ACCESSION: MSBNK-BAFG-CSL23111014353
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-08fs-3904200000-55d001b888eb5007d656
PK$NUM_PEAK: 245
PK$PEAK: m/z int. rel.int.
  41.0382 1.5 38
  43.0171 3.1 79
  55.0528 1.4 36
  57.0328 0.9 23
  65.0373 1 25
  67.0532 5.7 146
  69.0323 2 51
  69.069 2.1 54
  71.048 0.6 15
  77.0373 2.9 74
  79.0534 4.1 105
  81.0688 4 102
  83.0485 1.2 30
  83.0845 0.4 10
  85.0637 1.3 33
  87.0432 0.8 20
  91.0533 8.1 208
  93.0686 8.9 229
  95.0484 6.8 175
  95.0844 23.8 612
  96.0885 0.4 10
  97.0277 1 25
  97.0636 4.1 105
  97.1005 0.5 12
  99.0799 0.6 15
  103.0529 1.2 30
  105.0688 10.5 270
  107.0492 0.9 23
  107.0851 16.9 435
  108.0556 1 25
  109.0638 9.7 249
  109.1 3.3 84
  111.0427 0.6 15
  111.0795 2.7 69
  113.059 0.8 20
  115.0536 1 25
  116.0615 0.5 12
  117.0688 2.8 72
  119.0845 7 180
  121.0639 4.3 110
  121.0998 4.9 126
  122.071 0.5 12
  123.0798 17.9 460
  123.1147 1.4 36
  125.0581 0.5 12
  125.0944 2.3 59
  128.061 1.1 28
  129.0695 1.1 28
  130.0771 2.3 59
  131.0849 2.3 59
  133.0644 2.6 66
  133.1004 6.5 167
  135.0796 9.6 247
  135.1155 3.3 84
  137.058 0.6 15
  137.0953 2.2 56
  137.1324 1.1 28
  139.0755 0.4 10
  139.1112 0.7 18
  141.0693 0.5 12
  142.0761 1.5 38
  143.0838 2.7 69
  144.0932 0.9 23
  145.0643 0.9 23
  145.1003 10.6 272
  146.0717 0.9 23
  147.0794 1.6 41
  147.1159 5.1 131
  148.087 0.6 15
  149.0582 0.5 12
  149.0951 2.2 56
  149.1307 0.7 18
  151.0748 10.6 272
  151.1116 1.7 43
  153.0903 1.8 46
  155.0853 1.2 30
  156.0928 0.9 23
  157.1002 3.1 79
  158.0716 0.6 15
  158.1077 1 25
  159.0797 1.4 36
  159.1165 2.5 64
  160.0865 1.1 28
  161.0953 5.4 139
  161.1322 1 25
  163.1119 18.5 476
  165.0699 0.5 12
  165.1265 0.6 15
  169.0992 0.6 15
  170.1078 1.2 30
  171.116 2 51
  172.0876 0.9 23
  172.1231 0.4 10
  173.0952 2.8 72
  173.1314 2.8 72
  174.102 0.4 10
  175.1118 3.5 90
  175.1473 1 25
  177.0901 1.7 43
  179.0856 0.8 20
  179.1062 1.6 41
  180.0926 0.6 15
  181.101 0.8 20
  183.116 0.9 23
  184.1222 0.7 18
  185.0969 1.2 30
  185.1324 2.5 64
  186.1044 0.7 18
  187.1114 0.5 12
  187.1486 0.5 12
  189.1281 0.6 15
  191.1062 2.8 72
  193.1 0.8 20
  195.1161 1.2 30
  197.1288 0.6 15
  199.1106 0.9 23
  199.1457 0.5 12
  201.1266 1.9 48
  203.1414 0.9 23
  208.1224 0.5 12
  209.0937 0.5 12
  209.1321 0.9 23
  211.1123 0.5 12
  213.1279 1.1 28
  221.1343 0.7 18
  223.1129 0.5 12
  231.1382 0.5 12
  237.1268 0.8 20
  246.1379 0.4 10
  248.1035 0.7 18
  249.0979 0.5 12
  276.0864 0.8 20
  277.0991 1.3 33
  279.1099 0.7 18
  290.0941 0.9 23
  291.1076 2.3 59
  292.1098 0.8 20
  301.1 1.2 30
  305.0911 1.4 36
  306.1234 1.1 28
  307.1062 0.4 10
  316.1088 1.1 28
  317.0945 0.9 23
  318.0929 0.7 18
  319.1118 2.8 72
  320.1025 1.1 28
  329.1 0.5 12
  331.1041 0.8 20
  332.1025 2 51
  333.0932 0.4 10
  334.1187 3.2 82
  335.0996 0.4 10
  335.1273 0.7 18
  344.1037 2.9 74
  345.089 1.8 46
  346.0962 5.9 151
  347.1036 14 360
  348.1096 6.2 159
  349.113 1.3 33
  357.1216 0.6 15
  358.1102 1.8 46
  359.1167 2 51
  360.1018 4.6 118
  360.1344 1 25
  361.1053 8 205
  362.115 38.8 999
  363.1214 5.3 136
  368.141 0.5 12
  369.14 0.8 20
  370.1213 0.6 15
  372.1007 2.2 56
  373.1097 1.3 33
  374.1117 0.4 10
  384.1496 0.5 12
  385.1021 0.4 10
  386.1146 0.5 12
  387.1269 0.8 20
  388.0937 0.9 23
  390.1155 1 25
  394.1542 0.4 10
  396.1369 0.5 12
  398.1173 1 25
  398.157 0.5 12
  399.1247 1.6 41
  400.1276 2.4 61
  401.1386 1.3 33
  410.1455 0.7 18
  411.1333 0.5 12
  411.1575 0.7 18
  412.1293 1.2 30
  413.1394 0.7 18
  414.1422 0.4 10
  422.1721 0.5 12
  424.1285 0.6 15
  425.1377 0.7 18
  426.1466 1.3 33
  427.1536 0.8 20
  432.1282 0.5 12
  432.1554 0.4 10
  433.1409 0.9 23
  434.1545 0.6 15
  436.1291 2 51
  438.1455 2.7 69
  439.156 2.2 56
  440.1693 0.7 18
  441.1707 0.6 15
  443.1598 0.5 12
  446.1517 1.6 41
  447.1589 0.5 12
  448.131 0.7 18
  448.1659 3.1 79
  449.1704 1.3 33
  450.1473 3.9 100
  450.1788 0.8 20
  451.1542 1.6 41
  452.1622 3.9 100
  453.1591 0.7 18
  454.1718 0.4 10
  456.1595 0.4 10
  462.1471 0.8 20
  463.1519 0.4 10
  463.1883 0.4 10
  464.1598 1.6 41
  464.1956 0.9 23
  465.1728 1.3 33
  466.1801 9.6 247
  467.1844 3.5 90
  468.1568 0.4 10
  468.1944 3.5 90
  478.1769 1.5 38
  480.1566 0.5 12
  480.1976 0.5 12
  482.1715 0.5 12
  490.1786 0.4 10
  492.1945 0.8 20
  494.174 2.8 72
  495.1829 2.7 69
  496.1887 2.2 56
  504.1924 0.6 15
  506.2085 0.8 20
  510.2022 0.5 12
  518.2104 0.6 15
  538.2025 1.1 28
  658.2916 0.9 23
  676.302 0.6 15
//