ACCESSION: MSBNK-BAFG-CSL2311109905
RECORD_TITLE: Dexamethasone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00or-2920000000-6e35582d248c1c6f6b48
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
  43.0299 2 54
  43.0407 0.5 13
  51.0324 1.8 48
  55.0269 0.8 21
  65.0459 5.6 151
  67.0599 2.8 75
  69.0417 0.4 10
  69.0738 0.4 10
  75.0312 0.5 13
  77.0442 29.8 806
  78.0515 2 54
  79.0598 7.9 213
  81.0748 0.8 21
  89.0453 1.3 35
  91.0587 36.9 999
  93.0727 2.7 73
  95.0524 0.7 18
  95.0915 0.8 21
  101.0414 0.6 16
  102.0504 2.1 56
  103.0584 9 243
  104.0647 2 54
  105.0369 0.6 16
  105.0729 7.5 203
  107.0531 2.9 78
  107.0879 1.1 29
  108.0604 0.5 13
  109.0468 1.1 29
  115.0573 31.3 847
  116.0637 4.5 121
  117.0725 5.1 138
  119.0876 3.4 92
  121.0678 12.9 349
  126.0492 1.1 29
  127.0559 9.2 249
  128.0646 27.9 755
  129.0719 6.7 181
  130.0802 1.5 40
  131.0517 8.7 235
  131.09 1 27
  132.0584 5.5 148
  133.0494 0.6 16
  133.067 0.5 13
  135.0824 0.9 24
  139.0571 2.6 70
  140.064 1.3 35
  141.0717 12 324
  142.078 2.4 64
  143.0874 1.2 32
  144.0591 2.3 62
  145.0655 2.5 67
  146.0545 1.2 32
  146.0745 0.5 13
  147.0801 1.4 37
  150.0477 1 27
  151.0553 4.7 127
  152.0638 16 433
  153.0718 8.3 224
  154.0791 1.2 32
  155.0504 1.8 48
  155.0875 1.9 51
  156.057 0.5 13
  156.0964 0.4 10
  157.0658 2.6 70
  158.0728 1.5 40
  159.0701 0.5 13
  163.0554 1.2 32
  164.0626 1.7 46
  165.0713 26 703
  166.079 3.5 94
  167.0867 2.7 73
  168.058 1.9 51
  169.0659 1.5 40
  170.0703 0.7 18
  171.082 1 27
  175.0544 0.5 13
  176.063 3.9 105
  177.0711 3.6 97
  178.0788 26.3 712
  179.0853 10.7 289
  180.0923 0.9 24
  181.0653 7.1 192
  181.1003 0.9 24
  182.0757 1.7 46
  183.0609 0.5 13
  183.0801 0.7 18
  187.0551 0.4 10
  188.0638 0.9 24
  189.0711 19.3 522
  190.078 7.6 205
  191.0866 8.4 227
  192.0536 0.5 13
  192.0976 1.9 51
  193.0713 0.8 21
  193.1024 1.3 35
  194.0725 2.7 73
  195.082 3.4 92
  196.0879 0.5 13
  200.0651 0.5 13
  201.0743 2.5 67
  202.0781 18.3 495
  203.0852 8.7 235
  204.0946 2.1 56
  205.0653 3.6 97
  205.1028 1.5 40
  206.073 1.1 29
  207.0807 3.7 100
  208.0777 0.8 21
  208.0902 0.8 21
  209.0937 1.3 35
  210.0766 0.5 13
  213.0686 2.1 56
  214.0755 0.6 16
  215.0856 12.4 335
  216.0928 2.2 59
  217.1007 1.4 37
  218.0756 4 108
  219.0806 2.6 70
  219.1089 0.5 13
  220.0826 0.7 18
  221.0986 2.5 67
  226.0748 4.7 127
  227.0863 3.4 92
  228.0926 5.2 140
  229.1041 2.8 75
  231.0787 4.9 132
  231.1129 0.4 10
  232.0823 0.7 18
  233.0941 2 54
  239.0863 1.4 37
  240.0895 0.6 16
  241.0998 0.9 24
  242.0707 0.6 16
  242.1021 0.6 16
  244.0875 0.9 24
  245.0981 1.9 51
  246.1134 0.4 10
  247.1051 0.5 13
  247.1173 0.9 24
  252.0991 0.7 18
  255.0797 0.5 13
  256.0844 1 27
  257.0999 0.5 13
  261.1281 0.6 16
//