ACCESSION: MSBNK-BAFG-CSL2311109910
RECORD_TITLE: Dexamethasone; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.10
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$NAME: Dexamethasone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₂H₂₉FO₅
CH$EXACT_MASS: 392.1999
CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
CH$LINK: CAS 50-02-2
CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 9.089 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 393.2072
MS$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$SPLASH: splash10-00ou-3920000000-673c52b319b0f8914cf4
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  43.0301 2.3 72
  51.0324 3.4 107
  65.0457 7.5 237
  67.0609 1.4 44
  74.0177 0.6 18
  75.0274 0.8 25
  77.0445 31 980
  78.0506 3.9 123
  79.0602 4.7 148
  81.0751 0.9 28
  89.0433 2 63
  91.0586 28 885
  93.0739 1.3 41
  101.0424 0.7 22
  102.0494 3.5 110
  103.0577 6.4 202
  104.0652 1.1 34
  105.073 3 94
  107.0533 2 63
  107.0906 0.5 15
  109.0476 0.6 18
  115.0568 31.6 999
  116.0636 3.1 98
  117.0735 2 63
  119.0866 0.9 28
  121.0676 6 189
  126.0471 1.8 56
  127.0574 7.7 243
  128.064 21.2 670
  129.0703 4.6 145
  130.0815 0.7 22
  131.0513 7.1 224
  132.059 2 63
  133.0464 0.8 25
  139.0576 4.3 135
  140.0643 0.9 28
  141.071 7.9 249
  142.0794 0.8 25
  143.0906 0.4 12
  144.0575 1.4 44
  145.0647 1.3 41
  146.0527 0.7 22
  150.0468 1.1 34
  151.0551 6 189
  152.0631 17.7 559
  153.0719 5.2 164
  154.0754 0.7 22
  155.052 1 31
  155.0913 0.6 18
  157.066 1.7 53
  158.074 0.8 25
  163.0553 2.7 85
  164.0614 3.6 113
  165.0705 20.7 654
  166.0807 1.3 41
  167.0817 0.4 12
  168.0609 1 31
  169.0655 0.5 15
  176.063 4.9 154
  177.0712 5.3 167
  178.0783 16 505
  179.0855 2.6 82
  181.0648 3.2 101
  187.0534 1.4 44
  188.0623 1.7 53
  189.0702 20.4 644
  190.0779 2.6 82
  191.0845 2.9 91
  194.0702 1.4 44
  200.0635 1.2 37
  201.0699 2.1 66
  202.0791 16.3 515
  203.0854 3.5 110
  204.0955 0.7 22
  205.0668 2.1 66
  207.0779 1.5 47
  213.072 3.5 110
  214.0757 0.6 18
  214.0923 0.4 12
  215.0863 5.9 186
  216.0934 0.9 28
  218.0738 1.5 47
  219.0808 1.1 34
  225.0703 0.7 22
  226.0785 5 158
  227.0832 1.6 50
  228.0951 3 94
  229.1058 1 31
  231.0846 1.9 60
  232.0813 0.8 25
  239.0863 1.6 50
  240.0902 0.4 12
//