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Shimadzu at ASMS 2011

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  MP08   119   A novel automated 2D-LCMS-IT-TOF system compatible with non-volatile salts applied to accelerating impurity ID workflow in chemistry, manufacturing and controls

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Chemistry, manufacturing, and controls (CMC) information is required to support the approval of an abbreviated new drug application (ANDA). It allows reviewers to assess critical formulation and manufacturing process variables, but to identify potential risks involved with the design and manufacturing of the product. Due to the globalization of supply chain and associated regulatory issues, the requirement for impurity profiling and identification has dramatically increased. However, impurity profiling and identification is often based on optimised separations developed with non-volatile-salt and ion-pair reagents. Transferring methods to volatile buffer separations amenable for MS detection is labor-intensive and risks missing impurities. To automate non-volatile based impurity analysis a 2D-LCMS-IT-TOF has been developed and applied to the separation of sulfa drugs using phosphate buffers.

  TP05   81   A Novel Peptide Mapping Method Using LC-TOF MS with Peptide Accurate Mass Database

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Peptide mapping is one of the most important and widely used techniques in quality control of bio therapeutic proteins. It is used to verify the complete amino acid sequence, including modifications of the proteins so as to ensure the product integrity and its stability. The general workflow typically involves digestion of the protein, separation and characterization of the peptides by LC chromatogram profile or LC/MS/MS sequencing. Here, we present a rapid and reliable peptide mapping analysis of Myoglobin protein using a high resolution LCMS-IT-TOF mass spectrometer coupled with accurate peptide mass database in a MetID Solution data processing software.

  TP02   27   An Optimized Design of the Desorption Corona Beam Ionization Source (DCBI) and its Applications

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  THP31   572   Analysis of Protein Glycosylation Using Multi-Dimensional Separation and Multi-Stage Mass Spectrometry

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Comprehensive analysis of the glycoproteins has substantial relevance to the identification of circulating biomarkers that may have predictive value and utility for disease diagnosis. The considerable complexity of protein glycosylation and vast dynamic range of glycoprotein abundance in biological fluids present a formidable challenge. Integrated multi-dimensional separation approach including affinity selection, buffer exchange, digestion, sample desalting and reverse phase separation could result in enormous simplification of glycomics samples. Besides Lectin base affinity selection an immunoassay technique replaces immobilize antibodies column. Antibodies are added to the sample and antibody-antigen complexes are formed in solution. This results in enhanced kinetics. Multi-stage mass spectrometry incorporating a database of MSn spectra measured from Glycans of known structure allows sensitive, accurate identification of glycan structures.

  TP15   342   Analysis of Recycled Polyesters using SEC-MALDI and Precipitation Method

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Recently industrial and social demands for analysis of some commercial products made of recycled polyesters are increasing. Oligomer analysis by MALDI-TOFMS is one of the powerful techniques to evaluate the recycled polyesters, whereas there are still some problematic issues of MALDI-TOFMS in analysis of a broad polydispersity polymer or in analysis of a complicated mixture due to mass discrimination. Although SEC-MALDI is one of the essential techniques to solve the issues, precipitation method is thought to be suitable for multi-sample analysis because of shorter required time than SEC-MALDI. In this report, the two preparative methods were applied to analysis of oligomers extracted from recycled PBT, PC, and PET, and examined their usability. 

  MP08   123   Applying Japanese pharmacopeia draft purity test methods to atrovastatin calcium hydrate impurity profiling using 2D-LCMS-IT-TOF system

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Pharmaceutical companies are facing significant challenges as a result of a period of exclusivity losses which has opened up new generic competition. As one example, Pfizer's $10 billion-a-year drug, the cholesterol fighter Lipitor, will lose patent protection in the U.S in November 2011 which will release the generic form. However, to gain regulatory approval for generic marketing requires strict adherence to regional regulatory requirements. In this paper we describe an automated 2D-LC/MS-IT-TOF method that can be applied to a standard Japanese Pharmacopeia draft purity test in the analysis of atorvastatin calcium hydrate (ATO, brand name Lipitor).

  THP31   582   Automated glycopeptide analysis system combining glycopeptide analysis software and MALDI-DIT MS

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  TP31   655   Biomarker Discovery in Duchenne Muscular Dystrophy Using Parallel Nanotechnology Based Affinity Capture Enrichment

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Duchenne’s muscular dystrophy (DMD) is an X-linked lethal muscle wasting disease caused by a mutation in the dystrophin gene. Currently, serum creatine kinase (CK) is the only biomarker used to monitor DMD progression and the response to therapy. However, the CK levels are not reliable because of significant variation due to a variety of confounding factors. Therefore, there is a need to identify a well-defined set of signature molecules that could be used as biomarkers. Our hypothesis is that deficiency of dystrophin in the skeletal muscle membrane reduces the membrane integrity resulting in the release of muscle specific proteins into serum that could serve as specific and reliable biomarkers for DMD.

  MP24   429   Characterization and sequence identification of peptides by the method involving UFLC assay coupled with MALDI-QIT-Tof analysis

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High-throughput proteomics aims to investigate dynamically changing proteins expressed by a full organism, specific tissue or cellular compartment under certain conditions. High-sensitivity mass spectrometry has gradually become a significant tool for characterizing peptides. Here, we analyzed Angiotensin II using UFLC coupled with MALDI-QIT-ToF. The results indicated that AXIMA Resonance was capable of analyzing the peptide sequence accurately and provide the corresponding fragmentation information thoroughly, thus suggesting a potential strategy involving UFLC assay coupled with MALDI-QIT-ToF MS5 analysis on high-throughput proteomics study in future.

  WP13   232   Defining the metabolomeusing GCMS -quantitation of compromises resulting from temperature gradient and scan rate in quadrupolesystems

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Quadrupole GCMS, the initial technique used for Metabolomics analysis, continues to be a mainstream technique because of factors such as the availability of mass spectral libraries, relatively low instrument costs and low cost per sample. A key driver for the future development of Metabolomics is both high throughput and the reduction in cost per sample. High throughput with GCMS this is achieved through the use of faster temperature gradients and the reliance on mass spectral deconvolution algorithms to resolve analytes in the metabolome. However, in order to get characterize each compound it is necessary to fully optimize GCMS systems with the correct combination of mass spectrometer scan rate and GC oven temperature gradient.

  MP10   179   Detection and Identification of Components from Extracts of Cornus Officinalis by Liquid Chromatography Hybrid Ion Trap Time-of-Flight Mass Spectrometry

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The chemical components in traditional Chinese medicine (TCM) are responsible for their therapeutic effects and very important in the modernization of TCM. Standard substances of cornus officinalis in existence were firstly analyzed by using electrospray ionization IT-TOF tandem mass spectrometry. Mass spectrometry character behavior has been summed up and product ion mass spectra have been examined at high mass resolution allowed unambiguous determination of the elemental composition of fragment ions. Based on the retention time, mass spectrum and fragmentation pathway, 36 components from ethanol extracts of cornus officinalis have been identified. The identification process of two compounds of these components was shown as examples. This method can be used to find changes occurred in the roasting and refining process of Chinese medicine.

  THP07   135   Detection of amphetamines in unprocessed biological fluids using restricted access media columns and UHFLC-MS/MS

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As mass spectrometry continues to push into the analysis of broader classes of compounds from more complex sources, the majority of time spent on analyzing a sample is on its preparation. Here we describe the analysis of amphetamines, which are increasingly common drugs of abuse, by injecting saliva as a test biological matrix using a MAYI-SCX trap column, elute methodology and the LC-MS 8030 QQQ detector.

  WP36   666   Detection of phosphatidylethanol homologues in liver samples as biomarkers for alcohol treated rats and mice

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In LC/MS-based metabolic profiling studies investigating the effects of alcohol using the intragastric feeding model in rodents a significant number of metabolites were up-regulated by alcohol treatment in both rat and mouse livers, including fatty acyl metabolites such as octadecatrienoic acid and eicosapentaenoic acid, a number of fatty acid ethyl esters such as ethyl arachidonate, ethyl docosahexaenoic acid and ethyl oleate and phosphatidylethanol (PEth) homologues. PEth 18:0/18:2 and PEth 16:0/18:2 homologues are currently considered as potential biomarkers for harmful and prolonged alcohol consumption in man. In this analysis, a quantitative approach using a fast scanning triple quadrupole MS/MS was used to further define the change in these potential biomarkers in the rodent intragastric model.

  MP10   182   Determination, characterization and stability studies of pigments from Bougainvillea spp

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Bougainvillea species is a commonly found plant used for ornamental and beautification purposes. These plants possess botanical property of easy growth without any special treatment. The most interesting feature of these plants is the stability of the pigment(s), which apparently are not affected by variation in temperature and water supply. These features give an interesting scope for identification of variation in pigments in various species of Bougainvillea and stability under accelerated conditions once isolated from bracts. This can give a potential indication about commercial viability of these pigments.

  MP04   72   Development of Automated Liquid-Phase Microextraction-Gas Chromatography/Mass Spec

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Solid-phase extraction and liquid-liquid extraction have been the most practiced procedures for extractions from aqueous samples. In the past two decades, there has been a great of interest to develop extraction techniques that require less sample and organic solvent. Solid-phase microextraction which uses a polymeric coating on a fused silica fiber and a related procedure stir-bar sorptive extraction meets these criteria. Both techniques are commercially available. A complementary technique is liquid-phase microextraction (LPME). However, LPME techniques are largely manually operated. There have been a limited number of automated LPME studies, but these have not been widely adopted. The objective of the present work was to develop automated LPME by using an autosampler (AOC-5000) attached to a GC/MS (Shimadzu GCMS-QP2010) system.

  THP04   82   Development of fast scanning technologies for a triple quadrupole mass spectrometer

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We present the development of a triple quadrupole mass spectrometer with a scan speed of 15,000u/sec without loss of sensitivity, resolution and mass stability applied to MS and MS/MS data acquisitions. To achieve a high scan speed in triple quadrupole analysis the design has taken into a number of factors including the dynamics of ion transmission between Q1 and the detector, increased ion energy applied to both Q1-Q3 and the enhanced responsiveness of RF power supplies applied to Q1-Q3. This design was applied to the high scan speed analysis of several sulfa drugs using neutral loss scan, precursor ion scan and product ion scan modes.

  TP15   343   Differential Analysis in Polysulfide Silane Coupling Agents by High mass Accuracy MSn and Multivariate Statistical Technique

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Silane coupling agents are effective for the improved adhesion at the interface between the organic and inorganic materials. Usually, fillers are added to rubber compound to enhance the strength and improve the performance of tires. Siliceous fillers that are nonpetroleum resources have recently been frequently utilized in the manufacture of tires. Silane coupling agents can combine the siliceous fillers with the rubber molecules. Analysis of silane coupling agents in tires is therefore important for the evaluation or improvement in developing of tires. Here, we present an example demonstrating the differential analysis of four same structured polysulfide silane coupling agents produced by different manufacturers using high mass accuracy MSn and multivariate statistical technique.

  WP19   354   Differential analysis of natural products using fast polarity switching TOFMS acquisition with high mass accuracy and metabolomics-based approach

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The metabolomics technique can rapidly bring information about the similarities and differences within a chromatographic dataset. A metabolomic based approach has been established for metabolite profiling and biomarker discovery; however, it is equally applicable to other research fields including industrial chemical product characterization, food analysis and natural product research. In the case of natural product research, sample profiling is often a significant challenge due to the intrinsic differences between samples influenced by extraction method, harvest-time, and local environmental factors in the plant producing area. In this study a quadrupole ion trap-time of flight MS was used to generate high accuracy MSn data on plant extracts taken from different sample classes to determine metabolite profiles and to identify specific endogenous components.

  MP23   422   Fast mycotoxin analysis with MRM, full scan MS, and data dependent MS-MS for untargeted screening

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Mycotoxins are fungal poisons that threaten the world food supply. Regulatory agencies have imposed limits on levels of mycotoxins allowed in food. Food safety is ensured by testing for the presence of mycotoxins by LC-MS-MS. UHPLC-MS-MS offers the best combination of selectivity, sensitivity, and speed for detection of these compounds in complex matrices. In addition to known mycotoxins, many other known and unknown chemicals threaten the food supply; however their presence might be missed by methods which rely exclusively on MRM settings for detection. Therefore we have developed an extremely fast and reliable method for the detection of mycotoxins in food which has the additional advantage of collecting scan and data dependent MS-MS for untargeted screening of unknown chemical threats.

  WP10   171   Fast polarity switching and MRM triggered automatic MS/MS applied to benzodiazepines and their metabolites in clinical and forensic analysis

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Benzodiazepines are now among the most commonly-prescribed drugs, which increases their potential for addiction and abuse, and they are often found in combination with other drugs in drug-related fatalities or drug facilitated sexual assault cases. Using fast polarity switching and MRM triggered automatic MS/MS, a new method package was developed for the simultaneous screening and quantification of almost all benzodiazepines and benzodiazepine-like substances, which are available in Japan and relevant in clinical and forensic cases. This method, and associated MS/MS database, will be applied to both low dose and high dose benzodiazepines abuse in forensic analysis.

  MP15   291   GlycosylationProfiling of Therapeutically Active Glycoproteins: Identification of Glycansin Recombinant Factor IX using Directed MALDI-QIT-TOF-MSnand a Glycan Database

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High levels of quality control are required for the characterisationof recombinant biopharmaceuticals to ensure batch-to-batch reproducibility, safety and efficacy. In particular, post-translational processing of recombinant proteins (e.g. glycosylation) must be carefully characterisedand methods must be developed for the profiling of such glycosylationpatterns in the products of biomanufacturing. Due to the branched nature of glycans, the unambiguous identification of glycanstructures is not trivial. Here, we use a software-directed multistage MALDI mass spectrometric approach which guides the user through the process of structural analysis of glycanswith the aim of identifying a single structure contained in a glycandatabase (Accurate Glycan Analyser, Shimadzu, Japan), without the need for manual interpretation of MSndata. The Accurate Glycan Analyserincludes a scoring system that helps distinguish structural isomers and allows confirmation of the identified structure against a reference spectrum. Unlike other commercially available glycan‘identification’software tools, the reference spectra contained within the database are not theoretical but, instead, are real MSnspectra, previously acquired using our instrumentation (MALDI-QIT-TOF MS). We have optimisedsample preparation steps and derivatisationof released N-glycansusing a standard protein (fetuin). We then successfully applied these methods for the characterization of blood coagulation Factor IX. In our workflow, N-glycansfrom plasma-derived Factor IX (pd-FIX) and commercially available recombinant Factor IX (rec-FIX (BeneFIX)) were investigated.

  THP25   455   High Energy Collision Induced Dissociation in Digital Linear Ion Trap Mass Analyzer

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  MP09   165   High speed data acquisition and polarity switching MS/MS applied to water-soluble vitamin analysis using a novel multi-mode ODS separation

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Vitamins are essential for healthy growth and development and the need to analyze multivitamin products in the food and pharmaceutical industries is becoming increasingly important. However, the analysis of water-soluble vitamins (B and C) is compromised by the polar nature and poor retention characteristics. A mixed mode bonded silica chemistry using ODS+cation+anion ligands has the advantage that it can be used to separate highly polar compounds and exhibits similar behavior to ODS columns for non-ionic compounds whilst the IEX ligands provide a normal phase interaction for separation. This column chemistry was applied to the simultaneous analysis of water-soluble vitamins using fast polarity switching and high speed data acquisition MS/MS analysis.

  MP08   122   High speed polarity switching MS/MS applied to polymer additives analysis

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Polymer additives include those materials used to make and modify polymers and are used in a highly diverse range of applications such as plastics, synthetic fibers, elastomers, adhesives, polyols, polyurethanes and lubricating oils and greases. As innovation expands polymer types and uses, formulations become increasingly complex and as a result identifying additives in polymer formulations is critical to product formulation for performance, health, safety and cost of manufacture. It also allows for analysis of competitive products and investigation of alternative technologies. A fast polarity switching method with high speed data acquisition has been developed for MS/MS analysis to identify unknown additives in polymer formulations.

  TP10   227   Identification of in vitro Lycopene Metabolites Using Isotope Pattern-Dependent MS/MS

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  WP   358   LCMS analysis of a Chinese herbal medicine product

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The variety of Chinese herbal medicine products in the internet is steadily increasing; however, many of these “herbal mixtures” also contain non-licensed ingredients to improve the biological effect. The amount of illegal products has increased over the last years and creates a big demand of fast analytical methods to investigate imported drugs. Very efficient is the combination of fast chromatographic separation methods and mass spectrometry for identification and characterization of unknown components. In this study we describe the analysis of a plant extract. For the analysis we used a combination of a fast HPLC method and a hybrid MS which combines the MSn capability of an ion trap with the high mass accuracy and high resolution of a TOF analyzer

  CORP   1   Next Era of Mass Spectrometry: Speed Beyond Comparison

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Mass spectrometry is a powerful tool for a wide variety of challenging analyses. From the analysis of trace environmental pollutants in our atmosphere and toxins in our foods to the discovery of new biomarkers capable of diagnosing diseases sooner, modern mass spectrometers provide accurate mass information quickly. The explosion of mass spectrometer applications has resulted in dramatic advances in MS hardware and software in the last decade.

  CORP   2   Perfinity Workstation: Quality through Automation

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By exploiting new separations technology, the Perfinity Workstation offers a complete, automated solution for protein sample prep and analysis. Not only does it dramatically reduce the time required to have peptides ready for LC-MS analysis (less than 10 minutes), it enables researchers to obtain consistent, high-quality results with coefficient of variation values less than 10 percent reported at each step and for the entire assay.

  WP12   208   Screening for Designer Drugs Using UHPLC-MS with High Speed Product Icon and Neutral Loss Scanning

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Forensics and anti-doping labs rely on LC/MS/MS for detection of controlled and banned substances. LC/MS/MS methods use MRM analysis for the highest sensitivity and selectivity; however these methods only detect analytes whose MRM transitions are known in advance. In order to circumvent drug laws, designer drugs are created, often containing enough of a structural difference so as to not be detected by traditional LC/MS/MS assays. Because designer drugs are similar in structure to their parent structure, they often share common product ions and neutral losses, which could be used to detect previously unreported analogues. We have developed an LC/MS/MS method that utilizes extremely fast precursor ion and neutral loss scanning for detection of designer drugs.

  MP08   120   Structural and quantitative analysis of plant hormone and its metabolites with LC-MS/MS

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The plant hormone indole-3-acetic acid (IAA) is an important signal molecule that regulates many aspects of growth and development in plants. It has been suggested that most of the IAA in plants is present in conjugated forms, since a large amount of IAA is released by hydrolysis of plant extracts. The conjugates are thought to be storage or transport forms of the hormone, and in some cases, to act as intermediates in the catabolic processing of IAA. Here, we developed LC-ESI-MS/MS method, based on MRM for quantitative analysis for the concentrations of various metabolites of IAA in plant and based on precursor ion and neutral loss scanning for new metabolites screening.

  MP10   186   Study of Abrine as a chemical marker from plants of Indian origin using LC-MS/MS

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Abrine was extracted and analyzed from jequirity pea seeds before and after subjecting the seeds to the process of “Shodhana”. Its detection therefore, confirms its use as a chemical marker for A. precatorius seeds in cases of poisoning or to detect its presence in Ayurvedic formulations. Higher concentration of abrine found in the cotyledonous part of the seeds is significant as ayurveda makes use of the cotyledons in the formulations. Seed poisoning is also caused due to ingestion of the cotyledons.

  THP32   596   Study of ESBL producing and beta lactam sensitive E coli using MALDI TOF MS and hybrid MALDI QIT TOF tandem mass spectrometry

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  THP14   284   The analysis of bioactive lipid fractions isolated from Green-Lipped mussel (Perna canaliculus) using GCMS

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New Zealand Green-lipped mussel (Perna canaliculus) exhibits demonstrable anti-inflammatory activity in both in vitro and in vivo models. Our previous studies have linked activity to the presence of several less common polyunsaturated fatty acids (PUFA) but more importantly to the relatively high concentration of free fatty acids in the species relative to other marine oils. The yield of SCF extracted oil is approximately 4% w/w and yields a free fatty acid rich fraction, low in phospholipids. To improve oil harvest up to 9-10% w/w without loss of activity or severe regulatory implications, ethanol extraction of lipase treated mussel yielding a free fatty acid rich fraction was investigated. GCMS is the method of choice for investigating changes in the product.

  WP15   269   Troglitazone metabolism in a chimeric mouse model with humanized livers determined by high mass accuracy MSn analysis.

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The chimeric PXB mouse model has 70 to 90 percent of the liver repopulated by human hepatocytes and has been proposed as a tool for the prediction of human disposition and hepatic effects. To assess the PXB model, a known human selective hepatotoxin, troglitazone, was dosed to wild type (SCID) and PXB mice (n=3 or 4 per group and dose level). Each mouse received a single daily oral administration for 7 days of either vehicle or 300 or 600mg/kg/day of troglitazone. High mass accuracy LC/MSn was applied to liver sample analysis taken on day 7 to assess changes in metabolite identification and profiling between SCID and PXB mice.