ACCESSION: MSBNK-BAFG-CSL23111014362
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-03dj-2903200000-0446bed349e74a826b92
PK$NUM_PEAK: 254
PK$PEAK: m/z int. rel.int.
  39.0221 0.4 9
  41.0379 0.9 22
  43.017 2.3 57
  55.0528 1 24
  57.0323 0.4 9
  65.0376 0.6 14
  67.0532 4.5 112
  69.0326 1.6 39
  69.0683 1.7 42
  71.0485 0.5 12
  77.0372 2.7 67
  79.053 3.1 77
  81.0688 3.4 84
  83.0482 1.1 27
  83.0839 0.8 19
  85.0265 0.6 14
  85.0637 1 24
  87.0429 0.6 14
  91.0527 6.4 159
  93.0686 7.3 182
  95.0481 5.2 129
  95.0655 0.5 12
  95.0844 19.7 492
  97.0263 0.9 22
  97.0633 3.4 84
  97.0999 0.5 12
  99.0432 0.6 14
  103.0528 1 24
  105.0684 9.2 229
  107.0482 0.7 17
  107.0842 14.6 364
  108.0552 1.2 29
  109.0635 10.4 259
  109.0997 3.4 84
  111.0437 0.5 12
  111.0794 3.8 94
  113.0585 1.1 27
  115.0524 1.3 32
  117.0685 2.4 59
  119.0588 0.4 9
  119.0846 6.8 169
  121.0641 4.9 122
  121.0999 4.8 119
  122.072 0.5 12
  123.0793 19.9 497
  123.1149 1.5 37
  125.0594 0.5 12
  125.0943 3.5 87
  128.0612 0.9 22
  129.0692 0.7 17
  130.0763 1.8 44
  131.0839 2.6 64
  133.0628 2.7 67
  133.0995 6.8 169
  135.0791 9.7 242
  135.1149 4 99
  137.058 0.9 22
  137.0951 2.7 67
  137.1305 0.9 22
  139.0748 0.6 14
  139.1106 0.5 12
  141.0894 0.7 17
  142.0771 1.2 29
  143.0835 2.6 64
  144.0923 0.5 12
  145.0628 1.3 32
  145.1002 10.9 272
  147.0783 3 74
  147.116 6.1 152
  148.0871 0.5 12
  149.0603 0.5 12
  149.095 2.9 72
  149.1307 0.8 19
  151.074 17.6 439
  151.1109 1.8 44
  153.0895 3.1 77
  155.084 1.5 37
  156.0908 1.2 29
  157.1004 4.3 107
  158.0706 0.6 14
  158.1067 0.7 17
  159.0782 1.2 29
  159.1161 3.2 79
  160.0854 0.8 19
  161.0951 6.4 159
  161.1307 1.4 34
  163.1107 19.1 477
  165.1262 1.4 34
  169.1004 0.6 14
  170.1076 1.7 42
  171.0805 0.7 17
  171.1153 2 49
  172.0886 0.4 9
  173.0947 4.6 114
  173.1307 3.4 84
  174.1052 0.5 12
  175.1114 3.7 92
  175.1468 1.3 32
  177.0897 1.5 37
  177.1262 0.9 22
  179.1056 2 49
  181.1208 1.2 29
  183.1159 1.5 37
  185.0943 1.2 29
  185.1315 2.2 54
  186.102 1.1 27
  186.138 0.4 9
  187.1113 0.8 19
  187.1484 0.6 14
  189.0889 0.7 17
  189.1267 1.2 29
  191.1061 4.4 109
  193.0998 0.6 14
  193.1217 0.5 12
  194.106 0.7 17
  195.0788 0.4 9
  195.1169 1.4 34
  197.1317 1 24
  198.1011 0.5 12
  199.1106 0.7 17
  199.1478 0.8 19
  201.1281 2.2 54
  203.1418 1.5 37
  207.1153 0.5 12
  209.0979 0.5 12
  209.1327 1.2 29
  211.1117 0.5 12
  211.1453 1 24
  213.126 1.9 47
  215.1092 0.4 9
  217.1218 0.6 14
  219.1363 0.6 14
  221.1287 0.6 14
  223.1103 0.6 14
  223.1432 0.5 12
  225.1631 0.4 9
  227.1446 0.5 12
  231.1166 0.5 12
  231.1377 1.3 32
  235.1477 0.7 17
  237.1253 0.4 9
  237.162 0.5 12
  249.1241 0.5 12
  251.1797 0.5 12
  279.1721 0.8 19
  290.0917 0.4 9
  291.1099 1.2 29
  292.1104 0.8 19
  297.1822 0.5 12
  302.1048 0.4 9
  316.1111 0.5 12
  318.0932 0.5 12
  319.1071 1.1 27
  320.1186 0.6 14
  332.1034 0.6 14
  333.0881 0.4 9
  334.1179 1.9 47
  343.1122 0.4 9
  344.104 0.5 12
  345.0859 0.8 19
  345.1216 0.5 12
  346.0954 4.4 109
  347.1025 14.1 352
  348.1102 4.7 117
  349.1165 0.6 14
  357.0967 0.5 12
  357.13 0.5 12
  359.1143 1 24
  360.0987 5.2 129
  361.1055 10.7 267
  362.115 40 999
  363.1214 5.1 127
  371.1027 0.6 14
  372.0984 0.9 22
  373.1146 1.3 32
  374.1144 0.6 14
  385.1085 0.7 17
  387.1418 0.7 17
  388.0945 1.1 27
  389.1054 0.5 12
  390.1103 0.9 22
  398.1151 0.7 17
  399.1196 1.4 34
  400.1301 1.6 39
  401.1372 1.4 34
  404.1172 0.5 12
  405.1305 0.4 9
  406.1432 0.7 17
  412.1312 0.8 19
  413.1389 1.4 34
  414.1484 0.7 17
  418.1512 0.5 12
  422.1518 0.9 22
  424.1283 0.6 14
  425.1382 0.9 22
  426.1424 1.7 42
  427.1541 0.9 22
  432.131 0.4 9
  436.13 1.6 39
  437.1373 1 24
  438.1455 1.9 47
  439.1557 2 49
  440.1634 0.8 19
  443.149 0.6 14
  446.1513 1.7 42
  447.1572 0.4 9
  448.166 2.2 54
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  451.1536 1.6 39
  452.1614 2.5 62
  453.1629 0.5 12
  454.1422 0.4 9
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  460.1666 0.8 19
  462.145 0.6 14
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  467.1831 3.2 79
  468.1919 3.4 84
  476.1621 0.8 19
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  479.1851 0.7 17
  480.156 0.7 17
  480.1958 0.6 14
  482.2096 0.5 12
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  492.1896 0.6 14
  494.1754 2.9 72
  495.1794 5 124
  496.1851 2.9 72
  506.2066 1.2 29
  507.21 0.5 12
  509.1947 0.9 22
  510.2045 0.8 19
  512.1832 0.5 12
  518.209 0.5 12
  524.2146 1.1 27
  538.1968 1.4 34
  552.2118 0.7 17
  554.2416 0.7 17
  604.2787 0.8 19
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  640.2883 0.8 19
  658.2905 2.1 52
  676.3037 2.4 59
  682.3098 0.8 19
  690.3274 0.9 22
  708.3164 0.6 14
  718.3125 1.3 32
  736.326 1.5 37
//