ACCESSION: MSBNK-BAFG-CSL2311106462
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.10
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$NAME: Prednisone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₁H₂₆O₅
CH$EXACT_MASS: 358.178
CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
CH$IUPAC: InChI=1S/C21H26O5/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/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS 53-03-2
CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-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 8.469 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 359.1853
MS$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$SPLASH: splash10-0gdi-4900000000-46473e293223e8aba37e
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  43.0254 1.4 66
  51.0288 6.2 294
  53.0449 0.7 33
  65.0424 6 285
  67.0582 0.6 28
  74.0189 0.7 33
  75.0252 1.7 80
  76.0346 0.7 33
  77.0415 18.7 889
  77.0727 0.5 23
  78.0488 3.2 152
  79.0571 1 47
  89.0403 4.2 199
  89.053 0.5 23
  91.0557 6.9 328
  101.042 0.8 38
  102.0469 4.9 233
  103.0551 3.5 166
  107.0535 0.5 23
  113.0388 0.7 33
  115.0546 21 999
  125.0403 0.7 33
  126.0473 2.5 118
  127.0542 5.4 256
  128.0621 7.5 356
  129.0706 0.4 19
  131.0495 1.6 76
  139.0536 4.8 228
  141.0697 1 47
  150.0474 4.1 195
  151.0545 6.1 290
  152.0624 11.6 551
  153.0693 0.6 28
  157.0703 0.5 23
  162.0461 0.8 38
  163.0551 5.1 242
  164.0622 3.2 152
  165.0702 8.2 390
  175.0531 0.8 38
  176.0614 5.5 261
  177.0708 1.1 52
  178.0786 1.9 90
  181.0671 0.5 23
  187.0546 3.4 161
  188.0635 2.2 104
  189.0715 6 285
  200.0624 2.8 133
  201.0718 1.6 76
  202.0788 3.5 166
  211.052 0.5 23
  213.0702 1.9 90
  215.0865 0.6 28
  224.0605 0.6 28
  225.0703 0.6 28
  226.0769 0.7 33
//