ACCESSION: MSBNK-BAFG-CSL2311094972
RECORD_TITLE: Budesonide; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00dj-0791100000-21b11721a43a558bd885
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  81.0723 0.9 58
  91.0561 0.8 52
  93.0703 0.7 45
  97.0663 0.4 26
  105.0734 0.8 52
  107.0845 0.7 45
  109.0625 0.6 39
  119.083 1.1 71
  121.0626 4.2 274
  128.0589 0.5 32
  131.0829 0.6 39
  132.0565 0.4 26
  133.0629 0.7 45
  135.0789 1.9 124
  137.0584 1 65
  139.0741 0.6 39
  143.0845 0.9 58
  145.0641 1.2 78
  145.1002 1.2 78
  147.0788 15.3 999
  149.0907 0.4 26
  155.0812 0.7 45
  157.0993 0.7 45
  158.069 1.3 84
  159.078 2.7 176
  161.0949 1.5 97
  163.0745 0.9 58
  169.0959 0.5 32
  171.0791 6.3 411
  171.1101 0.4 26
  173.0947 10.1 659
  177.0897 0.8 52
  179.0849 0.5 32
  183.0783 0.8 52
  185.0943 1.7 111
  187.1107 0.6 39
  192.0896 0.5 32
  195.0788 1.1 71
  196.085 0.6 39
  197.0949 2.4 156
  199.1106 1.4 91
  205.1019 0.8 52
  208.0867 0.9 58
  209.0939 2 130
  210.1022 1.1 71
  211.1109 2.8 182
  213.0885 0.6 39
  213.1248 1.1 71
  219.1183 0.7 45
  221.0939 1.3 84
  222.1035 0.7 45
  223.1079 2.7 176
  224.1168 1.1 71
  225.1259 6.1 398
  226.1333 3.8 248
  227.1413 2.2 143
  233.0965 1.2 78
  234.1009 0.9 58
  235.1103 2.7 176
  237.1253 2.9 189
  239.1404 2.3 150
  241.1562 0.8 52
  245.0947 0.5 32
  246.1037 0.5 32
  247.1071 0.7 45
  247.1422 0.4 26
  248.1186 1.6 104
  249.1265 2 130
  251.1398 1.5 97
  253.1207 0.8 52
  253.1565 1.1 71
  255.1357 0.6 39
  261.1251 1.4 91
  262.1322 1.8 117
  263.1419 4.2 274
  264.1482 1.1 71
  265.1243 0.7 45
  265.1581 3.8 248
  267.1718 0.6 39
  272.1158 0.6 39
  275.1416 1.2 78
  277.1325 0.5 32
  277.158 4.1 267
  279.1355 1.1 71
  281.1514 1.6 104
  281.1834 0.5 32
  287.1385 2.4 156
  289.1566 0.5 32
  290.1234 0.4 26
  293.1489 0.6 39
  295.1663 2.4 156
  297.1473 0.7 45
  305.1513 4.5 293
  307.1694 0.7 45
  323.1622 6.9 450
  325.1746 1.1 71
  341.1687 0.8 52
  395.2194 0.6 39
  413.2303 9.4 613
//