ACCESSION: MSBNK-BAFG-CSL2311109914
RECORD_TITLE: Dexamethasone; LC-ESI-QTOF; MS2; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-0a4r-0269000000-25cb240d2bfcfd8aa679
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  107.0887 5 19
  115.0783 4.1 16
  119.0869 2.9 11
  121.0675 3 11
  123.0826 2.9 11
  125.0615 3.9 15
  133.1033 2.7 10
  135.0823 6.7 26
  137.0973 3.4 13
  147.0821 29.5 116
  149.0964 11.7 46
  153.0922 7.8 30
  159.0815 7.9 31
  161.0971 10.9 42
  165.0896 2.6 10
  167.1055 5.2 20
  171.0815 18 70
  173.0968 11.8 46
  177.0913 14.1 55
  183.0818 3.2 12
  185.0967 15.9 62
  187.0752 7.3 28
  187.1126 5 19
  189.0942 2.7 10
  195.1018 9.3 36
  197.0952 5.7 22
  199.1127 3.6 14
  209.0946 4.2 16
  211.1106 12.2 48
  213.093 3 11
  213.1262 8.4 33
  215.1071 4.8 18
  221.0961 5.2 20
  223.1126 14.5 57
  225.1269 12.9 50
  227.1429 5.7 22
  235.1105 14.9 58
  237.1272 75.4 297
  239.1132 3.6 14
  239.1425 20.6 81
  241.1231 13 51
  249.1279 7.2 28
  251.1091 3.4 13
  251.1406 6.5 25
  253.1215 20.7 81
  253.1611 3.7 14
  255.1365 13.5 53
  261.1257 6.5 25
  263.144 14.9 58
  265.1575 6.9 27
  267.1397 17.5 68
  267.1727 10 39
  275.1432 18.6 73
  277.1585 39.1 154
  278.1657 5.5 21
  279.1735 61.5 242
  281.1596 4.2 16
  281.1878 7.4 29
  289.1592 16.7 65
  291.1743 62.6 246
  293.155 4.6 18
  295.1684 23.7 93
  297.1838 19.3 76
  301.1589 30.6 120
  307.1693 33.4 131
  309.184 60.1 236
  311.164 5.9 23
  319.1685 97.6 384
  325.1796 30.6 120
  327.1946 18.9 74
  337.1792 137.8 542
  355.1902 253.6 999
  373.2016 138.1 544
  393.2091 41.4 163
//