ACCESSION: MSBNK-BAFG-CSL2311094963
RECORD_TITLE: Budesonide; LC-ESI-QTOF; MS2; 130 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$NAME: Budesonide
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₅H₃₄O₆
CH$EXACT_MASS: 430.2355
CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1
CH$LINK: CAS 51333-22-3
CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-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 11.041 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 431.2428
MS$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$SPLASH: splash10-00or-2900000000-4a827caccd2aa7eb5863
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  65.0426 1 161
  77.0412 6.1 982
  78.0486 0.6 96
  79.0563 0.7 112
  89.0386 0.5 80
  91.0556 5.1 821
  102.0452 0.6 96
  103.0543 2 322
  105.0695 0.4 64
  115.0537 6.2 999
  117.0668 0.7 112
  121.0627 0.6 96
  127.0533 2.6 418
  128.0609 4.6 741
  129.0685 1.5 241
  131.0485 2.5 402
  132.055 0.7 112
  139.0534 0.9 145
  141.0714 1.6 257
  150.0464 0.5 80
  151.0537 1.4 225
  152.0605 5.3 853
  153.0684 1.6 257
  157.0633 0.7 112
  164.0647 1.2 193
  165.0696 5.4 870
  166.0728 0.5 80
  167.0877 0.6 96
  176.0618 1.3 209
  177.0694 0.9 145
  178.0771 3.4 547
  181.064 2.1 338
  188.0642 0.4 64
  189.0676 3.8 612
  191.0863 0.7 112
  195.0773 0.7 112
  201.0672 0.4 64
  202.0761 2 322
  203.0852 0.5 80
  213.0705 0.5 80
  215.0841 0.6 96
  218.0677 0.6 96
  226.0724 0.8 128
  231.0795 0.7 112
//