venoms

venoms provides the venoMS database, a specialized repository of low molecular mass (MW <1000 Da) spider venom metabolites with structural information and ESI-MS/MS data to support structural elucidation.

Key Features:

• Data Repository: Structural information, electrospray ionization tandem mass spectrometry (ESI-MS/MS) spectra, and literature references for 409 acylpolyamine toxins, 36 free linear polyamines, and 81 additional spider venom metabolites.
• Analytical Approach: Includes nontargeted ultra-high performance high-resolution electrospray tandem mass spectrometry (UHPLC-HR-ESI-MS/MS) datasets for analysis of crude spider venom.
• Fragment Ion Annotation: Provides detailed fragment ion annotations derived from MS/MS spectra for structural elucidation of known and unknown venom compounds.
• Fragment Ion Calculator (FRIOC): Integrates the FRIOC fragment ion calculator to predict fragment ions for linear polyamine derivatives.
• Integration with Literature: Associates database entries with literature on structure elucidation, synthesis, and biological activity of spider venom metabolites.
• Taxonomic Framework: Aligns spider taxonomy with the World Spider Catalog to ensure current classification.
• Demonstrated Application: Supported structural elucidation of acylpolyamines from Agelenopsis aperta venom using MS/MS spectra.

Scientific Applications:

• Pharmacology: Supports identification of novel bioactive acylpolyamines and other metabolites relevant to drug discovery.
• Agriculture: Facilitates discovery of venom-derived compounds with potential biopesticide activity or pest-control applications.
• Cosmetics: Enables exploration of low molecular mass venom compounds for potential cosmetic ingredient research.

Methodology:

Uses nontargeted ultra-high performance high-resolution electrospray tandem mass spectrometry (UHPLC-HR-ESI-MS/MS), MS/MS-based fragment ion annotation, and fragment ion prediction with the FRIOC calculator.