ACCESSION: MSBNK-BAFG-CSL23111014256
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0040-0098000000-1ad42583bc4e653b5395
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
  41.0013 0.5 38
  41.9968 0.7 53
  59.0114 1.2 92
  71.011 0.4 30
  155.0355 0.4 30
  156.0529 1.3 99
  169.0426 0.9 69
  171.044 0.6 46
  195.0534 0.8 61
  197.0323 0.5 38
  217.0759 0.5 38
  220.0617 0.8 61
  220.0808 0.5 38
  224.0359 0.4 30
  224.0827 0.5 38
  231.0854 1 76
  232.0614 0.9 69
  232.0828 1.1 84
  233.0691 0.9 69
  233.0859 1 76
  234.0746 0.8 61
  235.0442 0.6 46
  235.0829 2.1 161
  236.0405 0.5 38
  241.0553 0.4 30
  241.0678 0.5 38
  244.087 0.7 53
  245.0647 0.9 69
  246.0398 0.5 38
  246.0624 1 76
  246.0742 0.6 46
  247.0486 0.5 38
  247.0824 2 153
  248.078 2 153
  249.0871 2.5 192
  250.0326 0.4 30
  250.0935 1.1 84
  251.0443 0.5 38
  256.0863 0.5 38
  257.0692 0.7 53
  257.0872 0.6 46
  258.0735 0.7 53
  258.0994 2.1 161
  259.0772 3.6 276
  260.0813 2.4 184
  261.0638 1.5 115
  261.0903 2.3 176
  262.0705 2.5 192
  262.094 2.4 184
  263.07 3 230
  265.0563 0.5 38
  271.0853 0.4 30
  272.0783 1.8 138
  273.0618 0.6 46
  273.0842 0.5 38
  274.0605 0.8 61
  274.0915 0.8 61
  275.0774 2.2 169
  276.0785 4.5 345
  277.0839 4 307
  278.0885 2.1 161
  283.0863 0.5 38
  284.0753 0.7 53
  285.0778 1.6 122
  286.0536 1 76
  286.0672 0.4 30
  286.0953 4.2 322
  287.0732 4.2 322
  288.0451 0.4 30
  288.0743 3.4 261
  289.0554 0.6 46
  289.0808 1.9 146
  290.0886 1.9 146
  291.0952 0.7 53
  292.0564 0.6 46
  298.0661 0.7 53
  300.0763 1.7 130
  301.054 0.7 53
  301.0846 1.7 130
  302.0886 2.5 192
  303.0704 2.5 192
  304.0703 1.8 138
  304.1035 2.4 184
  305.0895 1.4 107
  306.082 2.3 176
  312.077 0.8 61
  313.0837 1.4 107
  314.0643 0.9 69
  314.0866 1.9 146
  315.0697 2.6 199
  316.0688 3.8 292
  317.0497 0.6 46
  317.08 1.6 122
  318.0865 1 76
  319.0609 0.9 69
  319.1007 0.5 38
  325.0836 0.9 69
  326.0922 0.5 38
  327.0706 0.5 38
  328.0715 1.7 130
  329.0747 2.1 161
  330.0826 13 999
  331.0695 3.2 245
  331.0928 0.8 61
  332.1005 1.7 130
  333.0835 0.7 53
  334.0804 1.3 99
  338.0895 0.7 53
  340.069 0.5 38
  340.0964 0.5 38
  341.0814 0.4 30
  341.1189 0.4 30
  342.0834 1.6 122
  343.0653 0.8 61
  343.0892 1.6 122
  344.0632 0.9 69
  345.0819 2.4 184
  346.0726 0.8 61
  347.0967 0.5 38
  350.089 0.5 38
  351.1048 0.4 30
  353.1096 0.9 69
  354.0812 0.4 30
  356.0631 1 76
  357.0789 0.9 69
  358.0745 2.2 169
  359.0838 1.3 99
  360.09 2.6 199
  364.1211 0.9 69
  366.0814 0.6 46
  368.0604 0.5 38
  368.0941 0.5 38
  370.0779 0.6 46
  379.0922 0.9 69
  381.0909 0.8 61
  382.0969 0.5 38
  382.1158 0.4 30
  386.0762 0.5 38
  403.1009 0.5 38
  404.099 0.5 38
  421.103 0.4 30
  436.1054 0.6 46
//