ACCESSION: MSBNK-BAFG-CSL2311095274
RECORD_TITLE: 6alpha-Methylprednisolone; LC-ESI-QTOF; MS2; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-0a4i-0249000000-f7ed46e6f91897d4a79c
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  121.0626 1.8 11
  135.0799 13.8 85
  147.0791 2.1 13
  149.095 2 12
  159.0799 1.7 10
  161.0953 25.1 156
  165.0909 3.5 21
  173.0948 2.4 14
  175.1106 2.5 15
  177.0898 1.7 10
  185.0942 15.3 95
  187.1112 12.5 77
  199.1117 1.9 11
  211.111 5.9 36
  213.1258 5.2 32
  225.1271 2.7 16
  231.1375 3.4 21
  237.126 5.9 36
  239.1425 3.7 23
  249.1257 3.2 19
  251.1431 9.9 61
  253.1571 28.6 177
  255.1735 3.2 19
  261.1265 1.8 11
  263.1413 3.3 20
  265.1587 2.8 17
  267.1371 2.9 18
  275.1453 1.8 11
  277.158 8 49
  279.138 4.1 25
  279.1735 20.7 128
  280.1813 6.7 41
  281.1889 7.6 47
  288.1532 1.8 11
  291.1738 6 37
  293.1494 4.3 26
  293.1896 13.7 85
  295.1683 2.3 14
  297.1485 3.3 20
  297.1819 3.8 23
  299.1987 1.9 11
  303.1728 25.1 156
  309.1829 8 49
  311.203 3.9 24
  315.1604 3.8 23
  321.1842 50 311
  327.1956 2.4 14
  339.1958 68.4 425
  357.2067 160.6 999
  375.2166 18.2 113
//