@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 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://doi.org/10.14272/LJKLVVBUTBZIMR-UHFFFAOYSA-N/CHMO0000485> a dcat:Dataset ;
    dct:conformsTo [ a dct:Standard ;
            dct:description "https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/" ;
            dct:title "ChemDCAT-AP" ] ;
    dct:creator [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Sonja Herres-Pawlis" ] ;
    dct:description "dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS)" ;
    dct:identifier "https://doi.org/10.14272/LJKLVVBUTBZIMR-UHFFFAOYSA-N/CHMO0000485" ;
    dct:issued "2024-09-08"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2025-12-03"^^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 "Chemotion - Repository " ] ;
    dct:subject <https://doi.org/10.14272/LJKLVVBUTBZIMR-UHFFFAOYSA-N/CHMO0000485#sample> ;
    dct:title "high-resolution electrospray ionisation mass spectrometry (HRESIMS)" ;
    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/10-14272-ljklvvbutbzimr-uhfffaoysa-n-chmo0000485" ],
        [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.14272/LJKLVVBUTBZIMR-UHFFFAOYSA-N/CHMO0000485" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/LJKLVVBUTBZIMR-UHFFFAOYSA-N/CHMO0000485> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/LJKLVVBUTBZIMR-UHFFFAOYSA-N/CHMO0000485#measurement> .

chmo:0000485 a schema1:DefinedTerm ;
    schema1:name "high-resolution electrospray ionisation mass spectrometry" .

<https://doi.org/10.14272/LJKLVVBUTBZIMR-UHFFFAOYSA-N/CHMO0000485#measurement> a chmo:0000485,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/10.14272/LJKLVVBUTBZIMR-UHFFFAOYSA-N/CHMO0000485#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/168008339> a chebi:23367 ;
    sio:000008 [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.CC(c1ccn(n1)C(n1ccc(n1)C(C)(C)C)c1cccc(n1)CCc1cccc(n1)C(n1ccc(n1)C(C)(C)C)n1ccc(n1)C(C)(C)C)(C)C.CC#N.CC#N.[Cu].[Cu]" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "LJKLVVBUTBZIMR-UHFFFAOYSA-N" ],
        [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "acetonitrile;2-[bis(3-tert-butylpyrazol-1-yl)methyl]-6-[2-[6-[bis(3-tert-butylpyrazol-1-yl)methyl]pyridin-2-yl]ethyl]pyridine;copper;dihexafluorophosphate" ],
        [ 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 "1200.0852404000007"^^xsd:float ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C42H56N10.2C2H3N.2Cu.2F6P/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;2*1-2-3;;;2*1-7(2,3,4,5)6/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H3;;;;/q;;;;;2*-1" ],
        [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C46H62Cu2F12N12P2--" ] .

<https://www.chemotion-repository.net/inchikey/LJKLVVBUTBZIMR-UHFFFAOYSA-N/CHMO0000485> a foaf:Document .

<https://doi.org/10.14272/LJKLVVBUTBZIMR-UHFFFAOYSA-N/CHMO0000485#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/168008339> ;
    dct:title "evaluated sample" .