ACCESSION: MSBNK-BAFG-CSL2311095281
RECORD_TITLE: 6alpha-Methylprednisolone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00ou-2910000000-3e3e17de470ab6fab123
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  43.024 0.5 36
  55.0602 0.5 36
  65.0423 1.4 101
  77.0407 7.3 528
  79.056 2.2 159
  81.0719 0.5 36
  89.0447 0.6 43
  91.0553 13.8 999
  93.0704 1 72
  103.0538 1.8 130
  105.0694 4.7 340
  105.095 0.5 36
  107.0501 0.8 57
  107.0858 1.3 94
  115.0531 12.9 933
  115.084 0.5 36
  116.0605 1.5 108
  116.0747 0.4 28
  117.0699 1.4 101
  117.0796 0.9 65
  119.0846 0.7 50
  121.0634 3.6 260
  127.052 2.7 195
  128.061 6.4 463
  129.0685 3.8 275
  131.0477 2.6 188
  131.0835 1 72
  132.0573 0.7 50
  133.1005 0.4 28
  135.0792 1.3 94
  139.058 0.6 43
  141.0685 6.1 441
  142.0775 1.8 130
  144.0573 0.9 65
  145.0632 2.4 173
  146.0728 1.1 79
  151.0576 1 72
  152.0617 5.1 369
  153.0686 3.4 246
  154.0773 0.5 36
  155.084 1 72
  157.0634 2.5 180
  158.073 0.9 65
  165.0694 9 651
  166.0763 1.6 115
  167.0848 1.2 86
  168.0567 0.5 36
  169.0661 1 72
  171.0793 1.3 94
  172.0888 0.4 28
  176.0605 0.4 28
  177.0685 1.3 94
  178.0767 5.7 412
  179.0846 2.7 195
  180.093 0.5 36
  181.0642 3.6 260
  182.07 0.4 28
  185.0951 0.5 36
  189.0703 2.8 202
  190.0733 2.5 180
  191.0854 1.9 137
  192.0941 0.7 50
  194.0731 2 144
  195.0797 3.1 224
  196.0869 0.5 36
  197.098 0.4 28
  201.0702 0.7 50
  202.0774 3.3 238
  203.0863 2.1 152
  204.0981 0.8 57
  205.0664 1.2 86
  205.1025 0.8 57
  206.0714 0.9 65
  207.0777 2 144
  208.087 1.7 123
  209.0955 0.6 43
  215.0853 1.6 115
  216.0952 0.5 36
  218.0795 0.5 36
  219.0818 1.7 123
  220.0885 0.6 43
  221.0948 0.9 65
  229.1088 0.6 43
  231.0791 0.9 65
  245.0944 0.7 50
//