MassBank Record: MSBNK-BAFG-CSL2311095284
ACCESSION: MSBNK-BAFG-CSL2311095284
RECORD_TITLE: 6alpha-Methylprednisolone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-0a4r-1930000000-6becb82c3fae4174e29f
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
55.0598 0.5 63
67.058 0.5 63
77.0418 1.8 227
77.055 0.8 101
79.0561 1.8 227
81.0717 0.7 88
91.0552 7.7 973
93.0698 2.1 265
95.086 1.1 139
103.056 0.9 113
105.0694 6.5 821
107.0485 0.5 63
107.0858 2 252
109.0999 0.5 63
115.0544 3.7 467
116.0602 0.6 75
117.071 2.6 328
119.0841 1.1 139
119.0917 0.6 75
121.0647 7 885
127.054 0.7 88
128.0618 2.2 278
129.0702 2.1 265
130.0811 0.5 63
131.0461 0.7 88
131.0847 2.8 354
132.0579 0.7 88
133.0625 0.5 63
133.1011 2.1 265
135.0794 6.9 872
141.0689 3.2 404
142.0779 3.1 392
143.084 1.6 202
144.0575 1 126
144.0949 0.5 63
145.0637 3 379
145.0993 0.9 113
146.0727 3 379
147.0799 1.7 214
152.06 0.6 75
153.0691 0.9 113
154.0758 0.7 88
155.0852 1.7 214
156.0936 0.6 75
157.0644 1.5 189
157.1006 1.8 227
158.0719 3.5 442
159.0798 3.9 493
159.1142 0.4 50
160.0868 0.8 101
161.0942 7.2 910
165.069 2 252
165.0909 0.4 50
166.0792 1.1 139
166.0901 0.4 50
167.0834 0.8 101
167.0942 0.4 50
169.0626 0.9 113
169.1063 0.5 63
170.0707 0.8 101
171.0809 2.7 341
172.0872 2.4 303
173.0944 1.1 139
178.0768 3 379
179.0843 1.9 240
180.0923 0.8 101
181.0634 2.4 303
181.1022 1.1 139
182.068 0.4 50
183.0806 1.5 189
183.1137 0.9 113
184.0904 0.8 101
185.0948 6.1 771
187.11 1.8 227
189.0693 0.9 113
190.0799 0.7 88
191.0855 1.1 139
192.0919 1 126
193.1021 2.4 303
194.0707 0.9 113
194.1093 0.6 75
195.0798 4.3 543
195.1112 0.7 88
196.0874 4.1 518
197.0944 1 126
198.099 0.7 88
199.1106 0.9 113
202.0766 1 126
203.0839 1.1 139
204.0956 0.9 113
205.0991 1.9 240
206.1075 0.5 63
207.0783 0.6 75
207.1151 0.6 75
208.0886 2.5 316
208.1266 0.8 101
209.0942 7.9 999
210.1019 2 252
211.1114 3.1 392
215.0822 0.7 88
216.0933 0.8 101
217.099 1 126
219.0802 1.3 164
219.1181 1 126
220.0888 0.8 101
220.1232 0.8 101
221.0942 2.2 278
221.134 0.6 75
222.1045 2.9 366
223.1108 3.3 417
224.1195 1.3 164
225.1281 0.6 75
229.1014 0.5 63
230.1137 0.4 50
231.0801 0.6 75
231.1117 0.6 75
232.0916 0.5 63
233.0953 1.6 202
233.1313 0.6 75
234.1022 0.9 113
235.1131 1.6 202
236.1199 1.7 214
237.125 1.2 151
245.0934 0.9 113
246.1047 0.6 75
247.1131 0.9 113
248.1201 0.4 50
249.1253 1 126
249.1556 0.4 50
250.1345 0.9 113
251.1426 0.8 101
258.1011 0.5 63
259.1098 0.8 101
265.1605 3.1 392
273.1286 0.4 50
279.1777 1 126
//