Replication Data for: Seed Ripening and Quinolizidine Alkaloid Dynamics in Lupinus mutabilis: From Gene Activity to Metabolite (ICPSR doi:10.26165/JUELICH-DATA/XNAIFH)

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Replication Data for: Seed Ripening and Quinolizidine Alkaloid Dynamics in Lupinus mutabilis: From Gene Activity to Metabolite

doi:10.26165/JUELICH-DATA/XNAIFH

Jülich DATA

2026-01-19

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Sowa, Philipp; Gätgens, Jochem; Beers, Ashley; Pietruszka, Jörg; Noack, Stephan; Classen, Thomas, 2026, "Replication Data for: Seed Ripening and Quinolizidine Alkaloid Dynamics in Lupinus mutabilis: From Gene Activity to Metabolite", https://doi.org/10.26165/JUELICH-DATA/XNAIFH, Jülich DATA, V1

Replication Data for: Seed Ripening and Quinolizidine Alkaloid Dynamics in Lupinus mutabilis: From Gene Activity to Metabolite

doi:10.26165/JUELICH-DATA/XNAIFH

Sowa, Philipp (Heinrich Heine University, Düsseldorf)

Gätgens, Jochem (Forschungszentrum Jülich GmbH)

Beers, Ashley (Heinrich Heine University, Düsseldorf)

Pietruszka, Jörg (Heinrich Heine University, Düsseldorf)

Noack, Stephan (Forschungszentrum Jülich GmbH)

Classen, Thomas (Forschungszentrum Jülich GmbH)

Jülich DATA

Classen, Thomas

Classen, Thomas

2026-01-19

Chemistry, Medicine, Health and Life Sciences, lupanine, sparteine, quinolizidine alkaloids, alkaloid profile, bitter lupins, NMR, GC-ToF-MS, GC-MS

<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>

Sowa, Philipp; Gätgens, Jochem; Beers, Ashley; Pietruszka, Jörg; Noack, Stephan; Classen, Thomas, 2026, "Replication Data for: Seed Ripening and Quinolizidine Alkaloid Dynamics in Lupinus mutabilis: From Gene Activity to Metabolite", https://doi.org/10.26165/JUELICH-DATA/XNAIFH, Jülich DATA, DRAFT VERSION

Philipp Sowa, Marco Loehrer, Jochem Gätgens, Mansi Singh, Ashley Beers, Anika Wiese Klinkenberg, Sebastian Beier, Stephan Noack, Ulrich Schaffrath, Jörg Pietruszka, Thomas Classen*; Seed Ripening and Quinolizidine Alkaloid Dynamics in <i>Lupinus mutabilis</i>: From Gene Activity to Metabolite; Submitted

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GC-ToF.7z

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NIST-conform library for fragmentation and analysis of quinolizidine alkaloids.

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isolates_TIC.7z

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GC-MS-chromatograms (major alkaloids)

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raw_data_2024.7z

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GC-MS-integrals, calibrations and raw data of figures (major alkaloids). Harvest year 2024. MXExcel xlsx

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raw_data_2025.7z

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GC-MS-integrals, calibrations and raw data of figures (major alkaloids). Harvest year 2025. MXExcel xlsx

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raw_spectra_NMR.7z

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Bruker raw NMR-spectra for major alkaloids. Annotated/integrated data are available in Mestre-format.

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