MassBank Record: MSBNK-BAFG-CSL2311095289
ACCESSION: MSBNK-BAFG-CSL2311095289
RECORD_TITLE: 6alpha-Methylprednisolone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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-f4fc5de87ea6cdf7f2c5
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
65.0407 2.7 161
67.0571 0.4 23
77.0407 10.8 646
78.0495 0.8 47
79.0543 2.2 131
89.0396 0.6 35
91.0551 16.7 999
93.0713 0.9 53
102.046 0.7 41
103.0537 1.8 107
105.0692 3.8 227
107.0481 0.8 47
115.0538 14.4 861
115.0805 0.6 35
116.06 1.6 95
117.0697 2.3 137
119.0845 0.5 29
121.0632 2.1 125
127.0542 3.6 215
128.0614 9.9 592
129.0682 2.9 173
131.0495 2.3 137
133.0982 0.5 29
135.0784 0.9 53
139.053 1 59
141.0684 5.3 317
142.0756 0.9 53
144.0537 0.8 47
145.0649 1.6 95
146.0762 0.4 23
151.0534 1.6 95
152.0612 6.7 400
153.0681 3.4 203
155.0854 0.7 41
157.0618 2.2 131
158.0715 1.2 71
163.0539 0.5 29
164.0631 1 59
165.069 11.2 669
166.076 1.3 77
167.0853 0.7 41
168.057 0.8 47
169.0628 0.6 35
171.0785 0.9 53
176.0638 1.7 101
177.0673 1 59
177.0795 0.6 35
178.076 5.8 346
178.0992 0.4 23
179.0846 1.8 107
180.0947 0.6 35
181.0653 3.9 233
181.1018 0.5 29
182.0694 0.8 47
189.0688 5.1 305
190.0744 1.8 107
191.0846 2.2 131
192.0923 0.6 35
193.0981 0.8 47
194.0711 1.8 107
195.0787 1.3 77
201.0708 0.7 41
202.0761 4.6 275
203.0836 1.9 113
205.0601 0.6 35
207.0786 1.4 83
208.087 1 59
213.0697 0.5 29
215.084 1.8 107
217.1014 0.6 35
218.0704 0.4 23
219.0801 1.2 71
221.1008 0.6 35
231.079 0.6 35
//