ACCESSION: MSBNK-BAFG-CSL2311095595
RECORD_TITLE: Prednisolone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00or-3910000000-b563e6191888f9100bdb
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  43.0269 0.6 31
  51.0286 1.8 94
  65.0436 4.5 235
  67.0581 1.2 62
  77.0418 19.1 999
  78.0486 1.3 67
  79.0564 3.9 203
  81.073 0.5 26
  89.0427 0.7 36
  91.0563 18.2 951
  93.0697 1 52
  102.0481 1.2 62
  103.0545 4.9 256
  104.0633 0.8 41
  105.0696 3.5 183
  107.0496 1.7 88
  115.0547 14.6 763
  116.0616 1.8 94
  117.0696 2.4 125
  119.0857 1.3 67
  121.0642 5.2 271
  126.0485 0.6 31
  127.0549 4.8 251
  128.0624 13.3 695
  129.0699 4.2 219
  130.0766 1.3 67
  131.0489 5.3 277
  132.0566 3.1 162
  139.0547 1.1 57
  140.0614 0.6 31
  141.0706 4.5 235
  142.078 0.7 36
  143.0866 0.4 20
  144.0585 1 52
  145.0642 1.5 78
  151.0536 1.9 99
  152.0613 7.7 402
  153.0708 3.6 188
  155.0841 0.6 31
  157.0649 3 156
  158.0707 1.1 57
  163.0543 0.7 36
  164.0611 0.7 36
  165.0689 11 575
  165.0997 0.5 26
  166.0767 1 52
  167.0866 0.8 41
  168.0609 0.6 31
  169.0663 0.8 41
  171.0801 0.5 26
  176.0628 1.3 67
  177.071 1.4 73
  178.0783 6.7 350
  178.1077 0.4 20
  179.0862 1.9 99
  181.0645 3.2 167
  189.0687 5.2 271
  190.0781 1 52
  191.0846 1.6 83
  192.0939 0.7 36
  194.0715 0.9 47
  195.0809 1.2 62
  201.07 0.6 31
  202.078 3.9 203
  203.0832 1.4 73
  205.0654 0.8 41
  207.0804 1.1 57
  213.0684 0.6 31
  215.086 2.8 146
  218.0713 0.6 31
  221.0941 0.5 26
  226.0752 0.4 20
  228.0943 0.7 36
  229.1023 0.4 20
  231.081 0.8 41
  233.0965 0.4 20
  239.0878 0.6 31
  241.1001 0.4 20
//