ACCESSION: MSBNK-BAFG-CSL23111014197
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 POSITIVE
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 808.3416
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00kb-2095000000-c72d8ced2f2953496200
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  43.0181 0.6 285
  67.0541 0.9 428
  77.0387 0.9 428
  79.0538 0.7 333
  91.054 0.8 380
  93.0699 0.4 190
  95.0852 1 475
  105.0689 0.7 333
  205.0767 0.7 333
  219.0923 1.4 666
  220.0997 1.2 570
  221.106 0.6 285
  231.0902 0.5 237
  235.0856 0.5 237
  243.0945 0.5 237
  244.1003 0.8 380
  245.1061 1.1 523
  247.0857 1.2 570
  248.0969 2.1 999
  249.1024 1.5 713
  255.0938 0.5 237
  259.0861 0.7 333
  261.106 0.4 190
  263.1164 0.8 380
  272.0961 0.8 380
  273.1041 1.1 523
  275.0821 0.7 333
  276.0888 0.7 333
  277.0952 2 951
  289.1041 0.4 190
  291.0769 0.5 237
  291.1146 1.5 713
  300.0903 0.8 380
  301.0964 1.3 618
  302.1038 0.4 190
  304.0834 0.5 237
  305.0969 0.5 237
  317.0909 0.9 428
  319.1088 1.9 903
  329.0938 1.1 523
  332.0798 0.7 333
  332.1039 0.5 237
  345.0883 1.1 523
  346.0938 0.8 380
  347.1022 1 475
  354.0835 1.1 523
  362.1132 0.7 333
  382.0812 0.7 333
//
