ACCESSION: MSBNK-BAFG-CSL23111014270
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-001i-0049000000-95708280383825ad93ea
PK$NUM_PEAK: 184
PK$PEAK: m/z int. rel.int.
  41.9967 0.8 18
  59.0111 1.7 39
  107.0471 0.5 11
  108.0435 0.7 16
  121.0638 0.7 16
  155.0338 0.4 9
  156.0513 1.7 39
  169.0338 0.6 14
  171.0396 0.5 11
  193.0691 0.5 11
  197.0352 0.7 16
  205.0743 0.5 11
  217.0692 0.5 11
  223.0532 0.4 9
  223.0838 0.5 11
  231.0868 0.6 14
  233.0662 1.2 28
  233.093 0.4 9
  234.0683 0.7 16
  235.0789 2.6 60
  236.0858 0.5 11
  241.0565 1.1 25
  244.0863 0.5 11
  245.0695 0.6 14
  246.0734 1.2 28
  246.0989 0.5 11
  247.0835 2.2 51
  248.0837 2 46
  249.0616 0.7 16
  249.0875 4.1 95
  250.092 2.1 49
  251.0364 0.5 11
  257.0831 0.4 9
  258.069 0.6 14
  258.1011 1.3 30
  259.0692 0.7 16
  259.0831 1.9 44
  260.0775 2.1 49
  260.1084 0.5 11
  261.0625 1.2 28
  261.0899 3.7 86
  262.0721 4.8 112
  262.0951 5.4 126
  263.0667 4.4 102
  267.0351 0.5 11
  271.0748 1.3 30
  272.0532 0.7 16
  272.0813 1.9 44
  273.0606 0.7 16
  273.0849 1.1 25
  273.0983 0.5 11
  274.0668 0.9 21
  274.0949 1.2 28
  275.0774 3.3 77
  275.1013 0.4 9
  276.0846 11.5 269
  276.1095 0.8 18
  277.0818 13.3 311
  278.0664 1.2 28
  278.0886 4.9 114
  279.0738 2.1 49
  284.0788 0.7 16
  285.0854 1.9 44
  286.0683 0.8 18
  286.0942 6.3 147
  287.0728 3.4 79
  288.0733 4.7 109
  288.1095 0.9 21
  289.0581 0.7 16
  289.0834 5.2 121
  290.0642 1 23
  290.0889 6.9 161
  291.0733 1.3 30
  291.0951 1.9 44
  292.0745 0.8 18
  292.1015 1.3 30
  293.0505 0.8 18
  293.0855 0.5 11
  298.0692 0.4 9
  299.0737 0.6 14
  300.0739 2.9 67
  301.0503 0.9 21
  301.0761 0.9 21
  301.0901 3.5 81
  302.0882 3.8 88
  303.0698 2.4 56
  303.0939 2.2 51
  304.0723 3.9 91
  304.1036 10.4 243
  305.0512 0.5 11
  305.0878 6.8 159
  306.0845 11 257
  307.0914 0.5 11
  308.0732 0.5 11
  308.0978 0.7 16
  312.0716 0.5 11
  313.08 1.6 37
  314.06 0.9 21
  314.0876 5.7 133
  315.0719 6.7 156
  316.0705 7.3 170
  317.053 0.5 11
  317.0794 4.4 102
  318.0878 2.4 56
  319.0621 1.3 30
  319.1032 3.1 72
  320.071 0.6 14
  326.0984 0.5 11
  328.0724 1.9 44
  328.1079 0.5 11
  329.0853 4.1 95
  330.0545 0.6 14
  330.0822 42.7 999
  331.0691 7.3 170
  332.0989 11.9 278
  333.0823 5.5 128
  333.1023 0.6 14
  334.0778 3.6 84
  334.1108 1.5 35
  338.0959 0.8 18
  340.0675 0.4 9
  340.1097 0.8 18
  341.0818 0.9 21
  341.1082 0.6 14
  342.0827 1.7 39
  343.0651 1.7 39
  343.0914 4.8 112
  344.0705 3.2 74
  344.1045 0.7 16
  345.0812 9.5 222
  346.0772 3.3 77
  346.1143 0.4 9
  347.0976 5.6 131
  351.1116 0.5 11
  353.1072 0.5 11
  354.081 1 23
  356.0963 0.6 14
  357.0684 0.8 18
  358.0777 6.6 154
  359.0845 12.6 294
  360.0563 0.8 18
  360.0922 17.8 416
  361.0969 1.1 25
  362.1087 1.8 42
  364.1471 0.6 14
  365.1115 0.6 14
  366.0911 1 23
  366.1223 0.7 16
  367.1064 0.5 11
  368.0999 0.6 14
  369.0879 0.9 21
  370.0758 0.9 21
  371.1007 1.7 39
  372.091 1.9 44
  373.099 0.7 16
  374.1089 0.6 14
  378.1225 0.6 14
  380.1009 0.6 14
  381.1136 2 46
  382.1098 0.5 11
  383.0998 0.7 16
  384.0966 1.1 25
  384.1253 0.4 9
  385.1067 0.8 18
  386.072 1.9 44
  386.1125 0.7 16
  388.0873 0.7 16
  393.1088 0.7 16
  395.1211 0.8 18
  396.0946 0.9 21
  397.1139 0.7 16
  398.1083 0.9 21
  408.1001 1.2 28
  409.112 0.7 16
  410.1099 0.8 18
  411.1257 1 23
  420.0937 1 23
  421.111 0.8 18
  422.1556 0.9 21
  424.1197 0.9 21
  436.1302 0.5 11
  438.1001 0.8 18
  452.1146 0.5 11
  454.1294 0.7 16
//