ACCESSION: MSBNK-BAFG-CSL2311109916
RECORD_TITLE: Dexamethasone; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0fvi-4910000000-30a526e0dd868d231003
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  43.0304 1.2 42
  51.0322 7.6 268
  55.0267 0.4 14
  65.0448 8.3 292
  67.0609 0.9 31
  74.0216 1.2 42
  75.0267 2 70
  76.0353 1.3 45
  77.0439 28.3 999
  78.051 3.5 123
  79.0592 2 70
  83.0342 0.6 21
  89.0429 4.8 169
  91.0581 14.9 525
  94.0481 0.4 14
  101.043 0.8 28
  102.0498 5.6 197
  103.0571 4.5 158
  105.0723 0.5 17
  107.0511 1 35
  109.0486 0.5 17
  113.0402 0.6 21
  115.0565 23.9 843
  116.0634 1 35
  117.0722 0.7 24
  121.0663 1.3 45
  125.0406 0.9 31
  126.0475 3.9 137
  127.0569 6.2 218
  128.0636 11.3 398
  129.0734 1 35
  131.0506 2.4 84
  133.0468 1 35
  138.0512 0.4 14
  139.0553 4.8 169
  141.0731 2.4 84
  146.0582 0.4 14
  149.045 0.7 24
  150.0464 3.4 120
  151.0543 7 247
  152.0635 16.1 568
  153.0733 1 35
  157.0681 0.4 14
  162.0451 0.4 14
  162.0533 0.6 21
  163.0544 6.2 218
  164.0629 4.3 151
  165.07 11.8 416
  174.0447 0.7 24
  175.0573 0.9 31
  176.0636 7.7 271
  177.0701 2.5 88
  178.078 5.1 180
  181.066 0.6 21
  187.0527 4.4 155
  188.0635 3.6 127
  189.0698 12.2 430
  190.0789 0.7 24
  191.085 0.7 24
  199.0594 0.4 14
  200.0628 4.2 148
  201.0711 2.7 95
  202.0775 8.3 292
  203.0845 0.9 31
  205.0636 0.7 24
  211.0585 0.7 24
  213.0693 3.8 134
  215.0818 2.1 74
  218.0682 0.6 21
  224.0634 1.5 52
  225.0713 1 35
  226.0776 3.5 123
  237.0715 0.7 24
  239.0846 1 35
//