ACCESSION: MSBNK-BAFG-CSL2311095591
RECORD_TITLE: Prednisolone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-00or-3900000000-a409f3a905a610a11d01
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  55.0587 0.4 18
  65.0433 5.3 249
  67.0582 0.4 18
  77.0417 21.2 999
  78.0483 2.5 117
  79.0574 2.2 103
  89.0405 1.8 84
  91.0563 13.3 626
  93.0698 0.5 23
  101.039 0.5 23
  102.0475 2.5 117
  103.055 4.3 202
  104.0617 1.1 51
  105.0687 0.8 37
  107.0504 1 47
  115.0542 17.8 838
  116.0621 1 47
  117.0701 0.9 42
  121.0652 2.1 98
  126.0473 1 47
  127.0541 5.2 245
  128.0625 12.9 607
  129.0695 2.1 98
  131.0486 4.2 197
  132.0553 1 47
  139.0553 2.1 98
  140.0643 0.7 32
  141.07 3 141
  144.0582 0.7 32
  150.0456 1.1 51
  151.055 3.2 150
  152.0626 8.7 409
  153.0716 1.8 84
  157.0643 1.4 65
  163.0544 1.2 56
  164.0615 1.9 89
  165.0703 10.1 475
  168.0611 0.6 28
  176.0624 2.1 98
  177.071 1.5 70
  178.078 4.5 212
  179.0849 0.9 42
  181.0652 1.6 75
  187.0535 0.7 32
  188.0649 1 47
  189.0701 6.2 292
  190.0764 1 47
  191.085 0.9 42
  194.0735 0.7 32
  200.0629 0.8 37
  201.0675 1.1 51
  202.0793 4.3 202
  203.0871 0.5 23
  213.0727 1.1 51
  215.0842 1.6 75
  226.0746 0.6 28
//