ACCESSION: MSBNK-BAFG-CSL2311094962
RECORD_TITLE: Budesonide; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00ou-1910000000-6743b80d70b93d5cf661
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  77.0405 2.7 490
  79.0562 1 181
  81.0727 0.6 108
  91.0561 5.5 999
  103.0551 0.8 145
  104.0609 0.5 90
  105.0689 0.9 163
  107.0488 1.2 217
  115.053 2.9 526
  116.0644 0.7 127
  117.0701 1.5 272
  119.0858 1.6 290
  121.0647 2.9 526
  127.0535 1.2 217
  128.0619 3.6 653
  129.0693 2 363
  130.0756 0.7 127
  131.0489 1.5 272
  131.09 0.4 72
  132.057 2.1 381
  141.0698 1.4 254
  143.0863 0.4 72
  144.0563 0.6 108
  145.0643 1.1 199
  147.0797 2.2 399
  152.0617 1.9 345
  153.0713 1.7 308
  154.0771 0.6 108
  155.0863 1.5 272
  157.0637 1.7 308
  158.0719 3 544
  159.0801 0.5 90
  165.0686 3.7 672
  166.0778 0.6 108
  167.0837 0.9 163
  169.064 0.8 145
  171.08 1.7 308
  177.0689 0.6 108
  178.0782 2.6 472
  179.085 1.7 308
  181.0637 1.9 345
  181.0958 0.5 90
  182.0712 1.1 199
  183.0805 0.7 127
  189.067 1 181
  190.0786 0.8 145
  191.0847 1.8 326
  192.0897 1.3 236
  193.1009 0.7 127
  194.0725 1 181
  195.0796 2.1 381
  196.0849 0.6 108
  197.0935 0.4 72
  202.0764 1.4 254
  203.0862 0.9 163
  205.0643 0.5 90
  205.0975 0.4 72
  206.0685 0.5 90
  207.08 1 181
  208.086 0.7 127
  209.0958 1.2 217
  215.0853 1.5 272
  217.1015 0.5 90
  218.0711 0.6 108
  219.0788 0.8 145
  221.0989 0.6 108
  227.0874 0.4 72
  229.1015 0.6 108
  231.0797 0.6 108
  232.0881 0.5 90
  233.0972 0.6 108
  234.1066 0.6 108
//