ACCESSION: MSBNK-BAFG-CSL2311095286
RECORD_TITLE: 6alpha-Methylprednisolone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0avl-1920000000-bd8f6cc5624015e8d583
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  65.0425 0.6 41
  67.0582 1 69
  77.0404 5.6 388
  79.0546 3.5 242
  81.071 1.3 90
  91.0551 14.4 999
  91.0778 0.6 41
  93.0701 2.6 180
  95.0856 0.6 41
  103.0558 1.5 104
  104.0647 0.5 34
  105.0695 9.8 679
  105.101 0.5 34
  107.0478 0.8 55
  107.0843 2.5 173
  111.0813 0.4 27
  115.0534 9.1 631
  116.0616 2 138
  117.0691 3.6 249
  117.0924 0.5 34
  119.0837 1.8 124
  121.0637 8.7 603
  123.079 0.4 27
  127.0539 1.5 104
  128.0608 5.6 388
  129.0676 5.1 353
  130.0778 1 69
  131.0469 1.6 111
  131.0842 2.5 173
  132.0543 0.5 34
  133.0673 0.6 41
  133.0996 1.6 111
  135.0797 7 485
  137.0571 0.6 41
  141.0691 5.6 388
  142.0756 5.4 374
  143.0827 1.3 90
  144.0566 2.2 152
  145.064 5.5 381
  145.0922 0.6 41
  146.0714 4.7 326
  147.0792 0.8 55
  152.0613 2.3 159
  153.0682 2.3 159
  154.0761 1.6 111
  155.0828 1.9 131
  157.0639 2.8 194
  157.1007 0.9 62
  158.071 4.9 339
  159.0787 2.4 166
  159.117 0.4 27
  161.0951 3 208
  165.0684 6.3 437
  166.0762 2.2 152
  167.0852 1.9 131
  168.0906 1 69
  169.0635 1.6 111
  169.1 0.8 55
  170.071 1.4 97
  171.0795 3 208
  172.0886 2.7 187
  173.0953 0.9 62
  177.068 0.7 48
  178.0767 4.9 339
  179.0835 3.2 222
  180.0945 1.2 83
  181.0631 5.9 409
  181.101 1.4 97
  182.0705 1.6 111
  183.0784 1.6 111
  185.0954 3.4 235
  187.1125 0.7 48
  189.0694 1.9 131
  190.0774 1.7 117
  191.0839 2.6 180
  192.0918 2.2 152
  193.1 3.2 222
  194.0698 2.4 166
  194.1087 0.8 55
  195.0795 5.9 409
  196.086 2.3 159
  197.0955 1.2 83
  201.0669 0.6 41
  202.0771 2.5 173
  203.0851 2.2 152
  204.0906 0.8 55
  205.062 0.5 34
  205.1001 2.4 166
  206.0735 0.6 41
  206.1061 0.8 55
  207.0781 2.3 159
  207.1166 0.6 41
  208.0865 3.3 228
  209.0945 6.5 450
  210.1001 1.2 83
  211.1097 1.2 83
  215.084 1.4 97
  216.0942 1.1 76
  217.1009 0.8 55
  218.0723 0.8 55
  218.106 0.6 41
  219.0789 1.6 111
  219.1151 0.7 48
  220.0885 1.1 76
  221.094 2.9 201
  222.102 2.2 152
  223.1102 2.8 194
  224.1229 0.7 48
  228.0931 0.4 27
  229.1014 0.4 27
  231.0805 0.6 41
  231.1192 0.4 27
  232.0847 0.6 41
  233.097 0.9 62
  233.1406 0.4 27
  234.1027 0.9 62
  235.1118 2.1 145
  236.1197 1.1 76
  237.122 0.7 48
  244.0857 0.5 34
  245.0951 1.7 117
  246.0981 0.5 34
  249.1246 0.6 41
  250.1356 0.9 62
  259.1122 0.8 55
  265.1593 1.1 76
//