@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-athens_univ-au218504> a dcat:Dataset ;
    dct:description "This MassBank record with Accession MSBNK-Athens_Univ-AU218504 contains the MS2 mass spectrum of Roxithromycin with the InChIkey RXZBMPWDPOLZGW-XMRMVWPWSA-N." ;
    dct:identifier "msbnk-athens_univ-au218504" ;
    dct:subject <https://search.nfdi4chem.de/dataset/msbnk-athens_univ-au218504#sample> ;
    dct:title "Roxithromycin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+" ;
    prov:wasGeneratedBy <https://search.nfdi4chem.de/dataset/msbnk-athens_univ-au218504#measurement> .

<msbnk-athens_univ-au218504> 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-athens_univ-au218504#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/6915744> a chebi:23367 ;
    sio:000008 [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(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 "836.5245697"^^xsd:float ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1" ],
        [ a cheminf:000042 ;
            dct:title "assigned IUPAC chemical formula" ;
            prov:value "C41H76N2O15" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "RXZBMPWDPOLZGW-XMRMVWPWSA-N" ] .

<https://search.nfdi4chem.de/dataset/msbnk-athens_univ-au218504#measurement> a chmo:0000524,
        prov:Activity ;
    prov:used <https://search.nfdi4chem.de/dataset/msbnk-athens_univ-au218504#sample> .

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

<https://search.nfdi4chem.de/dataset/msbnk-athens_univ-au218504#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/6915744> ;
    dct:title "evaluated sample" .