ACCESSION: MSBNK-BAFG-CSL2311094969
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$SPLASH: splash10-00fs-0790000000-8df74f71cbd5c7db504e
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  81.0714 0.7 34
  91.0554 1 49
  93.0739 0.8 39
  95.0857 0.7 34
  101.0233 0.5 24
  105.0696 0.6 29
  107.086 0.7 34
  109.0658 0.5 24
  117.0689 0.5 24
  119.0854 1.3 63
  121.0642 4.8 236
  123.0809 0.5 24
  129.0707 0.5 24
  131.0849 0.7 34
  132.0562 0.5 24
  133.0656 0.5 24
  133.1027 0.6 29
  135.0804 2.8 137
  137.0586 1.2 59
  139.0722 0.4 19
  143.084 0.6 29
  145.0655 1 49
  145.1003 0.6 29
  147.0802 20.3 999
  149.061 0.6 29
  149.0954 0.5 24
  155.079 1.1 54
  157.101 0.7 34
  158.0725 0.6 29
  159.08 2.7 132
  161.0958 2.1 103
  163.0749 1 49
  169.0979 0.7 34
  171.0799 8.4 413
  172.0887 0.6 29
  173.0959 14.9 733
  175.1128 0.6 29
  181.0961 0.8 39
  183.0792 0.9 44
  185.0976 2.6 127
  187.077 0.5 24
  187.1104 1.8 88
  193.1022 0.6 29
  195.0818 1.6 78
  196.088 0.7 34
  197.0944 4.1 201
  199.1127 3.1 152
  207.1184 1.2 59
  208.0893 1 49
  209.0949 2.1 103
  210.1039 1.2 59
  211.1112 4.8 236
  213.1281 1.5 73
  215.1077 0.6 29
  220.0862 0.5 24
  221.0973 2.1 103
  221.1301 0.4 19
  222.1052 1.7 83
  223.1113 3.7 182
  224.1172 1 49
  225.0908 0.8 39
  225.1266 9.9 487
  226.1351 6 295
  227.143 3.7 182
  234.1022 0.7 34
  235.1107 3.7 182
  235.1444 0.5 24
  237.1271 5.9 290
  239.1035 0.7 34
  239.1431 2.6 127
  241.1596 1.3 63
  245.0917 0.4 19
  246.1038 0.6 29
  247.1123 1.1 54
  247.1477 0.7 34
  248.1215 2 98
  249.1261 3.9 191
  250.1447 0.6 29
  251.1423 2.3 113
  253.1609 1.2 59
  255.1386 0.6 29
  259.1449 1.3 63
  261.1254 1.4 68
  262.1349 2 98
  263.1042 0.8 39
  263.1418 6 295
  264.1495 2.1 103
  265.1227 0.8 39
  265.1591 5.7 280
  267.14 0.9 44
  267.1757 0.8 39
  271.1132 0.6 29
  272.1215 1.2 59
  274.1386 0.4 19
  275.1435 1.2 59
  276.1158 0.6 29
  277.1237 0.7 34
  277.1579 5.2 255
  279.1398 0.9 44
  279.1712 0.5 24
  281.1542 1.1 54
  283.1726 0.5 24
  287.143 1.8 88
  290.1332 1.2 59
  293.1547 0.7 34
  295.1705 2.2 108
  305.1518 2.5 123
  323.1625 2.7 132
  413.229 1 49
//