ACCESSION: MSBNK-BAFG-CSL2311094967
RECORD_TITLE: Budesonide; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-024i-0492100000-ee2f6205f45ca6cb15e2
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  95.0851 0.5 19
  101.0243 0.6 22
  105.0694 0.6 22
  109.0658 0.5 19
  119.0871 0.8 30
  121.0638 3.4 130
  123.0789 0.6 22
  133.0657 0.6 22
  135.0788 2.1 80
  137.061 1.3 49
  139.0727 0.9 34
  145.0649 0.5 19
  147.0794 14.6 558
  149.057 0.6 22
  149.0962 0.5 19
  151.0737 0.6 22
  155.0706 1.8 68
  157.099 0.6 22
  159.0818 1.6 61
  161.0934 1.5 57
  163.075 1.5 57
  165.09 0.7 26
  171.0785 7.7 294
  173.0951 13.8 528
  175.1121 0.5 19
  177.09 0.5 19
  181.0856 0.7 26
  183.0779 0.5 19
  185.094 1.6 61
  187.0732 0.6 22
  187.1111 1.4 53
  189.0887 0.5 19
  195.0864 0.6 22
  197.0952 2.4 91
  199.1108 1.6 61
  201.0893 0.8 30
  207.1142 0.5 19
  209.0943 1.6 61
  211.1111 2.5 95
  213.0888 0.8 30
  213.1263 1.3 49
  215.101 0.7 26
  221.0943 1.8 68
  223.1113 2.8 107
  224.1193 0.7 26
  225.0895 0.4 15
  225.1272 10.9 417
  226.1344 6.4 244
  227.141 7.1 271
  235.1098 1.9 72
  237.126 5.6 214
  239.1074 0.9 34
  239.1415 4 153
  241.1583 2.4 91
  243.1021 0.4 15
  243.1381 0.5 19
  247.1126 0.8 30
  248.1211 1 38
  249.1261 3 114
  250.133 0.6 22
  251.1054 0.7 26
  251.1416 2.5 95
  253.1218 1.5 57
  253.1586 2 76
  255.136 1 38
  260.117 0.5 19
  261.1274 2.4 91
  262.1332 1.1 42
  263.1014 0.8 30
  263.1423 9 344
  264.121 0.4 15
  264.1499 1.5 57
  265.1212 0.7 26
  265.1583 7.7 294
  267.1323 0.4 15
  267.173 1.3 49
  272.1131 0.5 19
  274.1356 0.5 19
  275.1415 1.9 72
  277.122 1.1 42
  277.1574 10.2 390
  279.1365 1.7 65
  279.1723 1.1 42
  281.153 2.8 107
  281.1894 0.9 34
  283.1684 2.8 107
  287.1421 3.8 145
  289.159 1.5 57
  290.1344 0.7 26
  293.1522 2.3 88
  293.191 0.5 19
  295.1312 0.6 22
  295.1685 6.6 252
  297.1552 0.5 19
  305.1526 10.6 405
  307.1708 2.3 88
  313.1665 0.6 22
  313.1787 0.8 30
  321.1425 1.5 57
  323.1635 17.5 669
  325.18 2.3 88
  339.1607 0.6 22
  341.1718 3.1 118
  343.1867 0.6 22
  377.2111 0.7 26
  395.2222 1 38
  413.2317 26.1 999
//