MassBank Record: MSBNK-BAFG-CSL2311095286
ACCESSION: MSBNK-BAFG-CSL2311095286
RECORD_TITLE: 6alpha-Methylprednisolone; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.09
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$NAME: 6alpha-Methylprednisolone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C22H30O5
CH$EXACT_MASS: 374.2093
CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14
CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
CH$LINK: CAS
83-43-2
CH$LINK: INCHIKEY
VHRSUDSXCMQTMA-PJHHCJLFSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 375.2166
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: splash10-0avl-1920000000-bd8f6cc5624015e8d583
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
65.0425 0.6 41
67.0582 1 69
77.0404 5.6 388
79.0546 3.5 242
81.071 1.3 90
91.0551 14.4 999
91.0778 0.6 41
93.0701 2.6 180
95.0856 0.6 41
103.0558 1.5 104
104.0647 0.5 34
105.0695 9.8 679
105.101 0.5 34
107.0478 0.8 55
107.0843 2.5 173
111.0813 0.4 27
115.0534 9.1 631
116.0616 2 138
117.0691 3.6 249
117.0924 0.5 34
119.0837 1.8 124
121.0637 8.7 603
123.079 0.4 27
127.0539 1.5 104
128.0608 5.6 388
129.0676 5.1 353
130.0778 1 69
131.0469 1.6 111
131.0842 2.5 173
132.0543 0.5 34
133.0673 0.6 41
133.0996 1.6 111
135.0797 7 485
137.0571 0.6 41
141.0691 5.6 388
142.0756 5.4 374
143.0827 1.3 90
144.0566 2.2 152
145.064 5.5 381
145.0922 0.6 41
146.0714 4.7 326
147.0792 0.8 55
152.0613 2.3 159
153.0682 2.3 159
154.0761 1.6 111
155.0828 1.9 131
157.0639 2.8 194
157.1007 0.9 62
158.071 4.9 339
159.0787 2.4 166
159.117 0.4 27
161.0951 3 208
165.0684 6.3 437
166.0762 2.2 152
167.0852 1.9 131
168.0906 1 69
169.0635 1.6 111
169.1 0.8 55
170.071 1.4 97
171.0795 3 208
172.0886 2.7 187
173.0953 0.9 62
177.068 0.7 48
178.0767 4.9 339
179.0835 3.2 222
180.0945 1.2 83
181.0631 5.9 409
181.101 1.4 97
182.0705 1.6 111
183.0784 1.6 111
185.0954 3.4 235
187.1125 0.7 48
189.0694 1.9 131
190.0774 1.7 117
191.0839 2.6 180
192.0918 2.2 152
193.1 3.2 222
194.0698 2.4 166
194.1087 0.8 55
195.0795 5.9 409
196.086 2.3 159
197.0955 1.2 83
201.0669 0.6 41
202.0771 2.5 173
203.0851 2.2 152
204.0906 0.8 55
205.062 0.5 34
205.1001 2.4 166
206.0735 0.6 41
206.1061 0.8 55
207.0781 2.3 159
207.1166 0.6 41
208.0865 3.3 228
209.0945 6.5 450
210.1001 1.2 83
211.1097 1.2 83
215.084 1.4 97
216.0942 1.1 76
217.1009 0.8 55
218.0723 0.8 55
218.106 0.6 41
219.0789 1.6 111
219.1151 0.7 48
220.0885 1.1 76
221.094 2.9 201
222.102 2.2 152
223.1102 2.8 194
224.1229 0.7 48
228.0931 0.4 27
229.1014 0.4 27
231.0805 0.6 41
231.1192 0.4 27
232.0847 0.6 41
233.097 0.9 62
233.1406 0.4 27
234.1027 0.9 62
235.1118 2.1 145
236.1197 1.1 76
237.122 0.7 48
244.0857 0.5 34
245.0951 1.7 117
246.0981 0.5 34
249.1246 0.6 41
250.1356 0.9 62
259.1122 0.8 55
265.1593 1.1 76
//