ACCESSION: MSBNK-BAFG-CSL2311106454
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00ou-1920000000-04e9be6fbf3ad0ebe235
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  43.0265 2.1 85
  53.0441 0.4 16
  55.0216 0.7 28
  55.0603 1.1 45
  65.0425 3.3 135
  67.0583 2.8 114
  69.0401 0.8 32
  77.0416 15.3 626
  78.0481 1 40
  79.0564 6.1 249
  81.0361 0.4 16
  81.0716 1.4 57
  91.0559 24.4 999
  93.0711 3 122
  95.0498 1.2 49
  95.0865 2.5 102
  102.0486 0.6 24
  103.0548 3.9 159
  104.0626 1.1 45
  105.0703 5 204
  107.0499 2.9 118
  107.0843 0.9 36
  109.0657 0.6 24
  115.0548 17.1 700
  116.0627 3.3 135
  117.0702 6.3 257
  119.0851 4.3 176
  121.0654 6.4 262
  126.0504 0.5 20
  127.0545 6.9 282
  128.0626 16.8 687
  129.0699 7.4 302
  130.0784 1.4 57
  131.049 7.7 315
  131.087 1.7 69
  132.0572 6.7 274
  133.0652 0.5 20
  135.0824 0.6 24
  139.0551 1 40
  140.0622 1.4 57
  141.0701 10.1 413
  142.0779 1.2 49
  143.0864 1.3 53
  144.0569 7.6 311
  144.0922 0.6 24
  145.066 8.3 339
  145.1019 0.7 28
  146.0734 2.8 114
  147.0808 4.8 196
  151.0556 2.1 85
  152.0628 10 409
  153.0701 7.3 298
  154.0786 1.9 77
  155.0556 0.5 20
  155.0858 2 81
  157.0658 4.8 196
  158.0732 6.2 253
  159.0804 2.9 118
  161.097 0.5 20
  164.0639 0.7 28
  165.0709 16.6 679
  166.0772 3.3 135
  167.0866 3 122
  168.058 2.2 90
  169.0651 5 204
  169.1023 0.4 16
  170.0716 1.3 53
  171.0807 5.9 241
  172.089 0.5 20
  173.0953 0.8 32
  176.0641 1.4 57
  177.0711 2.9 118
  178.0783 14.1 577
  179.0863 11.3 462
  180.0934 1 40
  181.0654 13.2 540
  181.1004 0.8 32
  182.0724 3.5 143
  183.0808 2 81
  184.0882 0.9 36
  185.095 0.5 20
  189.0705 7.4 302
  190.0767 5 204
  191.0858 6 245
  192.096 1.6 65
  193.1004 2.2 90
  194.0726 5.4 221
  195.0812 7.8 319
  196.0891 1.7 69
  197.0973 1.3 53
  201.0692 1.6 65
  202.0781 7.8 319
  202.1126 0.6 24
  203.0863 5.3 216
  204.0933 1.3 53
  205.0666 4.1 167
  205.1026 2.4 98
  206.0731 2.5 102
  206.1044 0.4 16
  207.0818 8.2 335
  208.0894 3.5 143
  209.0984 2.1 85
  215.0854 7.1 290
  216.0926 1 40
  217.0988 0.9 36
  218.0739 4.2 171
  219.0811 3.7 151
  220.088 2 81
  221.097 4.1 167
  222.1044 1.3 53
  223.0714 0.5 20
  223.1085 0.6 24
  226.0794 1.2 49
  227.0857 1.2 49
  228.0942 1.4 57
  229.1013 1.4 57
  231.0807 5 204
  232.089 2.2 90
  233.0974 2.3 94
  234.1024 1.9 77
  235.1118 0.5 20
  239.0867 0.5 20
  244.0934 0.6 24
  245.0978 1.1 45
  245.1154 0.5 20
  246.1059 0.6 24
  247.1104 0.8 32
//