A collision cross section and exact ion mass database of the formulation constituents polyethylene glycol 400 and polysorbate 80

Fiebig, Lukas; Laux, Ralf

doi:10.1007/s12127-016-0195-2

Cited by 9 publications

(11 citation statements)

References 27 publications

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“…As most CCS calibration efforts have been done in the positive ionization mode − and few with negatively charged ions, − we utilized the negative ionization mode and nitrogen buffer gas. The mass and CCS of the calibrants are in a range from approximately m / z 300 to 1800 and 150 to 330 Å 2 , respectively.…”

Section: Resultsmentioning

confidence: 99%

Assessing Collision Cross Section Calibration Strategies for Traveling Wave-Based Ion Mobility Separations in Structures for Lossless Ion Manipulations

Conant

Zheng

et al. 2020

Anal. Chem.

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The collision cross section (CCS) is an important property that aids in the structural characterization of molecules. Here, we investigated the CCS calibration accuracy with traveling wave ion mobility spectrometry (TWIMS) separations in structures for lossless ion manipulations (SLIM) using three sets of calibrants. A series of singly negatively charged phospholipids and bile acids were calibrated in nitrogen buffer gas using two different TW waveform profiles (square and sine) and amplitudes (20, 25, and 30 V 0-p ). The calibration errors for the three calibrant sets (Agilent tuning mixture, polyalanine, and one assembled in-house) showed negligible differences using a sineshaped TW waveform. Calibration errors were all within 1−2% of the drift tube ion mobility spectrometry (DTIMS) measurements, with lower errors for sine waveforms, presumably due to the lower average and maximum fields experienced by ions. Finally, ultrahigh-resolution multipass (long path length) SLIM TWIMS separations demonstrated improved CCS calibration for phospholipid and bile acid isomers.

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Section: Resultsmentioning

confidence: 99%

Assessing Collision Cross Section Calibration Strategies for Traveling Wave-Based Ion Mobility Separations in Structures for Lossless Ion Manipulations

Conant

Zheng

et al. 2020

Anal. Chem.

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“…Unlike the RT, CCS values are independent of the used LC conditions and are unaffected by the sample matrix. Experimental CCS values (±2% tolerance) have been proven to be robust across multiple platforms and conditions, when using the same buffer gas. ,,, CCS has demonstrated to be very useful in identifying compounds as it renders, in combination with LC and HRMS data, increasing peak capacity and selectivity in complex samples while constraining false-negative and false-positive detections . However, there is currently no empirical CCS library available; thus, on the basis of CCS, compounds discovered when applying suspect or nontarget strategies cannot be identified.…”

Section: Resultsmentioning

confidence: 99%

A Refined Nontarget Workflow for the Investigation of Metabolites through the Prioritization by in Silico Prediction Tools

2019

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The application of nontargeted strategies based on high-resolution mass spectrometry (HRMS) directed toward the discovery of metabolites of known contaminants in fish is an interesting alternative to true nontarget screening. To reduce prolonged and costly laboratory experiments, recent advances in computing power have permitted the development of comprehensive knowledge-based software to predict the metabolic fate of chemicals. In addition, machinebased learning tools allow the prediction of chromatographic retention times (RT) or collision cross section (CCS) values when using ion mobility spectrometry (IMS). These tools can ease data evaluation and strengthen the confidence in the identification of compounds. The current work explores the capabilities of in silico prediction tools, refined by the use of RT and CCS prediction, to prioritize and facilitate nontarget liquid chromatography (LC)−IMS−HRMS data processing. The fate of the insecticide pirimiphos-methyl (PM) in farmed Atlantic salmon exposed to contaminated feed was used as a case study. The theoretical prediction of 60 potentially relevant biological PM metabolites permitted the prioritization of screening in different salmon tissues (liver, kidney, bile, muscle, and fat) of known and unknown PM metabolites. An average of 43 potential positives was found in the sample matrixes based on the accurate mass of protonated molecules (mass error ≤5 ppm). The application of different tolerance filters for RT (Δ ≤ 2 min) and CCS (Δ ≤ 6%) based on predicted values permitted us to reduce this number up to 66% of the features. Finally, five PM metabolites could be identified; two known metabolites (2-DAMP and N-desethyl PM) were confirmed with a standard, whereas three previously unknown metabolites (2-DAMP glucuronide, didesethyl PM, and hydroxy-2-DAMP glucuronide) were tentatively identified in different matrixes, allowing the first proposition of a metabolic pathway in fish.

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“…Using CCS as an orthogonal molecular descriptor in addition to retention time and m / z offers the opportunity to further improve the identification process, increasing selectivity, reproducibility and robustness. ,, Thus, in combination with chromatography, analytes can be characterized by three orthogonal separation techniques, obtaining a retention time, a CCS value and an accurate mass for each analyte. Unlike the retention times, CCS values are independent of the used chromatographic conditions and are not affected by the sample matrices . Consequently, the experimentally determined CCS of a given analyte is a reliable parameter to support MS-based compound identification.…”

mentioning

confidence: 99%

“…However, the use of drift times presents some limitations for their inclusion in searchable databases, as they are instrument/conditions-dependent. In contrast, CCS has been shown as a robust molecular descriptor across multiple platforms and conditions. ,, …”

mentioning

confidence: 99%

Ion-Mobility-Derived Collision Cross Section as an Additional Identification Point for Multiresidue Screening of Pesticides in Fish Feed

Regueiro¹,

Negreira²,

Berntssen³

2016

Anal. Chem.

104

120

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Ion mobility spectrometry allows for the measurement of the collision cross section (CCS), which provides information about the shape of an ionic molecule in the gas phase. Although the hyphenation of traveling-wave ion mobility spectrometry (TWIMS) with high-resolution quadrupole time-of-flight mass spectrometry (QTOFMS) has been mainly used for structural elucidation purposes, its potential for fast screening of small molecules in complex samples has not yet been thoroughly evaluated. The current work explores the capabilities of ultrahigh-performance liquid chromatography (UHPLC) coupled to a new design TWIMS-QTOFMS for the screening and identification of a large set of pesticides in complex salmon feed matrices. A database containing TWIMS-derived CCS values for more than 200 pesticides is hereby presented. CCS measurements showed high intra- and interday repeatability (RSD < 1%), and they were not affected by the complexity of the investigated matrices (ΔCCS ≤ 1.8%). The use of TWIMS in combination with QTOFMS was demonstrated to provide an extra-dimension, which resulted in increased peak capacity and selectivity in real samples. Thus, many false-positive detections could be straightforwardly discarded just by applying a maximum ΔCCS tolerance of ±2%. CCS was proposed as a valuable additional identification point in the pesticides screening workflow. Several commercial fish feed samples were finally analyzed to demonstrate the applicability of the proposed approach. Ethoxyquin and pirimiphos-methyl were identified in most of the analyzed samples, whereas tebuconazole and piperonil butoxide were identified for the first time in fish feed samples.

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A collision cross section and exact ion mass database of the formulation constituents polyethylene glycol 400 and polysorbate 80

Cited by 9 publications

References 27 publications

Assessing Collision Cross Section Calibration Strategies for Traveling Wave-Based Ion Mobility Separations in Structures for Lossless Ion Manipulations

Assessing Collision Cross Section Calibration Strategies for Traveling Wave-Based Ion Mobility Separations in Structures for Lossless Ion Manipulations

A Refined Nontarget Workflow for the Investigation of Metabolites through the Prioritization by in Silico Prediction Tools

Ion-Mobility-Derived Collision Cross Section as an Additional Identification Point for Multiresidue Screening of Pesticides in Fish Feed

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