MassBank Record: AU203204

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Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU203204
RECORD_TITLE: Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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$FOCUSED_ION: BASE_PEAK 404.2062 MS$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$SPLASH: splash10-007a-0980000000-dbf8d1d2e88142c2b353 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0853 C9H11+ 2 119.0855 -1.98 121.0643 C8H9O+ 2 121.0648 -4 123.0809 C8H11O+ 2 123.0804 3.82 125.0965 C8H13O+ 2 125.0961 2.9 128.0605 C10H8+ 1 128.0621 -12.45 129.0676 C10H9+ 1 129.0699 -17.99 131.0854 C10H11+ 2 131.0855 -0.71 133.0642 C9H9O+ 2 133.0648 -4.14 133.1008 C10H13+ 2 133.1012 -3.04 135.0796 C9H11O+ 2 135.0804 -6.14 141.0686 C11H9+ 2 141.0699 -9.4 143.0849 C11H11+ 2 143.0855 -4.08 145.0628 C10H9O+ 1 145.0648 -13.79 145.099 C11H13+ 1 145.1012 -14.89 147.0791 C10H11O+ 2 147.0804 -8.93 148.0833 C5H12N2O3+ 1 148.0842 -6.13 149.0957 C10H13O+ 2 149.0961 -2.68 153.0902 C9H13O2+ 2 153.091 -5.32 157.1005 C12H13+ 2 157.1012 -4.16 158.0697 C11H10O+ 1 158.0726 -18.23 159.0793 C11H11O+ 2 159.0804 -7.17 161.0945 C11H13O+ 2 161.0961 -10.12 163.072 C2H12FN2O5+ 2 163.0725 -2.62 167.104 C10H15O2+ 1 167.1067 -15.64 169.0631 C12H9O+ 2 169.0648 -9.92 171.0791 C12H11O+ 2 171.0804 -7.61 172.0822 C4H14NO6+ 3 172.0816 3.62 173.0953 C12H13O+ 2 173.0961 -4.52 174.0997 C7H14N2O3+ 2 174.0999 -1.22 183.1148 C14H15+ 2 183.1168 -11.22 185.0942 C13H13O+ 2 185.0961 -10.06 186.0972 C5H16NO6+ 2 186.0972 0.03 187.0749 C12H11O2+ 2 187.0754 -2.59 187.1094 C13H15O+ 2 187.1117 -12.27 193.0992 C15H13+ 2 193.1012 -10 196.0871 C14H12O+ 2 196.0883 -6.03 197.0946 C14H13O+ 2 197.0961 -7.44 198.0998 C9H14N2O3+ 3 198.0999 -0.5 199.1094 C14H15O+ 2 199.1117 -11.8 201.1267 C14H17O+ 2 201.1274 -3.55 204.0937 C16H12+ 2 204.0934 1.83 205.1001 C16H13+ 2 205.1012 -5.34 208.0873 C15H12O+ 2 208.0883 -4.73 209.0954 C15H13O+ 2 209.0961 -3.55 209.1316 C16H17+ 2 209.1325 -4.09 210.104 C15H14O+ 2 210.1039 0.6 211.1104 C15H15O+ 2 211.1117 -6.53 212.1169 C15H16O+ 2 212.1196 -12.53 213.1253 C15H17O+ 2 213.1274 -9.77 215.1059 C14H15O2+ 2 215.1067 -3.57 220.1197 C12H16N2O2+ 3 220.1206 -4.11 221.0949 C16H13O+ 2 221.0961 -5.38 222.1018 C16H14O+ 2 222.1039 -9.45 223.1087 C16H15O+ 2 223.1117 -13.83 224.1161 C16H16O+ 1 224.1196 -15.49 225.1275 C16H17O+ 2 225.1274 0.45 226.1288 C8H20NO6+ 3 226.1285 1.19 227.1412 C16H19O+ 2 227.143 -8.13 235.1103 C17H15O+ 2 235.1117 -6.31 236.114 C9H18NO6+ 3 236.1129 4.73 237.1258 C17H17O+ 2 237.1274 -6.79 238.1294 C9H20NO6+ 3 238.1285 3.86 239.1031 C16H15O2+ 2 239.1067 -14.74 239.1429 C17H19O+ 2 239.143 -0.5 240.1438 C9H22NO6+ 4 240.1442 -1.54 248.118 C18H16O+ 2 248.1196 -6.28 249.1257 C18H17O+ 2 249.1274 -6.65 250.1313 C18H18O+ 1 250.1352 -15.78 251.1428 C18H19O+ 2 251.143 -0.79 252.1474 C18H20O+ 2 252.1509 -13.87 253.1642 C11H25O6+ 2 253.1646 -1.63 255.1352 C17H19O2+ 2 255.138 -10.61 261.1269 C19H17O+ 2 261.1274 -2.06 262.1347 C19H18O+ 2 262.1352 -1.93 263.1413 C19H19O+ 2 263.143 -6.77 264.1472 C19H20O+ 2 264.1509 -13.83 265.1568 C19H21O+ 2 265.1587 -7.27 275.1417 C20H19O+ 2 275.143 -4.78 276.1524 C17H21FO2+ 3 276.152 1.37 277.1587 C20H21O+ 2 277.1587 0.18 278.166 C20H22O+ 2 278.1665 -1.76 279.1716 C20H23O+ 2 279.1743 -9.72 280.1803 C20H24O+ 2 280.1822 -6.69 286.1347 C21H18O+ 2 286.1352 -1.9 291.1747 C21H23O+ 3 291.1743 1.17 292.1797 C21H24O+ 2 292.1822 -8.42 301.1607 C19H22FO2+ 3 301.1598 3.01 319.1702 C19H24FO3+ 2 319.1704 -0.73 PK$NUM_PEAK: 88 PK$PEAK: m/z int. rel.int. 119.0853 704 130 121.0643 1412 262 123.0809 452 83 125.0965 340 63 128.0605 324 60 129.0676 344 63 131.0854 708 131 133.0642 512 95 133.1008 744 138 135.0796 1476 274 141.0686 376 69 143.0849 680 126 145.0628 688 127 145.099 380 70 147.0791 5380 999 148.0833 584 108 149.0957 828 153 153.0902 532 98 157.1005 344 63 158.0697 416 77 159.0793 1952 362 161.0945 1088 202 163.072 344 63 167.104 624 115 169.0631 428 79 171.0791 2756 511 172.0822 592 109 173.0953 2048 380 174.0997 368 68 183.1148 324 60 185.0942 1672 310 186.0972 360 66 187.0749 1056 196 187.1094 476 88 193.0992 680 126 196.0871 436 80 197.0946 964 179 198.0998 576 106 199.1094 428 79 201.1267 356 66 204.0937 300 55 205.1001 300 55 208.0873 300 55 209.0954 912 169 209.1316 380 70 210.104 448 83 211.1104 1632 303 212.1169 636 118 213.1253 1220 226 215.1059 464 86 220.1197 312 57 221.0949 668 124 222.1018 1080 200 223.1087 936 173 224.1161 592 109 225.1275 916 170 226.1288 332 61 227.1412 1004 186 235.1103 1132 210 236.114 492 91 237.1258 2476 459 238.1294 464 86 239.1031 304 56 239.1429 952 176 240.1438 300 55 248.118 500 92 249.1257 1020 189 250.1313 492 91 251.1428 376 69 252.1474 368 68 253.1642 556 103 255.1352 316 58 261.1269 508 94 262.1347 912 169 263.1413 1176 218 264.1472 552 102 265.1568 660 122 275.1417 596 110 276.1524 768 142 277.1587 1016 188 278.166 936 173 279.1716 1524 282 280.1803 308 57 286.1347 452 83 291.1747 1428 265 292.1797 508 94 301.1607 660 122 319.1702 724 134 //