NIST Mass Spectrometry Library 23 (2023), successor to NIST 20/17/14, is a fully evaluated collection of electron ionization ( EI ) and MS/MS mass spectra, along with data chemistry and GC, along with search software to identify your own unknown spectra. It is the product of more than three decades of comprehensive evaluation and expansion of the world’s most widely used mass spectrometry reference library by a team of experienced mass spectrometers at the National Institute of Standards and Technology. National Institute of Technology (NIST), in which each spectrum is tested for accuracy and suitability.
394K carefully evaluated spectra of 347,100 unique, identifiable compounds, nearly all of which have a chemical structure. 40K increase from NIST 20 (largest EI increase ever).
2.4 million spectra of 51K compounds (60% more than NIST 20), 186K precursor ions. Various fragmentation methods included: 49,590 HRAM compounds (high resolution mass), 50,071 QTOF/HCD/IT-HRAM/QqQ compounds, 49,561 ion trap compounds (low resolution, up to MS4), 561 APCOI HRAM compounds. Diversity of precursor ion species: 44,191 protonated, 19,620 deprotonated, 14,318 dehydrated/ammonia, another 44,547 generated in the source. (Also available separately as a NIST database
Software Installation
The software is loaded onto the laptop at the factory. If reinstallation is necessary,
the software installation instructions are located on the Data processing software CD
