ACCESSION: MSBNK-BAFG-CSL2311109901
RECORD_TITLE: Dexamethasone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00or-2920000000-9b687f5659513b7905f4
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
  43.0295 2.2 59
  65.0461 3.7 99
  67.0591 2.8 75
  69.0391 0.6 16
  69.0762 0.5 13
  77.044 25.5 684
  78.0519 0.9 24
  79.0586 7.2 193
  81.0747 0.8 21
  83.0478 0.4 10
  91.0586 37.2 999
  92.0669 0.6 16
  93.0744 3.6 96
  95.0906 1.3 34
  102.0494 1.4 37
  103.058 6.9 185
  104.066 2.1 56
  105.035 0.6 16
  105.073 10.2 273
  107.0515 3.6 96
  107.0887 2.2 59
  109.0482 0.6 16
  109.1044 0.5 13
  115.0572 25.8 692
  116.0639 5 134
  117.0721 7.2 193
  119.0494 0.5 13
  119.0882 5.5 147
  121.0673 15.5 416
  123.0811 0.6 16
  125.0619 0.4 10
  125.0802 0.4 10
  126.0482 1.3 34
  127.0561 6.6 177
  128.0637 28.8 773
  129.0716 8.4 225
  130.0781 1.5 40
  131.0508 7.2 193
  131.0872 1.9 51
  132.0581 7.2 193
  133.0673 0.8 21
  133.1028 0.5 13
  135.0824 1.2 32
  139.0553 1.8 48
  140.0646 0.8 21
  141.0711 12.7 341
  142.078 3.8 102
  143.086 2.1 56
  144.0566 4.8 128
  145.0663 4.3 115
  145.1033 0.7 18
  146.0717 1.5 40
  147.0799 4.1 110
  151.0559 1.8 48
  152.0641 9.6 257
  153.07 8 214
  154.0801 2 53
  155.0496 1.1 29
  155.0864 3.3 88
  156.0573 0.7 18
  156.0935 0.5 13
  157.0668 3.8 102
  158.0746 3.4 91
  159.0575 0.4 10
  159.0794 1.9 51
  160.0723 0.4 10
  161.0907 0.5 13
  164.0643 0.9 24
  165.0708 22.7 609
  166.0779 3.7 99
  167.0858 2.9 77
  168.0573 2 53
  168.0932 0.4 10
  169.0639 3.1 83
  169.104 0.5 13
  170.0734 1 26
  171.0796 2.8 75
  176.0622 2.5 67
  177.0711 2.8 75
  178.0784 22.6 606
  179.0857 14.6 392
  180.0969 1.9 51
  181.0647 8.3 222
  181.0964 1.3 34
  182.0736 2.3 61
  183.0801 1.5 40
  185.0943 0.4 10
  188.0581 0.4 10
  189.0698 15.9 426
  190.0776 7.5 201
  191.0871 9.3 249
  192.0557 0.4 10
  192.0917 2.7 72
  193.0731 0.4 10
  193.1019 2.6 69
  194.0734 4.8 128
  194.1119 0.6 16
  195.0787 4.6 123
  195.1145 0.7 18
  196.0916 1.1 29
  197.0924 0.8 21
  201.0701 1.6 42
  202.0789 12.9 346
  203.0846 8.5 228
  204.0949 2 53
  205.0656 3.5 93
  205.1006 3.3 88
  206.0735 1.7 45
  207.0802 5.1 136
  207.1182 0.4 10
  208.0883 3.1 83
  209.0964 3.2 85
  211.11 0.6 16
  214.0817 1.1 29
  215.0846 11.3 303
  216.0933 3.2 85
  217.1015 1.5 40
  218.0721 3.7 99
  219.0805 4.9 131
  219.1175 0.8 21
  220.083 0.8 21
  221.097 3.8 102
  222.1016 1 26
  223.0779 0.4 10
  223.1123 0.5 13
  226.0739 2.5 67
  227.087 2.5 67
  228.0923 3.6 96
  229.1028 3.7 99
  230.1043 0.4 10
  231.0815 5.4 145
  231.1082 0.5 13
  232.0897 2.5 67
  233.0938 2.3 61
  234.099 0.8 21
  234.1108 0.6 16
  235.1112 0.5 13
  239.0854 1.8 48
  240.0966 1 26
  241.0968 0.8 21
  242.0671 0.7 18
  242.1081 0.6 16
  243.0786 0.4 10
  243.113 0.4 10
  244.0903 1.2 32
  245.0976 3.1 83
  246.1024 1.2 32
  247.0793 0.9 24
  247.1145 1.3 34
  256.0932 0.9 24
  257.0974 0.5 13
  258.1008 0.6 16
  261.0874 0.5 13
  261.1274 0.4 10
//