1.6 31
194.1075 4.3 84
195.0798 8.2 160
195.1172 3.7 72
196.0873 7.9 154
197.0964 11.7 229
198.1027 2.3 45
199.0807 0.6 11
199.1121 2.6 50
202.0788 2.4 47
203.0856 4 78
204.0936 8.9 174
205.1016 4.2 82
206.0704 1 19
206.1127 3 58
207.0815 4 78
207.1147 4.5 88
208.0883 11.2 219
208.1219 1 19
209.095 14 274
209.1316 4.5 88
210.1036 8.3 162
211.0759 0.8 15
211.1105 9.3 182
212.1202 3 58
213.0897 0.9 17
213.1265 4.6 90
215.0841 1.6 31
215.1031 2.2 43
216.0937 2.2 43
217.1011 2.9 56
218.075 0.9 17
218.1108 1.6 31
219.0812 2.9 56
219.1179 7.5 146
220.0871 3.2 62
220.1265 1.5 29
221.0956 11.6 227
221.1308 2.4 47
222.1041 27.2 532
223.1121 13.6 266
224.084 1 19
224.1182 5.2 101
225.094 1.3 25
225.1261 4.6 90
226.1004 2.1 41
226.1311 0.6 11
227.1048 1.1 21
227.142 1.9 37
228.0936 0.9 17
229.0994 3.2 62
230.1092 2.3 45
231.0787 1.7 33
231.1171 2.9 56
232.0885 2 39
232.128 1.4 27
233.096 7.2 141
233.1336 1.7 33
234.1033 6.8 133
234.1437 0.8 15
235.1117 15.6 305
235.1495 1.1 21
236.1196 3.3 64
236.1484 0.9 17
237.0923 0.7 13
237.1272 18.2 356
238.1012 1.1 21
238.1302 1.1 21
239.0983 1.1 21
239.1433 4.8 94
240.1017 1.2 23
241.1035 1.1 21
241.1233 0.8 15
242.1099 1.6 31
243.1143 3.2 62
244.1233 2.2 43
245.0986 4 78
245.1312 2.6 50
246.103 4 78
246.1356 1.1 21
247.111 9.5 186
248.1188 9.4 184
249.1276 7.1 139
250.1352 1.6 31
251.1118 0.8 15
251.1433 2.7 52
252.1501 2.1 41
253.1212 2.1 41
253.1575 1.5 29
254.1081 0.5 9
255.1237 0.6 11
256.0819 0.7 13
256.1256 0.7 13
257.0949 0.8 15
257.1369 1.2 23
258.1072 1 19
258.1401 0.9 17
259.1103 5.8 113
259.1492 0.6 11
260.1178 3.7 72
261.1248 8.9 174
261.1614 1.5 29
262.1339 7.4 144
263.1087 1.4 27
263.1423 16.4 321
264.1494 3 58
265.1218 0.8 15
265.1558 0.7 13
266.1669 0.8 15
267.1361 1 19
269.1417 0.7 13
270.0926 0.5 9
271.1114 3.1 60
272.1196 1.6 31
273.1252 2.3 45
274.1363 2.7 52
275.1116 0.5 9
275.1424 3.1 60
276.1187 0.6 11
276.1499 3 58
277.1194 0.8 15
277.1558 4.2 82
278.1646 2.6 50
279.1734 3.8 74
281.1528 1.2 23
285.1262 1.7 33
286.1339 2.7 52
287.1498 0.7 13
289.1209 0.9 17
289.1549 1.6 31
291.1393 1.4 27
291.1758 1.3 25
301.163 1.2 23
304.1485 1.1 21
307.1723 0.5 9
//
