Spectral Accuracy and Sulfur Counting Capabilities of the LTQ-FT-ICR and the LTQ-Orbitrap XL for Small Molecule Analysis

Blake, Samantha; Walker, Stephen; Muddiman, David C.; Hinks, D. G.; Beck, Keith R.

doi:10.1007/s13361-011-0244-3

Cited by 48 publications

(50 citation statements)

References 20 publications

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“…Unique ions must be present in >80% of interrogated region with respect to a reference region, and have an average abundance ratio greater than 2. The generated peak lists were searched against databases such as METLIN 53 and LIPID MAPS 54 , and putative compound identification was made possible by using the accurate mass in tandem with fundamental mass spectrometry concepts such as spectral accuracy 55,56 and sulfur counting. 57,58 …”

Section: Methodsmentioning

confidence: 99%

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Polarity switching mass spectrometry imaging of healthy and cancerous hen ovarian tissue sections by infrared matrix-assisted laser desorption electrospray ionization (IR-MALDESI)

Nazari

Muddiman

2016

Analyst

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Mass spectrometry imaging (MSI) is a rapidly evolving field for monitoring the spatial distribution and abundance of analytes in biological tissue sections. It allows for direct and simultaneous analysis of hundreds of different compounds in a label-free manner. In order to obtain a comprehensive metabolite and lipid data, a polarity switching MSI method using infrared matrix assisted laser desorption electrospray ionization (IR-MALDESI) was developed and optimized where the electrospray polarity was alternated from one voxel to the next. Healthy and cancerous ovarian hen tissue sections were analyzed using this method. Distribution and relative abundance of different metabolites and lipids within each tissue section were discerned, and differences between the two were revealed. Additionally, the utility of using mass spectrometry concepts such as spectral accuracy and sulfur counting for confident identification of analytes in an untargeted method are discussed.

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Section: Methodsmentioning

confidence: 99%

“…53 B) Confident identification of analyte by utilizing concepts such as spectral accuracy 55,56 and sulfur counting 57,58 in tandem with accurate mass to confidently identify an analyte observed in tissue.…”

Section: Figurementioning

confidence: 99%

Polarity switching mass spectrometry imaging of healthy and cancerous hen ovarian tissue sections by infrared matrix-assisted laser desorption electrospray ionization (IR-MALDESI)

Nazari

Muddiman

2016

Analyst

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“…2D). The molecular ion mass of compound A was m/z 340.1679 [MϩH] ϩ , which was in line with the protonated derivative of buprofezindihydrodiol (C 16 Generally, a mass error between Ϫ5 ppm and 5 ppm is acceptable (23), so the following upstream buprofezin catabolic pathway was proposed (Fig. 1A): the benzene ring of buprofezin was initially dihydroxylated into buprofezindihydrodiol, which was subsequently dehydrogenated to generate dihydroxybuprofezin.…”

Section: Resultsmentioning

confidence: 78%

Molecular Mechanism and Genetic Determinants of Buprofezin Degradation

Zhao

Qiu

et al. 2017

Appl Environ Microbiol

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Buprofezin is a widely used insect growth regulator whose residue has been frequently detected in the environment, posing a threat to aquatic organisms and nontarget insects. Microorganisms play an important role in the degradation of buprofezin in the natural environment. However, the relevant catabolic pathway has not been fully characterized, and the molecular mechanism of catabolism is still completely unknown. Rhodococcus qingshengii YL-1 can utilize buprofezin as a sole source of carbon and energy for growth. In this study, the upstream catabolic pathway in strain YL-1 was identified using tandem mass spectrometry. Buprofezin is composed of a benzene ring and a heterocyclic ring. The degradation is initiated by the dihydroxylation of the benzene ring and continues via dehydrogenation, aromatic ring cleavage, breaking of an amide bond, and the release of the heterocyclic ring 2-tert-butylimino-3-isopropyl-1,3,5-thiadiazinan-4-one (2-BI). A buprofezin degradation-deficient mutant strain YL-0 was isolated. A comparative genomic analysis combined with gene deletion and complementation experiments revealed that the gene cluster bfzBA3A4A1A2C is responsible for the upstream catabolic pathway of buprofezin. The bfzA3A4A1A2 cluster encodes a novel Rieske nonheme iron oxygenase (RHO) system that is responsible for the dihydroxylation of buprofezin at the benzene ring; bfzB is involved in dehydrogenation, and bfzC is in charge of benzene ring cleavage. Furthermore, the products of bfzBA3A4A1A2C can also catalyze dihydroxylation, dehydrogenation, and aromatic ring cleavage of biphenyl, flavanone, flavone, and bifenthrin. In addition, a transcriptional study revealed that bfzBA3A4A1A2C is organized in one transcriptional unit that is constitutively expressed in strain YL-1. IMPORTANCEThere is an increasing concern about the residue and environmental fate of buprofezin. Microbial metabolism is an important mechanism responsible for the buprofezin degradation in the natural environment. However, the molecular mechanism and genetic determinants of microbial degradation of buprofezin have not been well identified. This work revealed that gene cluster bfzBA3A4A1A2C is responsible for the upstream catabolic pathway of buprofezin in Rhodococcus qingshengii YL-1. The products of bfzBA3A4A1A2C could also degrade bifenthrin, a widely used pyrethroid insecticide. These findings enhance our understanding of the microbial degradation mechanism of buprofezin and benefit the application of strain YL-1 and bfzBA3A4A1A2C in the bioremediation of buprofezin contamination.

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“…22 Sulfur counting was carried out by comparing the relative abundance of the sulfur peak to the monoisotopic peak and multiplying by the ratio of the isotopic distributions for 32 S and 34 S ( 32 S: 34 S), Equation 1 (adapted from equation 3 in reference 23). A+2 Experimental is the experimental peak intensity of the 34 S peak and A Experimental is the experimental peak intensity of the monoisotopic peak.…”

Section: Methodsmentioning

confidence: 99%

Direct Analysis of Textile Fabrics and Dyes Using Infrared Matrix-Assisted Laser Desorption Electrospray Ionization Mass Spectrometry

et al. 2012

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The forensic analysis of textile fibers uses a variety of techniques from microscopy to spectroscopy. One such technique that is often used to identify the dye(s) within the fiber is mass spectrometry (MS). In the traditional MS method, the dye must be extracted from the fabric and the dye components are separated by chromatography prior to mass spectrometric analysis. Direct analysis of the dye from the fabric allows the omission of the lengthy sample preparation involved in extraction, thereby significantly reducing the overall analysis time. Herein, a direct analysis of dyed textile fabric was performed using the infrared matrix-assisted laser desorption electrospray ionization (IR-MALDESI) source for MS. In MALDESI, an IR laser with wavelength tuned to 2.94 μm is used to desorb the dye from the fabric sample with the aid of water as the matrix. The desorbed dye molecules are then post-ionized by electrospray ionization (ESI). A variety of dye classes were analyzed from various fabrics with little to no sample preparation allowing for the identification of the dye mass and in some cases the fiber polymer. Those dyes that were not detected using MALDESI were also not observed by direct infusion ESI of the dye standard.

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Spectral Accuracy and Sulfur Counting Capabilities of the LTQ-FT-ICR and the LTQ-Orbitrap XL for Small Molecule Analysis

Cited by 48 publications

References 20 publications

Polarity switching mass spectrometry imaging of healthy and cancerous hen ovarian tissue sections by infrared matrix-assisted laser desorption electrospray ionization (IR-MALDESI)

Polarity switching mass spectrometry imaging of healthy and cancerous hen ovarian tissue sections by infrared matrix-assisted laser desorption electrospray ionization (IR-MALDESI)

Molecular Mechanism and Genetic Determinants of Buprofezin Degradation

Direct Analysis of Textile Fabrics and Dyes Using Infrared Matrix-Assisted Laser Desorption Electrospray Ionization Mass Spectrometry

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