ACCESSION: MSBNK-BAFG-CSL2311109907
RECORD_TITLE: Dexamethasone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-00or-3910000000-4705e7d710a8bf6ddc16
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  43.0291 1.8 57
  43.0401 0.4 12
  51.033 6.6 211
  55.0305 0.6 19
  65.0452 9.2 294
  67.0614 0.7 22
  74.0211 0.6 19
  75.0293 1.2 38
  76.0355 1 32
  77.044 31.2 999
  78.0506 3.6 115
  79.0602 3.4 108
  83.0333 0.5 16
  89.0435 4.2 134
  91.0585 18.9 605
  93.0764 0.9 28
  94.0451 0.6 19
  95.0532 0.4 12
  101.0429 0.9 28
  102.0489 4.9 156
  103.0565 5.7 182
  104.0641 0.7 22
  105.0727 1.4 44
  107.0521 1.2 38
  109.0485 1 32
  113.0402 0.6 19
  115.0563 26.4 845
  116.0642 1.7 54
  117.0737 1 32
  121.0657 1.6 51
  125.0406 0.7 22
  126.0469 2.9 92
  127.0561 6.5 208
  128.0638 15.7 502
  129.0727 1.9 60
  131.0507 4.8 153
  132.0605 0.7 22
  133.0475 1.1 35
  138.0461 0.5 16
  139.0559 4.3 137
  141.0723 3.9 124
  145.0651 0.8 25
  146.0575 0.4 12
  150.0465 2.5 80
  151.0548 6.5 208
  152.063 17.2 550
  153.0701 2.7 86
  155.0519 0.7 22
  162.0492 0.6 19
  163.0547 5.1 163
  164.0625 5.1 163
  165.0702 15.1 483
  168.0612 0.6 19
  174.0434 0.5 16
  175.0568 1 32
  176.0623 7.4 236
  177.071 3.7 118
  178.0773 8.1 259
  179.0791 0.9 28
  179.0894 0.4 12
  181.0655 1.8 57
  183.0651 0.4 12
  187.054 2.9 92
  188.0604 3.1 99
  189.0701 16.6 531
  190.079 1.4 44
  191.0826 1 32
  200.0618 3.3 105
  201.0701 3.3 105
  202.0773 9.9 316
  203.0828 1 32
  205.0672 0.8 25
  213.0694 4.2 134
  215.0841 4.4 140
  219.0806 0.5 16
  224.0634 1.1 35
  225.0688 1 32
  226.0798 4.1 131
  227.0805 0.4 12
  228.0968 0.5 16
  231.085 0.6 19
  238.0773 0.8 25
  239.0819 1.2 38
//