{"dcterms:modified":"2026-01-19","dcterms:creator":"A Dataverse Instance","@type":"ore:ResourceMap","@id":"https://data.fz-juelich.de/api/datasets/export?exporter=OAI_ORE&persistentId=doi:10.26165/JUELICH-DATA/XNAIFH","ore:describes":{"fzj:Institute":"IBG-1","Title":"Replication Data for: Seed Ripening and Quinolizidine Alkaloid Dynamics in Lupinus mutabilis: From Gene Activity to Metabolite","fzj:PoF IV topic":["Biological and environmental resources for sustainable use (POF4-2171)","Utilization of renewable carbon and energy sources and engineering of ecosystem functions (POF4-2172)"],"Author":[{"author:Name":"Sowa, Philipp","author:Affiliation":"Heinrich Heine University, Düsseldorf","Identifier Scheme":"ORCID","Identifier":"0009-0007-4321-6046"},{"author:Name":"Gätgens, Jochem","author:Affiliation":"Forschungszentrum Jülich GmbH","Identifier Scheme":"ORCID","Identifier":"0000-0002-9232-180X"},{"author:Name":"Beers, Ashley","author:Affiliation":"Heinrich Heine University, Düsseldorf","Identifier Scheme":"ORCID","Identifier":"0009-0000-6400-4332"},{"author:Name":"Pietruszka, Jörg","author:Affiliation":"Heinrich Heine University, Düsseldorf","Identifier Scheme":"ORCID","Identifier":"0000-0002-9819-889X"},{"author:Name":"Noack, Stephan","author:Affiliation":"Forschungszentrum Jülich GmbH","Identifier Scheme":"ORCID","Identifier":"0000-0001-9784-3626"},{"author:Name":"Classen, Thomas","author:Affiliation":"Forschungszentrum Jülich GmbH","Identifier Scheme":"ORCID","Identifier":"0000-0002-3259-964X"}],"citation:Contact":{"datasetContact:Name":"Classen, Thomas","datasetContact:Affiliation":"Forschungszentrum Jülich GmbH","datasetContact:E-mail":"t.classen@fz-juelich.de"},"citation:Description":{"dsDescription:Text":"

Dataset Description

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This dataset comprises raw and processed spectral data obtained from multiple analytical techniques, including NMR (Nuclear Magnetic Resonance) spectroscopy, GC-ToF-MS (Gas Chromatography - Time-of-Flight Mass Spectrometry), and GC-MS (Gas Chromatography - Mass Spectrometry).

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Included Data Types:

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NIST-compliant Fragmentation Database

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For the GC-ToF-MS data, a NIST-compliant fragmentation database is available for download. This database contains detailed fragmentation patterns for the following alkaloid compounds:

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lupanine (13)
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Molecular Formula: C15H24N2O
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Sample Identifier (GC-MS): PSO0001_E22 Lupanine
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SMILES Code: O=C1CCC[C@@]2([H])N1C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4
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sparteine (14)
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Molecular Formula: C15H26N2
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Sample Identifier (GC-MS): PSO0003_Sparteine
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SMILES Code: [H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4)CCCC1
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3β-hydroxylupanine (15)
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Molecular Formula: C15H24N2O2
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Sample Identifier (GC-MS): PSO0031_SF_12-14 3β-Hydroxylupanine
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SMILES Code: [H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4)C([C@@H](O)CC1)=O
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13α-hydroxylupanine (16)
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Molecular Formula: C15H24N2O2
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Sample Identifier (GC-MS): PSO0001_ABE49_13α-Hydroxylupanine
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SMILES Code: [H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])C[C@@H](O)CC4)C(CCC1)=O
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tetrahydrorhombifoline (17)
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Molecular Formula: C15H24N2O
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Sample Identifier (GC-MS): PSO0004_E11 Tetrahydrorhombifoline
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SMILES Code: C=CCCN(C1[H])C[C@@H]2C[C@H]1CN3C(CCC[C@@]32[H])=O
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hydroxytetrahydrorhombifoline (18)
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Molecular Formula: C15H24N2O2
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Sample Identifier (GC-MS): PSO0004_E11 SF 16+20 Hydroxytetrahydrorhombifoline
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SMILES Code: C=CCCN(C1)C[C@@H]2C[C@H]1C(O)N3C(CCC[C@@]32[H])=O
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angustifoline (19)
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Molecular Formula: C14H22N2O
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Sample Identifier (GC-MS): PSO0001_E22 Angustifoline
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SMILES Code: C=CCC1NC[C@@H]2C[C@H]1CN3C(CCC[C@@]32[H])=O
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isolupanine (20)
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Molecular Formula: C15H24N2O
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Sample Identifier (GC-MS): PSO0027_ABE49 Isolupanine
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SMILES Code: [H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@]3([H])CCCC4)C(CCC1)=O
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\r\n\r\n

This comprehensive dataset enables detailed chemical characterization and identification of alkaloid compounds through complementary analytical methods and supports advanced data analysis workflows.

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