QqQ and Q-TOF liquid chromatography mass spectrometry direct aqueous analysis of herbicides and their metabolites in water

Lucini, Luigi; Pellegrino, Roberto Maria; Cimino, Nicola; Kane, David; Pretali, Luca

doi:10.1016/j.ijms.2015.08.017

Cited by 6 publications

(8 citation statements)

References 26 publications

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“…MS-based absolute quantification of isotopically labeled metabolites is usually performed on QQQ instruments due to their excellent sensitivities and extended linear dynamic ranges [30,31]. Even though recent instrumental improvements of ion sources and detectors have led to increased use of TOF or QTOF hybrid platforms for quantitative LC-MS detection, there is still a lack of cross-platform metabolic studies [24,25,32]. In this work, we performed a systematic and comparative study for the quantification of metabolite pools and determination of isotopologue distributions of a representative cross-section of intracellular compounds using absolute and relative LC-QQQ and -QTOF analysis.…”

Section: Discussionmentioning

confidence: 99%

“…Whereas this information is basically sufficient to perform 13 C MFA of networks with known reaction stoichiometry [2,5,12], the accurate detection of isotope mass spectra in complex sample matrices still demands high spectral accuracy and high resolution of applied LC-MS platforms [21,22]. Even though triple quadrupole tandem mass spectrometry (QQQ-MS/MS) provides excellent sensitivity and specificity, it also has limited unit mass resolution and does not provide structural information and identification of non-targeted compounds [23,24]. By contrast, quadrupole time-of-flight high-resolution mass spectrometers (QTOF-HRMS) exhibit excellent mass accuracies (up to ±5 ppm) and also provide elemental composition and structural elucidation of non-targeted compounds [24,25].…”

Section: Introductionmentioning

confidence: 99%

“…Even though triple quadrupole tandem mass spectrometry (QQQ-MS/MS) provides excellent sensitivity and specificity, it also has limited unit mass resolution and does not provide structural information and identification of non-targeted compounds [23,24]. By contrast, quadrupole time-of-flight high-resolution mass spectrometers (QTOF-HRMS) exhibit excellent mass accuracies (up to ±5 ppm) and also provide elemental composition and structural elucidation of non-targeted compounds [24,25]. Complementary approaches using HRMS for interference-free measurements of isotopic mass spectra and MS/MS for precise quantification of corresponding absolute concentrations [26,27] are typically time-consuming and require multiple analytical MS platforms, which may not always exist in interdisciplinary research groups.…”

Section: Introductionmentioning

confidence: 99%

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HILIC-Enabled 13C Metabolomics Strategies: Comparing Quantitative Precision and Spectral Accuracy of QTOF High- and QQQ Low-Resolution Mass Spectrometry

et al. 2019

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Dynamic 13C-tracer-based flux analyses of in vivo reaction networks still require a continuous development of advanced quantification methods applying state-of-the-art mass spectrometry platforms. Utilizing alkaline HILIC chromatography, we adapt strategies for a systematic quantification study in non- and 13C-labeled multicomponent endogenous Corynebacterium glutamicum extracts by LC-QTOF high resolution (HRMS) and LC-QQQ tandem mass spectrometry (MS/MS). Without prior derivatization, a representative cross-section of 17 central carbon and anabolic key intermediates were analyzed with high selectivity and sensitivity under optimized ESI-MS settings. In column detection limits for the absolute quantification range were between 6.8–304.7 (QQQ) and 28.7–881.5 fmol (QTOF) with comparable linearities (3–5 orders of magnitude) and enhanced precision using QQQ-MRM detection. Tailor-made preparations of uniformly (U)13C-labeled cultivation extracts for isotope dilution mass spectrometry enabled the accurate quantification in complex sample matrices and extended linearities without effect on method parameters. Furthermore, evaluation of metabolite-specific m+1-to-m+0 ratios (ISR1:0) in non-labeled extracts exhibited sufficient methodical spectral accuracies with mean deviations of 3.89 ± 3.54% (QTOF) and 4.01 ± 3.01% (QQQ). Based on the excellent HILIC performance, conformity analysis of time-resolved isotopic enrichments in 13C-tracer experiments revealed sufficient spectral accuracy for QQQ-SIM detection. However, only QTOF-HRMS ensures determination of the full isotopologue space in complex matrices without mass interferences.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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HILIC-Enabled 13C Metabolomics Strategies: Comparing Quantitative Precision and Spectral Accuracy of QTOF High- and QQQ Low-Resolution Mass Spectrometry

et al. 2019

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“…Due to the large and excessive use of herbicides, the problem of herbicide residues is gaining increasing attention. HPLC/MS is a routine method to determine the residue of herbicides in agrifoods and the environment . In a recent work, we tried to develop a quantitative method using UHPLC/MS to determine three herbicides (metolachlor, flufenacet and napropamide) in tea.…”

Section: Resultsmentioning

confidence: 99%

“…HPLC/MS is a routine method to determine the residue of herbicides in agrifoods and the environment. [11][12][13][14] In a recent work, we tried to develop a quantitative method using UHPLC/MS to determine three herbicides (metolachlor, flufenacet and napropamide) in tea. As we know, matrix components of a sample usually negatively affect the analytical measurement of the target compound in HPLC/MS, the so-called matrix effect.…”

Section: Observation Of the Interferencesmentioning

confidence: 99%

Identification of new interferences leached from plastic microcentrifuge tubes in electrospray ionization mass spectrometry

Chai

Chen

Gao

et al. 2019

Rapid Comm Mass Spectrometry

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Rationale The incredible sensitivity of the modern mass spectrometry instrument enables scientists to detect a large number of molecules ranging from small organic compounds to biological macromolecules. However, the same sensitivity often throws up challenges with respect to background interferences and contaminants. The identification and source of these contaminants is very important for reducing background contamination and ensuring the accuracy of the analysis results. Methods The interfering compounds were analyzed by high‐performance liquid chromatography coupled with a hybrid quadrupole‐orbitrap mass spectrometer. The structural analysis was conducted by obtaining the accurate masses of precursors and their fragment ions. The retention time and MS/MS spectrum of one of the interfering compounds (N‐lauryldiethanolamine) were compared with an authentic standard to reach an unequivocal structural assignment. Results The interferences (m/z 274 and 318 in positive mode) were observed during the analysis of herbicides in tea samples by electrospray ionization mass spectrometry (ESI‐MS). Their structures were identified to be N‐lauryldiethanolamine and N‐(2‐hydroxyethyl)‐N‐(2‐(2‐hydroxyethoxy)ethyl)dodecylamine by fragmentation interpretation and further confirmed by a standard compound. These interferences were found to be leached from the plastic microcentrifuge tubes used during sample pretreatment. The plastic tubes from two of the five suppliers tested were found to contain these two interferences. Conclusions In this work, we presented an example about the observation, identification and source of interferences in ESI‐MS. The N‐lauryldiethanolamine and other ethoxylated aliphatic alkylamines are common plastic antistatic agents. They possess high proton affinity so that they show a strong response in ESI positive mode. In order to avoid their interference during mass spectrometric analysis we need to choose plastic tubes (or other plastic materials) that do not contain such antistatic agents.

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Comparison of high-resolution mass spectrometry acquisition methods for the simultaneous quantification and identification of per- and polyfluoroalkyl substances (PFAS)

Partington,

Rana,

Szabo

et al. 2023

Anal Bioanal Chem

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QqQ and Q-TOF liquid chromatography mass spectrometry direct aqueous analysis of herbicides and their metabolites in water

Cited by 6 publications

References 26 publications

HILIC-Enabled 13C Metabolomics Strategies: Comparing Quantitative Precision and Spectral Accuracy of QTOF High- and QQQ Low-Resolution Mass Spectrometry

HILIC-Enabled 13C Metabolomics Strategies: Comparing Quantitative Precision and Spectral Accuracy of QTOF High- and QQQ Low-Resolution Mass Spectrometry

Identification of new interferences leached from plastic microcentrifuge tubes in electrospray ionization mass spectrometry

Comparison of high-resolution mass spectrometry acquisition methods for the simultaneous quantification and identification of per- and polyfluoroalkyl substances (PFAS)

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