Yessotoxin analogues in several strains of Protoceratium reticulatum in Japan determined by liquid chromatography–hybrid triple quadrupole/linear ion trap mass spectrometry
Toshiyuki SuzukiYoshifumi HorieKazuhiko KoikeMasayuki SatakeYasukatsu OshimaMitsunori IwatakiSadaaki Yoshimatsu
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Abstract Recently, linear ion traps (LITs) have been combined with quadrupole (Q), time‐of‐flight (TOF) and Fourier transform ion cyclotron resonance (FT‐ICR) mass spectrometery (MS). LITs can be used either as ion accumulation devices or as commercially available, stand‐alone mass spectrometers with MS n capabilities. The combination of triple quadrupole MS with LIT technology in the form of an instrument of configuration QqLIT, using axial ejection, is particularly interesting, because this instrument retains the classical triple quadrupole scan functions such as selected reaction monitoring (SRM), product ion (PI), neutral loss (NL) and precursor ion (PC) while also providing access to sensitive ion trap experiments. For small molecules, quantitative and qualitative analysis can be performed using the same instrument. In addition, for peptide analysis, the enhanced multiply charged (EMC) scan allows an increase in selectivity, while the time‐delayed fragmentation (TDF) scan provides additional structural information. Various methods of operating the hybrid instrument are described for the case of the commercial Q TRAP (AB/MDS Sciex) and applications to drug metabolism analysis, quantitative confirmatory analysis, peptides analysis and automated nanoelectrospray (ESI‐chip‐MS) analysis are discussed. Copyright © 2004 John Wiley & Sons, Ltd.
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A new approach was recently introduced to improve the structure elucidation power of tandem mass spectrometry simulating the MS 3 of ion trap mass spectrometry system overcoming the different drawbacks of the latter. The fact that collision induced dissociation in the triple quadrupole mass spectrometer system provides richer fragment ions compared to those achieved in the ion trap mass spectrometer system utilizing resonance excitation. Moreover, extracting comprehensive spectra in the ion trap needs multistage fragmentation, whereas similar fragment ions may be acquired from one stage product ion scan using the triple quadrupole mass spectrometer. The new strategy was proven to enhance the qualitative performance of tandem mass spectrometry for structural elucidation of different chemical entities. In the current study we are endeavoring to prove our hypothesis of the efficiency of the new pseudo-MS 3 technique via its comparison with the MS 3 mode of ion trap mass spectrometry system. Ten pharmacologically and synthetically important ( E )-3-(dimethylamino)-1-arylprop-2-en-1-ones (enaminones 4a–j ) were chosen as model compounds for this study. This strategy permitted rigorous identification of all fragment ions using triple quadrupole mass spectrometer with sufficient specificity. It can be used to elucidate structures of different unknown components. The data presented in this paper provide clear evidence that our new pseudo-MS 3 may simulate the MS 3 of ion trap spectrometry system.
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Triple quadrupole mass spectrometers are generally considered the instrument of choice for quantitative analysis. However, for the analysis of large peptides we have encountered some cases where, as the data presented here would indicate, ion trap mass spectrometers may be a good alternative. In general, specificity and sensitivity in bioanalytical liquid chromatography/mass spectrometry (LC/MS) assays are achieved via tandem MS (MS/MS) utilizing collision-induced dissociation (CID) while monitoring unique precursor to product ion transitions (i.e. selected reaction monitoring, SRM). Due to the difference in CID processes, triple quadrupoles and ion traps often generate significantly different fragmentation spectra of product ion species and intensities. The large peptidic analytes investigated here generated fewer fragments with higher relative abundance on the ion trap as compared to those generated on the triple quadrupole, resulting in lower limits of detection on the ion trap.
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Abstract Mass spectrometers based on ion separation using electrodynamic quadrupolar fields have been dominant in the evolution of the field of mass spectrometry. This chapter discusses triple quadrupole mass spectrometers and quadrupole ion trap mass spectrometers, two of the most important and commercially successful instruments in the history of mass spectrometry. An overview of the principles of operation is discussed in terms of the Mathieu stability diagram, a well‐known graphical representation to determine whether ions will have stable or unstable trajectories in a radio frequency (RF) electric field. A brief introduction of tandem mass spectrometry (MS/MS) is also presented. After the general introduction, each type of instrument is discussed individually. A brief historical background is provided for each type of instrument. Finally, there is an overview of the wide array of methods to perform MS/MS experiments.
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Abstract A novel LC/MS/MS method that uses multiple ion monitoring (MIM) as a survey scan to trigger the acquisition of enhanced product ions (EPI) on a hybrid quadrupole‐linear ion trap mass spectrometer (Q TRAP) was developed for drug metabolite identification. In the MIM experiment, multiple predicted metabolite ions were monitored in both Q1 and Q3. The collision energy in Q2 was set to a low value to minimize fragmentation. Results from analyzing ritonavir metabolites in rat hepatocytes demonstrate that MIM‐EPI was capable of targeting a larger number of metabolites regardless of their fragmentation and retained sensitivity and duty cycle similar to multiple reaction monitoring (MRM)‐EPI. MIM‐based scanning methods were shown to be particularly useful in several applications. First, MIM‐EPI enabled the sensitive detection and MS/MS acquisition of up to 100 predicted metabolites. Second, MIM‐MRM‐EPI was better than MRM‐EPI in the analysis of metabolites that undergo either predictable or unpredictable fragmentation pathways. Finally, a combination of MIM‐EPI and full‐scan MS (EMS), as an alternative to EMS‐EPI, was well suited for routine in vitro metabolite profiling. Overall, MIM‐EPI significantly enhanced the metabolite identification capability of the hybrid triple quadrupole‐linear ion trap LC/MS. Copyright © 2008 John Wiley & Sons, Ltd.
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Abstract A new type of quadrupole linear ion trap mass spectrometer, Q TRAP™ LC/MS/MS system (Q TRAP™), was evaluated for its performance in two studies: firstly, the in vitro metabolism of gemfibrozil in human liver microsomes, and, secondly, the quantification of propranolol in rat plasma. With the built‐in information‐dependent‐acquisition (IDA) software, the instrument utilizes full scan MS in the ion trap mode and/or constant neutral loss scans as survey scans to trigger product ion scan (MS 2 ) and MS 3 experiments to obtain structural information of drug metabolites ‘on‐the‐fly’. Using this approach, five metabolites of gemfibrozil were detected in a single injection. This instrument combines some of the unique features of a triple quadrupole mass spectrometer, such as constant neutral loss scan, precursor ion scan and multiple reaction monitoring (MRM), together with the capability of a three‐dimensional ion trap. Therefore, it becomes a powerful instrument for metabolite identification. The fast duty cycle in the ion trap mode allows the use of full product ion scan for quantification. For the quantification of propranolol, both MRM mode and full product ion scan in the ion trap mode were employed. Similar sensitivity, reproducibility and linearity values were established using these two approaches. The use of the product ion scan mode for quantification provided a convenient tool in selecting transitions for improving selectivity during the method development stage. Copyright © 2003 John Wiley & Sons, Ltd.
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This report evaluates the use of a quadrupolar ion trap for quantitation in a bioanalytical laboratory. The evaluation was accomplished with the cross-validation of an LC–MS–MS quantitative method previously validated on a triple quadrupole mass spectrometer. The method was a multi-level determination of the anti-obesity drug, orlistat, in human plasma. The method has been refined previously on a triple quadrupole instrument to provide rapid sample throughput with robust reproducibility at sub-nanogram detection limits. Optimization of the method on the ion trap required improved chromatographic separation of orlistat from interfering plasma matrix components coextracted during the initial liquid–liquid extraction of plasma samples. The ion trap produces full-scan collision-induced dissociation mass spectra containing characteristic orlistat fragment ions that are useful for quantitation. Data collection on the ion trap required a precursor ion isolation width of 3.0 Da and optimal quantitative results were obtained when three fragment ions were monitored with a 1.8 Da window for each ion. Although a direct cross-validation between the ion trap and the tandem triple quadrupole mass spectrometer was not possible, quantitative results for orlistat comparable to those obtained from the triple quadrupole instrument were achieved by the ion trap with the modified method. The limit of quantitation for orlistat in plasma on the ion trap was 0.3 ng ml−1 with a linear dynamic range of 0.3 to 10 ng ml−1. Precision and accuracy varied from 4 to 15% over the quantitation range. The overall results provide an example of the utility of an ion trap in bioanalytical work.
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The use of a Q-q-Q(linear ion trap) instrument to obtain product ion spectra is described. The instrument is based on the ion path of a triple quadrupole mass spectrometer with Q3 operable as either a conventional RF/DC quadrupole mass filter or a linear ion trap mass spectrometer with axial ion ejection. This unique ion optical arrangement allows de-coupling of precursor ion isolation and fragmentation from the ion trap itself. The result is a high sensitivity tandem mass spectrometer with triple quadrupole fragmentation patterns and no inherent low mass cut-off. The use of the entrance RF-only section of the instrument as accumulation ion trap while the linear ion trap mass spectrometer is scanning enhances duty cycles and results in increased sensitivities by as much as a factor of 20. The instrument is also capable of all of the triple quadrupole scans including multiple-reaction monitoring (MRM) as well as precursor and constant neutral loss scanning. The high product ion scanning sensitivity allows the recording of useful product ion spectra near the MRM limit of quantitation.
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Quadrupole ion trap
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