ACCESSION: MSBNK-BAFG-CSL2311095600
RECORD_TITLE: Prednisolone; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.09
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$NAME: Prednisolone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.1937
CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
CH$IUPAC: InChI=1S/C21H28O5/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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS 50-24-8
CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-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 8.432 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$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$SPLASH: splash10-004l-2910000000-46053eaa7fc3068aa6b4
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  43.0264 1.5 69
  55.0579 0.6 27
  65.0423 2.8 130
  67.0571 1.3 60
  69.0386 0.4 18
  77.0414 15.1 701
  77.0694 0.6 27
  78.0488 0.7 32
  79.0562 4.9 227
  81.0741 0.9 41
  89.0394 0.4 18
  91.0555 21.5 999
  93.0712 3 139
  95.0521 0.5 23
  102.0455 0.7 32
  103.0536 4 185
  104.0615 1.3 60
  105.0702 6 278
  107.0484 3.5 162
  107.0864 0.6 27
  115.0539 11.1 515
  116.0637 1.7 78
  117.0692 4.3 199
  119.0845 5 232
  121.0641 14.5 673
  127.0536 4.7 218
  128.062 14.3 664
  129.0693 6.3 292
  130.0781 1.6 74
  131.0491 4.2 195
  131.0849 1.7 78
  132.0574 6.5 302
  133.0638 0.6 27
  135.0796 0.7 32
  139.0534 0.4 18
  140.0616 0.7 32
  141.0694 7 325
  142.077 1.5 69
  143.0846 1.6 74
  144.0553 1.7 78
  145.0643 2.7 125
  145.098 0.6 27
  146.0712 1.1 51
  147.0802 4.4 204
  151.0519 1.1 51
  152.0613 3.8 176
  153.0691 4.2 195
  154.0788 0.9 41
  155.047 0.4 18
  155.0861 1.8 83
  156.0945 0.5 23
  157.064 3.6 167
  158.0718 5.5 255
  159.0793 1.2 55
  164.0623 0.5 23
  165.0687 8.5 394
  166.0748 1.5 69
  167.0843 1.4 65
  168.0554 0.7 32
  169.0631 1.8 83
  170.074 0.7 32
  171.0795 3.5 162
  173.0969 0.8 37
  176.0625 0.7 32
  177.0693 1.5 69
  178.0775 6.7 311
  179.0858 3.6 167
  180.093 0.9 41
  181.0652 4.1 190
  181.0992 1 46
  182.0713 1.5 69
  183.0811 0.8 37
  185.0952 0.7 32
  189.0689 5 232
  190.0775 2.4 111
  191.0867 2.9 134
  192.0936 1.2 55
  193.1005 1.7 78
  194.0725 2.6 120
  195.0806 3.5 162
  196.0878 1.9 88
  202.0769 2.9 134
  203.0857 2 92
  204.0928 1 46
  205.0655 1 46
  205.1009 1.3 60
  206.0683 0.4 18
  206.1086 0.5 23
  207.0799 3 139
  208.089 2 92
  209.0946 1.7 78
  215.0854 2.7 125
  216.0952 0.9 41
  217.1008 0.9 41
  218.0735 0.9 41
  219.0798 1.5 69
  220.0899 0.7 32
  221.0961 1.8 83
  222.1021 0.5 23
  223.1096 0.8 37
  226.0796 0.5 23
  227.0849 0.6 27
  228.093 0.8 37
  229.1009 1 46
  231.0815 1.6 74
  232.0883 0.7 32
  233.0933 0.7 32
  235.1098 0.7 32
  239.084 0.9 41
  244.0899 0.8 37
  249.1271 0.4 18
  251.1451 0.6 27
  258.1013 0.5 23
//