Supplementary information. Additional methods: Elemental formula assignments
|
|
- Abel Fitzgerald
- 5 years ago
- Views:
Transcription
1 Impact of instrument and experiment parameters on reproducibility and repeatability of peaks within ultrahigh resolution ESI FT ICR mass spectra of natural organic matter Melissa C. Kido Soule 1, Krista Longnecker 1, Stephen J. Giovannoni 2, and Elizabeth B. Kujawinski 1 (1) Department of Marine Chemistry and Geochemistry, Woods Hole Oceanographic Institution, Woods Hole MA (2) Department of Microbiology, Oregon State University, Corvallis OR Supplementary information Additional methods: Elemental formula assignments Elemental formulas were calculated for the negative ion mode spectra collected to examine the effect of different solvents. The spectra were internally calibrated using a list of calibrants found in all of the spectra. The elemental formulas were then assigned to the aligned m/z values using the Compound Identification Algorithm (CIA), described by Kujawinski and Behn (2006) and modified in Kujawinski et al. (2009). In the CIA, we set the following parameters: (a) formula error was 1 ppm, (b) the relationship error was 20 ppm, and (c) the mass limit above which elemental formulas were assigned by functional group relationships only was 500 Da. Elemental formula assignments were constrained to 12 C, 13 C, 1 H, 16 O, 14 N, 31 P, and 32 S. For this study, elemental formulas were determined for m/z values below 500 Da with an inhouse database of mathematically and chemically legitimate formulae within the 1 ppm error window. These elemental formulas were extended to m/z values above 500 Da through identification of functional group relationships with smaller m/z values. The functional group relationships used by CIA are common to refractory dissolved organic matter (e.g., humic acids); it should be noted that CIA does not presently include many functional group relationships resulting from metabolic (biological) reactions (Kujawinski and Behn 2006).
2 Supplementary Table 1. Edge effects in wide SIM mode. Spectra were centered at m/z 400 or 600 (column 1) and had widths ranging from 50 m/z up to 600 m/z (column 2). Columns 3 through 4 provide the edge effects on the lower end of the window and columns 5 through 6 provide the edge effects on the upper end of the window. Center (m/z) Width (m/z) Minimum m/z (set) Lower m/z edge Minimum m/z (observed) Maximum m/z (set) Upper m/z edge Maximum m/z (observed )
3 Supplementary Figure 1 Untransformed transients in narrow SIM at different AGC values. Data were collected in negative ion mode as narrow SIM data with a window width of 30 m/z. (A,B) have an AGC value of 1X10 4, (C,D) have an AGC value of 5X10 4, (E,F) have an AGC value of 5X10 5. (A,C,E) were spectra collected with m/z centered on 400, (B,D,F) were spectra collected with m/z centered on
4 Supplementary Figure 2 Untransformed transients in wide SIM at different AGC values. Data were collected in negative ion mode as wide SIM data with a window width of 100 m/z. (A,B) have an AGC value of 1X10 5, (C,D) have an AGC value of 2X10 5, (E,F) have an AGC value of 1X10 6. (A,C,E) were spectra collected with m/z centered on 400, (B,D,F) were spectra collected with m/z centered on
5 Supplementary Figure 3 Impact of scan number on spectral parameters in narrow SIM mode. Each plot shows the impact of scan number on the chosen parameter as a function of scans processed. Four parameters are shown here: (A) mean number of peaks found (± one SD), (B) number of peaks shared, (C) percent of peaks shared, (D) noise level. All data were collected in narrow SIM negative ion mode with a window width of 30 m/z; spectra were centered at m/z 400 (circles) or m/z 600 (diamonds). 5
6 Kide Soule et al. Supplementary Figure 4 Impact of scan number on spectral parameters in wide SIM mode. Each plot shows the impact of scan number on the chosen parameter as a function of scans processed. Four parameters are shown here: (A) mean number of peaks found (± one SD), (B) number of peaks shared, (C) percent of peaks shared, (D) noise level. All data were collected in wide SIM negative ion mode with a window width of 100 m/z; spectra were centered at m/z 400 (circles) or m/z 600 (diamonds). 6
7 Supplementary Figure 5 Reproducibility of peak detection and peak height in negative ion mode. The first row of the figure depicts run 1 versus run 3 (A C); the second row of the figure depicts run 2 versus run 3 (D F). Symbols depict whether peaks were observed in all three replicates ( ), in two replicates ( ), or in one replicate only ( ). A 1:1 line is provided for reference in all plots. All data were collected in negative ion mode. Full scan mode is depicted in panels (A,C), narrow SIM is depicted in panels (B,D), and wide SIM is depicted in panels (C,F). 7
8 Supplementary Figure 6 Reproducibility of peak detection and peak height in positive ion mode. The first row of the figure depicts run 1 versus run 2 (A C), the second row of the figure depicts run 1 versus run 3 (D F), the third row of the figure depicts run 2 versus run 3 (G I). Symbols depict whether peaks were observed in all three replicates ( ), in two replicates ( ), or in one replicate only ( ). A 1:1 line is provided for reference in all plots. All data were collected in negative ion mode. Full scan mode is depicted in panels (A,D,G), narrow SIM is depicted in panels (B,E,H), and wide SIM is depicted in panels (C,F,I). 8
9 Supplementary Figure 7 Van Krevelen diagrams of all formulae assigned to m/z values from SRFA dissolved in (a) 25% methanol in water, (B) 50% methanol in water, and (C) 70% methanol in water. SRFA was run in negative ion mode using the optimized instrument parameters. 9
10 References cited in supplementary information: Kujawinski, E.B. and M.D. Behn (2006). Automated analysis of electrospray ionization Fourier transform ion cyclotron resonance mass spectra of natural organic matter. Analytical Chemistry 78: Kujawinski, E.B., K. Longnecker, N.V. Blough, R. Del Vecchio, L. Finlay, J.B. Kitner and S.J. Giovannoni (2009). Identification of possible source markers in marine dissolved organic matter using ultrahigh resolution electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry. Geochim. Cosmochim. Acta 73:
Melissa C. Kido Soule a, Krista Longnecker a, Stephen J. Giovannoni b, and Elizabeth B. Kujawinski a,*
Impact of instrument and experiment parameters on reproducibility and repeatability of peaks within ultrahigh resolution ESI FT ICR mass spectra of natural organic matter Melissa C. Kido Soule a, Krista
More informationApplication Note # FTMS-46 solarix XR: Analysis of Complex Mixtures
Application Note # FTMS-46 solarix XR: Analysis of Complex Mixtures Introduction Natural organic matter (NOM) as well as crude oil and crude oil fractions are very complex mixtures of organic compounds
More informationChanges of Petroleum Acid Distribution Characterized by FT-ICR MS in Heavy Acidic Crude Oil after True Boiling Point Distillation
Scientific Research China Petroleum Processing and Petrochemical Technology 2014, Vol. 16, No. 1, pp 8-12 March 30, 2014 Changes of Petroleum Acid Distribution Characterized by FT-ICR MS in Heavy Acidic
More informationElectronic Supplementary Information NOVEL NON-TARGET ANALYSIS FOR FLUORINE COMPOUNDS USING ICPMS/MS AND HPLC-ICPMS/MS
Electronic Supplementary Material (ESI) for Journal of Analytical Atomic Spectrometry. This journal is The Royal Society of Chemistry 2017 Electronic Supplementary Information NOVEL NON-TARGET ANALYSIS
More informationTime (min) Supplementary Figure 1: Gas decomposition products of irradiated DMC.
200000 C 2 CH 3 CH 3 DMC 180000 160000 140000 Intensity 120000 100000 80000 60000 40000 C 2 H 6 CH 3 CH 2 CH 3 CH 3 CCH 3 EMC DEC 20000 C 3 H 8 HCCH 3 5 10 15 20 25 Time (min) Supplementary Figure 1: Gas
More informationIntroducing.. PIKA (Ochotona princeps)
Introducing.. PIKA (Ochotona princeps) Pikas are hearty little mammals who live in rock piles high in the mountains of western North America. PIKA, or Peak Integration by Key Analysis is a software tool
More informationAB Sciex QStar XL. AIMS Instrumentation & Sample Report Documentation. chemistry
Mass Spectrometry Laboratory AIMS Instrumentation & Sample Report Documentation AB Sciex QStar XL chemistry UNIVERSITY OF TORONTO AIMS Mass Spectrometry Laboratory Department of Chemistry, University of
More informationFizzy Extraction of Volatile and Semivolatile Compounds into the Gas Phase
SUPPORTING INFORMATION Fizzy Extraction of Volatile and Semivolatile Compounds into the Gas Phase Cheng-Hao Chang, Pawel L. Urban* Department of Applied Chemistry, National Chiao Tung University 1001 University
More informationSample Preparation is Key
PLOS ONE DOI: 10.1371/journal.pone.0117232 February 6, 2015 Presented by Katie Gibbs Sample Preparation is Key Sample extraction and instrumental analysis methods are well documented in metabolomics. Understanding
More informationCEE 697z Organic Compounds in Water and Wastewater
Print version CEE 697z Organic Compounds in Water and Wastewater NOM and MS Methods Lecture #10 NOM Characterization Analytical Tests elemental analysis spectral properties functional group chemistry Separation/Fractionation
More informationCEE 697z Organic Compounds in Water and Wastewater
Print version CEE 697z Organic Compounds in Water and Wastewater NOM and MS Methods Lecture #10 NOM Characterization Analytical Tests elemental analysis spectral properties functional group chemistry Separation/Fractionation
More informationAutomated Purification and Analytical Reinjection of a Small Molecule Drug, Probenecid, on a Gilson LC/MS Dual Function System
Automated Purification and Analytical Reinjection of a Small Molecule Drug, Probenecid, on a Gilson LC/MS Dual Function System Keywords Introduction Application Note PHA0413 High Pressure Liquid Chromatography
More informationMS/MS Library Creation of Q-TOF LC/MS Data for MassHunter PCDL Manager
MS/MS Library Creation of Q-TOF LC/MS Data for MassHunter PCDL Manager Quick Start Guide Step 1. Calibrate the Q-TOF LC/MS for low m/z ratios 2 Step 2. Set up a Flow Injection Analysis (FIA) method for
More informationNew Solvent Grade Targeted for Trace Analysis by UHPLC-MS
New Solvent Grade Targeted for Trace Analysis by UHPLC-MS Subhra Bhattacharya, Deva H. Puranam, and Stephen C. Roemer Thermo Fisher Scientific Fisher Chemical, One Reagent Lane, Fair Lawn, NJ Material
More informationAmadeo R. Fernández-Alba
% of compounds % of compounds % of compounds % of compounds Amadeo R. Fernández-Alba LC-Orbitrap QExactive Focus Instrumental LOQ 1% 9% 8% 7% 6% 5% 4% 3% 2% 1% %.1 mg/g.2 mg/g Tomato.5 mg/g ddms2 Target
More informationImpurity Identification using a Quadrupole - Time of Flight Mass Spectrometer QTOF
Impurity Identification using a Quadrupole - Time of Flight Mass Spectrometer QTOF PUSHER TOF DETECTOR ZSPRAY TM Ion Source SAMPLING CONE SKIMMER RF HEXAPOLE RF HEXAPOLE QUADRUPOLE IN NARROW BANDPASS MODE
More informationAnalysis of Pesticides (II) Metribuzin & their metabolites in Rice Jun Yonekubo, Nihon Waters, JAPAN
Waters Alliance LC/MS System Analytical Conditions Chromatograms Mass Spectra Calibration Quantitation Analysis of Pesticides (II) Metribuzin & their metabolites in Rice Jun Yonekubo,, JAPAN Key Words
More informationA NOVEL METHOD OF M/Z DRIFT CORRECTION FOR OA-TOF MASS SPECTROMETERS BASED ON CONSTRUCTION OF LIBRARIES OF MATRIX COMPONENTS.
A NOVEL METHOD OF M/Z DRIFT CORRECTION FOR OA-TOF MASS SPECTROMETERS BASED ON CONSTRUCTION OF LIBRARIES OF MATRIX COMPONENTS. Martin R Green*, Keith Richardson, John Chipperfield, Nick Tomczyk, Martin
More informationSupporting Information (SI)
Electronic Supplementary Material (ESI) for Analyst. This journal is The Royal Society of Chemistry 2015 Supporting Information (SI) Title: Optimization of Metabolite Extraction of Human Vein Tissue for
More informationUsing Software Tools to Improve the Detection of Impurities by LC/MS. Application Note. Christine Miller Agilent Technologies.
Using Software Tools to Improve the Detection of Impurities Application Note Christine Miller Introduction The analysis of raw materials and finished products for or impurities presents a challenge in
More informationSWATH Acquisition Enables the Ultra-Fast and Accurate Determination of Novel Synthetic Opioids
SWATH Acquisition Enables the Ultra-Fast and Accurate Determination of Novel Synthetic Opioids Data Independent Acquisition on TripleTOF and X-Series QTOF Systems for Seized Drug Analysis Oscar G. Cabrices
More informationSupporting information for the article
Supporting information for the article S1 Exceptional behavior of Ni 2 O 2 species revealed by ESI-MS and MS/MS studies in solution. Application of superatomic core to facilitate new chemical transformations
More informationCharacterization of an Unknown Compound Using the LTQ Orbitrap
Characterization of an Unknown Compound Using the LTQ rbitrap Donald Daley, Russell Scammell, Argenta Discovery Limited, 8/9 Spire Green Centre, Flex Meadow, Harlow, Essex, CM19 5TR, UK bjectives unknown
More informationIncreased Identification Coverage and Throughput for Complex Lipidomes
Increased Identification Coverage and Throughput for Complex Lipidomes Reiko Kiyonami, David Peake, Yingying Huang, Thermo Fisher Scientific, San Jose, CA USA Application Note 607 Key Words Q Exactive
More informationFOURIER TRANSFORM MASS SPECTROMETRY
FOURIER TRANSFORM MASS SPECTROMETRY https://goo.gl/vx3ogw FT-ICR Theory Ion Cyclotron Motion Inward directed Lorentz force causes ions to move in circular orbits about the magnetic field axis Alan G. Marshall,
More informationAutomated FT-IR screening method for cocaine identification in seized drug samples
Automated FT-IR screening method for cocaine identification in seized drug samples Application note Forensics Authors Dipak Mainali Agilent Technologies, USA Introduction Quick and presumptive identification
More informationSupplementary Information. Ionization Mass Spectrometry
Supplementary Information Rapid Discrimination of Bacteria by Paper Spray Ionization Mass Spectrometry Ahmed M. Hamid a, Alan K. Jarmusch a, Valentina Pirro b, David H. Pincus c, Bradford G. Clay c, Gaspard
More informationCONTENT. i iv ix. SVKM s NMIMS, School of Pharmacy and Technology Management
CONTENT Chapter No. Title Page No. Abbreviations List of Figures List of Tables 1 Introduction 1 1.1 Practical aspects 4 1.2 Stability-indicating assay method (SIAM) 5 1.3 Regulatory aspects 6 1.4 Techniques
More informationUPLC-MS/MS Analysis of Azole Antifungals in Serum for Clinical Research
Stephen Balloch and Gareth Hammond Waters Corporation, Wilmslow, UK APPLICATION BENEFITS Analytical selectivity afforded by mass selective detection Wide linear measuring range Simple, inexpensive sample
More informationSUPPLEMENTARY INFORMATION
SUPPLEMENTARY INFORMATION Sex-specific metabolic profiles of androgens and its main binding protein SHBG in a middle aged population without diabetes Uwe Piontek, Henri Wallaschofski, Gabi Kastenmüller,
More informationQuantitative Analysis of Drugs of Abuse in Urine using UHPLC Coupled to Accurate Mass AxION 2 TOF Mass Spectrometer
application Note Liquid Chromatography/ Mass Spectrometry Authors Sharanya Reddy Blas Cerda PerkinElmer, Inc. Shelton, CT USA Quantitative Analysis of Drugs of Abuse in Urine using UHPLC Coupled to Accurate
More informationapplication Natural Food Colorants Analysis of Natural Food Colorants by Electrospray and Atmospheric Pressure Chemical Ionization LC/MS
application LC/MS Natural Food Colorants Analysis of Natural Food Colorants by Electrospray and Atmospheric Pressure Chemical Ionization LC/MS Introduction Many kinds of natural colors are used in beverages,
More informationQuadrupole and Ion Trap Mass Analysers and an introduction to Resolution
Quadrupole and Ion Trap Mass Analysers and an introduction to Resolution A simple definition of a Mass Spectrometer A Mass Spectrometer is an analytical instrument that can separate charged molecules according
More informationAutomating Mass Spectrometry-Based Quantitative Glycomics using Tandem Mass Tag (TMT) Reagents with SimGlycan
PREMIER Biosoft Automating Mass Spectrometry-Based Quantitative Glycomics using Tandem Mass Tag (TMT) Reagents with SimGlycan Ne uaca2-3galb1-4glc NAcb1 6 Gal NAca -Thr 3 Ne uaca2-3galb1 Ningombam Sanjib
More informationAnalysis of Uncomplexed and Copper-complexed Methanobactin with UV/Visible Spectrophotometry, Mass Spectrometry and NMR Spectrometry
Analysis of Uncomplexed and Copper-complexed Methanobactin with UV/Visible Spectrophotometry, Mass Spectrometry and NMR Spectrometry Lee Behling, Alan DiSpirito, Scott Hartsel, Larry Masterson, Gianluigi
More informationUltra Performance Liquid Chromatography Coupled to Orthogonal Quadrupole TOF MS(MS) for Metabolite Identification
22 SEPARATION SCIENCE REDEFINED MAY 2005 Ultra Performance Liquid Chromatography Coupled to Orthogonal Quadrupole TOF MS(MS) for Metabolite Identification In the drug discovery process the detection and
More informationSelectivity of solid phase extraction of freshwater dissolved organic matter and its
Electronic Supplementary Material (ESI) for Environmental Science: Processes & Impacts. This journal is The Royal Society of hemistry 216 Supplementary material Selectivity of solid phase extraction of
More informationSupporting information
Supporting information Figure legends Supplementary Table 1. Specific product ions obtained from fragmentation of lithium adducts in the positive ion mode comparing the different positional isomers of
More informationCannabinoid Profiling and Quantitation in Hemp Extracts using the Agilent 1290 Infinity II/6230B LC/TOF system
Cannabinoid Profiling and Quantitation in Hemp Extracts using the Agilent 9 Infinity II/63B LC/TOF system Application Brief Authors Mike Adams, Karen Kaikaris, and A. Roth CWC Labs Joan Stevens, Sue D
More informationPhospholipid characterization by a TQ-MS data based identification scheme
P-CN1716E Phospholipid characterization by a TQ-MS data based identification scheme ASMS 2017 MP-406 Tsuyoshi Nakanishi 1, Masaki Yamada 1, Ningombam Sanjib Meitei 2, 3 1 Shimadzu Corporation, Kyoto, Japan,
More informationSupplementary Figure 1: UV-Vis absorption (a) and excitation emission matrix (EEM) (b) spectra of the SN medium (Cyanosite ) used to grow
Supplementary Figure 1: UV-Vis absorption (a) and excitation emission matrix (EEM) (b) spectra of the SN medium (Cyanosite ) used to grow Synechococcus cultures. Note: The same scale used in Figure 1 was
More information2. Ionization Sources 3. Mass Analyzers 4. Tandem Mass Spectrometry
Dr. Sanjeeva Srivastava 1. Fundamental of Mass Spectrometry Role of MS and basic concepts 2. Ionization Sources 3. Mass Analyzers 4. Tandem Mass Spectrometry 2 1 MS basic concepts Mass spectrometry - technique
More informationAuthors. Abstract. Introduction. Environmental
Determination of Ultratrace Amitrol in Water Samples by in situ Derivatization-Solid Phase Extraction-Liquid Chromatography-Mass Selective Detector Application Environmental Authors Gerd Vanhoenacker,
More informationRapid Analysis of Water-Soluble Vitamins in Infant Formula by Standard-Addition
Rapid Analysis of Water-Soluble Vitamins in Infant Formula by Standard-Addition Evelyn Goh Waters Pacific, Singapore APPLICATION BENEFITS This method allows for the simultaneous analysis of 12 water-soluble
More informationChemical Analysis Business Operations Waters Corporation Milford MA
The Detection and Identification of Unknown Contaminants During ToF Screening and Structural Elucidation for Pesticides in River Water Using an Integrated Software Approach Chemical Analysis Business Operations
More informationProteomics of body liquids as a source for potential methods for medical diagnostics Prof. Dr. Evgeny Nikolaev
Proteomics of body liquids as a source for potential methods for medical diagnostics Prof. Dr. Evgeny Nikolaev Institute for Biochemical Physics, Rus. Acad. Sci., Moscow, Russia. Institute for Energy Problems
More informationSupporting Information
Supporting Information Wiley-VCH 2006 69451 Weinheim, Germany Tissue Imaging at Atmospheric Pressure using Desorption Electrospray Ionization (DESI) Mass Spectrometry Justin M. Wiseman, Demian R. Ifa,
More informationSUPPORTING INFORMATION. High Throughput Reaction Screening using Desorption Electrospray Ionization Mass Spectrometry
Electronic Supplementary Material (ESI) for Chemical Science. This journal is The Royal Society of Chemistry 2018 SUPPORTING INFORMATION High Throughput Reaction Screening using Desorption Electrospray
More informationLC/MS/MS SOLUTIONS FOR LIPIDOMICS. Biomarker and Omics Solutions FOR DISCOVERY AND TARGETED LIPIDOMICS
LC/MS/MS SOLUTIONS FOR LIPIDOMICS Biomarker and Omics Solutions FOR DISCOVERY AND TARGETED LIPIDOMICS Lipids play a key role in many biological processes, such as the formation of cell membranes and signaling
More informationBiomass Oxidation to Formic Acid in Aqueous Media Using Polyoxometalate Catalysts Boosting FA Selectivity by In-situ Extraction
Electronic Supplementary Material (ESI) for Energy & Environmental Science. This journal is The Royal Society of Chemistry 2015 Biomass Oxidation to Formic Acid in Aqueous Media Using Polyoxometalate Catalysts
More informationUltra High Definition Optimizing all Analytical Dimensions
Ultra High Definition Optimizing all Analytical Dimensions Sensitivity Dynamic Range Signal Response Linearity Separation Speed Peak Capacity Chromatogram Mass Spectrum Mass Accuracy Resolving Power Acquisition
More informationSEPARATION OF BRANCHED PFOS ISOMERS BY UPLC WITH MS/MS DETECTION
SEPARATION OF BRANCHED PFOS ISOMERS BY UPLC WITH MS/MS DETECTION Marian Twohig 1, Nicholas Ellor 1, Keith Worrall 2, Tim Jenkins 2, Gordon Kearney 2 1 Waters Corporation, 1 Cummings Center, Beverly, MA
More informationComprehensive Forensic Toxicology Screening in Serum using On-Line SPE LC-MS/MS
Comprehensive Forensic Toxicology Screening in Serum using On-Line SPE LC-MS/MS SCIEX QTRAP 4500 LC-MS/MS System and Spark Holland PICO Adrian M. Taylor 1, Peter Ringeling 2, Martin Sibum 2, Stefan Sturm
More informationMass Spectral Fragmentation Studies of Coumarin-Type Compounds Using GC High-Resolution MS
The Open Analytical Chemistry Journal, 2011, 5, 27-36 27 Open Access Mass Spectral Fragmentation Studies of Coumarin-Type Compounds Using GC High-Resolution MS Viorica Lopez-Avila * and George Yefchak
More informationAn Alternative Approach: Top-Down Bioanalysis of Intact Large Molecules Can this be part of the future? Lecture 8, Page 27
An Alternative Approach: Top-Down Bioanalysis of Intact Large Molecules Can this be part of the future? Lecture 8, Page 27 Top-down HRAM Bioanalysis of Native Proteins/Molecules Relative Abundance 100
More information[ APPLICATION NOTE ] Profiling Mono and Disaccharides in Milk and Infant Formula Using the ACQUITY Arc System and ACQUITY QDa Detector
Profiling Mono and Disaccharides in Milk and Infant Formula Using the ACQUITY Arc System and ACQUITY QDa Detector Mark Benvenuti, Gareth Cleland, and Jennifer Burgess Waters Corporation, Milford, MA, USA
More information1. Sample Introduction to MS Systems:
MS Overview: 9.10.08 1. Sample Introduction to MS Systems:...2 1.1. Chromatography Interfaces:...3 1.2. Electron impact: Used mainly in Protein MS hard ionization source...4 1.3. Electrospray Ioniztion:
More informationA pillar[2]arene[3]hydroquinone which can self-assemble to a molecular zipper in the solid state
A pillar[2]arene[3]hydroquinone which can self-assemble to a molecular zipper in the solid state Mingguang Pan, Min Xue* Department of Chemistry, Zhejiang University, Hangzhou 310027, P. R. China Fax:
More informationRapid, Simple Impurity Characterization with the Xevo TQ Mass Spectrometer
Robert Plumb, Michael D. Jones, and Marian Twohig Waters Corporation, Milford, MA, USA INTRODUCTION The detection and characterization of impurities and degradation products of an active pharmaceutical
More informationNCUT National Centre for Upgrading Technology
NCUT National Centre for Upgrading Technology a Canada Alberta alliance for bitumen and heavy oil research Comparison of the Reactivity of Naphthenic Acids in Athabasca bitumen and San Joaquin Valley Parviz
More informationMASS SPECTROMETRY IN METABOLOMICS
For personal use only. Please do not reuse or reproduce without the author s permission MASS SPECTRMETRY IN METABLMICS Pavel Aronov Stanford Mass Spectrometry Users Meeting August 21, 2008 rigin of Metabolomics
More informationACQUITY UPLC WITH PDA DETECTION: DETERMINING THE SENSITIVITY LIMITS OF OXYBUTYNIN AND RELATED COMPOUNDS
ACQUITY UPLC WITH PDA DETECTION: DETERMINING THE SENSITIVITY LIMITS OF OXYBUTYNIN AND RELATED COMPOUNDS Tanya Jenkins Waters Corporation, Milford, MA, USA INTRODUCTION Some of the most challenging methods
More informationK. Ikeya et al. : FTICR-MS and X-ray diffraction profile analysis of soil HAs and FAs 25
K. Ikeya et al. : FTICR-MS and X-ray diffraction profile analysis of soil HAs and FAs 25 Article Compositional features of Japanese Humic Substances Society standard soil humic and fulvic acids by Fourier
More informationNeosolaniol. [Methods listed in the Feed Analysis Standards]
Neosolaniol [Methods listed in the Feed Analysis Standards] 1 Simultaneous analysis of mycotoxins by liquid chromatography/ tandem mass spectrometry [Feed Analysis Standards, Chapter 5, Section 1 9.1 ]
More informationSupporting Information
Supporting Information A new series of cytotoxic pyrazoline derivatives as potential anticancer agents induces cell cycle arrest and apoptosis Hong Wang 1,, Jinhong Zheng 1,, Weijie Xu 1, Cheng Chen 1,
More informationPosterReprint OVERVIEW
OVERVIEW A rapid multi-residue GC/MS method was developed for pesticides in foodstuffs. Plum extract was used as an example matrix. Analysis time was reduced from minutes to minutes. pesticides were analysed
More informationMetabolite identification in metabolomics: Database and interpretation of MSMS spectra
Metabolite identification in metabolomics: Database and interpretation of MSMS spectra Jeevan K. Prasain, PhD Department of Pharmacology and Toxicology, UAB jprasain@uab.edu utline Introduction Putative
More informationSYNAPT G2-S High Definition MS (HDMS) System
SYNAPT G2-S High Definition MS (HDMS) System High performance, versatility, and workflow efficiency of your MS system all play a crucial role in your ability to successfully reach your scientific and business
More informationNew Instruments and Services
New Instruments and Services Liwen Zhang Mass Spectrometry and Proteomics Facility The Ohio State University Summer Workshop 2016 Thermo Orbitrap Fusion http://planetorbitrap.com/orbitrap fusion Thermo
More informationINTRODUCTION CH 3 CH CH 3 3. C 37 H 48 N 6 O 5 S 2, molecular weight Figure 1. The Xevo QTof MS System.
Fast and Sensitive in vitro Metabolism Study of Rate and Routes of Clearance for Ritonavir using UPLC CUPLED with the Xevo QTof MS System Jose Castro-Perez, Kate Yu, John Shockcor, Henry Shion, Emma Marsden-Edwards,
More informationEnhanced LC-MS Sensitivity of Vitamin D Assay by Selection of Appropriate Mobile Phase
Enhanced LC-MS Sensitivity of Vitamin D Assay by Selection of Appropriate Mobile Phase Subhra Bhattacharya and Stephen C. Roemer Thermo Fisher Scientific Global Chemicals, Fair Lawn, NJ, USA AbstrAct Liquid
More informationHigh-Throughput Analysis of Oligonucleotides using Automated Electrospray Ionization Mass Spectrometry
High-Throughput Analysis of Oligonucleotides using Automated Electrospray Ionization Mass Spectrometry Mark E. Hail 1, Brian Elliott 2, Kerry Nugent 3, Jeffrey L. Whitney 1, and David J. Detlefsen 1 1
More information[ APPLICATION NOTE ] High Sensitivity Intact Monoclonal Antibody (mab) HRMS Quantification APPLICATION BENEFITS INTRODUCTION WATERS SOLUTIONS KEYWORDS
Yun Wang Alelyunas, Henry Shion, Mark Wrona Waters Corporation, Milford, MA, USA APPLICATION BENEFITS mab LC-MS method which enables users to achieve highly sensitive bioanalysis of intact trastuzumab
More informationMetabolomic fingerprinting of serum samples by direct infusion mass spectrometry
Metabolomic fingerprinting of serum samples by direct infusion mass spectrometry Raúl González-Domínguez * Department of Chemistry, Faculty of Experimental Sciences. University of Huelva, Spain. * Corresponding
More informationProbing the water flea's biochemistry: a truly complex but high information content environmental sample
Probing the water flea's biochemistry: a truly complex but high information content environmental sample RSC Recent Advances in the Analysis of Complex Environmental Matrices 28th February 2013 Mark Viant,
More informationElectronic Supplementary Information (ESI) for the article entitled:
Electronic Supplementary Information (ESI) for the article entitled: ICP-S-assisted nanohplc-electrospray /time-of-flight S/S selenopeptide mapping in Brazil nuts by ihaly Dernovics, Pierre Giusti and
More informationAnalyzing Trace-Level Impurities of a Pharmaceutical Intermediate Using an LCQ Fleet Ion Trap Mass Spectrometer and the Mass Frontier Software Package
Analyzing Trace-Level Impurities of a Pharmaceutical Intermediate Using an LCQ Fleet Ion Trap Mass Spectrometer and the Mass Frontier Software Package Chromatography and Mass Spectrometry Application Note
More informationDevelopment of non-aqueous single stage derivatisation method for the determination of putrescine and cadaverine using GC-MS
Cent. Eur. J. Chem. 6(2) 2008 229 236 DOI: 10.2478/s11532-008-0007-6 Central European Journal of Chemistry Development of non-aqueous single stage derivatisation method for the determination of putrescine
More informationEszopiclone (Lunesta ): An Analytical Profile
Eszopiclone (Lunesta ): An Analytical Profile Roxanne E. Franckowski, M.S.* and Robert A. Thompson, Ph.D. U.S. Department of Justice Drug Enforcement Administration Special Testing and Research Laboratory
More informationSupporting information for. Determination of sub nm levels of low molecular mass (LMM) thiols in natural waters by liquid
Supporting information for Determination of sub nm levels of low molecular mass (LMM) thiols in natural waters by liquid chromatography tandem mass spectrometry after derivatization with p-(hydroxymercuri)
More informationElectronic Supplementary Information
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2015 Electronic Supplementary Information ovel pseudo[2]rotaxanes constructed by selfassembly of dibenzyl
More informationSupplementary Information. Effects of Perfluorooctanoic Acid on Metabolic Profiles in Brain and Liver of Mouse by a
Supplementary Information Effects of Perfluorooctanoic Acid on Metabolic Profiles in Brain and Liver of Mouse by a High-throughput Targeted Metabolomics Approach Nanyang Yu, Si Wei, *, Meiying Li, Jingping
More informationDesigner Cannabinoids
Liquid Chromatography Mass Spectrometry SSI-LCMS-010 Designer Cannabinoids LCMS-8030 Summary A rapid LC-MS-MS method for determination of designer cannabinoids in smokeable herbs was developed. Background
More informationDiscrimination of Human Astrocytoma Subtypes by Lipid Analysis Using Desorption Electrospray Ionization Imaging Mass Spectrometry
Discrimination of Human Astrocytoma Subtypes by Lipid Analysis Using Desorption Electrospray Ionization Imaging Mass Spectrometry L. S. Eberlin, A. L. Dill, A. J. Golby, K. L. Ligon, J. M. Wiseman, R.
More informationQuantitative Analysis of -Hydroxybutyrate in Hair Using Target Analyte Finding Processing of Comprehensive GC-HRT Data
Quantitative Analysis of -Hydroxybutyrate in Hair Using Target Analyte Finding Processing of Comprehensive GC-HRT Data LECO Corporation; Saint Joseph, Michigan USA Key Words: Pegasus GC-HRT, GHB, Hair,
More informationAgilent 6410 Triple Quadrupole LC/MS. Sensitivity, Reliability, Value
Agilent 64 Triple Quadrupole LC/MS Sensitivity, Reliability, Value Sensitivity, Reliability, Value Whether you quantitate drug metabolites, measure herbicide levels in food, or determine contaminant levels
More informationMass Spectrometry Course Árpád Somogyi Chemistry and Biochemistry MassSpectrometry Facility) University of Debrecen, April 12-23, 2010
Mass Spectrometry Course Árpád Somogyi Chemistry and Biochemistry MassSpectrometry Facility) University of Debrecen, April 12-23, 2010 Introduction, Ionization Methods Mass Analyzers, Ion Activation Methods
More informationThe Application of UPLC/MS E for the Analysis of Bile Acids in Biological Fluids
The Application of UPLC/MS E for the Analysis of Bile Acids in Biological Fluids Elizabeth J. Want, 1 Muireann Coen, Perrine Masson, Hector C. Keun, Jake T.M. Pearce, Michael D. Reily, Donald Robertson,
More informationQualitative and quantitative determination of cannabinoid profiles and potency in CBD hemp oil using LC/UV and Mass Selective Detection
Application Note Cannabis Qualitative and quantitative determination of cannabinoid profiles and potency in CBD hemp oil using LC/UV and Mass Selective Detection Authors Mike Adams, Annette Roth, Sue D
More informationChristoph Zuth, Alexander L. Vogel, Sara Ockenfeld, Regina Huesmann and Thorsten Hoffmann * S-1. Supporting Information for:
Supporting Information for: Ultra-High-Resolution Mass Spectrometry in Real-Time: Atmospheric Pressure Chemical Ionization Orbitrap Mass Spectrometry (APCI- Orbitrap-MS) of Atmospheric Organic Aerosol
More informationAnalysis of Alcohol and Alkylphenol Polyethers via Packed Column Supercritical Fluid Chromatography. Brian Jeffrey Hoffman
Analysis of Alcohol and Alkylphenol Polyethers via Packed Column Supercritical Fluid Chromatography by Brian Jeffrey Hoffman Dissertation submitted to the Graduate Faculty of Virginia Polytechnic Institute
More informationMass Spectrometry. Actual Instrumentation
Mass Spectrometry Actual Instrumentation August 2017 See also http://www.uni-bielefeld.de/chemie/analytik/ms f additional infmation 1. MALDI TOF MASS SPECTROMETRY ON THE ULTRAFLEX 2 2. ESI MASS SPECTROMETRY
More informationO O H. Robert S. Plumb and Paul D. Rainville Waters Corporation, Milford, MA, U.S. INTRODUCTION EXPERIMENTAL. LC /MS conditions
Simplifying Qual/Quan Analysis in Discovery DMPK using UPLC and Xevo TQ MS Robert S. Plumb and Paul D. Rainville Waters Corporation, Milford, MA, U.S. INTRODUCTION The determination of the drug metabolism
More informationChoosing the metabolomics platform
Choosing the metabolomics platform Stephen Barnes, PhD Department of Pharmacology & Toxicology University of Alabama at Birmingham sbarnes@uab.edu Challenges Unlike DNA, RNA and proteins, the metabolome
More informationANALYTICAL REPORT 1. bk-2c-b ( C10H12BrNO3) 2-amino-1-(4-bromo-2,5-dimethoxyphenyl)ethan-1-one
Vodovodna 95 1000 Ljubljana SLOVENIJA T: +386 (0)1 428 44 93 E: nfl@policija.si www.policija.si Remark other NPS detected: none ANALYTICAL REPORT 1 bk-2c-b ( C10H12BrNO3) 2-amino-1-(4-bromo-2,5-dimethoxyphenyl)ethan-1-one
More informationProbing for Packaging Migrants in a Pharmaceutical Impurities Assay Using UHPLC with UV and Mass Detection INTRODUCTION
Probing for Packaging Migrants in a Pharmaceutical Impurities Assay Using UHPLC with UV and Mass Detection Michael Jones Waters Corporation, Wilmslow, UK APPLICATION BENEFITS The ACQUITY Arc System is
More informationSupplementary information Oxaliplatin reacts with DMSO only in the presence of water
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2017 Supplementary information Oxaliplatin reacts with DMSO only in the presence of water
More informationNIH Public Access Author Manuscript J Proteome Res. Author manuscript; available in PMC 2014 July 05.
NIH Public Access Author Manuscript Published in final edited form as: J Proteome Res. 2013 July 5; 12(7): 3071 3086. doi:10.1021/pr3011588. Evaluation and Optimization of Mass Spectrometric Settings during
More informationApplying a Novel Glycan Tagging Reagent, RapiFluor-MS, and an Integrated UPLC-FLR/QTof MS System for Low Abundant N-Glycan Analysis
Applying a Novel Glycan Tagging Reagent, RapiFluor-MS, and an Integrated UPLC-FLR/QTof MS System for Low Abundant N-Glycan Analysis Ying Qing Yu Waters Corporation, Milford, MA, USA APPLICATION BENEFITS
More informationIdentification of Steroids in Water by Ion Trap LC/MS/MS Application
Identification of Steroids in Water by Ion Trap LC/MS/MS Application Environmental Author Paul Zavitsanos and Christine Miller Agilent Technologies, Inc. Centerville Road Wilmington, DE 9- USA Abstract
More information