ACCESSION: MSBNK-BAFG-CSL23111014349
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-08fs-4917300000-3325ef5299cde04c4f0b
PK$NUM_PEAK: 240
PK$PEAK: m/z int. rel.int.
  39.0221 0.7 23
  41.0377 1 34
  43.0172 2.8 95
  53.0375 0.5 17
  55.0531 1.6 54
  59.0493 0.4 13
  65.037 1.4 47
  67.0531 5.5 187
  69.0323 1.4 47
  69.0685 2 68
  71.048 0.5 17
  77.0374 3.4 115
  79.0531 4.2 143
  81.0687 3.2 109
  83.0482 1.2 40
  83.0844 0.4 13
  85.0626 0.5 17
  87.0423 0.4 13
  91.053 9.3 317
  93.0688 5.7 194
  95.0482 4.8 163
  95.0631 0.6 20
  95.0844 17.4 593
  96.0892 0.5 17
  97.0275 0.6 20
  97.064 3.8 129
  99.0795 0.5 17
  103.0524 1 34
  105.0687 9.8 334
  107.0485 0.9 30
  107.0841 11.1 378
  108.056 1.6 54
  109.0637 6.9 235
  109.1003 2.2 75
  111.0425 0.8 27
  111.0792 2 68
  115.0529 1.6 54
  116.061 0.4 13
  117.0684 2.4 81
  118.0751 0.4 13
  119.0596 0.5 17
  119.0842 6.2 211
  121.0627 3.5 119
  121.1007 3.9 132
  123.0794 10.3 351
  123.1159 1 34
  125.0624 0.6 20
  125.0945 1.1 37
  127.0511 0.5 17
  128.0608 1 34
  129.0677 1.9 64
  130.076 1.7 57
  131.0844 2.5 85
  133.0637 1.4 47
  133.0994 4.5 153
  134.1087 0.4 13
  135.0792 6.3 214
  135.116 1.2 40
  137.0959 1.1 37
  137.1314 0.5 17
  141.0688 0.9 30
  142.0761 1.4 47
  143.0838 2.1 71
  144.0912 1.1 37
  145.0632 1 34
  145.1007 6.2 211
  146.0723 0.5 17
  146.1065 0.6 20
  147.0791 1 34
  147.1164 2.9 98
  148.0868 0.8 27
  149.0955 1.4 47
  151.0744 4.4 150
  153.0684 0.4 13
  153.0909 0.6 20
  155.0842 1.2 40
  156.0926 0.9 30
  157.0998 2.5 85
  158.071 0.5 17
  158.1082 0.9 30
  159.0786 0.6 20
  159.1155 1.7 57
  160.0873 0.7 23
  161.095 2.4 81
  163.1109 8.7 296
  165.0687 0.7 23
  169.1007 0.6 20
  170.1077 1.4 47
  171.1147 0.9 30
  173.0949 1.7 57
  173.1325 1.5 51
  175.1103 1 34
  177.0893 0.4 13
  177.1236 0.6 20
  180.0903 0.4 13
  183.116 0.9 30
  185.1306 1.3 44
  186.1034 0.8 27
  191.1067 0.8 27
  193.0999 0.7 23
  195.1162 0.6 20
  197.0935 0.4 13
  199.1122 1.2 40
  201.1248 0.4 13
  207.1159 0.7 23
  209.0963 0.7 23
  209.1315 0.5 17
  218.0841 0.4 13
  219.0912 1 34
  220.0974 0.6 20
  221.1021 0.4 13
  231.1166 0.5 17
  234.1009 0.5 17
  235.1065 0.6 20
  249.1004 0.5 17
  262.0946 0.6 20
  263.1058 0.7 23
  264.0874 0.5 17
  264.1136 0.4 13
  266.0938 0.5 17
  273.1039 0.5 17
  274.0947 1 34
  276.0903 0.5 17
  277.0985 1.7 57
  277.1182 0.6 20
  279.1003 0.6 20
  288.1116 1.1 37
  289.0946 0.5 17
  290.0913 1.1 37
  291.1068 4 136
  292.1082 3 102
  293.0975 0.6 20
  293.1144 0.7 23
  301.0973 1.4 47
  302.0909 0.6 20
  303.1033 0.7 23
  304.0884 0.4 13
  304.1065 0.6 20
  305.0919 1.9 64
  305.1179 0.5 17
  306.1228 3.2 109
  316.1078 1.4 47
  317.0919 2.9 98
  318.0925 1.2 40
  319.1062 3.1 105
  320.1036 2.3 78
  329.0923 1.7 57
  330.0938 0.9 30
  331.1065 0.8 27
  332.077 0.7 23
  332.1041 2.5 85
  333.0878 0.5 17
  333.1089 0.4 13
  334.1179 3.8 129
  335.0993 0.4 13
  335.1227 1.1 37
  343.083 0.4 13
  344.1027 3.4 115
  345.0866 2.7 92
  346.0953 6.9 235
  347.1011 11.5 392
  348.1097 4 136
  350.123 0.9 30
  357.0964 0.5 17
  358.1059 0.6 20
  359.1091 1 34
  360.0959 7.8 265
  360.1299 1 34
  361.1055 6.5 221
  361.1358 0.5 17
  362.1136 29.3 999
  363.1212 3.6 122
  364.1269 0.8 27
  368.1418 1 34
  370.1265 0.6 20
  371.0993 0.7 23
  372.0999 2.2 75
  372.1335 0.5 17
  373.1141 1.3 44
  374.1177 0.6 20
  377.1476 0.5 17
  382.158 0.4 13
  385.1089 1.3 44
  386.1215 0.4 13
  387.1198 0.8 27
  390.1184 0.5 17
  394.1506 1 34
  396.1348 0.6 20
  396.1684 0.4 13
  398.1148 1.4 47
  398.1492 0.7 23
  399.1242 1.5 51
  400.1285 2.1 71
  404.1314 0.5 17
  408.1339 1.1 37
  409.1304 0.9 30
  410.1494 0.7 23
  411.1281 0.4 13
  412.1286 1.1 37
  413.1329 0.7 23
  414.1436 1.4 47
  418.1591 0.4 13
  420.1688 0.7 23
  421.162 0.5 17
  422.1541 1.5 51
  424.1266 0.8 27
  424.1668 0.5 17
  426.1451 1.2 40
  427.1541 0.8 27
  432.132 1.1 37
  434.1501 0.4 13
  436.1291 2.1 71
  437.1402 1.5 51
  438.1471 4.5 153
  438.1851 0.6 20
  439.1527 0.9 30
  440.1587 1 34
  446.1504 1.3 44
  448.1313 0.6 20
  448.1665 1.7 57
  449.1315 0.6 20
  449.171 0.5 17
  450.145 3.4 115
  450.1941 0.6 20
  451.153 1.6 54
  452.1611 2.8 95
  462.1416 0.9 30
  463.1596 0.5 17
  464.1601 0.9 30
  464.1983 0.9 30
  466.1761 5.5 187
  467.1929 1.3 44
  468.1941 1.4 47
  478.1825 1.4 47
  490.176 0.7 23
  494.1723 2 68
  495.1854 0.6 20
  496.1958 0.7 23
  504.1908 0.4 13
  506.1989 0.6 20
//