MassBank Record: MSBNK-BAFG-CSL2311095281
ACCESSION: MSBNK-BAFG-CSL2311095281
RECORD_TITLE: 6alpha-Methylprednisolone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-00ou-2910000000-3e3e17de470ab6fab123
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
43.024 0.5 36
55.0602 0.5 36
65.0423 1.4 101
77.0407 7.3 528
79.056 2.2 159
81.0719 0.5 36
89.0447 0.6 43
91.0553 13.8 999
93.0704 1 72
103.0538 1.8 130
105.0694 4.7 340
105.095 0.5 36
107.0501 0.8 57
107.0858 1.3 94
115.0531 12.9 933
115.084 0.5 36
116.0605 1.5 108
116.0747 0.4 28
117.0699 1.4 101
117.0796 0.9 65
119.0846 0.7 50
121.0634 3.6 260
127.052 2.7 195
128.061 6.4 463
129.0685 3.8 275
131.0477 2.6 188
131.0835 1 72
132.0573 0.7 50
133.1005 0.4 28
135.0792 1.3 94
139.058 0.6 43
141.0685 6.1 441
142.0775 1.8 130
144.0573 0.9 65
145.0632 2.4 173
146.0728 1.1 79
151.0576 1 72
152.0617 5.1 369
153.0686 3.4 246
154.0773 0.5 36
155.084 1 72
157.0634 2.5 180
158.073 0.9 65
165.0694 9 651
166.0763 1.6 115
167.0848 1.2 86
168.0567 0.5 36
169.0661 1 72
171.0793 1.3 94
172.0888 0.4 28
176.0605 0.4 28
177.0685 1.3 94
178.0767 5.7 412
179.0846 2.7 195
180.093 0.5 36
181.0642 3.6 260
182.07 0.4 28
185.0951 0.5 36
189.0703 2.8 202
190.0733 2.5 180
191.0854 1.9 137
192.0941 0.7 50
194.0731 2 144
195.0797 3.1 224
196.0869 0.5 36
197.098 0.4 28
201.0702 0.7 50
202.0774 3.3 238
203.0863 2.1 152
204.0981 0.8 57
205.0664 1.2 86
205.1025 0.8 57
206.0714 0.9 65
207.0777 2 144
208.087 1.7 123
209.0955 0.6 43
215.0853 1.6 115
216.0952 0.5 36
218.0795 0.5 36
219.0818 1.7 123
220.0885 0.6 43
221.0948 0.9 65
229.1088 0.6 43
231.0791 0.9 65
245.0944 0.7 50
//