JEOL Resourceshttps://www.jeolusa.com/RESOURCES/Analytical-Instruments/Documents-DownloadsAnalysis of Organometallic Compounds by Field Desorption (FD) and the AccuTOF™ GC-Alphahttps://www.jeolusa.com/RESOURCES/Analytical-Instruments/Documents-Downloads/analysis-of-organometallic-compounds-by-field-desorption-fd-and-the-accutof-gc-alphaAccuTOF™ GCSun, 25 Feb 2024 11:42:07 GMTField Desorption (FD) is demonstrated as a useful way to obtain mass spectra for many organometallic complexes.<h2>Summary</h2> <p>Field Desorption (FD) is demonstrated as a useful way to obtain mass spectra for many organometallic complexes.</p> <h2>Introduction</h2> <p>FD is one of the softest ionization methods available for mass spectrometry, often producing a molecular ion for compounds that fragment readily when analyzed by other ionization methods. FD is well suited for the analysis of organometallic compounds.</p> <p>Samples deposited onto the FD emitter, a wire with carbon microneedles, are desorbed by passing current through the wire. Electron tunneling occurs at the high electric field at the tip of the microneedles to produce molecular ions. Cation adducts such as [M + Na]+ may also be observed. Fragmentation is less common with FD than for other ionization methods, but fragments may still be observed for certain compounds.</p> <h2>Experimental</h2> <p>The combination Electron ionization (EI)/Field ionization (FI)FI/Field desorption (FD) ion source was autotuned in FI mode using octamethyltetrasiloxane introduced through the reference sample inlet. A JEOL 10μm FI/FD emitter was used for all measurements. Three platinum complexes and one rhodium complex were selected for analysis. Approximately 1 mg of each sample was dissolved in 1 mL of dichloromethane. Samples were deposited onto JEOL FD emitters by using the Field Desorption Sampling Kit, which consists of an optical microscope, an FD probe holder, and an x,y,z-manipulator to facilitate sample application with a liquid junction from a 10μL- syringe.</p> <p>The emitter current was increased from 0 to 50 mA at a rate of 51.2 mA min<sup>1</sup> for a total analysis time of 0.98 minutes per sample. Reserpine was applied to the emitter as an internal mass reference standard. Mass spectra were acquired using the combination EI/FI/FD ion source for the range covering <em>m/z</em> 50 to <em>m/z</em> 1600 at a spectral acquisition rate of 1 spectrum per second.</p> <p>JEOL msAxel software was used for instrument control, data acquisition, mass calibration, spectral averaging, and background subtraction. Elemental compositions were determined using the abundant isotope<sup>[1]</sup> with <a href="http://massmountaineer.com">Mass Mountaineer</a> software.</p> <p>The four organometallic complexes analyzed are shown in Figure 1.</p> <p style="text-align: center;"><img alt="Figure 1. Organometallic complexes analyzed by FD." src="https://jeolusa.s3.amazonaws.com/resources_ai/Organometallic%20Compounds%2001.jpg?AWSAccessKeyId=AKIAQJOI4KIAZPDULHNL&Expires=2145934800&Signature=pyMTvpAYS9sBIPf1jf4xXxBHE20%3D" /><br /> Figure 1. Organometallic complexes analyzed by FD.</p> <h2>Results</h2> <p>FD mass spectra for the four complexes are shown in Figures 2, 3, 4, and 5. The molecular ion was observed as the base peak for each complex, with good isotopic and mass accuracy (figure insets and Table 1). Minor peaks corresponding to the ligands, chloride loss, and adducts were also observed.</p> <p style="text-align: center;"><img alt="Figure 2. FD mass spectrum of compound 1: Pt(dppe)2Cl2." src="https://jeolusa.s3.amazonaws.com/resources_ai/Organometallic%20Compounds%2002.jpg?AWSAccessKeyId=AKIAQJOI4KIAZPDULHNL&Expires=2145934800&Signature=pRItkruvt%2FSuEr29hZFrod0Odcg%3D" /><br /> Figure 2. FD mass spectrum of compound 1: Pt(dppe)<sub>2</sub>Cl<sub>2</sub>.</p> <p style="text-align: center;"><img alt="Figure 3. FD mass spectrum of compound 3: Pt(dppm)2Cl2." src="https://jeolusa.s3.amazonaws.com/resources_ai/Organometallic%20Compounds%2003.jpg?AWSAccessKeyId=AKIAQJOI4KIAZPDULHNL&Expires=2145934800&Signature=o1VtowqQNAgqcotDXRJDnAVTEYw%3D" /><br /> Figure 3. FD mass spectrum of compound 3: Pt(dppm)<sub>2</sub>Cl<sub>2</sub>.</p> <p style="text-align: center;"><img alt="Figure 4. FD mass spectrum of compound 3: Pt(Ph3P)2Cl2." src="https://jeolusa.s3.amazonaws.com/resources_ai/Organometallic%20Compounds%2004.jpg?AWSAccessKeyId=AKIAQJOI4KIAZPDULHNL&Expires=2145934800&Signature=3FpguwVORTBZCE4%2FNrCxZBGewVE%3D" /><br /> Figure 4. FD mass spectrum of compound 3: Pt(Ph<sub>3</sub>P)<sub>2</sub>Cl<sub>2</sub>.</p> <p style="text-align: center;"><img alt="Figure 5. FD mass spectrum of compound 4: RuCp(Ph3P)2Cl." src="https://jeolusa.s3.amazonaws.com/resources_ai/Organometallic%20Compounds%2005.jpg?AWSAccessKeyId=AKIAQJOI4KIAZPDULHNL&Expires=2145934800&Signature=MTk7hiSl8NGgQpFd8MAWG8FGN4A%3D" /><br /> Figure 5. FD mass spectrum of compound 4: RuCp(Ph<sub>3</sub>P)<sub>2</sub>Cl.</p> <table class="table"> <tbody> <tr> <th>Sample</th> <th>Calculated</th> <th>Measured</th> <th>Diff. (mmu)</th> <th>Diff. (ppm)</th> </tr> <tr> <td>1</td> <td>664.0361</td> <td>664.0366</td> <td>0.5</td> <td>0.75</td> </tr> <tr> <td>2</td> <td>650.0204</td> <td>650.0199</td> <td>-0.5</td> <td>-0.77</td> </tr> <tr> <td>3</td> <td>790.0834</td> <td>790.0845</td> <td>1.1</td> <td>1.39</td> </tr> <tr> <td>4</td> <td>726.0949</td> <td>726.0952</td> <td>0.3</td> <td>0.41</td> </tr> </tbody> </table> <h2>Conclusion</h2> <p>The FD option for the JEOL AccuTOF GC-Alpha mass spectrometer produced an abundant molecular ion with good mass and isotopic accuracy for each of the four complexes studied. FD analysis was easily and rapidly carried out with an analysis time of less than one minute per compound by using the combination EI/FI/FD ion source. An optional liquid introduction field ionization (LIFDI) source is also available for the analysis of air-sensitive organometallics.</p> <h2>References</h2> <ul style="list-style-type:square;"> <li>R. B. Cody, T. Fouquet. Elemental Composition Determinations Using the Abundant Isotope. Journal of the American Society for Mass Spectrometry, 2019, 30, 1321.</li> </ul> msFineAnalysis AI Novel Qualitative Analysis Software for JMS-T2000GC with AI Structural Analysishttps://www.jeolusa.com/RESOURCES/Analytical-Instruments/Documents-Downloads/msfineanalysis-qualitative-analysis-software-jms-t2000gc-ai-structural-analysismsFineAnalysis AIMon, 16 Oct 2023 14:08:51 GMTJEOL developed msFineAnalysis as qualitative analysis software for our gas chromatograph time of flight mass spectrometer (GC-TOFMS). We implemented deconvolution detection, variance component analysis, and other features in the software through updates. We have recently developed a new version of the series called msFineAnalysis AI. msFineAnalysis AI is equipped with a structural analysis method using artificial intelligence (AI), called "AI structural analysis." AI structural analysis enables the identification of molecular formulas as well as structural formulas of compounds that are not registered in the NIST 20 library (unknown compounds).<p>JEOL developed msFineAnalysis as qualitative analysis software for our gas chromatograph time of flight mass spectrometer (GC-TOFMS). We implemented deconvolution detection, variance component analysis, and other features in the software through updates. We have recently developed a new version of the series called msFineAnalysis AI. msFineAnalysis AI is equipped with a structural analysis method using artificial intelligence (AI), called "AI structural analysis." AI structural analysis enables the identification of molecular formulas as well as structural formulas of compounds that are not registered in the NIST 20 library (unknown compounds).</p> SpiralTOF Shared Instrument Applications Notebook 2023https://www.jeolusa.com/RESOURCES/Analytical-Instruments/Documents-Downloads/spiraltof-shared-instrument-applications-notebook-2023MALDI SpiralTOF™-TOFMon, 02 Oct 2023 08:32:54 GMTJMS-S3000 SpiralTOF™-plus 2.0 MALDI-TOFMS as a Shared Instrument<p><span style="font-size:11pt"><span style="line-height:107%"><span style="font-family:Calibri,sans-serif"><span style="background:white"><span style="font-family:"Lato",sans-serif"><span style="color:#777777">JMS-S3000 SpiralTOF™-plus 2.0 MALDI-TOFMS as a Shared Instrument</span></span></span></span></span></span></p> JMS-TQ4000GC for Dioxinshttps://www.jeolusa.com/RESOURCES/Analytical-Instruments/Documents-Downloads/jms-tq4000gc-for-dioxinsGC Triple-Quad MSFri, 29 Sep 2023 10:39:06 GMTDedicated SIM/SRM data quantitative analysis software for Dioxins.<p>TQ-DioK is a software dedicated for the quantitative processing, which requires simultaneous quantification of many isomers such as Dioxins and PCBs, and which requires the quantitative calculation using internal standard substances labeled with 13C isotopes. TQ-DioK has a unique GUI and functionalities that are useful for such quantitative processing.</p> Measurement of boroxine cage using JMS-S3000 SpiralTOFhttps://www.jeolusa.com/RESOURCES/Analytical-Instruments/Documents-Downloads/measurement-of-boroxine-cage-using-jms-s3000-spiraltofMALDI SpiralTOF™Thu, 24 Aug 2023 07:12:13 GMTBoroxine cages are nanometer-sized covalent cage-like molecules that utilize beroxine formation reactions. Such molecular-sized hollow structures can contain other molecules. Encapsulated molecules sometimes change their properties significantly, and various applications using them are being investigated. One of the methods for confirming the synthesis of boroxine cages is mass spectrometry, and MALDI-TOFMS is suitable because it can ionize a wide range of compounds mainly as single-charge ions. The JMS-S3000 SpiralTOF™ achieves a long flight distance of 17 m due to its unique spiral ion trajectory, and can measure low-molecular-weight compounds ionized by the MALDI method with high mass resolution and high mass accuracy. In this report, we report the accurate mass measurement of the boroxine caged 12-mer.<p>MSTips No. 369</p> <p>Boroxine cages are nanometer-sized covalent cage-like molecules that utilize beroxine formation reactions. Such molecular-sized hollow structures can contain other molecules. Encapsulated molecules sometimes change their properties significantly, and various applications using them are being investigated. One of the methods for confirming the synthesis of boroxine cages is mass spectrometry, and MALDI-TOFMS is suitable because it can ionize a wide range of compounds mainly as single-charge ions. The JMS-S3000 SpiralTOF™ achieves a long flight distance of 17 m due to its unique spiral ion trajectory, and can measure low-molecular-weight compounds ionized by the MALDI method with high mass resolution and high mass accuracy. In this report, we report the accurate mass measurement of the boroxine caged 12-mer. </p> Development of peak extraction method from a high-resolution MALDI-TOF mass spectrum by machine learning focusing on peak shape, and an application to synthetic polymer analysishttps://www.jeolusa.com/RESOURCES/Analytical-Instruments/Documents-Downloads/development-of-peak-extraction-method-from-a-high-resolution-maldi-tof-mass-spectrum-by-machine-learning-focusing-on-peak-shape-and-an-application-to-synthMALDI SpiralTOF™Thu, 24 Aug 2023 07:01:40 GMTMatrix-assisted laser desorption/ionization time-of-flight mass spectrometers (MALDI-TOFMS) is a powerful tool in the analysis of polymers. High-resolution MALDI-TOFMS facilitates the identification of polymer series by the elemental composition of repeating units and end groups, and allows the calculation of the molecular weight distribution of polymers from the ionic intensity distribution. In actual industrial material analysis, mixtures of polymers with different molecular weight disributions and end groups are analyzed.<p>MSTips No. 352</p> <p>Matrix-assisted laser desorption/ionization time-of-flight mass spectrometers (MALDI-TOFMS) is a powerful tool in the analysis of polymers. High-resolution MALDI-TOFMS facilitates the identification of polymer series by the elemental composition of repeating units and end groups, and allows the calculation of the molecular weight distribution of polymers from the ionic intensity distribution. In actual industrial material analysis, mixtures of polymers with different molecular weight disributions and end groups are analyzed.</p> Structural Analysis of Phospholipids in Egg Yolk using JMS-S3000 SpiralTOF with TOF-TOF Optionhttps://www.jeolusa.com/RESOURCES/Analytical-Instruments/Documents-Downloads/structural-analysis-of-phospholipids-in-egg-yolk-using-jms-s3000-spiraltof-with-tof-tof-optionMALDI SpiralTOF™-TOFThu, 24 Aug 2023 06:50:37 GMTPhospholipids are one of the major components of egg yolk. In this study, we extracted phospholipids from the egg yolk and tried to analyze their structures with the TOF-TOF option of the JMS-S3000 SpiralTOF.<p>MSTips No. 185</p> <p>Phospholipids are one of the major components of egg yolk. In this study, we extracted phospholipids from the egg yolk and tried to analyze their structures with the TOF-TOF option of the JMS-S3000 SpiralTOF™.</p> JEOL GC-MS Soft Ionization Mass Spectra Collectionhttps://www.jeolusa.com/RESOURCES/Analytical-Instruments/Documents-Downloads/jeol-gc-ms-soft-ionization-mass-spectra-collectionIntroductionTue, 30 May 2023 14:36:58 GMTA comparison of electron ionization and soft ionization methods for GC-MS applications Chemical Ionization (CI) Photoionization (PI) Field Ionization (FI)<h2>A comparison of electron ionization and soft ionization methods for GC-MS applications</h2> <ul> <li>Chemical Ionization (CI)</li> <li>Photoionization (PI)</li> <li>Field Ionization (FI)</li> </ul> <h3>Please click below to download the PDF file</h3> GC-QMS Application: Analysis of Additives in Commercial Antibacterial Sheets by Combination of Thermal Desorption GC/EI and PI and msFineAnalysis iQhttps://www.jeolusa.com/RESOURCES/Analytical-Instruments/Documents-Downloads/analysis-thermal-desorption-gcei-pi-msfineanalysis-iqmsFineAnalysis IQSat, 29 Apr 2023 15:58:11 GMTIn 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.<h4>MSTips No.387</h4> <h2>Introduction</h2> <p>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.</p> <p>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.</p> <p>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.</p> <p>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.</p> <h2>Experimental</h2> <p>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.</p> <p style="text-align: center;"><img alt="JMS-Q1600GC UltraQuadTM SQ-Zeta" src="https://jeolusa.s3.amazonaws.com/resources_ai/mstips_387_01.jpg?AWSAccessKeyId=AKIAQJOI4KIAZPDULHNL&Expires=2145934800&Signature=Joewmpym1OkzrOt82%2Fiz%2FzO2Zxw%3D" style="width: 312px; height: 168px;" /><br /> <strong>JMS-Q1600GC UltraQuadTM SQ-Zeta</strong></p> <p style="text-align: center;"><img alt="Table 1 Measurement condition" src="https://jeolusa.s3.amazonaws.com/resources_ai/mstips_387_02.jpg?AWSAccessKeyId=AKIAQJOI4KIAZPDULHNL&Expires=2145934800&Signature=Lxq0znNZwrZVXTCydulE5AU7kYE%3D" style="width: 1503px; height: 389px;" /><br /> <strong>Table 1 Measurement condition</strong></p> <h2>Results and Discussion</h2> <p style="text-align: center;"><img alt="Figure 1 Total ion current chromatograms" src="https://jeolusa.s3.amazonaws.com/resources_ai/mstips_387_03.jpg?AWSAccessKeyId=AKIAQJOI4KIAZPDULHNL&Expires=2145934800&Signature=SNFdX%2FEIBVnty2iYa9gsI7%2FXaZc%3D" style="width: 2181px; height: 756px;" /><br /> <strong>Figure 1 Total ion current chromatograms</strong></p> <p>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 <em>m/z</em> 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.</p> <p>Furthermore, Figure 3 shows the mass spectrum of peak [002]. An ion with <em>m/z</em> 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.</p> <p style="text-align: center;"><img alt="Figure 2 Mass spectra of peak [010]" src="https://jeolusa.s3.amazonaws.com/resources_ai/mstips_387_04.jpg?AWSAccessKeyId=AKIAQJOI4KIAZPDULHNL&Expires=2145934800&Signature=D1YkT%2Bey8deDwl5TL%2FBcAiBim6A%3D" style="width: 1645px; height: 728px;" /><br /> <strong>Figure 2 Mass spectra of peak [010]</strong></p> <p style="text-align: center;"><img alt="Table 2 Integrated qualitative analysis result of peak [010]" src="https://jeolusa.s3.amazonaws.com/resources_ai/mstips_387_05.jpg?AWSAccessKeyId=AKIAQJOI4KIAZPDULHNL&Expires=2145934800&Signature=ZmdZYfnL3BU4pOn5KiidtlBRydg%3D" style="width: 1778px; height: 279px;" /><br /> <strong>Table 2 Integrated qualitative analysis result of peak [010]</strong></p> <p style="text-align: center;"><img alt="Figure 3 Mass spectra of peak [002]" src="https://jeolusa.s3.amazonaws.com/resources_ai/mstips_387_06.jpg?AWSAccessKeyId=AKIAQJOI4KIAZPDULHNL&Expires=2145934800&Signature=Uwj%2BQxp%2BuapzgP6H4LlHmSFsQM0%3D" style="width: 1636px; height: 728px;" /><br /> <strong>Figure 3 Mass spectra of peak [002]</strong></p> <p style="text-align: center;"><img alt="Table 3 Integrated qualitative analysis result of peak [002]" src="https://jeolusa.s3.amazonaws.com/resources_ai/mstips_387_07.jpg?AWSAccessKeyId=AKIAQJOI4KIAZPDULHNL&Expires=2145934800&Signature=eGfiOIipcdplStJuY8aLsN5MKl4%3D" style="width: 1883px; height: 279px;" /><br /> <strong>Table 3 Integrated qualitative analysis result of peak [002]</strong></p> <h2>Conclusion</h2> <p>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.</p> GC-QMS Application: GC/EI and PI Integrated analysis of water-based inks using msFineAnalysis iQhttps://www.jeolusa.com/RESOURCES/Analytical-Instruments/Documents-Downloads/gc-qms-application-gcei-pi-integrated-analysis-msfineanalysis-iqmsFineAnalysis IQSat, 29 Apr 2023 15:46:29 GMTIn 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.<h4>MSTips No.395</h4> <h2>Introduction</h2> <p>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.</p> <p>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.</p> <p>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.</p> <h2>Experimental</h2> <p>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.</p> <p style="text-align: center;"><img alt="JMS-Q1600GC UltraQuadTM SQ-Zeta" src="https://jeolusa.s3.amazonaws.com/resources_ai/mstips_387_01.jpg?AWSAccessKeyId=AKIAQJOI4KIAZPDULHNL&Expires=2145934800&Signature=Joewmpym1OkzrOt82%2Fiz%2FzO2Zxw%3D" style="width: 312px; height: 168px;" /><br /> <strong>JMS-Q1600GC UltraQuadTM SQ-Zeta</strong></p> <p style="text-align: center;"><img alt="Table 1 Measurement condition" src="https://jeolusa.s3.amazonaws.com/resources_ai/MSTips_395_07.jpg?AWSAccessKeyId=AKIAQJOI4KIAZPDULHNL&Expires=2145934800&Signature=KqVv5%2BYUqQC%2BMfZAiTvsty12vNI%3D" style="width: 1585px; height: 256px;" /><br /> <strong>Table 1 Measurement condition</strong></p> <h2>Results and Discussion</h2> <p>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.</p> <p style="text-align: center;"><img alt="Figure 1 Total ion current chromatograms" src="https://jeolusa.s3.amazonaws.com/resources_ai/MSTips_395_02.jpg?AWSAccessKeyId=AKIAQJOI4KIAZPDULHNL&Expires=2145934800&Signature=%2FZom8fGu80j3rOBj%2F4kETVBlHf0%3D" style="width: 2241px; height: 756px;" /><br /> <strong>Figure 1 Total ion current chromatograms</strong></p> <p>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.</p> <p>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.</p> <p style="text-align: center;"><img alt="Figure 2 Mass spectra of peak [008]" src="https://jeolusa.s3.amazonaws.com/resources_ai/MSTips_395_03.jpg?AWSAccessKeyId=AKIAQJOI4KIAZPDULHNL&Expires=2145934800&Signature=gmH8cZNaw2Ch0wa2BQLzIWspsaY%3D" style="width: 1691px; height: 728px;" /><br /> <strong>Figure 2 Mass spectra of peak [008]</strong></p> <p style="text-align: center;"><img alt="Table 2 Integrated qualitative analysis result of peak [008]" src="https://jeolusa.s3.amazonaws.com/resources_ai/MSTips_395_04.jpg?AWSAccessKeyId=AKIAQJOI4KIAZPDULHNL&Expires=2145934800&Signature=d%2F%2FttuqbHt5NorOVioyilDB7YGg%3D" style="width: 2135px; height: 307px;" /><br /> <strong>Table 2 Integrated qualitative analysis result of peak [008]</strong></p> <p style="text-align: center;"><img alt="Figure 3 Mass spectra of peak [009]" src="https://jeolusa.s3.amazonaws.com/resources_ai/MSTips_395_05.jpg?AWSAccessKeyId=AKIAQJOI4KIAZPDULHNL&Expires=2145934800&Signature=AKdWacdF9BIELb5cBCX5SvISOVY%3D" style="width: 1705px; height: 696px;" /><br /> <strong>Figure 3 Mass spectra of peak [009]</strong></p> <p style="text-align: center;"><img alt="Table 3 Integrated qualitative analysis result of peak [009]" src="https://jeolusa.s3.amazonaws.com/resources_ai/MSTips_395_06.jpg?AWSAccessKeyId=AKIAQJOI4KIAZPDULHNL&Expires=2145934800&Signature=MofgI6e2Usv3LgMeieAk5OOVdiE%3D" style="width: 2067px; height: 320px;" /><br /> <strong>Table 3 Integrated qualitative analysis result of peak [009]</strong></p> <h2>Conclusion</h2> <p>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.</p>