10.26165/JUELICH-DATA/XNAIFH Sowa, Philipp0009-0007-4321-6046(Heinrich Heine University, Düsseldorf)Gätgens, Jochem0000-0002-9232-180X(Forschungszentrum Jülich GmbH)Beers, Ashley0009-0000-6400-4332(Heinrich Heine University, Düsseldorf)Pietruszka, Jörg0000-0002-9819-889X(Heinrich Heine University, Düsseldorf)Noack, Stephan0000-0001-9784-3626(Forschungszentrum Jülich GmbH)Classen, Thomas0000-0002-3259-964X(Forschungszentrum Jülich GmbH) Jülich DATA 2026 Dataset Description 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). Included Data Types: Compound numbering: The compound numbers are in accordance with the companion publication (vide infra). NMR Spectra: Both raw spectra and evaluated/processed spectral data are provided. GC-ToF-MS Data: High-resolution mass spectral data with time-of-flight detection. GC-MS Data: Conventional gas chromatography coupled with mass spectrometry data. NIST-compliant Fragmentation Database 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: lupanine (13) Molecular Formula: C15H24N2O Sample Identifier (GC-MS): PSO0001_E22 Lupanine SMILES Code: O=C1CCC[C@@]2([H])N1C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4 sparteine (14) Molecular Formula: C15H26N2 Sample Identifier (GC-MS): PSO0003_Sparteine SMILES Code: [H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4)CCCC1 3β-hydroxylupanine (15) Molecular Formula: C15H24N2O2 Sample Identifier (GC-MS): PSO0031_SF_12-14 3β-Hydroxylupanine SMILES Code: [H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4)C([C@@H](O)CC1)=O 13α-hydroxylupanine (16) Molecular Formula: C15H24N2O2 Sample Identifier (GC-MS): PSO0001_ABE49_13α-Hydroxylupanine SMILES Code: [H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])C[C@@H](O)CC4)C(CCC1)=O tetrahydrorhombifoline (17) Molecular Formula: C15H24N2O Sample Identifier (GC-MS): PSO0004_E11 Tetrahydrorhombifoline SMILES Code: C=CCCN(C1[H])C[C@@H]2C[C@H]1CN3C(CCC[C@@]32[H])=O hydroxytetrahydrorhombifoline (18) Molecular Formula: C15H24N2O2 Sample Identifier (GC-MS): PSO0004_E11 SF 16+20 Hydroxytetrahydrorhombifoline SMILES Code: C=CCCN(C1)C[C@@H]2C[C@H]1C(O)N3C(CCC[C@@]32[H])=O angustifoline (19) Molecular Formula: C14H22N2O Sample Identifier (GC-MS): PSO0001_E22 Angustifoline SMILES Code: C=CCC1NC[C@@H]2C[C@H]1CN3C(CCC[C@@]32[H])=O isolupanine (20) Molecular Formula: C15H24N2O Sample Identifier (GC-MS): PSO0027_ABE49 Isolupanine SMILES Code: [H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@]3([H])CCCC4)C(CCC1)=O This comprehensive dataset enables detailed chemical characterization and identification of alkaloid compounds through complementary analytical methods and supports advanced data analysis workflows. Classen, Thomas(Forschungszentrum Jülich GmbH)