ACCESSION: MSBNK-BAFG-CSL2311094966
RECORD_TITLE: Budesonide; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-00or-2910000000-ba0d3be843f7d93605a4
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  65.0415 0.9 147
  77.0403 6 982
  78.0488 0.5 81
  79.0561 0.6 98
  91.0548 5.4 884
  102.0485 0.6 98
  103.0537 1.6 262
  105.0691 0.9 147
  107.0487 0.7 114
  115.0537 6.1 999
  116.0617 0.8 131
  117.072 0.6 98
  119.0856 0.4 65
  121.0633 1.7 278
  127.0535 1.8 294
  128.0613 4.7 769
  129.0688 2 327
  131.0474 2.3 376
  131.078 0.4 65
  132.056 1.3 212
  141.0688 1.5 245
  144.0562 0.7 114
  145.0635 0.6 98
  151.0539 1.2 196
  152.0618 3.3 540
  153.0693 1.6 262
  157.0621 1.3 212
  158.0745 1.1 180
  164.0625 1.1 180
  165.069 4.6 753
  167.084 0.5 81
  171.0803 0.4 65
  176.0599 1 163
  177.0659 0.8 131
  178.0772 3 491
  179.0818 0.5 81
  181.0629 1.6 262
  189.069 3.6 589
  190.0773 1.1 180
  191.0859 1.2 196
  194.072 0.5 81
  195.0773 0.9 147
  201.0724 0.5 81
  202.0757 2.3 376
  203.086 0.6 98
  205.0651 0.9 147
  213.0718 0.6 98
  215.0873 1.5 245
  229.1014 0.7 114
  231.0795 0.7 114
//