ACCESSION: MSBNK-BAFG-CSL2311106459
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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$SPLASH: splash10-0fvi-2910000000-039a2fb30fac005d01c1
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  43.0251 1.4 48
  51.0275 2.9 99
  53.0439 0.8 27
  65.0417 5.3 181
  67.0569 0.9 30
  75.0265 0.5 17
  76.0345 0.6 20
  77.0412 23.3 799
  77.0784 0.4 13
  78.0483 1.9 65
  79.0555 2.6 89
  81.0697 0.4 13
  89.0397 2.5 85
  91.0552 14.7 504
  93.0707 0.6 20
  95.0853 0.5 17
  101.0385 0.6 20
  102.0465 3 102
  103.0543 6.5 223
  104.061 0.9 30
  105.0326 0.4 13
  105.0667 0.5 17
  107.0485 1.5 51
  113.036 0.4 13
  114.045 0.7 24
  115.054 29.1 999
  116.062 2.3 78
  117.0696 1.3 44
  121.0645 1.1 37
  126.046 2.1 72
  127.0539 7.9 271
  128.0615 14.6 501
  128.0955 0.4 13
  129.0682 2.2 75
  131.048 6.8 233
  132.0548 1.7 58
  139.0531 4.8 164
  140.0605 0.9 30
  141.07 4.6 157
  144.0569 1.4 48
  145.0631 1 34
  150.0469 2.1 72
  151.053 6.5 223
  152.0612 18.6 638
  153.0698 4.1 140
  154.0778 0.5 17
  157.0624 1.6 54
  163.0542 3.3 113
  164.0616 3.2 109
  165.0691 18.8 645
  166.0797 0.6 20
  167.0813 0.4 13
  168.0559 0.5 17
  169.0633 0.8 27
  175.0561 0.6 20
  176.0607 6.7 230
  177.069 3.8 130
  178.0769 9.9 339
  179.0843 1.5 51
  181.064 2.6 89
  187.0536 0.7 24
  188.0602 1.2 41
  189.0688 12.7 435
  190.0764 2 68
  191.0856 1.4 48
  194.0721 0.7 24
  200.0616 1.8 61
  201.0711 2.4 82
  202.077 10 343
  203.0847 1.5 51
  205.0661 1.4 48
  207.0789 0.6 20
  213.0684 2.2 75
  214.0801 0.5 17
  215.085 3.8 130
  218.0751 1.2 41
  219.0778 0.5 17
  226.0778 1.7 58
  228.0934 0.5 17
  231.0783 1.2 41
//