@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-aafc-ac000331> a dcat:Dataset ;
    dct:description "This MassBank record with Accession MSBNK-AAFC-AC000331 contains the MS2 mass spectrum of Ergovaline with the InChIkey BGHDUTQZGWOQIA-VQSKNWBGSA-N." ;
    dct:identifier "msbnk-aafc-ac000331" ;
    dct:subject <https://search.nfdi4chem.de/dataset/msbnk-aafc-ac000331#sample> ;
    dct:title "Ergovaline; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+" ;
    prov:wasGeneratedBy <https://search.nfdi4chem.de/dataset/msbnk-aafc-ac000331#measurement> .

<msbnk-aafc-ac000331> 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-aafc-ac000331#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/104843> a chebi:23367 ;
    sio:000008 [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O" ],
        [ 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 "533.26381"^^xsd:float ],
        [ a cheminf:000042 ;
            dct:title "assigned IUPAC chemical formula" ;
            prov:value "C29H35N5O5" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "BGHDUTQZGWOQIA-VQSKNWBGSA-N" ] .

<https://search.nfdi4chem.de/dataset/msbnk-aafc-ac000331#measurement> a chmo:0000524,
        prov:Activity ;
    prov:used <https://search.nfdi4chem.de/dataset/msbnk-aafc-ac000331#sample> .

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

<https://search.nfdi4chem.de/dataset/msbnk-aafc-ac000331#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/104843> ;
    dct:title "evaluated sample" .