MassBank Record: AU203202

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Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU203202
RECORD_TITLE: Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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 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$FOCUSED_ION: BASE_PEAK 404.2064 MS$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$SPLASH: splash10-05pa-0379000000-93622fe0fc7d428cb00f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 133.0999 C10H13+ 2 133.1012 -9.49 135.0795 C9H11O+ 2 135.0804 -6.97 147.0803 C10H11O+ 2 147.0804 -0.96 153.0896 C9H13O2+ 2 153.091 -9.42 159.0802 C11H11O+ 2 159.0804 -1.5 161.0939 C11H13O+ 1 161.0961 -13.78 167.1057 C10H15O2+ 2 167.1067 -5.45 171.0787 C12H11O+ 2 171.0804 -10.14 173.0951 C12H13O+ 2 173.0961 -5.62 177.0907 C11H13O2+ 2 177.091 -1.66 185.0965 C13H13O+ 2 185.0961 2.13 187.0735 C12H11O2+ 2 187.0754 -10.15 187.112 C13H15O+ 2 187.1117 1.13 211.1095 C15H15O+ 2 211.1117 -10.51 215.1056 C14H15O2+ 2 215.1067 -4.87 225.1263 C16H17O+ 2 225.1274 -4.64 227.142 C16H19O+ 2 227.143 -4.4 228.1456 C11H20N2O3+ 3 228.1468 -5.28 235.1067 C12H15N2O3+ 3 235.1077 -4.47 237.1254 C17H17O+ 2 237.1274 -8.23 239.1454 C14H20FO2+ 3 239.1442 4.97 253.1626 C11H25O6+ 3 253.1646 -7.68 263.1425 C19H19O+ 2 263.143 -2.13 275.1413 C20H19O+ 2 275.143 -6.25 276.1484 C20H20O+ 2 276.1509 -8.99 277.1608 C17H22FO2+ 3 277.1598 3.31 278.1657 C20H22O+ 2 278.1665 -3.03 279.1732 C20H23O+ 2 279.1743 -3.94 280.1752 C12H26NO6+ 4 280.1755 -0.94 281.1919 C17H26FO2+ 3 281.1911 2.67 291.1745 C21H23O+ 3 291.1743 0.69 292.1748 C13H26NO6+ 5 292.1755 -2.32 295.1676 C20H23O2+ 2 295.1693 -5.68 301.1584 C22H21O+ 2 301.1587 -0.95 307.164 C21H23O2+ 1 307.1693 -16.97 309.1842 C21H25O2+ 2 309.1849 -2.18 310.1913 C21H26O2+ 2 310.1927 -4.51 319.169 C22H23O2+ 2 319.1693 -0.77 320.1742 C22H24O2+ 2 320.1771 -8.98 327.1946 C21H27O3+ 2 327.1955 -2.72 337.179 C22H25O3+ 2 337.1798 -2.47 338.1831 C22H26O3+ 2 338.1876 -13.49 353.178 C19H26FO5+ 2 353.1759 5.97 355.1903 C22H27O4+ 2 355.1904 -0.34 356.1906 C21H25FN2O2+ 6 356.1895 3.18 379.1917 C21H28FO5+ 2 379.1915 0.36 397.2007 C24H29O5+ 2 397.201 -0.65 398.2049 C24H30O5+ 2 398.2088 -9.61 415.2116 C24H31O6+ 1 415.2115 0.3 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 133.0999 348 116 135.0795 440 147 147.0803 1292 434 153.0896 416 139 159.0802 440 147 161.0939 364 122 167.1057 304 102 171.0787 408 137 173.0951 476 160 177.0907 588 197 185.0965 556 186 187.0735 452 151 187.112 360 121 211.1095 528 177 215.1056 448 150 225.1263 344 115 227.142 620 208 228.1456 312 104 235.1067 332 111 237.1254 1420 477 239.1454 472 158 253.1626 392 131 263.1425 336 112 275.1413 384 129 276.1484 436 146 277.1608 1052 353 278.1657 348 116 279.1732 2456 825 280.1752 660 221 281.1919 456 153 291.1745 1772 595 292.1748 424 142 295.1676 456 153 301.1584 1048 352 307.164 376 126 309.1842 1792 602 310.1913 360 121 319.169 2972 999 320.1742 652 219 327.1946 616 207 337.179 2232 750 338.1831 556 186 353.178 456 153 355.1903 1480 497 356.1906 424 142 379.1917 928 311 397.2007 2284 767 398.2049 760 255 415.2116 608 204 //