@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-bs-bs003406> a dcat:Dataset ;
    dct:conformsTo [ a dct:Standard ] ;
    dct:creator [ a foaf:Agent ;
            foaf:name "NA" ] ;
    dct:description "This MassBank record with Accession MSBNK-BS-BS003406 contains the MS2 mass spectrum of 3-Rha-Ara-GlcUA-Soyasapogenol B with the InChIkey IBZLICPLPYSFNZ-NKWBMYJBSA-N." ;
    dct:identifier "msbnk-bs-bs003406" ;
    dct:issued "2024-01-11"^^xsd:date ;
    dct:modified "2025-07-14"^^xsd:date ;
    dct:subject <https://search.nfdi4chem.de/dataset/msbnk-bs-bs003406#sample> ;
    dct:title "3-Rha-Ara-GlcUA-Soyasapogenol B; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-" ;
    dcat:landingPage <https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003406> ;
    prov:wasGeneratedBy <https://search.nfdi4chem.de/dataset/msbnk-bs-bs003406#analysis> .

<msbnk-bs-bs003406> 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-bs-bs003406#sample> a chebi:59999,
        prov:Entity ;
    dct:hasPart <msbnk-bs-bs003406#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-BS-BS003406> a foaf:Document .

<https://search.nfdi4chem.de/dataset/msbnk-bs-bs003406#analysis> a <http://purl.allotrope.org/ontologies/process#AFP_0003618>,
        prov:Activity ;
    prov:used <https://search.nfdi4chem.de/dataset/msbnk-bs-bs003406#spectrum> .

<https://search.nfdi4chem.de/dataset/msbnk-bs-bs003406#measurement> a chmo:0000524,
        prov:Activity .

<https://search.nfdi4chem.de/dataset/msbnk-bs-bs003406#sample> a prov:Entity ;
    dct:relation [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "IBZLICPLPYSFNZ-NKWBMYJBSA-N" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C47H76O17" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "IBZLICPLPYSFNZ-NKWBMYJBSA-N" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23+,24-,25-,26-,27-,28+,29-,30-,31+,32-,33-,34+,35-,36+,37+,39+,40-,41?,43-,44+,45-,46-,47-/m1/s1" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "C1[C@@H]([C@]([C@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O)C)[H])C)C)[H])C)[H])(C)CO)OC6O[C@H]([C@@H]([C@H]([C@@H]6O[C@@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@@H]8O)O)O)C)O)O)C(=O)O" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "C1[C@@H]([C@]([C@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O)C)[H])C)C)[H])C)[H])(C)CO)OC6O[C@H]([C@@H]([C@H]([C@@H]6O[C@@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@@H]8O)O)O)C)O)O)C(=O)O" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C47H76O17" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23+,24-,25-,26-,27-,28+,29-,30-,31+,32-,33-,34+,35-,36+,37+,39+,40-,41?,43-,44+,45-,46-,47-/m1/s1" ] ;
    dct:title "evaluated sample" .

<https://search.nfdi4chem.de/dataset/msbnk-bs-bs003406#spectrum> a chmo:0000800,
        prov:Entity ;
    prov:wasGeneratedBy <https://search.nfdi4chem.de/dataset/msbnk-bs-bs003406#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" .