@prefix adms: <http://www.w3.org/ns/adms#> .
@prefix bfo: <http://purl.obolibrary.org/obo/BFO_> .
@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 dcatap: <http://data.europa.eu/r5r/> .
@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 skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://search.nfdi4chem.de/dataset/msbnk-waters-wa000842> a dcat:Dataset ;
    dcatap:applicableLegislation <https://creativecommons.org/licenses/by-nc/4.0> ;
    dct:conformsTo [ a dct:Standard ;
            dct:description "https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/" ;
            dct:title "ChemDCAT-AP" ] ;
    dct:description "This MassBank record with Accession MSBNK-Waters-WA000842 contains the MS mass spectrum of Disopyramide with the InChIkey UVTNFZQICZKOEM-UHFFFAOYSA-N." ;
    dct:identifier "https://search.nfdi4chem.de/dataset/msbnk-waters-wa000842" ;
    dct:issued "2024-01-11"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2025-07-15"^^xsd:date ;
    dct:publisher [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "http://purl.org/adms/publishertype/Academia-ScientificOrganisation" ;
                    skos:prefLabel "Academia/Scientific organisation" ] ;
            foaf:name "MassBank" ] ;
    dct:subject <https://search.nfdi4chem.de/dataset/msbnk-waters-wa000842#sample> ;
    dct:title "Disopyramide; LC-ESI-Q; MS; POS; 15 V" ;
    adms:identifier [ a adms:Identifier ;
            dct:description "The id of this dataset within the NFDI4Chem Search Service (https://search.nfdi4chem.de/)" ;
            dct:title "Search Service ID" ;
            skos:notation "https://search.nfdi4chem.de/dataset/msbnk-waters-wa000842" ] ;
    dcat:landingPage <https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000842> ;
    prov:wasGeneratedBy <https://search.nfdi4chem.de/dataset/msbnk-waters-wa000842#measurement> .

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

<https://creativecommons.org/licenses/by-nc/4.0> a <http://data.europa.eu/eli/ontology#LegalResource> ;
    dct:title "Attribution-NonCommercial 4.0 International (CC BY-NC 4.0)" .

<https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000842> a foaf:Document .

<https://pubchem.ncbi.nlm.nih.gov/compound/3114> a chebi:23367 ;
    sio:000008 [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "UVTNFZQICZKOEM-UHFFFAOYSA-N" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CC(C)N(C(C)C)CCC(C(N)=O)(c(c2)cccc2)c(c1)nccc1" ],
        [ 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 "339.23106"^^xsd:float ],
        [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C21H29N3O" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)" ] .

<https://search.nfdi4chem.de/dataset/msbnk-waters-wa000842#measurement> a chmo:0000524,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://search.nfdi4chem.de/dataset/msbnk-waters-wa000842#sample> .

<https://search.nfdi4chem.de/dataset/msbnk-waters-wa000842#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/3114> ;
    dct:title "evaluated sample" .