MassBank Record: AU203208

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Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU203208
RECORD_TITLE: Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; HILIC; CE: 20 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 20 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 435.221 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$SPLASH: splash10-05p5-0479000000-d907472e4f440dc515d1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0851 C9H11+ 2 119.0855 -3.38 121.0654 C5H10FO2+ 2 121.0659 -4.56 121.1011 C9H13+ 2 121.1012 -0.37 123.0809 C8H11O+ 2 123.0804 3.55 123.1181 C6H16FO+ 2 123.118 1.45 125.0596 C7H9O2+ 2 125.0597 -0.58 131.0844 C10H11+ 2 131.0855 -8.72 133.0646 C9H9O+ 2 133.0648 -1.38 133.0853 C6H13O3+ 2 133.0859 -4.47 133.1015 C10H13+ 2 133.1012 2.67 134.1059 C10H14+ 1 134.109 -22.99 135.0804 C9H11O+ 2 135.0804 -0.55 137.097 C6H14FO2+ 2 137.0972 -1.93 139.0752 C8H11O2+ 2 139.0754 -0.87 143.0863 C8H12FO+ 2 143.0867 -2.35 145.0661 C7H10FO2+ 2 145.0659 0.83 145.1012 C11H13+ 2 145.1012 -0.04 147.0807 C10H11O+ 2 147.0804 2.05 148.0845 C9[13]CH11O+ 1 148.0843 1.27 149.0965 C10H13O+ 2 149.0961 3.02 151.0757 C9H11O2+ 2 151.0754 2.27 151.112 C10H15O+ 2 151.1117 1.97 153.0908 C9H13O2+ 2 153.091 -1.3 155.071 C5H12FO4+ 2 155.0714 -2.83 157.1029 C9H14FO+ 2 157.1023 3.76 159.0813 C8H12FO2+ 2 159.0816 -2.08 159.1172 C12H15+ 2 159.1168 2.18 161.0605 C7H10FO3+ 2 161.0608 -2.4 161.0962 C11H13O+ 2 161.0961 0.89 162.0998 C10[13]CH13O+ 1 162.1 -1.44 163.0751 C10H11O2+ 2 163.0754 -1.44 163.1107 C11H15O+ 2 163.1117 -6.28 165.0918 C7H14FO3+ 2 165.0921 -2.34 167.1063 C10H15O2+ 2 167.1067 -1.98 169.0651 C12H9O+ 2 169.0648 1.91 169.086 C9H13O3+ 2 169.0859 0.54 171.0811 C9H12FO2+ 2 171.0816 -2.6 171.1506 C11H20F+ 1 171.1544 -21.98 172.0841 C8[13]CH12FO2+ 1 172.0855 -7.96 172.1354 C3H21FO6+ 1 172.1317 21.48 173.0961 C12H13O+ 2 173.0961 -0.22 174.0999 C11[13]CH13O+ 1 174.1 -0.52 175.0746 C11H11O2+ 2 175.0754 -4.17 175.1113 C12H15O+ 2 175.1117 -2.39 177.0916 C11H13O2+ 2 177.091 3.08 177.1145 C5H18FO5+ 2 177.1133 6.88 178.0945 C11H14O2+ 1 178.0988 -24.08 179.0866 C11H12FO+ 2 179.0867 -0.24 179.1053 C11H15O2+ 2 179.1067 -7.82 183.0807 C13H11O+ 2 183.0804 1.35 185.0609 C9H10FO3+ 2 185.0608 0.28 185.0966 C13H13O+ 2 185.0961 2.87 186.1014 C12[13]CH13O+ 1 186.1 7.8 187.0757 C12H11O2+ 2 187.0754 1.94 187.1117 C13H15O+ 2 187.1117 -0.47 188.0795 C12H12O2+ 1 188.0832 -19.82 189.0902 C12H13O2+ 2 189.091 -4.11 191.1069 C12H15O2+ 2 191.1067 1.27 193.084 C11H13O3+ 2 193.0859 -10.04 193.1228 C12H17O2+ 2 193.1223 2.8 195.1025 C8H16FO4+ 2 195.1027 -1.17 196.1049 C11H16O3+ 1 196.1094 -22.86 197.0974 C11H14FO2+ 3 197.0972 1.08 198.0999 C14H14O+ 1 198.1039 -20.38 199.0756 C13H11O2+ 2 199.0754 1.05 199.1114 C14H15O+ 2 199.1117 -1.64 201.0921 C10H14FO3+ 2 201.0921 -0.42 201.1273 C14H17O+ 2 201.1274 -0.41 203.1081 C10H16FO3+ 2 203.1078 1.72 207.1028 C9H16FO4+ 2 207.1027 0.32 209.0982 C12H14FO2+ 3 209.0972 4.4 209.1188 C9H18FO4+ 2 209.1184 2.13 211.1125 C12H16FO2+ 3 211.1129 -1.77 213.0909 C14H13O2+ 2 213.091 -0.71 213.1279 C15H17O+ 2 213.1274 2.37 214.1333 C15H18O+ 2 214.1352 -8.73 215.1064 C14H15O2+ 2 215.1067 -1.21 216.111 C14H16O2+ 2 216.1145 -15.98 217.1067 C10H17O5+ 3 217.1071 -1.55 221.0978 C13H14FO2+ 3 221.0972 2.63 221.1395 C7H22FO6+ 2 221.1395 -0.19 222.1016 C16H14O+ 2 222.1039 -10.59 222.1471 C7H23FO6+ 2 222.1473 -1.05 223.1136 C13H16FO2+ 3 223.1129 3.09 224.1181 C16H16O+ 2 224.1196 -6.46 225.1288 C13H18FO2+ 3 225.1285 1.25 227.1059 C15H15O2+ 2 227.1067 -3.43 227.1444 C13H20FO2+ 3 227.1442 0.88 228.1477 C12[13]CH20FO2+ 1 228.1481 -1.85 229.1237 C12H18FO3+ 2 229.1234 1.06 231.1161 C18H15+ 2 231.1168 -3.02 235.113 C14H16FO2+ 3 235.1129 0.29 236.1615 C11H24O5+ 4 236.1618 -1.59 237.1282 C14H18FO2+ 3 237.1285 -1.33 238.1319 C13[13]CH18FO2+ 1 238.1324 -2.07 239.1077 C13H16FO3+ 2 239.1078 -0.35 239.1439 C14H20FO2+ 3 239.1442 -1.35 240.1117 C16H16O2+ 2 240.1145 -11.61 241.1236 C13H18FO3+ 2 241.1234 0.75 241.1622 C10H25O6+ 3 241.1646 -9.79 247.1131 C15H16FO2+ 3 247.1129 0.72 248.1236 C11H20O6+ 3 248.1254 -7.24 249.128 C15H18FO2+ 3 249.1285 -2.12 249.1686 C12H25O5+ 4 249.1697 -4.12 250.1319 C18H18O+ 2 250.1352 -13.14 250.1736 C16H23FO+ 4 250.1727 3.5 251.1438 C15H20FO2+ 3 251.1442 -1.65 253.1242 C14H18FO3+ 2 253.1234 2.93 253.1598 C15H22FO2+ 3 253.1598 0.04 254.1291 C17H18O2+ 2 254.1301 -3.95 255.139 C14H20FO3+ 2 255.1391 -0.56 256.1412 C17H20O2+ 2 256.1458 -17.87 257.1358 C17H18FO+ 4 257.1336 8.33 259.1148 C16H16FO2+ 3 259.1129 7.43 259.1494 C17H20FO+ 4 259.1493 0.48 260.1214 C16H17FO2+ 3 260.1207 2.58 261.1282 C16H18FO2+ 3 261.1285 -1.36 262.1329 C19H18O+ 2 262.1352 -8.84 263.1068 C18H15O2+ 2 263.1067 0.49 263.1453 C16H20FO2+ 3 263.1442 4.39 265.1217 C18H17O2+ 2 265.1223 -2.23 265.1596 C16H22FO2+ 3 265.1598 -1.06 266.1646 C19H22O+ 2 266.1665 -7.15 267.1386 C15H20FO3+ 2 267.1391 -1.95 267.1766 C16H24FO2+ 3 267.1755 4.24 268.1455 C18H20O2+ 2 268.1458 -1.13 268.179 C19H24O+ 2 268.1822 -11.89 269.1541 C18H21O2+ 2 269.1536 1.69 269.189 C19H25O+ 2 269.19 -3.66 270.1917 C19H26O+ 1 270.1978 -22.72 273.1275 C20H17O+ 3 273.1274 0.5 273.1648 C18H22FO+ 4 273.1649 -0.4 275.1438 C17H20FO2+ 3 275.1442 -1.54 276.1499 C16[13]CH20FO2+ 1 276.1481 6.5 277.1241 C16H18FO3+ 2 277.1234 2.47 277.1595 C17H22FO2+ 3 277.1598 -1.11 279.1754 C17H24FO2+ 3 279.1755 -0.38 280.1779 C16[13]CH24FO2+ 1 280.1794 -5.29 281.1543 C16H22FO3+ 2 281.1547 -1.59 281.1905 C20H25O+ 3 281.19 1.86 282.1945 C19[13]CH25O+ 1 282.1939 2.12 283.1526 C15H23O5+ 4 283.154 -5.05 283.1759 C16H24FO3+ 2 283.1704 19.32 286.14 C14H22O6+ 3 286.1411 -3.86 287.1462 C18H20FO2+ 3 287.1442 7.05 289.1595 C18H22FO2+ 3 289.1598 -1.02 290.1609 C21H22O+ 2 290.1665 -19.44 291.176 C18H24FO2+ 3 291.1755 1.77 292.179 C21H24O+ 2 292.1822 -10.92 293.1564 C17H22FO3+ 2 293.1547 5.61 293.1833 C20[13]CH24O+ 1 293.1861 -9.58 294.1591 C20H22O2+ 2 294.1614 -7.88 295.1327 C19H19O3+ 2 295.1329 -0.55 295.1697 C20H23O2+ 2 295.1693 1.62 296.1754 C19[13]CH23O2+ 1 296.1732 7.66 297.1569 C23H21+ 2 297.1638 -23.31 297.1855 C17H26FO3+ 2 297.186 -1.75 298.1893 C20H26O2+ 2 298.1927 -11.53 301.1614 C19H22FO2+ 3 301.1598 5.33 302.1647 C18[13]CH22FO2+ 1 302.1637 3.03 306.1606 C21H22O2+ 2 306.1614 -2.69 307.1715 C18H24FO3+ 2 307.1704 3.6 308.1792 C18H25FO3+ 2 308.1782 3.32 309.1864 C18H26FO3+ 2 309.186 1.29 310.1895 C21H26O2+ 2 310.1927 -10.34 311.1669 C17H24FO4+ 2 311.1653 5.01 311.1904 C20[13]CH26O2+ 1 311.1966 -20.2 313.1809 C17H26FO4+ 2 313.181 -0.28 319.1709 C19H24FO3+ 2 319.1704 1.72 320.1745 C22H24O2+ 2 320.1771 -7.93 321.1763 C21[13]CH24O2+ 1 321.181 -14.68 325.1811 C18H26FO4+ 2 325.181 0.53 326.1832 C21H26O3+ 2 326.1876 -13.53 327.1969 C18H28FO4+ 2 327.1966 0.73 328.1997 C17[13]CH28FO4+ 1 328.2005 -2.63 329.1941 C17H29O6+ 3 329.1959 -5.37 333.1865 C20H26FO3+ 2 333.186 1.22 337.1817 C19H26FO4+ 2 337.181 2.29 338.1844 C22H26O3+ 2 338.1876 -9.62 339.1842 C21[13]CH26O3+ 1 339.1915 -21.69 351.1977 C20H28FO4+ 2 351.1966 2.99 353.1771 C19H26FO5+ 2 353.1759 3.53 354.183 C18[13]CH26FO5+ 1 354.1798 9.14 355.192 C19H28FO5+ 2 355.1915 1.37 356.1953 C18[13]CH28FO5+ 1 356.1954 -0.42 357.1906 C22H26FO3+ 1 357.186 12.67 361.1835 C21H26FO4+ 2 361.181 6.93 362.183 C24H26O3+ 2 362.1876 -12.81 369.2077 C20H30FO5+ 2 369.2072 1.43 373.2033 C19H30FO6+ 2 373.2021 3.13 374.2071 C22H30O5+ 2 374.2088 -4.53 375.2018 C22H28FO4+ 1 375.1966 13.75 379.1924 C21H28FO5+ 2 379.1915 2.21 380.1964 C24H28O4+ 2 380.1982 -4.89 381.1972 C23[13]CH28O4+ 1 381.2021 -12.84 397.2038 C21H30FO6+ 2 397.2021 4.33 398.2074 C24H30O5+ 2 398.2088 -3.45 399.2098 C23[13]CH30O5+ 1 399.2127 -7.18 415.2135 C24H31O6+ 1 415.2115 4.73 416.2187 C23[13]CH31O6+ 1 416.2154 7.83 417.2111 C24H30FO5+ 1 417.2072 9.44 418.2142 C24H31FO5+ 1 418.215 -1.83 433.2083 C24H30FO6+ 1 433.2021 14.26 435.2234 C24H32FO6+ 1 435.2177 12.94 436.2288 C23[13]CH32FO6+ 1 436.2216 16.51 PK$NUM_PEAK: 205 PK$PEAK: m/z int. rel.int. 119.0851 1096 37 121.0654 1260 43 121.1011 816 28 123.0809 1016 35 123.1181 436 15 125.0596 440 15 131.0844 780 27 133.0646 304 10 133.0853 1236 42 133.1015 1468 50 134.1059 352 12 135.0804 3196 110 137.097 2384 82 139.0752 424 14 143.0863 384 13 145.0661 420 14 145.1012 776 26 147.0807 13564 469 148.0845 1360 47 149.0965 3596 124 151.0757 996 34 151.112 1092 37 153.0908 3648 126 155.071 348 12 157.1029 348 12 159.0813 3752 129 159.1172 332 11 161.0605 464 16 161.0962 4860 168 162.0998 616 21 163.0751 608 21 163.1107 748 25 165.0918 420 14 167.1063 1664 57 169.0651 872 30 169.086 608 21 171.0811 6268 217 171.1506 712 24 172.0841 784 27 172.1354 348 12 173.0961 6104 211 174.0999 896 31 175.0746 476 16 175.1113 756 26 177.0916 3808 131 177.1145 668 23 178.0945 772 26 179.0866 396 13 179.1053 936 32 183.0807 820 28 185.0609 388 13 185.0966 6536 226 186.1014 968 33 187.0757 3548 122 187.1117 1640 56 188.0795 448 15 189.0902 1220 42 191.1069 360 12 193.084 476 16 193.1228 440 15 195.1025 2616 90 196.1049 344 11 197.0974 2304 79 198.0999 628 21 199.0756 372 12 199.1114 1640 56 201.0921 508 17 201.1273 392 13 203.1081 1024 35 207.1028 344 11 209.0982 1204 41 209.1188 1544 53 211.1125 4520 156 213.0909 544 18 213.1279 2120 73 214.1333 500 17 215.1064 2700 93 216.111 540 18 217.1067 324 11 221.0978 1436 49 221.1395 352 12 222.1016 536 18 222.1471 1120 38 223.1136 2304 79 224.1181 636 22 225.1288 2488 86 227.1059 648 22 227.1444 5024 174 228.1477 992 34 229.1237 548 18 231.1161 352 12 235.113 3248 112 236.1615 1028 35 237.1282 12148 420 238.1319 2160 74 239.1077 1144 39 239.1439 3572 123 240.1117 448 15 241.1236 1264 43 241.1622 428 14 247.1131 356 12 248.1236 308 10 249.128 1844 63 249.1686 344 11 250.1319 352 12 250.1736 356 12 251.1438 3248 112 253.1242 1908 66 253.1598 3132 108 254.1291 408 14 255.139 2584 89 256.1412 500 17 257.1358 436 15 259.1148 440 15 259.1494 344 11 260.1214 360 12 261.1282 1668 57 262.1329 588 20 263.1068 376 13 263.1453 3124 108 265.1217 488 16 265.1596 1496 51 266.1646 368 12 267.1386 2192 75 267.1766 2532 87 268.1455 544 18 268.179 628 21 269.1541 484 16 269.189 704 24 270.1917 404 13 273.1275 320 11 273.1648 716 24 275.1438 3636 125 276.1499 1124 38 277.1241 868 30 277.1595 10332 357 279.1754 20504 710 280.1779 4620 160 281.1543 1136 39 281.1905 3220 111 282.1945 760 26 283.1526 384 13 283.1759 372 12 286.14 588 20 287.1462 352 12 289.1595 1584 54 290.1609 368 12 291.176 21100 730 292.179 4752 164 293.1564 1480 51 293.1833 680 23 294.1591 652 22 295.1327 1280 44 295.1697 4388 151 296.1754 804 27 297.1569 316 10 297.1855 2232 77 298.1893 708 24 301.1614 9988 345 302.1647 2624 90 306.1606 452 15 307.1715 2264 78 308.1792 520 18 309.1864 19364 670 310.1895 5084 176 311.1669 1308 45 311.1904 1088 37 313.1809 780 27 319.1709 28840 999 320.1745 6936 240 321.1763 968 33 325.1811 1736 60 326.1832 356 12 327.1969 5940 205 328.1997 1436 49 329.1941 616 21 333.1865 388 13 337.1817 23232 804 338.1844 6784 234 339.1842 1416 49 351.1977 1476 51 353.1771 3928 136 354.183 912 31 355.192 17480 605 356.1953 3904 135 357.1906 1628 56 361.1835 1108 38 362.183 372 12 369.2077 720 24 373.2033 2024 70 374.2071 456 15 375.2018 1048 36 379.1924 8180 283 380.1964 2180 75 381.1972 572 19 397.2038 26320 911 398.2074 7008 242 399.2098 1468 50 415.2135 4196 145 416.2187 1056 36 417.2111 872 30 418.2142 336 11 433.2083 328 11 435.2234 2712 93 436.2288 1008 34 //