ACCESSION: MSBNK-BAFG-CSL23111014257
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 120 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$FOCUSED_ION: PRECURSOR_M/Z 784.3451
MS$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$SPLASH: splash10-06ur-0039000000-558efb8ac2e63888e47e
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
  59.0115 2.4 43
  108.0418 0.8 14
  121.0628 1.1 19
  123.0782 1 18
  136.0729 0.9 16
  155.0341 0.7 12
  156.0518 1.1 19
  171.0414 0.6 10
  224.0323 0.6 10
  232.0845 0.8 14
  233.0661 0.9 16
  233.0929 0.9 16
  234.0764 0.8 14
  235.0789 2.7 48
  241.0573 1.3 23
  244.0561 0.6 10
  246.073 0.9 16
  247.0852 2 36
  248.0805 1.6 28
  249.0683 1.2 21
  249.0868 4 72
  250.0941 2.6 46
  251.0416 0.6 10
  258.1009 1.3 23
  259.0833 1.9 34
  260.076 1.3 23
  260.0934 0.7 12
  261.0636 0.7 12
  261.0871 4.1 73
  262.0702 4.6 82
  262.0945 4.4 79
  263.0694 7.2 129
  267.0345 0.7 12
  271.0823 0.8 14
  272.0759 1 18
  273.0909 2 36
  274.0682 1.4 25
  275.0766 3.3 59
  276.0849 16.5 297
  277.0559 1.3 23
  277.0831 22.2 400
  278.0621 0.9 16
  278.0876 3.6 64
  279.0742 0.8 14
  280.0456 1.3 23
  284.0784 0.6 10
  285.0897 1.4 25
  286.0936 4.6 82
  287.074 3.1 55
  288.0729 3.6 64
  288.1084 1.7 30
  289.058 1 18
  289.0831 6.4 115
  290.0628 1.2 21
  290.0899 7.9 142
  291.0713 1.1 19
  291.0969 4.6 82
  292.0824 1 18
  292.1045 1.5 27
  293.0865 1.1 19
  298.092 1.2 21
  299.0788 1.3 23
  300.0751 2.7 48
  301.0523 0.9 16
  301.0876 4.3 77
  302.0643 1.2 21
  302.0875 3 54
  303.073 2.5 45
  303.0962 1.2 21
  304.0701 4 72
  304.1045 14.1 254
  305.0854 8.8 158
  306.0831 16.8 302
  307.0914 1.8 32
  308.0971 1.5 27
  312.0711 0.7 12
  313.0829 1.5 27
  314.0867 6 108
  315.0734 8 144
  316.069 10 180
  316.1049 1.3 23
  317.0754 7.6 137
  318.0847 4.3 77
  319.0636 1.8 32
  319.1015 7.4 133
  320.0969 1.6 28
  325.089 0.6 10
  326.0924 0.6 10
  327.0699 1.1 19
  328.0714 1.6 28
  328.1018 1.1 19
  329.0863 4.5 81
  330.0836 46.7 842
  331.0672 5.3 95
  331.0904 4.2 75
  332.0991 26.3 474
  333.084 11.3 203
  334.0771 6.9 124
  334.113 2.5 45
  340.0654 0.7 12
  341.0781 1 18
  342.08 2.4 43
  342.1225 0.7 12
  343.065 2.5 45
  343.0924 4.9 88
  344.0725 4.8 86
  344.0999 1.4 25
  345.0809 12.9 232
  346.0768 4 72
  346.093 1.2 21
  346.1122 1 18
  347.0987 19.2 346
  352.1011 0.8 14
  353.1108 1.1 19
  354.0839 1.1 19
  354.1131 0.8 14
  356.0997 2.2 39
  357.0806 0.8 14
  357.1125 0.8 14
  358.0767 11.7 210
  358.1137 1.8 32
  359.0866 22.5 405
  360.0591 0.7 12
  360.094 55.4 999
  361.1026 2.8 50
  362.1089 6.3 113
  364.0991 0.6 10
  364.1389 0.7 12
  367.0987 1.4 25
  367.1318 0.7 12
  368.096 0.6 10
  369.0811 1.5 27
  369.1105 0.8 14
  370.0783 1.5 27
  370.1127 2 36
  371.0967 2.7 48
  372.0926 3.2 57
  373.0983 1.9 34
  374.1046 1.3 23
  380.1013 1 18
  382.0857 0.6 10
  382.1127 0.8 14
  383.0966 0.7 12
  383.1179 1.6 28
  385.1109 1.3 23
  386.0739 4 72
  386.1094 0.8 14
  388.0883 2 36
  392.1005 0.7 12
  393.1059 0.7 12
  394.1134 0.9 16
  395.1197 1 18
  396.1003 0.6 10
  397.1076 1.2 21
  408.1031 1.2 21
  408.1279 0.9 16
  409.1059 2 36
  410.1087 2.1 37
  410.147 1 18
  421.1133 1 18
  423.118 1.4 25
  424.1221 0.9 16
  426.1044 0.6 10
  426.1392 0.7 12
  436.1225 1 18
  438.108 1.3 23
  439.1244 0.8 14
  440.1146 0.6 10
  452.1163 0.8 14
  454.1319 2.3 41
  454.1556 0.6 10
  464.1121 0.6 10
  466.1336 1 18
//