ACCESSION: MSBNK-BAFG-CSL23111014357
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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-5849200000-0222607ec3dfe51d0f30
PK$NUM_PEAK: 270
PK$PEAK: m/z int. rel.int.
  39.022 0.9 54
  41.0379 1.9 115
  43.0171 4.2 255
  43.0532 0.5 30
  55.0169 0.4 24
  55.0531 2.6 158
  57.0322 0.7 42
  65.0376 2.2 134
  67.0532 7.5 456
  69.0325 2 121
  69.0688 2.1 127
  71.0485 0.5 30
  77.0374 5.7 347
  78.0454 0.5 30
  79.053 6.2 377
  80.0601 0.5 30
  81.0684 4.2 255
  83.048 1 60
  85.0643 0.4 24
  91.0529 14.6 889
  92.0476 0.7 42
  92.0599 0.6 36
  93.0686 5.8 353
  94.0735 0.6 36
  95.0482 5.1 310
  95.0691 0.4 24
  95.0843 14 852
  97.0631 2.5 152
  103.0528 1.4 85
  104.0606 0.5 30
  105.0431 0.5 30
  105.0687 12.9 785
  107.0476 1.5 91
  107.0843 9.1 554
  108.0556 1.7 103
  109.0637 6 365
  109.0996 1.4 85
  111.0442 0.5 30
  111.0788 1.7 103
  115.0533 2.5 152
  116.0596 0.9 54
  117.0687 2.7 164
  118.0771 0.5 30
  119.0597 0.9 54
  119.0841 5.7 347
  121.0634 3.2 194
  121.0993 2.2 134
  122.0719 0.6 36
  123.0794 6.5 395
  123.1178 0.5 30
  125.0958 0.6 36
  127.0529 0.5 30
  128.0609 2 121
  129.0687 2.6 158
  130.0761 2.7 164
  131.0845 2.9 176
  132.0905 0.6 36
  133.0643 3.1 188
  133.1001 2.6 158
  135.0788 3.3 201
  135.115 0.8 48
  136.0866 0.5 30
  137.0948 0.6 36
  141.0687 1 60
  142.0759 2.5 152
  143.0843 2.2 134
  144.0909 0.7 42
  145.0634 0.7 42
  145.0999 3.9 237
  146.0701 1 60
  146.1071 0.7 42
  147.0792 1.4 85
  147.115 1.5 91
  148.0869 1.7 103
  149.0959 1.5 91
  151.0746 1 60
  153.0681 0.7 42
  155.0839 2 121
  156.091 1 60
  157.0993 1.7 103
  158.072 1 60
  158.1083 1.1 67
  159.0794 0.7 42
  159.1177 1.2 73
  160.0879 1.1 67
  161.0944 1.7 103
  163.1113 4.4 268
  165.0689 0.9 54
  166.0731 0.5 30
  170.1092 1.4 85
  171.0787 0.5 30
  173.0954 1.4 85
  173.1313 0.7 42
  175.1117 0.5 30
  179.0844 0.8 48
  180.0919 0.6 36
  181.1012 0.6 36
  183.1177 0.5 30
  186.1024 0.9 54
  191.0843 0.4 24
  193.0993 0.7 42
  195.0781 0.6 36
  195.1154 0.6 36
  205.0751 0.6 36
  206.081 0.6 36
  219.0912 2 121
  220.0993 2 121
  221.1047 0.6 36
  221.1307 0.4 24
  231.0895 0.9 54
  232.0991 0.6 36
  233.093 0.8 48
  233.1087 1.4 85
  234.0769 0.4 24
  234.1031 1.5 91
  235.0848 0.6 36
  237.0921 0.4 24
  243.0888 0.7 42
  244.0875 0.6 36
  245.1026 1.2 73
  246.1003 0.9 54
  247.0872 1.9 115
  248.0934 2.7 164
  248.1134 0.6 36
  249.1019 2.4 146
  256.0868 0.5 30
  257.1086 0.5 30
  258.1012 0.5 30
  260.1166 0.8 48
  261.1015 2.3 140
  262.0952 1.2 73
  263.1136 2.5 152
  264.0902 1.1 67
  264.1114 1.1 67
  265.0897 0.6 36
  266.0898 0.5 30
  271.0881 1.1 67
  272.093 1.2 73
  273.1014 1.9 115
  274.0978 1.2 73
  275.0814 1.1 67
  275.1193 0.4 24
  276.0888 2.3 140
  276.1087 0.5 30
  277.097 3.5 213
  278.0914 0.5 30
  278.1028 0.7 42
  278.1305 0.8 48
  280.1073 0.5 30
  286.0951 0.6 36
  287.1039 0.6 36
  288.0859 0.4 24
  288.1124 1.4 85
  289.0976 2.5 152
  290.0911 3.1 188
  291.1057 6.9 420
  292.1086 4 243
  293.0949 0.5 30
  293.1166 0.4 24
  299.08 0.6 36
  300.1073 0.4 24
  301.0971 3.3 201
  302.0918 2 121
  303.0793 1.1 67
  303.108 1.3 79
  304.0849 0.6 36
  304.1087 1.5 91
  305.0924 2.8 170
  305.1173 1.1 67
  306.1246 3.9 237
  307.1104 1.6 97
  308.1096 0.7 42
  314.0912 1.1 67
  315.0994 0.5 30
  316.1081 3.7 225
  317.0906 3.7 225
  317.1201 0.5 30
  318.0931 2.6 158
  319.1049 3.6 219
  320.1019 1.5 91
  326.0929 0.5 30
  327.0983 0.5 30
  328.1072 0.4 24
  329.0918 2.5 152
  330.0879 1 60
  331.1051 2 121
  332.0777 1.3 79
  332.1037 4.6 280
  333.0851 1.1 67
  333.1069 0.7 42
  334.1207 4.3 261
  340.1055 0.7 42
  341.1215 0.4 24
  342.0926 0.4 24
  343.1015 0.5 30
  344.1032 5.4 328
  344.1442 0.5 30
  345.0869 4.8 292
  346.0965 6.3 383
  346.1223 0.8 48
  347.1011 7.1 432
  348.1086 2.1 127
  348.1484 0.7 42
  349.114 0.6 36
  350.1273 0.5 30
  356.1041 0.6 36
  358.1086 1.2 73
  359.1065 1.7 103
  360.0985 8.7 529
  361.1052 5 304
  362.1142 16.4 999
  363.1182 1.2 73
  363.1385 1 60
  364.1434 0.5 30
  367.1316 1.1 67
  368.1382 1.8 109
  370.1254 0.5 30
  371.0996 0.5 30
  372.1004 2.1 127
  372.143 0.5 30
  373.105 0.5 30
  374.1152 0.9 54
  376.1485 0.9 54
  377.1528 0.5 30
  380.1468 0.5 30
  381.1459 0.8 48
  382.1181 1.1 67
  382.1505 0.6 36
  384.1339 0.6 36
  385.1108 0.7 42
  387.122 1.5 91
  390.1212 0.8 48
  392.1342 0.5 30
  394.1557 1 60
  396.1337 1.3 79
  396.1773 0.5 30
  398.1138 2.5 152
  398.1493 0.5 30
  399.1209 0.7 42
  400.1274 1.3 79
  404.1379 0.5 30
  408.1337 1 60
  410.151 1.1 67
  411.1411 0.5 30
  412.126 1.1 67
  418.1181 0.6 36
  420.1369 0.6 36
  422.1503 1 60
  424.1308 0.8 48
  426.144 1.3 79
  432.1318 0.9 54
  433.1441 1.1 67
  434.1506 0.8 48
  435.1193 1.2 73
  436.1299 3.2 194
  437.1329 1.2 73
  438.1419 2.7 164
  446.1502 1.4 85
  448.1259 1.4 85
  448.1651 2.2 134
  450.1447 4.6 280
  451.1539 0.8 48
  452.1602 2.5 152
  462.1557 0.6 36
  464.1577 0.6 36
  466.1755 2 121
  476.1628 0.8 48
  478.1755 0.5 30
  490.1761 0.4 24
  494.1715 0.5 30
//
