ACCESSION: MSBNK-BAFG-CSL2311109906
RECORD_TITLE: Dexamethasone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-004i-1940000000-5b7a20280eae5358fd46
PK$NUM_PEAK: 207
PK$PEAK: m/z int. rel.int.
  43.0286 1.8 54
  55.027 0.6 18
  57.0433 0.7 21
  65.0447 1.6 48
  67.0606 3.6 108
  69.04 1.1 33
  71.0177 0.6 18
  71.0557 0.6 18
  77.0435 13.7 412
  78.053 0.8 24
  79.0597 7.1 213
  81.0382 0.5 15
  81.0753 2.3 69
  83.0513 0.7 21
  91.0583 33.2 999
  93.0742 7.4 222
  95.0517 0.9 27
  95.0896 3.1 93
  97.0691 0.9 27
  102.0494 0.8 24
  103.0572 3.8 114
  104.0654 1.1 33
  105.0736 16.2 487
  107.0508 4 120
  107.089 5.1 153
  109.0471 0.5 15
  109.0668 1 30
  109.103 1.7 51
  111.0816 0.8 24
  113.0624 0.4 12
  115.0563 14.5 436
  116.0647 4.6 138
  117.0721 8.4 252
  119.0526 0.8 24
  119.0877 14.4 433
  121.0673 24.6 740
  123.0822 1.2 36
  125.0433 0.4 12
  125.0592 0.7 21
  125.0769 0.6 18
  127.0557 4.9 147
  128.0639 21.8 655
  129.0724 9.1 273
  130.08 2.8 84
  131.0504 3.4 102
  131.0869 3.6 108
  132.0577 9.9 297
  133.0653 2 60
  133.1036 1.8 54
  135.0828 4.7 141
  139.0563 0.6 18
  140.0648 0.8 24
  141.0709 11.1 334
  142.0796 4.9 147
  143.0867 6.7 201
  144.0588 6 180
  144.0919 0.4 12
  145.0663 9.7 291
  145.1017 2.1 63
  146.0502 0.7 21
  146.0731 3 90
  147.0822 16.8 505
  149.096 0.6 18
  151.0519 0.4 12
  152.0639 4.5 135
  153.0711 6.7 201
  154.0786 3.3 99
  155.0518 1.3 39
  155.0873 5.9 177
  156.0579 1.5 45
  156.0958 1 30
  157.0654 3.5 105
  157.1013 1.5 45
  158.0727 9.5 285
  159.0592 0.7 21
  159.0819 7.4 222
  160.0711 0.4 12
  161.0973 2.9 87
  163.0788 0.6 18
  164.0666 0.6 18
  165.0693 13.2 397
  166.0781 4.9 147
  167.0849 5.5 165
  168.0582 2 60
  168.0923 1.4 42
  169.0661 3.7 111
  169.1 1.5 45
  170.0729 2.2 66
  171.0811 10.8 324
  172.0905 1.5 45
  173.0964 2.4 72
  175.0797 0.5 15
  176.0628 1.1 33
  177.0747 1.2 36
  178.0779 13.5 406
  179.0856 19.5 586
  180.0958 3.5 105
  181.0659 8.8 264
  181.1014 2.3 69
  182.0731 3.2 96
  183.0803 3.6 108
  184.091 1 30
  185.0931 2.8 84
  187.0753 0.5 15
  189.0697 10.8 324
  190.0777 5.5 165
  191.0865 8.3 249
  192.0565 0.4 12
  192.0928 6.2 186
  193.0639 0.9 27
  193.1012 6.1 183
  194.0722 5.9 177
  194.0942 0.4 12
  194.1113 2.6 78
  195.0808 12.1 364
  195.1165 1 30
  196.0882 6.1 183
  197.0953 4.3 129
  198.1051 0.9 27
  199.1125 1 30
  201.0692 0.8 24
  202.0766 7.5 225
  203.0855 8.6 258
  204.0927 5.4 162
  205.0657 3.2 96
  205.0991 6.4 192
  206.0703 1.5 45
  206.1083 2.5 75
  207.0784 11.9 358
  207.1155 1.3 39
  208.0889 8.1 243
  209.0694 0.5 15
  209.0955 9.9 297
  210.1001 2.1 63
  211.0733 1 30
  211.1076 1.7 51
  212.1084 0.4 12
  215.0851 8.4 252
  216.0922 3.9 117
  217.1012 3.5 105
  218.0718 3.1 93
  218.1093 1.3 39
  219.0816 6.1 183
  219.1173 2.4 72
  220.0887 2.8 84
  220.1222 1 30
  221.0967 10.2 306
  221.1339 0.8 24
  222.1035 10.5 315
  223.0641 0.5 15
  223.1114 2.3 69
  224.0803 0.7 21
  224.1171 1.3 39
  225.0923 0.6 18
  225.1252 0.4 12
  226.0811 1 30
  227.0843 2.8 84
  228.0936 4 120
  229.1011 6.9 207
  230.1084 2.5 75
  231.0807 6.4 192
  231.1165 1.8 54
  232.0891 4.7 141
  232.1208 0.6 18
  233.0969 8.7 261
  234.1033 3.3 99
  235.1132 4.2 126
  236.1149 0.8 24
  237.099 0.6 18
  237.1354 1.4 42
  238.1059 0.5 15
  239.0855 0.6 18
  240.0966 0.5 15
  241.1025 1.7 51
  242.1101 1.3 39
  243.1159 3.3 99
  244.0862 1.8 54
  244.1227 0.9 27
  245.0949 5.1 153
  245.1278 0.8 24
  246.1018 3 90
  247.0841 0.5 15
  247.1113 5.6 168
  248.1184 3.8 114
  249.0886 0.5 15
  249.1299 2 60
  252.099 0.6 18
  253.1067 0.8 24
  254.1095 0.5 15
  255.0759 0.5 15
  256.0871 0.8 24
  257.0947 0.4 12
  258.0988 1.1 33
  258.1131 0.5 15
  258.1342 0.5 15
  259.1105 2.9 87
  260.1175 1 30
  261.1279 2.4 72
  262.0995 0.5 15
  262.1385 1 30
  263.1417 1.4 42
  269.107 0.4 12
  270.1021 0.6 18
  271.1117 1.9 57
  272.1254 0.6 18
  273.1302 0.7 21
  285.1274 0.4 12
//