ACCESSION: MSBNK-BAFG-CSL2311095601
RECORD_TITLE: Prednisolone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-00or-5900000000-d716732289d2d8167fa6
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  51.029 3.6 177
  65.0426 6.3 310
  74.0182 0.8 39
  75.0266 0.8 39
  76.0329 1 49
  77.0416 20.3 999
  78.0487 2.5 123
  79.055 1.7 83
  89.0407 2.7 132
  91.0557 9.5 467
  101.0407 0.7 34
  102.047 3.3 162
  103.0543 3.8 187
  107.0487 0.7 34
  115.0546 14.3 703
  116.0637 0.7 34
  117.0687 0.4 19
  121.064 1 49
  126.0459 1.5 73
  127.054 4.6 226
  128.0619 7.3 359
  129.0706 0.7 34
  131.0492 2.8 137
  132.0578 0.4 19
  139.055 2.4 118
  141.0712 1.1 54
  150.0478 1.8 88
  151.0541 3.5 172
  152.0622 7.1 349
  153.0689 0.6 29
  157.0655 0.4 19
  163.0535 2.3 113
  164.0614 1.9 93
  165.0689 6 295
  176.0608 3.1 152
  177.0696 0.9 44
  178.077 2.4 118
  181.0678 0.6 29
  187.0525 1.1 54
  188.0599 1.4 68
  189.0701 4.7 231
  190.0767 0.4 19
  200.0639 1.4 68
  201.069 0.7 34
  202.0776 2.3 113
  205.0606 0.4 19
  213.0692 0.9 44
  215.0904 0.7 34
//