ACCESSION: MSBNK-BAFG-CSL2311094970
RECORD_TITLE: Budesonide; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-00dj-0940000000-0b0102b3c58745da3219
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  77.0408 1.6 113
  79.0562 1.1 77
  81.0721 1.1 77
  91.0548 4.1 290
  93.07 1 70
  95.0846 0.5 35
  105.0689 2.4 170
  107.0491 0.6 42
  107.0852 1.3 92
  109.0644 0.9 63
  115.0547 1.3 92
  117.068 1.4 99
  119.0624 0.4 28
  119.085 3.7 262
  121.0641 6.7 474
  127.0522 0.7 49
  128.0611 1.8 127
  129.0675 1.4 99
  130.0769 0.7 49
  131.0881 1.1 77
  132.0571 1.6 113
  133.0651 0.5 35
  133.0993 0.6 42
  135.081 1.5 106
  139.0736 0.6 42
  141.0675 1.2 85
  142.0778 0.4 28
  143.0835 1.7 120
  144.056 0.5 35
  145.0643 3 212
  145.101 1.8 127
  146.0729 0.8 56
  147.0796 14.1 999
  153.0714 1.2 85
  154.0806 0.7 49
  155.0844 1.6 113
  157.0646 0.9 63
  157.1012 0.6 42
  158.0721 3.5 247
  159.0792 2.5 177
  161.0946 1.1 77
  163.0758 0.4 28
  165.0673 0.9 63
  167.084 0.9 63
  169.0631 0.5 35
  169.1001 0.5 35
  170.0714 0.9 63
  171.0802 9.2 651
  172.0852 0.4 28
  173.0955 6.4 453
  178.0765 0.7 49
  179.0856 2.4 170
  181.0632 1.2 85
  181.1005 1 70
  182.0717 0.8 56
  183.0824 1.8 127
  183.118 0.6 42
  184.0855 0.9 63
  185.0931 1.8 127
  187.1087 0.6 42
  189.0663 0.4 28
  190.0805 0.5 35
  191.0835 1.1 77
  192.0931 2.5 177
  193.0997 2.4 170
  194.0724 0.8 56
  195.0797 2.7 191
  195.1163 0.6 42
  196.088 2.5 177
  197.0947 2.6 184
  198.1047 0.6 42
  199.1085 0.8 56
  203.0833 0.8 56
  205.0992 0.9 63
  207.08 0.9 63
  207.1157 1.6 113
  208.0864 1.5 106
  209.0948 2.9 205
  209.1332 0.4 28
  210.1031 3.4 240
  211.1102 4.4 311
  215.0839 0.9 63
  216.0897 0.6 42
  217.0998 0.6 42
  218.0724 0.5 35
  219.0776 1 70
  219.1145 0.7 49
  220.0878 0.9 63
  221.0964 3 212
  222.1027 1.7 120
  223.111 1.4 99
  224.1201 1.1 77
  225.1256 1.3 92
  226.1357 1.3 92
  229.0975 0.8 56
  231.0839 0.5 35
  231.1178 0.7 49
  232.0863 0.5 35
  233.0954 1.7 120
  233.1284 0.5 35
  234.1035 1.4 99
  235.1115 2.2 155
  236.1164 0.6 42
  237.1246 1.1 77
  243.1167 0.4 28
  245.0978 0.8 56
  247.1104 2.2 155
  248.1192 1.7 120
  249.125 1.9 134
  250.1326 0.5 35
  251.145 0.7 49
  259.1123 0.6 42
  261.1267 0.6 42
  262.1329 1 70
//