MassBank Record: MSBNK-BAFG-CSL23111014352
ACCESSION: MSBNK-BAFG-CSL23111014352
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Rifaximin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C43H51N3O11
CH$EXACT_MASS: 785.3524
CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C
CH$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)
CH$LINK: CAS
80621-81-4
CH$LINK: INCHIKEY
NZCRJKRKKOLAOJ-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.765 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 786.3597
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-08fv-4829200000-7f38ef3e3fa4d5b9b9ec
PK$NUM_PEAK: 255
PK$PEAK: m/z int. rel.int.
39.0221 0.7 32
41.0378 1.2 55
43.017 2.8 129
55.0168 0.4 18
55.053 1.9 87
57.033 0.5 23
65.0377 1.6 74
67.0531 6.1 282
69.0322 1.1 50
69.069 2.1 97
77.0375 5.3 245
79.0532 5.3 245
81.0692 3.2 148
83.0479 1 46
83.0841 0.5 23
85.0649 0.4 18
87.043 0.5 23
91.0529 11.5 531
92.0559 1 46
93.0688 6.5 300
95.0476 3.6 166
95.0842 14 647
97.0261 0.5 23
97.0629 2.3 106
103.0536 1.1 50
105.0685 11.7 541
107.048 1 46
107.0842 9.2 425
108.0551 1.7 78
109.0634 5.5 254
109.1 1.8 83
111.079 1.5 69
115.0523 2.3 106
116.0619 0.8 37
117.0686 1.9 87
118.0775 0.5 23
119.057 0.6 27
119.0842 5.1 235
121.0628 3 138
121.0999 2.7 124
123.0791 8.1 374
123.1153 0.5 23
125.0954 0.8 37
127.0517 0.6 27
128.0611 1.6 74
129.0686 1.7 78
130.076 2.3 106
131.0836 2.6 120
133.0646 2 92
133.0996 2.8 129
134.1043 0.5 23
135.0792 4 185
135.1151 1.1 50
137.0959 0.8 37
141.0693 1.6 74
142.0761 1.8 83
143.0832 2 92
144.0926 1 46
145.0657 0.5 23
145.1 4.1 189
146.0704 1.1 50
147.0786 1.4 64
147.1148 1.4 64
148.0867 1 46
149.057 0.6 27
149.0943 1.2 55
151.0743 1.9 87
153.0685 0.7 32
153.0891 0.4 18
155.0843 1.2 55
156.092 1.4 64
157.1006 1.4 64
158.0709 0.6 27
158.1077 1 46
159.0808 0.9 41
159.1184 0.7 32
160.0879 0.6 27
161.0941 1.5 69
163.1106 5.8 268
165.0683 0.6 27
167.0841 0.7 32
169.1009 0.6 27
170.108 1.1 50
171.0767 0.5 23
171.1163 0.7 32
172.0881 0.6 27
173.0955 1.2 55
173.1324 1 46
175.1109 0.9 41
178.0743 0.4 18
179.0842 0.6 27
180.0919 0.4 18
181.101 0.5 23
182.1076 1 46
183.0796 0.5 23
183.1155 0.8 37
185.1332 0.5 23
186.1022 0.6 27
191.1038 0.6 27
194.1081 0.7 32
195.1156 0.7 32
206.1092 0.5 23
207.1166 0.5 23
209.0973 0.5 23
219.0895 1.1 50
220.099 0.9 41
221.1055 0.6 27
221.1313 0.5 23
231.0939 0.5 23
233.1042 0.6 27
234.1017 1.3 60
235.0877 0.4 18
243.0881 0.5 23
246.101 0.6 27
247.0839 0.9 41
248.093 1.2 55
249.1009 1.7 78
255.0918 0.4 18
260.0883 0.4 18
260.1154 0.5 23
261.1019 0.9 41
262.0955 0.5 23
262.1105 0.5 23
263.1103 1.3 60
264.0882 0.5 23
264.1114 0.8 37
266.0936 0.4 18
271.0855 0.5 23
273.1038 1.2 55
274.0968 0.4 18
275.0803 0.7 32
276.0895 0.9 41
276.1124 0.6 27
277.0969 3 138
278.0938 0.9 41
279.1023 1.2 55
280.1068 0.7 32
286.1031 0.5 23
288.1116 0.8 37
289.0964 1.4 64
290.0927 2.1 97
291.1093 5.1 235
292.1088 3.4 157
299.0795 0.5 23
300.0919 0.9 41
301.0969 2.3 106
302.0926 1.3 60
302.1148 0.6 27
303.11 0.5 23
304.0877 0.9 41
304.1085 1.5 69
305.0928 2.1 97
305.1152 1.1 50
306.1236 2.8 129
307.1067 0.5 23
308.1085 0.4 18
314.0955 0.8 37
315.095 0.6 27
316.1093 2.7 124
317.0916 2.6 120
318.0931 1.7 78
319.1064 4.1 189
320.1042 2.6 120
329.0923 1.8 83
330.1043 0.7 32
331.1078 0.4 18
332.0788 1.3 60
332.1037 3.2 148
333.1101 0.8 37
334.092 0.4 18
334.1191 4 185
335.1011 0.8 37
336.1259 0.9 41
341.1146 1.2 55
342.1237 1 46
343.0918 0.4 18
344.0352 0.7 32
344.1041 4.1 189
345.0876 3.7 171
346.095 5.1 235
346.1254 0.8 37
347.1023 10.1 467
348.1111 3.9 180
351.1469 0.4 18
356.0932 0.8 37
358.1071 0.7 32
359.0988 1 46
359.1093 1.4 64
360.0979 8.6 397
361.1077 5.6 259
362.1141 21.6 999
363.1188 2.5 115
364.1254 0.5 23
364.1455 0.5 23
368.1401 0.7 32
370.1526 0.5 23
371.0897 0.5 23
371.1113 0.6 27
372.0977 1.6 74
373.1034 0.5 23
373.1189 0.7 32
374.1132 0.8 37
376.1334 0.8 37
380.1358 0.6 27
385.1025 0.9 41
386.1138 1.2 55
387.124 0.5 23
390.121 0.5 23
392.1398 0.5 23
394.1524 0.4 18
396.1365 0.9 41
396.1731 0.6 27
398.1144 2.2 101
398.1522 1.1 50
399.1218 1.8 83
400.13 1.5 69
404.1326 0.5 23
407.132 0.8 37
408.1319 1 46
411.1235 0.7 32
412.1311 1.5 69
412.1601 0.5 23
414.1513 0.7 32
420.1364 0.6 27
420.1686 0.5 23
422.1119 0.6 27
422.1418 0.6 27
424.1291 0.9 41
424.1637 0.4 18
426.1449 0.8 37
432.1341 0.9 41
433.1398 0.8 37
434.148 1 46
435.1224 1.3 60
436.1318 3.5 161
437.1433 0.9 41
438.1457 2.9 134
439.1691 0.5 23
446.1522 1.3 60
447.1637 0.8 37
448.1345 1 46
448.1646 1.6 74
449.1383 0.5 23
450.142 4.1 189
451.1511 1.1 50
452.1611 2.4 111
460.1654 0.7 32
462.146 0.6 27
464.1597 1.5 69
466.175 3.1 143
468.1919 0.4 18
476.1623 0.5 23
480.1936 0.6 27
490.1745 0.6 27
494.1729 0.8 37
//
