@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://doi.org/10.14272/MSPGILFMXBRFOP-UHFFFAOYSA-N/CHMO0000470> a dcat:Dataset ;
    dct:conformsTo [ a dct:Standard ;
            dct:identifier <https://docs.nmrxiv.org/submission-guides/data-model/spectra.html> ],
        [ a dct:Standard ] ;
    dct:creator [ a foaf:Agent ;
            foaf:name "Fabian Hundemer" ] ;
    dct:description """dataset for mass spectrometry (MS)

""" ;
    dct:identifier "https://doi.org/10.14272/MSPGILFMXBRFOP-UHFFFAOYSA-N/CHMO0000470" ;
    dct:issued "2024-09-07"^^xsd:date ;
    dct:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dct:modified "2025-12-03"^^xsd:date ;
    dct:publisher <https://search.nfdi4chem.de/organization/5d8cf908-018e-4085-886f-62c28ac9772a> ;
    dct:subject <https://doi.org/10.14272/MSPGILFMXBRFOP-UHFFFAOYSA-N/CHMO0000470#sample> ;
    dct:title "mass spectrometry (MS)" ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/MSPGILFMXBRFOP-UHFFFAOYSA-N/CHMO0000470> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/MSPGILFMXBRFOP-UHFFFAOYSA-N/CHMO0000470#analysis> .

<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:0000470 a schema1:DefinedTerm ;
    schema1:name "mass spectrometry" .

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

<https://doi.org/10.14272/MSPGILFMXBRFOP-UHFFFAOYSA-N/CHMO0000470#analysis> a <http://purl.allotrope.org/ontologies/process#AFP_0003618>,
        prov:Activity ;
    prov:used <https://doi.org/10.14272/MSPGILFMXBRFOP-UHFFFAOYSA-N/CHMO0000470#spectrum> .

<https://doi.org/10.14272/MSPGILFMXBRFOP-UHFFFAOYSA-N/CHMO0000470#measurement> a chmo:0000470,
        prov:Activity .

<https://doi.org/10.14272/MSPGILFMXBRFOP-UHFFFAOYSA-N/CHMO0000470#sample> a chebi:59999,
        prov:Entity ;
    dct:hasPart <https://doi.org/10.14272/MSPGILFMXBRFOP-UHFFFAOYSA-N/CHMO0000470#sample_compound> ;
    dct:relation [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C66H50N8O2" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "MSPGILFMXBRFOP-UHFFFAOYSA-N" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C66H50N8O2/c1-65(2,3)63-69-67-61(75-63)55-57(71-47-31-15-7-23-39(47)40-24-8-16-32-48(40)71)56(62-68-70-64(76-62)66(4,5)6)59(73-51-35-19-11-27-43(51)44-28-12-20-36-52(44)73)60(74-53-37-21-13-29-45(53)46-30-14-22-38-54(46)74)58(55)72-49-33-17-9-25-41(49)42-26-10-18-34-50(42)72/h7-38H,1-6H3" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "CC(c1nnc(o1)c1c(n2c3ccccc3c3c2cccc3)c(c2nnc(o2)C(C)(C)C)c(c(c1n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2)(C)C" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "CC(c1nnc(o1)c1c(n2c3ccccc3c3c2cccc3)c(c2nnc(o2)C(C)(C)C)c(c(c1n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2)(C)C" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "MSPGILFMXBRFOP-UHFFFAOYSA-N" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C66H50N8O2" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C66H50N8O2/c1-65(2,3)63-69-67-61(75-63)55-57(71-47-31-15-7-23-39(47)40-24-8-16-32-48(40)71)56(62-68-70-64(76-62)66(4,5)6)59(73-51-35-19-11-27-43(51)44-28-12-20-36-52(44)73)60(74-53-37-21-13-29-45(53)46-30-14-22-38-54(46)74)58(55)72-49-33-17-9-25-41(49)42-26-10-18-34-50(42)72/h7-38H,1-6H3" ] ;
    dct:title "evaluated sample" .

<https://doi.org/10.14272/MSPGILFMXBRFOP-UHFFFAOYSA-N/CHMO0000470#spectrum> a chmo:0000800,
        prov:Entity ;
    prov:wasGeneratedBy <https://doi.org/10.14272/MSPGILFMXBRFOP-UHFFFAOYSA-N/CHMO0000470#measurement> .

<https://search.nfdi4chem.de/organization/5d8cf908-018e-4085-886f-62c28ac9772a> a foaf:Organization ;
    foaf:name "Chemotion - Repository " .

<https://www.chemotion-repository.net/inchikey/MSPGILFMXBRFOP-UHFFFAOYSA-N/CHMO0000470> a foaf:Document .

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" .