ACCESSION: MSBNK-BAFG-CSL23111014195
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 POSITIVE
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 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: splash10-002b-2098000000-20cfb00bdf5682cd5024
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  43.0179 0.6 176
  67.0544 1 293
  69.0694 0.6 176
  79.0551 0.7 205
  81.0692 0.6 176
  91.0535 1 293
  93.0687 0.9 264
  95.0859 1.5 440
  105.0692 0.9 264
  107.0854 0.6 176
  123.0805 0.5 146
  219.0931 1.3 381
  220.1004 0.7 205
  235.0869 0.5 146
  244.1028 0.4 117
  245.1072 1.1 323
  247.088 0.4 117
  248.0954 2.4 705
  249.1035 2.6 763
  263.1165 1.3 381
  264.0901 0.8 235
  273.1039 1.4 411
  276.0884 1.7 499
  277.0982 3.1 910
  289.0996 0.7 205
  290.0961 0.6 176
  291.1126 3.4 999
  300.0897 0.4 117
  301.0977 2 587
  302.0916 0.5 146
  304.0819 0.6 176
  305.0926 0.7 205
  317.0942 1.2 352
  319.1096 2.3 675
  329.0915 1.8 528
  332.0787 1.4 411
  345.0895 0.7 205
  346.0962 1.1 323
  347.1046 2.7 793
  354.0862 0.7 205
  360.0963 0.5 146
  362.1165 1.2 352
  369.0917 0.5 146
  369.1233 0.5 146
  382.0807 2.2 646
  383.0905 0.8 235
  450.1444 0.7 205
//
