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
//