MassBank Record: AU117911



 Rifaximin; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU117911
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.25
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 1179

CH$NAME: Rifaximin CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C43H51N3O11 CH$EXACT_MASS: 785.3523595 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: CHEBI 75246 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Water AC$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 1.616 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 284.1711 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0ik9-0911000000-73d7da92a73a78a0007d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 109.0669 C7H9O+ 1 109.0648 19.3 115.0533 C9H7+ 1 115.0542 -7.89 117.0689 C9H9+ 1 117.0699 -8.59 119.0867 C9H11+ 1 119.0855 10.25 121.0651 C8H9O+ 2 121.0648 2.43 121.1009 C9H13+ 1 121.1012 -2.68 122.1045 C4H14N2O2+ 2 122.105 -3.66 123.0803 C8H11O+ 2 123.0804 -1.21 123.1176 C9H15+ 1 123.1168 6.6 124.0842 C7[13]CH11O+ 1 124.0843 -1.37 125.0577 C5H7N3O+ 3 125.0584 -5.15 125.0963 C8H13O+ 2 125.0961 1.63 130.0773 C10H10+ 1 130.0777 -2.74 131.0864 C10H11+ 1 131.0855 6.29 133.0641 C7H7N3+ 2 133.0634 4.98 133.0843 C4H11N3O2+ 3 133.0846 -1.94 133.1009 C10H13+ 1 133.1012 -2.34 134.1055 C5H14N2O2+ 2 134.105 4.01 135.0802 C9H11O+ 2 135.0804 -1.62 135.1163 C10H15+ 1 135.1168 -3.59 136.0836 C8[13]CH11O+ 1 136.0843 -5.14 137.0597 C8H9O2+ 2 137.0597 0.32 137.0957 C9H13O+ 2 137.0961 -2.85 137.1323 C10H17+ 1 137.1325 -1.43 138.0997 C4H14N2O3+ 3 138.0999 -1.39 138.137 C5H18N2O2+ 3 138.1363 5.32 139.0765 C8H11O2+ 2 139.0754 8.11 139.1114 C9H15O+ 2 139.1117 -2.81 141.0914 C8H13O2+ 2 141.091 2.99 142.0795 C11H10+ 2 142.0777 12.41 143.0853 C11H11+ 1 143.0855 -1.75 144.0931 C11H12+ 1 144.0934 -1.94 145.0638 C8H7N3+ 3 145.0634 2.41 145.1011 C11H13+ 1 145.1012 -0.76 146.1052 C6H14N2O2+ 2 146.105 1.69 147.0796 C8H9N3+ 3 147.0791 3.11 147.1164 C11H15+ 2 147.1168 -3.19 148.0871 C8H10N3+ 3 148.0869 0.92 148.1201 C10[13]CH15+ 1 148.1207 -4.53 149.0591 C9H9O2+ 3 149.0597 -4.33 149.0955 C10H13O+ 3 149.0961 -3.93 149.132 C11H17+ 2 149.1325 -2.99 151.0752 C9H11O2+ 2 151.0754 -1.32 152.0786 C8[13]CH11O2+ 1 152.0793 -4.64 152.117 C8H14N3+ 3 152.1182 -8.37 153.0906 C9H13O2+ 3 153.091 -2.52 154.0934 C8[13]CH13O2+ 1 154.0949 -9.55 155.1063 C9H15O2+ 3 155.1067 -2.09 157.0999 C12H13+ 3 157.1012 -8.24 159.08 C11H11O+ 3 159.0804 -2.53 159.1163 C12H15+ 3 159.1168 -3 160.12 C7H16N2O2+ 2 160.1206 -4.18 161.0962 C11H13O+ 2 161.0961 0.43 161.1321 C12H17+ 3 161.1325 -2.48 162.1001 C10[13]CH13O+ 1 162.1 0.93 162.1331 C4H20NO5+ 3 162.1336 -3.28 163.1114 C11H15O+ 3 163.1117 -2.06 164.1151 C10[13]CH15O+ 1 164.1156 -3.06 165.0911 C10H13O2+ 2 165.091 0.76 165.1276 C11H17O+ 2 165.1274 1.03 166.1313 C6H18N2O3+ 4 166.1312 0.36 170.1082 C13H14+ 3 170.109 -4.58 171.1166 C13H15+ 3 171.1168 -1.6 172.1253 C13H16+ 3 172.1247 3.93 173.0958 C12H13O+ 4 173.0961 -1.62 173.1325 C13H17+ 3 173.1325 0.1 174.1006 C7H14N2O3+ 4 174.0999 3.8 174.136 C8H18N2O2+ 3 174.1363 -1.76 175.0743 C9H9N3O+ 3 175.074 1.88 175.1113 C12H15O+ 4 175.1117 -2.73 175.1489 C13H19+ 3 175.1481 4.43 176.1164 C11[13]CH15O+ 1 176.1156 4.18 177.0901 C9H11N3O+ 3 177.0897 2.36 177.1278 C12H17O+ 4 177.1274 2.47 178.095 C6H14N2O4+ 4 178.0948 1.23 179.1065 C11H15O2+ 3 179.1067 -0.71 180.1098 C10[13]CH15O2+ 1 180.1106 -4.44 181.1035 C2H17N2O7+ 4 181.103 2.7 181.122 C11H17O2+ 3 181.1223 -1.89 182.1234 C3H20NO7+ 3 182.1234 0.05 183.1174 C14H15+ 4 183.1168 2.96 183.1379 C11H19O2+ 3 183.138 -0.47 185.0976 CH17N2O8+ 5 185.0979 -1.83 185.1319 C14H17+ 3 185.1325 -3.02 186.1045 C13H14O+ 5 186.1039 2.89 187.1116 C13H15O+ 5 187.1117 -0.56 187.1485 C14H19+ 4 187.1481 2.24 188.1563 C14H20+ 4 188.156 2.1 189.093 H17N2O9+ 5 189.0929 0.84 189.1275 C13H17O+ 5 189.1274 0.4 191.1062 C12H15O2+ 4 191.1067 -2.26 191.1425 C13H19O+ 4 191.143 -2.84 192.1097 C11[13]CH15O2+ 1 192.1106 -4.23 193.1215 C10H15N3O+ 4 193.121 2.97 195.117 C15H15+ 5 195.1168 0.99 197.1307 H23NO10+ 5 197.1316 -5 198.1417 C3H22N2O7+ 5 198.1422 -2.27 199.1112 C14H15O+ 4 199.1117 -2.69 199.1474 H25NO10+ 4 199.1473 0.66 201.1273 C14H17O+ 5 201.1274 -0.33 201.1617 H27NO10+ 5 201.1629 -6.02 202.1284 C6H20NO6+ 4 202.1285 -0.4 203.1065 C13H15O2+ 5 203.1067 -0.56 203.1426 C14H19O+ 5 203.143 -1.93 205.1202 C11H15N3O+ 5 205.121 -3.53 209.0951 H19NO11+ 5 209.0953 -0.69 209.1173 C12H17O3+ 6 209.1172 0.43 211.1097 C13H13N3+ 6 211.1104 -3.08 211.1359 C15H17N+ 6 211.1356 1.67 211.1483 C16H19+ 5 211.1481 1.04 213.1278 C15H17O+ 6 213.1274 1.73 213.1661 C4H25N2O7+ 5 213.1656 2.09 214.1298 C7H20NO6+ 6 214.1285 5.79 215.1416 C13H17N3+ 6 215.1417 -0.54 217.1213 C12H15N3O+ 4 217.121 1.76 219.1372 C12H17N3O+ 5 219.1366 2.65 221.1543 C14H21O2+ 6 221.1536 3.05 223.1121 C16H15O+ 7 223.1117 1.39 223.1459 C2H25NO10+ 5 223.1473 -6.37 225.1644 C17H21+ 6 225.1638 2.92 227.1445 C4H23N2O8+ 7 227.1449 -1.75 231.1383 C15H19O2+ 6 231.138 1.59 232.1398 C7H22NO7+ 5 232.1391 3.17 237.1274 C17H17O+ 7 237.1274 0.04 238.134 C15H16N3+ 7 238.1339 0.42 239.1435 C17H19O+ 7 239.143 2.11 241.1598 C5H25N2O8+ 7 241.1605 -3.24 241.193 C3H31NO10+ 5 241.1942 -5.23 243.1726 C15H21N3+ 6 243.173 -1.59 249.148 C15H21O3+ 7 249.1485 -2.22 251.1788 C4H29NO10+ 6 251.1786 0.8 253.1589 C18H21O+ 7 253.1587 0.63 255.1723 C16H21N3+ 6 255.173 -2.7 269.1891 C4H31NO11+ 7 269.1892 -0.31 271.1678 C16H21N3O+ 6 271.1679 -0.47 279.1756 C8H27N2O8+ 7 279.1762 -1.96 280.1766 C12H26NO6+ 7 280.1755 4.18 289.1822 C21H23N+ 8 289.1825 -0.99 297.185 C20H25O2+ 7 297.1849 0.23 298.1914 C18H24N3O+ 7 298.1914 0.02 315.1975 C8H31N2O10+ 8 315.1973 0.47 316.2012 C18H26N3O2+ 9 316.202 -2.26 347.1025 C20H15N2O4+ 8 347.1026 -0.51 348.1058 C14H20O10+ 9 348.1051 2.08 357.2072 C10H33N2O11+ 9 357.2079 -1.93 360.0998 C22H16O5+ 9 360.0992 1.62 361.1046 C20H15N3O4+ 9 361.1057 -3.13 362.1145 C22H18O5+ 9 362.1149 -1.06 363.1175 C29H15+ 8 363.1168 1.81 364.1237 C28[13]CH15+ 1 364.1207 8.08 456.1588 C31H22NO3+ 12 456.1594 -1.39 465.1703 C30H25O5+ 11 465.1697 1.4 466.1778 C30H26O5+ 11 466.1775 0.73 467.1823 C25H27N2O7+ 11 467.1813 2.19 495.1801 C31H27O6+ 13 495.1802 -0.21 496.1854 C29H26N3O5+ 13 496.1867 -2.63 497.196 C31H29O6+ 13 497.1959 0.32 512.1805 C29H26N3O6+ 11 512.1816 -2.15 676.3051 C42H44O8+ 6 676.3031 3.03 708.3255 C38H48N2O11+ 7 708.3253 0.36 736.3247 C42H46N3O9+ 3 736.3229 2.46 737.3296 C41[13]CH46N3O9+ 1 737.3268 3.86 754.3352 C42H48N3O10+ 3 754.3334 2.37 755.3332 C43H49NO11+ 3 755.33 4.24 768.3605 C43H50N3O10+ 1 768.3491 14.9 769.3598 C43H51N3O10+ 1 769.3569 3.77 PK$NUM_PEAK: 166 PK$PEAK: m/z int. rel.int. 109.0669 340 12 115.0533 508 18 117.0689 412 15 119.0867 1680 62 121.0651 1560 58 121.1009 2776 103 122.1045 400 14 123.0803 8280 309 123.1176 596 22 124.0842 828 30 125.0577 304 11 125.0963 2168 81 130.0773 620 23 131.0864 608 22 133.0641 652 24 133.0843 388 14 133.1009 3084 115 134.1055 692 25 135.0802 6540 244 135.1163 3576 133 136.0836 648 24 137.0597 584 21 137.0957 2592 96 137.1323 852 31 138.0997 556 20 138.137 352 13 139.0765 1176 43 139.1114 496 18 141.0914 476 17 142.0795 336 12 143.0853 1048 39 144.0931 308 11 145.0638 356 13 145.1011 4616 172 146.1052 888 33 147.0796 688 25 147.1164 5672 212 148.0871 444 16 148.1201 692 25 149.0591 780 29 149.0955 1016 37 149.132 544 20 151.0752 26712 999 152.0786 2880 107 152.117 524 19 153.0906 6512 243 154.0934 636 23 155.1063 736 27 157.0999 1540 57 159.08 644 24 159.1163 3120 116 160.12 500 18 161.0962 6480 242 161.1321 784 29 162.1001 732 27 162.1331 316 11 163.1114 21820 816 164.1151 2584 96 165.0911 388 14 165.1276 2792 104 166.1313 604 22 170.1082 448 16 171.1166 1140 42 172.1253 324 12 173.0958 4184 156 173.1325 2624 98 174.1006 956 35 174.136 740 27 175.0743 376 14 175.1113 5720 213 175.1489 984 36 176.1164 636 23 177.0901 2064 77 177.1278 1248 46 178.095 384 14 179.1065 5044 188 180.1098 688 25 181.1035 340 12 181.122 988 36 182.1234 316 11 183.1174 728 27 183.1379 348 13 185.0976 400 14 185.1319 2084 77 186.1045 344 12 187.1116 520 19 187.1485 580 21 188.1563 324 12 189.093 596 22 189.1275 936 35 191.1062 8916 333 191.1425 508 18 192.1097 1752 65 193.1215 2820 105 195.117 404 15 197.1307 484 18 198.1417 536 20 199.1112 540 20 199.1474 952 35 201.1273 2616 97 201.1617 348 13 202.1284 416 15 203.1065 412 15 203.1426 2236 83 205.1202 452 16 209.0951 328 12 209.1173 1812 67 211.1097 316 11 211.1359 752 28 211.1483 616 23 213.1278 1876 70 213.1661 312 11 214.1298 316 11 215.1416 596 22 217.1213 720 26 219.1372 1772 66 221.1543 440 16 223.1121 312 11 223.1459 424 15 225.1644 564 21 227.1445 456 17 231.1383 2984 111 232.1398 476 17 237.1274 424 15 238.134 300 11 239.1435 616 23 241.1598 360 13 241.193 412 15 243.1726 372 13 249.148 552 20 251.1788 572 21 253.1589 552 20 255.1723 340 12 269.1891 684 25 271.1678 428 16 279.1756 1100 41 280.1766 324 12 289.1822 304 11 297.185 1608 60 298.1914 428 16 315.1975 1236 46 316.2012 452 16 347.1025 2192 81 348.1058 1132 42 357.2072 356 13 360.0998 392 14 361.1046 2252 84 362.1145 10092 377 363.1175 3308 123 364.1237 312 11 456.1588 368 13 465.1703 568 21 466.1778 1256 46 467.1823 584 21 495.1801 752 28 496.1854 632 23 497.196 372 13 512.1805 380 14 676.3051 716 26 708.3255 340 12 736.3247 1284 48 737.3296 908 33 754.3352 972 36 755.3332 336 12 768.3605 552 20 769.3598 404 15 //