ACCESSION: MSBNK-BAFG-CSL2311095597
RECORD_TITLE: Prednisolone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 8.432 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$SPLASH: splash10-00or-2910000000-7603d91f6c9997fe7d04
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  43.0243 0.4 18
  51.0283 1 46
  55.0582 0.4 18
  65.0423 3.3 151
  67.0578 1.1 50
  77.0414 17.2 791
  77.0745 0.6 27
  78.0478 1 46
  79.0562 4 184
  81.0364 0.4 18
  81.0734 0.8 36
  89.0377 0.4 18
  91.0557 21.7 999
  91.0864 0.8 36
  93.0702 1.4 64
  102.0467 0.6 27
  103.0544 4.5 207
  104.0623 1 46
  105.0703 4.6 211
  107.0504 2.8 128
  107.0852 0.5 23
  115.0546 15 690
  116.0619 2 92
  117.0704 3.4 156
  119.0856 2.5 115
  121.0644 8.4 386
  127.0543 5.9 271
  128.0626 15.1 695
  129.0699 5.9 271
  130.0774 1.7 78
  131.0494 5 230
  132.0576 5.2 239
  133.0679 0.4 18
  139.0541 0.7 32
  140.0628 0.5 23
  141.07 5.5 253
  142.0776 1.5 69
  143.0852 1 46
  144.0571 1.7 78
  145.067 1.8 82
  145.101 0.5 23
  147.0808 1.6 73
  151.0533 1 46
  152.0619 5.6 257
  153.0698 3.7 170
  154.0796 0.9 41
  155.0846 1 46
  157.0663 4.1 188
  158.0732 2.2 101
  159.081 0.6 27
  165.0697 11.1 511
  166.0793 1.8 82
  167.0839 1.1 50
  168.056 0.4 18
  169.065 1.5 69
  171.08 1.3 59
  176.0627 0.9 41
  177.0698 1.6 73
  178.0781 7.4 340
  179.0841 3 138
  181.0654 5.3 243
  181.101 0.8 36
  182.0731 0.7 32
  183.0807 0.6 27
  189.07 6.2 285
  190.0767 2.6 119
  191.0866 2.4 110
  192.0955 0.7 32
  193.1024 0.5 23
  194.0728 2.1 96
  195.0821 2.7 124
  201.0702 0.8 36
  202.0776 4.1 188
  203.0822 1.7 78
  204.0941 0.6 27
  205.0652 1.1 50
  205.1018 0.9 41
  206.0708 0.9 41
  207.0806 2.1 96
  208.0908 1.4 64
  209.0955 1.2 55
  215.0855 2.6 119
  218.0727 0.7 32
  219.0785 0.9 41
  221.0973 0.7 32
  222.1076 0.5 23
  226.0765 0.5 23
  227.0807 0.4 18
  228.0918 0.5 23
  229.1027 0.9 41
  231.0852 0.7 32
  233.0993 0.5 23
  235.1132 0.5 23
  239.0822 0.9 41
  243.0787 0.5 23
//