ACCESSION: MSBNK-BAFG-CSL2311106460
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00ou-2920000000-d01ade2313a94f983277
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  43.0248 2 79
  51.0287 0.8 31
  53.0439 0.5 19
  55.0243 0.7 27
  55.0595 1.1 43
  65.0423 4.9 195
  67.0573 2.9 115
  69.0366 0.5 19
  77.0412 17.5 696
  78.0477 1.3 51
  79.0564 6.5 258
  81.0726 1.3 51
  89.0384 0.8 31
  91.0549 25.1 999
  93.0711 2.5 99
  94.0414 0.4 15
  95.0493 1.3 51
  95.0862 1.6 63
  102.0462 0.9 35
  103.0539 3.9 155
  103.0696 0.5 19
  104.0612 1.6 63
  105.035 0.5 19
  105.0688 4 159
  107.0479 3 119
  107.085 0.9 35
  115.0534 23.9 951
  116.061 4.1 163
  117.0685 4.2 167
  119.047 0.5 19
  119.0838 3.2 127
  121.0637 4.1 163
  126.0451 0.7 27
  127.0529 8.6 342
  128.0611 18.7 744
  128.0894 0.4 15
  129.0688 7.9 314
  130.0767 0.9 35
  131.0478 9.2 366
  131.0837 0.7 27
  132.0562 5.7 226
  133.0645 0.4 15
  139.0537 2.4 95
  140.0615 1.3 51
  141.069 9.5 378
  142.0749 0.9 35
  143.0846 0.8 31
  144.0574 4.7 187
  145.063 6 238
  146.0707 1.3 51
  147.0791 3.2 127
  150.0461 0.5 19
  151.0538 3 119
  152.0607 12.7 505
  153.0686 6.8 270
  153.0924 0.6 23
  154.0782 1.1 43
  155.0516 1 39
  155.0856 1.1 43
  157.063 4.3 171
  158.0712 3.1 123
  159.078 0.7 27
  163.0539 1 39
  164.0621 1.5 59
  165.0687 19.4 772
  166.0769 2.7 107
  167.0846 2.7 107
  168.056 1.9 75
  169.0643 3.4 135
  170.0725 0.8 31
  171.0786 3.8 151
  176.062 2.8 111
  177.0695 3.3 131
  178.0761 17.9 712
  179.0846 7.7 306
  180.0936 0.5 19
  181.0631 10.1 401
  182.0707 2.2 87
  183.081 1.3 51
  187.0461 0.5 19
  189.0691 12.5 497
  190.0766 4.2 167
  191.0844 5 199
  192.0927 1.3 51
  193.0991 1.2 47
  194.0713 4.6 183
  195.0799 3.3 131
  196.088 0.5 19
  197.097 0.5 19
  200.0615 0.5 19
  201.07 1.5 59
  202.0762 9.4 374
  203.0842 4.9 195
  204.0913 1.1 43
  205.0649 4.4 175
  205.0974 1 39
  206.0705 1.7 67
  207.0791 5.5 218
  208.0864 1.3 51
  209.0939 0.7 27
  213.0718 0.7 27
  214.0745 0.7 27
  215.0841 7.2 286
  216.0924 0.9 35
  217.098 0.9 35
  218.0723 3.2 127
  219.0818 1.9 75
  220.0868 1.1 43
  221.0966 1.7 67
  223.1054 0.5 19
  226.0783 1.6 63
  227.0851 1.1 43
  228.0906 1.8 71
  229.0994 1.2 47
  230.1081 0.4 15
  231.0785 3.8 151
  232.0828 0.9 35
  233.0916 1.2 47
  234.1001 0.6 23
  239.0827 1 39
  241.0995 0.5 19
  244.0887 1 39
  245.0943 1.2 47
//