ACCESSION: MSBNK-BAFG-CSL2311094961
RECORD_TITLE: Budesonide; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-00or-2900000000-5d8fc6b253b7b8ac11c1
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  65.043 1.5 192
  77.0409 6.4 819
  78.048 0.5 64
  79.056 1 128
  89.04 0.8 102
  91.0547 4.9 627
  102.0441 0.5 64
  103.0532 1.9 243
  107.0476 0.6 76
  115.053 7.8 999
  115.0826 0.4 51
  121.0648 0.9 115
  126.0444 0.8 102
  127.0535 2.4 307
  128.0608 6 768
  129.0685 0.8 102
  131.0475 2 256
  132.0549 0.6 76
  139.0515 1.4 179
  141.069 1.6 204
  145.0629 0.5 64
  150.0451 0.9 115
  151.0541 2.2 281
  152.0612 5.7 730
  153.0683 1.3 166
  157.0645 0.6 76
  163.0545 0.8 102
  164.0615 0.7 89
  165.0694 5.2 666
  166.0784 0.5 64
  176.0609 2 256
  177.0692 0.8 102
  178.0774 2.7 345
  181.0666 1.2 153
  187.0526 0.4 51
  188.0633 0.5 64
  189.068 3.2 409
  190.0776 0.4 51
  191.0846 0.8 102
  194.0755 0.7 89
  200.0644 0.9 115
  201.0675 0.6 76
  202.0771 2.6 333
  215.0839 0.5 64
  226.0771 0.9 115
//