ACCESSION: MSBNK-Athens_Univ-AU117910
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$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 1.616 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$FOCUSED_ION: BASE_PEAK 284.1709
MS$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: splash10-0w29-0921000100-29c3410b8b039cfe683f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.054 C9H7+ 1 115.0542 -2.03
119.0855 C9H11+ 1 119.0855 -0.29
120.0895 C4H12N2O2+ 2 120.0893 1.26
121.0645 C8H9O+ 2 121.0648 -2.55
121.1015 C9H13+ 1 121.1012 2.67
123.0802 C8H11O+ 2 123.0804 -1.99
123.1171 C9H15+ 1 123.1168 1.9
124.0835 C7[13]CH11O+ 1 124.0843 -7.06
125.0956 C8H13O+ 2 125.0961 -3.98
131.0869 C10H11+ 2 131.0855 10.14
133.0649 C9H9O+ 2 133.0648 0.66
133.0865 C6H13O3+ 3 133.0859 4.71
133.1011 C10H13+ 1 133.1012 -0.94
135.0805 C9H11O+ 2 135.0804 0.63
135.1167 C10H15+ 1 135.1168 -0.93
136.0844 C4H12N2O3+ 3 136.0842 1.18
137.0594 C8H9O2+ 2 137.0597 -2.03
137.0956 C9H13O+ 2 137.0961 -3.26
137.1329 C10H17+ 1 137.1325 3.3
138.1009 C4H14N2O3+ 3 138.0999 7.52
139.0755 C8H11O2+ 2 139.0754 0.97
139.1093 C7H13N3+ 3 139.1104 -7.61
143.0859 C11H11+ 1 143.0855 2.6
145.1008 C11H13+ 1 145.1012 -2.69
146.1033 C3H16NO5+ 2 146.1023 6.97
147.08 C10H11O+ 3 147.0804 -3.14
147.117 C11H15+ 1 147.1168 0.9
148.1202 C10[13]CH15+ 1 148.1207 -3.78
149.096 C10H13O+ 2 149.0961 -0.42
149.1329 C11H17+ 1 149.1325 2.75
151.0753 C9H11O2+ 2 151.0754 -0.66
152.0781 C8[13]CH11O2+ 1 152.0793 -7.86
153.091 C9H13O2+ 2 153.091 0.14
154.0946 C8[13]CH13O2+ 1 154.0949 -2.14
155.1069 C9H15O2+ 2 155.1067 1.36
157.1008 C12H13+ 3 157.1012 -2.59
158.106 C7H14N2O2+ 3 158.105 6.52
159.0793 C9H9N3+ 3 159.0791 1.4
159.1171 C12H15+ 2 159.1168 1.53
160.1211 C7H16N2O2+ 3 160.1206 3.05
161.0957 C11H13O+ 3 161.0961 -2.16
161.1332 C12H17+ 3 161.1325 4.45
162.0996 C10[13]CH13O+ 1 162.1 -2.2
163.1115 C11H15O+ 3 163.1117 -1.68
164.1146 C10[13]CH15O+ 1 164.1156 -6.42
165.1272 C11H17O+ 3 165.1274 -1.02
166.1318 C6H18N2O3+ 4 166.1312 3.89
169.0851 C7H11N3O2+ 4 169.0846 3.05
171.1175 C13H15+ 3 171.1168 4.11
173.0956 C12H13O+ 4 173.0961 -3.03
173.1322 C13H17+ 3 173.1325 -1.45
174.0997 C11[13]CH13O+ 1 174.1 -1.57
174.1382 C8H18N2O2+ 3 174.1363 10.98
175.1119 C12H15O+ 4 175.1117 0.72
175.148 C13H19+ 3 175.1481 -0.83
176.1177 C11[13]CH15O+ 1 176.1156 11.87
177.0913 C11H13O2+ 4 177.091 1.4
177.1268 C12H17O+ 4 177.1274 -3.6
179.1059 C9H13N3O+ 3 179.1053 3.21
180.1098 C8[13]CH13N3O+ 1 180.1092 3.05
181.122 C11H17O2+ 3 181.1223 -1.56
182.1271 C6H18N2O4+ 4 182.1261 5.17
183.1193 C2H19N2O7+ 4 183.1187 3.14
183.1385 C11H19O2+ 3 183.138 3.15
185.0943 C11H11N3+ 4 185.0947 -2.45
185.1319 C14H17+ 3 185.1325 -3.24
186.136 C9H18N2O2+ 3 186.1363 -1.25
187.1116 C13H15O+ 5 187.1117 -0.7
187.1492 C2H23N2O7+ 3 187.15 -3.93
189.0916 C12H13O2+ 5 189.091 3.4
189.1287 CH21N2O8+ 5 189.1292 -2.65
190.0936 C7H14N2O4+ 4 190.0948 -6.39
191.1064 C12H15O2+ 5 191.1067 -1.23
192.1096 C11[13]CH15O2+ 1 192.1106 -5.22
193.1221 C12H17O2+ 5 193.1223 -1.21
194.1262 C11[13]CH17O2+ 1 194.1262 0.01
195.1188 C3H19N2O7+ 5 195.1187 0.49
195.1407 H23N2O9+ 5 195.1398 4.63
197.1334 C3H21N2O7+ 4 197.1343 -4.66
198.14 C15H18+ 5 198.1403 -1.44
199.1115 C14H15O+ 5 199.1117 -1.19
199.1488 C15H19+ 5 199.1481 3.54
200.1529 C10H20N2O2+ 5 200.1519 4.9
201.1274 C14H17O+ 5 201.1274 0.21
202.1323 C9H18N2O3+ 5 202.1312 5.33
203.108 CH19N2O9+ 5 203.1085 -2.28
203.1433 C14H19O+ 5 203.143 1.44
204.1484 C12H18N3+ 5 204.1495 -5.53
205.1214 C11H15N3O+ 4 205.121 2.1
207.1013 C12H15O3+ 6 207.1016 -1.52
209.1168 C12H17O3+ 6 209.1172 -1.94
210.1211 C11[13]CH17O3+ 1 210.1211 0.11
211.1093 C13H13N3+ 6 211.1104 -5.35
211.1284 C7H19N2O5+ 5 211.1288 -2.08
211.1477 C16H19+ 5 211.1481 -1.79
213.1303 C3H21N2O8+ 6 213.1292 4.88
215.1444 C3H23N2O8+ 6 215.1449 -2.26
215.1789 CH29NO10+ 5 215.1786 1.58
216.1508 C15H20O+ 6 216.1509 -0.47
217.1219 C14H17O2+ 5 217.1223 -1.75
217.1587 C15H21O+ 6 217.1587 -0.03
218.1257 C9H18N2O4+ 5 218.1261 -1.79
219.1379 C14H19O2+ 5 219.138 -0.33
220.1408 C9H20N2O4+ 5 220.1418 -4.19
221.1523 C12H19N3O+ 5 221.1523 0.26
223.1497 C5H23N2O7+ 6 223.15 -1.44
225.1639 C17H21+ 5 225.1638 0.69
227.1428 C16H19O+ 6 227.143 -1.09
229.1238 C3H21N2O9+ 6 229.1242 -1.75
229.1614 C4H25N2O8+ 6 229.1605 3.64
231.1371 C13H17N3O+ 5 231.1366 2.1
232.1437 C13H18N3O+ 5 232.1444 -3.21
235.1312 C12H17N3O2+ 6 235.1315 -1.58
237.1255 C15H15N3+ 6 237.126 -2.38
237.1481 C14H21O3+ 6 237.1485 -1.82
238.1372 C5H22N2O8+ 6 238.1371 0.68
241.1211 C14H15N3O+ 6 241.121 0.47
241.1957 C18H25+ 6 241.1951 2.38
245.1558 C4H25N2O9+ 5 245.1555 1.58
249.1498 C3H25N2O10+ 7 249.1504 -2.16
251.1802 C19H23+ 6 251.1794 3.02
252.1811 C11H26NO5+ 6 252.1805 2.12
253.1554 C13H21N2O3+ 7 253.1547 2.9
255.1434 C10H23O7+ 7 255.1438 -1.74
255.1738 C3H29NO11+ 7 255.1735 0.96
259.1689 C17H23O2+ 7 259.1693 -1.45
261.1631 C5H27NO10+ 6 261.1629 0.5
261.1848 C17H25O2+ 6 261.1849 -0.42
264.1482 C14H20N2O3+ 6 264.1468 4.96
269.1915 C7H29N2O8+ 7 269.1918 -1.44
271.1687 C18H23O2+ 7 271.1693 -1.95
272.1749 C16H22N3O+ 6 272.1757 -3.15
279.174 C20H23O+ 8 279.1743 -1.11
280.1752 C12H26NO6+ 8 280.1755 -1.1
281.1769 C4H29N2O11+ 8 281.1766 1.09
287.2013 C19H27O2+ 6 287.2006 2.6
289.1819 C6H29N2O10+ 8 289.1817 0.95
297.1844 C20H25O2+ 7 297.1849 -1.86
298.1892 C19[13]CH25O2+ 1 298.1888 1.29
315.1973 C8H31N2O10+ 8 315.1973 0.02
333.2068 C20H29O4+ 9 333.206 2.41
334.2071 C12H32NO9+ 7 334.2072 -0.31
346.0969 C23H12N3O+ 8 346.0975 -1.61
347.1045 C23H13N3O+ 9 347.1053 -2.34
348.1063 C14H20O10+ 9 348.1051 3.34
357.2119 C15H33O9+ 10 357.2119 -0.1
361.1056 C20H15N3O4+ 9 361.1057 -0.29
362.1137 C20H16N3O4+ 9 362.1135 0.41
363.1174 C29H15+ 8 363.1168 1.62
364.1204 C28[13]CH15+ 1 364.1207 -0.92
375.2157 C20H29N3O4+ 9 375.2153 1.3
455.1465 C26H21N3O5+ 13 455.1476 -2.4
482.1721 C30H26O6+ 13 482.1724 -0.51
512.1822 C29H26N3O6+ 12 512.1816 1.1
513.18 C33H25N2O4+ 12 513.1809 -1.76
571.2224 C36H31N2O5+ 14 571.2227 -0.65
676.3038 C42H44O8+ 7 676.3031 1.14
694.3163 C42H46O9+ 7 694.3136 3.83
695.3119 C37H47N2O11+ 7 695.3174 -7.92
695.329 C42H47O9+ 8 695.3215 10.89
708.3219 C38H48N2O11+ 6 708.3253 -4.81
736.327 C42H46N3O9+ 4 736.3229 5.58
737.3273 C42H47N3O9+ 3 737.3307 -4.54
738.3467 C41[13]CH47N3O9+ 1 738.3346 16.43
754.3362 C42H48N3O10+ 3 754.3334 3.63
755.341 C42H49N3O10+ 3 755.3412 -0.31
756.3419 C41[13]CH49N3O10+ 1 756.3451 -4.27
768.3495 C43H50N3O10+ 1 768.3491 0.53
769.3633 C42[13]CH50N3O10+ 1 769.353 13.44
786.3591 C43H52N3O11+ 1 786.3596 -0.65
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
115.054 340 9
119.0855 1548 45
120.0895 392 11
121.0645 1340 39
121.1015 1480 43
123.0802 8416 246
123.1171 868 25
124.0835 968 28
125.0956 1444 42
131.0869 480 14
133.0649 472 13
133.0865 460 13
133.1011 2076 60
135.0805 4756 139
135.1167 2052 60
136.0844 548 16
137.0594 568 16
137.0956 3116 91
137.1329 672 19
138.1009 340 9
139.0755 1292 37
139.1093 332 9
143.0859 340 9
145.1008 3712 108
146.1033 496 14
147.08 852 24
147.117 5856 171
148.1202 472 13
149.096 916 26
149.1329 784 22
151.0753 34132 999
152.0781 3184 93
153.091 7884 230
154.0946 944 27
155.1069 780 22
157.1008 1376 40
158.106 452 13
159.0793 504 14
159.1171 3044 89
160.1211 312 9
161.0957 5476 160
161.1332 744 21
162.0996 884 25
163.1115 22492 658
164.1146 2492 72
165.1272 2568 75
166.1318 576 16
169.0851 352 10
171.1175 788 23
173.0956 4728 138
173.1322 3408 99
174.0997 864 25
174.1382 360 10
175.1119 5688 166
175.148 1144 33
176.1177 1092 31
177.0913 1680 49
177.1268 1948 57
179.1059 11628 340
180.1098 1132 33
181.122 1920 56
182.1271 308 9
183.1193 504 14
183.1385 572 16
185.0943 504 14
185.1319 1800 52
186.136 476 13
187.1116 608 17
187.1492 880 25
189.0916 464 13
189.1287 1048 30
190.0936 380 11
191.1064 13604 398
192.1096 1796 52
193.1221 4360 127
194.1262 540 15
195.1188 388 11
195.1407 512 14
197.1334 400 11
198.14 360 10
199.1115 860 25
199.1488 596 17
200.1529 676 19
201.1274 3520 103
202.1323 452 13
203.108 452 13
203.1433 2804 82
204.1484 424 12
205.1214 752 22
207.1013 408 11
209.1168 5784 169
210.1211 1120 32
211.1093 328 9
211.1284 860 25
211.1477 516 15
213.1303 1436 42
215.1444 856 25
215.1789 328 9
216.1508 332 9
217.1219 1368 40
217.1587 584 17
218.1257 344 10
219.1379 3076 90
220.1408 752 22
221.1523 1476 43
223.1497 416 12
225.1639 640 18
227.1428 552 16
229.1238 340 9
229.1614 340 9
231.1371 2868 83
232.1437 652 19
235.1312 440 12
237.1255 484 14
237.1481 588 17
238.1372 304 8
241.1211 332 9
241.1957 336 9
245.1558 436 12
249.1498 828 24
251.1802 648 18
252.1811 328 9
253.1554 624 18
255.1434 548 16
255.1738 592 17
259.1689 488 14
261.1631 440 12
261.1848 452 13
264.1482 364 10
269.1915 1672 48
271.1687 1504 44
272.1749 328 9
279.174 2416 70
280.1752 468 13
281.1769 484 14
287.2013 792 23
289.1819 736 21
297.1844 4972 145
298.1892 1472 43
315.1973 3784 110
333.2068 860 25
334.2071 428 12
346.0969 356 10
347.1045 1880 55
348.1063 596 17
357.2119 624 18
361.1056 1928 56
362.1137 11404 333
363.1174 3332 97
364.1204 448 13
375.2157 736 21
455.1465 460 13
482.1721 320 9
512.1822 348 10
513.18 448 13
571.2224 316 9
676.3038 936 27
694.3163 1172 34
695.3119 616 18
695.329 568 16
708.3219 364 10
736.327 2108 61
737.3273 1560 45
738.3467 356 10
754.3362 10264 300
755.341 5884 172
756.3419 1144 33
768.3495 1584 46
769.3633 784 22
786.3591 748 21
//
