MassBank Record: MSBNK-BAFG-CSL2311095280
ACCESSION: MSBNK-BAFG-CSL2311095280
RECORD_TITLE: 6alpha-Methylprednisolone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-0gdi-3900000000-5c91b5b87b6762b49213
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
43.028 0.5 37
51.0278 0.9 68
65.0421 4 302
77.0417 9.9 749
78.0486 0.9 68
79.0568 1.4 105
89.0415 1.5 113
91.0553 10.2 771
102.0473 1.5 113
103.0546 1.5 113
105.0684 1.3 98
107.0495 0.5 37
115.0542 13.2 999
116.0623 0.6 45
117.0697 0.7 52
121.0629 0.4 30
126.0453 1 75
127.0543 3.9 295
128.0621 7.5 567
128.0952 0.5 37
129.0691 0.9 68
131.0492 1.6 121
139.0525 2 151
141.0688 1.9 143
150.0469 0.7 52
151.0552 3.4 257
152.0619 8.7 658
153.0704 1.2 90
157.0661 0.7 52
163.0549 1.4 105
164.0634 1.5 113
165.0688 7.6 575
176.0613 2 151
177.0687 1 75
178.0785 3.6 272
179.0865 0.5 37
181.0656 0.6 45
189.0692 5.1 385
190.0786 0.4 30
191.0858 0.5 37
200.0625 0.9 68
201.068 1.2 90
202.0782 3.8 287
213.0705 0.5 37
215.0901 0.8 60
//