Dataset

Rifaximin; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU117910 contains the MS2 mass spectrum of Rifaximin with the InChIkey NZCRJKRKKOLAOJ-XRCRFVBUSA-N.

Chemical Information

molecular Image
InChI 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)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1
SMILES C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)/C
InChI Key NZCRJKRKKOLAOJ-XRCRFVBUSA-N
Molecular Formula C43H51N3O11
Exact Mass 785.352 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU117910
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MetadataPublished 2016-02-25
Related Molecule
  • [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01220 drugbank
    CHEBI:75246 chebi
    RXM rcsb_pdb
    CHEMBL1617 chembl
    124066 surechembl
    29353570 surechembl
    101307877 pubchem
    46783403 pubchem
    6436173 pubchem
    72698618 pubchem
    L36O5T016N fdasrs
    PD013918 probes_and_drugs
    ZEFMUU CCDC
    RXM - Ideal conformer pdbe
    50347620 bindingdb
    The data in this table is sourced from UniChem at EBI.