ACCESSION: MSBNK-BAFG-CSL2311109909
RECORD_TITLE: Dexamethasone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-00dj-0791000000-325efad94f1f0e2cf22a
PK$NUM_PEAK: 272
PK$PEAK: m/z int. rel.int.
  43.0309 1.5 33
  67.0607 1.5 33
  69.0394 0.8 17
  69.0754 1.1 24
  71.02 0.5 11
  71.0544 0.8 17
  77.0429 2.1 46
  79.059 2.4 52
  81.075 1.5 33
  83.0527 0.8 17
  85.0684 0.6 13
  91.0582 7.1 156
  93.0743 5.2 114
  95.0529 1.8 39
  95.0887 5.4 119
  97.0669 1.4 30
  99.0476 0.5 11
  103.0574 0.6 13
  105.0725 7 154
  107.0503 0.9 19
  107.0882 11.4 251
  109.0678 2.1 46
  109.1035 3 66
  111.0828 1.2 26
  115.0567 1.3 28
  115.0766 0.8 17
  116.0651 1 22
  117.0579 0.5 11
  117.0714 2.3 50
  119.0876 10 220
  121.0669 16 352
  121.1044 3.5 77
  123.0831 2.9 63
  125.0619 3.3 72
  125.0985 1 22
  127.0616 0.5 11
  128.0639 2.8 61
  129.0719 2.2 48
  131.0502 0.9 19
  131.0874 7.4 163
  132.0586 1.7 37
  133.0676 3.5 77
  133.1025 4 88
  135.0822 12.3 271
  137.063 1.1 24
  137.0979 3.4 74
  141.0698 2.4 52
  142.0791 1.5 33
  143.086 7.6 167
  144.0609 1.3 28
  145.0653 6.2 136
  145.1016 3.8 83
  146.0757 1.3 28
  147.0815 45.3 999
  149.0975 6.5 143
  151.0778 2 44
  151.1099 0.8 17
  152.0657 0.6 13
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  153.0911 2.7 59
  154.0777 0.5 11
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  189.0852 1.7 37
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  206.1057 2.3 50
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  223.1118 16.5 363
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  373.2017 0.7 15
//