@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/RVTCRHJVTGOBPK-UHFFFAOYSA-M/CHMO0002541> 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 "Alexander Hoffmann" ] ;
    dct:description """dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)

""" ;
    dct:identifier "https://doi.org/10.14272/RVTCRHJVTGOBPK-UHFFFAOYSA-M/CHMO0002541" ;
    dct:issued "2024-09-08"^^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/RVTCRHJVTGOBPK-UHFFFAOYSA-M/CHMO0002541/sample> ;
    dct:title "high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)" ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/RVTCRHJVTGOBPK-UHFFFAOYSA-M/CHMO0002541> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/RVTCRHJVTGOBPK-UHFFFAOYSA-M/CHMO0002541/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:0000800 a schema1:DefinedTerm ;
    schema1:name "spectrum" .

chmo:0002541 a schema1:DefinedTerm ;
    schema1:name "high-resolution electrospray ionisation time-of-flight mass spectrometry" .

<https://doi.org/10.14272/RVTCRHJVTGOBPK-UHFFFAOYSA-M/CHMO0002541/analysis> a <http://purl.allotrope.org/ontologies/process#AFP_0003618>,
        prov:Activity ;
    prov:used <https://doi.org/10.14272/RVTCRHJVTGOBPK-UHFFFAOYSA-M/CHMO0002541/spectrum> .

<https://doi.org/10.14272/RVTCRHJVTGOBPK-UHFFFAOYSA-M/CHMO0002541/measurement> a chmo:0002541,
        prov:Activity .

<https://doi.org/10.14272/RVTCRHJVTGOBPK-UHFFFAOYSA-M/CHMO0002541/sample> a prov:Entity ;
    dct:relation [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "CN(C(=NCCN(CCN=C(N(C)C)N(C)C)CCN=C(N(C)C)N(C)C)N(C)C)C.[Cu+].[Br-]" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
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                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C21H48N10.BrH.Cu/c1-25(2)19(26(3)4)22-13-16-31(17-14-23-20(27(5)6)28(7)8)18-15-24-21(29(9)10)30(11)12;;/h13-18H2,1-12H3;1H;/q;;+1/p-1" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C21H48BrCuN10" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "RVTCRHJVTGOBPK-UHFFFAOYSA-M" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "CN(C(=NCCN(CCN=C(N(C)C)N(C)C)CCN=C(N(C)C)N(C)C)N(C)C)C.[Cu+].[Br-]" ],
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                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C21H48BrCuN10" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
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<https://doi.org/10.14272/RVTCRHJVTGOBPK-UHFFFAOYSA-M/CHMO0002541/spectrum> a chmo:0000800,
        prov:Entity ;
    prov:wasGeneratedBy <https://doi.org/10.14272/RVTCRHJVTGOBPK-UHFFFAOYSA-M/CHMO0002541/measurement> .

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

<https://www.chemotion-repository.net/inchikey/RVTCRHJVTGOBPK-UHFFFAOYSA-M/CHMO0002541> a foaf:Document .

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

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

cheminf:000113 a schema1:DefinedTerm ;
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