Published March 18, 2026 | Version MassBank-data release-2026.03
Dataset Open

MassBank <=> PubChem Deposition/Annotation Repository

Authors/Creators

  • 1. LCSB, Uni Luxembourg
  • 2. NIH/NLM/NCBI

Description

This is a repository to exchange MassBank record and substance information to create deposition and annotation files in PubChem.

Supporting code in: https://gitlab.com/uniluxembourg/lcsb/eci/pubchem/-/tree/master/massbank_eu

Credits:

  • LCSB-ECI: Anjana Elapavalore, Todor Kondic, Emma Schymanski
  • PubChem: Jeff Zhang, Paul Thiessen, Ben Shoemaker, Evan Bolton
  • MassBank Consortium: Rene Meier, Steffen Neumann, Tobias Schulze

Note: 20230419 files removes deprecated records from the 2022.12 release and still has InChIKeys added manually for ACES records (listed as NA) for annotation; all are present in the deposition. The unique substance file did not change, but close to 200 deprecated records were removed from the annotation set. 20230908, 20231129, 20240610, 20241126, 20250502: ACES InChIKeys added manually. 20251024: now automated.

Files

MASSBANK_DATA_SUMMARY_MSMS_20260317.csv

Files (110.9 MB)

Additional details

Related works

Is described by
Publication: 10.1039/D3EM00181D (DOI)