ACCESSION: MSBNK-BAFG-CSL2311095289
RECORD_TITLE: 6alpha-Methylprednisolone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00ou-2910000000-f4fc5de87ea6cdf7f2c5
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  65.0407 2.7 161
  67.0571 0.4 23
  77.0407 10.8 646
  78.0495 0.8 47
  79.0543 2.2 131
  89.0396 0.6 35
  91.0551 16.7 999
  93.0713 0.9 53
  102.046 0.7 41
  103.0537 1.8 107
  105.0692 3.8 227
  107.0481 0.8 47
  115.0538 14.4 861
  115.0805 0.6 35
  116.06 1.6 95
  117.0697 2.3 137
  119.0845 0.5 29
  121.0632 2.1 125
  127.0542 3.6 215
  128.0614 9.9 592
  129.0682 2.9 173
  131.0495 2.3 137
  133.0982 0.5 29
  135.0784 0.9 53
  139.053 1 59
  141.0684 5.3 317
  142.0756 0.9 53
  144.0537 0.8 47
  145.0649 1.6 95
  146.0762 0.4 23
  151.0534 1.6 95
  152.0612 6.7 400
  153.0681 3.4 203
  155.0854 0.7 41
  157.0618 2.2 131
  158.0715 1.2 71
  163.0539 0.5 29
  164.0631 1 59
  165.069 11.2 669
  166.076 1.3 77
  167.0853 0.7 41
  168.057 0.8 47
  169.0628 0.6 35
  171.0785 0.9 53
  176.0638 1.7 101
  177.0673 1 59
  177.0795 0.6 35
  178.076 5.8 346
  178.0992 0.4 23
  179.0846 1.8 107
  180.0947 0.6 35
  181.0653 3.9 233
  181.1018 0.5 29
  182.0694 0.8 47
  189.0688 5.1 305
  190.0744 1.8 107
  191.0846 2.2 131
  192.0923 0.6 35
  193.0981 0.8 47
  194.0711 1.8 107
  195.0787 1.3 77
  201.0708 0.7 41
  202.0761 4.6 275
  203.0836 1.9 113
  205.0601 0.6 35
  207.0786 1.4 83
  208.087 1 59
  213.0697 0.5 29
  215.084 1.8 107
  217.1014 0.6 35
  218.0704 0.4 23
  219.0801 1.2 71
  221.1008 0.6 35
  231.079 0.6 35
//