MassBank Record: AU117901

Home Search Record Index Data Privacy Imprint


Rifaximin; LC-ESI-QTOF; MS2; CE: Ramp 31.6-47.3 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU117901
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; CE: Ramp 31.6-47.3 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1179

CH$NAME: Rifaximin CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C43H51N3O11 CH$EXACT_MASS: 785.3524 CH$SMILES: C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)/C CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1 CH$LINK: CAS 88747-56-2 CH$LINK: PUBCHEM CID:6436173 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-XRCRFVBUSA-N CH$LINK: CHEMSPIDER 10482302 CH$LINK: COMPTOX DTXSID7045998
AC$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 Ramp 31.6-47.3 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$CHROMATOGRAPHY: RETENTION_TIME 10.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 786.3666 MS$FOCUSED_ION: PRECURSOR_M/Z 786.3596 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-0w29-0921000300-2bb8eff12228a72e34b1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0532 C4H7+ 1 55.0542 -19.19 57.0325 CH3N3+ 2 57.0321 6.16 60.0545 CH6N3+ 1 60.0556 -17.88 67.0535 C5H7+ 1 67.0542 -11.28 69.0332 C4H5O+ 2 69.0335 -4.07 69.0697 C5H9+ 1 69.0699 -2.41 71.048 C2H5N3+ 2 71.0478 3.12 79.0549 C6H7+ 1 79.0542 7.89 81.0697 C6H9+ 1 81.0699 -2.3 83.0483 C3H5N3+ 3 83.0478 6.16 85.0647 C5H9O+ 2 85.0648 -0.6 93.0705 C7H9+ 1 93.0699 6.48 95.0499 C6H7O+ 2 95.0491 8.51 95.0861 C7H11+ 1 95.0855 6.24 96.0893 C2H12N2O2+ 1 96.0893 0.11 97.0656 C6H9O+ 2 97.0648 8.13 97.1005 C7H13+ 2 97.1012 -6.56 105.0719 C8H9+ 1 105.0699 19.64 107.0867 C8H11+ 1 107.0855 10.77 108.0903 C3H12N2O2+ 2 108.0893 8.8 109.0655 C7H9O+ 2 109.0648 6.22 109.1026 C8H13+ 1 109.1012 13.14 111.0815 C7H11O+ 2 111.0804 9.98 119.086 C9H11+ 2 119.0855 4.23 121.0655 C8H9O+ 3 121.0648 6.18 121.1012 C9H13+ 2 121.1012 0.27 122.1046 C4H14N2O2+ 2 122.105 -3.35 123.0809 C8H11O+ 3 123.0804 3.97 123.1174 C9H15+ 2 123.1168 4.33 124.0847 C3H12N2O3+ 3 124.0842 4 125.0975 C8H13O+ 2 125.0961 10.94 133.0644 C9H9O+ 4 133.0648 -2.72 133.1013 C10H13+ 2 133.1012 0.78 135.0806 C9H11O+ 3 135.0804 0.88 135.1173 C10H15+ 2 135.1168 3.35 136.0842 C4H12N2O3+ 3 136.0842 -0.61 136.1211 C5H16N2O2+ 2 136.1206 3.31 137.0602 C8H9O2+ 3 137.0597 3.53 137.0964 C9H13O+ 3 137.0961 1.89 137.133 C10H17+ 2 137.1325 3.67 139.0753 C8H11O2+ 3 139.0754 -0.12 139.1118 C9H15O+ 3 139.1117 0.49 140.0795 C3H12N2O4+ 3 140.0792 2.15 141.0895 C6H11N3O+ 3 141.0897 -1.09 143.0866 C11H11+ 3 143.0855 7.5 145.101 C11H13+ 3 145.1012 -1.01 146.1039 C6H14N2O2+ 2 146.105 -7.66 147.0805 C10H11O+ 4 147.0804 0.26 147.1175 C11H15+ 2 147.1168 4.37 148.1206 C6H16N2O2+ 2 148.1206 -0.13 149.0611 C9H9O2+ 4 149.0597 9.55 149.0952 C8H11N3+ 3 149.0947 3.36 149.1338 C11H17+ 2 149.1325 8.74 151.0759 C9H11O2+ 3 151.0754 3.27 152.0783 C4H12N2O4+ 3 152.0792 -5.64 153.091 C9H13O2+ 3 153.091 0.29 154.0948 C4H14N2O4+ 3 154.0948 -0.05 155.1064 C9H15O2+ 3 155.1067 -1.91 157.1009 C12H13+ 3 157.1012 -1.51 158.104 C7H14N2O2+ 2 158.105 -6.45 159.1173 C12H15+ 3 159.1168 3.04 160.1221 C7H16N2O2+ 2 160.1206 9.06 161.0961 C11H13O+ 4 161.0961 0.18 161.1343 C12H17+ 2 161.1325 11.07 162.0987 C6H14N2O3+ 3 162.0999 -7.12 163.1124 C11H15O+ 3 163.1117 3.85 164.1148 C6H16N2O3+ 3 164.1155 -4.53 165.0907 C10H13O2+ 3 165.091 -1.91 165.1279 C11H17O+ 3 165.1274 2.96 166.1296 C6H18N2O3+ 3 166.1312 -9.47 171.117 C13H15+ 3 171.1168 0.72 173.0968 C12H13O+ 4 173.0961 4.21 173.1325 C13H17+ 3 173.1325 0.36 174.0996 C7H14N2O3+ 3 174.0999 -1.4 174.1363 C8H18N2O2+ 2 174.1363 -0.05 175.1123 C12H15O+ 4 175.1117 3.02 175.1485 C13H19+ 2 175.1481 2.02 176.1177 C10H14N3+ 4 176.1182 -3.09 177.0921 C11H13O2+ 4 177.091 6.4 177.1287 C12H17O+ 3 177.1274 7.61 178.1337 C10H16N3+ 3 178.1339 -1.03 179.1073 C11H15O2+ 3 179.1067 3.71 180.1093 C6H16N2O4+ 3 180.1105 -6.32 181.1227 C11H17O2+ 3 181.1223 2.4 182.125 C6H18N2O4+ 3 182.1261 -6.14 183.1172 C14H15+ 4 183.1168 1.98 183.1381 C11H19O2+ 3 183.138 0.89 185.097 C13H13O+ 4 185.0961 4.91 185.1336 C14H17+ 3 185.1325 5.9 186.1369 C9H18N2O2+ 2 186.1363 3.55 187.1132 C13H15O+ 5 187.1117 7.74 187.1481 C14H19+ 3 187.1481 -0.3 188.1526 C9H20N2O2+ 2 188.1519 3.62 189.0901 C10H11N3O+ 4 189.0897 2.31 189.127 C13H17O+ 4 189.1274 -1.96 191.1079 C12H15O2+ 5 191.1067 6.72 192.1098 C7H16N2O4+ 3 192.1105 -3.48 193.1227 C12H17O2+ 3 193.1223 2.09 194.1273 C7H18N2O4+ 3 194.1261 6.03 195.1189 C15H15+ 5 195.1168 10.62 195.1387 C12H19O2+ 3 195.138 3.56 198.1422 C15H18+ 4 198.1403 9.48 199.1121 C14H15O+ 5 199.1117 1.95 199.1474 C15H19+ 3 199.1481 -3.8 200.153 C10H20N2O2+ 3 200.1519 5.55 201.1282 C14H17O+ 5 201.1274 3.82 202.1324 C9H18N2O3+ 4 202.1312 6.02 203.1072 C13H15O2+ 5 203.1067 2.87 203.1433 C14H19O+ 4 203.143 1.27 205.1237 C13H17O2+ 5 205.1223 6.75 207.1028 C12H15O3+ 6 207.1016 5.79 209.1174 C12H17O3+ 5 209.1172 1.1 210.1213 C7H18N2O5+ 5 210.121 1.32 211.1122 C15H15O+ 7 211.1117 2.17 211.1326 C12H19O3+ 4 211.1329 -1.43 213.1291 C15H17O+ 6 213.1274 7.92 213.1646 C16H21+ 4 213.1638 3.81 215.1443 C15H19O+ 5 215.143 5.66 216.1467 C10H20N2O3+ 4 216.1468 -0.76 217.124 C14H17O2+ 5 217.1223 7.8 217.1578 C13H19N3+ 4 217.1573 2.17 218.1288 C12H16N3O+ 4 218.1288 0.24 219.1392 C14H19O2+ 5 219.138 5.86 220.1431 C12H18N3O+ 4 220.1444 -6.08 221.1531 C14H21O2+ 3 221.1536 -2.15 223.1498 C17H19+ 6 223.1481 7.68 225.1648 C17H21+ 5 225.1638 4.41 227.1457 C7H21N3O5+ 6 227.1476 -8.42 231.1385 C15H19O2+ 5 231.138 2.14 232.1428 C10H20N2O4+ 4 232.1418 4.4 235.1344 C17H17N+ 6 235.1356 -4.81 237.1291 C17H17O+ 7 237.1274 7.12 237.1478 C12H19N3O2+ 6 237.1472 2.54 241.1576 C15H19N3+ 6 241.1573 1.25 241.1948 C18H25+ 4 241.1951 -1.27 243.174 C17H23O+ 5 243.1743 -1.45 249.1489 C15H21O3+ 6 249.1485 1.4 251.1804 C19H23+ 6 251.1794 3.87 253.16 C18H21O+ 8 253.1587 5.01 255.1389 C17H19O2+ 7 255.138 3.58 255.1781 C9H25N3O5+ 6 255.1789 -2.95 257.1578 C8H23N3O6+ 6 257.1581 -1.27 259.1667 C15H21N3O+ 5 259.1679 -4.8 261.1647 C20H21+ 7 261.1638 3.46 261.187 C17H25O2+ 6 261.1849 7.82 264.1503 C19H20O+ 8 264.1509 -2.18 269.1903 C19H25O+ 6 269.19 1.07 270.1947 C14H26N2O3+ 6 270.1938 3.28 271.1697 C18H23O2+ 7 271.1693 1.6 277.1881 C13H27NO5+ 7 277.1884 -0.88 279.1753 C20H23O+ 8 279.1743 3.58 280.1781 C15H24N2O3+ 9 280.1781 -0.12 281.1782 C19H23NO+ 7 281.1774 2.61 287.2037 C10H29N3O6+ 6 287.2051 -4.79 289.1807 C18H25O3+ 8 289.1798 3.14 297.1855 C20H25O2+ 8 297.1849 2.17 298.1907 C18H24N3O+ 7 298.1914 -2.28 315.1966 C20H27O3+ 9 315.1955 3.55 316.2019 C18H26N3O2+ 10 316.202 -0.17 333.2086 C23H27NO+ 10 333.2087 -0.5 334.2137 C20H30O4+ 9 334.2139 -0.51 347.1044 C23H13N3O+ 14 347.1053 -2.6 348.1098 C20H16N2O4+ 13 348.1105 -1.78 357.2062 C22H29O4+ 12 357.206 0.43 361.1081 C22H17O5+ 14 361.1071 2.8 362.1156 C22H18O5+ 13 362.1149 1.97 363.1187 C17H19N2O7+ 14 363.1187 0.09 364.1205 C24H16N2O2+ 14 364.1206 -0.41 375.2176 C22H31O5+ 13 375.2166 2.58 388.1014 C19H18NO8+ 18 388.1027 -3.25 466.1874 C29H26N2O4+ 17 466.1887 -2.87 495.1843 C22H29N3O10+ 22 495.1847 -0.9 496.1852 C26H28N2O8+ 22 496.184 2.42 511.1772 C34H25NO4+ 20 511.1778 -1.27 512.1851 C34H26NO4+ 20 512.1856 -1.14 513.1862 C26H29N2O9+ 19 513.1868 -1.16 513.2026 C30H29N2O6+ 22 513.202 1.2 540.2266 C32H32N2O6+ 22 540.2255 2.02 639.2968 C42H41NO5+ 18 639.2979 -1.74 676.3092 C38H46NO10+ 12 676.3116 -3.58 694.3148 C42H46O9+ 12 694.3136 1.65 695.3255 C42H47O9+ 11 695.3215 5.78 698.3194 C40H46N2O9+ 11 698.3198 -0.55 708.3427 C42H48N2O8+ 11 708.3405 3.05 725.3351 C43H49O10+ 7 725.332 4.23 726.3371 C41H48N3O9+ 7 726.3385 -1.99 727.3359 C42H49NO10+ 7 727.3351 1.13 727.3549 C42H51N2O9+ 4 727.3589 -5.45 736.3258 C42H46N3O9+ 5 736.3229 4.07 737.3359 C42H47N3O9+ 5 737.3307 7.13 752.3443 C43H50N3O9+ 3 752.3542 -13.14 753.3305 C42H47N3O10+ 4 753.3256 6.44 754.3421 C43H50N2O10+ 4 754.346 -5.21 755.3441 C42H49N3O10+ 4 755.3412 3.76 756.3449 C42H50N3O10+ 4 756.3491 -5.46 757.3476 C43H51NO11+ 4 757.3457 2.56 768.3555 C43H50N3O10+ 2 768.3491 8.43 768.4003 C43H52N4O9+ 1 768.3729 35.65 769.3581 C43H51N3O10+ 2 769.3569 1.58 784.3504 C43H50N3O11+ 1 784.344 8.15 785.3514 C43H51N3O11+ 1 785.3518 -0.46 786.3674 C43H52N3O11+ 1 786.3596 9.92 787.3671 C42H51N4O11+ 3 787.3549 15.53 788.3777 C42H52N4O11+ 3 788.3627 19.04 PK$NUM_PEAK: 204 PK$PEAK: m/z int. rel.int. 55.0532 520 14 57.0325 556 15 60.0545 748 21 67.0535 1112 31 69.0332 1016 29 69.0697 844 24 71.048 364 10 79.0549 528 15 81.0697 716 20 83.0483 392 11 85.0647 688 19 93.0705 1564 44 95.0499 2744 78 95.0861 3272 93 96.0893 420 12 97.0656 1172 33 97.1005 312 8 105.0719 920 26 107.0867 2364 67 108.0903 400 11 109.0655 1052 30 109.1026 976 27 111.0815 588 16 119.086 1444 41 121.0655 1064 30 121.1012 2380 68 122.1046 404 11 123.0809 11060 317 123.1174 964 27 124.0847 736 21 125.0975 1328 38 133.0644 660 18 133.1013 1576 45 135.0806 5144 147 135.1173 1968 56 136.0842 600 17 136.1211 420 12 137.0602 544 15 137.0964 3464 99 137.133 992 28 139.0753 1736 49 139.1118 552 15 140.0795 300 8 141.0895 312 8 143.0866 460 13 145.101 2608 74 146.1039 536 15 147.0805 1048 30 147.1175 3684 105 148.1206 736 21 149.0611 864 24 149.0952 1224 35 149.1338 672 19 151.0759 34828 999 152.0783 3388 97 153.091 7004 200 154.0948 632 18 155.1064 784 22 157.1009 760 21 158.104 464 13 159.1173 2728 78 160.1221 404 11 161.0961 5600 160 161.1343 448 12 162.0987 500 14 163.1124 26172 750 164.1148 2244 64 165.0907 484 13 165.1279 2944 84 166.1296 332 9 171.117 548 15 173.0968 4980 142 173.1325 3248 93 174.0996 916 26 174.1363 436 12 175.1123 4440 127 175.1485 1096 31 176.1177 680 19 177.0921 1144 32 177.1287 1824 52 178.1337 320 9 179.1073 10960 314 180.1093 680 19 181.1227 1704 48 182.125 364 10 183.1172 496 14 183.1381 464 13 185.097 324 9 185.1336 2028 58 186.1369 436 12 187.1132 372 10 187.1481 736 21 188.1526 300 8 189.0901 832 23 189.127 784 22 191.1079 11876 340 192.1098 1328 38 193.1227 3732 107 194.1273 444 12 195.1189 432 12 195.1387 376 10 198.1422 388 11 199.1121 572 16 199.1474 992 28 200.153 328 9 201.1282 3096 88 202.1324 436 12 203.1072 664 19 203.1433 1716 49 205.1237 784 22 207.1028 404 11 209.1174 4924 141 210.1213 608 17 211.1122 348 9 211.1326 1108 31 213.1291 1768 50 213.1646 332 9 215.1443 716 20 216.1467 536 15 217.124 612 17 217.1578 368 10 218.1288 324 9 219.1392 2124 60 220.1431 556 15 221.1531 1420 40 223.1498 520 14 225.1648 748 21 227.1457 444 12 231.1385 1808 51 232.1428 424 12 235.1344 420 12 237.1291 660 18 237.1478 524 15 241.1576 452 12 241.1948 584 16 243.174 368 10 249.1489 876 25 251.1804 996 28 253.16 792 22 255.1389 460 13 255.1781 408 11 257.1578 360 10 259.1667 312 8 261.1647 548 15 261.187 500 14 264.1503 324 9 269.1903 1148 32 270.1947 508 14 271.1697 1204 34 277.1881 332 9 279.1753 2144 61 280.1781 380 10 281.1782 328 9 287.2037 796 22 289.1807 932 26 297.1855 4000 114 298.1907 928 26 315.1966 5096 146 316.2019 852 24 333.2086 1172 33 334.2137 416 11 347.1044 2604 74 348.1098 756 21 357.2062 328 9 361.1081 1660 47 362.1156 16640 477 363.1187 3032 86 364.1205 548 15 375.2176 688 19 388.1014 316 9 466.1874 472 13 495.1843 420 12 496.1852 400 11 511.1772 724 20 512.1851 1120 32 513.1862 328 9 513.2026 308 8 540.2266 348 9 639.2968 532 15 676.3092 728 20 694.3148 816 23 695.3255 556 15 698.3194 344 9 708.3427 516 14 725.3351 548 15 726.3371 752 21 727.3359 304 8 727.3549 452 12 736.3258 2268 65 737.3359 1336 38 752.3443 348 9 753.3305 308 8 754.3421 34228 981 755.3441 13952 400 756.3449 4000 114 757.3476 804 23 768.3555 1572 45 768.4003 372 10 769.3581 828 23 784.3504 2128 61 785.3514 1476 42 786.3674 8080 231 787.3671 3656 104 788.3777 1204 34 //