ACCESSION: MSBNK-BAFG-CSL2311095287
RECORD_TITLE: 6alpha-Methylprednisolone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-016r-3910000000-31fe5c6d76814fe9fc52
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  65.0424 4 407
  75.0267 0.7 71
  77.0409 7.9 805
  77.0647 0.6 61
  78.0492 0.8 81
  79.0558 0.9 91
  89.0393 1.6 163
  91.056 7.6 774
  102.0452 1.1 112
  102.0533 0.4 40
  103.0562 0.5 50
  115.0538 9.8 999
  126.0454 0.9 91
  127.0539 3.2 326
  127.0869 0.7 71
  128.0623 5.6 570
  129.0692 0.6 61
  131.049 0.7 71
  139.0533 1.9 193
  141.0723 1.1 112
  150.0454 1.4 142
  151.0544 2.8 285
  152.0607 6.1 621
  153.0701 0.9 91
  157.065 0.4 40
  163.0531 1.7 173
  164.0622 1.8 183
  165.0694 5.5 560
  176.0611 2.8 285
  176.0805 0.5 50
  177.0702 0.6 61
  178.0758 1.5 152
  187.0509 0.5 50
  188.0613 0.5 50
  189.0688 3.1 316
  200.0624 1.3 132
  201.0698 1.2 122
  202.0779 2.5 254
  203.0803 0.5 50
  213.0676 1 101
  218.072 0.6 61
//