ACCESSION: MSBNK-BAFG-CSL2311094968
RECORD_TITLE: Budesonide; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-05be-1920000000-6fd13c62910cc58f38b5
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  65.042 0.4 71
  77.0413 2.4 428
  79.0563 1.3 231
  81.0719 0.8 142
  91.0555 5.6 999
  93.0724 0.8 142
  103.0564 1.1 196
  105.0694 1.8 321
  107.0487 1.2 214
  107.0851 0.7 124
  109.069 0.4 71
  115.0542 2.5 445
  116.0607 0.5 89
  117.07 1.9 338
  119.0845 2.8 499
  121.0638 3.9 695
  127.0523 1.3 231
  128.0603 4.4 784
  129.0684 2.6 463
  130.0771 1.1 196
  131.0487 1.3 231
  132.0565 2.8 499
  141.0695 1.6 285
  142.0764 0.6 107
  143.086 0.9 160
  144.0595 0.6 107
  145.0643 1.5 267
  145.1003 0.5 89
  147.0793 4.6 820
  152.0607 0.8 142
  153.0692 1.3 231
  154.0772 0.5 89
  155.0847 1.1 196
  157.0645 1.5 267
  157.1036 0.4 71
  158.0719 4.6 820
  158.0895 0.5 89
  159.0811 1.5 267
  165.0699 2 356
  166.0797 0.7 124
  167.0835 1.5 267
  169.0645 1 178
  169.0993 0.6 107
  171.0795 2.8 499
  173.0957 1.2 214
  178.0765 3 535
  179.0841 2.3 410
  181.0634 2.4 428
  181.103 0.7 124
  182.0703 0.8 142
  183.0778 0.6 107
  184.085 0.6 107
  185.0938 0.7 124
  189.07 1.3 231
  190.0763 0.6 107
  191.0836 1.9 338
  192.092 1.1 196
  193.1021 1.5 267
  194.0726 0.6 107
  195.0797 2.9 517
  196.0888 1.5 267
  197.0955 0.8 142
  202.0763 1.2 214
  203.0836 1 178
  205.0986 0.7 124
  206.0707 0.4 71
  207.0788 1.2 214
  207.1193 0.5 89
  208.0867 1.8 321
  209.0943 1.6 285
  210.1005 1 178
  211.1111 0.7 124
  215.0858 1.3 231
  216.0882 0.5 89
  217.0988 0.7 124
  218.073 0.5 89
  219.0808 1 178
  220.0888 0.7 124
  221.0971 1 178
  222.1019 0.6 107
  227.0917 0.4 71
  229.0979 0.4 71
  229.1078 0.5 89
  231.081 0.6 107
  232.0888 0.6 107
  233.0943 1.1 196
  234.1023 0.8 142
  245.0979 0.6 107
  246.1094 0.5 89
  247.1151 0.6 107
//