NIST23: Updates to the NIST Tandem and Electron Ionization Spectral Libraries

Summary

The latest release of the NIST Mass Spectral Library, which includes the NIST Tandem Mass Spectral Library and NIST/EPA/NIH Mass Spectral Library and NIST GC Retention Index Database greatly increases the number of compounds and spectra since the 2020 version. The new versions, NIST23, are available from distributors for integration with existing instrumentation.

Description

NIST Tandem Mass Spectral Library, 2023 release

• 51,501compounds
• 60% increase over the 2020 release

• 399,267 precursor Ions 
• 2.4 million spectra

 

Fragmentation methods

• 49,590 HRAM (high res accurate mass) compounds
• 51,292 QTOF, HCD, IT-HRAM, QqQ compounds
• 49,561 ion trap compounds (low res., up to MS⁴)
• 561 APCI HRAM “extractables and leachables”

Precursor ion types

• 44,191 protonated
• 19,620 deprotonated
• 14,318 water/ammonia loss
• 44,547 other in-source generated

Wide variety of compounds

Perfluorodecanoic Acid - PFAS

Strictamine - Alkaloid

Neocurdione - Plant Volatile

Vitamin D3 metabolite

Fentanyl drug

Malathion insecticide

• Tribenoside - vasoprotective drug
• Naphthalene E&L, APCI
• Luteolin glucoside flavone

• Retinoic acid metabolite
• Fuc-GM1(d18:1/16:0) glycolipid
• and more

 

 

Types of compounds and spectra

Pie chart of types of compounds and spectra found in NIST23

Credit: NIST MSDC

 

 

 

 

 

MS Interpreter

Connect peaks to structures

Screenshot of MS Interpreter

Hybrid Search

Identify compounds not in the library

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NIST/EPA/NIH EI-MS Library, 2023 release

394,054 electron ionization (EI) spectra

• 347,100 compounds, 46,954 replicate spectra
• 40,231 more compounds than NIST 20

491,790 retention index (RI) values

• 180,610 RI compounds – 40 K increase
• 153,472 compounds with both RI & MS

Thousands of new compounds of analytical interest

Measured at NIST, thoroughly evaluated

Loliolide plant metabolite

Pretomanid antibiotic

Gardenia amide flavor/fragrance

• Human and plant metabolites
• Flavor/fragrance – food
• Drugs and their metabolites
• Forensics, toxins

• Pesticides – contaminants
• Industrial chemicals
• Petrochemicals
• Surfactants, lipids … and more

 

NISTMS.exe user interface

• Hybrid Search - Identify compounds not in the library
• New AI retention index estimates

 

 

New compound selection process

New evaluation process

New library building method

• Select compounds, measure spectra
• Organize by structure
• Multiple Evaluations
• MS Interpreter
• Hybrid Search