Capabilities and Limitations of High-Resolution Mass Spectrometry (HRMS): Time-of-flight and Orbitrap™

Kaufmann, Anton; Teale, P.

doi:10.1002/9781118696781.ch3

Cited by 11 publications

(13 citation statements)

References 67 publications

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“…Current QTOFs and QOrbitraps are more sensitive than their predecessors as a result of faster electronics, enhanced ion optics, and improved detector technologies . Recently, the use of FS-HRMS/dd-HR MS/MS using UHPLC–QOrbitrap mass spectrometry was successfully used for multiresidue pesticide analysis .…”

Section: High-resolution Mass Spectrometry (Hrms): New Concepts For P...mentioning

confidence: 99%

“…Current QTOFs and QOrbitraps are more sensitive than their predecessors as a result of faster electronics, enhanced ion optics, and improved detector technologies. 8 Recently, the use of FS-HRMS/dd-HR MS/MS using UHPLC−QOrbitrap mass spectrometry was successfully used for multiresidue pesticide analysis. 9 Although not all DDA experiments are targeted, the acquisition as illustrated in Figure 2 is coupled to a target or inclusion list of ions and their corresponding retention time windows.…”

Section: ■ Chromatography−triple Quadrupole Mass Spectrometry: Curren...mentioning

confidence: 99%

See 1 more Smart Citation

Perspectives on Liquid Chromatography–High-Resolution Mass Spectrometry for Pesticide Screening in Foods

Wong

Wang

Chow

et al. 2018

J. Agric. Food Chem.

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This perspective discusses the use of liquid chromatography coupled with high-resolution mass spectrometry (LC-HRMS) for multiresidue analysis of pesticides in foods and agricultural commodities. HRMS has the important distinction and advantage of mass-resolving power and, therefore, requires different concepts, experiments, and guidance for screening, identification, and quantitation of pesticides in complex food matrices over triple quadrupole mass spectrometry. HRMS approaches for pesticide screening, including full-scan experiments in conjunction with tandem mass spectrometry (MS/MS) experiments, are described. This approach results in the generation of chromatographic retention times and high-resolution mass spectra with accurate mass measurements that can be used to create compound databases. New data processing tools can create an efficient and optimized screening approach that can speed the analysis and identification of compounds, reduce the need for chemical standards, and harmonize pesticide analytical procedures.

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Section: High-resolution Mass Spectrometry (Hrms): New Concepts For P...mentioning

confidence: 99%

Section: ■ Chromatography−triple Quadrupole Mass Spectrometry: Curren...mentioning

confidence: 99%

Perspectives on Liquid Chromatography–High-Resolution Mass Spectrometry for Pesticide Screening in Foods

Wong

Wang

Chow

et al. 2018

J. Agric. Food Chem.

View full text Add to dashboard Cite

show abstract

“…It has become the premier analytical tool for environmental and toxicological assessment, , trace evidence investigation, , drug pharmacokinetics (PK) and pharmacodynamics (PD) analysis, , biomarker discovery and profiling, , etc., and widely contributes to the field of environmental, forensic, toxicological, pharmaceutical, and biotechnological analysis. Among the different types of mass spectrometry (MS) techniques, liquid chromatography-tandem mass spectrometry (LC-MS/MS) and high-resolution mass spectrometry (HRMS) are the most popular and widely used platforms across diverse fields. , …”

Section: Introductionmentioning

confidence: 99%

Re-Examining the Impact of Minimal Scans in Liquid Chromatography–Mass Spectrometry Analysis

Cai¹,

Yan²

2021

J. Am. Soc. Mass Spectrom.

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Liquid chromatography−mass spectrometry (LC-MS) is one of the most widely used analytical tools. High analysis volumes and sample complexity often demand more informative LC-MS acquisition schemes to improve efficiency and throughput without compromising data quality, and such a demand has been always hindered by the prerequisite that a minimum of 13−20 MS scans (data points) across an analyte peak are required for accurate quantitation. The current study systematically re-evaluated and compared the impact of different scan numbers on quantitation analysis using both triple quadrupoles mass spectrometry (TQMS) and high-resolution mass spectrometry (HRMS). Contrary to the 13−20 minimal scan prerequisite, the data obtained from a group of eight commercial drugs in the absence and presence of biological matrices suggest that 6 scans per analyte peak are sufficient to achieve highly comparable quantitation results compared to that obtained using 10 and 20 scans, respectively. The fewer minimal scan prerequisite is presumably attributed to an improved LC system and advanced column technology, better MS detector, and more intelligent peak detection and integration algorithms leading to a more symmetric peak shape and smaller peak standard deviation. As a result, more informative acquisition schemes can be broadly set up for higher throughput and more data-rich LC-MS/MS analysis as demonstrated in a hepatocyte clearance assay in which fewer MS scans executed on HRMS led to broader metabolite coverage without compromising data quality in hepatic clearance assessment. The demonstrated acquisition scheme would substantially increase the throughput, robustness, and richness of the nonregulatory analysis, which can be broadly applied in diverse fields including pharmaceutical, environmental, forensic, toxicological, and biotechnological.

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“… 1 − 4 Although high-resolution MS is the powerful technique for the measurement of tons of metabolites and production of their structural data in a short time, low reproducibility and interpretability have become the weak points for the accurate identification of compounds. 5 Meanwhile, NMR spectroscopy guarantees higher reproducibility compared to MS, but it also needs to acquire expertise for the interpretation of 1D and 2D NMR data, which has become a big barrier for novice chemists in the fields of natural products. Recently, Small Molecule Accurate Recognition Technology (SMART 2.0) has been introduced as the NMR-based machine learning study for the structural annotation of compounds in mixtures or unknown compounds.…”

Section: Introductionmentioning

confidence: 99%

Targeted Isolation of Cytotoxic Sesquiterpene Lactones from Eupatorium fortunei by the NMR Annotation Tool, SMART 2.0

et al. 2020

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Small Molecular Accurate Recognition Technology (SMART 2.0) has recently been introduced as a NMR-based machine learning tool for the discovery and characterization of natural products. We attempted targeted isolation of sesquiterpene lactones from Eupatorium fortunei with the aid of structural annotation by SMART 2.0 and chemical profiling. Eight germacrene-type ( 1–7 and 10 ) and two eudesmane-type sesquiterpene lactones ( 8 and 9 ) were isolated from the whole plant of Eupatorium fortunei . With the guidance of the results of the subfractions from E. fortunei obtained by SMART 2.0, their cytotoxic activities were evaluated against five cancer cells (SKOV3, A549, PC3, HEp-2, and MCF-7). Compounds 4 and 8 exhibited IC 50 values of 3.9 ± 1.2 and 3.9 ± 0.6 μM against prostate cancer cells, PC3, respectively. Compound 7 showed good cytotoxicity with IC 50 values of 5.8 ± 0.1 μM against breast cancer cells, MCF-7. In the present study, the rapid annotation of the mixture of compounds in a fraction by the NMR-based machine learning tool helped the targeted isolation of bioactive compounds from natural products.

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Capabilities and Limitations of High-Resolution Mass Spectrometry (HRMS): Time-of-flight and Orbitrap™

Cited by 11 publications

References 67 publications

Perspectives on Liquid Chromatography–High-Resolution Mass Spectrometry for Pesticide Screening in Foods

Perspectives on Liquid Chromatography–High-Resolution Mass Spectrometry for Pesticide Screening in Foods

Re-Examining the Impact of Minimal Scans in Liquid Chromatography–Mass Spectrometry Analysis

Targeted Isolation of Cytotoxic Sesquiterpene Lactones from Eupatorium fortunei by the NMR Annotation Tool, SMART 2.0

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