ACCESSION: MSBNK-BAFG-CSL2311109911
RECORD_TITLE: Dexamethasone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-004i-1930000000-66b697c5e1b5f119910c
PK$NUM_PEAK: 177
PK$PEAK: m/z int. rel.int.
  43.0305 2.6 64
  51.0322 0.5 12
  55.0264 0.7 17
  65.0458 2.3 57
  67.0606 3.7 92
  69.0416 1 24
  77.0438 22.1 550
  78.0513 0.9 22
  79.0591 8.1 201
  81.076 1.9 47
  83.0545 0.8 19
  89.0394 0.4 9
  91.0584 40.1 999
  93.0737 5.8 144
  94.0444 0.5 12
  95.0541 0.8 19
  95.0895 2.1 52
  97.0693 0.4 9
  102.0495 0.9 22
  103.0574 6.5 161
  104.0666 1.5 37
  105.0375 0.5 12
  105.0727 14.7 366
  107.0515 4.2 104
  107.0869 2.9 72
  108.0589 0.7 17
  109.0496 0.5 12
  109.1042 0.8 19
  115.0566 22.6 563
  116.0635 4.9 122
  117.0716 7.9 196
  119.054 0.5 12
  119.0871 12.7 316
  121.0673 22 548
  125.0405 0.5 12
  125.0653 0.8 19
  127.0564 5.8 144
  128.0639 29.1 724
  129.0713 10.9 271
  130.0791 3 74
  131.0508 6.2 154
  131.0879 4 99
  132.0597 9 224
  133.0646 1.4 34
  133.1051 0.6 14
  135.0817 3 74
  139.0562 1 24
  140.0639 1 24
  141.0707 12.6 313
  142.0792 4.6 114
  143.087 4.5 112
  144.059 4.9 122
  145.0663 7.6 189
  145.1063 0.5 12
  146.0744 2.7 67
  147.0818 9.3 231
  151.0555 1.5 37
  152.0634 7.1 176
  153.0711 8.8 219
  154.0793 2.7 67
  155.0505 1.7 42
  155.0866 4.6 114
  156.0591 0.6 14
  156.0968 1 24
  157.0661 4 99
  157.1035 0.8 19
  158.0733 6.4 159
  159.0792 3.2 79
  160.0837 0.5 12
  161.097 1.1 27
  164.0665 0.8 19
  165.0706 20 498
  166.076 4.4 109
  167.0852 4.1 102
  168.0576 2.5 62
  168.0934 1 24
  169.0637 4.3 107
  169.1015 0.7 17
  170.0721 1.6 39
  171.0805 6.5 161
  172.0906 0.8 19
  173.0977 1.7 42
  176.0612 2 49
  177.0694 2.7 67
  177.0888 0.6 14
  178.0779 18.6 463
  179.0859 17.8 443
  180.0944 2.8 69
  181.0656 10.8 269
  181.1016 1.9 47
  182.0713 3.5 87
  183.0782 3.5 87
  184.0893 1 24
  185.0938 1.7 42
  189.0701 15.4 383
  190.0768 8 199
  191.0861 10.9 271
  192.0924 5.6 139
  193.1006 5.5 137
  194.0724 4.9 122
  194.11 1.6 39
  195.0804 9.3 231
  195.1142 0.7 17
  196.0902 2.1 52
  197.0954 2.4 59
  198.1044 0.6 14
  201.0713 1.6 39
  202.0782 12.3 306
  203.0857 10.3 256
  204.0909 3.1 77
  205.0642 4.2 104
  205.1 5.2 129
  206.0729 2.5 62
  206.111 0.9 22
  207.0796 9.7 241
  207.116 1.3 32
  208.0873 4.6 114
  209.0829 0.7 17
  209.0949 3.5 87
  210.1047 0.9 22
  211.0733 0.4 9
  211.1124 0.9 22
  215.0839 11.1 276
  216.0903 4.6 114
  217.0997 2.7 67
  218.0706 3.1 77
  218.1082 0.9 22
  219.0797 6.2 154
  219.1095 0.9 22
  220.086 1.8 44
  220.1308 0.7 17
  221.0962 7 174
  222.101 3.9 97
  223.1109 1.8 44
  224.0721 0.6 14
  226.0777 2.3 57
  227.0841 2.4 59
  228.0924 4.7 117
  229.0995 5.8 144
  230.1095 1.6 39
  231.0805 5.9 146
  231.1139 0.9 22
  231.1265 0.4 9
  232.0882 4.2 104
  232.1288 0.5 12
  233.0957 5.2 129
  234.0989 0.7 17
  234.1099 0.8 19
  235.1107 3 74
  237.0877 0.5 12
  239.0884 1.1 27
  241.09 0.4 9
  241.1056 0.5 12
  242.0668 0.8 19
  242.108 1.1 27
  243.0824 0.4 9
  243.1162 1.7 42
  244.0898 1.5 37
  245.098 3.9 97
  245.1323 0.7 17
  246.1023 2.4 59
  247.1101 3.3 82
  248.0769 0.7 17
  248.12 1.6 39
  249.1283 0.5 12
  252.0919 0.9 22
  253.1016 0.7 17
  255.0839 0.8 19
  256.0863 0.8 19
  257.0958 0.7 17
  258.1006 1.2 29
  259.1121 1.3 32
  261.1214 1.1 27
  263.1451 0.4 9
  269.103 0.4 9
  271.1109 0.7 17
  272.1101 0.8 19
//