Interpret Mass Spectrum

Analyze mass spectra from any common ionization method to determine the molecular ion, molecular formula, fragmentation pathways, and structural features of the analyte.

When to Use

• Determining the molecular weight and formula of an unknown compound
• Confirming the identity of a synthetic product by molecular ion and fragmentation
• Identifying impurities or degradation products in a sample
• Proposing structural features from characteristic fragmentation losses
• Analyzing isotope patterns to detect halogens, sulfur, or metals

Inputs

• Required: Mass spectrum data (m/z values with relative intensities, at minimum the full scan spectrum)
• Required: Ionization method used (EI, ESI, MALDI, CI, APCI, APPI)
• Optional: High-resolution mass data (exact mass, measured vs. calculated)
• Optional: Molecular formula from other sources (elemental analysis, NMR)
• Optional: Tandem MS/MS data (fragmentation of selected precursor ions)