MassBank Record: MSBNK-BAFG-CSL2311095277
ACCESSION: MSBNK-BAFG-CSL2311095277
RECORD_TITLE: 6alpha-Methylprednisolone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-00or-2910000000-d5eba0b68a5a77979097
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
51.0283 0.7 48
65.0411 2.9 201
74.0147 0.4 27
77.0396 10.2 707
78.0492 0.9 62
79.0563 1.4 97
89.0391 1.2 83
91.0545 11.5 797
102.0453 1.3 90
103.0521 1.8 124
105.0699 1.3 90
107.0487 0.6 41
115.0528 14.4 999
116.0602 1 69
116.0751 0.5 34
117.0683 1.3 90
121.0653 0.7 48
126.0478 0.8 55
127.0538 3.5 242
128.0605 9.1 631
129.0686 2.3 159
131.0466 1.8 124
139.0527 1.9 131
141.0681 3.2 222
145.0621 0.6 41
150.0478 0.7 48
151.0531 2.5 173
152.061 7.1 492
153.0689 2 138
157.064 1.2 83
163.0538 1.1 76
164.0604 1.1 76
165.068 9.1 631
165.0984 0.6 41
166.0768 0.5 34
176.0603 2.2 152
177.0684 1.5 104
178.0761 4.2 291
179.0823 0.7 48
181.0616 1.6 111
188.0635 0.8 55
189.0677 5.2 360
190.0742 0.9 62
191.0857 1.2 83
194.0743 0.7 48
195.0763 0.4 27
200.0594 0.8 55
201.0687 1.2 83
202.0767 3.3 228
202.1012 0.4 27
203.0821 1 69
205.0597 0.6 41
207.0786 0.5 34
213.0682 0.7 48
215.0867 1.4 97
226.0786 0.7 48
239.0881 0.4 27
//