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Untargeted Molecular Discovery in Primary Metabolism: Collision Cross Section as a Molecular Descriptor in Ion Mobility-Mass Spectrometry.

Analytical chemistry (2018-11-20)
Charles M Nichols, James N Dodds, Bailey S Rose, Jaqueline A Picache, Caleb B Morris, Simona G Codreanu, Jody C May, Stacy D Sherrod, John A McLean
ABSTRACT

In this work, we established a collision cross section (CCS) library of primary metabolites based on analytical standards in the Mass Spectrometry Metabolite Library of Standards (MSMLS) using a commercially available ion mobility-mass spectrometer (IM-MS). From the 554 unique compounds in the MSMLS plate library, we obtained a total of 1246 CCS measurements over a wide range of biochemical classes and adduct types. Resulting data analysis demonstrated that the curated CCS library provides broad molecular coverage of metabolic pathways and highlights intrinsic mass-mobility relationships for specific metabolite superclasses. The separation and characterization of isomeric metabolites were assessed, and all molecular species contained within the plate library, including isomers, were critically evaluated to determine the analytical separation efficiency in both the mass ( m/ z) and mobility (CCS/ΔCCS) dimension required for untargeted metabolomic analyses. To further demonstrate the analytical utility of CCS as an additional molecular descriptor, a well-characterized biological sample of human plasma serum (NIST SRM 1950) was examined by LC-IM-MS and used to provide a detailed isomeric analysis of carbohydrate constituents by ion mobility.

MATERIALS
Product Number
Brand
Product Description

Sigma-Aldrich
Mass Spectrometry Metabolite Library, Supplied by IROA Technologies
Sigma-Aldrich
IROA TruQuant IQQ Workflow Kit, Supplied by IROA Technologies
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Fatty Acid Metabolite Library of Standards, Supplied by IROA Technologies
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Bile Acid/Carnitine/Sterol Metabolite Library of Standards, Supplied by IROA Technologies
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Organic Acid Metabolite Library of Standards, Supplied by IROA Technologies
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MSMLS Plate 1 (Water Soluble), Supplied by IROA Technologies
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MSMLS Plate 2 (Water Soluble), Supplied by IROA Technologies
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MSMLS Plate 3 (Water Soluble), Supplied by IROA Technologies
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MSMLS Plate 7 (Lipophilic), Supplied by IROA Technologies
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MSMLS Plate 6 (Lipophilic), Supplied by IROA Technologies
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MSMLS Plate 4 (Water Soluble), Supplied by IROA Technologies
Sigma-Aldrich
MSMLS Plate 5 (Water Soluble), Supplied by IROA Technologies
Sigma-Aldrich
LSMLS Plate 2 (Water Soluble), Supplied by IROA Technologies
Sigma-Aldrich
LSMLS Plate 1 (Water Soluble), Supplied by IROA Technologies
Sigma-Aldrich
LSMLS Plate 3 (Water Soluble), Supplied by IROA Technologies
Sigma-Aldrich
LSMLS Plate 4 (Water Soluble), Supplied by IROA Technologies
Sigma-Aldrich
LSMLS Plate 5 (Water Soluble), Supplied by IROA Technologies
Sigma-Aldrich
LSMLS Plate 6 (Lipophilic), Supplied by IROA Technologies
Sigma-Aldrich
LSMLS Plate 7 (Lipophilic), Supplied by IROA Technologies
Sigma-Aldrich
Large Scale Metabolite Library, Supplied by IROA Technologies