Rapid Visualization of Chemically Related Compounds Using Kendrick Mass Defect As a Filter in Mass Spectrometry Imaging

Abstract

Kendrick mass defect (KMD) analysis is widely used for helping the detection and identification of chemically related compounds based on exact mass measurements. We report here the use of KMD as a criterion for filtering complex mass spectrometry dataset. The method enables an automated, easy and efficient data processing, enabling the reconstruction of 2D distributions of family of homologous compounds from MSI images. We show that the KMD filtering, based on an in-house software, is suitable and robust for high resolution (full width at half-maximum, FWHM, at m/z 410 of 20 000) and very high-resolution (FWHM, at m/z 410 of 160 000) MSI data. This method has been successfully applied to two different types of samples, bacteria co-cultures and brain tissue section.

On the similarities and differences between the products of oxidation of hydrocarbons under simulated atmospheric conditions and cool-flames

“…Following these rules, we identified 1138 chemical formula in our oxidized limonene sample, which we split into three groups centred on the number of monomers, i.e. a limonene molecule with different degrees of oxidation: I (50<m/z<300); II (300<m/z<500) and III (500<m/z<700) (Kundu et al, 2012;Leungsakul et al, 2005;Nørgaard et al, 2013).…”

“…Kendrick's mass analysis (Sleno, 2012;Hughey et al, 2001;Kune et al, 2019) allows representing in two dimensions and in a new reference frame, a complex mass spectrum of an organic mixture. This reference frame is based on a mass defect calculated from structural units (CH 2 , O, CHO, ...).…”

Pseudomonas sp. COW3 Produces New Bananamide-Type Cyclic Lipopeptides with Antimicrobial Activity against Pythium myriotylum and Pyricularia oryzae

“…The molecular formula of produced compounds can be deduced from the m / z (z = 1) using an approach that combines regular Kendrick mass defect calculations with knowledge stored in the NORINE database. Briefly, the m/z of a compound is represented as coordinates in the RKMD/NKM 2D-plot and the corresponding molecular formula can be deduced [37]. The exact m/z measurements were submitted to Kendrick Formula Predictor for the computer-assisted assignment of the molecular formulae of each compound, C 53 H 92 N 8 O 14 , C 53 H 94 N 8 O 14 , C 54 H 94 N 8 O 14 and C 53 H 96 N 8 O 14 for M + H + 1065.6862, 1067.6967, 1079.6995 and 1081.7089, respectively (Figure 1, Table 1).…”

“…COW3 strain. The Kendrick mass defect method for molecular formula assignment has been used for the detection and discrimination of chemically related compounds based on their exact masses [37]. In this study, we present the first use of KMD in the discovery of novel bananamide variants.…”

“…In this context of HRMS, the Kendrick mass defect (KMD) analysis has been employed as a proof of concept for the detection, identification and discrimination of chemically related compounds on the basis of their exact masses obtained from MS [37]. The use of this method for molecular formula assignment from MS-derived exact masses is being explored for novel CLPs.…”