Wildfires: Identification of a new suite of aromatic polycarboxylic acids in ash and surface water.

Ash and surface water samples collected after wildfires in four different geographical locations (California, Colorado, Kansas and Alberta) were analyzed. The ash samples were leached with deionized water, and leachates were concentrated by solid phase extraction and analyzed by liquid chromatography/time-of-flight mass spectrometry. In addition, three surface water samples and a lysimeter water sample were collected from watersheds recently affected by fire in California and Colorado, and analyzed in similar fashion.

Nontargeted Screening of Water Samples Using Data-Dependent Acquisition with Similar Partition Searching.

A rapid screening method for the detection of nontargeted compounds in surface water samples was developed using MS-MS high-resolution mass spectrometry and data-dependent acquisition. The key parameters for the acquisition method were optimized using five model compounds with diverse chemical characteristics. The parameter selection required optimization between the total number of precursor ions that could be selected in an LC-MS run, the quality of each MS (full range) spectrum, and the quality of each MS-MS fragmentation spectrum.

The Influence of pH and Sodium Hydroxide Exposure Time on Glucosamine and Acrylamide Levels in California-Style Black Ripe Olives.

Acrylic acid, N-acetyl-glucosamine and glucosamine were investigated for their role in the formation of acrylamide in California-style black ripe olives [CBROs]. Levels of acrylic acid and glucosamine are reported for the first time in fresh (333.50 ± 21.

U.S. domestic cats as sentinels for perfluoroalkyl substances: Possible linkages with housing, obesity, and disease.

Unlabelled: Perfluoroalkyl substances (PFAS), such as perfluorooctane sulfonate (PFOS) and perfluorooctanoic acid (PFOA), are persistent, globally distributed, anthropogenic compounds. The primary source(s) for human exposure are not well understood although within home exposure is likely important since many consumer products have been treated with different PFAS, and people spend much of their lives indoors. Herein, domestic cats were used as sentinels to investigate potential exposure and health linkages.

Nontargeted Screening of Food Matrices: Development of a Chemometric Software Strategy To Identify Unknowns in Liquid Chromatography-Mass Spectrometry Data.

The ability to identify contaminants or adulterants in diverse, complex sample matrixes is necessary in food safety. Thus, nontargeted screening approaches must be implemented to detect and identify unexpected, unknown hazardous compounds that may be present. Molecular formulas can be generated for detected compounds from high-resolution mass spectrometry data, but analysis can be lengthy when thousands of compounds are detected in a single sample.

Ultrahigh-pressure liquid chromatography triple-quadrupole tandem mass spectrometry quantitation of polyphenols and secoiridoids in california-style black ripe olives and dry salt-cured olives.

The chemical composition of finished table olive products is influenced by the olive variety and the processing method used to debitter or cure table olives. Herein, a rapid ultrahigh-pressure liquid chromatography triple-quadrupole tandem mass spectrometry method, using dynamic multiple reaction monitoring, was developed for the quantitation of 12 predominant phenolic and secoiridoid compounds in olive fruit, including hydroxytyrosol, oleuropein, hydroxytyrosol-4-O-glucoside, luteolin-7-O-glucoside, rutin, verbascoside, oleoside-11-methyl ester, 2,6-dimethoxy-p-benzoquinone, phenolic acids (chlorogenic and o-coumaric acids), oleuropein aglycone, and ligstroside aglycone. Levels of these compounds were measured in fresh and California-style black ripe processed Manzanilla olives and two dry salt-cured olive varieties (Mission from California and Throuba Thassos from Greece).

An integrated approach utilising chemometrics and GC/MS for classification of chamomile flowers, essential oils and commercial products.

As part of an ongoing research program on authentication, safety and biological evaluation of phytochemicals and dietary supplements, an in-depth chemical investigation of different types of chamomile was performed. A collection of chamomile samples including authenticated plants, commercial products and essential oils was analysed by GC/MS. Twenty-seven authenticated plant samples representing three types of chamomile, viz.

Analytical methodologies for the detection of sucralose in water.

A detailed evaluation of two liquid chromatography-mass spectrometry techniques, quadrupole time-of-flight mass spectrometry (LC/Q-TOF-MS) and triple quadrupole mass spectrometry (LC/MS-MS), was carried out in terms of sensitivity, selectivity, and ionization mode for the detection of sucralose in environmental water samples, which is an important environmental topic in water analysis. Interesting findings were made in regards to fragmentation and sensitivity when both techniques and both ionization modes of operation were compared. In positive ion mode, sucralose was detected by its sodium adduct [M + Na](+) at m/z 419.

Identification of imidacloprid metabolites in onion (Allium cepa L.) using high-resolution mass spectrometry and accurate mass tools.

Rationale: Imidacloprid is a potent and widely used insecticide on vegetable crops, such as onion (Allium cepa L.). Because of possible toxicity to beneficial insects, imidacloprid and several metabolites have raised safety concerns for pollenating insects, such as honey bees.

Analysis of isobaric pesticides in pepper with high-resolution liquid chromatography and mass spectrometry: complementary or redundant?

Five isobaric pesticides are analyzed in red pepper (Capsicum annuum) by high-resolution chromatography (100,000 theoretical plates/meter) and high-resolution mass spectrometry (resolving power > 25000) to test whether these methods are redundant or complementary when using MS/MS analysis. The five compounds are hexaconazole, isazophos, isoxathion, kresoxim-methyl, and triazophos, with an isobaric mass of m/z 314 and 336. Red pepper was chosen as a complex vegetable matrix with more than 4000 adducted ions (MH(+) and MNa(+)).

UHPLC-(ESI)QTOF MS/MS profiling of quercetin metabolites in human plasma postconsumption of applesauce enriched with apple peel and onion.

An ultrahigh pressure liquid chromatography accurate mass quadrupole time-of-flight mass spectrometry with electrospray ionization (UHPLC-(ESI)QTOF MS/MS) method was developed for measuring individual quercetin metabolites in human plasma with high sensitivity and high selectivity. Quercetin (3,3',4',5,7-pentahydroxyflavone) occurs as glycosides in foods. The composition of glycosides is species and cultivar specific.

Analysis of 70 Environmental Protection Agency priority pharmaceuticals in water by EPA Method 1694.

The U.S. Environmental Protection Agency (EPA) Method 1694 for the determination of pharmaceuticals in water recently brought a new challenge for treatment utilities, where pharmaceuticals have been reported in the drinking water of 41-million Americans.

Screening and confirmation of 100 pesticides in food samples by liquid chromatography/tandem mass spectrometry.

An analytical method for screening, quantitation and confirmation of a group of 100 pesticides in vegetable and fruit samples was developed using liquid chromatography coupled with tandem mass spectrometry (LC/MS/MS). The pesticides studied belonged to different chemical families of herbicides, insecticides and fungicides; some degradation products were included as well. A thorough optimization was performed for each analyte to achieve individual optimum fragmentor and collision energy voltages.

Exact-mass library for pesticides using a molecular-feature database.

An automated molecular-feature database (MFD) consisting of the exact monoisotopic mass of 100 compounds, at least one exact mass product ion for each compound, and chromatographic retention time were used to identify pesticides in food and water samples. The MFD software compiles a list of accurate mass ions, excludes noise, and compares them with the monoisotopic exact masses in the database. The screening criteria consisted of +/-5 ppm accurate mass window, +/-0.

Discovering metabolites of post-harvest fungicides in citrus with liquid chromatography/time-of-flight mass spectrometry and ion trap tandem mass spectrometry.

In this study, we benefit from the combination of liquid chromatography (LC)/time-of-flight (TOF) MS accurate mass measurements to generate elemental compositions of ions and LC/ion trap multiple MS (MSn) providing complementary structural information, which is useful for the elucidation of unknown organic compounds at trace levels in complex food extracts. We have applied this approach to investigate different citrus fruits extracts, and we have identified two post-harvest fungicides (imazalil and prochloraz), the main degradation product of imazalil ([M + H]+, m/z 257) and a non-previously reported prochloraz degradation product ([M + H]+, m/z 282). The database-mediated identification of the parent compounds was based on the generated elemental composition obtained from accurate mass measurements and additional qualitative information from the high resolution chlorine isotopic clusters of both the protonated molecules (imazalil, [M + H]+ 297.