ACCESSION: MSBNK-BAFG-CSL2311094958
RECORD_TITLE: Budesonide; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-05fs-1930000000-eb07bfc446c7e0963a8f
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  67.0583 0.5 58
  77.0408 2.1 246
  79.0565 1.3 152
  81.0724 0.5 58
  91.0553 5.4 634
  93.0702 1.1 129
  103.0539 0.5 58
  105.0695 2.6 305
  107.0471 0.6 70
  107.0825 0.4 47
  109.0639 0.6 70
  115.0537 1.7 199
  115.0686 0.4 47
  117.069 1.7 199
  119.0856 3.2 376
  121.0632 5.2 611
  127.0541 0.8 94
  128.0618 2.6 305
  129.0696 1.9 223
  130.0774 0.8 94
  131.0467 0.4 47
  131.0866 0.6 70
  132.0553 1.6 188
  135.0802 0.8 94
  141.0698 1.7 199
  142.078 0.7 82
  143.0846 1.2 141
  144.0559 0.8 94
  145.0631 0.8 94
  145.073 0.5 58
  145.1029 1.4 164
  146.0734 1.2 141
  147.0793 8.5 999
  152.0601 0.5 58
  153.0706 1.7 199
  154.0766 0.7 82
  155.062 0.5 58
  155.0847 1.4 164
  157.0626 0.8 94
  158.0719 4.4 517
  159.0796 1.8 211
  161.0928 0.7 82
  165.0682 1.6 188
  166.0756 0.9 105
  167.0852 0.7 82
  169.0647 0.5 58
  169.0996 0.8 94
  170.0726 0.8 94
  171.0794 4.5 528
  173.0932 3.1 364
  177.068 0.4 47
  178.0774 1.6 188
  179.0841 1.9 223
  181.0637 2 235
  182.0711 0.9 105
  183.0786 0.8 94
  184.0859 0.5 58
  185.0945 1.1 129
  189.0721 1 117
  190.0761 0.8 94
  191.0868 1.4 164
  192.0923 1.9 223
  193.1009 1.6 188
  194.0728 0.9 105
  194.1066 0.6 70
  195.0805 2.9 340
  196.0888 1.9 223
  197.0947 0.9 105
  202.077 0.6 70
  203.0858 0.8 94
  205.1006 1 117
  206.0744 0.4 47
  206.1034 0.5 58
  207.0801 0.8 94
  207.115 0.9 105
  208.0873 1.8 211
  209.0957 1.7 199
  210.1035 1.5 176
  211.1103 2.3 270
  215.0884 0.9 105
  216.0938 0.7 82
  219.0795 1.2 141
  219.1173 0.9 105
  220.0842 0.5 58
  221.0942 1.3 152
  222.1033 1.4 164
  223.1106 0.6 70
  225.125 0.4 47
  228.0902 0.5 58
  229.0999 0.9 105
  230.1076 0.4 47
  231.0826 1 117
  232.0912 1.1 129
  233.0952 1.3 152
  234.1015 1.1 129
  235.1134 1.6 188
  236.1196 0.5 58
  245.0952 0.9 105
  246.106 0.6 70
  247.111 0.8 94
  248.1149 0.5 58
  249.1267 0.9 105
  251.1077 0.4 47
  262.135 0.5 58
  271.1103 0.4 47
//