ACCESSION: MSBNK-BAFG-CSL2311095602
RECORD_TITLE: Prednisolone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-00or-5900000000-b3509ef14a70a0d54628
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  43.0243 0.5 21
  51.0289 4.5 191
  53.0442 0.4 17
  55.0244 0.4 17
  55.0599 0.6 25
  65.0427 6.6 280
  74.0194 0.4 17
  77.0416 23.5 999
  77.0713 0.5 21
  78.0486 2.6 110
  79.057 1.7 72
  89.0409 2.2 93
  91.0556 13.4 569
  101.0394 0.4 17
  102.0465 2.7 114
  103.0539 4.3 182
  105.0688 0.8 34
  107.0486 0.7 29
  114.0443 0.4 17
  115.0545 17.6 748
  116.062 1 42
  117.0705 1.1 46
  121.0652 1.3 55
  126.0459 1.2 51
  127.0536 4.4 187
  128.0617 11.8 501
  129.0694 1.6 68
  131.0487 2.9 123
  132.0554 0.6 25
  139.0535 2.6 110
  141.0684 1.9 80
  144.0548 0.6 25
  150.0473 1.6 68
  151.0537 2.7 114
  152.062 9.6 408
  153.0713 1 42
  155.0602 0.5 21
  157.0629 1.1 46
  163.0537 1.6 68
  164.0617 1.8 76
  165.0704 7.5 318
  176.0619 2.9 123
  177.0712 1.5 63
  178.0788 3.4 144
  179.0883 0.5 21
  181.065 0.7 29
  187.0547 1.2 51
  188.066 0.7 29
  189.0707 5.7 242
  190.0792 0.5 21
  200.0634 0.8 34
  201.0694 1.3 55
  202.0768 2.9 123
  205.064 0.5 21
  213.0689 0.8 34
  215.0842 1.1 46
  226.0785 0.5 21
//