MassBank Record: MSBNK-BAFG-CSL2311095274
ACCESSION: MSBNK-BAFG-CSL2311095274
RECORD_TITLE: 6alpha-Methylprednisolone; LC-ESI-QTOF; MS2; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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: splash10-0a4i-0249000000-f7ed46e6f91897d4a79c
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
121.0626 1.8 11
135.0799 13.8 85
147.0791 2.1 13
149.095 2 12
159.0799 1.7 10
161.0953 25.1 156
165.0909 3.5 21
173.0948 2.4 14
175.1106 2.5 15
177.0898 1.7 10
185.0942 15.3 95
187.1112 12.5 77
199.1117 1.9 11
211.111 5.9 36
213.1258 5.2 32
225.1271 2.7 16
231.1375 3.4 21
237.126 5.9 36
239.1425 3.7 23
249.1257 3.2 19
251.1431 9.9 61
253.1571 28.6 177
255.1735 3.2 19
261.1265 1.8 11
263.1413 3.3 20
265.1587 2.8 17
267.1371 2.9 18
275.1453 1.8 11
277.158 8 49
279.138 4.1 25
279.1735 20.7 128
280.1813 6.7 41
281.1889 7.6 47
288.1532 1.8 11
291.1738 6 37
293.1494 4.3 26
293.1896 13.7 85
295.1683 2.3 14
297.1485 3.3 20
297.1819 3.8 23
299.1987 1.9 11
303.1728 25.1 156
309.1829 8 49
311.203 3.9 24
315.1604 3.8 23
321.1842 50 311
327.1956 2.4 14
339.1958 68.4 425
357.2067 160.6 999
375.2166 18.2 113
//