ACCESSION: MSBNK-BAFG-CSL2311095277
RECORD_TITLE: 6alpha-Methylprednisolone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-00or-2910000000-d5eba0b68a5a77979097
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  51.0283 0.7 48
  65.0411 2.9 201
  74.0147 0.4 27
  77.0396 10.2 707
  78.0492 0.9 62
  79.0563 1.4 97
  89.0391 1.2 83
  91.0545 11.5 797
  102.0453 1.3 90
  103.0521 1.8 124
  105.0699 1.3 90
  107.0487 0.6 41
  115.0528 14.4 999
  116.0602 1 69
  116.0751 0.5 34
  117.0683 1.3 90
  121.0653 0.7 48
  126.0478 0.8 55
  127.0538 3.5 242
  128.0605 9.1 631
  129.0686 2.3 159
  131.0466 1.8 124
  139.0527 1.9 131
  141.0681 3.2 222
  145.0621 0.6 41
  150.0478 0.7 48
  151.0531 2.5 173
  152.061 7.1 492
  153.0689 2 138
  157.064 1.2 83
  163.0538 1.1 76
  164.0604 1.1 76
  165.068 9.1 631
  165.0984 0.6 41
  166.0768 0.5 34
  176.0603 2.2 152
  177.0684 1.5 104
  178.0761 4.2 291
  179.0823 0.7 48
  181.0616 1.6 111
  188.0635 0.8 55
  189.0677 5.2 360
  190.0742 0.9 62
  191.0857 1.2 83
  194.0743 0.7 48
  195.0763 0.4 27
  200.0594 0.8 55
  201.0687 1.2 83
  202.0767 3.3 228
  202.1012 0.4 27
  203.0821 1 69
  205.0597 0.6 41
  207.0786 0.5 34
  213.0682 0.7 48
  215.0867 1.4 97
  226.0786 0.7 48
  239.0881 0.4 27
//