ACCESSION: MSBNK-BAFG-CSL23111014207
RECORD_TITLE: Rifaximin; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0002-1092000000-628f50f596fd70e45d15
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  43.0182 0.4 181
  67.0532 1 454
  77.039 0.9 408
  79.0535 0.5 227
  91.054 1 454
  93.0698 0.4 181
  95.0849 0.5 227
  105.0696 0.5 227
  205.0769 0.7 317
  219.0914 2.2 999
  220.1 1.2 544
  221.1087 0.4 181
  231.0919 0.6 272
  234.0784 0.4 181
  234.1144 0.5 227
  235.0946 0.5 227
  243.0927 0.9 408
  244.0992 0.8 363
  245.1078 1 454
  247.0867 2.1 953
  248.0958 1.5 681
  249.1027 2 908
  259.0889 0.5 227
  261.1026 0.7 317
  263.1133 0.8 363
  272.0924 0.8 363
  273.1022 0.5 227
  275.0787 0.9 408
  276.0901 1 454
  277.096 1.3 590
  283.088 0.5 227
  289.0962 0.6 272
  290.1032 0.5 227
  291.11 0.8 363
  300.0899 0.4 181
  301.098 1.5 681
  317.096 0.9 408
  319.1075 0.5 227
  329.0905 0.5 227
  346.0931 0.5 227
  347.1033 0.5 227
  360.1031 0.7 317
//