《美国质谱学会杂志》发表的研究论文涵盖了质谱的各个方面，涵盖了质谱可以发挥作用的科学探究领域。该杂志发表的论文范围广泛，涉及质量的基础和应用光谱学。基础科目包括仪器原理、设计和演示、气相离子的结构和化学性质、热力学性质研究、离子光谱学、化学动力学、电离机制、离子碎裂理论、簇离子和势能表面。除了全文之外，该期刊还提供通讯、应用笔记、账户和观点

The Journal of the American Society for Mass Spectrometry publishes research papers covering all aspects of mass spectrometry, including its applications in various scientific inquiries. The journal features a wide range of papers that encompass both fundamental and applied spectroscopy. Fundamental topics include principles of instrumentation, design and demonstration, structure and chemical properties of gas-phase ions, studies of thermodynamic properties, ion spectroscopy, chemical kinetics, ionization mechanisms, ion fragmentation theory, cluster ions, and potential energy surfaces. In addition to full articles, the journal also offers communications, application notes, accounts, and viewpoints.

《Journal of the American Society for Mass Spectrometry》发表的研究论文涵盖质谱的各个方面，涉及质谱在科学研究中的广泛应用。该杂志的论文范围广泛，涵盖基础和应用光谱学。基础主题包括仪器原理、设计与演示、气相离子的结构与化学性质、热力学性质研究、离子光谱学、化学动力学、电离机制、离子碎裂理论、簇离子和势能表面等。此外，期刊还提供通讯、应用笔记、账户和观点等内容。

Journal of the American Society for Mass Spectrometry

Metabolites are building blocks of cellular function. These species are involved in enzyme-catalyzed chemical reactions and are essential for cellular function. Upstream biological disruptions result in a series of metabolomic changes and, as such, the metabolome holds a wealth of information that is thought to be most predictive of phenotype. Uncovering this knowledge is a work in progress. The field of metabolomics is still maturing; the community has leveraged proteomics experience when applicable and developed a range of sample preparation and instrument methodology along with myriad data processing and analysis approaches. Research focuses have now shifted toward a fundamental understanding of the biology responsible for metabolomic changes. There are several types of metabolomics experiments including both targeted and untargeted analyses. While untargeted, hypothesis generating workflows exhibit many valuable attributes, challenges inherent to the approach remain. This Critical Insight comments on these challenges, focusing on the identification process of LC-MS-based untargeted metabolomics studies-specifically in mammalian systems. Biological interpretation of metabolomics data hinges on the ability to accurately identify metabolites. The range of confidence associated with identifications that is often overlooked is reviewed, and opportunities for advancing the metabolomics field are described. Graphical Abstract ᅟ.

Alexandra C. Schrimpe-Rutledge

Simona G. Codreanu

Stacy D. Sherrod

John A. McLean

J. Am. Soc. Mass Spectrom.

Untargeted Metabolomics Strategies—Challenges and Emerging Directions

Optimization of mass spectrometric parameters for a data dependent acquisition (DDA) experiment is essential to increase the MS/MS coverage and hence increase metabolite identifications in untargeted metabolomics. We explored the influence of mass spectrometric parameters including mass resolution, radio frequency (RF) level, signal intensity threshold, number of MS/MS events, cycle time, collision energy, maximum ion injection time (MIT), dynamic exclusion, and automatic gain control (AGC) target value on metabolite annotations on an Exploris 480-Orbitrap mass spectrometer. Optimal annotation results were obtained by performing ten data dependent MS/MS scans with a mass isolation window of 2.0 m/z and a minimum signal intensity threshold of 1 × 104 at a mass resolution of 180,000 for MS and 30,000 for MS/MS, while maintaining the RF level at 70%. Furthermore, combining an AGC target value of 5 × 106 and MIT of 100 ms for MS and an AGC target value of 1 × 105 and an MIT of 50 ms for MS/MS scans provided an improved number of annotated metabolites. A 10 s exclusion duration and a two stepped collision energy were optimal for higher spectral quality. These findings confirm that MS parameters do influence metabolomics results, and propose strategies for increasing metabolite coverage in untargeted metabolomics. A limitation of this work is that our parameters were only optimized for one RPLC method on single matrix and may be different for other protocols. Additionally, no metabolites were identified at level 1 confidence. The results presented here are based on metabolite annotations and need to be validated with authentic standards.

Hailemariam Abrha Assress

Mario G. Ferruzzi

Renny S. Lan

Optimization of Mass Spectrometric Parameters in Data Dependent Acquisition for Untargeted Metabolomics on the Basis of Putative Assignments

基于假定鉴定的非靶向代谢组学数据依赖采集质谱参数优化

Introduced in the late 1980s as a reducing reagent, Tris (2-carboxyethyl) phosphine (TCEP) has now become one of the most widely used protein reductants. To date, only a few studies on its side reactions have been published. We report the observation of a side reaction that cleaves protein backbones under mild conditions by fracturing the cysteine residues, thus generating heterogeneous peptides containing different moieties from the fractured cysteine. The peptide products were analyzed by high performance liquid chromatography and tandem mass spectrometry (LC/MS/MS). Peptides with a primary amine and a carboxylic acid as termini were observed, and others were found to contain amidated or formamidated carboxy termini, or formylated or glyoxylic amino termini. Formamidation of the carboxy terminus and the formation of glyoxylic amino terminus were unexpected reactions since both involve breaking of carbon-carbon bonds in cysteine.

Peiran Liu

Brian W. O’Mara

Bethanne M. Warrack

Wei Wu

Yunping Huang

Yihong Zhang

Rulin Zhao

Mei Lin

Michael S. Ackerman

Peter K. Hocknell

Guodong Chen

Li Tao

Siegfried Rieble

Jack Wang

David B. Wang-Iverson

Adrienne A. Tymiak

Michael J. Grace

Reb J. Russell

A tris (2-carboxyethyl) phosphine (TCEP) related cleavage on cysteine-containing proteins

含半胱氨酸蛋白中与三(2-羧乙基)膦(TCEP)相关的裂解

D-Amino acids are important biological molecules. Improved analytical methods for their resolution and quantification remain of keen interest. In this study, we investigated the use of Marfey's reagent (chiral) derivatization coupled with LC-MS/MS-based separation and detection of the resulting diastereomers for quantification of the 19 common L- and D-amino acids and glycine. Standard formic acid (pH 2)-based separations on reverse phase media were unable to separate all 19 amino acid DL pairs. In contrast, a water/acetonitrile/ammonium acetate (pH 6.5) solvent system allowed all 19 amino acid DL pairs to be chromatographically resolved on a 30 min gradient, with negative mode detection at pH 6.5 giving good sensitivity. Derivatization reaction rates between amino acids varied substantially, with overnight derivatization required for some amino acids. Chromatography at pH 6.5 combined with MS/MS quantification in negative mode demonstrated good linearity over a wide concentration range for all 20 amino acids. Matrix effects, assessed with an MRSA extract, were negligible. Marfey's derivatized analytes were stable for 24 h at room temperature. This method was demonstrated by determining the levels of these analytes in mid-log phase MRSA extracts. This approach provides for the chromatographic resolution and MS/MS-based quantification of all 20 common L- and D-amino acids in complex matrices. Graphical Abstract.

Navid J. Ayon

Amar Deep Sharma

William G. Gutheil

LC-MS/MS-Based Separation and Quantification of Marfey’s Reagent Derivatized Proteinogenic Amino Acid <scp>dl</scp>-Stereoisomers

基于LC-MS/MS的Marfey试剂衍生化蛋白质氨基酸<scp>dl</scp>-立体异构体的分离与定量

Biological applications of mass spectrometry have grown exponentially since the discovery of MALDI and electrospray ionization techniques. This growth has been further fueled by the massive volume of DNA sequence information that is now available. An ambitious goal of some of this research is to monitor the level and modification of all proteins and metabolites in a biological sample such as plasma. A major research effort in mass spectrometry and related disciplines has been expended over the past several years toward reaching this and other less ambitious goals, and considerable progress has been made; but the presently available tools are clearly not sufficient for these very difficult tasks. In this "critical insight" discussion we suggest that recent advances in time-of-flight (TOF) technology with MALDI ionization may provide some important new tools for achieving the goals of biological research.

Marvin L. Vestal

The Future of Biological Mass Spectrometry

生物质谱分析的未来

Electrospray ionization mass spectrometry (ESI-MS) can retain intact protein structures, but details about partially folded and unfolded protein structures during and after introduction to the gas phase are elusive. Here we use ESI-MS with chemical cross-linkers to compare denatured cytochrome

Rebecca L. Cain

Ian K. Webb

Comparison of Partially Denatured Cytochrome <i>c</i> Structural Ensembles in Solution and Gas Phases Using Cross-Linking Mass Spectrometry

使用交联质谱法比较部分变性细胞色素c在溶液和气相中的结构集合

The thermal decomposition of per- and poly fluoroalkyl substances (PFAS) is poorly understood. Here, we present an innovative, comprehensive analytical method to investigate their thermal decomposition, including perfluorocarboxylic acids (PFCAs), alcohol, sulfonates, and GenX (acid dimer), focusing on identifying their breakdown products. In this study, evolved gas analysis-mass spectrometry (EGA-MS) was used for fast real-time screening to determine the significant temperatures to be investigated with the thermal desorption-pyrolysis coupled with gas chromatography-mass spectrometry (TD-Py-GC-MS), which provided detailed information about evolved PFAS and their breakdown products. This approach enabled a systematic study of perfluorocarboxylic acids (PFCAs) ranging from C

Kateřina Litvanová

Bethany Klemetsrud

Feng Xiao

Alena Kubátová

Investigation of Real-Time Gaseous Thermal Decomposition Products of Representative Per- and Polyfluoroalkyl Substances (PFAS)

代表性全氟和多氟烷基物质（PFAS）气态热分解产物的实时研究

Cold EI improves all of the central GC-MS performance aspects, but even though it is known for providing enhanced molecular ions, it is important to realize that Cold EI mass spectra also include all of the standard EI fragment ions. Thus, Cold EI mass spectra are fully compatible with mass spectral libraries, such as NIST for sample identification. As a result, Cold EI mass spectra (unlike any other soft ionization method) provide highly effective identifications that are often better than those obtained with standard EI for a few reasons:1).Cold EI mass spectra with enhanced molecular ions typically provide higher identification probabilities than standard EI, even though scoring lower matching factors (false alternatives scores are lowered much more).2).The visually observed molecular ions further serve to confirm or reject the NIST library identifications.3).Molecular ions provide isotope abundances that serve with our TAMI software for automatic confirmation or rejection of the NIST library identification and provide an elemental formula in case the compound is not in the library.4).The Cold EI identification probability can be even higher than that of a mass spectrum with a perfect match of 999 that can be obtained by NIST library searching its own mass spectrum.5).The clear Cold EI molecular ion enables the use of the NIST library option of constraints search with the molecular ion that further significantly increases the identification probability. Our findings are demonstrated with mass spectra of hexadecane (n-C

Aviv Amirav

Benny Neumark

Oneg Elkabets

Tal Alon

NIST Library Identification Probabilities Are the Highest with Cold EI Mass Spectra

NIST库识别概率在使用冷电离质谱时最高

This Perspective explores the transformative impact of ultrahigh-resolution mass spectrometry (UHR-MS), particularly Fourier transform ion cyclotron resonance (FT-ICR-MS), in the characterization of complex environmental and petroleum samples. UHR-MS has significantly advanced our ability to identify molecular formulas in complex mixtures, revolutionizing the study of biogeochemical processes and organic matter evolution on wide time scales. We start by briefly reviewing the main technological advances of UHR-MS in the context of petroleum and environmental applications, highlighting some of the challenges of the technology such as quantitation and structural identification. We then showcase a selection of impactful applications published in the last 20+ years. In the field of environmental lipidomics, high-resolution analysis of lipids in sediments enables multiproxy studies and provides novel insights into past environmental conditions. UHR-MS has also facilitated the characterization of kerogen, a complex, poorly soluble mixture formed from sedimented organic matter over geological time scales, and the identification of polar compounds within its fractions. In petroleum (geo)chemistry, UHR-MS has enabled the identification of biomarkers such as petroporphyrins, asphaltenes, and high-molecular-weight naphthenic acids, shedding light on the molecular complexity of crude oil. The application of UHR-MS in oil spill science has revealed significant molecular transformations during weathering processes, such as photo-oxidation, which are crucial for assessing the environmental impact of past spills and improving the preparedness for future spills. These advancements underscore the role of this maturing analytical technology in deepening our understanding of geochemical processes and biogeochemical cycles, highlighting its potential for future research directions in organic geochemistry.

Jagoš R. Radović

Renzo C. Silva

Ultrahigh-Resolution Mass Spectrometry Advances for Biogeochemical Analysis: From Seafloor Sediments to Petroleum and Marine Oil Spills

超高压分辨率质谱法在生物地球化学分析中的进展：从海底沉积物到石油和海洋石油泄漏

Sodium dodecyl sulfate (SDS) plays a pivotal role in protein denaturation, tissue extraction, and protein mass-based electrophoretic separations. However, even modest concentrations of SDS can cause column overpressure, retention time shifts, and ionization signal suppression during liquid chromatography-tandem mass spectrometry (LC-MS/MS) analyses. Thus, SDS removal is a critical step for LC-MS/MS analysis of protein digests containing SDS. This study describes an inexpensive and high-throughput method to remove SDS from protein digests using weak-anion exchange (WAX) resins in 96-well filter plates. Requiring less than 3 min, this method can reduce SDS concentrations from 0.1-0.4% to less than 5 ppm and from 0.6-1% to less than 100 ppm. After SDS removal, the recoveries of unmodified tryptic peptides and phosphorylated peptides (at 94.3 nM) were ∼90% and ∼70%, respectively. Additionally, when using aqueous 1% SDS to solubilize trastuzumab-spiked mouse serum and subsequently removing the SDS using the WAX resin, quantitation of trastuzumab exhibited excellent linearity (

Weikai Cao

Phillip Y. Chu

Merlin L. Bruening

Rachel Liuqing Shi

Hilda Hernandez-Barry

John C. Tran

Efficient, Low-Cost, and High-Throughput Sodium Dodecyl Sulfate (SDS) Removal from Protein Digests Using Weak-Anion Exchange

高效、低成本、高通量去除蛋白质消化物中的十二烷基硫酸钠（SDS）使用弱阴离子交换

Abbreviation	J. Am. Soc. Mass Spectrom.
Journal Impact	3.15
Quartiles(Global)	SPECTROSCOPY(Q1)

ISSN	1044-0305, 1879-1123
h-index	139

Publication Information	Publisher: American Chemical Society，Publishing cycle: Monthly，Journal Type: journal，Open Access Journals: No
Basic data	Year of publication: 1990，Proportion of original research papers: 100.00%，Self Citation Rate:16.10%， Gold OA Rate: 18.80%
Average review cycle	网友分享经验：一般,3-6周
Average recruitment ratio	网友分享经验：较难

Journal of the American Society for Mass Spectrometry

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