ACCESSION: MSBNK-BAFG-CSL2311094973
RECORD_TITLE: Budesonide; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00or-2910000000-c4140d7dfe9009b5041c
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  65.0433 1.2 149
  67.0562 0.4 49
  77.0409 7 874
  78.0489 0.8 99
  79.0571 1.3 162
  81.0708 0.4 49
  91.0551 7.5 936
  93.0714 0.5 62
  103.0543 2 249
  104.0618 0.6 74
  105.0709 1.6 199
  107.049 1.4 174
  115.053 8 999
  116.0612 1 124
  117.0699 1.1 137
  119.0839 1 124
  121.0643 2.2 274
  127.0538 2.5 312
  128.0618 5.6 699
  129.0693 2.6 324
  130.0753 0.7 87
  131.0485 2.9 362
  132.0565 1.5 187
  139.0538 0.5 62
  141.0694 2.8 349
  144.0561 0.8 99
  145.0626 0.7 87
  147.0783 0.8 99
  151.0531 1.6 199
  152.0606 4.4 549
  153.0687 2.6 324
  154.0777 0.4 49
  155.0832 0.8 99
  157.0645 2.1 262
  158.0715 1.1 137
  163.0557 0.4 49
  164.0609 0.6 74
  165.0685 5.9 736
  166.0753 1 124
  167.0845 0.9 112
  171.0805 0.6 74
  176.0609 0.8 99
  177.0676 1.4 174
  178.0763 4.8 599
  179.086 1.6 199
  181.0646 3.2 399
  189.0702 3.1 387
  190.0782 1.9 237
  191.0859 2.6 324
  192.0897 0.6 74
  193.1013 0.4 49
  194.0707 0.9 112
  195.0811 1.4 174
  196.088 0.4 49
  201.0699 0.7 87
  202.0763 3.1 387
  203.0807 0.6 74
  205.0637 0.9 112
  205.0986 0.6 74
  206.0707 0.5 62
  208.0882 0.4 49
  215.0853 1.8 224
  218.0704 1.3 162
  219.08 0.4 49
  226.0769 0.8 99
  228.0915 0.6 74
  231.0776 0.5 62
  239.0868 0.5 62
//