ACCESSION: MSBNK-BAFG-CSL2311106450
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 8.469 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$SPLASH: splash10-0gdi-2910000000-8c0e80a4e86c88916325
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  43.025 1.4 49
  53.0439 0.8 28
  65.0421 7.5 263
  67.0568 1.3 45
  75.0276 0.6 21
  76.0333 0.8 28
  77.0414 20.9 735
  78.0489 2.3 80
  79.0564 2.7 94
  89.0402 3.4 119
  91.0557 13.6 478
  93.0711 0.5 17
  101.0409 0.7 24
  102.0468 2.8 98
  103.0544 5.7 200
  103.082 0.4 14
  104.0618 0.5 17
  105.0694 0.7 24
  107.05 1.5 52
  114.046 0.5 17
  115.0543 28.4 999
  116.0606 1.3 45
  117.0686 0.7 24
  121.0632 0.7 24
  125.0392 0.6 21
  126.0452 2.1 73
  127.0537 7.3 256
  128.0621 12.6 443
  128.0951 0.5 17
  129.0682 1.2 42
  131.0498 5.4 189
  132.0567 0.5 17
  139.0549 5.3 186
  141.0704 2.1 73
  144.0579 1.1 38
  145.0639 0.5 17
  150.0463 3.1 109
  151.0539 6.9 242
  152.0621 18.6 654
  153.0688 2.2 77
  155.0549 0.4 14
  157.0657 0.8 28
  163.054 3.7 130
  164.0605 3.8 133
  165.0702 14.5 510
  168.0551 0.5 17
  175.0562 0.6 21
  176.0615 6.1 214
  177.0704 2.8 98
  178.0778 6.5 228
  181.0656 1.8 63
  187.0561 1.8 63
  188.0626 1.5 52
  189.07 11.8 415
  189.0911 0.4 14
  190.0778 1.4 49
  191.0913 0.6 21
  194.0712 0.4 14
  200.0626 2.6 91
  201.0707 2.6 91
  202.078 7 246
  203.0868 0.6 21
  205.0648 0.8 28
  213.0721 2.4 84
  214.0759 0.5 17
  215.0878 2.5 87
  218.0713 0.5 17
  224.0562 0.6 21
  226.0763 1.6 56
  227.088 0.5 17
  231.0824 0.5 17
  237.0696 0.4 14
  239.0845 0.5 17
//