@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-bs001004> 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-BS001004 contains the MS mass spectrum of 3-Glu(1-3)GluA-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR) with the InChIkey TXOSKRBRXVSPJN-WTWXDXNZSA-N." ;
    dct:identifier "msbnk-bs-bs001004" ;
    dct:issued "2024-01-11"^^xsd:date ;
    dct:modified "2025-07-14"^^xsd:date ;
    dct:subject <https://search.nfdi4chem.de/dataset/msbnk-bs-bs001004#sample> ;
    dct:title "3-Glu(1-3)GluA-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR); LC-ESI-QTOF; MS" ;
    dcat:landingPage <https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001004> ;
    prov:wasGeneratedBy <https://search.nfdi4chem.de/dataset/msbnk-bs-bs001004#analysis> .

<msbnk-bs-bs001004> 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-bs001004#sample> a chebi:59999,
        prov:Entity ;
    dct:hasPart <msbnk-bs-bs001004#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-BS001004> a foaf:Document .

<https://search.nfdi4chem.de/dataset/msbnk-bs-bs001004#analysis> a <http://purl.allotrope.org/ontologies/process#AFP_0003618>,
        prov:Activity ;
    prov:used <https://search.nfdi4chem.de/dataset/msbnk-bs-bs001004#spectrum> .

<https://search.nfdi4chem.de/dataset/msbnk-bs-bs001004#measurement> a chmo:0000524,
        prov:Activity .

<https://search.nfdi4chem.de/dataset/msbnk-bs-bs001004#sample> a prov:Entity ;
    dct:relation [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "[C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9OC[C@]([C@H]9O)(O)CO)O)=O)[H])C)C)C)C)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O[C@@H]%11O[C@@H]([C@H]([C@@H]([C@H]%11O)O)O)CO)O)C(O)=O)O" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C63H98O33/c1-23-41(90-49-36(73)32(69)27(67)19-85-49)43(92-54-46(78)63(84,21-65)22-87-54)40(77)51(88-23)94-45-33(70)28(68)20-86-53(45)96-56(83)62-14-12-57(2,3)16-25(62)24-8-9-30-58(4)17-26(66)47(61(7,55(81)82)31(58)10-11-60(30,6)59(24,5)13-15-62)95-52-39(76)42(38(75)44(93-52)48(79)80)91-50-37(74)35(72)34(71)29(18-64)89-50/h8,23,25-47,49-54,64-78,84H,9-22H2,1-7H3,(H,79,80)(H,81,82)/t23-,25-,26-,27+,28-,29+,30?,31?,32-,33-,34+,35-,36+,37+,38-,39+,40+,41-,42-,43-,44-,45+,46-,47-,49-,50-,51-,52-,53-,54-,58+,59+,60+,61-,62-,63+/m0/s1" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C63H98O33" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "TXOSKRBRXVSPJN-WTWXDXNZSA-N" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C63H98O33/c1-23-41(90-49-36(73)32(69)27(67)19-85-49)43(92-54-46(78)63(84,21-65)22-87-54)40(77)51(88-23)94-45-33(70)28(68)20-86-53(45)96-56(83)62-14-12-57(2,3)16-25(62)24-8-9-30-58(4)17-26(66)47(61(7,55(81)82)31(58)10-11-60(30,6)59(24,5)13-15-62)95-52-39(76)42(38(75)44(93-52)48(79)80)91-50-37(74)35(72)34(71)29(18-64)89-50/h8,23,25-47,49-54,64-78,84H,9-22H2,1-7H3,(H,79,80)(H,81,82)/t23-,25-,26-,27+,28-,29+,30?,31?,32-,33-,34+,35-,36+,37+,38-,39+,40+,41-,42-,43-,44-,45+,46-,47-,49-,50-,51-,52-,53-,54-,58+,59+,60+,61-,62-,63+/m0/s1" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C63H98O33" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "TXOSKRBRXVSPJN-WTWXDXNZSA-N" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "[C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9OC[C@]([C@H]9O)(O)CO)O)=O)[H])C)C)C)C)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O[C@@H]%11O[C@@H]([C@H]([C@@H]([C@H]%11O)O)O)CO)O)C(O)=O)O" ] ;
    dct:title "evaluated sample" .

<https://search.nfdi4chem.de/dataset/msbnk-bs-bs001004#spectrum> a chmo:0000800,
        prov:Entity ;
    prov:wasGeneratedBy <https://search.nfdi4chem.de/dataset/msbnk-bs-bs001004#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" .