Chromatography Forum

Hello,
Can anyone recommend a good Online MS/MS spectral library for Small Molecules (free or paid)? I want to use the MS-MS spectra of some unknown peaks in a cell culture media sample to see if i can get some hits.

Thank you!

Can anyone recommend a good Online MS/MS spectral library for Small Molecules (free or paid)?

There are many resources, but in my routine work (environmental, food, cosmetics samples) I have often visited the DrugBank site. ChemSpider also has good spectral resources.

https://go.drugbank.com/

Thermo's mzcloud, and Metlin are the two that spring to mind.

You can purchase the NIST 20 Product-ion Library (NIST 20 Tandem Library) from Diablo Analytical or any of the several authorized NIST distributors listed at: https://chemdata.nist.gov/dokuwiki/doku ... stributors
for about $500 U.S.

This Library has 1.3 million spectra for >190K precursor ions of ~30K compounds. There are both integer and accurate mass spectra. Most of the precursor ions have been formed by ESI. It comes with NIST MS Search v.2.4 which has NIST's new Hybrid Search. The Hybrid Search is used to identify unknowns when there is no spectrum in the library for the unknown.

This also comes with NIST's MS Interpreter which allows for comparison of structures and spectra to see if the fragment in the spectrum is logical according to the proposed spectrum.

Diablo also provides NoAm Mass Bank spectra at no additional charge.

Regards;
O. David Sparkman
Consultant-At-Large

https://mona.fiehnlab.ucdavis.edu/spectra/search
https://massbank.eu/MassBank/Search