The Laboratory of Analytical Biochemistry and Metabolomics develops derivatization-based workflows for GC–MS metabolomics and non-target screening. This page provides access to a freely available annotation tool supporting interpretation of metabolites derivatized with heptafluorobutyl chloroformate (HFBCF) and analyzed by GC–APCI–MS.
The HFBCF Annotation Tool combines a curated metabolite database with conversion algorithms that facilitate interpretation of molecular ions, elemental-composition assignment, and annotation of unknown compounds.
Included resources
- HFBCF Metabolite Database
The database contains more than 620 potentially derivatizable metabolites, including over 240 compounds supported by experimentally determined retention times and mass-spectral behavior. The database provides information on expected derivative composition, characteristic ions, and annotation-relevant properties of HFBCF derivatives.
- HFBCF Derivative Calculator
The calculator enables prediction of elemental compositions and exact masses of HFBCF derivatives from native metabolite formulas and known numbers of derivatizable functional groups.
- Native Metabolite Reconstruction Tool
The reconstruction module enables back-calculation of plausible native metabolite compositions from experimentally observed HFBCF derivatives. Candidate compositions are evaluated using derivatization-specific constraints together with fundamental chemical-consistency rules, including valence, double-bond equivalent (DBE), hydrogen, and oxygen requirements.
Intended use
The tool is intended to support molecular-ion-centric annotation of HFBCF derivatives analyzed by GC–APCI–MS. By combining fluorine-derived compositional constraints with metabolite database matching, the tool assists in reducing ambiguity during elemental-composition assignment and prioritization of candidate metabolites.
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Version 1.0 (June 2026)
Disclaimer
The tool is provided for research purposes only. Generated molecular formulas and metabolite annotations should be considered candidate assignments and may require confirmation by additional analytical evidence, including diagnostic fragment ions, retention behavior, reference standards, or complementary analytical techniques.