ACCESSION: MSBNK-BAFG-CSL2311109912
RECORD_TITLE: Dexamethasone; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-002r-0492000000-0897c509d51894ec2992
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
  81.0763 1.3 11
  91.058 2 17
  93.0732 3.2 28
  95.0549 1.7 15
  95.0891 6.5 58
  97.0679 2.4 21
  105.0727 3.5 31
  107.0884 11.9 106
  109.0697 2.2 19
  109.1041 3.2 28
  111.083 2.3 20
  113.0619 1.3 11
  115.0782 2.7 24
  119.0874 10.1 90
  121.0673 12.2 109
  121.103 5.4 48
  123.0831 5.5 49
  125.0618 4.9 43
  125.0969 2.2 19
  131.0877 6.7 59
  133.0667 5.1 45
  133.1035 3.8 33
  135.0819 16.4 146
  137.0977 5.6 50
  139.0759 1.4 12
  143.0889 4.3 38
  145.0672 3.6 32
  145.1028 3.9 34
  147.082 65.3 583
  149.0977 13.7 122
  151.0772 3.1 27
  151.1124 1.8 16
  153.0925 9.7 86
  155.0825 1.9 16
  157.1032 2.8 25
  158.071 1.2 10
  159.0816 16.1 143
  159.1176 1.3 11
  161.0631 1.3 11
  161.0968 15.5 138
  163.0772 2.7 24
  163.113 1.8 16
  165.0935 3.9 34
  167.1066 3.7 33
  169.0648 2.6 23
  171.0815 36.1 322
  171.1126 2.8 25
  173.0974 26.2 234
  175.078 1.5 13
  175.1127 1.9 16
  177.0916 10.9 97
  179.0838 1.9 16
  181.1003 1.4 12
  183.0803 5.2 46
  185.0963 21.1 188
  187.0749 11.8 105
  187.112 8.8 78
  189.0909 4.8 42
  193.0983 3 26
  195.0847 3 26
  195.1084 3.1 27
  195.1216 1.2 10
  196.0908 1.5 13
  197.0958 12.3 109
  197.1331 1.4 12
  199.075 1.4 12
  199.1109 8.1 72
  201.0902 1.7 15
  201.1296 1.8 16
  203.1058 2.8 25
  204.0896 1.6 14
  205.1006 1.5 13
  207.1191 1.9 16
  208.0899 2.9 25
  209.0953 9.7 86
  209.1318 5.4 48
  210.1067 2.5 22
  211.0787 1.6 14
  211.1118 22.6 201
  212.1174 1.5 13
  213.0925 3.4 30
  213.1273 15.1 134
  215.1056 6.6 58
  219.116 5.2 46
  221.0973 10.8 96
  221.1367 3.2 28
  222.1023 7.1 63
  223.1122 26 232
  224.1176 4 35
  225.0917 1.9 16
  225.1268 19.1 170
  227.109 2.8 25
  227.1434 11.4 101
  229.1218 1.4 12
  231.1155 2.2 19
  233.0939 1.7 15
  233.1305 1.5 13
  234.1026 1.6 14
  235.1113 24.8 221
  236.1221 1.9 16
  237.1274 111.8 999
  238.1343 2 17
  239.1425 37.5 335
  241.1226 14.6 130
  241.1543 1.6 14
  243.1064 1.8 16
  245.0949 1.7 15
  245.1314 1.7 15
  246.1037 1.7 15
  247.1108 2 17
  247.1483 1.9 16
  248.117 5.1 45
  249.1279 17.4 155
  249.1622 1.8 16
  250.1364 1.6 14
  251.1062 2.8 25
  251.1433 10.1 90
  252.1531 2.3 20
  253.1216 19.7 176
  253.1564 9.5 84
  255.1374 11.8 105
  257.1345 2.8 25
  258.1359 1.5 13
  259.1097 3 26
  259.1407 2.4 21
  260.1207 3.9 34
  261.1288 10.8 96
  261.1611 1.8 16
  262.1375 6.7 59
  263.1076 1.7 15
  263.1434 30 268
  264.15 3 26
  265.1094 1.2 10
  265.1261 1.4 12
  265.1559 8.1 72
  267.1364 19.9 177
  269.156 1.4 12
  271.1081 1.3 11
  272.1174 3.8 33
  273.1275 3 26
  273.1634 3 26
  274.1338 4 35
  275.1418 18.4 164
  276.1501 9 80
  277.1189 2.2 19
  277.1579 43 384
  278.1667 16.3 145
  279.1313 1.6 14
  279.1739 63 562
  281.1526 5.5 49
  281.187 5.8 51
  283.1508 1.7 15
  286.1355 8.7 77
  289.1592 18.1 161
  290.1281 1.4 12
  291.1371 1.2 10
  291.1735 48.3 431
  293.1533 4.4 39
  295.1372 2.6 23
  295.1661 14.8 132
  296.1745 2.6 23
  297.1474 1.4 12
  297.1848 9.3 83
  301.1592 26.9 240
  304.1434 2.5 22
  306.1635 2.2 19
  307.1704 24.6 219
  309.1839 23.5 209
  311.165 4.3 38
  319.1698 45.5 406
  325.1782 9 80
  327.1942 3.4 30
  337.1798 39.6 353
  355.1908 51.4 459
  373.2011 1.7 15
//