ACCESSION: MSBNK-BAFG-CSL2311106455
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-00r7-0397000000-31adc5d6452d0efd60bc
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  93.0707 4.5 28
  95.0494 1.8 11
  95.0864 1.7 10
  101.0599 2.3 14
  107.0851 2.1 13
  109.0641 3.3 20
  111.0801 1.9 11
  121.0642 2.7 16
  123.0801 2.6 16
  135.0802 8.5 53
  137.0949 5 31
  139.0745 2.5 15
  147.0799 32.1 200
  153.0903 5.9 36
  159.08 9 56
  161.0954 8.2 51
  163.0744 4 24
  165.0902 2.1 13
  171.0804 16.5 102
  173.0953 9 56
  177.0901 1.7 10
  181.0852 5.6 34
  183.1012 8.6 53
  185.0948 2.6 16
  187.0748 7.1 44
  187.1097 3.7 23
  189.0903 2.2 13
  197.0957 13.5 84
  199.1113 8.1 50
  209.0949 5.6 34
  211.1115 5.7 35
  213.0922 1.6 9
  213.1279 14.6 91
  215.1058 3.5 21
  221.0961 3.7 23
  223.1106 6.6 41
  225.1265 6.2 38
  227.1431 4.7 29
  235.1105 5.4 33
  237.127 39.3 245
  239.1067 10.1 62
  239.1423 6.9 43
  241.1223 2.4 14
  247.1096 2.1 13
  249.1273 5.6 34
  251.1415 4.6 28
  253.1221 22 137
  253.1582 6.4 39
  255.1365 18.3 114
  261.127 14.9 92
  262.1345 2.6 16
  263.1433 22.8 142
  264.1499 5.6 34
  265.1205 2.4 14
  265.1583 44.3 276
  267.138 50.5 314
  267.1712 5 31
  275.1426 5.6 34
  277.1205 1.9 11
  277.1583 31.6 197
  279.1382 4.8 29
  281.1539 15.2 94
  283.1689 11.5 71
  287.1421 14.4 89
  292.1467 2 12
  293.1536 15.6 97
  295.1697 70.8 441
  297.1484 9.9 61
  305.1533 44.5 277
  311.1654 13.7 85
  313.1799 80 498
  323.1637 96.8 603
  341.1752 160.2 999
//