ACCESSION: MSBNK-BAFG-CSL2311095284
RECORD_TITLE: 6alpha-Methylprednisolone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0a4r-1930000000-6becb82c3fae4174e29f
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
  55.0598 0.5 63
  67.058 0.5 63
  77.0418 1.8 227
  77.055 0.8 101
  79.0561 1.8 227
  81.0717 0.7 88
  91.0552 7.7 973
  93.0698 2.1 265
  95.086 1.1 139
  103.056 0.9 113
  105.0694 6.5 821
  107.0485 0.5 63
  107.0858 2 252
  109.0999 0.5 63
  115.0544 3.7 467
  116.0602 0.6 75
  117.071 2.6 328
  119.0841 1.1 139
  119.0917 0.6 75
  121.0647 7 885
  127.054 0.7 88
  128.0618 2.2 278
  129.0702 2.1 265
  130.0811 0.5 63
  131.0461 0.7 88
  131.0847 2.8 354
  132.0579 0.7 88
  133.0625 0.5 63
  133.1011 2.1 265
  135.0794 6.9 872
  141.0689 3.2 404
  142.0779 3.1 392
  143.084 1.6 202
  144.0575 1 126
  144.0949 0.5 63
  145.0637 3 379
  145.0993 0.9 113
  146.0727 3 379
  147.0799 1.7 214
  152.06 0.6 75
  153.0691 0.9 113
  154.0758 0.7 88
  155.0852 1.7 214
  156.0936 0.6 75
  157.0644 1.5 189
  157.1006 1.8 227
  158.0719 3.5 442
  159.0798 3.9 493
  159.1142 0.4 50
  160.0868 0.8 101
  161.0942 7.2 910
  165.069 2 252
  165.0909 0.4 50
  166.0792 1.1 139
  166.0901 0.4 50
  167.0834 0.8 101
  167.0942 0.4 50
  169.0626 0.9 113
  169.1063 0.5 63
  170.0707 0.8 101
  171.0809 2.7 341
  172.0872 2.4 303
  173.0944 1.1 139
  178.0768 3 379
  179.0843 1.9 240
  180.0923 0.8 101
  181.0634 2.4 303
  181.1022 1.1 139
  182.068 0.4 50
  183.0806 1.5 189
  183.1137 0.9 113
  184.0904 0.8 101
  185.0948 6.1 771
  187.11 1.8 227
  189.0693 0.9 113
  190.0799 0.7 88
  191.0855 1.1 139
  192.0919 1 126
  193.1021 2.4 303
  194.0707 0.9 113
  194.1093 0.6 75
  195.0798 4.3 543
  195.1112 0.7 88
  196.0874 4.1 518
  197.0944 1 126
  198.099 0.7 88
  199.1106 0.9 113
  202.0766 1 126
  203.0839 1.1 139
  204.0956 0.9 113
  205.0991 1.9 240
  206.1075 0.5 63
  207.0783 0.6 75
  207.1151 0.6 75
  208.0886 2.5 316
  208.1266 0.8 101
  209.0942 7.9 999
  210.1019 2 252
  211.1114 3.1 392
  215.0822 0.7 88
  216.0933 0.8 101
  217.099 1 126
  219.0802 1.3 164
  219.1181 1 126
  220.0888 0.8 101
  220.1232 0.8 101
  221.0942 2.2 278
  221.134 0.6 75
  222.1045 2.9 366
  223.1108 3.3 417
  224.1195 1.3 164
  225.1281 0.6 75
  229.1014 0.5 63
  230.1137 0.4 50
  231.0801 0.6 75
  231.1117 0.6 75
  232.0916 0.5 63
  233.0953 1.6 202
  233.1313 0.6 75
  234.1022 0.9 113
  235.1131 1.6 202
  236.1199 1.7 214
  237.125 1.2 151
  245.0934 0.9 113
  246.1047 0.6 75
  247.1131 0.9 113
  248.1201 0.4 50
  249.1253 1 126
  249.1556 0.4 50
  250.1345 0.9 113
  251.1426 0.8 101
  258.1011 0.5 63
  259.1098 0.8 101
  265.1605 3.1 392
  273.1286 0.4 50
  279.1777 1 126
//