ACCESSION: MSBNK-Athens_Univ-AU117909
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; HILIC; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 284.1708
MS$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: splash10-0udi-0621000900-ec59a0987872fa81ad46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0643 C8H9O+ 2 121.0648 -4.28
121.1012 C9H13+ 1 121.1012 0.06
123.0809 C8H11O+ 2 123.0804 3.72
125.0973 C8H13O+ 2 125.0961 9.87
133.1013 C10H13+ 1 133.1012 0.81
135.0806 C9H11O+ 2 135.0804 1.51
135.1164 C10H15+ 1 135.1168 -3.37
137.0598 C8H9O2+ 2 137.0597 0.5
137.0953 C7H11N3+ 3 137.0947 3.88
137.1348 CH19N3O4+ 2 137.137 -15.93
139.0749 C8H11O2+ 2 139.0754 -3.47
139.1112 C9H15O+ 2 139.1117 -3.6
141.0901 C6H11N3O+ 3 141.0897 3.26
145.1017 C11H13+ 1 145.1012 3.4
147.1159 C11H15+ 2 147.1168 -6.28
149.1313 C11H17+ 2 149.1325 -7.76
151.075 C9H11O2+ 3 151.0754 -2.28
152.0789 C8[13]CH11O2+ 1 152.0793 -2.09
153.09 C7H11N3O+ 3 153.0897 2.29
155.1071 C9H15O2+ 2 155.1067 2.72
159.1159 C12H15+ 3 159.1168 -6.09
160.1217 C7H16N2O2+ 3 160.1206 6.83
161.0962 C11H13O+ 2 161.0961 0.67
163.1116 C11H15O+ 3 163.1117 -0.81
164.1154 C10[13]CH15O+ 1 164.1156 -1.28
165.128 C11H17O+ 3 165.1274 3.51
173.0951 C10H11N3+ 4 173.0947 2.17
173.1328 C13H17+ 3 173.1325 1.87
175.1117 C12H15O+ 4 175.1117 -0.25
175.1461 C8H19N2O2+ 3 175.1441 11.37
176.1168 C7H16N2O3+ 4 176.1155 7.01
177.0912 C11H13O2+ 4 177.091 0.89
177.1271 C12H17O+ 4 177.1274 -1.45
179.1064 C11H15O2+ 3 179.1067 -1.31
180.1091 C10[13]CH15O2+ 1 180.1106 -8.32
181.1218 C11H17O2+ 3 181.1223 -3.05
183.1404 C2H21N3O6+ 4 183.1425 -11.12
185.132 C14H17+ 3 185.1325 -2.53
189.0927 H17N2O9+ 5 189.0929 -1.03
191.1063 C12H15O2+ 4 191.1067 -1.88
192.1102 C7H16N2O4+ 4 192.1105 -1.39
193.1215 C10H15N3O+ 4 193.121 2.87
194.1276 C10H16N3O+ 5 194.1288 -5.92
195.1377 C12H19O2+ 5 195.138 -1.27
199.112 C14H15O+ 5 199.1117 1.22
199.1495 C3H23N2O7+ 5 199.15 -2.59
201.1296 C2H21N2O8+ 5 201.1292 1.98
203.1427 C14H19O+ 5 203.143 -1.74
205.1226 C13H17O2+ 5 205.1223 1.67
209.1178 C12H17O3+ 6 209.1172 2.99
210.1184 C4H20NO8+ 4 210.1183 0.13
211.1368 C3H21N3O7+ 6 211.1374 -2.7
213.1286 C3H21N2O8+ 7 213.1292 -3.19
217.1209 C12H15N3O+ 5 217.121 -0.31
219.1377 C14H19O2+ 5 219.138 -1.32
220.1409 C9H20N2O4+ 5 220.1418 -3.92
221.1529 C12H19N3O+ 5 221.1523 2.93
227.1419 C14H17N3+ 7 227.1417 0.95
231.1392 C3H23N2O9+ 6 231.1398 -2.65
237.1482 C14H21O3+ 6 237.1485 -1.33
249.1476 C13H19N3O2+ 7 249.1472 1.62
251.182 C7H27N2O7+ 6 251.1813 2.97
255.1363 C15H17N3O+ 6 255.1366 -1.39
261.1651 C8H25N2O7+ 6 261.1656 -1.93
269.1893 C4H31NO11+ 8 269.1892 0.34
270.1955 C17H24N3+ 6 270.1965 -3.44
271.1693 C18H23O2+ 7 271.1693 0.27
272.1723 C13H24N2O4+ 7 272.1731 -2.69
277.1776 C15H23N3O2+ 7 277.1785 -3.16
279.1749 C20H23O+ 7 279.1743 2.15
287.2041 C10H29N3O6+ 7 287.2051 -3.37
289.1819 C6H29N2O10+ 8 289.1817 0.87
297.1861 C8H29N2O9+ 7 297.1868 -2.23
315.1946 C18H25N3O2+ 8 315.1941 1.37
316.2004 C17[13]CH25N3O2+ 1 316.198 7.37
333.2072 C8H33N2O11+ 9 333.2079 -2.05
334.2099 C15H30N2O6+ 8 334.2098 0.24
347.1038 C20H15N2O4+ 8 347.1026 3.49
361.1104 C25H15NO2+ 8 361.1097 1.91
362.1146 C22H18O5+ 9 362.1149 -0.86
363.1146 C21[13]CH18O5+ 1 363.1188 -11.62
375.2206 C13H33N3O9+ 8 375.2211 -1.42
676.3077 C38H46NO10+ 7 676.3116 -5.87
694.3206 C38H48NO11+ 8 694.3222 -2.31
695.318 C37H47N2O11+ 7 695.3174 0.76
736.3193 C42H46N3O9+ 3 736.3229 -4.77
737.3385 C43H49N2O9+ 3 737.3433 -6.52
754.3372 C42H48N3O10+ 3 754.3334 4.99
755.3408 C42H49N3O10+ 3 755.3412 -0.54
756.3429 C41[13]CH49N3O10+ 1 756.3451 -2.92
768.3574 C43H50N3O10+ 1 768.3491 10.88
769.3634 C43H51N3O10+ 1 769.3569 8.49
784.3496 C43H50N3O11+ 1 784.344 7.14
786.364 C43H52N3O11+ 1 786.3596 5.58
787.3629 C42[13]CH52N3O11+ 1 787.3635 -0.81
788.3714 C41[13]C2H52N3O11+ 1 788.3669 5.74
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
121.0643 364 10
121.1012 864 25
123.0809 1780 52
125.0973 588 17
133.1013 776 22
135.0806 828 24
135.1164 528 15
137.0598 352 10
137.0953 1636 48
137.1348 340 10
139.0749 892 26
139.1112 324 9
141.0901 324 9
145.1017 928 27
147.1159 1380 40
149.1313 364 10
151.075 10788 319
152.0789 844 24
153.09 1796 53
155.1071 624 18
159.1159 860 25
160.1217 368 10
161.0962 1788 52
163.1116 5692 168
164.1154 672 19
165.128 1156 34
173.0951 1372 40
173.1328 824 24
175.1117 2092 61
175.1461 324 9
176.1168 352 10
177.0912 688 20
177.1271 712 21
179.1064 5292 156
180.1091 736 21
181.1218 884 26
183.1404 584 17
185.132 460 13
189.0927 448 13
191.1063 4088 121
192.1102 476 14
193.1215 1400 41
194.1276 496 14
195.1377 412 12
199.112 348 10
199.1495 512 15
201.1296 928 27
203.1427 668 19
205.1226 324 9
209.1178 3680 108
210.1184 548 16
211.1368 388 11
213.1286 348 10
217.1209 448 13
219.1377 1732 51
220.1409 468 13
221.1529 448 13
227.1419 360 10
231.1392 952 28
237.1482 512 15
249.1476 392 11
251.182 444 13
255.1363 320 9
261.1651 428 12
269.1893 844 24
270.1955 300 8
271.1693 568 16
272.1723 384 11
277.1776 400 11
279.1749 960 28
287.2041 612 18
289.1819 664 19
297.1861 3772 111
315.1946 3216 95
316.2004 768 22
333.2072 1368 40
334.2099 404 11
347.1038 1116 33
361.1104 412 12
362.1146 5784 171
363.1146 1444 42
375.2206 680 20
676.3077 332 9
694.3206 932 27
695.318 472 13
736.3193 840 24
737.3385 484 14
754.3372 33732 999
755.3408 18184 538
756.3429 3816 113
768.3574 804 23
769.3634 480 14
784.3496 388 11
786.364 13004 385
787.3629 7084 209
788.3714 1820 53
//
