MassBank

MassBank provides a public repository of mass spectra of small chemical compounds (molecular weight < 3000 Da) for life sciences applications.

Key Features:

• Extensive Data Repository: Includes 605 Electron-Ionization MS (EI-MS) datasets; 137 Fast Atom Bombardment MS datasets; 9,276 Electrospray Ionization (ESI)-MS(n) datasets for 2,337 authentic compounds including metabolites; 11,545 EI-MS and 834 other-MS datasets for 10,286 volatile natural and synthetic compounds; and 3,045 ESI-MS(2) datasets for 679 synthetic drugs.
• Global Collaboration: Data contributions come from 16 research groups worldwide.
• Distributed Database Architecture: Operates as a distributed database with each contributing group maintaining its own server on the Internet.
• Flexible Data Access: Provides access to entire datasets or to specific subsets specified by experimental conditions.
• Advanced Spectral Search Capabilities: Employs a spectral search algorithm that computes similarity scores using weighted cosine correlation with optimized weighting exponents on peak intensity and mass-to-charge ratio for ESI-MS(2) data, and provides merged spectra for identical compounds analyzed under different collision-induced dissociation conditions, improving compound identification precision by 21–23% at a similarity score threshold of 0.6.

Scientific Applications:

• Compound Identification: Facilitates identification of chemical compounds through reference mass spectra and spectral matching.
• Metabolomics Research: Supports metabolite profiling by providing authentic standards and ESI-MS(n) spectra.
• Pharmaceutical Analysis: Assists analysis and verification of synthetic drugs using ESI-MS(2) datasets.
• Data Publication: Enables publication and sharing of experimental mass spectra contributed by research groups.

Methodology:

Spectral similarity scoring uses weighted cosine correlation with optimized weighting exponents on peak intensity and m/z for ESI-MS(2), and merged spectra are generated for identical compounds analyzed under different collision-induced dissociation conditions.