ACCESSION: MSBNK-BAFG-CSL2311095283
RECORD_TITLE: 6alpha-Methylprednisolone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00ou-2910000000-72498ab1b9627ed92b2f
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  51.0281 0.9 56
  65.0426 3.8 237
  77.0411 10.3 643
  78.0492 0.8 49
  79.0568 2.5 156
  89.041 0.9 56
  91.0556 15.3 955
  102.0461 1.5 93
  103.0537 2.1 131
  104.0619 0.5 31
  105.0695 3.4 212
  115.0537 16 999
  116.062 1.4 87
  117.0684 1.7 106
  121.0655 1.8 112
  126.0459 0.6 37
  127.0532 5.1 318
  128.0619 8.2 511
  128.0914 0.6 37
  129.0704 2.3 143
  131.048 2.4 149
  135.081 0.7 43
  139.054 1 62
  141.0694 5.2 324
  142.0765 0.5 31
  144.0579 1 62
  145.064 1.5 93
  146.0729 0.5 31
  151.0528 1.7 106
  151.0775 0.6 37
  152.0613 8 499
  153.0696 3 187
  155.054 0.5 31
  157.064 1.4 87
  163.0551 0.5 31
  164.0613 0.9 56
  165.0705 10.4 649
  166.0776 0.8 49
  168.0531 0.7 43
  176.0624 1.7 106
  177.0709 1.5 93
  178.0778 6.5 405
  179.0844 1.1 68
  181.0657 2.2 137
  183.0796 0.4 24
  189.0699 4.8 299
  190.0761 0.9 56
  191.0845 1.8 112
  192.0956 0.4 24
  194.0726 1.4 87
  195.08 0.8 49
  200.0618 0.4 24
  201.0721 0.7 43
  202.0778 3.8 237
  203.0844 1.8 112
  205.0632 1 62
  206.0735 0.5 31
  207.0808 1 62
  213.0688 0.6 37
  215.0838 2.5 156
  218.0731 0.6 37
  219.08 1.1 68
  226.0754 1 62
  231.082 0.6 37
//