ACCESSION: MSBNK-BAFG-CSL23111014264
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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 784.3451
MS$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$SPLASH: splash10-003r-0069000000-2259a8062013d327754c
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
  41.002 0.5 22
  41.9972 0.8 35
  59.0113 1.1 49
  71.0109 0.4 17
  107.0531 0.4 17
  108.0439 0.6 26
  121.0627 0.7 31
  155.0328 0.5 22
  156.0535 1.7 75
  169.0492 0.8 35
  171.0299 0.6 26
  193.0742 0.7 31
  195.0494 0.5 22
  205.0682 0.5 22
  217.0726 0.5 22
  219.0561 0.5 22
  219.0751 0.4 17
  231.0887 0.8 35
  232.0609 0.7 31
  232.0841 0.5 22
  233.0662 1.2 53
  233.0792 0.4 17
  233.0977 0.6 26
  234.0763 1.1 49
  235.0692 0.7 31
  235.0809 0.9 40
  236.0513 0.6 26
  241.057 1 44
  244.0797 0.7 31
  245.0665 1.4 62
  246.0775 0.6 26
  247.0803 2.3 102
  248.0784 0.6 26
  249.0646 0.9 40
  249.0869 2.6 115
  250.0595 0.5 22
  250.0942 1.8 80
  252.022 0.5 22
  252.0427 0.4 17
  256.0873 0.5 22
  257.0893 0.8 35
  258.0745 0.6 26
  258.0976 1.8 80
  259.082 3.1 138
  260.0801 2 89
  261.0613 1.4 62
  261.087 1.9 84
  262.0699 4.1 182
  262.093 3.7 165
  263.0648 2 89
  263.0816 0.8 35
  265.0516 0.5 22
  267.0343 0.5 22
  271.0699 0.7 31
  272.0805 1.9 84
  273.0606 0.8 35
  273.0873 1.4 62
  274.066 1.4 62
  274.0901 1 44
  275.0783 2.8 124
  276.078 8 356
  276.114 0.6 26
  277.081 7.6 338
  278.0513 0.6 26
  278.0911 3.4 151
  279.071 1.3 57
  280.0544 0.7 31
  283.0857 0.7 31
  284.0811 1 44
  285.0862 2 89
  286.0667 1 44
  286.0943 3.6 160
  287.0746 3.5 156
  288.0723 4.1 182
  288.1084 0.9 40
  289.053 0.5 22
  289.081 3.4 151
  290.0585 1 44
  290.0877 2.7 120
  291.0984 1.7 75
  292.0995 0.5 22
  293.0525 0.6 26
  298.0888 0.8 35
  299.0385 0.4 17
  299.0758 1.4 62
  299.0986 0.4 17
  300.0706 2.8 124
  301.0552 0.8 35
  301.0875 2.5 111
  302.0618 1.1 49
  302.0896 2.5 111
  303.0707 2.1 93
  304.068 3.1 138
  304.1054 4.7 209
  305.0849 2.1 93
  306.0834 7.3 325
  306.1025 0.6 26
  312.0805 0.4 17
  313.0774 0.9 40
  314.0619 1.3 57
  314.0911 2.7 120
  315.072 3.2 142
  315.0927 0.8 35
  316.0676 5 222
  317.0535 0.9 40
  317.08 3 133
  318.081 0.4 17
  319.0677 0.8 35
  319.1006 1.6 71
  327.0637 0.6 26
  327.0989 0.5 22
  328.0708 2.8 124
  329.0773 3.5 156
  330.0833 22.4 999
  331.0663 4.5 200
  332.0708 0.6 26
  332.0978 3.8 169
  333.0815 1.7 75
  333.0997 0.5 22
  334.0765 2 89
  340.1008 0.4 17
  341.0802 1.2 53
  342.084 1.4 62
  343.0666 1.1 49
  343.092 1.8 80
  344.0587 1.9 84
  344.074 0.6 26
  344.0941 0.4 17
  345.0817 6.7 298
  346.0798 1.9 84
  347.0985 1.6 71
  350.0877 0.5 22
  352.1072 0.8 35
  353.1351 0.7 31
  354.08 0.6 26
  356.0628 0.6 26
  357.0763 1 44
  358.0772 4.8 214
  359.0851 3.5 156
  360.0939 5.1 227
  362.1138 0.9 40
  365.0862 0.7 31
  370.08 1.3 57
  371.1085 0.5 22
  378.1213 0.5 22
  379.0883 0.5 22
  380.0999 0.9 40
  382.1129 0.9 40
  383.0978 0.7 31
  384.1094 0.6 26
  386.0766 0.6 26
  392.0966 0.7 31
  393.1099 0.5 22
  394.1097 0.5 22
  396.0941 0.5 22
  408.1036 0.4 17
  409.1085 0.9 40
  410.1046 1.7 75
  420.0872 0.5 22
  421.1138 0.6 26
  422.1062 1.1 49
//