Identification of unknown compounds from quadrupole GC-MS data using Cerno Bioscience MassWorks™

Abel, Robin J.

doi:10.1080/00085030.2014.904605

Cited by 3 publications

(3 citation statements)

References 16 publications

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“…All these criteria have been implemented in formula assignment software packages, and other techniques and software packages, such as spectral accuracy and MassWorks, have also been employed to improve the identification of small organic compounds using MS 1,12–17 . However, there is still no standard approach to data processing.…”

Section: Resultsmentioning

confidence: 99%

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A simplified strategy for molecular formula determination of chemical constituents in traditional Chinese medicines based on accurate mass, A + 1 and A + 2 isotopic peaks using Fourier transform ion cyclotron resonance mass spectrometry

Zhang

Wang

et al. 2020

Rapid Comm Mass Spectrometry

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Rationale Recently, isotopic fine structures derived from Fourier transform ion cyclotron resonance mass spectrometry have been used to determine the molecular formula for unknown compounds in many complex systems. However, a simplified strategy for molecular formula determination of chemical constituents in traditional Chinese medicines (TCMs) based on accurate mass, A + 1 and A + 2 isotopic peaks is necessary. Methods Salviae miltiorrhizae was selected as a representative species. First, the chemical constituents were chromatographically separated and their accurate masses were obtained. The A + 1 and A + 2 isotopic peaks of all chemical constituents were then also acquired. Finally, the chemical formulae of the chemical constituents were determined. Results In the sample of Salviae miltiorrhizae, the formulae of 38 CHO‐containing chemical constituents were quickly determined, and all chemical constituents were identified using their tandem mass spectrometric data. Moreover, the method was validated by comparison of the A + 1 and A + 2 isotopic peaks, their fragmentation patterns and the retention times of six selected standard substances. Conclusions The results demonstrate that the described strategy performs well for molecular formula determination of chemical constituents in TCMs. This also indicates that this method will be meaningful for the structural identification of chemical constituents of TCMs.

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Section: Resultsmentioning

confidence: 99%

“…In recent years, various approaches and software, such as spectral accuracy and MassWorks, respectively, have been used to improve the identification of small organic compounds using MS 1,12–17 . In these approaches, isotope abundance information is the major parameter required for chemical formula determination 18,19 .…”

Section: Introductionmentioning

confidence: 99%

A simplified strategy for molecular formula determination of chemical constituents in traditional Chinese medicines based on accurate mass, A + 1 and A + 2 isotopic peaks using Fourier transform ion cyclotron resonance mass spectrometry

Zhang

Wang

et al. 2020

Rapid Comm Mass Spectrometry

View full text Add to dashboard Cite

show abstract

“…The improved ∆m of the QqQMS system is possible thanks to the data calibration performed by the MassWorks software. While the application of internal calibrants used in the QqQMS system was necessary to improve mass accuracy due to stability issues with the mass spectrometer [10], previous reports using single quadrupole mass spectrometers indicate that a similar level of performance could be also be achieved by using external calibrants [11,12,13] (that is, calibrants not added to the sample). Thus, calibration is a key step in the correct determination of accurate masses in MassWorks.…”

Section: Resultsmentioning

confidence: 99%

Method for the Routine Determination of Accurate Masses by Triple Quadrupole Mass Spectrometry

Segura

Barry

Eysseric

et al. 2018

MPs

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Abstract:A new method for the measurement of accurate masses using direct infusion in an electrospray-triple quadrupole mass spectrometer is presented and compared to the traditional method using high-resolution mass spectrometry. The proposed method uses internal calibrants and post-acquisition calibration of the mass spectrum signal using the MassWorks software to determine accurate masses. Then, based on parameters such as elemental composition, number of double bond equivalents, and type of ion (even-or odd-electron), etc., a list of potential molecular formula candidates are generated and ranked according to spectral accuracy, (i.e., similarity between the calibrated profile and theoretical isotopic patterns). Experiments using six diverse synthesis products showed that mass accuracy in the Quattro Premier triple quadrupole mass spectrometer (QqQMS) was ≤9.2 mDa and spectral accuracy was ≥90.6%. According to both mass accuracy tolerance (±10 mDa) and spectral accuracy, the correct molecular formula was ranked in the top seven compounds out of up to 32 potential candidates. When considering the context of the synthesis reaction, only one formula was possible. In summary, results showed that the measurement of spectral accuracy in a low-resolution instrument such as the triple quadrupole was strongly dependent on the signal intensity and the presence of interfering peaks in the profile mass range window. This study suggests that use of triple quadrupole mass spectrometry followed by post-acquisition calibration can be an economical and robust approach compared to the traditional method using high-resolution mass spectrometers for the measurement of accurate masses in routine applications using small organic molecules at microgram-per-litter concentrations in relatively clean matrices.

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Impurity profiling of Cefteram pivoxil based on Fourier transform ion cyclotron resonance MS

Yue

Wang

Zhao

et al. 2020

Journal of Pharmaceutical and Biomedical Analysis

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Identification of unknown compounds from quadrupole GC-MS data using Cerno Bioscience MassWorks™

Cited by 3 publications

References 16 publications

A simplified strategy for molecular formula determination of chemical constituents in traditional Chinese medicines based on accurate mass, A + 1 and A + 2 isotopic peaks using Fourier transform ion cyclotron resonance mass spectrometry

A simplified strategy for molecular formula determination of chemical constituents in traditional Chinese medicines based on accurate mass, A + 1 and A + 2 isotopic peaks using Fourier transform ion cyclotron resonance mass spectrometry

Method for the Routine Determination of Accurate Masses by Triple Quadrupole Mass Spectrometry

Impurity profiling of Cefteram pivoxil based on Fourier transform ion cyclotron resonance MS

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