MassBank Record: AU203209

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Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU203209
RECORD_TITLE: Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 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: 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 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.515 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01 formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 134.0718 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: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-00p4-0692000000-cfa58477521f183c1b85 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0858 C9H11+ 2 119.0855 2.62 121.0652 C8H9O+ 2 121.0648 3.58 121.1013 C9H13+ 2 121.1012 0.89 123.0815 C5H12FO2+ 2 123.0816 -0.69 125.0605 C4H10FO3+ 2 125.0608 -3.15 125.098 C5H14FO2+ 2 125.0972 5.85 128.0622 C10H8+ 2 128.0621 0.87 129.07 C10H9+ 2 129.0699 0.59 131.0852 C10H11+ 2 131.0855 -2.26 132.0597 C6H9FO2+ 3 132.0581 11.82 133.0651 C9H9O+ 2 133.0648 2.41 133.0846 C6H13O3+ 2 133.0859 -9.7 133.1014 C10H13+ 2 133.1012 1.73 135.0807 C9H11O+ 2 135.0804 1.66 135.1187 C7H16FO+ 2 135.118 5.36 136.0839 C8[13]CH11O+ 1 136.0843 -3.18 137.0615 C5H10FO3+ 2 137.0608 4.59 137.0964 C9H13O+ 2 137.0961 2.01 139.0757 C8H11O2+ 2 139.0754 2.47 141.0717 C8H10FO+ 2 141.071 4.92 143.0861 C11H11+ 2 143.0855 3.91 144.0576 C7H9FO2+ 2 144.0581 -3.52 145.0656 C7H10FO2+ 2 145.0659 -2.01 145.1015 C11H13+ 2 145.1012 2.44 147.0805 C10H11O+ 2 147.0804 0.52 148.0835 C9[13]CH11O+ 1 148.0843 -5.69 149.0964 C10H13O+ 2 149.0961 2.38 151.0762 C6H12FO3+ 2 151.0765 -2.23 151.1118 C10H15O+ 2 151.1117 0.18 153.0912 C9H13O2+ 2 153.091 1.24 154.0957 C9H14O2+ 1 154.0988 -20.17 154.1222 C3H19FO5+ 2 154.1211 6.8 155.0711 C5H12FO4+ 2 155.0714 -2.16 155.0869 C9H12FO+ 2 155.0867 1.53 157.0633 C11H9O+ 2 157.0648 -9.32 157.1018 C9H14FO+ 2 157.1023 -3.35 158.0733 C8H11FO2+ 2 158.0738 -3.11 159.0808 C11H11O+ 2 159.0804 2.36 160.0842 C10[13]CH11O+ 1 160.0843 -0.91 161.0593 C10H9O2+ 2 161.0597 -2.37 161.0964 C11H13O+ 2 161.0961 2.13 162.0987 C10[13]CH13O+ 1 162.1 -7.8 163.0748 C10H11O2+ 2 163.0754 -3.57 163.1112 C11H15O+ 2 163.1117 -3.51 165.0911 C10H13O2+ 2 165.091 0.69 167.1066 C10H15O2+ 2 167.1067 -0.52 169.0639 C12H9O+ 2 169.0648 -4.99 169.0867 C6H14FO4+ 2 169.0871 -2.32 169.1013 C13H13+ 2 169.1012 0.46 171.0809 C12H11O+ 2 171.0804 2.54 171.1165 C13H15+ 2 171.1168 -1.81 172.0843 C11[13]CH11O+ 1 172.0843 -0.53 173.0964 C12H13O+ 2 173.0961 2.02 174.0995 C11[13]CH13O+ 1 174.1 -2.6 175.0758 C11H11O2+ 2 175.0754 2.51 175.1114 C12H15O+ 2 175.1117 -1.84 177.0913 C11H13O2+ 2 177.091 1.45 179.0877 C11H12FO+ 3 179.0867 5.6 179.1057 C11H15O2+ 2 179.1067 -5.15 181.1019 C11H14FO+ 2 181.1023 -2.34 183.0805 C13H11O+ 2 183.0804 0.46 185.0963 C13H13O+ 2 185.0961 0.95 186.0996 C12[13]CH13O+ 1 186.1 -2.38 187.0755 C12H11O2+ 2 187.0754 0.59 187.1122 C13H15O+ 2 187.1117 2.64 188.0805 C12H12O2+ 2 188.0832 -14.09 189.0922 C9H14FO3+ 2 189.0921 0.15 191.1077 C9H16FO3+ 2 191.1078 -0.71 193.086 C11H13O3+ 2 193.0859 0.6 193.1017 C15H13+ 2 193.1012 2.86 195.0812 C11H12FO2+ 2 195.0816 -2.09 195.1004 C11H15O3+ 2 195.1016 -5.84 196.0874 C14H12O+ 2 196.0883 -4.18 196.1093 C11H16O3+ 2 196.1094 -0.37 197.0965 C14H13O+ 2 197.0961 1.84 198.102 C13[13]CH13O+ 1 198.1 10.37 199.0745 C13H11O2+ 2 199.0754 -4.53 199.1121 C14H15O+ 2 199.1117 1.78 201.0919 C10H14FO3+ 2 201.0921 -1.22 201.1263 C14H17O+ 2 201.1274 -5.34 203.1066 C13H15O2+ 2 203.1067 -0.49 207.1173 C16H15+ 2 207.1168 2.06 209.0963 C15H13O+ 2 209.0961 1.12 209.1184 C9H18FO4+ 2 209.1184 0.05 209.1326 C16H17+ 2 209.1325 0.52 210.1018 C15H14O+ 2 210.1039 -9.96 211.1128 C12H16FO2+ 3 211.1129 -0.57 212.1179 C15H16O+ 2 212.1196 -7.8 213.0907 C14H13O2+ 2 213.091 -1.4 213.1274 C15H17O+ 2 213.1274 -0.05 214.1319 C14[13]CH17O+ 1 214.1313 2.86 215.1076 C11H16FO3+ 2 215.1078 -0.97 215.1414 C15H19O+ 2 215.143 -7.51 217.1005 C17H13+ 2 217.1012 -3 219.1173 C17H15+ 3 219.1168 2.14 221.0959 C16H13O+ 2 221.0961 -0.64 221.1311 C17H17+ 2 221.1325 -6.36 222.1046 C13H15FO2+ 3 222.1051 -2.25 222.1484 C7H23FO6+ 2 222.1473 4.8 223.1123 C13H16FO2+ 3 223.1129 -2.45 224.1156 C12[13]CH16FO2+ 1 224.1168 -5.12 225.0919 C12H14FO3+ 2 225.0921 -1.09 225.1281 C13H18FO2+ 3 225.1285 -2.03 226.1321 C12[13]CH18FO2+ 1 226.1324 -1.4 227.1077 C12H16FO3+ 2 227.1078 -0.32 227.1439 C13H20FO2+ 3 227.1442 -1.2 228.1473 C12[13]CH20FO2+ 1 228.1481 -3.31 229.1226 C15H17O2+ 2 229.1223 1.19 231.1193 C15H16FO+ 4 231.118 5.67 234.1037 C17H14O+ 2 234.1039 -0.83 235.1133 C14H16FO2+ 3 235.1129 1.91 235.1495 C15H20FO+ 4 235.1493 0.97 236.1179 C13[13]CH16FO2+ 1 236.1168 4.7 236.1597 C11H24O5+ 4 236.1618 -9.01 237.1285 C14H18FO2+ 3 237.1285 -0.3 238.1317 C13[13]CH18FO2+ 1 238.1324 -2.9 239.1081 C13H16FO3+ 2 239.1078 1.24 239.1438 C14H20FO2+ 3 239.1442 -1.45 240.1105 C16H16O2+ 2 240.1145 -16.71 240.1474 C13[13]CH20FO2+ 1 240.1481 -3 241.1233 C13H18FO3+ 2 241.1234 -0.52 242.1294 C16H18O2+ 2 242.1301 -3.09 244.1297 C12H20O5+ 4 244.1305 -3.39 245.0966 C18H13O+ 3 245.0961 1.97 245.134 C16H18FO+ 4 245.1336 1.55 247.1121 C18H15O+ 3 247.1117 1.5 247.1495 C16H20FO+ 4 247.1493 0.88 248.121 C15H17FO2+ 3 248.1207 1.12 249.1284 C15H18FO2+ 3 249.1285 -0.63 249.165 C16H22FO+ 4 249.1649 0.44 250.1345 C18H18O+ 2 250.1352 -3.04 250.1745 C16H23FO+ 4 250.1727 7 251.1087 C14H16FO3+ 2 251.1078 3.76 251.144 C15H20FO2+ 3 251.1442 -0.84 252.1508 C18H20O+ 3 252.1509 -0.08 253.1217 C17H17O2+ 2 253.1223 -2.48 253.1595 C15H22FO2+ 3 253.1598 -1.27 254.1255 C17H18O2+ 2 254.1301 -18.23 254.1632 C14[13]CH22FO2+ 1 254.1637 -1.93 255.1388 C14H20FO3+ 2 255.1391 -1 256.1429 C17H20O2+ 2 256.1458 -11.38 257.1377 C13H21O5+ 4 257.1384 -2.44 258.1455 C13H22O5+ 4 258.1462 -2.5 259.1133 C16H16FO2+ 3 259.1129 1.7 259.151 C17H20FO+ 4 259.1493 6.75 260.1218 C16H17FO2+ 3 260.1207 4.09 261.1285 C16H18FO2+ 3 261.1285 0.03 261.1661 C17H22FO+ 4 261.1649 4.51 262.135 C19H18O+ 3 262.1352 -0.68 263.1057 C18H15O2+ 2 263.1067 -3.81 263.1435 C19H19O+ 3 263.143 1.64 263.1807 C17H24FO+ 4 263.1806 0.52 264.1479 C18[13]CH19O+ 1 264.1469 3.46 265.1223 C18H17O2+ 2 265.1223 0.08 265.159 C19H21O+ 3 265.1587 1.15 266.1299 C18H18O2+ 2 266.1301 -1.06 266.1651 C19H22O+ 2 266.1665 -5.25 267.1381 C18H19O2+ 2 267.138 0.39 267.1759 C16H24FO2+ 3 267.1755 1.59 268.142 C18H20O2+ 2 268.1458 -14.15 268.1767 C19H24O+ 2 268.1822 -20.39 272.123 C17H17FO2+ 3 272.1207 8.46 273.1252 C20H17O+ 2 273.1274 -8.09 273.1674 C14H25O5+ 4 273.1697 -8.35 274.1329 C20H18O+ 2 274.1352 -8.33 274.1669 C21H22+ 2 274.1716 -17.22 275.1444 C17H20FO2+ 3 275.1442 0.72 276.1512 C20H20O+ 3 276.1509 1.19 277.1248 C16H18FO3+ 2 277.1234 4.95 277.16 C17H22FO2+ 3 277.1598 0.49 278.1275 C19H18O2+ 2 278.1301 -9.55 278.1662 C20H22O+ 3 278.1665 -1.23 279.1383 C19H19O2+ 2 279.138 1.08 279.1754 C17H24FO2+ 3 279.1755 -0.17 280.1785 C20H24O+ 2 280.1822 -12.95 281.1563 C16H22FO3+ 2 281.1547 5.35 281.1888 C19[13]CH24O+ 1 281.1861 9.84 286.1359 C18H19FO2+ 3 286.1364 -1.77 287.1427 C21H19O+ 3 287.143 -1.27 289.1591 C21H21O+ 3 289.1587 1.46 290.1296 C20H18O2+ 2 290.1301 -1.97 290.1652 C21H22O+ 3 290.1665 -4.56 291.1757 C18H24FO2+ 3 291.1755 0.67 292.1801 C21H24O+ 2 292.1822 -7.09 293.1542 C20H21O2+ 2 293.1536 1.91 293.1861 C20[13]CH24O+ 1 293.1861 0.12 294.1612 C20H22O2+ 2 294.1614 -0.66 295.1352 C16H20FO4+ 2 295.134 4.11 295.1702 C17H24FO3+ 2 295.1704 -0.67 296.1777 C17H25FO3+ 2 296.1782 -1.89 297.188 C17H26FO3+ 2 297.186 6.45 301.16 C19H22FO2+ 3 301.1598 0.71 302.162 C18[13]CH22FO2+ 1 302.1637 -5.77 304.1468 C18H21FO3+ 2 304.1469 -0.31 305.1522 C21H21O2+ 2 305.1536 -4.69 306.1606 C21H22O2+ 2 306.1614 -2.8 307.1692 C21H23O2+ 2 307.1693 -0.11 308.1759 C21H24O2+ 2 308.1771 -3.71 309.1858 C18H26FO3+ 2 309.186 -0.9 310.1903 C17[13]CH26FO3+ 1 310.19 0.99 311.1659 C17H24FO4+ 2 311.1653 1.98 313.1789 C20H25O3+ 2 313.1798 -2.98 319.1704 C19H24FO3+ 2 319.1704 0.06 320.1745 C18[13]CH24FO3+ 1 320.1743 0.57 321.1726 C15H26FO6+ 3 321.1708 5.73 325.1796 C21H25O3+ 2 325.1798 -0.61 327.1971 C18H28FO4+ 2 327.1966 1.5 337.1811 C19H26FO4+ 2 337.181 0.36 338.1844 C18[13]CH26FO4+ 1 338.1849 -1.32 339.1834 C18H27O6+ 2 339.1802 9.26 351.1985 C20H28FO4+ 2 351.1966 5.35 353.1784 C19H26FO5+ 2 353.1759 7.02 354.1779 C22H26O4+ 2 354.1826 -13.09 355.1929 C19H28FO5+ 2 355.1915 3.77 357.1918 C22H26FO3+ 1 357.186 16 379.1914 C21H28FO5+ 2 379.1915 -0.24 380.1969 C24H28O4+ 2 380.1982 -3.39 397.2048 C21H30FO6+ 2 397.2021 6.87 398.2095 C21H31FO6+ 2 398.2099 -1.17 433.2065 C24H30FO6+ 1 433.2021 10.22 435.2216 C24H32FO6+ 1 435.2177 8.87 436.2225 C23[13]CH32FO6+ 1 436.2216 2.02 PK$NUM_PEAK: 222 PK$PEAK: m/z int. rel.int. 119.0858 1844 91 121.0652 2612 129 121.1013 1068 52 123.0815 1592 78 125.0605 512 25 125.098 344 17 128.0622 424 20 129.07 424 20 131.0852 1288 63 132.0597 404 19 133.0651 1056 52 133.0846 660 32 133.1014 1596 78 135.0807 6548 323 135.1187 344 17 136.0839 984 48 137.0615 400 19 137.0964 1384 68 139.0757 344 17 141.0717 348 17 143.0861 936 46 144.0576 408 20 145.0656 1616 79 145.1015 1124 55 147.0805 20204 999 148.0835 2204 108 149.0964 3956 195 151.0762 1976 97 151.1118 992 49 153.0912 3900 192 154.0957 420 20 154.1222 600 29 155.0711 584 28 155.0869 328 16 157.0633 336 16 157.1018 816 40 158.0733 372 18 159.0808 7128 352 160.0842 576 28 161.0593 364 17 161.0964 4720 233 162.0987 656 32 163.0748 836 41 163.1112 528 26 165.0911 856 42 167.1066 3364 166 169.0639 684 33 169.0867 436 21 169.1013 340 16 171.0809 10848 536 171.1165 584 28 172.0843 1352 66 173.0964 7040 348 174.0995 1164 57 175.0758 408 20 175.1114 948 46 177.0913 2668 131 179.0877 480 23 179.1057 448 22 181.1019 348 17 183.0805 920 45 185.0963 7064 349 186.0996 1100 54 187.0755 3812 188 187.1122 3008 148 188.0805 764 37 189.0922 1064 52 191.1077 372 18 193.086 544 26 193.1017 588 29 195.0812 560 27 195.1004 1232 60 196.0874 400 19 196.1093 336 16 197.0965 3928 194 198.102 880 43 199.0745 628 31 199.1121 2212 109 201.0919 504 24 201.1263 940 46 203.1066 644 31 207.1173 516 25 209.0963 1676 82 209.1184 316 15 209.1326 676 33 210.1018 804 39 211.1128 6288 310 212.1179 2160 106 213.0907 592 29 213.1274 4160 205 214.1319 908 44 215.1076 3036 150 215.1414 468 23 217.1005 456 22 219.1173 572 28 221.0959 2356 116 221.1311 560 27 222.1046 1536 75 222.1484 408 20 223.1123 4516 223 224.1156 996 49 225.0919 436 21 225.1281 4076 201 226.1321 792 39 227.1077 784 38 227.1439 5452 269 228.1473 820 40 229.1226 604 29 231.1193 328 16 234.1037 360 17 235.1133 4692 231 235.1495 356 17 236.1179 1096 54 236.1597 832 41 237.1285 13460 665 238.1317 2852 141 239.1081 1584 78 239.1438 6140 303 240.1105 300 14 240.1474 1252 61 241.1233 1140 56 242.1294 368 18 244.1297 352 17 245.0966 316 15 245.134 520 25 247.1121 684 33 247.1495 304 15 248.121 876 43 249.1284 3664 181 249.165 712 35 250.1345 1228 60 250.1745 412 20 251.1087 600 29 251.144 2336 115 252.1508 1004 49 253.1217 2028 100 253.1595 3732 184 254.1255 432 21 254.1632 744 36 255.1388 2468 122 256.1429 304 15 257.1377 736 36 258.1455 356 17 259.1133 484 23 259.151 724 35 260.1218 568 28 261.1285 2640 130 261.1661 436 21 262.135 1772 87 263.1057 552 27 263.1435 5736 283 263.1807 480 23 264.1479 1800 89 265.1223 456 22 265.159 1860 91 266.1299 316 15 266.1651 836 41 267.1381 2244 110 267.1759 1504 74 268.142 496 24 268.1767 316 15 272.123 664 32 273.1252 568 28 273.1674 1420 70 274.1329 416 20 274.1669 308 15 275.1444 3244 160 276.1512 2580 127 277.1248 1272 62 277.16 8144 402 278.1275 476 23 278.1662 4708 232 279.1383 1196 59 279.1754 14508 717 280.1785 3396 167 281.1563 968 47 281.1888 852 42 286.1359 1484 73 287.1427 300 14 289.1591 1460 72 290.1296 664 32 290.1652 400 19 291.1757 14696 726 292.1801 3820 188 293.1542 1776 87 293.1861 388 19 294.1612 628 31 295.1352 512 25 295.1702 3156 156 296.1777 1508 74 297.188 1188 58 301.16 7248 358 302.162 1836 90 304.1468 912 45 305.1522 344 17 306.1606 828 40 307.1692 2316 114 308.1759 384 18 309.1858 5604 277 310.1903 1664 82 311.1659 1588 78 313.1789 364 17 319.1704 11592 573 320.1745 2264 111 321.1726 464 22 325.1796 1272 62 327.1971 632 31 337.1811 7492 370 338.1844 1792 88 339.1834 388 19 351.1985 324 16 353.1784 1052 52 354.1779 308 15 355.1929 2548 125 357.1918 620 30 379.1914 1640 81 380.1969 564 27 397.2048 1996 98 398.2095 716 35 433.2065 364 17 435.2216 3112 153 436.2225 708 35 //