Bruker NIST Mass Spectral Library

The “Bruker NIST 2020 Mass Spectral Library” is a product of the National Institute of Standards and Technology (NIST), redistributed by Bruker. The library contains the complete NIST package and covers compounds from Marbofloxacin antibiotic, Naphthalene E&L, APCI, Luteolin glucoside flavone, Retinoic acid metabolite, Fuc-GM1(d18:1/16:0) glycolipid, and more. It is subdivided into several spectral libraries:

1. The NIST/EPA/NIH Mass Spectral Library: This release contains 350,704 electron ionization (EI) spectra (306,643 compounds, 43,774 replicate spectra) – an increase of 39,729 more compounds than NIST17.
2. The Gas Chromatography Retention Index and Methods Library: This contains 447,289 retention indices (RI) values for 139,382 compounds, an increase of 40K compounds. Further 114,629 compounds with both RI & MS are included.
3. The NIST Tandem Mass Spectral Library of small molecules: This contains 1,320,389 spectra of 185,608 precursor ions from 30,999 chemical compounds.

Beside the original NIST Search Software to evaluate and use the library (MS Interpreter and Hybrid Search). The small molecule high resolution accurate mass (HRAM) MS/MS library is formatted in a Bruker-specific format to be directly readable by the software MetaboScape 2021 and higher, and DataAnalysis version 5.2 and higher. It contains MS/MS spectra of 27840 compounds acquired in high resolution accurate mass (HRAM) mode.