ACCESSION: MSBNK-BAFG-CSL2311109913
RECORD_TITLE: Dexamethasone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-00or-3910000000-6a74cbef2b6e254114c9
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  43.0275 1.6 51
  51.0326 5 160
  55.0273 0.5 16
  65.0456 7.6 243
  74.0214 0.6 19
  75.0279 0.8 25
  76.036 0.5 16
  77.0441 31.2 999
  78.0514 3.6 115
  79.0602 3.8 121
  89.0431 2.8 89
  91.0579 23.2 742
  93.0755 0.8 25
  94.0448 0.7 22
  95.0533 0.6 19
  101.0408 1 32
  102.0487 4.3 137
  103.0573 6.6 211
  104.0659 1.5 48
  105.0746 1.5 48
  107.0507 1.8 57
  109.0478 0.5 16
  115.0565 28 896
  116.0641 1.8 57
  117.0713 1.6 51
  121.0675 2.9 92
  125.0378 0.5 16
  126.049 2.5 80
  127.0557 7.8 249
  128.0632 17 544
  129.0734 2.4 76
  130.0751 0.5 16
  131.0507 5.9 188
  132.0537 0.9 28
  133.0462 1 32
  139.0551 4.3 137
  140.0614 0.7 22
  141.0704 5 160
  142.0795 0.7 22
  144.0567 1.2 38
  145.0546 0.5 16
  145.0689 0.7 22
  146.0551 0.6 19
  149.0348 0.4 12
  150.0476 2 64
  151.0549 5.6 179
  152.0629 18.1 579
  153.0693 3.5 112
  155.0554 1 32
  157.0652 1 32
  162.0504 0.7 22
  163.0554 3.4 108
  164.0631 4.2 134
  165.0702 18.4 589
  166.0813 0.6 19
  167.0872 0.5 16
  171.0743 0.4 12
  175.0531 0.9 28
  176.062 7.5 240
  177.0683 3.8 121
  178.0776 12.7 406
  179.0842 1.4 44
  181.0644 1.5 48
  187.0534 1.8 57
  188.0651 2.1 67
  189.0696 19 608
  190.0761 2.2 70
  191.0832 1.7 54
  194.0721 0.7 22
  195.078 0.5 16
  200.0612 2.6 83
  201.0689 3.1 99
  202.0768 12.2 390
  203.0833 1.9 60
  205.0649 1.3 41
  207.0662 0.4 12
  213.0701 3.5 112
  214.0778 0.6 19
  215.085 4.9 156
  216.0907 0.5 16
  218.0724 1.2 38
  224.0585 0.8 25
  225.0734 0.9 28
  226.0773 4.7 150
  227.0805 0.7 22
  228.0932 1.3 41
  231.08 1.2 38
  237.0738 0.5 16
  239.0829 1.5 48
  242.0728 0.5 16
  245.0834 0.4 12
  252.0946 0.5 16
//