ACCESSION: MSBNK-BAFG-CSL2311106447
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.10
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$NAME: Prednisone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₁H₂₆O₅
CH$EXACT_MASS: 358.178
CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS 53-03-2
CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-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 8.469 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 359.1853
MS$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$SPLASH: splash10-00or-2910000000-89e759bdf37eb057f2d9
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  53.0433 0.7 24
  55.0594 0.9 31
  65.0422 5 177
  67.0575 2 71
  77.0413 19.9 707
  78.0492 1.9 67
  79.0568 4 142
  81.0715 0.7 24
  89.0393 0.9 31
  91.0554 21.5 764
  93.0702 1.3 46
  95.0503 0.9 31
  95.0872 0.8 28
  102.0476 1.7 60
  103.054 6 213
  104.064 1.1 39
  105.0318 0.4 14
  105.0695 2.2 78
  107.0503 2.2 78
  115.0543 28.1 999
  116.0625 3.7 131
  117.0702 3.2 113
  119.085 1.3 46
  121.0645 2.3 81
  126.0489 1 35
  127.054 8.9 316
  128.0618 18.1 643
  129.0696 6.5 231
  130.0777 0.6 21
  131.0494 8.8 312
  131.091 0.4 14
  132.0579 4.1 145
  139.0538 2.7 95
  140.0617 0.9 31
  141.07 7.4 263
  142.0813 1 35
  144.0568 3.5 124
  145.0658 2.7 95
  145.0888 0.5 17
  147.081 1.2 42
  150.0455 0.7 24
  151.0544 4.1 145
  152.0622 19.2 682
  153.0705 8.3 295
  154.0773 0.9 31
  155.0558 0.7 24
  155.0859 0.7 24
  157.065 4.2 149
  158.0733 1.6 56
  163.0537 1 35
  164.063 2.4 85
  165.0702 19.2 682
  166.0772 2.5 88
  167.0858 0.9 31
  168.0574 1.2 42
  169.0643 2 71
  170.0746 0.6 21
  171.0815 1.3 46
  176.0627 4.2 149
  177.0708 2.7 95
  178.0773 17.6 625
  179.0851 4.3 152
  181.0643 7.5 266
  182.0747 0.9 31
  188.0614 0.4 14
  189.0704 12.8 455
  190.0775 4 142
  191.0856 4.4 156
  193.102 0.6 21
  194.0735 2.4 85
  195.0822 1.5 53
  200.0613 0.9 31
  201.0713 2.6 92
  202.0783 11.4 405
  203.0849 2.8 99
  204.0933 0.7 24
  205.0645 2.8 99
  205.1002 0.5 17
  206.0735 1.7 60
  207.0814 1.9 67
  208.0884 0.7 24
  213.0694 1.1 39
  214.0769 0.7 24
  215.0865 6.5 231
  216.0926 0.8 28
  217.1001 0.5 17
  218.0714 2 71
  219.0792 1.6 56
  220.0877 0.6 21
  221.0955 1.1 39
  226.0779 1.9 67
  227.0868 0.8 28
  228.0883 0.8 28
  228.0993 0.9 31
  229.102 0.7 24
  231.082 2.6 92
  232.0882 0.7 24
  233.0967 0.7 24
  237.0718 0.5 17
  239.0837 0.5 17
  245.1002 0.7 24
//