the many forms of nist 2020 ms libraries · nist tandem mass spectral library 2020 release 31k...
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The Many Forms of NIST 2020 MS Libraries
Steve SteinNIST Mass Spectrometry Data CenterBiomolecular Measurement Division
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Key MS Library Qualities
• Coverage• How big is it – NO!• Contains spectra of interest – YES!
• at conditions of interest
• Quality• Can you rely on it?• All spectra curated, intercompared using best possible software
• Software• Find and confirm identification• Assists if compound not in library
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Tandem Library
EI Library
Available Chemicals
Coverage: Compound Selection
N
N N
N
CH3O
O
CH3
CH3
RYYVLZVUVIJVGH-UHFFFAOYSA-N
InChI
Wikipedia
HMDB
KEGG
FoodDB
EPA/FDA Lists
Drug Bank
30+ Collections
...
Combine & Rank
Acquire
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GC/MS AMDISCustomLibrary
2nd
Evaluator
Chemicals of Interest
Available Chemicals
Chemical Inventory
Hold
3nd
Evaluator
NIST 2020
Acquire
Spectra & RI
InChIKey
Structures, Names
Resolve Inconsistencies
AcceptReject
Select Best Replicate
QC Software
Final Evaluator
Assemble
For all evaluations:Structure Search
Hybrid SearchMS Interpreter
Quality: EI Evaluation
TandemYang MOD 2:15Liang WOB 2:30
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MS INTERPRETER
CONNECT PEAKS TO
STRUCTURES
MAJOR UPDATE
NISTMS.EXE
USER INTERFACE
HYBRID SEARCH
FOR COMPOUNDS NOT
IN LIBRARY
NEW AI RETENTION INDEX
ESTIMATES
SOFTWARE
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Hybrid SearchIdentify Compounds Not in Library
MOD pm 3:50: Cooper et al.
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OcinaplonAnxiolytic
drug
1,000s of New Compounds of Analytical InterestHuman & Plant MetabolitesFlavor/Fragrance – FoodDrugs & their MetabolitesForensics, ToxinsPesticides –ContaminantsIndustrial Chemicals Petrochemicals, Surfactants, Lipids, …
Also TMS, Ac and Me Derivatives
UWA-101Parkinson’s
drug
MK-212Serotonin
Agonist
PretomanidAntibiotic
Gardenia amideFlavor/Fragrance
BenfuresateHerbicide
LoliolidePlant
Metabolite
NIST/EPA/NIH EI MS Library – NIST 20
306,869 Compounds, 43,774 Replicate Spectra
40 K More Compounds than NIST 17
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NIST Tandem Mass Spectral Library2020 Release
31K Compounds, 2X More than 2017186K Precursor Ions - 1.3M Spectra
Compounds: Fragmentation Methods27,840 HRAM (High Res Accurate Mass)29,890 QTOF, HCD, IT-HRAM, QqQ29,444 Ion Trap (Low Res., up to MS4)246 APCI HRAM ‘Extractables and Leachables’
Precursor Ion Types26,575 Protonated12,589 Deprotonated10,032 Water/Ammonia Loss24,167 Other In-Source Generated
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CAS# 4261-42-1 C21H20O11 (hr_msms_nist2020_v42) Isoorientin [M+H]+ IT-FT 35%
P=449.1
280 300 320 340 360 380 400 420 440 4600
50
100
C17H13O7=p-C4H8O4
C20H15O8=p-CH6O3
C21H19O10=p-H2O
OH
HO
O
O
O
OH
HO
HO
HO
OH
OH
CAS# 121-75-5 C10H19O6PS2 (hr_msms_nist2020_v42) Malathion [M+H]+ HCD
10% 6 P=331
90 120 150 180 210 240 270 300 3300
50
100
C6H7O3=p-C4H13O3PS2
C8H13O4=p-C2H7S2O2P
C8H14O5PS2=p-C2H6O
p
S
P
O
O
OO
S
O
O
CAS# 67-97-0 C27H44O (hr_msms_nist2020_v42) Cholecalciferol [M+H]+ HCD 35%
2 P=385.3
80 120 160 200 240 280 320 360 4000
50
100
C9H13=p-C18H32O
C19H31=p-C8H14O
p
H
H
HO
CAS# 115550-35-1 C17H19FN4O4 (hr_msms_nist2020_v42) Marbofloxacin [M+H]+ IT
-FT 35% P=363.1
230 240 250 260 270 280 290 300 310 320 330 340 350 360 3700
50
100
C14FH15N3O2=p-C3H5NO2
C15FH15N3O4=p-C2H5N
C17FH18N4O3=p-H2ON
N
F
O
N
NO
OH
O
Vitamin D3Metabolite
CAS# 91-20-3 C10H8 (apci_msms_nist2020_v12) Naphthalene [M]+. QTOF 30V
P=128.1
70 80 90 100 110 120 130 1400
50
100
C6H6=p-C4H2
C8H6=p-C2H2
p
CAS# 437-38-7 C22H28N2O (hr_msms_nist2020_v42) Fentanyl [M+H]+ HCD 50% 3
P=337.2
60 90 120 150 180 210 240 270 300 3300
50
100
C8H9=p-C14H20N2O
C13H18N=p-C9H11NO
C19H25N2=p-C3H4Op
N
O
N
FentanylDrug
MalathionInsecticide
Luteolin glucoside Flavone
Fuc-GM1(d18:1/16:0)Glycolipid
2020 Tandem LibraryWide Range of Compounds
LopinavirAntiviral
NaphthaleneE&L, APCI
Marbofloxacin Antibiotic
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• Annotated Recurrent Unidentified Spectra (ARUS)• Good quality, RUS converted to ‘consensus’ spectra
• Annotated by Hybrid Search, then by Evaluator
• LC/MS – Milk Oligos, Urine and Plasma/Serum, Acylcarnitines
• GC/MS – RI in Essential Oils/Foods
• Available: http://chemdata.NIST.gov/• Documented in Multiple Papers
• Urine/Plasma Updated for NIST 2020 Tandem Library
Coverage:Recurring, Unidentified Spectra
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From Multiple NIST Standard Reference Materials
Plasma/Serum, Urine, MilkPos/Neg, Chemdata.NIST.gov
LC/MS ARUSHybrid Identified HRAM Spectra
Simon et al. TP 392
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Peptide Library – 2020 Version
85% increase in peptide ions 489,921 (2016) -> 911,783
25% to 36% proteome coverage
Quality – 7 quality filters1 spectrum/peptide ion
Peptide.NIST.gov
ThP 291: Sheetlin et al.
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