ACCESSION: MSBNK-BAFG-CSL23111014359
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-00mo-5495100000-c2474d94887347f6a1fb
PK$NUM_PEAK: 266
PK$PEAK: m/z int. rel.int.
  39.0222 1.1 74
  41.038 2.5 168
  43.0171 4 269
  43.0532 0.5 33
  53.038 0.6 40
  55.0174 0.4 27
  55.0531 3.2 216
  65.0374 2.6 175
  67.0531 7.6 513
  69.0324 1 67
  69.0687 1.3 87
  77.0375 7.2 485
  78.0451 0.4 27
  79.0531 7.3 492
  81.0689 2.4 161
  83.0476 0.7 47
  91.053 14.8 999
  92.0484 2.3 155
  92.0609 0.4 27
  93.0683 3.5 236
  94.075 0.4 27
  95.0477 3.7 249
  95.0846 7.2 485
  97.0634 1.2 80
  103.0526 2 134
  105.0685 8.6 580
  107.0481 1.7 114
  107.0843 3.4 229
  108.056 1.9 128
  109.0638 3.7 249
  109.0997 0.7 47
  115.0529 2.4 161
  116.0608 0.7 47
  117.0687 2.3 155
  118.0765 0.5 33
  119.0581 0.4 27
  119.0842 3.3 222
  121.0639 1.3 87
  121.0997 0.8 54
  123.0795 2.1 141
  127.0543 0.9 60
  128.0615 1.7 114
  129.069 2.7 182
  130.0764 2 134
  131.0838 1.3 87
  132.0926 0.5 33
  133.0639 1.3 87
  133.1006 1 67
  135.0786 1.4 94
  141.0684 1.3 87
  142.0761 1.3 87
  143.0846 1.5 101
  144.0924 0.7 47
  145.0653 0.7 47
  145.1005 1 67
  147.08 1.1 74
  148.0871 1 67
  153.0684 0.8 54
  155.0597 0.4 27
  155.084 1 67
  156.0921 0.5 33
  157.0999 0.6 40
  159.0794 0.5 33
  163.1098 1.4 94
  165.0679 1.2 80
  166.0773 0.5 33
  169.1 0.7 47
  173.0946 0.6 40
  178.0742 0.7 47
  179.0862 0.9 60
  180.0909 0.5 33
  181.098 0.6 40
  182.0781 0.5 33
  183.0798 0.4 27
  191.073 0.4 27
  192.0666 0.5 33
  192.086 0.6 40
  193.0749 0.5 33
  193.0976 0.5 33
  194.0837 0.5 33
  195.0847 0.5 33
  197.0957 0.6 40
  204.0785 0.5 33
  205.0727 1.4 94
  205.097 0.4 27
  206.0857 1 67
  207.091 1.2 80
  208.087 0.5 33
  208.0984 0.6 40
  209.0966 0.6 40
  217.0759 1 67
  217.0855 0.6 40
  218.083 2.3 155
  219.0915 6.6 445
  220.0987 4.3 290
  221.094 0.5 33
  221.1059 1.3 87
  222.0761 0.7 47
  222.1011 0.9 60
  223.0878 0.4 27
  229.0741 0.8 54
  230.0842 1.3 87
  231.0918 1.6 108
  232.0979 3.6 242
  233.1064 3.2 216
  234.0782 0.6 40
  234.1025 4.6 310
  235.0863 1.2 80
  235.11 1.2 80
  236.0804 0.5 33
  236.1109 0.5 33
  237.0967 0.9 60
  242.0805 0.4 27
  243.0906 2 134
  244.0941 2 134
  245.0701 0.6 40
  245.1014 2.7 182
  246.1012 1.3 87
  247.0867 3.3 222
  247.1072 0.6 40
  248.0938 4.5 303
  248.1188 0.9 60
  249.1026 3.2 216
  250.0732 0.5 33
  250.0974 1.4 94
  251.0831 0.6 40
  255.0889 1 67
  256.0997 1.3 87
  258.0817 0.5 33
  258.1014 1.6 108
  259.0848 1.3 87
  260.075 0.7 47
  260.0943 0.7 47
  260.1174 0.6 40
  261.102 2.7 182
  262.0988 3.8 256
  263.0789 0.9 60
  263.109 3 202
  264.0915 1.1 74
  264.113 1.9 128
  265.0835 0.7 47
  265.0969 1.2 80
  266.0919 1.2 80
  267.0854 0.5 33
  269.0937 0.5 33
  270.0993 1.5 101
  271.0866 1.5 101
  271.1092 0.8 54
  272.0948 1.9 128
  273.0981 2 134
  274.0989 1.8 121
  275.0793 1.4 94
  276.0878 1.8 121
  276.112 1.4 94
  277.0986 2.5 168
  278.097 1 67
  278.1274 0.6 40
  279.1021 1 67
  286.0956 1.2 80
  287.0794 0.7 47
  287.1023 1 67
  288.0881 0.8 54
  288.111 2.5 168
  289.0976 3.3 222
  290.0928 4.7 317
  291.1066 3.9 263
  292.0787 0.4 27
  292.1079 3.4 229
  293.1031 0.4 27
  294.0913 0.5 33
  299.0805 0.6 40
  299.1115 0.6 40
  300.0894 1.1 74
  301.0993 2.5 168
  302.0935 1.9 128
  303.0794 1.1 74
  303.1005 0.9 60
  304.0866 1 67
  304.1083 0.8 54
  305.0884 0.6 40
  305.1104 0.4 27
  306.1245 1.9 128
  307.1085 0.6 40
  308.1121 0.6 40
  312.1076 1 67
  314.0955 0.6 40
  314.1244 0.6 40
  315.0779 0.5 33
  315.1016 0.9 60
  316.0824 1.3 87
  316.1085 1.9 128
  317.0919 5.1 344
  318.0923 2.5 168
  319.1073 1.7 114
  320.1016 1 67
  327.0861 0.4 27
  327.1108 0.4 27
  328.0771 0.6 40
  329.092 2.5 168
  330.0997 0.5 33
  331.1052 1.2 80
  332.08 0.8 54
  332.1043 4.7 317
  333.0863 1.1 74
  333.1235 0.5 33
  334.118 2.1 141
  335.101 0.6 40
  335.1487 0.4 27
  338.0994 0.8 54
  340.1117 0.5 33
  342.0898 0.9 60
  343.1058 0.5 33
  344.1041 2.5 168
  345.0867 3.1 209
  346.0929 3.1 209
  347.101 2.3 155
  347.1395 0.5 33
  348.1094 0.8 54
  348.155 0.5 33
  350.1353 0.7 47
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  352.1062 0.4 27
  352.1431 1 67
  355.1097 0.8 54
  358.118 0.5 33
  359.1309 0.6 40
  360.0992 5.1 344
  361.1065 2.3 155
  362.1138 3.1 209
  363.1391 1 67
  365.1115 0.5 33
  366.1223 0.9 60
  366.1639 0.7 47
  368.1378 0.7 47
  370.0831 0.5 33
  372.0973 0.6 40
  376.1436 1.2 80
  380.1405 1.2 80
  381.1217 0.5 33
  382.1204 0.9 60
  385.1023 0.6 40
  386.116 0.5 33
  392.1374 0.7 47
  394.1195 0.8 54
  398.1176 1.5 101
  400.1256 0.4 27
  404.1362 0.7 47
  408.1057 0.5 33
  408.1312 0.4 27
  410.1214 0.5 33
  412.129 0.5 33
  418.118 0.5 33
  422.108 0.6 40
  424.1281 0.7 47
  432.1364 1.8 121
  435.12 2 134
  435.1446 0.5 33
  436.1341 1.9 128
  437.1363 0.7 47
  438.1489 0.7 47
  446.1508 0.5 33
  448.1281 0.8 54
  448.1635 1 67
  450.1459 1.5 101
  452.1672 0.6 40
  476.164 0.6 40
//