MassBank Record: AU203205

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Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU203205
RECORD_TITLE: Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$FOCUSED_ION: BASE_PEAK 404.206 MS$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$SPLASH: splash10-022a-0960000000-29e5951f14e415959581 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0845 C9H11+ 2 119.0855 -8.84 121.0651 C8H9O+ 2 121.0648 2.89 121.0998 C9H13+ 1 121.1012 -11.03 128.0612 C10H8+ 2 128.0621 -6.47 129.0664 C5H9N2O2+ 2 129.0659 4.04 131.0847 C10H11+ 2 131.0855 -6.62 132.0562 C9H8O+ 2 132.057 -5.71 133.0635 C9H9O+ 2 133.0648 -9.75 133.1 C10H13+ 2 133.1012 -8.81 135.0791 C9H11O+ 2 135.0804 -10.17 141.0708 C8H10FO+ 2 141.071 -1.72 143.0841 C11H11+ 2 143.0855 -10.26 144.056 C10H8O+ 2 144.057 -6.96 145.064 C10H9O+ 2 145.0648 -5.27 145.1016 C11H13+ 2 145.1012 2.99 147.0795 C10H11O+ 2 147.0804 -6.71 148.0828 C5H12N2O3+ 1 148.0842 -9.54 149.0963 C10H13O+ 2 149.0961 1.29 155.0846 C12H11+ 2 155.0855 -5.87 157.1022 C9H14FO+ 2 157.1023 -0.54 158.0718 C11H10O+ 2 158.0726 -5.12 159.0792 C11H11O+ 2 159.0804 -7.84 160.0834 C6H12N2O3+ 2 160.0842 -5.18 161.0951 C11H13O+ 2 161.0961 -6.22 165.0685 C13H9+ 2 165.0699 -8.51 167.084 C13H11+ 2 167.0855 -9.29 169.063 C12H9O+ 2 169.0648 -10.72 170.0711 C12H10O+ 2 170.0726 -8.89 171.0799 C12H11O+ 2 171.0804 -3.21 172.0844 C7H12N2O3+ 3 172.0842 0.78 173.0952 C12H13O+ 2 173.0961 -5.13 178.0742 C14H10+ 1 178.0777 -19.57 179.0839 C14H11+ 2 179.0855 -9.03 181.0995 C14H13+ 2 181.1012 -9.51 182.0723 C13H10O+ 2 182.0726 -1.94 183.0779 C13H11O+ 2 183.0804 -13.64 185.0948 C13H13O+ 2 185.0961 -7.06 187.0743 C12H11O2+ 2 187.0754 -5.44 187.1107 C13H15O+ 2 187.1117 -5.65 193.1008 C15H13+ 2 193.1012 -2.07 194.1061 C15H14+ 1 194.109 -14.76 195.0797 C14H11O+ 2 195.0804 -4.03 195.1147 C15H15+ 2 195.1168 -10.73 196.0861 C14H12O+ 2 196.0883 -10.87 197.0955 C14H13O+ 2 197.0961 -3.16 198.1024 C14H14O+ 2 198.1039 -7.87 204.096 C13H13FO+ 3 204.0945 7.29 205.1008 C16H13+ 2 205.1012 -1.81 208.0869 C15H12O+ 2 208.0883 -6.75 209.095 C15H13O+ 2 209.0961 -4.99 209.1316 C16H17+ 2 209.1325 -4.24 210.1 C15H14O+ 1 210.1039 -18.45 211.1106 C15H15O+ 2 211.1117 -5.37 212.1184 C15H16O+ 2 212.1196 -5.66 215.1043 C14H15O2+ 2 215.1067 -10.95 219.1134 C17H15+ 1 219.1168 -15.51 221.096 C16H13O+ 2 221.0961 -0.51 222.104 C16H14O+ 2 222.1039 0.52 223.1111 C16H15O+ 2 223.1117 -3.05 224.1181 C16H16O+ 2 224.1196 -6.72 225.1241 C16H17O+ 2 225.1274 -14.5 227.1431 C16H19O+ 2 227.143 0.19 233.0954 C17H13O+ 2 233.0961 -2.98 234.1043 C17H14O+ 2 234.1039 1.5 235.113 C14H16FO2+ 3 235.1129 0.49 236.1185 C17H16O+ 2 236.1196 -4.37 237.1248 C17H17O+ 2 237.1274 -10.74 238.1344 C17H18O+ 2 238.1352 -3.43 239.1426 C17H19O+ 2 239.143 -1.82 244.1278 C16H17FO+ 4 244.1258 8.09 245.0968 C15H14FO2+ 2 245.0972 -1.74 246.1008 C18H14O+ 2 246.1039 -12.75 247.1099 C18H15O+ 2 247.1117 -7.56 248.1196 C18H16O+ 2 248.1196 0.24 249.1258 C18H17O+ 2 249.1274 -6.3 250.1436 C11H22O6+ 1 250.1411 9.96 261.1283 C16H18FO2+ 3 261.1285 -0.75 262.134 C19H18O+ 2 262.1352 -4.82 263.142 C19H19O+ 2 263.143 -4 276.1518 C17H21FO2+ 3 276.152 -0.78 277.1591 C20H21O+ 3 277.1587 1.57 278.1644 C20H22O+ 2 278.1665 -7.47 279.1741 C20H23O+ 2 279.1743 -0.75 286.1334 C21H18O+ 2 286.1352 -6.19 291.1683 C13H25NO6+ 4 291.1676 2.14 PK$NUM_PEAK: 85 PK$PEAK: m/z int. rel.int. 119.0845 680 172 121.0651 1376 348 121.0998 336 85 128.0612 596 151 129.0664 516 130 131.0847 536 135 132.0562 380 96 133.0635 484 122 133.1 448 113 135.0791 808 204 141.0708 376 95 143.0841 744 188 144.056 316 80 145.064 960 243 145.1016 416 105 147.0795 3940 999 148.0828 472 119 149.0963 548 138 155.0846 508 128 157.1022 444 112 158.0718 440 111 159.0792 2332 591 160.0834 448 113 161.0951 652 165 165.0685 432 109 167.084 340 86 169.063 504 127 170.0711 304 77 171.0799 1932 489 172.0844 388 98 173.0952 1708 433 178.0742 340 86 179.0839 476 120 181.0995 428 108 182.0723 336 85 183.0779 304 77 185.0948 1068 270 187.0743 380 96 187.1107 308 78 193.1008 316 80 194.1061 320 81 195.0797 420 106 195.1147 408 103 196.0861 468 118 197.0955 880 223 198.1024 416 105 204.096 336 85 205.1008 392 99 208.0869 412 104 209.095 900 228 209.1316 396 100 210.1 640 162 211.1106 1212 307 212.1184 644 163 215.1043 308 78 219.1134 616 156 221.096 712 180 222.104 936 237 223.1111 892 226 224.1181 464 117 225.1241 464 117 227.1431 304 77 233.0954 512 129 234.1043 496 125 235.113 980 248 236.1185 440 111 237.1248 924 234 238.1344 320 81 239.1426 424 107 244.1278 336 85 245.0968 376 95 246.1008 348 88 247.1099 472 119 248.1196 720 182 249.1258 560 141 250.1436 340 86 261.1283 616 156 262.134 1068 270 263.142 1228 311 276.1518 540 136 277.1591 432 109 278.1644 456 115 279.1741 324 82 286.1334 468 118 291.1683 336 85 //