ACCESSION: MSBNK-BAFG-CSL2311094971
RECORD_TITLE: Budesonide; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-00dj-0960000000-be56be440fbd3cd37b96
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  77.0431 0.6 29
  79.0556 0.6 29
  81.0713 1.1 53
  91.0558 2 96
  93.0696 1.1 53
  95.0835 0.5 24
  97.0645 0.6 29
  105.0694 2.4 116
  107.0503 0.7 33
  107.0869 0.5 24
  109.065 1 48
  115.0535 0.5 24
  117.0685 1.1 53
  119.0848 3 145
  121.0645 7.4 358
  123.0795 0.4 19
  128.0618 1.1 53
  129.0696 1.2 58
  131.0506 0.6 29
  131.0854 1.4 67
  132.057 1.1 53
  133.0648 0.7 33
  135.0796 2.8 135
  137.0609 1.3 63
  139.074 0.7 33
  141.0695 0.5 24
  143.084 0.9 43
  145.0642 3 145
  145.0993 1.9 92
  147.0801 20.6 999
  153.0706 0.6 29
  154.0775 0.5 24
  155.0845 2 96
  157.1022 0.6 29
  158.0719 2.9 140
  159.0806 3.4 164
  161.0959 1.9 92
  163.0759 0.7 33
  165.0731 0.6 29
  166.0788 0.4 19
  167.0835 1.3 63
  169.0992 1.1 53
  170.0734 0.8 38
  171.0794 11.1 538
  171.1185 0.6 29
  172.0894 0.6 29
  173.0955 13.1 635
  178.0775 0.7 33
  179.0861 1 48
  181.1023 0.7 33
  183.0791 0.9 43
  185.0947 2.6 126
  185.1373 0.4 19
  187.1119 0.7 33
  189.0921 0.5 24
  191.0865 0.6 29
  192.0922 1.3 63
  193.1011 1.6 77
  194.0669 0.7 33
  195.0795 1.5 72
  195.1186 0.9 43
  196.0874 1.4 67
  197.0946 3.7 179
  198.1033 0.7 33
  199.1106 1.6 77
  203.0871 0.4 19
  205.0996 0.8 38
  207.0848 0.5 24
  207.1158 2.2 106
  208.0869 1 48
  209.0952 3.1 150
  210.1032 2.9 140
  211.1112 6.5 315
  213.0902 0.6 29
  213.128 1.2 58
  215.087 0.6 29
  219.0803 0.4 19
  219.1172 0.7 33
  220.0882 0.5 24
  221.0954 2.6 126
  221.1319 0.5 24
  222.1016 2.5 121
  223.1102 2.9 140
  224.1181 1.3 63
  225.1255 6.2 300
  226.1347 4.1 198
  227.1008 0.7 33
  227.1416 1.5 72
  228.095 0.6 29
  230.1081 0.4 19
  231.0745 0.4 19
  232.0861 0.6 29
  233.0945 1.4 67
  233.1301 0.6 29
  234.1023 1.6 77
  235.1106 2.9 140
  236.1176 1.1 53
  237.1259 3.8 184
  239.1442 1.1 53
  245.0946 0.6 29
  246.1046 1.1 53
  247.1103 2.4 116
  248.1183 2.2 106
  249.1258 2.5 121
  250.1331 0.5 24
  251.1438 1.5 72
  253.1551 0.5 24
  255.12 0.4 19
  260.1168 0.5 24
  261.1265 1.5 72
  262.1385 1.5 72
  263.1072 0.6 29
  263.1435 2.4 116
  264.1493 1.7 82
  265.158 2.1 101
  271.1086 0.5 24
  272.117 1.2 58
  275.139 0.7 33
  276.1095 0.5 24
  277.1192 0.4 19
  277.1581 1.7 82
  281.1298 0.4 19
  287.1356 1.3 63
  295.1719 0.6 29
  305.1516 1.1 53
  323.1633 0.6 29
//