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8 February / March 2021


The Evolution of Data Independent Analysis: Complex Sample Analysis Using UPLC Ion Mobility Mass Spectrometry


M. McCullagh1 1


2 3 , Russell Mortishire-Smith1 C. A. M. Pereira2 and J. H. Yariwake3 . Waters Corporation, Stamford Avenue, Altrincham Road, Wilmslow, SK9 4AX. UK.


Centro Universitario Central Paulista – UNICEP, Rua Miguel Petroni, 5111, Sao Carlos, SP 13563-470 Brazil. Universidade de São Paulo, Instituto de Química de São Carlos, Caixa Postal 780, 13560-970, São Carlos, SP, Brazil.


Abstract


Non-targeted screening is a well-established analytical strategy. However, overcoming sample complexity remains a significant challenge. Over the last two decades, high resolution mass spectrometry (HRMS) and liquid chromatography (LC) have evolved, providing increased peak capacity to resolve sample complexity. Ion mobility (IM) separation provides both a third dimension of resolution and collision cross section values (CCSs); an additional analyte descriptor. Here, we review LC-MS technology advances applied to medicinal plant screening. Ultra-performance liquid chromatography ion mobility mass spectrometry (UPLC-IM-MS) reduces analysis cycle time, enhances peak capacity and facilitates identification of isomeric, ‘known’ and ‘known-unknown’ analytes to generate enhanced speciation profiles.


Introduction.


LC-MS techniques which use high resolution mass measurements are important tools for the identification of the constituents in complex samples such as medicinal or agriculturally important plants and generation of a phytochemical profile. Due to technology evolution, over the past two decades there has been an increase in the prevalence of non-targeted screening assays which use accurate mass data. The use of accurate mass measurements for precursor ions, particularly for small molecules, instils greater confidence in compound confirmation, since the elemental composition of a detected analyte can be determined. An increase in identification specificity can also be achieved through generation of accurate mass product ion information. In the case of data-independent non-targeted screening, acquisitions are commonly performed where two data channels are acquired simultaneously (MSE


),


the first contains precursor ion information, and the second data channel is acquired using a collision energy ramp, to generate fragment ions which can be correlated with


Figure 1. Schematic of Q-IM-oa-TOF.


their precursor ions on the basis of retention time (tr


) alignment. Such a strategy facilitates the generation of accurate mass precursor and fragment ion structural elucidation information, without the requirement to produce a target list. Both informatics and MS instrumentation advances have led to an increase in the use of high-resolution mass spectrometry (HRMS), including orthogonal acceleration time-of-flight


(oa-TOF) and quadrupole time of flight (Q-TOF) platforms and are fully described elsewhere [1-4]. A conventional Q-oa-TOF- MS platform incorporates a quadrupole (used for precursor mass selection, MS/ MS and quantitation), a collision cell and a time of flight resolving mass analyser, which incorporates reflectron technology to increase the time of flight path length and subsequent mass resolution. For


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