10.26165/JUELICH-DATA/XNAIFHSowa, PhilippPhilippSowa0009-0007-4321-6046Heinrich Heine University, DüsseldorfGätgens, JochemJochemGätgens0000-0002-9232-180XForschungszentrum Jülich GmbHBeers, AshleyAshleyBeers0009-0000-6400-4332Heinrich Heine University, DüsseldorfPietruszka, JörgJörgPietruszka0000-0002-9819-889XHeinrich Heine University, DüsseldorfNoack, StephanStephanNoack0000-0001-9784-3626Forschungszentrum Jülich GmbHClassen, ThomasThomasClassen0000-0002-3259-964XForschungszentrum Jülich GmbHJülich DATA2026ChemistryMedicine, Health and Life Scienceslupaninesparteinequinolizidine alkaloidsalkaloid profilebitter lupinsNMRGC-ToF-MSGC-MSClassen, ThomasThomasClassenForschungszentrum Jülich GmbH2026-01-192026-01-191768548339901065207165051628951application/x-compressedapplication/x-compressedapplication/x-compressedapplication/x-compressedapplication/x-compressed1.0<h2>Dataset Description</h2> <p>This dataset comprises raw and processed spectral data obtained from multiple analytical techniques, including <strong>NMR (Nuclear Magnetic Resonance) spectroscopy</strong>, <strong>GC-ToF-MS (Gas Chromatography - Time-of-Flight Mass Spectrometry)</strong>, and <strong>GC-MS (Gas Chromatography - Mass Spectrometry)</strong>.</p> <h3>Included Data Types:</h3> <ul> <li><strong>Compound numbering:</strong> The compound numbers are in accordance with the companion publication (<i>vide infra</i>).</li> <li><strong>NMR Spectra:</strong> Both raw spectra and evaluated/processed spectral data are provided.</li> <li><strong>GC-ToF-MS Data:</strong> High-resolution mass spectral data with time-of-flight detection.</li> <li><strong>GC-MS Data:</strong> Conventional gas chromatography coupled with mass spectrometry data.</li> </ul> <h3>NIST-compliant Fragmentation Database</h3> <p>For the GC-ToF-MS data, a <em>NIST-compliant fragmentation database</em> is available for download. This database contains detailed fragmentation patterns for the following alkaloid compounds:</p> <dl> <dt><strong>lupanine (13)</strong></dt> <dd>Molecular Formula: C₁₅H₂₄N₂O</dd> <dd>Sample Identifier (GC-MS): PSO0001_E22 Lupanine</dd> <dd>SMILES Code: <code>O=C1CCC[C@@]2([H])N1C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4</code></dd> <dt><strong>sparteine (14)</strong></dt> <dd>Molecular Formula: C₁₅H₂₆N₂</dd> <dd>Sample Identifier (GC-MS): PSO0003_Sparteine</dd> <dd>SMILES Code: <code>[H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4)CCCC1</code></dd> <dt><strong>3β-hydroxylupanine (15)</strong></dt> <dd>Molecular Formula: C₁₅H₂₄N₂O₂</dd> <dd>Sample Identifier (GC-MS): PSO0031_SF_12-14 3β-Hydroxylupanine</dd> <dd>SMILES Code: <code>[H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4)C([C@@H](O)CC1)=O</code></dd> <dt><strong>13α-hydroxylupanine (16)</strong></dt> <dd>Molecular Formula: C₁₅H₂₄N₂O₂</dd> <dd>Sample Identifier (GC-MS): PSO0001_ABE49_13α-Hydroxylupanine</dd> <dd>SMILES Code: <code>[H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])C[C@@H](O)CC4)C(CCC1)=O</code></dd> <dt><strong>tetrahydrorhombifoline (17)</strong></dt> <dd>Molecular Formula: C₁₅H₂₄N₂O</dd> <dd>Sample Identifier (GC-MS): PSO0004_E11 Tetrahydrorhombifoline</dd> <dd>SMILES Code: <code>C=CCCN(C1[H])C[C@@H]2C[C@H]1CN3C(CCC[C@@]32[H])=O</code></dd> <dt><strong>hydroxytetrahydrorhombifoline (18)</strong></dt> <dd>Molecular Formula: C₁₅H₂₄N₂O₂</dd> <dd>Sample Identifier (GC-MS): PSO0004_E11 SF 16+20 Hydroxytetrahydrorhombifoline</dd> <dd>SMILES Code: <code>C=CCCN(C1)C[C@@H]2C[C@H]1C(O)N3C(CCC[C@@]32[H])=O</code></dd> <dt><strong>angustifoline (19)</strong></dt> <dd>Molecular Formula: C₁₄H₂₂N₂O</dd> <dd>Sample Identifier (GC-MS): PSO0001_E22 Angustifoline</dd> <dd>SMILES Code: <code>C=CCC1NC[C@@H]2C[C@H]1CN3C(CCC[C@@]32[H])=O</code></dd> <dt><strong>isolupanine (20)</strong></dt> <dd>Molecular Formula: C₁₅H₂₄N₂O</dd> <dd>Sample Identifier (GC-MS): PSO0027_ABE49 Isolupanine</dd> <dd>SMILES Code: <code>[H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@]3([H])CCCC4)C(CCC1)=O</code></dd> </dl> <p>This comprehensive dataset enables detailed chemical characterization and identification of alkaloid compounds through complementary analytical methods and supports advanced data analysis workflows.</p>