ACCESSION: MSBNK-BAFG-CSL2311106458
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0gdi-3910000000-1c0e10e31b0fcdc85a3d
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  43.024 0.9 35
  51.0287 4.3 171
  53.0439 0.4 15
  55.057 0.4 15
  65.0422 6.5 258
  67.0562 0.7 27
  74.0179 0.5 19
  75.0249 0.9 35
  76.0332 0.9 35
  77.0408 18.8 748
  78.0474 2.6 103
  79.0561 1.8 71
  89.0395 4.3 171
  91.0546 9.6 382
  101.0378 0.6 23
  102.0457 5 199
  103.0534 4.4 175
  104.0598 0.7 27
  105.0688 0.4 15
  107.0474 0.7 27
  113.0373 0.7 27
  114.0446 0.5 19
  115.0535 25.1 999
  116.0614 1 39
  117.0703 0.4 15
  125.0399 0.5 19
  126.0443 2.9 115
  127.0532 5.7 226
  128.0609 10.5 417
  129.0691 0.6 23
  131.0485 3.1 123
  131.0668 0.4 15
  139.0527 5.4 214
  140.0589 0.4 15
  141.0688 1.8 71
  144.053 0.5 19
  150.0467 3.4 135
  151.0526 7.8 310
  152.0607 14.8 589
  153.0681 1.6 63
  162.0466 0.7 27
  163.0528 5.3 210
  164.0614 3.7 147
  165.0685 10.7 425
  175.0497 0.7 27
  176.0609 7.3 290
  177.0686 1.8 71
  178.0752 4.6 183
  181.0592 0.6 23
  187.0539 2.5 99
  188.0605 1.8 71
  189.069 9.5 378
  190.0798 0.4 15
  191.0811 0.4 15
  200.0598 3.2 127
  201.0681 2.1 83
  202.0771 4.9 195
  203.0821 0.5 19
  211.0541 0.6 23
  213.0692 2.4 95
  214.0714 0.5 19
  215.0842 1.3 51
  225.0653 0.4 15
  226.0747 1.3 51
//