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Understanding the Structural Complexity of Dissolved Organic Matter: isomeric diversity

Abstract

In the present work, the advantages of TIMS-FT-ICR MS and FT-ICR MS/MS to address the isomeric content of DOM are studied. While the MS spectra allowed the observation of a high number of peaks (e.g., PAN-L: 5,004 and PAN-S: 4,660), over 4x features were observed in IMS-MS domain (e.g., PAN-L: 22,015; PAN-S: 20,954). Assuming a total general formula of CxHyN0-3O0-19S0-1, 3,066 and 2,830 chemical assignments were made in a single infusion experiment for PAN-L and PAN-S, respectively. Most of the identified chemical compounds (~80%) corresponded to highly conjugated oxygen compounds (O1-O20). TIMS-FT-ICR MS provided a lower estimate of the number of structural and conformational isomers (e.g., an average of 6-10 isomers per chemical formula were observed). Moreover, when tandem MS/MS is performed at the level of nominal mass (i.e., 1Da isolation), further estimation of the number of isomers based on unique fragmentation patterns and core fragments suggested that multiple structural isomers could have very closely related CCS (~40 per chemical formula). These studies demonstrate the need for ultrahigh resolution TIMS mobility scan functions (e.g., R = 200-500) in addition to tandem MS/MS isolation strategies.

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Publication details

The article was received on 02 Dec 2018, accepted on 04 Feb 2019 and first published on 06 Feb 2019


Article type: Paper
DOI: 10.1039/C8FD00221E
Citation: Faraday Discuss., 2019, Accepted Manuscript

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    Understanding the Structural Complexity of Dissolved Organic Matter: isomeric diversity

    D. Leyva , L. Valadares, J. Porter, J. Wolff, R. Jaffè and F. Fernandez-Lima, Faraday Discuss., 2019, Accepted Manuscript , DOI: 10.1039/C8FD00221E

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