Einzeltreffer — DigiBib

One of the aims of untargeted metabolomics is searching for selective biomarkers of different pathophysiological conditions. Modified amino acids originated from the posttranslational modification of proteins play a key role as potential biomarkers; however, they are very often still classified as unknown after metabolite annotation. We have developed an analytical workflow for the targeted screening of these compounds using CE-ESI-MS. The workflow is based on the in-source fragmentation of molecules that produces diagnostic ions that we have collected in an open-source library. In this chapter, we describe in detail the strategy for the targeted screening of modified amino acids (MAAs), using as an example L-proline and its modified derivatives. We illustrate the strategy with two case studies in human plasma.

Titel:	In-Source Fragmentation for the Identification of Compounds by CE-ESI-TOF in Human Plasma. L-Proline as Case Study.
Autor/in / Beteiligte Person:	Mamani-Huanca, M ; Gradillas, A ; López-Gonzálvez, Á ; Barbas, C
Zeitschrift:	Methods in molecular biology (Clifton, N.J.), Jg. 2531 (2022), S. 185-202
Veröffentlichung:	Totowa, NJ : Humana Press ; <i>Original Publication</i>: Clifton, N.J. : Humana Press,, 2022
Medientyp:	academicJournal
ISSN:	1940-6029 (electronic)
DOI:	10.1007/978-1-0716-2493-7_12
Schlagwort:	Amino Acids chemistry Biomarkers Humans Plasma metabolism Metabolomics Proline
Sonstiges:	Nachgewiesen in: MEDLINE Sprachen: English Publication Type: Journal Article Language: English [Methods Mol Biol] 2022; Vol. 2531, pp. 185-202. MeSH Terms: Metabolomics* ; Proline* ; Amino Acids / chemistry ; Biomarkers ; Humans ; Plasma / metabolism References: Mamani-Huanca M, Gradillas A, Gil de la Fuente A, López-Gonzálvez A, Barbas C (2020) Unveiling the fragmentation mechanisms of modified amino acids as the key for their targeted identification. Anal Chem 92(7):4848–4857. https://doi.org/10.1021/acs.analchem.9b04313. (PMID: 10.1021/acs.analchem.9b0431332119527) ; Krane SM (2008) The importance of proline residues in the structure, stability, and susceptibility to proteolytic degradation of collagens. Amino Acids 35(4):703–710. https://doi.org/10.1007/s00726-008-0073-2. (PMID: 10.1007/s00726-008-0073-218431533) ; Hulmes DJS (2008) Collagen diversity, synthesis and assembly. In: Fratzl P (ed) Collagen. Springer, Boston, MA, pp 15–47. https://doi.org/10.1007/978-0-387-73906-9_2. (PMID: 10.1007/978-0-387-73906-9_2) ; Rebholz CM, Lichtenstein AH, Zheng Z, Appel LJ, Coresh J (2018) Serum untargeted metabolomic profile of the Dietary Approaches to Stop Hypertension (DASH) dietary pattern. Am J Clin Nutr 108(2):243–255. https://doi.org/10.1093/ajcn/nqy099. (PMID: 10.1093/ajcn/nqy099299170386669331) ; Hu BH, Martin M (1999) Capillary electrophoresis of peptides and proteins. In: Millner P (ed) High-resolution chromatography: a practical approach school of biochemistry and molecular biology. University of Leeds, Leeds, pp 77–118. ISBN 10: 0199636486. ; Domingo-Almenara X, Montenegro-Burke JR, Guijas C, Majumder ELW, Benton HP, Siuzdak G (2019) Autonomous METLIN-guided in-source fragment annotation for untargeted metabolomics. Anal Chem 91(5):3246–3253. https://doi.org/10.1021/acs.analchem.8b03126. (PMID: 10.1021/acs.analchem.8b03126306818306637741) ; Mamani-Huanca M, Gil de la Fuente A, Otero A, Gradillas A, Godzien J, Barbas C, López-Gonzálvez A (2021) Enhancing confidence of metabolite annotation in capillary electrophoresis-mass spectrometry untargeted metabolomics with relative migration time and in-source fragmentation. J Chromatogr A 1635:461758. https://doi.org/10.1016/j.chroma.2020.461758. (PMID: 10.1016/j.chroma.2020.46175833302137) ; De Vijlder T, Valkenborg D, Lemière F, Romijn EP, Laukens K, Cuyckens F (2018) A tutorial in small molecule identification via electrospray ionization-mass spectrometry: the practical art of structural elucidation. Mass Spectrom Rev 37(5):607–629. https://doi.org/10.1002/mas.21551. (PMID: 10.1002/mas.2155129120505) ; Parcher JF, Wang M, Chittiboyina AG, Khan IA (2018) In-source collision-induced dissociation (IS-CID): applications, issues, and structure elucidation with single-stage mass analyzers. Drug Test Anal 10(1):28–36. https://doi.org/10.1002/dta.2249. (PMID: 10.1002/dta.224928719153) ; Zhang P, Chan W, Ang IL, Wei R, Lam MMT, Lei KMK et al (2019) Revisiting fragmentation reactions of protonated α-amino acids by high-resolution electrospray ionization tandem mass spectrometry with collision-induced dissociation. Sci Rep 9(1):6453. https://doi.org/10.1038/s41598-019-42777-8. (PMID: 10.1038/s41598-019-42777-8310155716478932) Contributed Indexing: Keywords: Diagnostic ion; Identification; In-source fragmentation; Modified L-prolines Substance Nomenclature: 0 (Amino Acids) ; 0 (Biomarkers) ; 9DLQ4CIU6V (Proline) Entry Date(s): Date Created: 20220808 Date Completed: 20220810 Latest Revision: 20220907 Update Code: 20231215

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In-Source Fragmentation for the Identification of Compounds by CE-ESI-TOF in Human Plasma. L-Proline as Case Study.