Ion mobility derived collision cross section as an additional measure to support the rapid analysis of abused drugs and toxic compounds using electrospray ion mobility time-of-flight mass spectrometry

Lian, Ru; Zhang, Fang; Zhang, Yurong; Wu, Zhongping; Ye, Haiying; Ni, Chunfang; Lv, Xiaobao; Guo, Yinlong

doi:10.1039/c7ay02808c

Cited by 21 publications

(24 citation statements)

References 26 publications

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“…In consideration of the DTIM- study, most compounds are in accordance and show only little deviation. For example, CCS values of fenuron, flufenacet, and others differ less than 1% from the CCS values provided by Regueiro et al 12 The CCS values published by Bijlsma et al, 42 Lian et al, 43 Zheng et al, 44 and Møllerup et al 45 show also similar values (deviation ≤ 1%) compared to CCS values reported in this study (e.g., metalaxyl, metolachlor, and metoprolol; for details, see Table S-3). However, some deviate more than 1%, which is a common tolerance range for database searches (e.g., bisoprolol).…”

Section: ■ Results and Discussionmentioning

confidence: 90%

Comparison of CCS Values Determined by Traveling Wave Ion Mobility Mass Spectrometry and Drift Tube Ion Mobility Mass Spectrometry

Hinnenkamp¹,

Klein²,

Meckelmann³

et al. 2018

Anal. Chem.

114

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Collision cross section (CCS, Ω) values determined by ion mobility mass spectrometry (IM-MS) provide the study of ion shape in the gas phase and use of these as further identification criteria in analytical approaches. Databases of CCS values for a variety of molecules determined by different instrument types are available. In this study, the comparability of CCS values determined by a drift tube ion mobility mass spectrometer (DTIM-MS) and a traveling wave ion mobility mass spectrometer (TWIM-MS) was investigated to test if a common database could be used across IM techniques. A total of 124 substances were measured with both systems and CCS values of [M + H] and [M + Na] adducts were compared. Deviations <1% were found for most substances, but some compounds show deviations up to 6.2%, which indicate that CCS databases cannot be used without care independently from the instrument type. Additionally, it was found that for several molecules [2M + Na] ions were formed during electrospray ionization, whereas a part of them disintegrates to [M + Na] ions after passing through the drift tube and before reaching the TOF region, resulting in two signals in their drift spectrum for the [M + Na] adduct. Finally, the impact of different LC-IM-MS settings (solvent composition, solvent flow rate, desolvation temperature, and desolvation gas flow rate) were investigated to test whether they have an influence on the CCS values or not. The results showed that these conditions have no significant impact. Only for karbutilate changes in the drift spectrum could be observed with different solvent types and flow rates using the DTIM-MS system, which could be caused by the protonation at different sites in the molecule.

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Section: ■ Results and Discussionmentioning

confidence: 90%

Comparison of CCS Values Determined by Traveling Wave Ion Mobility Mass Spectrometry and Drift Tube Ion Mobility Mass Spectrometry

Hinnenkamp¹,

Klein²,

Meckelmann³

et al. 2018

Anal. Chem.

114

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“…While not an exhaustive list, a few of the larger libraries to note are: Li and colleagues' peptide database which includes >2300 CCS values,13 Pagel and colleagues' glycomics database of >900 CCS values,14 and Xu and colleagues' small molecule database containing >1400 CCS values 15. Additionally, many excellent smaller CCS libraries have been generated for lipids,16–18 primary metabolites,18–20 secondary metabolites and other natural products,18,21,22 as well as illicit substances23 among others.…”

Section: Introductionmentioning

confidence: 99%

Collision cross section compendium to annotate and predict multi-omic compound identities

et al. 2019

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“…have originally proposed an acceptable deviation of 2% between CCSs measured in samples and reference CCS values in databases [ 34 , 42 ]. Although this criterion has been applied in current LC-IMS-MS workflows intended for food or biological analysis [ [43] , [44] , [45] , [46] ], a recent inter-laboratory study has shown that the tolerance for CCS measurements can be potentially reduced to ±0.5% when using DTIMS [ 47 ]. Thus, more studies are still needed, not only to ensure that complex sample matrices do not influence the drift time and, as a consequence, affect CCS measurements [ 48 , 49 ], but also to validate or reduce the threshold of ±2% currently accepted for CCS measurements.…”

Section: Introductionmentioning

confidence: 99%

Potential of ion mobility-mass spectrometry for both targeted and non-targeted analysis of phase II steroid metabolites in urine

Hernández‐Mesa¹,

Monteau²,

Bizec³

et al. 2019

Analytica Chimica Acta: X

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In recent years, the commercialization of hybrid ion mobility-mass spectrometers and their integration in traditional LC-MS workflows provide new opportunities to extend the current boundaries of targeted and non-targeted analyses. When coupled to LC-MS, ion mobility spectrometry (IMS) provides a novel characterization parameter, the so-called averaged collision cross section (CCS, Ω), as well as improves method selectivity and sensitivity by the separation of isobaric and isomeric molecules and the isolation of the analytes of interest from background noise. In this work, we have explored the potential and advantages of this technology for carrying out the determination of phase II steroid metabolites (i.e. androgen and estrogen conjugates, including glucuronide and sulfate compounds; n = 25) in urine samples. These molecules have been selected based on their relevance in the fields of chemical food safety and doping control, as well as in metabolomics studies. The influence of urine matrix on the CCS of steroid metabolites was evaluated in order to give more confidence to current CCS databases and support its use as complementary information to retention time (Rt) and mass spectra for compound identification. Samples were only diluted 10-fold with aqueous formic acid (0.1%, v/v) prior analysis. Only an almost insignificant effect of adult bovine urine matrix on the CCS of certain steroid metabolites was observed in comparison with calve urine matrix, which is a less complex sample. In addition, high accuracy was achieved for CCS measurements carried out over four months (ΔCCS < 1.3% for 99.8% of CCS measurements; n = 1806). Interestingly, it has been observed that signal-to-noise (S/N) ratio could be improved at least 2 or 7-fold when IMS is combined with LC-MS. In addition to the separation of isomeric steroid pairs (i.e. etiocholanolone glucuronide and epiandrosterone glucuronide, as well as 19-noretiocholanolone glucuronide and 19-norandrosterone glucuronide), steroid-based ions were also separated in the IMS dimension from co-eluting matrix compounds that presented similar mass-to-charge ratio ( m/z ). Finally, based on CCS measurements and as a proof of concept, 17α-boldenone glucuronide has been identified as one of the main metabolites resulted from boldione administration to calves.

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Ion mobility derived collision cross section as an additional measure to support the rapid analysis of abused drugs and toxic compounds using electrospray ion mobility time-of-flight mass spectrometry

Abstract: Despite recent advances in analytical techniques, high-throughput and rapid screening of abused drugs and toxic compounds is imperative.

Cited by 21 publications

References 26 publications

Comparison of CCS Values Determined by Traveling Wave Ion Mobility Mass Spectrometry and Drift Tube Ion Mobility Mass Spectrometry

Comparison of CCS Values Determined by Traveling Wave Ion Mobility Mass Spectrometry and Drift Tube Ion Mobility Mass Spectrometry

Collision cross section compendium to annotate and predict multi-omic compound identities

Potential of ion mobility-mass spectrometry for both targeted and non-targeted analysis of phase II steroid metabolites in urine

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