There is a newer version of the record available.

Published December 19, 2022 | Version MassBank-data release-2022.12.v1
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.lcsb.uni.lu/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: 20221219 file contains InChIKeys added manually for ACES records (listed as NA) for annotation; all are present in the deposition.

Files

MASSBANK_DATA_SUMMARY_MSMS_20221214.csv

Files (137.9 MB)

Name Size
md5:8c9af4bbea967f616c9bf2d4c304eb4e
66.7 MB Preview Download
md5:5ffa75fcb9e387de2dca0234c67c1716
4.1 MB Preview Download
md5:daa00306302b9f955b70f796398af328
3.4 MB Preview Download
md5:18e28436083e3f60a6227ace7090694d
63.8 MB Preview Download

Additional details

Related works

Is supplement to
https://massbank.eu/MassBank/ (URL)
https://pubchem.ncbi.nlm.nih.gov/ (URL)