Metabolite Annotation via Mass Spectrometry

Before annotating the features of interest described above, their calculated retention time and m/z value were compared with the experimental values of the main peaks found on the spectra extracted from the extracted ion chromatograms (EIC), which were obtained from the total ion chromatograms (TIC) of the samples. Only the features of interests that corresponded to peaks in terms of retention time and m/z value were kept for the annotation. This was performed using the molecular feature extraction algorithm of the MassHunter Workstation software – Qualitative analysis (Agilent, USA). The features were annotated using the online databases METLIN (metabolite database), KNApSAcK (plant species-metabolite relationship database [71 (link)]), HMDB (Human Metabolome Database) and PubChem (chemical database) and using published data [15 (link), 20 , 72 (link)–75 (link)]. A maximum error of 10 ppm was allowed between the neutral measured mass and the monoisotopic exact m/z values.

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Deshaies M., Lamari N., Ng C.K., Ward P, & Doohan F.M. (2022). The impact of chitosan on the early metabolomic response of wheat to infection by Fusarium graminearum. BMC Plant Biology, 22, 73.

Publication 2022

MassHunter Workstation software – Qualitative analysis

Human Metabolome Plant Retention

Corresponding Organization :

Other organizations : University College Dublin

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Variable analysis

independent variables

Calculated retention time
M/z value

dependent variables

Features of interest
Peaks in terms of retention time and m/z value

control variables

Molecular feature extraction algorithm of the MassHunter Workstation software – Qualitative analysis (Agilent, USA)
Online databases METLIN (metabolite database), KNApSAcK (plant species-metabolite relationship database), HMDB (Human Metabolome Database) and PubChem (chemical database)
Published data [15, 20, 72–75]
Maximum error of 10 ppm between the neutral measured mass and the monoisotopic exact m/z values

Annotations

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