@prefix chebi: <http://purl.obolibrary.org/obo/CHEBI_> .
@prefix cheminf: <http://semanticscience.org/resource/CHEMINF_> .
@prefix chmo: <http://purl.obolibrary.org/obo/CHMO_> .
@prefix dcat: <http://www.w3.org/ns/dcat#> .
@prefix dct: <http://purl.org/dc/terms/> .
@prefix foaf: <http://xmlns.com/foaf/0.1/> .
@prefix prov: <http://www.w3.org/ns/prov#> .
@prefix schema1: <http://schema.org/> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://search.nfdi4chem.de/dataset/msbnk-athens_univ-au117909> a dcat:Dataset ;
    dct:conformsTo [ a dct:Standard ] ;
    dct:creator [ a foaf:Agent ;
            foaf:name "NA" ] ;
    dct:description "This MassBank record with Accession MSBNK-Athens_Univ-AU117909 contains the MS2 mass spectrum of Rifaximin with the InChIkey NZCRJKRKKOLAOJ-XRCRFVBUSA-N." ;
    dct:identifier "msbnk-athens_univ-au117909" ;
    dct:issued "2024-01-11"^^xsd:date ;
    dct:modified "2025-07-14"^^xsd:date ;
    dct:subject <https://search.nfdi4chem.de/dataset/msbnk-athens_univ-au117909#sample> ;
    dct:title "Rifaximin; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+" ;
    dcat:landingPage <https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU117909> ;
    prov:wasGeneratedBy <https://search.nfdi4chem.de/dataset/msbnk-athens_univ-au117909#analysis> .

<msbnk-athens_univ-au117909> dct:conformsTo [ a dct:Standard ;
            dct:identifier <https://docs.nmrxiv.org/submission-guides/data-model/spectra.html> ] ;
    dct:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dct:publisher <https://search.nfdi4chem.de/organization/156e8074-ae7b-4094-83cb-afb3529824c4> .

<msbnk-athens_univ-au117909#sample> a chebi:59999,
        prov:Entity ;
    dct:hasPart <msbnk-athens_univ-au117909#sample_compound> ;
    dct:title "evaluated sample" .

<http://id.loc.gov/vocabulary/iso639-1/en> a dct:LinguisticSystem .

<http://purl.allotrope.org/ontologies/process#AFP_0003618> a schema1:DefinedTerm ;
    schema1:name "peak identification" .

chmo:0000524 a schema1:DefinedTerm ;
    schema1:name "liquid chromatography-mass spectrometry" .

chmo:0000800 a schema1:DefinedTerm ;
    schema1:name "spectrum" .

<https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU117909> a foaf:Document .

<https://search.nfdi4chem.de/dataset/msbnk-athens_univ-au117909#analysis> a <http://purl.allotrope.org/ontologies/process#AFP_0003618>,
        prov:Activity ;
    prov:used <https://search.nfdi4chem.de/dataset/msbnk-athens_univ-au117909#spectrum> .

<https://search.nfdi4chem.de/dataset/msbnk-athens_univ-au117909#measurement> a chmo:0000524,
        prov:Activity .

<https://search.nfdi4chem.de/dataset/msbnk-athens_univ-au117909#sample> a prov:Entity ;
    dct:relation [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "NZCRJKRKKOLAOJ-XRCRFVBUSA-N" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "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" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "NZCRJKRKKOLAOJ-XRCRFVBUSA-N" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "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" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "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" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C43H51N3O11" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "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" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C43H51N3O11" ] ;
    dct:title "evaluated sample" .

<https://search.nfdi4chem.de/dataset/msbnk-athens_univ-au117909#spectrum> a chmo:0000800,
        prov:Entity ;
    prov:wasGeneratedBy <https://search.nfdi4chem.de/dataset/msbnk-athens_univ-au117909#measurement> .

<https://search.nfdi4chem.de/organization/156e8074-ae7b-4094-83cb-afb3529824c4> a foaf:Organization ;
    foaf:name "MassBank" .

cheminf:000018 a schema1:DefinedTerm ;
    schema1:name "SMILES" .

cheminf:000037 a schema1:DefinedTerm ;
    schema1:name "IUPACChemicalFormula" .

cheminf:000059 a schema1:DefinedTerm ;
    schema1:name "InChiKey" .

cheminf:000113 a schema1:DefinedTerm ;
    schema1:name "InChi" .