@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/HETNRYQMKVSTAX-QAKATZKESA-N/CHMO0000470> 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 "Stefan Bräse" ] ;
    dct:description """dataset for mass spectrometry (MS)

MS (ASAP): m/z (%) = 393 [M-OCH3]+ (24), 330 (4), 279 (100), 217 (5), 122 (7).Unknown adducts: 557 (6).HRMS (ASAP): m/z = calcd for C29H45 [M-OCH3]+ = 393.3516; found: 393.3513.""" ;
    dct:identifier "https://doi.org/10.14272/HETNRYQMKVSTAX-QAKATZKESA-N/CHMO0000470" ;
    dct:issued "2026-08-27"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2026-08-30"^^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/HETNRYQMKVSTAX-QAKATZKESA-N/CHMO0000470#sample> ;
    dct:title "mass spectrometry (MS)" ;
    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-hetnryqmkvstax-qakatzkesa-n-chmo0000470" ],
        [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.14272/HETNRYQMKVSTAX-QAKATZKESA-N/CHMO0000470" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/HETNRYQMKVSTAX-QAKATZKESA-N/CHMO0000470> ;
    dcat:theme [ a skos:Concept ;
            dct:title "http://publications.europa.eu/resource/authority/data-theme/TECH" ;
            skos:prefLabel "Science and technology" ] ;
    prov:wasGeneratedBy <https://doi.org/10.14272/HETNRYQMKVSTAX-QAKATZKESA-N/CHMO0000470#measurement> .

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

<https://doi.org/10.14272/HETNRYQMKVSTAX-QAKATZKESA-N/CHMO0000470#measurement> a chmo:0000470,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/10.14272/HETNRYQMKVSTAX-QAKATZKESA-N/CHMO0000470#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/179011642> a chebi:23367 ;
    sio:000008 [ 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 "424.7015199999999"^^xsd:float ],
        [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C30H48O" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C30H48O/c1-17(2)18(3)21-14-22(21)19(4)24-8-9-25-23-15-27(31-7)30-16-20(30)10-13-29(30,6)26(23)11-12-28(24,25)5/h17,19-27H,3,8-16H2,1-2,4-7H3/t19-,20-,21-,22-,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CO[C@@H]1C[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@@]31C[C@H]3CC2)C)[C@@H]([C@H]1C[C@@H]1C(=C)C(C)C)C" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "HETNRYQMKVSTAX-QAKATZKESA-N" ] .

<https://www.chemotion-repository.net/inchikey/HETNRYQMKVSTAX-QAKATZKESA-N/CHMO0000470> a foaf:Document .

<https://doi.org/10.14272/HETNRYQMKVSTAX-QAKATZKESA-N/CHMO0000470#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/179011642> ;
    dct:title "evaluated sample" .