ACCESSION: MSBNK-BAFG-CSL2311095278
RECORD_TITLE: 6alpha-Methylprednisolone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00mo-1920000000-49371b0aadc1cf1092fa
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  55.058 0.6 39
  65.0424 1.6 105
  67.0576 0.7 46
  77.0406 7.4 489
  79.056 3.5 231
  81.0711 0.9 59
  89.0401 0.4 26
  91.0549 15.1 999
  91.0834 0.9 59
  93.071 1.9 125
  95.0885 0.6 39
  103.0538 1.4 92
  105.0696 6.9 456
  107.0505 0.6 39
  107.0854 2 132
  115.0536 10.9 721
  116.0615 2.2 145
  117.0687 3 198
  119.0852 1.4 92
  121.0629 6.3 416
  127.0543 1.6 105
  128.0618 6.7 443
  129.0689 4.5 297
  130.0753 1 66
  131.0479 2.7 178
  131.0849 1.9 125
  132.0578 0.6 39
  133.1013 0.6 39
  135.0797 3 198
  139.0578 0.5 33
  141.0689 5.8 383
  142.0765 2.5 165
  143.0836 0.9 59
  144.0555 1.8 119
  144.0968 0.5 33
  145.0643 4.1 271
  145.0997 0.4 26
  146.0711 2.4 158
  147.0804 0.6 39
  152.0611 4.4 291
  153.0698 4.3 284
  154.0754 1.1 72
  155.0859 1.7 112
  157.0647 3.3 218
  158.0716 3 198
  159.0793 1.3 86
  161.0943 1.2 79
  164.0594 0.5 33
  165.0692 8.4 555
  166.0763 2.2 145
  167.0831 1.8 119
  168.0588 0.7 46
  168.092 0.6 39
  169.0625 1.6 105
  169.1011 0.7 46
  170.0714 0.9 59
  171.0783 2.1 138
  172.0872 1.5 99
  177.0683 1.1 72
  178.076 5.4 357
  179.0836 4 264
  180.0949 0.6 39
  181.0633 5.4 357
  181.0991 0.8 52
  182.0715 1.3 86
  183.0774 1.1 72
  185.0959 1.1 72
  189.0683 2.7 178
  190.0759 2.3 152
  191.0842 2.7 178
  192.093 1.3 86
  193.099 1.7 112
  194.0717 2.3 152
  195.0794 4.4 291
  195.1136 0.4 26
  196.086 1.4 92
  197.0975 0.9 59
  201.0658 0.7 46
  202.0753 3.1 205
  203.0834 2 132
  204.0917 0.6 39
  205.0647 0.6 39
  205.1008 1.8 119
  206.0722 0.7 46
  206.1077 0.5 33
  207.0792 2.3 152
  208.0869 2.8 185
  209.0952 3.1 205
  210.1058 0.8 52
  215.0839 2.1 138
  217.0982 1 66
  218.0688 0.9 59
  218.1092 0.7 46
  219.0799 1.9 125
  220.0885 0.8 52
  221.0956 2.2 145
  222.1033 0.8 52
  223.1104 1 66
  227.0919 0.6 39
  229.1031 0.8 52
  231.0789 1.1 72
  232.0861 0.7 46
  233.0925 0.8 52
  235.1105 1.1 72
  239.0814 0.6 39
  245.0942 0.7 46
//