ACCESSION: MSBNK-Athens_Univ-AU107802
RECORD_TITLE: Dexamethasone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1078
CH$NAME: Dexamethasone
CH$NAME: (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H29FO5
CH$EXACT_MASS: 392.1999022
CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
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$LINK: CHEBI
41879
CH$LINK: KEGG
D00292
CH$LINK: PUBCHEM
CID:5743
CH$LINK: INCHIKEY
UREBDLICKHMUKA-CXSFZGCWSA-N
CH$LINK: CHEMSPIDER
5541
CH$LINK: COMPTOX
DTXSID3020384
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.3 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 150.1114
MS$FOCUSED_ION: PRECURSOR_M/Z 393.2072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0002-0913000000-3c8e5afb526637f1e822
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
147.08 C10H11O+ 2 147.0804 -3.08
149.022 C8H5O3+ 2 149.0233 -8.75
150.0251 C3H6N2O5+ 3 150.0271 -13.47
167.035 C5H8FO5+ 2 167.035 -0.44
237.127 C17H17O+ 2 237.1274 -1.81
319.1688 C22H23O2+ 2 319.1693 -1.55
338.1817 C22H26O3+ 2 338.1876 -17.68
355.191 C19H28FO5+ 2 355.1915 -1.48
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
147.08 476 234
149.022 2024 999
150.0251 360 177
167.035 580 286
237.127 528 260
319.1688 396 195
338.1817 348 171
355.191 696 343
//
