ACCESSION: MSBNK-BAFG-CSL2311106457
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00ou-1930000000-b962c5fd67e37ede0cdd
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
  43.025 2.7 120
  53.0437 0.4 17
  55.0239 0.7 31
  55.0584 1.6 71
  65.0414 1.5 66
  67.0576 3.6 160
  69.0368 0.9 40
  71.0512 0.5 22
  77.0409 11.4 508
  78.0534 0.6 26
  79.056 7.3 325
  81.0709 3.9 173
  83.0509 0.4 17
  89.05 0.5 22
  91.0556 22.4 999
  91.0827 0.5 22
  93.0703 4.3 191
  95.049 1.7 75
  95.0863 4.1 182
  103.0538 2.3 102
  104.0605 0.8 35
  105.0346 0.4 17
  105.0698 6.9 307
  107.0488 3.1 138
  107.0845 1.8 80
  109.0642 1.2 53
  111.0785 0.5 22
  115.0529 11.6 517
  116.061 3.5 156
  117.0694 6.7 298
  119.0848 7.3 325
  119.1101 0.5 22
  121.0636 9.2 410
  127.0524 3.6 160
  128.0609 13 579
  128.0807 0.5 22
  129.0692 5.9 263
  130.076 1.9 84
  131.0487 4.9 218
  131.0835 2.8 124
  131.0989 0.7 31
  132.0565 7.8 347
  133.0632 0.8 35
  133.1001 0.8 35
  135.0809 0.8 35
  139.0508 0.6 26
  140.0628 0.4 17
  141.0686 10.5 468
  142.0785 2.2 98
  143.0838 2.3 102
  144.056 6.1 272
  145.0641 10.1 450
  145.0992 0.5 22
  146.0714 4.1 182
  147.0796 12.5 557
  151.056 1.2 53
  152.0609 6 267
  153.0691 5.8 258
  153.1079 0.5 22
  154.0769 1.5 66
  155.053 0.6 26
  155.0851 2.5 111
  156.0914 0.7 31
  157.0644 4.8 214
  157.0991 0.5 22
  158.0713 10.2 454
  159.0794 5.3 236
  161.0938 1 44
  164.063 0.6 26
  165.0691 12.7 566
  166.0779 3 133
  167.0852 3.5 156
  168.0562 2.3 102
  168.0889 1 44
  169.064 6.7 298
  169.0985 0.5 22
  170.0718 2 89
  171.0795 13.3 593
  172.0863 0.8 35
  173.0955 2.2 98
  176.062 0.7 31
  177.069 1.3 57
  178.0761 9.5 423
  179.0842 12.7 566
  180.092 1.5 66
  181.0639 10 445
  181.1008 0.9 40
  182.0725 5 222
  183.0792 3.1 138
  184.0879 1.3 57
  185.0955 1.4 62
  189.0686 4.9 218
  190.0776 3.4 151
  191.085 5.8 258
  192.092 2 89
  193.0998 3.2 142
  194.0711 5.6 249
  194.1063 0.8 35
  195.0792 9.4 419
  196.086 3.3 147
  197.0961 2.9 129
  201.0698 0.8 35
  202.0769 5 222
  203.0843 4.7 209
  204.0923 1.8 80
  205.0637 2.6 115
  205.1005 3.5 156
  206.0715 1.8 80
  206.1121 0.9 40
  207.0791 10.6 472
  207.1182 1.2 53
  208.0873 8 356
  209.0959 4 178
  210.1002 1 44
  211.1118 0.9 40
  213.0673 0.9 40
  215.0857 5.2 231
  216.0934 1.2 53
  217.1021 1.8 80
  218.0712 3.1 138
  218.1133 0.5 22
  219.08 4.4 196
  219.1131 0.7 31
  220.0868 2.5 111
  221.095 7.9 352
  222.1023 4 178
  223.0766 0.7 31
  223.1116 2.2 98
  225.0887 0.4 17
  226.0795 0.7 31
  227.0842 1.2 53
  228.0935 1.9 84
  229.0997 2.2 98
  230.1096 0.4 17
  231.0791 4.1 182
  231.1131 0.5 22
  232.0874 3.3 147
  233.0928 4.4 196
  234.1025 2.3 102
  235.1104 1.6 71
  237.1266 0.6 26
  239.0844 1 44
  241.0998 0.4 17
  243.1125 0.6 26
  244.0875 1.3 57
  245.095 3 133
  246.1047 1.2 53
  247.0734 0.5 22
  247.1127 1.9 84
  248.1178 0.8 35
  249.1275 0.8 35
  257.1025 0.5 22
  259.1057 1.1 49
//