MassBank Record: MSBNK-BAFG-CSL2311109904
ACCESSION: MSBNK-BAFG-CSL2311109904
RECORD_TITLE: Dexamethasone; 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$NAME: Dexamethasone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 9.089 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: splash10-00ds-0790000000-069eb9b039e603c6e43a
PK$NUM_PEAK: 242
PK$PEAK: m/z int. rel.int.
43.0311 1.7 27
67.0613 1.3 20
69.0402 1.2 19
69.0745 1.4 22
71.0552 0.8 12
77.0447 1.6 25
79.0603 2.6 41
81.0757 2 32
83.0549 1 16
85.0699 0.9 14
91.0587 5.7 91
93.074 5.2 83
95.054 2.3 37
95.0888 7.1 114
97.0683 2.3 37
99.0487 1.3 20
103.0568 0.7 11
105.0725 9.2 148
107.0541 1.5 24
107.0884 14 225
109.0679 2.9 46
109.1036 4.3 69
111.0822 1.7 27
115.0563 1.5 24
117.071 2.1 33
119.0479 1 16
119.088 11.8 189
121.0673 20.2 324
121.1033 5.4 86
123.0828 4.4 70
125.0627 3.4 54
125.097 1.6 25
127.0568 0.7 11
128.0638 2.7 43
129.0704 1.3 20
131.0526 0.9 14
131.0869 10.5 168
132.0597 1.2 19
133.0671 5.3 85
133.1018 3.7 59
135.0824 15 241
137.0588 0.8 12
137.0973 4.4 70
139.0767 1.1 17
141.0709 3 48
142.0796 1.5 24
143.0869 6.9 111
144.0571 0.8 12
145.0662 7.1 114
145.1038 4.6 74
146.0737 1.4 22
147.0818 62.1 999
149.0973 7.2 115
151.0765 2.1 33
153.0745 0.8 12
153.0914 3.1 49
154.0783 0.7 11
155.0855 3.2 51
157.0692 1.4 22
157.103 3.1 49
158.0728 2.4 38
159.0816 19.8 318
159.1217 0.7 11
160.0882 0.8 12
161.061 0.8 12
161.0971 15.2 244
163.0762 2.4 38
163.1169 1.2 19
165.0867 1.5 24
167.0881 3.4 54
168.0559 0.7 11
169.0665 2.2 35
169.1012 2.8 45
170.0746 1 16
171.0813 34.7 558
171.1163 1.3 20
172.0884 1.4 22
173.0964 21.3 342
175.076 0.7 11
175.1096 1.4 22
177.0905 4.1 65
178.0783 1.1 17
179.0858 4.2 67
180.0923 1.4 22
181.0627 1 16
181.1037 2.5 40
182.0731 0.9 14
183.0795 5.8 93
183.1144 1.3 20
184.0911 1.1 17
185.0621 1.3 20
185.0958 17.5 281
187.0764 6.4 102
187.113 6.4 102
189.0725 1.4 22
189.094 1.5 24
190.077 1 16
191.0876 2.1 33
192.0951 1.4 22
193.1011 4.8 77
194.1103 2.5 40
195.0802 4.1 65
195.115 3.2 51
196.0899 3.8 61
197.0954 14.2 228
197.129 2.1 33
198.1038 1.9 30
199.0787 0.8 12
199.111 5.4 86
201.0912 1.4 22
201.1283 0.7 11
202.0744 0.8 12
203.085 1.4 22
203.1042 0.7 11
204.0934 5.4 86
205.0991 3.7 59
206.0797 0.8 12
206.108 2 32
207.0843 1.5 24
207.1145 4.3 69
208.0884 6.1 98
209.0945 13.8 222
209.1303 6.5 104
210.1055 6.5 104
211.0744 0.8 12
211.1112 15.9 255
212.1209 4 64
213.0877 0.9 14
213.1026 0.8 12
213.1269 9.7 156
215.0882 1.5 24
215.106 3.6 57
216.0975 0.8 12
217.1022 2.2 35
218.1054 1.1 17
219.0821 1.3 20
219.1169 9.3 149
220.0874 2.1 33
220.1276 1.2 19
221.0934 12 193
221.131 3.3 53
222.1033 23.8 382
223.1116 23.2 373
224.1198 6.6 106
225.0928 1.3 20
225.1267 11.2 180
226.1018 1.5 24
226.1367 0.8 12
227.106 0.9 14
227.1423 6.7 107
229.1014 1.6 25
230.1104 2.2 35
231.0811 0.7 11
231.1172 2.9 46
232.0894 0.7 11
232.1 0.7 11
232.1268 0.7 11
233.0971 3.5 56
233.132 1.4 22
234.1029 4.7 75
235.111 21.8 350
235.149 1.9 30
236.1188 3 48
236.1592 1 16
237.1261 46.6 749
238.1001 1.6 25
238.1339 1.2 19
239.1067 2.3 37
239.1425 18 289
240.114 1.2 19
241.121 5.7 91
242.1095 0.8 12
243.1153 1.4 22
244.1239 1.9 30
245.0968 3 48
245.1324 1.9 30
246.1022 2.9 46
246.144 0.8 12
247.1105 6.1 98
247.1483 0.8 12
248.1184 7.7 123
249.1257 13.4 215
249.1609 1.7 27
250.1354 2.7 43
250.171 0.7 11
251.1078 1.4 22
251.1424 10.1 162
252.1518 3 48
253.1217 7.1 114
253.1538 4.7 75
255.1378 3.5 56
256.1255 1 16
257.1287 2.4 38
258.1399 1.9 30
259.1113 4.5 72
259.1465 2 32
260.1177 5.2 83
261.0924 1 16
261.1257 10.1 162
261.1604 2.7 43
262.1353 11.2 180
263.107 0.8 12
263.1421 21.8 350
264.1504 4.5 72
265.1226 1.3 20
265.1602 2.7 43
266.1661 1.1 17
267.1354 3.3 53
267.1738 0.9 14
271.1129 2.5 40
271.1401 1.1 17
272.1198 2.6 41
273.1277 2.4 38
273.1666 1.3 20
274.1357 3.8 61
275.108 1 16
275.1443 6.2 99
276.1504 9.1 146
277.1215 2.2 35
277.1605 13.2 212
278.166 10.7 172
279.1408 1.4 22
279.1726 19.8 318
281.153 2.2 35
286.1337 7.4 119
289.1595 6.3 101
290.1278 1.1 17
291.1428 0.8 12
291.1747 9.6 154
293.1496 1.3 20
295.17 2.1 33
296.1765 1.3 20
297.1892 1.4 22
301.1594 5.5 88
304.1458 1.3 20
306.1608 1.3 20
307.1715 5 80
309.183 2.2 35
319.1656 6.9 111
325.1781 1.7 27
337.178 3.6 57
355.1897 1.7 27
//
