ACCESSION: MSBNK-BAFG-CSL2311094965
RECORD_TITLE: Budesonide; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00ou-1910000000-5b044db898bdbd7e6be6
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  65.0418 0.6 105
  77.041 4.9 858
  79.0567 1.7 297
  91.0562 5.7 999
  93.0691 0.5 87
  103.0543 0.8 140
  104.0639 0.5 87
  105.0682 1.3 227
  107.0488 0.6 105
  115.0539 5.7 999
  116.0607 0.8 140
  117.0703 1.5 262
  119.0855 2 350
  121.0661 2 350
  127.0512 1.1 192
  128.0611 5 876
  129.0694 1.9 333
  130.079 0.6 105
  131.0493 2 350
  132.0564 2 350
  139.0509 0.4 70
  141.0695 2.4 420
  142.079 0.7 122
  144.0572 0.7 122
  145.0647 1.1 192
  147.0821 1.1 192
  152.0626 2.2 385
  153.0705 1.4 245
  154.0773 0.7 122
  155.0867 1.2 210
  157.0632 1.3 227
  158.0733 1.5 262
  165.07 4.6 806
  166.0793 0.9 157
  167.0848 0.8 140
  169.0659 0.7 122
  171.0811 0.5 87
  176.0667 0.6 105
  177.0707 1 175
  178.0782 3.3 578
  179.0844 1.4 245
  181.0654 3.1 543
  181.0998 0.6 105
  189.0705 2.1 368
  190.0755 1.2 210
  191.086 2.1 368
  192.0931 0.9 157
  194.0713 1 175
  195.0809 2 350
  196.0905 0.6 105
  202.0765 1.7 297
  203.0849 1.1 192
  207.0831 0.9 157
  209.091 0.4 70
  215.0874 1.3 227
  218.0714 0.7 122
  219.0818 0.7 122
  221.098 0.5 87
  226.0769 0.5 87
  228.0914 0.4 70
  231.0908 0.4 70
  233.0955 0.6 105
  235.112 0.5 87
  239.0818 0.5 87
  245.0957 0.4 70
//