ACCESSION: MSBNK-BAFG-CSL2311095589
RECORD_TITLE: Prednisolone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00or-3900000000-b70d2e3eb4ed61a9dd74
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  43.0242 0.7 31
  51.028 1.3 57
  55.0592 0.5 22
  65.0423 6.3 279
  67.0578 0.7 31
  75.026 0.4 17
  77.0411 22.5 999
  78.0489 2.3 102
  79.0557 3.9 173
  81.072 0.6 26
  89.0397 1.1 48
  91.0557 17.8 790
  91.0892 0.6 26
  93.0712 0.8 35
  102.0457 1.5 66
  103.0545 5 222
  104.0638 1.2 53
  105.0694 1.9 84
  107.049 1.6 71
  115.0545 17 754
  116.0611 1.2 53
  117.0707 1.2 53
  119.0854 0.5 22
  121.0649 4.4 195
  126.0479 1.1 48
  127.0545 5.8 257
  128.0623 15 666
  129.0697 3.8 168
  130.0785 0.7 31
  131.0486 6.4 284
  131.0853 0.4 17
  132.0564 2 88
  139.0549 1.8 79
  140.0626 0.5 22
  141.0705 4.9 217
  142.0784 0.4 17
  144.0595 0.8 35
  145.0663 0.8 35
  151.0549 2.4 106
  152.0625 8.8 390
  153.0709 2.8 124
  155.0863 0.4 17
  157.0654 2.6 115
  158.0704 0.4 17
  163.0525 0.8 35
  164.0614 1.2 53
  165.0703 11.3 501
  166.0783 1.5 66
  167.0857 0.4 17
  176.0618 2.1 93
  177.0702 1.9 84
  178.0782 7.9 350
  179.0844 1.5 66
  181.0653 3 133
  188.0603 0.8 35
  189.0702 7.9 350
  190.0793 1 44
  191.0848 1.4 62
  194.0716 0.8 35
  195.0812 0.6 26
  201.0749 1 44
  202.0787 3.8 168
  203.087 0.8 35
  205.0668 1.1 48
  207.0807 0.9 39
  213.0666 0.5 22
  215.09 1.9 84
  218.0741 0.5 22
  226.0787 0.9 39
  227.0878 0.6 26
  231.0794 0.5 22
//