ACCESSION: MSBNK-BAFG-CSL23111014361
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0w2i-1911001200-d880ba68bda076daa789
PK$NUM_PEAK: 210
PK$PEAK: m/z int. rel.int.
  43.0172 1.4 26
  65.0374 0.6 11
  67.0531 1.7 32
  69.0326 0.9 16
  69.0691 1.3 24
  77.0376 1.1 20
  79.0533 1.7 32
  81.069 2.4 45
  83.0482 1.1 20
  83.084 0.8 15
  85.0638 1.4 26
  91.0534 2.6 49
  93.0684 6 113
  95.0483 6.5 122
  95.0845 17.3 326
  97.0276 0.6 11
  97.0638 5 94
  97.0997 0.9 16
  99.0437 0.6 11
  103.0527 0.6 11
  105.0688 3.8 71
  107.0847 14.6 275
  109.064 7.9 149
  109.1002 5 94
  111.0431 0.9 16
  111.0794 3.8 71
  113.0584 1.2 22
  117.0688 1 18
  119.0844 5.6 105
  121.0638 4 75
  121.1002 5.9 111
  123.0794 24.9 470
  123.1153 1.3 24
  125.0585 1.1 20
  125.0952 4.7 88
  129.0686 0.6 11
  130.0773 0.8 15
  131.0844 2.2 41
  133.0636 2.2 41
  133.1 5.3 100
  135.0792 10.5 198
  135.1155 5.9 111
  137.0598 1.4 26
  137.0952 5.7 107
  137.1308 2.1 39
  139.0744 2.5 47
  139.1113 1.3 24
  141.0663 0.5 9
  141.0892 0.7 13
  143.0844 1.5 28
  145.1001 9 169
  147.0796 2 37
  147.1167 9.3 175
  149.0595 0.9 16
  149.095 2.3 43
  149.1314 1.6 30
  151.0747 52.9 999
  151.1093 1.5 28
  153.0898 10.1 190
  155.1046 0.8 15
  157.1006 3.7 69
  158.1077 0.6 11
  159.0799 1 18
  159.1164 5.4 101
  160.0886 0.6 11
  161.0951 11.3 213
  161.1313 1.6 30
  163.1111 38.8 732
  165.0889 0.6 11
  165.1263 3.7 69
  170.1094 0.8 15
  171.1152 3 56
  173.0949 8.8 166
  173.1319 5.3 100
  174.1034 0.7 13
  174.1415 0.8 15
  175.1114 10.5 198
  175.1469 2.2 41
  177.0907 3.7 69
  177.1259 2.8 52
  179.1057 11.6 219
  180.0938 0.6 11
  181.1215 2.1 39
  183.1165 1.7 32
  185.0944 1.1 20
  185.1325 3.7 69
  186.1027 0.8 15
  187.112 1.5 28
  187.1462 2.2 41
  189.0911 1.8 33
  189.1261 1.6 30
  189.1644 0.5 9
  191.1063 19.3 364
  191.1414 1.3 24
  193.1214 4.4 83
  195.1166 1.8 33
  197.0938 0.6 11
  197.1317 1.7 32
  198.1395 0.7 13
  199.1112 2.3 43
  199.1472 1.1 20
  201.1263 7.3 137
  203.1053 1.4 26
  203.1431 4.2 79
  205.1242 0.6 11
  209.1173 3.2 60
  209.1301 1.6 30
  211.1126 1.1 20
  211.1438 1.5 28
  213.1269 3.4 64
  215.1064 0.7 13
  215.1424 1.5 28
  217.1211 2.6 49
  217.1586 1.4 26
  219.1372 4.9 92
  221.1291 1 18
  221.1543 1.2 22
  223.1108 1.1 20
  223.1491 0.9 16
  225.1256 0.7 13
  225.1634 1.6 30
  227.1421 1.6 30
  227.178 1.4 26
  229.122 0.5 9
  231.1379 5.6 105
  235.1485 1.4 26
  236.1556 0.6 11
  237.1277 1.9 35
  237.162 0.6 11
  241.12 0.8 15
  241.16 0.8 15
  241.1971 0.6 11
  246.1381 0.9 16
  249.1491 1.4 26
  251.1797 2.7 50
  253.1587 1.6 30
  255.1377 0.8 15
  255.1742 0.9 16
  257.1566 0.7 13
  261.1637 1.5 28
  264.1492 1 18
  269.1881 2.4 45
  271.1692 2.3 43
  279.1743 3.4 64
  297.1855 5.2 98
  315.1963 4.6 86
  346.0935 1.4 26
  347.1036 8.3 156
  348.1102 1.8 33
  349.1194 0.6 11
  357.2065 1.2 22
  360.0971 2 37
  361.1073 9.7 183
  362.1146 37.5 708
  363.0995 0.6 11
  363.1204 2.9 54
  372.0931 0.6 11
  388.0944 2.1 39
  388.1157 0.7 13
  389.1007 0.5 9
  399.1278 0.7 13
  400.131 0.5 9
  406.1413 0.6 11
  414.1492 0.8 15
  426.1467 1 18
  448.1639 0.6 11
  454.1396 0.5 9
  456.1553 2 37
  464.1631 0.5 9
  465.1677 3 56
  466.1778 6.2 117
  467.1848 1.4 26
  468.1911 0.8 15
  478.1765 0.6 11
  482.1727 1.2 22
  483.1801 0.8 15
  484.1841 2.6 49
  494.1717 3.9 73
  495.1796 2 37
  496.1927 1.9 35
  506.2095 1.4 26
  512.1832 3.7 69
  524.2247 2.2 41
  534.2083 1 18
  538.1971 1.4 26
  552.2133 0.9 16
  553.2256 1.1 20
  571.2295 0.7 13
  622.2953 1.3 24
  623.3113 0.7 13
  630.2994 0.8 15
  640.2811 1.5 28
  658.2914 7.1 134
  676.3051 19.6 370
  677.3043 0.6 11
  682.3151 0.7 13
  690.3233 3 56
  694.3154 9.7 183
  700.3116 0.6 11
  708.3315 7.3 137
  709.3345 0.9 16
  710.3229 1.1 20
  718.3187 9.4 177
  736.3279 49.5 934
  737.3309 2.1 39
  750.3423 2.3 43
  754.3369 30.7 579
  755.3387 1.3 24
  768.3519 12.9 243
  786.3666 1.5 28
//