MassBank Record: AU203201

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Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU203201
RECORD_TITLE: Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.03
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 2032

CH$NAME: Betamethasone 21-Acetate CH$NAME: [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C24H31FO6 CH$EXACT_MASS: 434.2104669 CH$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)COC(C)=O CH$IUPAC: InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1 CH$LINK: CAS 987-24-6 CH$LINK: CHEBI 31275 CH$LINK: KEGG D01402 CH$LINK: PUBCHEM CID:443967 CH$LINK: INCHIKEY AKUJBENLRBOFTD-QZIXMDIESA-N CH$LINK: CHEMSPIDER 392014 CH$LINK: COMPTOX DTXSID8022668
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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 9.1 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 435.2177 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$SPLASH: splash10-014r-0007900000-5debbd8850c3a06e5d4d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 279.1727 C20H23O+ 2 279.1743 -5.91 291.1733 C21H23O+ 2 291.1743 -3.7 309.1851 C21H25O2+ 2 309.1849 0.75 319.1719 C19H24FO3+ 2 319.1704 4.8 327.1952 C21H27O3+ 2 327.1955 -0.7 337.1777 C22H25O3+ 2 337.1798 -6.17 355.192 C19H28FO5+ 2 355.1915 1.38 379.1918 C21H28FO5+ 2 379.1915 0.72 397.2008 C24H29O5+ 2 397.201 -0.35 398.2019 C23[13]CH29O5+ 1 398.2043 -6.03 415.2105 C24H31O6+ 1 415.2115 -2.35 416.2151 C23[13]CH31O6+ 1 416.2154 -0.66 417.212 C24H30FO5+ 1 417.2072 11.56 435.2163 C24H32FO6+ 1 435.2177 -3.39 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 279.1727 504 123 291.1733 376 92 309.1851 976 239 319.1719 728 178 327.1952 412 101 337.1777 996 244 355.192 932 229 379.1918 316 77 397.2008 2380 585 398.2019 600 147 415.2105 4064 999 416.2151 1584 389 417.212 308 75 435.2163 3044 748 //