@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://doi.org/10.14272/JIGNGCLNWAMKPG-UHFFFAOYSA-N/CHMO0000470> a dcat:Dataset,
        chemdcatap:SubstanceSampleCharacterizationDataset ;
    dct:conformsTo [ a dct:Standard ;
            dct:identifier <https://docs.nmrxiv.org/submission-guides/data-model/spectra.html> ] ;
    dct:description """dataset for mass spectrometry (MS)

""" ;
    dct:identifier "https://doi.org/10.14272/JIGNGCLNWAMKPG-UHFFFAOYSA-N/CHMO0000470" ;
    dct:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dct:publisher <https://search.nfdi4chem.de/organization/5d8cf908-018e-4085-886f-62c28ac9772a> ;
    dct:subject <https://doi.org/10.14272/JIGNGCLNWAMKPG-UHFFFAOYSA-N/CHMO0000470#sample> ;
    dct:title "mass spectrometry (MS)" ;
    prov:wasGeneratedBy <https://doi.org/10.14272/JIGNGCLNWAMKPG-UHFFFAOYSA-N/CHMO0000470#measurement> .

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

chmo:0000470 a schema1:DefinedTerm ;
    schema1:name "mass spectrometry" .

<https://doi.org/10.14272/JIGNGCLNWAMKPG-UHFFFAOYSA-N/CHMO0000470#measurement> a chmo:0000470,
        prov:Activity ;
    prov:used <https://doi.org/10.14272/JIGNGCLNWAMKPG-UHFFFAOYSA-N/CHMO0000470#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/170459291> a chebi:23367 ;
    sio:000008 [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "JIGNGCLNWAMKPG-UHFFFAOYSA-N" ],
        [ 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 "448.2706199999999"^^xsd:float ],
        [ a cheminf:000042 ;
            dct:title "assigned IUPAC chemical formula" ;
            prov:value "C18H18BrN5O4" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CCOC(=O)c1cn(nc1n1nnc(c1)COC(=O)C)Cc1ccc(cc1)Br" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C18H18BrN5O4/c1-3-27-18(26)16-10-23(8-13-4-6-14(19)7-5-13)21-17(16)24-9-15(20-22-24)11-28-12(2)25/h4-7,9-10H,3,8,11H2,1-2H3" ],
        [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "ethyl 3-[4-(acetyloxymethyl)triazol-1-yl]-1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate" ] .

<https://search.nfdi4chem.de/organization/5d8cf908-018e-4085-886f-62c28ac9772a> a foaf:Organization ;
    foaf:name "Chemotion - Repository " .

<https://doi.org/10.14272/JIGNGCLNWAMKPG-UHFFFAOYSA-N/CHMO0000470#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/170459291> ;
    dct:title "evaluated sample" .