@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-mssj-msj02296> a dcat:Dataset ;
    dct:description "This MassBank record with Accession MSBNK-MSSJ-MSJ02296 contains the MS2 mass spectrum of Avermectin B1a with the InChIkey RRZXIRBKKLTSOM-XPNPUAGNSA-N." ;
    dct:identifier "msbnk-mssj-msj02296" ;
    dct:subject <https://search.nfdi4chem.de/dataset/msbnk-mssj-msj02296#sample> ;
    dct:title "Avermectin B1a; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 30 V" ;
    prov:wasGeneratedBy <https://search.nfdi4chem.de/dataset/msbnk-mssj-msj02296#measurement> .

<msbnk-mssj-msj02296> 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-mssj-msj02296#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/6434889> a chebi:23367 ;
    sio:000008 [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1" ],
        [ a cheminf:000042 ;
            dct:title "assigned IUPAC chemical formula" ;
            prov:value "C48H72O14" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "RRZXIRBKKLTSOM-XPNPUAGNSA-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 "872.49221"^^xsd:float ] .

<https://search.nfdi4chem.de/dataset/msbnk-mssj-msj02296#measurement> a chmo:0000524,
        prov:Activity ;
    prov:used <https://search.nfdi4chem.de/dataset/msbnk-mssj-msj02296#sample> .

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

<https://search.nfdi4chem.de/dataset/msbnk-mssj-msj02296#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/6434889> ;
    dct:title "evaluated sample" .