ACCESSION: MSBNK-BAFG-CSL2311106456
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00or-2910000000-8bdb469ee04c28ce95d0
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  43.0243 1.5 52
  51.0283 2 70
  53.0443 0.6 21
  55.0214 0.5 17
  55.0583 0.4 14
  65.0428 5.7 200
  67.0573 1.9 66
  77.0411 21.6 759
  78.0475 2.1 73
  79.056 3.4 119
  81.0714 1 35
  89.0398 1.9 66
  91.0557 18.8 661
  93.0713 0.8 28
  94.042 0.4 14
  95.0496 0.6 21
  95.0848 1 35
  101.0412 0.6 21
  102.0469 1.9 66
  103.0543 6.6 232
  104.0624 1.1 38
  105.0703 1.9 66
  107.0486 1.6 56
  115.0544 28.4 999
  116.0626 2.4 84
  117.069 2.5 87
  119.0868 0.8 28
  121.0646 1.5 52
  126.045 0.9 31
  127.0541 8.7 306
  128.0618 16.8 590
  128.0835 0.8 28
  129.0697 4.7 165
  130.0768 0.5 17
  131.0492 8.1 284
  132.0577 3.1 109
  139.0535 3.6 126
  140.0609 0.9 31
  141.0694 5.4 189
  142.0771 0.7 24
  144.0578 2.1 73
  145.0646 1.7 59
  147.077 0.4 14
  150.0459 1 35
  151.054 4.8 168
  152.0622 18.8 661
  153.07 5.4 189
  155.0544 0.5 17
  155.0874 0.7 24
  157.0656 2.6 91
  158.0744 0.7 24
  163.0545 1.8 63
  164.0617 1.9 66
  165.0697 19.8 696
  166.0781 1.4 49
  167.0851 1 35
  168.0547 1.2 42
  169.0641 0.9 31
  176.0625 5 175
  177.0697 2.8 98
  178.0778 13.8 485
  179.0861 1.9 66
  181.0646 6.3 221
  182.0702 0.7 24
  188.061 1.1 38
  189.0705 13.2 464
  190.0781 2.8 98
  191.085 1.9 66
  194.0718 2 70
  195.085 0.8 28
  200.061 1.6 56
  201.0686 2.4 84
  202.0777 11 386
  203.0858 2.2 77
  205.0663 1.7 59
  206.0746 0.6 21
  207.0799 1.5 52
  213.0696 1.4 49
  214.0786 0.8 28
  215.0847 4.5 158
  218.0723 1.6 56
  219.0817 0.5 17
  221.1009 0.5 17
  226.0773 2.2 77
  227.0844 0.5 17
  228.0926 1.3 45
  231.0828 1.7 59
  239.0854 0.9 31
//