NIST/EPA/NIH EI-MS LIBRARY
2023 Release
40K N EW NIST M EASURED /EVALUATED COMPOUNDS
394K Electron Ionization (EI) Spectra

492K Retention Index (RI) Values• 347,100 Compounds, 46,954 Replicate Spectra c• 40 K More Compounds than NIST 20• 153K RI Compounds with EI, >40 K Increase• AI-RI Estimates for All EI Compounds

C OMPOUNDS S ELECTED FOR A NALYTICAL R ELEVANCEF ULLY E VALUATED WITH D ERIVATIVES , R ETENTION I NDICES & C LASS I NFORMATIONCitationNewTotalWikipedia

15706227

EPA Tox29697117

Food DB

582

4273

EU Contaminants

6263

15149

Protein Data Bank

1194

4716

Human Metabolite DB1992

9393

PFAS

161

749

Adams (Essential Oils)

2136

2136

Myocotoxin ENN A

Plant Stilbenoid

Compound
Data

Original

Collections
MethylRI Averages
TMS

AI-RI Estimates
RI Measured

Piperitol with TMS/Me Derivatives (TFA, Acetyl not shown)

E NHANCEMENTS

Compound/Spectrum Lookup

Hit List

New: Retention
Index For All Hits
(Expt’l or AI-RI*)
Select Columns
Mass Difference,
Reverse Score,
Probability, …
New: Expanded
Compound Classesc

Names

SpectraReplicatesDerivatives
StereoNIST EI LIBRARY SOFTWARE
2023 EI Release

EI MS A NALYSIS TOOLSNISTMS
FULL FEATURED MS LIBRARYSEARCH/DISPLAY PROGRAMuv

MULTIPLE SEARCH TYPES & DISPLAYMODES
5 VIEWS: SPECTRUM SEARCH, FEATURE
SEARCH, COMPARE, NAME/SPECTRUM,
USER LIBRARY

Hybrid Searchw

u Query spectrum listv Score Histogram
w Hit List –multiple values
x Query spectrum
y Query/Library Comparez Library Spectrumxyz

5 Tab Views
D ELTA M ASS => C HEMICAL F ORMULAFOR COMPOUNDS NOT FOUND IN
LIBRARY & ID CONFIRMATIONFINDS ‘MODIFIED’ LIBRARY IDSAND MASSES OF MODIFICATIONSWITH THEIR SHIFTED PEAKSUSES MW ESTIMATEMS Interpreter
CONNECT PEAKS TO PLAUSIBLE
FRAGMENTS (IN RED)CONFIRM ID
COMPUTE FRAGMENT MASSESCONNECT PEAKS TO STRUCTURESNIST Website
chemdata.nist.gov

http://chemdata.nist.gov

DMass121214161718283032345076162

Replace or Insert
H->D, C->C13, NH->O,CH->N
CH2->O, C=C->C-C
CH2->C=CH2
X-Y->X-CH2-Y
X-Y->X-O-Y
NH->S
H->F
X-Y->X-CO-Y
H->CH3O-H
X-Y->X-S-Y
H->Cl
Phenyl->Naphthyl
H->Phenyl
H->Glucose

AMDIS‘PURIFIES’
SPECTRA AND
CONNECTSTO NISTMSFREELY AVAILABLE DATA AND SOFTWARENIST Tandem Mass Spectral Library
2023 Release

51,501 Compounds, 60% More than 2020
400 K Precursor Ions – 2.4 M Spectra
Fragmentation Methods
49,590 HRAM (High Res Accurate Mass) Compounds
50,071 QTOF, HCD, IT-HRAM, QqQ Compounds
49,561 Ion Trap Compounds (Low Res., up to MS4)
561 APCI HRAM Compounds

Precursor Ion Types
44,191 Protonated
19,620 Deprotonated
14,318 Water/Ammonia Loss
44,547 Other In-Source Generated

A LL C OMPOUNDS S ELECTED FOR R ELEVANCEM EASURED AT NIST, T HOROUGHLY E VALUATED
Strictamine
Alkaloid
Perfluorodecanoic
Acid - PFAS

Neocurdione
Plant Volatile

All Spectra Shownfor Each Compound
1. Compound Name
Many Synonyms

2. All Related Spectra
All Energies
Fragmentation Types
In-Source Ions, …

Tribenoside
Vasoprotective
Drug

Citation

New

Total

Wikipedia

1618

6424

EPA Tox

3181

8146

Food DB

602

4491

EU Contaminants

6553

15818

Protein Data Bank1246

4945

Human Metabolite DB

2071

9686

PFAS90116

Full Spectrum
Selected from List
at Lower Left

All Spectrum Text
Information

Hybrid Search
Recommended for All
Tandem MS Searches

Find Related
Compounds Even if
Query is not in Library
Differences in masses
are ‘Modifications’

Query Spectrum
Shifted Library Peaks(gray->red)Contain Modification
Library Spectrum

NIST TANDEM LIBRARY SOFTWARE
2023 Tandem Release
TANDEM (MS/MS) A NALYSIS TOOLSNISTMSFILTER IDS BY SPECTRUM TYPEALL SPECTRA FOR EACHCOMPOUND IN ONE LISTMULTIPLE ENERGIESION MODESFRAGMENTATION TYPE
IN SOURCE IONS

Hybrid Search-FINDS COMPOUNDS NOT IN
LIBRARY AND CONFIRMS IDS-USES PEAKS AND LOSSES-SHOWS SHIFTED PEAKSRECOMMENDED FOR
ROUTINE USE

MS Interpreter
DIRECT ACCESSFROM NISTMS
CONNECT PEAKSTO STRUCTURE

NIST Website
Chemdata.nist.gov
FREELY AVAILABLE LIBRARIESAND SOFTWAREPFAS ILLUSTRATION: APPLICABLE TO MANY CLASSES

Chemical Formula
Calculator

Fragmentation Details

Isotope Calculator
Any resolution+/- ChargeBlack Peak: Identified
White: No ID

Find Formula from
Delta Mass
Select PeakShow Structure
Fragment

Multiple DisplayOptions

Downloadable Libraries

SoftwareAnnotated Recurrent Unidentified Spectra
Urine, Plasma/Serum (ARUS)
Tryptic Peptides (Human, …)
Oligosaccharide Libraries (Milk)
Glycopeptides (mAb, Glycan Distributions)
Acyl Carnitines

NISTMS (2019)
MS Piano (Peptide a\Annotation)
MS Pepsearch – General Search Utility
for NIST Libraries
MS Interpreter
Lib2NIST – Library Conversion

http://chemdata.nist.gov