ACCESSION: MSBNK-BAFG-CSL23111014262
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-08gj-0029000000-f9ddcf6b7683288be3e7
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  59.0112 1.4 15
  121.0628 1 11
  123.08 1.4 15
  156.0544 0.9 10
  233.0978 1.3 14
  235.0743 2.8 31
  241.0569 1.2 13
  248.0785 1.6 17
  249.0885 3.5 39
  250.0946 2.7 30
  258.1003 1 11
  259.0845 1.7 19
  261.0886 4.2 47
  262.0719 2.9 32
  262.0948 3.5 39
  263.0713 5.9 66
  272.0826 1.4 15
  273.0912 1.6 17
  274.0674 1.3 14
  275.0788 3.8 42
  276.0864 16.5 185
  277.0824 24.7 277
  278.0892 4.3 48
  279.0751 1.4 15
  286.0939 3 33
  287.0788 2.3 25
  288.0747 4.7 52
  288.1092 2.3 25
  289.0816 6 67
  289.0933 2.7 30
  290.0644 1.7 19
  290.0894 8.7 97
  291.0683 1.5 16
  291.0986 6.6 74
  292.082 1.2 13
  292.1052 1.4 15
  299.0805 1.7 19
  300.0775 1.9 21
  301.0861 4.5 50
  302.09 2.9 32
  303.0715 2.8 31
  303.0973 1.9 21
  304.0732 3.7 41
  304.1042 14 157
  305.0837 9.3 104
  306.0838 18.3 205
  307.0891 2 22
  308.1001 3.1 34
  313.0803 2.3 25
  314.0634 1 11
  314.0886 5.1 57
  315.074 4.7 52
  315.096 1.5 16
  316.0704 9.1 102
  316.1058 1.6 17
  317.0766 8.8 98
  318.088 2.6 29
  319.0664 1.4 15
  319.1015 6 67
  320.0987 1.3 14
  326.0902 0.9 10
  328.0785 2 22
  328.0999 1.1 12
  329.0866 4.2 47
  330.0846 42.6 478
  331.0676 6.2 69
  331.0931 2.7 30
  332.0762 2.1 23
  332.0997 29.2 327
  333.0844 12.2 136
  333.1073 5.5 61
  334.0782 9.1 102
  334.1129 2.7 30
  340.1074 1.2 13
  341.0817 0.9 10
  342.0819 3.2 35
  343.0688 4 44
  343.0917 4.2 47
  344.0707 3.2 35
  344.1004 2.7 30
  345.084 14.3 160
  346.0805 6.5 72
  347.0993 32.5 364
  356.1031 2.8 31
  357.0826 1.5 16
  358.078 12.7 142
  358.11 1.3 14
  359.0863 39.3 441
  360.0577 1.3 14
  360.095 89 999
  361.1014 6.8 76
  362.1083 12.1 135
  369.1075 1.3 14
  370.0815 1.6 17
  370.1145 1.2 13
  371.096 3.3 37
  372.0926 2.1 23
  373.1039 2.5 28
  374.1088 3.6 40
  381.1125 1 11
  383.096 1 11
  383.1221 1 11
  385.1105 1.4 15
  386.0717 5.8 65
  388.0863 5.1 57
  393.1087 1.3 14
  394.1116 1.6 17
  395.0938 1 11
  396.126 1.9 21
  398.105 1.7 19
  402.1001 1.2 13
  408.1268 1.1 12
  409.1059 1.7 19
  410.105 1.5 16
  410.1438 1.2 13
  411.1269 1.7 19
  412.1193 1.6 17
  422.1102 1.2 13
  423.1253 0.9 10
  424.1217 1.2 13
  426.1345 0.9 10
  436.1219 1.2 13
  438.1052 1.4 15
  438.1316 1.4 15
  452.1194 1 11
  454.1317 4.7 52
//