ACCESSION: MSBNK-BAFG-CSL23111014271
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-03e9-0019000000-a77724738668ca619da3
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  121.0625 1.7 12
  123.0797 1.7 12
  136.0733 1.3 9
  235.0782 1.4 10
  247.0808 1.4 10
  249.0867 3.4 25
  260.0906 1.9 14
  261.0886 2.1 16
  262.0684 1.5 11
  262.0933 3 22
  263.0695 3.9 29
  275.0765 2.3 17
  276.0848 14.3 109
  277.082 24.4 186
  278.0883 2.3 17
  286.0922 2.2 16
  287.0761 1.7 12
  288.0752 3.4 25
  288.1087 1.7 12
  289.0818 5.3 40
  290.0894 4.9 37
  291.0957 6.8 51
  292.1045 2.4 18
  293.0856 1.4 10
  300.0769 2 15
  301.083 2.9 22
  302.0903 1.7 12
  303.0951 1.8 13
  304.0709 3.6 27
  304.1032 12.8 97
  305.0808 9.6 73
  306.0837 15.7 120
  307.089 2.5 19
  308.0984 4.1 31
  314.0885 4.2 32
  315.0697 3.5 26
  316.0697 5.7 43
  316.1052 2.5 19
  317.0771 6.8 51
  318.0851 3.3 25
  319.0649 2 15
  319.1001 5 38
  320.1021 1.3 9
  329.0871 5.4 41
  330.084 34.8 265
  331.0668 5.4 41
  331.0898 3.1 23
  332.0734 2.8 21
  332.0986 36.1 275
  333.0824 15.4 117
  333.105 8.4 64
  334.0785 9.6 73
  334.1131 4.2 32
  342.0838 2.9 22
  343.067 2.9 22
  343.0924 3.4 25
  344.0716 5.5 42
  344.1011 2.6 19
  345.0815 13.8 105
  346.0805 5.7 43
  347.0986 56.3 430
  356.0955 2 15
  357.0798 1.4 10
  357.1012 2 15
  358.0793 11.5 87
  358.1127 1.7 12
  359.0859 54.8 418
  360.0937 130.7 999
  361.1007 15.2 116
  362.1093 18.6 142
  368.0983 1.5 11
  370.0788 1.4 10
  370.1096 1.8 13
  371.0974 3.6 27
  372.097 3.3 25
  373.0988 4.5 34
  374.11 5.7 43
  383.0944 1.7 12
  384.098 2.3 17
  384.1251 1.4 10
  385.1073 1.8 13
  386.0724 12 91
  387.0756 1.5 11
  388.0888 9.5 72
  395.1177 1.7 12
  396.1268 1.5 11
  397.1083 1.5 11
  398.1093 1.7 12
  409.1074 1.4 10
  410.1021 1.4 10
  410.142 1.9 14
  412.1281 2.2 16
  424.1274 1.3 9
  426.1395 2.3 17
  438.097 1.9 14
  440.1147 1.8 13
  452.1136 2 15
  454.1332 11.5 87
//