Recently, we developed a photo ionization (PI) ion source as 3 soft ionization technique for a ga... more Recently, we developed a photo ionization (PI) ion source as 3 soft ionization technique for a gas chromatography/high resolution time-of-flight mass spectrometer (GC/HR-TOFMS) system. PI is a soft ionization technique that provides good sensitivity and molecular ion information for compounds with ionization energies below the maximum practical photon energy (10.8 eV) of the deuterium lamp used in our current design. GC/PI MS and GCxGC/PI MS is particularly useful for the analysis of hydrocarbons and aromatic compounds and can be more sensitive than field ionization for certain applications. Because GC/HR-TOFMS can easily give exact mass information for all of the ions generated by photoionization, target compound identification can be very selective and the identification of unknowns is facilitated.
RATIONALE GC/MS is a powerful analytical tool used to separate and then identify volatile compoun... more RATIONALE GC/MS is a powerful analytical tool used to separate and then identify volatile compounds through library database searches. However, as not all compounds are registered in these databases, it is not uncommon to detect unregistered components. Therefore, new analytical techniques were developed that utilize methods of identification beyond database searches alone. METHODS Acquire data by using electron ionization (EI) and soft ionization (SI) with high resolution MS. Use the EI mass spectra to library search for matches. Use the soft ionization mass spectra for accurate mass analysis of the EI molecular ions. Conduct an isotope pattern analysis of the molecular ion to refine the possible candidate compositions. Use these compositions as a constraint for the accurate mass analysis of the EI fragment ions. If a given molecular ion formula is not correct, the EI fragment ions will not show good matches. Finally, all analysis results are integrated into a color-coded qualitative analysis report. RESULTS The capabilities of this new integrated analysis method were assessed for a polymer resin sample that was measured by using pyrolysis-gas chromatography/high resolution time-of-flight mass spectrometry. 161 compounds were detected in the total ion current chromatogram, and 154 of these compounds were identified as having only one chemical formula candidate with this new integrated qualitative analysis method. CONCLUSION This new integrated qualitative analysis method gives analytical results independent of library search results. It can be applied to a variety of SI methods including chemical ionization, photoionization, field ionization, and low-energy EI.
Comprehensive two-dimensional gas chromatography (GC × GC) coupled to time-of-flight mass spectro... more Comprehensive two-dimensional gas chromatography (GC × GC) coupled to time-of-flight mass spectrometry is a powerful separation tool for complex petroleum product analysis. However, the most commonly used electron ionization (EI) technique often makes the identification of the majority of hydrocarbons impossible due to the exhaustive fragmentation and lack of molecular ion preservation, prompting the need of soft-ionization energies. In this study, three different soft-ionization techniques including photo ionization (PI), chemical ionization (CI), and field ionization (FI) were compared against EI to elucidate their relative capabilities to reveal different base oil hydrocarbon classes. Compared with EI (70 eV), PI (10.8 eV) retained significant molecular ion (M+· ) information for a large number of isomeric species including branched-alkanes and saturated monocyclic hydrocarbons along with unique fragmentation patterns. However, for bicyclic/polycyclic naphthenic and aromatic compounds, EI played upper hand by retaining molecular as well as fragment ions to identify the species, whereas PI exhibited mainly molecular ion signals. On the other hand, CI revealed selectivity towards different base oil groups, particularly for steranes, sulfur-containing thiophenes, and esters, yielding protonated molecular ions (M + H)+ for unsaturated and hydride abstracted ions (M-H+ ) for saturated hydrocarbons. FI, as expected, generated intact molecular ions (M+· ) irrespective to the base oil chemical classes. It allowed elemental composition by TOFMS with a mass resolving power up to 8000 (FWHM) and a mass accuracy of 1 mDa, leading to the calculation of heteroatomic content, double bond equivalency, and carbon number of the compounds. The qualitative and quantitative results presented herein offer a unique perspective into the detailed comparison of different ionization techniques corresponding to several hydrocarbon classes.
Structural elucidation of hydrocarbon classes in petroleum products are always in high demand. Co... more Structural elucidation of hydrocarbon classes in petroleum products are always in high demand. Comprehensive two dimensional gas chromatography time-of-flight mass spectrometry (GCxGC-TOFMS) with electron ionization (EI) is a powerful method for characterizing complex mixtures such as base oils. However, EI data can often lack a strong molecular ion signal. Therefore, we need to measure samples with soft-ionization methods such as positive chemical ionization (PCI), field ionization(FI), or photo-ionization (PI) for the detection of molecular ions. It is important to understand the characteristics of each softionization method. Introduction Results
The characterization of organic mixtures by comprehensive two-dimensional gas chromatography (GC×... more The characterization of organic mixtures by comprehensive two-dimensional gas chromatography (GC×GC) coupled to electron impact (EI) ionization time-of-flight mass spectrometry (TOF-MS) allows the detection of thousands of compounds. However, owing to the exhaustive fragmentation following EI ionization, despite the use of mass spectral libraries, a majority of the compounds remains unidentified because of the lack of parent ion preservation. Thus, soft-ionization energies leading to organic compounds being ionized with limited or no fragmentation, retaining the molecular ion, has been of interest for many years. In this study, photoionization (PI) was evaluated as the ion source for GC×GC-TOF-MS measurements. First, capabilities and limitations of PI were tested using an authentic mixture of compounds of several chemical classes. Ionization energy exhibited by PI, equivalent to 10.8 eV, resulted in significant retention of molecular ion information; [M](+•) for alkanes, ketones, FA...
Rapid communications in mass spectrometry : RCM, Jan 30, 2016
Mass spectra were acquired with the Direct Analysis in Real Time (DART®) ion source for an amine-... more Mass spectra were acquired with the Direct Analysis in Real Time (DART®) ion source for an amine-terminated polyether used as positive-ion mass reference standards and for several fluorinated materials commonly used as negative-ion reference standards for mass spectrometry. A commercial time-of-flight mass spectrometer equipped with a DART ion source was used for all measurements. Mass reference standards deposited onto the sealed end of a glass melting point tube were suspended in the DART gas stream for analysis. A polyetheramine (Jeffamine® M-600) produced intense peaks corresponding to protonated molecules. Perfluorotributylamine (PFTBA), and perfluorotripentylamine, gave useful reference spectra for different m/z ranges. DART mass spectra of Ultramark 1621® resembled those previously reported for Fast Atom Bombardment (FAB) and Electrospray Ionization (ESI). Fomblin®Y, a fluorinated ether, was the most useful negative-ion reference standard of the materials tested. The material...
The usage of herbal incenses containing synthetic cannabinoids has caused an increase in medical ... more The usage of herbal incenses containing synthetic cannabinoids has caused an increase in medical incidents and triggered legislations to ban these products throughout the world. Law enforcement agencies are experiencing sample backlogs due to the variety of the products and the addition of new and still-legal compounds. In our study, proton nuclear magnetic resonance (NMR) spectroscopy was employed to promptly screen the synthetic cannabinoids after their rapid, direct detection on the herbs and in the powders by direct analysis in real time mass spectrometry (DART-MS). A simple sample preparation protocol was employed on 50 mg of herbal sample matrices for quick NMR detection. Ten synthetic cannabinoids were discovered in fifteen herbal incenses. The combined DART-MS and NMR methods can be used to quickly screen synthetic cannabinoids in powder and herbal samples, serving as a complementary approach to conventional GC-MS or LC-MS methods.
The Salvia genus contains numerous economically important plants that have horticultural, culinar... more The Salvia genus contains numerous economically important plants that have horticultural, culinary and nutraceutical uses. They are often similar in appearance, making species determination difficult. Species identification of dried Salvia products is also challenging since distinguishing plant morphological features are no longer present. The development of a simple high-throughput method of analysis of fresh and dried Salvia leaves that would permit rapid species-level identification and detection of diagnostic biomarkers. Plant leaves were analysed in their native form by DART-MS without the need for any sample preparation steps. This furnished chemical fingerprints characteristic of each species. In the same experiment, in-source collision-induced dissociation was used to identify biomarkers. Biomarker presence was also independently confirmed by GC-MS. Chemometric processing of DART-MS profiles was performed by kernel discriminant analysis (KDA) and soft independent modelling o...
Abstract For the first time, we show the presence of nitro substituted naphthalenes in both mains... more Abstract For the first time, we show the presence of nitro substituted naphthalenes in both mainstream and side-stream tobacco smoke using electron monochromator-mass spectrometry. Only one mainstream smoke sample showed the presence of 1-nitronaphthalene (1-NN) at 20 ...
Three different instrumental methods have been used to examine the organosulfur chemistry of inta... more Three different instrumental methods have been used to examine the organosulfur chemistry of intact and cut garlic and onions: X-ray fluorescence spectroscopic imaging (XFS), direct analysis in real time (DART) mass spec-trometry, and ultra-performance liquid chromatography-(Ag
The National Renewable Energy Laboratory upgraded its ReFUEL engine and vehicle testing facility ... more The National Renewable Energy Laboratory upgraded its ReFUEL engine and vehicle testing facility to speciate unregulated gas-phase emissions. To complement this capability, the laboratory contracted with the Colorado School of Mines (CSM) to study the effects of soy biodiesel fuel and a diesel particle filter (DPF) on emissions of polycyclic aromatic hydrocarbons (PAH) and nitro-polycyclic aromatic hydrocarbons (NPAH). CSM developed procedures to sample diesel particulate matter (PM) emissions from raw and diluted exhaust, with and without a DPF. They also developed improved procedures for extracting PAH and NPAH from the PM and quantifying them with a gas chromatograph-electron monochromator mass spectrometer. The study found the DPF generally reduced PAH emissions by 1 to 3 orders of magnitude. PAH conversion was lowest for B100, suggesting that PAHs were forming in the DPF. Orders of magnitude reductions were also found for NPAH emissions exiting the DPF.
Comprehensive two-dimensional gas chromatography (GC×GC) and high-resolution mass spectrometry (H... more Comprehensive two-dimensional gas chromatography (GC×GC) and high-resolution mass spectrometry (HRMS) offer the best possible separation of their respective techniques. Recent commercialization of combined GC×GC-HRMS systems offers new possibilities for the analysis of complex mixtures. However, such experiments yield enormous data sets that require new informatics tools to facilitate the interpretation of the rich information content. This study reports on the analysis of dust obtained from an electronics recycling facility by using GC×GC in combination with a new high-resolution time-of-flight (TOF) mass spectrometer. New software tools for (non-traditional) Kendrick mass defect analysis were developed in this research and greatly aided in the identification of compounds containing chlorine and bromine, elements that feature in most persistent organic pollutants (POPs). In essence, the mass defect plot serves as a visual aid from which halogenated compounds are recognizable on the...
The influx of new psychoactive substances is a problem that is challenging the analytical capabil... more The influx of new psychoactive substances is a problem that is challenging the analytical capabilities of enforcement agencies. Cathinone designer drugs are less likely to be included in routine drug screens and typical drug formulations are commonly mixtures with continually shifting components. Ambient ionization mass spectrometry employs relatively mild conditions to desorb and ionize solid samples, imparting much less energy than that associated with conventional mass spectrometry methods. Direct analysis in real time mass spectrometry (DART-MS) is an ambient ionization method that was employed to rapidly screen cathinones, alone and in mixtures, readily enabling differentiation of the active drug(s) from various cutting agents. Accurate mass determinations provided preliminary identification of the various components of drug mixtures. The data generated in forensic mass spectrometry can be used for both elemental composition formulations and isotope abundance calculations for determination of unknown psychoactive substances, and we demonstrate how this data could be applied to the presence of new drugs as the active components shift in response to regulations. Isotope abundance calculations were used to develop a candidate pool of possible molecular formulas associated with cathinones as a specific class of designer drugs. Together, the combination of a time-of-flight (TOF) mass analyzer along with in-source collision-induced dissociation (CID) spectra were used to drastically narrow the pool of candidates to a single molecular formula. The [M+H](+) and product ion peaks provided data for presumptive analysis of various substituted synthetic cathinones in a manner that is complementary to conventional GC-MS analysis of new psychoactive substances.
Mitragyna speciosa, also known commonly as &a... more Mitragyna speciosa, also known commonly as "Kratom" or "Ketum", is a plant with psychoactive properties that have been attributed to the presence of various indole alkaloids such as mitragynine and 7-hydroxymitragynine. M. speciosa use is gaining popularity internationally as a natural and legal alternative to narcotics. As a drug of abuse, its detection and identification are not straightforward, since M. speciosa plant material is not particularly distinctive. Here, we show that direct analysis in real time-mass spectrometry (DART-MS) can be used not only to rapidly identify M. speciosa plant material and distinguish it from other plants, but also to distinguish between M. speciosa plant varieties, based on differences between their chemical profiles. The method is rapid and the analysis expeditious. Plant material such as that found at a crime scene can be analyzed directly with no sample pre-preparation steps. Furthermore, we show that the basis set of principal components that permit characterization of the plant material can be used to positively identify M. speciosa.
Recently, we developed a photo ionization (PI) ion source as 3 soft ionization technique for a ga... more Recently, we developed a photo ionization (PI) ion source as 3 soft ionization technique for a gas chromatography/high resolution time-of-flight mass spectrometer (GC/HR-TOFMS) system. PI is a soft ionization technique that provides good sensitivity and molecular ion information for compounds with ionization energies below the maximum practical photon energy (10.8 eV) of the deuterium lamp used in our current design. GC/PI MS and GCxGC/PI MS is particularly useful for the analysis of hydrocarbons and aromatic compounds and can be more sensitive than field ionization for certain applications. Because GC/HR-TOFMS can easily give exact mass information for all of the ions generated by photoionization, target compound identification can be very selective and the identification of unknowns is facilitated.
RATIONALE GC/MS is a powerful analytical tool used to separate and then identify volatile compoun... more RATIONALE GC/MS is a powerful analytical tool used to separate and then identify volatile compounds through library database searches. However, as not all compounds are registered in these databases, it is not uncommon to detect unregistered components. Therefore, new analytical techniques were developed that utilize methods of identification beyond database searches alone. METHODS Acquire data by using electron ionization (EI) and soft ionization (SI) with high resolution MS. Use the EI mass spectra to library search for matches. Use the soft ionization mass spectra for accurate mass analysis of the EI molecular ions. Conduct an isotope pattern analysis of the molecular ion to refine the possible candidate compositions. Use these compositions as a constraint for the accurate mass analysis of the EI fragment ions. If a given molecular ion formula is not correct, the EI fragment ions will not show good matches. Finally, all analysis results are integrated into a color-coded qualitative analysis report. RESULTS The capabilities of this new integrated analysis method were assessed for a polymer resin sample that was measured by using pyrolysis-gas chromatography/high resolution time-of-flight mass spectrometry. 161 compounds were detected in the total ion current chromatogram, and 154 of these compounds were identified as having only one chemical formula candidate with this new integrated qualitative analysis method. CONCLUSION This new integrated qualitative analysis method gives analytical results independent of library search results. It can be applied to a variety of SI methods including chemical ionization, photoionization, field ionization, and low-energy EI.
Comprehensive two-dimensional gas chromatography (GC × GC) coupled to time-of-flight mass spectro... more Comprehensive two-dimensional gas chromatography (GC × GC) coupled to time-of-flight mass spectrometry is a powerful separation tool for complex petroleum product analysis. However, the most commonly used electron ionization (EI) technique often makes the identification of the majority of hydrocarbons impossible due to the exhaustive fragmentation and lack of molecular ion preservation, prompting the need of soft-ionization energies. In this study, three different soft-ionization techniques including photo ionization (PI), chemical ionization (CI), and field ionization (FI) were compared against EI to elucidate their relative capabilities to reveal different base oil hydrocarbon classes. Compared with EI (70 eV), PI (10.8 eV) retained significant molecular ion (M+· ) information for a large number of isomeric species including branched-alkanes and saturated monocyclic hydrocarbons along with unique fragmentation patterns. However, for bicyclic/polycyclic naphthenic and aromatic compounds, EI played upper hand by retaining molecular as well as fragment ions to identify the species, whereas PI exhibited mainly molecular ion signals. On the other hand, CI revealed selectivity towards different base oil groups, particularly for steranes, sulfur-containing thiophenes, and esters, yielding protonated molecular ions (M + H)+ for unsaturated and hydride abstracted ions (M-H+ ) for saturated hydrocarbons. FI, as expected, generated intact molecular ions (M+· ) irrespective to the base oil chemical classes. It allowed elemental composition by TOFMS with a mass resolving power up to 8000 (FWHM) and a mass accuracy of 1 mDa, leading to the calculation of heteroatomic content, double bond equivalency, and carbon number of the compounds. The qualitative and quantitative results presented herein offer a unique perspective into the detailed comparison of different ionization techniques corresponding to several hydrocarbon classes.
Structural elucidation of hydrocarbon classes in petroleum products are always in high demand. Co... more Structural elucidation of hydrocarbon classes in petroleum products are always in high demand. Comprehensive two dimensional gas chromatography time-of-flight mass spectrometry (GCxGC-TOFMS) with electron ionization (EI) is a powerful method for characterizing complex mixtures such as base oils. However, EI data can often lack a strong molecular ion signal. Therefore, we need to measure samples with soft-ionization methods such as positive chemical ionization (PCI), field ionization(FI), or photo-ionization (PI) for the detection of molecular ions. It is important to understand the characteristics of each softionization method. Introduction Results
The characterization of organic mixtures by comprehensive two-dimensional gas chromatography (GC×... more The characterization of organic mixtures by comprehensive two-dimensional gas chromatography (GC×GC) coupled to electron impact (EI) ionization time-of-flight mass spectrometry (TOF-MS) allows the detection of thousands of compounds. However, owing to the exhaustive fragmentation following EI ionization, despite the use of mass spectral libraries, a majority of the compounds remains unidentified because of the lack of parent ion preservation. Thus, soft-ionization energies leading to organic compounds being ionized with limited or no fragmentation, retaining the molecular ion, has been of interest for many years. In this study, photoionization (PI) was evaluated as the ion source for GC×GC-TOF-MS measurements. First, capabilities and limitations of PI were tested using an authentic mixture of compounds of several chemical classes. Ionization energy exhibited by PI, equivalent to 10.8 eV, resulted in significant retention of molecular ion information; [M](+•) for alkanes, ketones, FA...
Rapid communications in mass spectrometry : RCM, Jan 30, 2016
Mass spectra were acquired with the Direct Analysis in Real Time (DART®) ion source for an amine-... more Mass spectra were acquired with the Direct Analysis in Real Time (DART®) ion source for an amine-terminated polyether used as positive-ion mass reference standards and for several fluorinated materials commonly used as negative-ion reference standards for mass spectrometry. A commercial time-of-flight mass spectrometer equipped with a DART ion source was used for all measurements. Mass reference standards deposited onto the sealed end of a glass melting point tube were suspended in the DART gas stream for analysis. A polyetheramine (Jeffamine® M-600) produced intense peaks corresponding to protonated molecules. Perfluorotributylamine (PFTBA), and perfluorotripentylamine, gave useful reference spectra for different m/z ranges. DART mass spectra of Ultramark 1621® resembled those previously reported for Fast Atom Bombardment (FAB) and Electrospray Ionization (ESI). Fomblin®Y, a fluorinated ether, was the most useful negative-ion reference standard of the materials tested. The material...
The usage of herbal incenses containing synthetic cannabinoids has caused an increase in medical ... more The usage of herbal incenses containing synthetic cannabinoids has caused an increase in medical incidents and triggered legislations to ban these products throughout the world. Law enforcement agencies are experiencing sample backlogs due to the variety of the products and the addition of new and still-legal compounds. In our study, proton nuclear magnetic resonance (NMR) spectroscopy was employed to promptly screen the synthetic cannabinoids after their rapid, direct detection on the herbs and in the powders by direct analysis in real time mass spectrometry (DART-MS). A simple sample preparation protocol was employed on 50 mg of herbal sample matrices for quick NMR detection. Ten synthetic cannabinoids were discovered in fifteen herbal incenses. The combined DART-MS and NMR methods can be used to quickly screen synthetic cannabinoids in powder and herbal samples, serving as a complementary approach to conventional GC-MS or LC-MS methods.
The Salvia genus contains numerous economically important plants that have horticultural, culinar... more The Salvia genus contains numerous economically important plants that have horticultural, culinary and nutraceutical uses. They are often similar in appearance, making species determination difficult. Species identification of dried Salvia products is also challenging since distinguishing plant morphological features are no longer present. The development of a simple high-throughput method of analysis of fresh and dried Salvia leaves that would permit rapid species-level identification and detection of diagnostic biomarkers. Plant leaves were analysed in their native form by DART-MS without the need for any sample preparation steps. This furnished chemical fingerprints characteristic of each species. In the same experiment, in-source collision-induced dissociation was used to identify biomarkers. Biomarker presence was also independently confirmed by GC-MS. Chemometric processing of DART-MS profiles was performed by kernel discriminant analysis (KDA) and soft independent modelling o...
Abstract For the first time, we show the presence of nitro substituted naphthalenes in both mains... more Abstract For the first time, we show the presence of nitro substituted naphthalenes in both mainstream and side-stream tobacco smoke using electron monochromator-mass spectrometry. Only one mainstream smoke sample showed the presence of 1-nitronaphthalene (1-NN) at 20 ...
Three different instrumental methods have been used to examine the organosulfur chemistry of inta... more Three different instrumental methods have been used to examine the organosulfur chemistry of intact and cut garlic and onions: X-ray fluorescence spectroscopic imaging (XFS), direct analysis in real time (DART) mass spec-trometry, and ultra-performance liquid chromatography-(Ag
The National Renewable Energy Laboratory upgraded its ReFUEL engine and vehicle testing facility ... more The National Renewable Energy Laboratory upgraded its ReFUEL engine and vehicle testing facility to speciate unregulated gas-phase emissions. To complement this capability, the laboratory contracted with the Colorado School of Mines (CSM) to study the effects of soy biodiesel fuel and a diesel particle filter (DPF) on emissions of polycyclic aromatic hydrocarbons (PAH) and nitro-polycyclic aromatic hydrocarbons (NPAH). CSM developed procedures to sample diesel particulate matter (PM) emissions from raw and diluted exhaust, with and without a DPF. They also developed improved procedures for extracting PAH and NPAH from the PM and quantifying them with a gas chromatograph-electron monochromator mass spectrometer. The study found the DPF generally reduced PAH emissions by 1 to 3 orders of magnitude. PAH conversion was lowest for B100, suggesting that PAHs were forming in the DPF. Orders of magnitude reductions were also found for NPAH emissions exiting the DPF.
Comprehensive two-dimensional gas chromatography (GC×GC) and high-resolution mass spectrometry (H... more Comprehensive two-dimensional gas chromatography (GC×GC) and high-resolution mass spectrometry (HRMS) offer the best possible separation of their respective techniques. Recent commercialization of combined GC×GC-HRMS systems offers new possibilities for the analysis of complex mixtures. However, such experiments yield enormous data sets that require new informatics tools to facilitate the interpretation of the rich information content. This study reports on the analysis of dust obtained from an electronics recycling facility by using GC×GC in combination with a new high-resolution time-of-flight (TOF) mass spectrometer. New software tools for (non-traditional) Kendrick mass defect analysis were developed in this research and greatly aided in the identification of compounds containing chlorine and bromine, elements that feature in most persistent organic pollutants (POPs). In essence, the mass defect plot serves as a visual aid from which halogenated compounds are recognizable on the...
The influx of new psychoactive substances is a problem that is challenging the analytical capabil... more The influx of new psychoactive substances is a problem that is challenging the analytical capabilities of enforcement agencies. Cathinone designer drugs are less likely to be included in routine drug screens and typical drug formulations are commonly mixtures with continually shifting components. Ambient ionization mass spectrometry employs relatively mild conditions to desorb and ionize solid samples, imparting much less energy than that associated with conventional mass spectrometry methods. Direct analysis in real time mass spectrometry (DART-MS) is an ambient ionization method that was employed to rapidly screen cathinones, alone and in mixtures, readily enabling differentiation of the active drug(s) from various cutting agents. Accurate mass determinations provided preliminary identification of the various components of drug mixtures. The data generated in forensic mass spectrometry can be used for both elemental composition formulations and isotope abundance calculations for determination of unknown psychoactive substances, and we demonstrate how this data could be applied to the presence of new drugs as the active components shift in response to regulations. Isotope abundance calculations were used to develop a candidate pool of possible molecular formulas associated with cathinones as a specific class of designer drugs. Together, the combination of a time-of-flight (TOF) mass analyzer along with in-source collision-induced dissociation (CID) spectra were used to drastically narrow the pool of candidates to a single molecular formula. The [M+H](+) and product ion peaks provided data for presumptive analysis of various substituted synthetic cathinones in a manner that is complementary to conventional GC-MS analysis of new psychoactive substances.
Mitragyna speciosa, also known commonly as &a... more Mitragyna speciosa, also known commonly as "Kratom" or "Ketum", is a plant with psychoactive properties that have been attributed to the presence of various indole alkaloids such as mitragynine and 7-hydroxymitragynine. M. speciosa use is gaining popularity internationally as a natural and legal alternative to narcotics. As a drug of abuse, its detection and identification are not straightforward, since M. speciosa plant material is not particularly distinctive. Here, we show that direct analysis in real time-mass spectrometry (DART-MS) can be used not only to rapidly identify M. speciosa plant material and distinguish it from other plants, but also to distinguish between M. speciosa plant varieties, based on differences between their chemical profiles. The method is rapid and the analysis expeditious. Plant material such as that found at a crime scene can be analyzed directly with no sample pre-preparation steps. Furthermore, we show that the basis set of principal components that permit characterization of the plant material can be used to positively identify M. speciosa.
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