@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 prov: <http://www.w3.org/ns/prov#> .
@prefix schema1: <http://schema.org/> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://search.nfdi4chem.de/dataset/msbnk-natoxaq-na003533> a dcat:Dataset ;
    dct:conformsTo [ a dct:Standard ] ;
    dct:creator [ a foaf:Agent ;
            foaf:name "NA" ] ;
    dct:description "This MassBank record with Accession MSBNK-NaToxAq-NA003533 contains the MS2 mass spectrum of Retrorsine N-oxide with the InChIkey IDIMIWQPUHURPV-BJODLBMNSA-N." ;
    dct:identifier "msbnk-natoxaq-na003533" ;
    dct:issued "2024-01-11"^^xsd:date ;
    dct:modified "2025-07-15"^^xsd:date ;
    dct:subject <https://search.nfdi4chem.de/dataset/msbnk-natoxaq-na003533#sample> ;
    dct:title "Retrorsine N-oxide; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+" ;
    dcat:landingPage <https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA003533> ;
    prov:wasGeneratedBy <https://search.nfdi4chem.de/dataset/msbnk-natoxaq-na003533#analysis> .

<msbnk-natoxaq-na003533> 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> .

<msbnk-natoxaq-na003533#sample> a chebi:59999,
        prov:Entity ;
    dct:hasPart <msbnk-natoxaq-na003533#sample_compound> ;
    dct:title "evaluated sample" .

<http://id.loc.gov/vocabulary/iso639-1/en> a dct:LinguisticSystem .

<http://purl.allotrope.org/ontologies/process#AFP_0003618> a schema1:DefinedTerm ;
    schema1:name "peak identification" .

chmo:0000524 a schema1:DefinedTerm ;
    schema1:name "liquid chromatography-mass spectrometry" .

chmo:0000800 a schema1:DefinedTerm ;
    schema1:name "spectrum" .

<https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA003533> a foaf:Document .

<https://search.nfdi4chem.de/dataset/msbnk-natoxaq-na003533#analysis> a <http://purl.allotrope.org/ontologies/process#AFP_0003618>,
        prov:Activity ;
    prov:used <https://search.nfdi4chem.de/dataset/msbnk-natoxaq-na003533#spectrum> .

<https://search.nfdi4chem.de/dataset/msbnk-natoxaq-na003533#measurement> a chmo:0000524,
        prov:Activity .

<https://search.nfdi4chem.de/dataset/msbnk-natoxaq-na003533#sample> a prov:Entity ;
    dct:relation [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "C/C=C\\1/C[C@H]([C@@](C(=O)OCC2=CC[N@@+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O)C" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C18H25NO7" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "IDIMIWQPUHURPV-BJODLBMNSA-N" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "IDIMIWQPUHURPV-BJODLBMNSA-N" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C18H25NO7" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-,19-/m1/s1" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-,19-/m1/s1" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "C/C=C\\1/C[C@H]([C@@](C(=O)OCC2=CC[N@@+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O)C" ] ;
    dct:title "evaluated sample" .

<https://search.nfdi4chem.de/dataset/msbnk-natoxaq-na003533#spectrum> a chmo:0000800,
        prov:Entity ;
    prov:wasGeneratedBy <https://search.nfdi4chem.de/dataset/msbnk-natoxaq-na003533#measurement> .

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

cheminf:000018 a schema1:DefinedTerm ;
    schema1:name "SMILES" .

cheminf:000037 a schema1:DefinedTerm ;
    schema1:name "IUPACChemicalFormula" .

cheminf:000059 a schema1:DefinedTerm ;
    schema1:name "InChiKey" .

cheminf:000113 a schema1:DefinedTerm ;
    schema1:name "InChi" .