@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-univ_connecticut-co000508> a dcat:Dataset ;
    dct:conformsTo [ a dct:Standard ] ;
    dct:creator [ a foaf:Agent ;
            foaf:name "NA" ] ;
    dct:description "This MassBank record with Accession MSBNK-Univ_Connecticut-CO000508 contains the MS2 mass spectrum of Vecuronium with the InChIkey BGSZAXLLHYERSY-XQIGCQGXSA-N." ;
    dct:identifier "msbnk-univ_connecticut-co000508" ;
    dct:issued "2024-01-11"^^xsd:date ;
    dct:modified "2025-07-15"^^xsd:date ;
    dct:subject <https://search.nfdi4chem.de/dataset/msbnk-univ_connecticut-co000508#sample> ;
    dct:title "Vecuronium; LC-ESI-QTOF; MS2; CE:30 eV; [M]+" ;
    dcat:landingPage <https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Univ_Connecticut-CO000508> ;
    prov:wasGeneratedBy <https://search.nfdi4chem.de/dataset/msbnk-univ_connecticut-co000508#analysis> .

<msbnk-univ_connecticut-co000508> 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-univ_connecticut-co000508#sample> a chebi:59999,
        prov:Entity ;
    dct:hasPart <msbnk-univ_connecticut-co000508#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-Univ_Connecticut-CO000508> a foaf:Document .

<https://search.nfdi4chem.de/dataset/msbnk-univ_connecticut-co000508#analysis> a <http://purl.allotrope.org/ontologies/process#AFP_0003618>,
        prov:Activity ;
    prov:used <https://search.nfdi4chem.de/dataset/msbnk-univ_connecticut-co000508#spectrum> .

<https://search.nfdi4chem.de/dataset/msbnk-univ_connecticut-co000508#measurement> a chmo:0000524,
        prov:Activity .

<https://search.nfdi4chem.de/dataset/msbnk-univ_connecticut-co000508#sample> a prov:Entity ;
    dct:relation [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "[C34H57N2O4]+" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "BGSZAXLLHYERSY-XQIGCQGXSA-N" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "BGSZAXLLHYERSY-XQIGCQGXSA-N" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "[C34H57N2O4]+" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1" ] ;
    dct:title "evaluated sample" .

<https://search.nfdi4chem.de/dataset/msbnk-univ_connecticut-co000508#spectrum> a chmo:0000800,
        prov:Entity ;
    prov:wasGeneratedBy <https://search.nfdi4chem.de/dataset/msbnk-univ_connecticut-co000508#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" .