@prefix bfo: <http://purl.obolibrary.org/obo/BFO_> .
@prefix chebi: <http://purl.obolibrary.org/obo/CHEBI_> .
@prefix chemdcatap: <https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/> .
@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 ns1: <http://qudt.org/schema/qudt/> .
@prefix prov: <http://www.w3.org/ns/prov#> .
@prefix schema1: <http://schema.org/> .
@prefix sio: <http://semanticscience.org/resource/SIO_> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://search.nfdi4chem.de/dataset/msbnk-waters-wa002619> a dcat:Dataset ;
    dct:description "This MassBank record with Accession MSBNK-Waters-WA002619 contains the MS mass spectrum of Oxybutynin with the InChIkey XIQVNETUBQGFHX-UHFFFAOYSA-N." ;
    dct:identifier "msbnk-waters-wa002619" ;
    dct:subject <https://search.nfdi4chem.de/dataset/msbnk-waters-wa002619#sample> ;
    dct:title "Oxybutynin; LC-ESI-Q; MS; POS; 45 V" ;
    prov:wasGeneratedBy <https://search.nfdi4chem.de/dataset/msbnk-waters-wa002619#measurement> .

<msbnk-waters-wa002619> a chemdcatap:SubstanceSampleCharacterizationDataset ;
    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> ;
    prov:wasGeneratedBy <msbnk-waters-wa002619#measurement> .

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

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

<https://pubchem.ncbi.nlm.nih.gov/compound/4634> a chebi:23367 ;
    sio:000008 [ a cheminf:000042 ;
            dct:title "assigned IUPAC chemical formula" ;
            prov:value "C22H31NO3" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CCN(CC)CC#CCOC(=O)C(O)(C(C2)CCCC2)c(c1)cccc1" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3" ],
        [ a <http://purl.allotrope.org/ontologies/result#AFR_0002409> ;
            dct:title "assigned exact mass" ;
            ns1:hasQuantityKind <http://qudt.org/vocab/quantitykind/MolarMass> ;
            ns1:unit <https://qudt.org/vocab/unit/GM-PER-MOL> ;
            prov:value "357.23039"^^xsd:float ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "XIQVNETUBQGFHX-UHFFFAOYSA-N" ] .

<https://search.nfdi4chem.de/dataset/msbnk-waters-wa002619#measurement> a chmo:0000524,
        prov:Activity ;
    prov:used <https://search.nfdi4chem.de/dataset/msbnk-waters-wa002619#sample> .

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

<https://search.nfdi4chem.de/dataset/msbnk-waters-wa002619#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/4634> ;
    dct:title "evaluated sample" .