ACCESSION: MSBNK-BAFG-CSL2311095285
RECORD_TITLE: 6alpha-Methylprednisolone; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0gdi-3900000000-d5c179a1c871f1cbe69c
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  51.0279 1.7 142
  65.0426 3.4 285
  67.0562 0.4 33
  74.0178 0.5 41
  75.0262 0.6 50
  77.0404 9 755
  78.0502 1.2 100
  79.0551 1 83
  89.0388 3.1 260
  91.0548 7.3 612
  91.0786 0.5 41
  102.0476 2.2 184
  103.0525 1.3 109
  107.0483 0.5 41
  115.0525 11.9 999
  115.0825 0.4 33
  117.0696 0.6 50
  126.0462 1.5 125
  127.0514 3.3 277
  128.0606 5.9 495
  129.0688 0.8 67
  131.0485 0.6 50
  139.0537 2.1 176
  141.0669 1.3 109
  150.0453 1.6 134
  151.0532 5 419
  152.0613 6.9 579
  163.0531 2.8 235
  164.0619 2.5 209
  165.069 5.1 428
  176.0599 3.3 277
  177.0709 1 83
  178.0761 1.7 142
  181.0673 0.6 50
  187.0532 1.4 117
  188.0595 0.8 67
  189.0675 3.7 310
  190.0802 0.6 50
  200.0614 1.6 134
  201.0679 1 83
  202.0769 1.6 134
  213.0706 0.7 58
  215.0853 0.4 33
//