@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-ufz-wana022225af82ph> a dcat:Dataset ;
    dct:description "This MassBank record with Accession MSBNK-UFZ-WANA022225AF82PH contains the MS2 mass spectrum of Norgestimate with the InChIkey KIQQMECNKUGGKA-NMYWJIRASA-N." ;
    dct:identifier "msbnk-ufz-wana022225af82ph" ;
    dct:subject <https://search.nfdi4chem.de/dataset/msbnk-ufz-wana022225af82ph#sample> ;
    dct:title "Norgestimate; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+" ;
    prov:wasGeneratedBy <https://search.nfdi4chem.de/dataset/msbnk-ufz-wana022225af82ph#measurement> .

<msbnk-ufz-wana022225af82ph> 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-ufz-wana022225af82ph#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/6540478> a chebi:23367 ;
    sio:000008 [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "KIQQMECNKUGGKA-NMYWJIRASA-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 "369.230393852"^^xsd:float ],
        [ a cheminf:000042 ;
            dct:title "assigned IUPAC chemical formula" ;
            prov:value "C23H31NO3" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CC[C@]12CC[C@H]3[C@@H](CCC4=C\\C(CC[C@H]34)=N\\O)[C@@H]1CC[C@@]2(OC(C)=O)C#C" ] .

<https://search.nfdi4chem.de/dataset/msbnk-ufz-wana022225af82ph#measurement> a chmo:0000524,
        prov:Activity ;
    prov:used <https://search.nfdi4chem.de/dataset/msbnk-ufz-wana022225af82ph#sample> .

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

<https://search.nfdi4chem.de/dataset/msbnk-ufz-wana022225af82ph#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/6540478> ;
    dct:title "evaluated sample" .