ACCESSION: MSBNK-BAFG-CSL2311095592
RECORD_TITLE: Prednisolone; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0fvi-5900000000-4e72a723e1f4a3c604c1
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  51.0287 5.8 369
  53.0445 0.5 31
  65.0424 5.7 362
  75.0264 0.8 50
  76.0323 0.6 38
  77.0413 15.7 999
  78.0498 2.1 133
  79.0575 0.9 57
  89.0408 1.9 120
  91.0557 5.4 343
  101.0389 0.4 25
  102.0472 2.5 159
  103.0549 2.6 165
  114.046 0.5 31
  115.0543 10.1 642
  121.0664 0.5 31
  125.0391 0.5 31
  126.0473 2 127
  127.0559 2.9 184
  128.0625 6 381
  131.0483 1.5 95
  139.054 2.4 152
  141.0732 0.8 50
  150.0466 1.4 89
  151.0532 2.5 159
  152.0618 5.8 369
  153.0707 0.6 38
  163.0542 2.2 139
  164.0617 1.5 95
  165.0713 3.6 229
  176.0591 2.3 146
  177.0728 0.8 50
  178.077 1.6 101
  187.0569 0.8 50
  188.0625 1.1 69
  189.071 2.6 165
  200.062 1.3 82
  201.0694 0.7 44
  202.0768 0.8 50
  215.0834 0.5 31
//