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Open AccessArticle

Generation of a Collision Cross Section Library for Multi-Dimensional Plant Metabolomics Using UHPLC-Trapped Ion Mobility-MS/MS

1
Department of Biochemistry, Bond Life Sciences Center, University of Missouri, Columbia, MO 65211, USA
2
Solutions Development, Bruker Daltonics, 28359 Bremen, Germany
*
Author to whom correspondence should be addressed.
Metabolites 2020, 10(1), 13; https://doi.org/10.3390/metabo10010013
Received: 27 September 2019 / Revised: 9 December 2019 / Accepted: 13 December 2019 / Published: 24 December 2019
(This article belongs to the Special Issue Compound Identification of Small Molecules)
The utility of metabolomics is well documented; however, its full scientific promise has not yet been realized due to multiple technical challenges. These grand challenges include accurate chemical identification of all observable metabolites and the limiting depth-of-coverage of current metabolomics methods. Here, we report a combinatorial solution to aid in both grand challenges using UHPLC-trapped ion mobility spectrometry coupled to tandem mass spectrometry (UHPLC-TIMS-TOF-MS). TIMS offers additional depth-of-coverage through increased peak capacities realized with the multi-dimensional UHPLC-TIMS separations. Metabolite identification confidence is simultaneously enhanced by incorporating orthogonal collision cross section (CCS) data matching. To facilitate metabolite identifications, we created a CCS library of 146 plant natural products. This library was generated using TIMS with N2 drift gas to record the TIMSCCSN2 of plant natural products with a high degree of reproducibility; i.e., average RSD = 0.10%. The robustness of TIMSCCSN2 data matching was tested using authentic standards spiked into complex plant extracts, and the precision of CCS measurements were determined to be independent of matrix affects. The utility of the UHPLC-TIMS-TOF-MS/MS in metabolomics was then demonstrated using extracts from the model legume Medicago truncatula and metabolites were confidently identified based on retention time, accurate mass, molecular formula, and CCS. View Full-Text
Keywords: collision cross section; CCS; trapped ion mobility spectrometry; TIMS; mass spectrometry; natural products; adducts; metabolomics collision cross section; CCS; trapped ion mobility spectrometry; TIMS; mass spectrometry; natural products; adducts; metabolomics
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Schroeder, M.; Meyer, S.W.; Heyman, H.M.; Barsch, A.; Sumner, L.W. Generation of a Collision Cross Section Library for Multi-Dimensional Plant Metabolomics Using UHPLC-Trapped Ion Mobility-MS/MS. Metabolites 2020, 10, 13.

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