Composition and distribution of NSO compounds in two different shales at the early maturity stage characterized by negative ion electrospray ionization coupled with Fourier transform ion cyclotron resonance mass spectrometry

Gas chromatography/mass spectrometry （GC/MS） can only analyze volatile molecular compounds, and it has limitations when applied to determine the complex components of crude oils and hydrocarbon source rocks. Based on Fourier transform ion cyclotron resonance mass spectrometry （FT-ICR-MS） and GC/MS analyses, the molecular compositions of NSO compounds in extracts from the Permian Dalong Formation, Sichuan Basin and the Permian Lucaogou Formation, Junggar Basin in China were compared. Analyses of types of heteroatoms present （S~, $2, $3, OS, OS2, 02S, NS, and NOS compounds） suggest that marine shales from the Dalong Formation are mainly composed of carboxylic acids （02 com- pounds） with a high abundance of fatty acids, indicating a marine phytoplankton organic source. However, lacustrine shales from the Lucaogou Formation are dominated by pyrrolic compounds （N1 compounds） with abundant dibenzocar- bazole. It suggests that the organic source materials may be derived from lower aquatic organisms and lacustrine algae. Overall, FT-ICR-MS has potential for applications in analyses and determination of depositional environments and organic sources in petroleum geology.

Studies on Fragmentation of Peptide by Nano-electrospray Ionization Fourier Transform Ion Cyclotron Resonance Multi-stage Tandem Mass Spectrometry

The sequence analysis of peptides was performed by nano-electrospray ionization Fourier transform ion cyclotron resonance tandem mass spectrometry（Nano-ESI-FT-ICR-MSn） and several peptides were chosen as examples. With the aid of the collision induced dissociation（CID）, FT-ICR provides not only precise mass/charge ratio, but also structure information of the selected peptides. The fragment ions were identified according to the observed molecular weights and peptide sequence was determined successfully. So Nano-ESI-FT-ICR-MSn is a useful tool for identification of the amino acid sequence of peptides with high confidence. Besides, a pathway for the dehydration of y ions without amino acids containing carboxylic acid under sustained off-resonance irradiation collision-induced dissociation（SORI-CID） condition was proposed.

Combination of Solid-Phase Micro-Extraction and Direct Analysis in Real Time-Fourier Transform Ion Cyclotron Resonance Mass Spectrometry for Sensitive and Rapid Analysis of 15 Phthalate Plasticizers in Beverages

A method for rapid identification and quantification of phthalate plasticizers in beverages was developed.A number of 15 phthalate plasticizers which covered all the phthalates concerned in the US Consumer Product Safety Improvement Act(CPSIA),European Union legislations and Chinese national standards(GB)were analyzed.By a combined solid-phase micro-extraction(SPME)and direct analysis in real time mass spectrometry(DART-MS)approach,phthalates at sub-ng•mL^(−1)levels can be qualitatively and quantitatively analyzed in a short time.The use of ultrahigh-resolving power and the accurate mass measurement capacity naturally provided by Fourier transform ion cyclotron resonance mass spectrometry(FT-ICR-MS)minimizes the matrix interferences and thus enables the evaluation of phthalates in a complex matrix without extensive sample handlings or preparations.The limits of quantification(LOQs)were estimated to be at 0.3-5.0 ng•mL^(−1),lower than the Maximum Residue Limit(MRL)regulated by the European Union legislations(2007/19/EC)in foods,beverages,food packaging and toys(0.3-30 ng•mL^(−1)).This rapid and easy-to-use SPME-DART-FT-ICR-MS method provided a relatively high-throughput and powerful analytical approach for quick testing and screening phthalates in beverages and water samples to ensure food safety.

Accurate Identification of Mass Peaks for Tandem Mass Spectra Using MCMC Model

In proteomics, many methods for the identification of proteins have been developed. However, because of limited known genome sequences, noisy data, incomplete ion sequences, and the accuracy of protein identification,it is challenging to identify peptides using tandem mass spectral data. Noise filtering and removing thus play a key role in accurate peptide identification from tandem mass spectra. In this paper, we employ a Bayesian model to identify proteins based on the prior information of bond cleavages. A Markov Chain Monte Carlo（MCMC）algorithm is used to simulate candidate peptides from the posterior distribution and to estimate the parameters for the Bayesian model. Our simulation and computational experimental results show that the model can identify peptide with a higher accuracy.

Relationship between Tissue Distributions of Modified Wuzi Yanzong Prescription(加味五子衍宗方) in Rats and Meridian Tropism Theory

Objective： To investigate the relationship between tissue distributions of modified Wuzi Yanzong prescription（加味五子衍宗方, MWP） in rats and meridian tropism theory. Methods： A high-performance liquid chromatography with Fourier transform-mass spectrometry（HPLC-FT） method was used to identify the metabolites of MWP in different tissues of rats after continued oral administration of MWP for 7 days. The relationship between MWP and meridian tropism theory was studied according to the tissue distributions of the metabolites of MWP in rats and the relevant literature. Results： Nineteen metabolites, mainly flavanoid compounds, were detected in the different rat tissues and classified to each herb in MWP. Further, it was able to establish that the tissue distributions of the metabolites of MWP were consistent with the descriptions of meridian tropism of MWP available in literature, this result might be useful in clarifying the mechanism of MWP on meridian tropism. In the long run, these data might provide scientific evidence of the meridian tropism theory to further promote the reasonable, effective utilization, and modernization of Chinese medicine. Conclusion： The tissue distributions of MWP in vivo were consistent with the descriptions of meridian tropism of MWP.