FUEL
·
2022
·
IF 8.035
Yang-Chao Zhang,Xing Fan,Fei Wang,Chu-Fan Wang,Guo-Sheng Li,Yang-Yang Xu,Wen-Long Mo,Xian-Yong Wei,Feng-Yun Ma
Two coal samples with different coalification degrees were extracted by ultrasonic extraction (UE), thermal dissolution (TD) at 300 °C, and ultra-high pressure extraction (UHPE) at 300 MPa using three solvents, methanol, toluene and acetone. Orbitrap mass spectrometry (MS) was used to analyze coal extracts and molecular characteristics were further elucidated by in-source collision activated dissociation, a tandems MS method. UHPE exhibited an excellent extraction yield, which is related to the acquirement of compounds with long-chain structures. Unlike UE and TD, more compounds containing 3 to 4 oxygen atoms per molecule were extracted by UHPE method. Oxygen distribution index indicates most oxygen atoms in UHPE extract exist on the side chains of aromatic structures. Therefore, advanced separation method reveals that multiple oxygen-containing functional groups (3 and 4 oxygen atoms) on side chains should be the major structure of organic oxygenates in low-rank coals, which is a new knowledge of coal chemistry.
研究领域:
煤化学
·
分析化学
✓ 已验证
产品关联
DOI
高影响因子
Foods
·
2023
·Vol. 12
·期 24
·4434
·
IF 5.2
Ya-bo Ba,Rui Li,Jia-yi Zhang,Liang Zou,Ding-Tao Wu,Yi-chen Hu
Although quinoa is nutritious, its high fat content and lipase activity make it easily oxidized during storage. Meanwhile, quinoa’s lipid composition and changes during storage are still unknown. Therefore, we stored fresh quinoa flour at low temperature and low humidity (LL), normal temperature and normal humidity (NN), and high temperature and high humidity (HH) conditions for 120 days to assess its oxidative stability and to monitor the changes in lipid composition. Herein, the contents of fatty acids, the peroxide values, the malondialdehyde values, and the lipase activity in quinoa flour during storage are determined to evaluate its oxidation stability. At LL and NN conditions, the contents of fatty acids, the peroxide values, the malondialdehyde values, and the lipase activity changed slowly. They were 3 (LL) and 5 times (NN), 2.7 (LL) and 4.7 times (NN), 1.4 (LL) and 2.3 times (NN), and 1.5 (LL) and 1.6 times (NN) the initial content at storage up to 120 d. However, with the prolongation of storage time under HH conditions, they all increased significantly to 8, 6.6, 3, and 2 times the original content. Moreover, during the storage of quinoa under LL, NN, and HH conditions for 120 days, we continuously monitored the lipid composition of quinoa grains with UPLC-Q-Exactive Orbitrap MS/MS. We identified a total of 14 subclasses of 229 lipids, including 90 significantly different lipid species. PCA and PLS-DA showed that quinoa lipids in HH conditions changed significantly with prolonged storage; among these, the TG and DG classes were the most susceptible to oxidation, which could distinguish fresh quinoa from oxidized quinoa. Simultaneously, we also found that lipase activity has a significant impact on lipid metabolism through correlation analysis, which also indicates that enzyme inactivation treatment can slow down lipid hydrolysis and oxidation during storage. To explore the mechanism of these changes, we also identified twelve important lipid metabolism pathways during quinoa storage. In conclusion, our study advances knowledge of the storage stability and lipid oxidation mechanisms of quinoa and provides a theoretical basis for setting the shelf life of quinoa.Keywords:quinoa flour;lipase;storage oxidation;lipidomics;UPLC-Q-Exactive Orbitrap Mass spectrometry
研究领域:
食品科学
·
植物学
·
代谢组学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF SEPARATION SCIENCE
·
2024
·Vol. 47
·期 1
·2300615
·
IF 2.8
Le Yang,Ye Sun,Shuyun Wei,Hao Wen,Ruicheng Liu,Xijun Wang
Simiao pill is one of the most commonly used prescriptions in traditional Chinese medicine for the treatment of hyperuricemia and gout. However, methods based on more accurate and comprehensive qualitative and quantitative analyses of the active ingredients are not yet perfect due to limited methodology. This not only hinders the elucidation of the pharmacological mechanism of Simiao pill, but also its comprehensive clinical development and utilization. In this study, we employed ultra-high-performance liquid chromatography-Q Exactive Orbitrap-mass spectrometry technology to perform rapid analysis and identification of the chemical constituents in Simiao pill. A total of 101 chemical components were identified, including 26 alkaloids, 15 terpenoids, 11 flavonoids, eight steroids, six fatty acids, five limonoids, four saponins, five phenylpropanoids, and 21 other compounds. In addition, we established a new method by high-throughput ultra-high-performance liquid chromatography-Q Exactive Orbitrap-mass spectrometry combined with ultra-high-performance liquid chromatography-triple quadrupole-tandem mass spectrometry technology for quantification of 14 main active ingredients, such as adenosine (1), phellodendrine (2), mangnoflorine (3), β-ecdysterone (4), 25R-inokosterone (5), 25S-inokosterone (6), jatrorrhizine (7), palmatine (8), chikusetsu saponin IVa (9), limonin (10), atractylenolide III (11), atractylenolide I (12), obacunone (13), and atractylenolide II (14) in Simiao pill. This work laid a foundation for further analysis and quality control of effective components in Simiao pill.
研究领域:
中药学
·
分析化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
FUEL
·
2025
·
IF 7.5
Yan Zhang,Yaqi Wang,Zhengyu Chen,Quan Shi,Linzhou Zhang
Pyrolysis has emerged as a key approach for converting plastic waste into valuable resources. However, this process is an extremely complex reaction system, and the molecular conversion behavior and pathways have not been fully understood. This study systematically investigated the thermal pyrolysis of polypropylene (PP) over a temperature range of 420–500 °C, and the composition of PP pyrolysis oils was analyzed using Ag + complexation electrospray ionization high-resolution Orbitrap mass spectrometry. The results indicate that the pyrolysis oils are primarily composed of mono-olefins and diolefins at lower temperature and pressure, with a three-carbon repeating unit. Secondary reactions intensified at elevated temperatures and pressure, progressively converting heavy olefins to polycyclic aromatics. The results of mass spectrometry analysis were compared with gas chromatography showing significant advantages, and were in good agreement with the molecular structure information provided by nuclear magnetic resonance hydrogen spectroscopy and Fourier transform infrared spectroscopy. Furthermore, the PP pyrolysis pathways at varying temperatures were proposed showing the full pathway of cracking and aromatization.
研究领域:
环境科学
·
化学工程
·
分析化学
✓ 已验证
产品关联
DOI
高影响因子
CHEMOSPHERE
·
2023
·
IF 8.8
Xin Huang,Xueli Ren,Zengshuai Zhang,Peng Gu,Kunlun Yang,Hengfeng Miao
Dissolved organic matter (DOM) is reported to be a precursor to disinfection by-products (DBPs), which have adverse effects on human health. Therefore, it is crucial to effectively remove DOM before water disinfection . Characteristics of DOM and DBPs formation during advanced treatment processes including coagulation, adsorption, ultraviolet (UV) irradiation, and ozone (O 3 ) oxidation in municipal secondary effluent were investigated in this research. DOM was characterized by Fourier transform infrared spectroscopy (FTIR), excitation-emission matrix fluorescence spectroscopy (EEM), and Orbitrap mass spectrometry (Orbitrap MS). Moreover, DBPs formation potential under different advanced treatment processes was also discussed. FTIR results indicated that various functional groups existing in DOM may react with the disinfectant to form toxic DBPs. EEM analysis indicated that DOM in all water samples was dominated by soluble microbial product-like (SMPs) and humic acid-like (HA) substances. The municipal secondary effluent was abundant with DOM and rich in carbon, hydrogen, oxygen, and nitrogen atoms , contained a certain dosage of phosphorus and sulfur atoms, and the highest proportion is lignin. Most of the precursors (CHO features) had positive double bond equivalent subtracted oxygen per carbon [(DBE-O)/C] and negative carbon oxidation state (Cos) in all four different advanced treatment processes. DBPs formation potential (DBPFP) of coagulation, adsorption, UV irradiation, and O 3 oxidation advanced treatment processes were 487 μg L −1 , 586 μg L −1 , 597 μg L −1 , and 308 μg L −1 , respectively. And the DBPs precursors removal efficiency of coagulation, adsorption, UV irradiation, and O 3 oxidation advanced treatment processes were 50.8%, 40.8%, 39.8%, and 69.0%, respectively. This study provides in-depth insights into the changes of DOM in municipal secondary effluent at the molecular level and the removal efficiency of DBPs precursors during coagulation, adsorption, UV irradiation, and O 3 oxidation advanced treatment processes.
研究领域:
环境科学
·
公共卫生
✓ 已验证
产品关联
DOI
PubMed
高影响因子
MICROCHEMICAL JOURNAL
·
2021
·
IF 4.821
Guo-Sheng Li,Min-Hua Wang,Xing Fan,Xueming Dong,Xian-Yong Wei,Bo Chen,Jiao-Fei Wang
To provide basic knowledge for coal conversion, twenty one coal-related model compounds (MCs) were analyzed using a tandem Orbitrap mass spectrometer (MS). Higher-energy collisional dissociation (HCD), a method of Orbitrap MS, unraveled the detailed fragmentation pathways and de-alkylation behaviors of the ionized MCs under collision energies from 10 to 80 eV. Chemical bond breaking, hydrogen loss, rearrangement reaction, and elimination of neutral fragments were discussed to elucidate clear fragmentation pathways. For arenes without alkyl chains, a higher energy threshold of fragmentation was observed with the increasing of aromatic ring due to a higher conjugate effect of condensed aromatic structure. The existence of alkyl chains decreased the threshold of fragmentation because of the electron-donating effect of alkyl chains. Heteroatom-containing aromatic compounds, a series of important species in coal, showed a diversified fragmentation patterns due to a low bond dissociation energy and a weak conjugate effect compared with arenes. Fragmentation pathways and de-alkylation behaviors of coal-related MCs will contribute to building monitoring methods for coal and its derivatives conversions in chemical industry.
研究领域:
化学
·
能源科学
·
分析化学
✓ 已验证
产品关联
DOI
高影响因子
Frontiers in Plant Science
·
2022
·
IF 6.627
Zhu Lian,Ma Sheng-jun,Liu Ming-juan,Li Kai-lin,E Shuai,Wang Zi-ming,Li Sha-ni,Zhang Sheng-lan,Cai Wei
Arnebiae Radix (dried root of Arnebia euchroma (Royle) Johnst.) is a traditional Chinese medicine (TCM) used to treat macular eruptions, measles, sore throat, carbuncles, burns, skin ulcers, and inflammations. The Arnebiae Radix extract can exert anti-breast cancer effects through various mechanisms of action. This study aimed to rapidly screen potential estrogen receptor (estrogen receptor α and estrogen receptor β) ligands from the Arnebiae Radix extract. In this study, an analytical method based on affinity ultrafiltration coupled with UHPLC-Q-Exactive Orbitrap mass spectrometry was established for rapidly screening and identifying estrogen receptor ligands. Then, bindings of the components to the active site of estrogen receptor (estrogen receptor α and estrogen receptor β) were investigated via molecular docking. Moreover, surface plasmon resonance (SPR) experiments with six compounds were performed to verify the affinity. As a result, a total of 21 ligands were screened from Arnebiae Radix using affinity ultrafiltration. Among them, 14 and 10 compounds from Arnebiae Radix showed affinity with estrogen receptor α and estrogen receptor β, respectively. All of those ligands could have a good affinity for the multiple amino acid residues of the estrogen receptor based on molecular docking. In addition, six compounds display the great affinity by SPR. The method established in the study could be used to rapidly screen estrogen receptor ligands in Traditional Chinese medicine. The results demonstrated that the affinity ultrafiltration–UHPLC-Q-Exactive Orbitrap mass spectrometry method not only aids in the interpretation of the potential bioactive components and possible mechanisms of action of Arnebiae Radix but also provides a further effective basis for the quality control of this valuable herb medicine.
研究领域:
中药学
·
生物化学
·
药物化学
✓ 已验证
DOI
PubMed
高影响因子
Arabian Journal of Chemistry
·
2023
·
IF 6
Kaiquan Yu,Jian Li,Yuqi Chen,Min Zhang,Jiaxin Li,Shani Li,Qing Li,Ling Liu,Lilan Yi,Qingjiao He
Although Abelia macrotera has long been used as the raw material for the special snack “immortal tofu” by Chinese population, the composition and activity of its leaf and stem are rarely studied. Ultrahigh-performance liquid chromatography-quadrupole (UHPLC-Q)-Exactive Orbitrap mass spectrometry and various experiments were used for in vitro study of its chemical composition and antioxidant, antityrosinase, and anti-inflammatory activities . A fast, accurate, and sensitive UHPLC-Q-Exactive Orbitrap mass spectrometry method has been established and effectively used for the determination of the chemical composition of the leaf and stem of A. macrotera . The biological activities of the leaf and stem extracts of the A. macrotera were determined in vitro by antioxidant and anti-inflammatory methods. A total of 142 chemical constituents including 48 flavonoids, 65 organic acids, 12 phenylpropanoids, and 19 others were identified by UHPLC-Q-Exactive Orbitrap mass spectrometry. The results show that the leaf and stem extracts have wide and significant antioxidant capacities, including scavenging effects of DPPH, ABTS and hydroxyl radicals, and the ability to reduce both iron and copper metal ions. Additionally, they showed a strong inhibition of NO production, with a dose-dependent inhibition. To the best of our knowledge, this is the first study to report the identification and content determination of the chemical components of the A. macrotera leaf and stem. These results will be beneficial to further understand its medicinal value.
研究领域:
药用植物学
·
分析化学
·
生物化学
✓ 已验证
产品关联
DOI
高影响因子
BIOMEDICAL CHROMATOGRAPHY
·
2020
·Vol. 34
·期 7
·e4838
·
IF 1.728
De-en Han,Yanmei Shi,Ping Tian,Hengchao Wei,Mingsan Miao,Xiu-min Li
A rapid and sensitive method was developed and validated for the quantitative determination of xanthopurpurin (XPP) in rat plasma using ultra-performance liquid chromatography-electrospray ionization-Orbitrap mass spectrometry. XPP inhibits IgE production and prevents peanut-induced anaphylaxis. The XPP and emodin (internal standard) were determined in negative ion mode with m/z 239.0350 → 211.0400 and 269.0455 → 241.0507, respectively. The separation process was achieved using an ACQUITY UPLC HSS T 3 column with acetonitrile and 0.1% formic acid in water (85:15). The linear range was 0.5–100 ng/mL, and the correlation coefficient ( r 2 ) was > 0.993. The inter-day and intra-day precision was within an acceptable range of 15%. The extraction recovery and matrix effect were 78.9–87.2% and 94.3–98.5%, respectively. Under different conditions, the XPP was stable in the range of 5.6–10.6%. This method was successfully applied to study the pharmacokinetics of XPP with an oral dose of 10.0 mg/kg and intravenous dose of 2.0 mg/kg in rats. The absolute oral bioavailability of XPP was 4.6%.
研究领域:
分析化学
·
药理学
·
质谱分析
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF MASS SPECTROMETRY
·
2023
·Vol. 59
·期 1
·e4990
·
IF 2.3
Yingying Liu,Xue Wang,Danyang Zhang,Chen Wang,Haijiao Xie,Hongping Chen,Yunfeng Chai
Decarboxylation is known to be the major fragmentation pathway for the deprotonated carboxylic acids in collision-induced dissociation (CID). However, in the CID mass spectrum of deprotonated benzoic acid ( m/z 121) recorded on a Q-orbitrap mass spectrometer, the dominant peak was found to be m/z 93 instead of the anticipated m/z 77. Based on theoretical calculations, 18 O-isotope labeling and MS 3 experiments, we demonstrated that the fragmentation of benzoate anion begins with decarboxylation, but the initial phenide anion ( m/z 77) can react with trace O 2 in the mass analyzer to produce phenolate anion ( m/z 93) and other oxygen-containing ions. Thus oxygen adducts should be considered when annotating the MS/MS spectra of benzoic acids.
研究领域:
分析化学
·
质谱学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
·
2020
·
IF 3.209
YueTao Liu,XinQi Li,AiPing Li,Ke Li,XueMei Qin
Danggui Buxue Decoction (DBD), a famous traditional Chinese medicine (TCM), is often used to treat anemia in China. However, its underlying therapeutic mechanism is unclear. Through the analysis of body weight, spleen and thymus indexes, peripheral blood routine and pathological section of femur, it was obviously that DBD could significantly improve acetylphenylhydrazine (APH) + cyclophosphamide (CTX) induced anemia mice in the present work. Ultra high performance liquid chromatography coupled with quadrupole – Exactive mass spectrometry (UHPLC Q-Exactive MS) based metabolomics and lipidomics was further utilized to screen out differential spleen metabolites associated with DBD treatment. A total of 26 differential metabolites including 8 polar metabolites and 18 lipids were firstly obtained to relate with anemia mice. 7 polar metabolites and 10 lipids among them were reversed by DBD, which the regulation of pyrimidine metabolism and glycerophospholipid metabolism were mainly associated to the anti-anemia effect of DBD based on MetaboAnalyst analysis. Through random forest analysis (RF), ROC analysis and pearson matrix correlation, three metabolites, cytosine, uracil and PC (o-16:1(9Z)/20:0), were further screened out as the potential pharmacodynamic biomarkers associated with the efficacy of DBD. This study provided a methodological reference for the study of the mechanism of TCM.
研究领域:
药理学
·
中医药学
·
代谢组学
·
脂质组学
·
药物化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
·
2023
·Vol. 415
·期 26
·6399-6410
·
IF 4.3
Jiang Maoyuan,Hua Shiyao,Zou Liang,Wang Yitao,Li Peng
Huangqi Guizhi Wuwu decoction (HGWD), as a classical formula, has been used for thousands of years in China. In this work, a comprehensive strategy was proposed for characterizing the chemical profile of HGWD based on online two-dimensional hydrophilic interaction and reversed-phase liquid chromatography coupled with hybrid linear ion trap-Orbitrap mass spectrometry (online HILIC × RP-ESI/HRMS/MS n ). The compounds in HGWD were first separated by the combined use of an XBridge amide column (150 × 4.6 mm, 3.5 μm) and Accucore C18 column (50 mm × 4.6 mm, 2.6 μm). Modulation with assistant technology, including trap columns and online dilution, was optimized and developed to decrease potential analyte loss and improve the resolution of the system. Subsequently, the accurate mass was determined by high-resolution Orbitrap and MS n fragment data by a hybrid linear ion trap (LTQ). In total, 170 chemical constituents were unambiguously identified or tentatively characterized in both positive and negative ion modes. Our study demonstrated that the proposed online HILIC × RP system coupled to the LTQ-Orbitrap MS platform is an efficient analytical technique for characterizing the chemical profile of multicomponent systems.
研究领域:
分析化学
·
药物分析
·
中医药学
·
质谱分析
·
色谱分析
✓ 已验证
DOI
高影响因子
危险品化学品经营许可证（带存储）