NIST Tandem Mass Spectral Library

2020 Release
31K Compounds, 2X More than 2017
186K Precursor Ions - 1.3M Spectra
Fragmentation Methods Precursor Ion Types
27,840 HRAM (High Res Accurate Mass) Compounds 26,575 Protonated
29,890 QTOF, HCD, IT-HRAM, QqQ Compounds 12,589 Deprotonated
4
29,444 Ion Trap Compounds (Low Res., up to MS ) 10,032 Water/Ammonia Loss
246 APCI HRAM ‘Extractables and Leachables’ 24,167 Other In-Source Generated

Wide Variety of Compounds

100 Vitamin D3 p
100 Marbofloxacin C15FH15N3O4=p-C2H5N
100 Naphthalene
p 100
C13H18N=p-C9H11NO Fentanyl
Metabolite Antibiotic C8H6=p-C2H2 E&L, APCI Drug
H
O O

H F C8H9=p-C14H20N2O
OH N

50 C19H31=p-C8H14O 50 N N 50
50 N
HO
C9H13=p-C18H32O N O N C17FH18N4O3=p-H2O C6H6=p-C4H2
O

C14FH15N3O2=p-C3H5NO2

p
C19H25N2=p-C3H4O
0 0 0 0
80 120 160 200 240 280 320 360 400 230 240 250 260 270 280 290 300 310 320 330 340 350 360 370 70 80 90 100 110 120 130 140 60 90 120 150 180 210 240 270 300 330
CAS# 67-97-0 C27H44O (hr_msms_nist2020_v42) Cholecalciferol [M+H]+ HCD 35% CAS# 115550-35-1 C17H19FN4O4 (hr_msms_nist2020_v42) Marbofloxacin [M+H]+ IT CAS# 91-20-3 C10H8 (apci_msms_nist2020_v12) Naphthalene [M]+. QTOF 30V CAS# 437-38-7 C22H28N2O (hr_msms_nist2020_v42) Fentanyl [M+H]+ HCD 50% 3
2 P=385.3 -FT 35% P=363.1 P=128.1 P=337.2

Malathion Luteolin glucoside Lopinavir Fuc-GM1(d18:1/16:0)

C21H19O10=p-H2O
p 100 Flavone Glycolipid
100 Insecticide Antiviral
OH
O OH

HO O
O OH
O HO
C6H7O3=p-C4H13O3PS2S
S O C8H14O5PS2=p-C2H6O O OH O
50 C20H15O8=p-CH6O3
50 HO
P
O HO
O
C17H13O7=p-C4H8O4
C8H13O4=p-C2H7S2O2P

0
0
280 300 320 340 360 380 400 420 440 460
90 120 150 180 210 240 270 300 330
CAS# 4261-42-1 C21H20O11 (hr_msms_nist2020_v42) Isoorientin [M+H]+ IT-FT 35%
CAS# 121-75-5 C10H19O6PS2 (hr_msms_nist2020_v42) Malathion [M+H]+ HCD
P=449.1
10% 6 P=331

Types of Compounds and Spectra MS Interpreter

Connect Peaks to Structures
Surfactants,
Forensics Contaminants 75%(+) 25%(-)
Bioactive Lipids 32% MS2 in-source
Sugars and Glycans
Peptides 8% MS3 and MS4
Pesticides Over wide energy range
Metabolites
(human and
Drugs
plant)
6,000 human
metabolites

Hybrid Search - Identify Compounds Not in the Library

http://chemdata.nist.gov