JEOL Resources

GC-QMS Application: Analysis of Additives in Commercial Antibacterial Sheets by Combination of Thermal Desorption GC/EI and PI and msFineAnalysis iQ

Sat, 29 Apr 2023 15:58:11 GMT

MSTips No.387

Introduction

There are many plastic products around us, and they contain various additives according to their functionality. However, food-related plastic products have a direct impact on the human body and the environment, so the use of additives is restricted. Therefore, additive analysis is very important for purposes such as product quality control, cause investigation of molding defects and coloring, and market research in new product development.

A gas chromatograph-quadrupole mass spectrometer (GC-QMS) is widely used as a qualitative/quantitative analysis instrument for volatile compounds, and is very useful as a technique for additive analysis.

Usually, qualitative analysis by GC-QMS is generally performed by library database (DB) search in the measurement data of electron ionization (EI) method. However, when qualitative analysis is performed using only the similarity index search with the library spectrum, a plurality of significant candidates may be obtained depending on the compound, or an erroneous candidate may be selected as the identification results. In this case, it is effective to confirm molecular ions by soft ionization (SI) method including photoionization (PI) method. However, two types of measurement data, the EI method and the SI method, are obtained for one sample, making data analysis more complicated.

We have developed an integrated qualitative analysis software that can quickly and automatically analyze the two data automatically. It is called "msFineAnalysis iQ". In this MSTips, thermal desorption GC/MS measurements of a commercial antibacterial lunch box product are performed and the integrated qualitative analysis results are reported using msFineAnalysis iQ.

Experimental

As a sample, a commercial antibacterial sheet for lunch boxes (made of polypropylene) containing the natural antibacterial compound "mustard extract" as a food additive was used. A GC-QMS (JMS-Q1600GC UltraQuad™ SQ-Zeta, manufactured by JEOL Ltd.) was used for the measurement. A pyrolyzer (PY-3030D, manufactured by Frontier Laboratories) was used for sample pretreatment, and the temperature of the heating furnace was raised from 50°C to 360°C at a rate of 20°C per minute. Table 1 shows the detailed measurement conditions. The analysis was performed using msFineAnalysis iQ (manufactured by JEOL Ltd.), an integrated qualitative analysis software dedicated to GC-QMS.

JMS-Q1600GC UltraQuadTM SQ-Zeta

Table 1 Measurement condition

Results and Discussion

Figure 1 Total ion current chromatograms

Figure 1 shows the results of thermal desorption GC/MS measurement of commercial antibacterial sheets for lunch boxes. Figure 2 shows the mass spectrum of peak [010]. An ion with m/z 362, which is presumed to be a molecular ion, was clearly detected by the PI method, although the EI method showed a very small signal. Table 2 shows the integrated analysis result list (top 5 candidates) by msFineAnalysis iQ. From this result, the compound of peak [010] was estimated to be "Octicizer". This compound was presumed to be a plasticizer added to soften the polypropylene resin that is the base material of this sheet.

Furthermore, Figure 3 shows the mass spectrum of peak [002]. An ion with m/z 99, presumed to be a molecular ion, was detected by both the EI and PI methods. Table 3 shows the integrated analysis result list (top 5 candidates) by msFineAnalysis iQ. "Ally Isothiocyanate", which ranked first in the search results, obtained highly accurate estimation results comprehensively, including not only similarity index but also retention index and isotope matching. This ingredient is a typical "mustard extract". In addition, peak [020] is a compound with a relatively large molecular weight of the molecular ion m/z 662, and was presumed to be "Tris(2,4-di-tert-butylphenyl) phosphate". This compound is a typical antioxidant used in food grade resins. In addition, many additive compounds were detected, such as the typical antioxidant "BHT", the ultraviolet absorber "Tricaprylin", and the natural resin rosin "Abietic acid" and its related compounds.

Figure 2 Mass spectra of peak [010]

Table 2 Integrated qualitative analysis result of peak [010]

Figure 3 Mass spectra of peak [002]

Table 3 Integrated qualitative analysis result of peak [002]

Conclusion

In this report, an example of integrated analysis by msFineAnalysis iQ was reported for the purpose of qualitative analysis of various additive compounds in food plastic products. msFineAnalysis iQ uses not only library DB search but also multiple identification functions such as retention index and isotope matching, so highly accurate qualitative analysis is possible. This software is expected to improve qualitative accuracy and efficient analysis work in GC-QMS analysis.

GC-QMS Application: GC/EI and PI Integrated analysis of water-based inks using msFineAnalysis iQ

Sat, 29 Apr 2023 15:46:29 GMT

MSTips No.395

Introduction

A gas chromatograph-quadrupole mass spectrometer (GC-QMS) is widely used as a qualitative/quantitative analysis device for volatile compounds, and is very useful as a technique for additive analysis.

Usually, qualitative analysis by GC-QMS is generally performed by library database (DB) search in the measurement data of electron ionization (EI) method. However, when qualitative analysis is performed using only the similarity index with the library spectrum, a plurality of significant candidates may be obtained depending on the compound, or an erroneous candidate may be selected as the identification result. Therefore, it is effective to confirm molecular ions by soft ionization (SI) method including photoionization (PI) method. In this case, two types of measurement data, the EI method and the SI method, are obtained for a single sample, making data analysis more complicated. Therefore, an integrated qualitative analysis software that can quickly and automatically analyze the two types of data is desired. This is the reason why we have developed msFineAnalysis iQ.

In this MSTips, GC/MS measurements of water-based inks for commercial inkjet printers are performed, and the results of integrated qualitative analysis of the obtained measurement data using msFineAnalysis iQ are reported.

Experimental

A water-based ink (magenta) for inkjet printers was used as the sample. A GC-QMS (JMS-Q1600GC UltraQuad™ SQ-Zeta, manufactured by JEOL Ltd.) was used for the measurement. 1 μL of the undiluted sample was injected into the GC, and the EI method and the PI method were used as ionization methods. Table 1 shows the detailed measurement conditions. The analysis was performed using msFineAnalysis iQ (manufactured by JEOL Ltd.), an integrated qualitative analysis software dedicated to GC-QMS.

JMS-Q1600GC UltraQuadTM SQ-Zeta

Table 1 Measurement condition

Results and Discussion

Figure 1 shows the GC/MS measurement results of water-based ink (magenta). The two peaks with early elution times were presumed to be water as solvent and isopropyl alcohol (IPA) as penetrant. Furthermore, a broad peak detected around 9 minutes retention time was presumed to be glycerin as a drying inhibitor. And then, ''Surfynol 104'', a type of surfactant intended for wetting/penetrating, foaming/defoaming functions in water-based ink, was also detected.

Figure 1 Total ion current chromatograms

Figure 2 shows the mass spectrum of the [ID:008] peak. A correlated mass spectrum was confirmed for both the EI method and the PI method. Table 2 shows the integrated analysis result list (top 5 candidates) by msFineAnalysis iQ. From this result, the compound of peak [ID:008] was estimated to be "Ethanol, 1-(2-butoxyethoxy)-". This compound was presumed to be a kind of solvent contained in water-based ink.

In addition, Figure 3 shows the EI mass spectrum of the peak [ID:009] and the result of isotope matching of the molecular ion (m/z 113) with "Caprolactam", which was the first hit in the library search. Table 3 shows the integrated analysis result list (top 5 candidates) by msFineAnalysis iQ. In the search results, highly accurate estimation results were obtained. This compound t was presumed to be “Caprolactam" which is a condensation monomer compound of water-soluble polyamide resin.

Figure 2 Mass spectra of peak [008]

Table 2 Integrated qualitative analysis result of peak [008]

Figure 3 Mass spectra of peak [009]

Table 3 Integrated qualitative analysis result of peak [009]

Conclusion

In this report, an example of integrated qualitative analysis by msFineAnalysis iQ was reported for the purpose of compositional analysis of major constituents in water-based ink. msFineAnalysis iQ uses not only library DB search but also multiple identification functions such as retention index and isotope matching, so highly accurate qualitative analysis is possible. This software is expected to improve qualitative accuracy and efficient analysis work in GC-QMS analysis.

GC-QMS Application: Differential analysis in two different types of water-based ink products using msFineAnalysis iQ

Sat, 29 Apr 2023 15:28:04 GMT

MSTips No.396

Introduction

In this case, two types of measurement data, the EI method and the SI method, are obtained for a single sample, making data analysis more complicated. Therefore, an integrated qualitative analysis software that can quickly and automatically analyze the two types of data is desired. This is the reason why we have developed msFineAnalysis iQ.

In our previous report, MSTips No. 395, we reported an example of integrated qualitative analysis using msFineAnalysis iQ for major constituents in water-based ink. Furthermore, in this report, we report an example of difference analysis in two different types of water-based ink products.

Experimental

Two water-based inks for inkjet printers, magenta and cyan, were used as samples. A GC-QMS (JMS-Q1600GC UltraQuad™ SQ-Zeta, manufactured by JEOL Ltd.) was used for the measurement. 1 μL of the undiluted sample was injected into the GC, and the EI method and the PI method were used as ionization methods. Table 1 shows the detailed measurement conditions. Analysis was performed using the difference analysis function of msFineAnalysis iQ (manufactured by JEOL Ltd.), an integrated qualitative analysis software dedicated to GC-QMS.

JMS-Q1600GC UltraQuad™ SQ-Zeta

Table 1 Measurement condition

Result and Discussion

Figure 1 shows the GC/MS measurement results of water-based inks (magenta and cyan). The upper row is the total ion current chromatogram (TICC) of magenta and the lower row of cyan. For both aqueous inks, the two peaks with early elution times were presumed to be water as solvent and isopropyl alcohol (IPA) as penetrant. In addition, the broad peak detected around 9 minutes retention time was glycerin as a drying inhibitor. And then, ''Surfynol 104'', a type of surfactant intended for wetting/penetrating, foaming/defoaming functions in water-based ink, was also detected.

Figure 1 Total ion current chromatograms

Figure 2 shows TICC enlargements and volcano plots for retention times from 5 to 13 minutes obtained by the difference analysis function of msFineAnalysis iQ. A number of minute peaks were detected overlapping with the broad peak of glycerol at a retention time of around 9 minutes. Table 2 shows the integrated analysis result list. From these results, 11 kinds of compounds were qualitatively obtained through both samples.

A volcano plot is a scatter plot that can visualize characteristic compounds between samples, with the intensity ratio (Log2(B/A)) on the horizontal axis and the statistical reproducibility (-Log10(p-value) on the vertical axis ) respectively. This time, the left area of the volcano plot shows the compounds specifically included in cyan and the right area in magenta. The compounds specifically contained in each sample were caprolactam for magenta, and four compounds for cyan, including ID: 005 "Ethanol, 2,2'-oxybis- (diethylene glycol)".

Figure 3 shows the mass spectrum of the peak of [ID:007]. An ion of m/z 121, presumed to be a molecular ion, could be detected on both EI and PI mass spectra. Table 3 shows the integrated analysis result list (top 5 candidates) by msFineAnalysis iQ. From this result, the peak [ID:007] was presumed to be "Benzenamine, N-ethyl- ". This compound was presumed to be a kind of solvent contained in water-based ink.

Figure 2 Volcano plot of variance compound analysis result

Table 2 Integrated qualitative analysis result of peak

Figure 3 Mass spectra of peak [007]

Table 3 Integrated qualitative analysis result of peak [007]

Conclusion

In this report, we reported an example of difference analysis by msFineAnalysis iQ for major constituents in two colors (cyan and magenta) of water-based inks. msFineAnalysis iQ uses not only library DB search but also multiple identification functions such as retention index and isotope matching, so highly accurate qualitative analysis is possible. This software is expected to improve qualitative accuracy and efficient analysis work in GC-QMS analysis.

msFineAnalysis Series Brochure

Fri, 12 Jun 2020 10:42:30 GMT

The msFineAnalysis series is an automatic qualitative analysis software that enables "integrated analysis" by combining the library database (DB) search using EI data and molecular weight confirmation using soft ionization data.

msFineAnalysis iQ is designed for low resolution integer mass data analysis, and msFineAnalysis is designed for high resolution exact mass data analysis. Each package improves analysis accuracy, shortens work hours, and improves work efficiency.

JEOL Resources

GC-QMS Application: Analysis of Additives in Commercial Antibacterial Sheets by Combination of Thermal Desorption GC/EI and PI and msFineAnalysis iQ

MSTips No.387

Introduction

Experimental

Results and Discussion

Conclusion

GC-QMS Application: GC/EI and PI Integrated analysis of water-based inks using msFineAnalysis iQ

MSTips No.395

Introduction

Experimental

Results and Discussion

Conclusion

GC-QMS Application: Differential analysis in two different types of water-based ink products using msFineAnalysis iQ

MSTips No.396

Introduction

Experimental

Result and Discussion

Conclusion

msFineAnalysis Series Brochure

Please click below to download the brochure