TABLE OF CONTENTS
Each topic below will link to applications of interest
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» AGRICULTURE/PLANTS
Gareth S. Catchpole*†, Manfred Beckmann†‡, David P. Enot‡, Madhav Mondhe‡, Britta Zywicki*, Janet Taylor§¶, Nigel Hardy§, Aileen Smith‡, Ross D. King§, Douglas B. Kell‡_, Oliver Fiehn*†, and John Draper‡**
*Max Planck Institute for Molecular Plant Physiology, D-14424 Golm, Germany; and ‡Institute of Biological Sciences and §Department of Computer Science, University of Wales, Aberystwyth SY23 3DA, United Kingdom
Hierarchical metabolomics demonstrates substantial compositional similarity between genetically modified and conventional potato crops. Proc Natl Acad Sci U S A. 102:14458. 2005.
TSQ Quantum Mass Spectrometer
Ewa Urbanczyk-Wochniak,Alexander Luedemann, Joachim Kopka, Joachim Selbig, Ute Roessner-Tunali, Lothar Willmitzer & Alisdair R. Fernie+
Max-Planck-Institut für Molekulare Pflanzenphysiologie, Golm, Germany
Parallel analysis of transcript and metabolic profiles: a new approach in systems biology.4: 989.2003.
Single quadrupole GC-MS
Ute Roessner, Alexander Luedemann, Doreen Brust, Oliver Fiehn, Thomas Linke, Lothar Willmitzer,
and Alisdair R. Fernie
Max-Planck-Institut für Molekulare Pflanzenphysiologie, Am Mühlenberg 1, 14476 Golm, Germany
Institut für Informatik, Universität Potsdam, Am Neuen Palais 10, 14469 Potsdam, Germany
Metabolic Profiling Allows Comprehensive Phenotyping of Genetically or Environmentally Modified Plant Systems. The Plant Cell 13: 11. 2001.
Single quadrupole GC-MS
Koulman A, Tapper BA, Fraser K, Cao M, Lane GA, Rasmussen S.
AgResearch Grasslands Research Centre, Private Bag 11008, Palmerston North, New Zealand
High-throughput direct-infusion ion trap mass spectrometry: a new method for metabolomics. Rapid Commun. Mass Spectrom. 21: 421. 2007.
LTQ XL linear ion trap Mass Spectrometer
Tolstikov VV, Lommen A, Nakanishi K, Tanaka N, Fiehn O.
Department Lothar Willmitzer, Max Planck Institute of Molecular Plant Physiology, 14424 Potsdam, Germany
Monolithic silica-based capillary reversed-phase liquid chromatography/electrospray mass spectrometry for plant metabolomics. Anal. Chem. 75 : 6737. 2003.
LCQ ion trap Mass Spectrometer
Ludmila Rizhsky, Hongjian Liang, Joel Shuman, Vladimir Shulaev, Sholpan Davletova, and Ron Mittler*
Department of Biology, Technion, Israel Institute of Technology, Technion City, Haifa 32000, Israel (L.R.);
Department of Botany, Plant Sciences Institute, Iowa State University, Ames, Iowa 50011 (H.L.);
Virginia Bioinformatics Institute, Blacksburg, Virginia 24061 (J.S., V.S.);
Department of Biochemistry, University of Nevada, Reno, Nevada 89557 (S.D., R.M.)
When Defense Pathways Collide. The Response of Arabidopsis to a Combination of Drought and Heat Stress Plant Physiology. 134: 1683. 2004.
DSQ single quadrupole GC-MS
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»ENVIRONMENT/TOX
Zhou, Zhiquan; Jin, Ming; Ding, Jianhua; Zhou, Yueming; Zheng, Jian; Chen, Huanwen1
Chemistry Department and Applied Biosciences, ETH Zurich, HCI E 329, 8093 Zürich, Switzerland.
Rapid detection of astrazine and its metabolites in raw urine by extractive electrospray ionization mass spectrometry. Metabolomics 3: 101. 2007.
LTQ XL linear ion trap Mass Spectrometer
Lafaye A, Junot C, Ramounet-Le Gall B, Fritsch P, Tabet JC, Ezan E.
Service de Pharmacologie et d'Immunologie, DSV/DRM, CEA/Saclay, 91191 Gif-sur-Yvette cedex, France.
Metabolite profiling in rat urine by liquid chromatography/electrospray ion trap mass spectrometry.
Application to the study of heavy metal toxicity Rapid Commun. Mass Spectrom. 17: 2541. 2003.
LCQ ion trap Mass Spectrometer
Andrew D. Southam,† Tristan G. Payne,‡ Helen J. Cooper,† Theodoros N. Arvanitis,‡ and Mark R. Viant*,†
School of Biosciences, and Department of Electrical, Electronic and Computer Engineering,
School of Engineering, University of Birmingham, Edgbaston, Birmingham, B15 2TT, UK
Dynamic Range and Mass Accuracy of Wide-Scan Direct Infusion Nanoelectrospray Fourier Transform Ion Cyclotron Resonance Mass Spectrometry-Based Metabolomics Increased by the Spectral Stitching Method Anal. Chem., 79: 4595. 2007.
LTQ FT hybrid Mass Spectrometer
Shen Y, R Zhang, R.J Moore, J-K Kim, TO Metz, KK Hixson, R Zhao, EA Livesay, HR Udseth, and RD Smith.
Biological Science Division and Environmental Molecular Sciences Laboratory, Pacific Northwest
National Laboratory, Richland, Washington 99352, USA.
Automated 20 kpsi RPLC-MS and MS/MS with chromatographic peak capacities of 1000-1500 and
capabilities in proteomics and metabolomics. Anal. Chem. 77: 3090. 2005
LTQ XL & LCQ ion trap Mass Spectrometers
Passador-Gurgel G, Hsieh WP, Hunt P, Deighton N, Gibson G.
Department of Genetics, North Carolina State University, Raleigh, North Carolina 27695, USA
Quantitative trait transcripts for nicotine resistance in Drosophila melanogaster. Nature Genetics 39: 264. 2007.
LTQ XL linear ion trap Mass Spectrometer
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»GENERAL
Huanwen Chen, Zhengzheng Pan, Nari Talaty, Daniel Raftery* and R. Graham Cooks*
Department of Chemistry, Purdue University, West Lafayette, IN 47907, USA
Combining desorption electrospray ionization mass spectrometry and nuclear magnetic resonance for differential metabolomics without sample preparation. Rapid Comm. Mass Spectrom. 20: 1577. 2006.
LTQ XL ion trap Mass Spectrometer
Elizabeth J. Want, Anders Nordstro1m, Hirotoshi Morita, and Gary Siuzdak*
Department of Molecular Biology, The Scripps Center for Mass Spectrometry, 10550 North Torrey
Pines Road, La Jolla, California 92037
From exogenous to endogenous: the inevitable imprint of mass spectrometry in metabolomics. J.
Proteome Res. 6: 459. 2007.
LTQ FT hybrid Mass Spectrometer
Wang W, Zhou H, Lin H, Roy S, Shaler TA, Hill LR, Norton S, Kumar P, Anderle M, Becker CH.
SurroMed, Inc., 2375 Garcia Avenue, Mountain View, California 94043, USA.
Quantification of proteins and metabolites by mass spectrometry without isotopic labelling or spiked standards. Anal. Chem. 75(18) 2003 4818-4826.2003.
LCQ ion trap Mass Spectrometer
Fernando Benavente, Dr.¹,² *, Rob van der Heijden¹, Ubbo R. Tjaden ¹, Jan van der Greef¹, Thomas Hankemeier¹
¹Division of Analytical Biosciences, Leiden/Amsterdam Center for Drug Research, Center for Medical Systems Biology, Leiden, The Netherlands
Metabolite profiling of human urine by CE-ESI-MS using separation electrolytes at low pH.
Electrophoresis 27: 4570. 2006.
LCQ ion trap Mass Spectrometer
John Williams,¹,² Lakshmipathi Pandarinathan,¹ JodiAnne Wood,¹ Paul Vouros,²
and Alexandros Makriyannis¹
¹Center for Drug Discovery, Northeastern University, Boston, MA
²Barnett Institute and Department of Chemistry, Northeastern University, Boston,
MAEndocannabinoid Metabolomics: A Novel Liquid Chromatography – Mass Spectrometry Reagent for Fatty Acid Analysis. AAPS 8: E655. 2006.
Quantum Ultra & LCQ ion trap Mass Spectrometer
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»DISEASE
Zhengzheng Pan . Haiwei Gu . Nari Talaty .Huanwen Chen . Narasimhamurthy Shanaiah .Bryan E. Hainline . R. Graham Cooks . Daniel Raftery
Department of Chemistry, Purdue University,West Lafayette, IN 47907, USA
Department of Pediatrics, Section of Pediatric Metabolism and Genetics, Indiana University
School of Medicine, Indianapolis, IN
Principal component analysis of urine metabolites detected by NMR and DESI-MS in patients with inborn errors of metabolism. 387: 539. 2007.
LTQ XL linear ion trap Mass Spectrometer
Paige LA, Mitchell MW, Krishnan KR, Kaddurah-Daouk R, Steffens DC.
Metabolon, Inc, Research Triangle Park, NC, USA.
Department of Psychiatry and Behavioral Sciences, Duke University Medical Center, Durham, NC 27710, USA.
A preliminary metabolomic analysis of older adults with and without depression. Int J Geriatr Psychiatry. 22: 418. 2007.
Single quadruplole GC-MS
Seon Hwa Lee, Caterina Pettinella and Ian A. Blair.
Center for Cancer Pharmacology, University of Pennsylvania School of Medicine, Philadelphia, PA
19104-6160, USA
LC/ESI/MS Analysis of Saturated and Unsaturated Fatty Acids in Rat Intestinal Epithelial Cells Current Drug Metabolism, 7: 929-937.2006.
TSQ Quantum Ultra AM mass spectrometer
Kitty C.M. Verhoeckx ¹,²,*, Sabina Bijlsmac, Sonja Jespersend, Raymond Ramakera, Elwin R. Verheija,², Renger F. Witkampa, Jan van der Greef ¹,², Richard J.T. Rodenburge
¹ TNO Pharma, Utrechtseweg 48, P.O. Box 360, 3700AJ Zeist, The Netherlands
² Leiden University, Leiden/Amsterdam Center for Drug Research, Postbus 9502, 2300 RA Leiden,
The Netherlands
³TNO Voeding, Utrechtseweg 48, P.O. Box 360, 3700AJ Zeist, The Netherlands
4Ferring Pharmaceuticals, Kay Fiskers Plads 11, DK-2300 Copenhagen S, Denmark
5UMC St Radboud, P.O. Box 9101, 6500 HB Nijmegen, The Netherlands
Characterization of anti-inflammatory compounds using transcriptomics, proteomics, and metabolomics in combination with multivariate data analysis. International Immunopharmacology 4: 1499. 2004.
TSQ Quantum mass spectrometer
Joseph E. Ippolito*†, Jian Xu*†, Sanjay Jain‡, Krista Moulder§, Steven Mennerick§¶, Jan R. Crowley_, R. Reid Townsend_,and Jeffrey I. Gordon*†**
*Center for Genome Sciences and Departments of †Molecular Biology and Pharmacology,
‡Pathology and Immunology, §Psychiatry, ¶Anatomy and Neurobiology, and _Medicine,
Washington University School of Medicine, St. Louis, MO 63110
An integrated functional genomics and metabolomics approach for defining poor prognosis in human neuroendocrine cancers. Proc. Natl. Acad. Sci. USA 102: 9901. 2005.
LTQ FT hybrid mass spectrometer & single quadrupole GC/MS
Tobias Kind¹, Vladimir Tolstikov¹, Oliver Fiehn¹, Robert H. Weiss.
¹Genome Center, University of California, Davis, CA 95616, USA
²Division of Nephrology, Department of Internal Medicine, University of California, Davis, CA 95616, USA
³Department of Veterans AVairs, Northern California Health Care System, Sacramento, CA 95655, USA
A comprehensive urinary metabolomic approach for identifying kidney cancer. Anal Biochem. 363: 185. 2007.
LTQ XL linear ion trap mass spectrometer
Robert Kleemann¤*†, Lars Verschuren¤*†, Marjan J van Erk‡, Yuri Nikolsky§, Nicole HP Cnubben‡,
Elwin R Verheij‡, Age K Smilde¶, Henk FJ Hendriks‡, Susanne Zadelaar*, Graham J Smith¥,
Valery Kaznacheev§#, Tatiana Nikolskaya§#, Anton Melnikov§#, Eva Hurt- Camejo**, Jan van der
Greef†‡, Ben van Ommen‡ and Teake Kooistra*
*Department of Vascular and Metabolic Diseases, TNO-Quality of Life, BioSciences, Gaubius
Laboratory, Zernikedreef 9, 2333 CK Leiden, The Netherlands.
†Department of Vascular Surgery, Leiden University Medical Center, Albinusdreef 2, 2300 RC
Leiden, The Netherlands.
‡Department of Physiological Genomics, TNO-Quality of Life, BioSciences, Utrechtseweg 48, 3704
HE Zeist, The Netherlands.
§GeneGo Inc., Renaissance Drive, St Joseph, MI 49085, USA.
¶Department of Analytical Research, TNO-Quality of Life, Quality and Safety,Utrechtseweg 48,
3704 HE Zeist, The Netherlands.
¥AstraZeneca, CV&GI Research, Silk Road Business Park, Macclesfield, Cheshire SK10 2NA,UK.
#Vavilov Institute for General Genetics, Russian Academy of Science, Gubkin Street 3, 117809
Moscow, Russia.
**AstraZeneca CV&GI Research, 43183 Mölndal, Sweden.
Atherosclerosis and liver inflammation induced by increased dietary cholesterol intake: a combined
transcriptomics and metabolomics analysis Genome Biology 2007, 8:R200. 2007.
LTQ XL linear ion trap mass spectrometer
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»NUTRITION
Haiwei Gu,† Huanwen Chen,‡ Zhengzheng Pan,‡ Ayanna U. Jackson,‡ Nari Talaty,‡ Bowei Xi,§
Candice Kissinger,Chester Duda,Doug Mann,Daniel Raftery,*,‡ and R. Graham Cooks*,‡
Department of Physics, Department of Chemistry, and Department of Statistics, Purdue University, West Lafayette, Indiana 47907, and Bioanalytical Systems, Inc., 2701 Kent Avenue, West Lafayette, Indiana 47906
Monitoring Diet Effects via Biofluids and Their Implications for Metabolomics Studies Anal. Chem. 79: 89. 2007.
LCQ ion trap mass spectrometer
Sabina Bijlsma,*,† Ivana Bobeldijk,† Elwin R. Verheij,† Raymond Ramaker,† Sunil Kochhar,‡
Ian A. Macdonald,§ Ben van Ommen,| and Age K. Smilde†
Business Unit Analytical Sciences and Business Unit Physiological Sciences, TNO Quality of Life,
P.O. Box 360, 3700 AJ Zeist, The Netherlands, BioAnalytical Science Department,
Nestle´ Research Center, P.O. Box 44, CH-1000 Lausanne 26, Switzerland, and
School of Biomedical Sciences, University of Nottingham Medical School, Queen’s Medical Centre, Clifton Boulevard, Nottingham, NG7 2UH, United Kingdom
Large-Scale Human Metabolomics Studies: A Strategy for Data (Pre-) Processing and Validation. Anal. Chem. 78: 567. 2006.
TSQ Quantum mass spectrometer
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»MICROORGANISMS
Matthew J. Brauer*†, Jie Yuan*‡, Bryson D. Bennett*‡, Wenyun Lu*‡, Elizabeth Kimball*‡, David Botstein*†§,and Joshua D. Rabinowitz*‡§
*Lewis Sigler Institute for Integrative Genomics and Departments of †Molecular Biology and ‡Chemistry, Princeton University, Princeton, NJ 08544
Conservation of the metabolomic response to starvation across two divergent microbes. Proc Natl Acad Sci USA. 03: 19302.2006.
TSQ Quantum Ultra mass spectrometer
Joshua Munger¹, Sunil U. Bajad², Hilary A. Coller¹, Thomas Shenk¹, Joshua D. Rabinowitz²*
¹Department of Molecular Biology, Princeton University, Princeton, New Jersey, United States of America, ²Department of Chemistry and Lewis-Sigler Institute for Integrative Genomics, Princeton University, Princeton, New Jersey, United States of America
Dynamics of the Cellular Metabolome during Human Cytomegalovirus Infection. PLoS Pathogens
2 :1165. 2006.
TSQ Quantum Ultra mass spectrometer
David C. Hess1,2*, Wenyun Lu1,3, Joshua D. Rabinowitz1,3, David Botstein1,2
1 Lewis-Sigler Institute for Integrative Genomics, Princeton University, Princeton, New Jersey, United States of America, 2 Department of Molecular Biology, Princeton University, Princeton, New Jersey, United States of America, 3 Department of Chemistry, Princeton University, Princeton, New Jersey, United States of America
Ammonium Toxicity and Potassium Limitation in Yeast. PLoS Biology. 4: 2012. 2006.
TSQ Quantum Ultra mass spectrometer
Coulier L, Bas R, Jespersen S, Verheij E, van der Werf MJ, Hankemeier T.
Analytical Research Department, TNO Quality of Life, Utrechtseweg 48, 3700 AJ, Zeist, The
Netherlands
Simultaneous Quantitative Analysis of Metabolites Using Ion-Pair Liquid Chromatography-Electrospray Ionization Mass Spectrometry. Anal Chem. 78:6573. 2006.
LTQ XL linear ion trap mass spectrometer
Age K. Smilde,* Marie1 t J. van der Werf, Sabina Bijlsma, Bianca J. C. van der Werff-van der Vat, and Renger H. Jellema
TNO Quality of Life, P. O. Box 360, 3700 AJ Zeist, The Netherlands
Fusion of mass spectrometry-based metabolomics data. Anal. Chem. 77, 6729. 2005.
LTQ XL linear ion trap mass spectrometer
Elizabeth Kimball and Joshua D. Rabinowitz*
Department of Chemistry and Lewis-Sigler Institute for Integrative Genomics Princeton University, Princeton, NJ 08542, USA
A high-performance liquid chromatography-tandem mass spectrometry method for quantitation of nitrogen-containing intracellular metabolites. J. Am. Soc. Mass Spectrom. 17: 37. 2006.
TSQ Quantum Ultra mass spectrometer
Bajad SU, Lu W, Kimball EH, Yuan J, Peterson C, Rabinowitz JD.
Lewis-Sigler Institute for Integrative Genomics and Department of Chemistry, Princeton University, Princeton, NJ 08544, USA
Separation and quantitation of water-soluble cellular metabolites by hydrophilic interaction chromatography-tandem mass spectrometry. J. Chromatogr. A 1125: 76. 2006.
TSQ Quantum Ultra mass spectrometer
Kimball E and Rabinowitz JD.
Department of Chemistry and Lewis-Sigler Institute for Integrative Genomics, Princeton University, Princeton, NJ 08542, USA
Identifying decomposition products in extracts of cellular metabolites. Anal. Biochem. 358: 273. 2006.
TSQ Quantum Ultra mass spectrometer
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»LIPIDOMICS
Lee, S.H., Williams, M.V., Blair, I.A.(*)
Cent. Cancer Pharmacol., Univ. Pennsylvania Sch. Med., 1254 BRB II/III, 421 Curie Blvd., Philadelphia, PA 19104-6160, USA
Targeted chiral lipidomics analysis. Prostaglandins & Other Lipid Mediators 77: 141-157. 2005.
TSQ Quantum Ultra AM
Lu, Y., Hong, S., Tjonahen, E., Serhan, C.N.(*)
Cent. Exptl. Therapeut. Reperfusion Injury, Dept. Anesthesiol., Perioperative Pain Med., Brigham & Women’s Hosp., Harvard Med. Sch., Boston, MA 02115, USA
Mediator-lipidomics: databases and search algorithms for PUFA-derived mediators. J. Lipid Res. 46: 790-802, 2005
LCQ ion trap mass spectrometer
Han, X.(*), Cheng, H.
Div. Bioorg. Chem. Mol. Pharmacol., Dept. Med., Washington Univ. Sch. Med., St. Louis, MO 63110, USA
Characterization and direct quantitation of cerebroside molecular species from lipid extracts by shotgun lipidomics. J. Lipid Res. 46: 163-175, 2005.
TSQ Quantum mass spectrometer
Han, X.(*1,2), Yang, K.(1), Cheng, H.(1), Fikes, K.N.(1), Gross, R.W.(1,2,3,4)
(1) Div. Bioorg. Chem. Mol. Pharmacol., (2) Dept. Med., (3) Dept. Mol. Biol. Pharmacol., (4) Dept. Chem., Washington Univ. Sch. Med., St. Louis, MO 63110, USA
Shotgun lipidomics of phosphoethanolamine-containing lipids in biological samples after one-step in situ derivatization. J. Lipid Res. 46:1548-1560, 2005.
TSQ Quantum Ultra mass spectrometer
Han, X.(*1,2), Yang, K.(1), Yang, J.(1), Cheng, H.(1), Gross, R.W.(1,2,3,4)
(1) Div. Bioorg. Chem. Mol. Pharmacol., (2) Dept. Med., (3) Dept. Mol. Biol. Pharmacol., Washington Univ. Sch. Med., St. Louis, MO 63110, (4) Dept. Chem., Washington Univ., St. Louis, MO 63130, USA
Shotgun lipidomics of cardiolipin molecular species in lipid extracts of biological samples.J. Lipid Res. 47:864-879, 2006
TSQ Quantum Ultra mass spectrometer
Lee, S.H.(1), Williams, M.V.(1), DuBois, R.N.(2), Blair, I.A.(*1)
(1) Cent. Cancer Pharmacol., Univ. Pennsylvania Sch. Med., 1254 BRB II/III, 421 Curie Blvd. Philadelphia, PA 19104-6160, (2) Div. Gastroenterol., Dept. Med., Vanderbilt Univ. Med. Cent., 1161 21st Ave. S., Nashville, TN 37232-2279, USA
Targeted lipidomics using electron capture atmospheric pressure chemical ionization mass spectrometry. Rapid Commun. Mass Spectrom. 17:2168-2176, 2003.
TSQ 700 mass spectrometer
Pike, L.J.(*1), Han, X.(2), Gross, R.W.(2,3)
(1) Dept. Biochem. Mol. Biophys., (2) Dept. Int. Med., (3) Dept. Chem., Washington Univ. Sch. Med., St. Louis, MO 63110, USA
Epidermal growth factor receptors are localized to lipid rafts that contain a balance of inner and outer leaflet lipids. A shotgun lipidomics study. J. Biol. Chem. 280: 26796-26804, 2005.
TSQ Quantum Ultra mass spectrometer
Milne, S., Ivanova, P., Forrester, J., Brown, H.A.(*)
Dept. Pharmacol. & Vanderbilt Inst. Chem. Biol., Vanderbilt Univ. Sch. Med., Nashville, TN 37232, USA
Lipidomics: an analysis of cellular lipids by ESI-MS. Methods 39: 92-103, 2006.
TSQ Quantum mass spectrometer
Jiang, X., Han, X.(*)
Div. Bioorg. Chem. Mol. Pharmacol., Dept. Med., Washington Univ. Sch. Med., St. Louis, MO 63110
Characterization and direct quantitation of sphingoid base-1-phosphates from lipid extracts: a shotgun lipidomics approach. J. Lipid Res. 47: 1865-1873, 2006.
TSQ Quantum Ultra mass spectrometer
Han, X.(*1,2), Yang, J.(1,4), Cheng, H.(1), Ye, H.(5), Gross, R.W.(1,2,3,4)
(1) Div. Bioorg. Chem. Mol. Pharmacol., (2) Dept. Med., (3) Dept. Mol. Biol. Pharmacol., Washington Univ. Sch. Med., St. Louis, MO 63110, (4) Dept. Chem., Washington Univ., St. Louis, MO 63130, (5) FDA, 1114 Market St., St. Louis, MO 63101, USA
Toward fingerprinting cellular lipidomes directly from biological samples by two-dimensional electrospray ionization mass spectrometry. Anal. Biochem. 330: 317-331, 2004.
TSQ Quantum mass spectrometer
Su, X.(1), Han, X.(2), Yang, J.(1), Mancuso, D.J.(2), Chen, J.(3), Bickel, P.E.(3,4), Gross, R.W.(*1,2,5)
(1) Dept. Chem. (2) Div. Bioorg. Chem. Mol. Pharmacol., Dept. Int. Med., (3) Div. Endocrinol., Metab. Lipid Res., Dept. Int. Med.,(4) Dept. Cell Biol. Physiol., (5) Dept. Mol. Biol. Pharmacol., Washington Univ. Sch. Med., St. Louis, MO 63110, USA
Sequential ordered fatty acid α oxidation and Δ9 desaturation are major determinants of lipid storage and utilization in differentiating adipocytes. Biochemistry 43: 5033-5044, 2004.
TSQ Quantum mass spectrometer
Han, X.(1), Cheng, H.(1), Mancuso, D.J.(1), Gross, R.W.(*1,2)
(1) Div. Bioorg. Chem. Mol. Pharmacol., Dept. Med., (2) Dept. Chem., Div. Mol. Biol. Pharmacol.,
Washington Univ. Sch. Med., St. Louis, MO 63110, USA
Caloric restriction results in phospholipid depletion, membrane remodelling and triacylglycerols
accumulation in murine myocardium. Biochemistry 43: 15584-15594, 2004.
TSQ Quantum mass spectrometer
Han, X.(*), Yang, K., Yang, J., Fikes, K.N., Cheng, H., Gross, R.W.
Div. Bioorg. Chem. Mol. Pharmacol., Washington Univ. Sch. Med., Campus Box 8020, 660 S. Euclid Ave., St. Louis, MO, USA
Factors influencing the electrospray intrasource separation and selective ionization of
glycerophospholipids. J. Am. Soc. Mass Spectrom 17: 264-274, 2006.
TSQ Quantum Ultra mass spectrometer
Lipidome Profiling and Biomarker Identification of Blood Serum from Breast Cancer Patients
Guangxiang Wu1, Iveta Klouckova2, Lacey E. Dobrolecki3, Robert J. Hickey3, Milos V. Novotny1 and Yehia Mechref1. ASMS 2007 Abstract
1METACyte Biochemical Analysis Center, Bloomington, IN 47405; 2Indiana University, Bloomington, IN 47405; 3Indiana University School of Medicine, Indianapolis, IN 46202
Lipids play an important role in cell signaling and lipid abnormalities play a role in a number of diseases. Nano ESI-tandem MS was performed using the Thermo Scientific LTQ-FT™ instrument in order to identify potential lipidome biomarkers for breast cancer. Human blood sera were collected from 25 healthy individuals and from 50 breast cancer patients (stage IV). Principal component analysis showed two clearly separated clusters, healthy vs. breast cancer stage IV. Only the lipids showing statistically significant differences were considered as potential lipidome biomarkers for breast cancer. Accurate mass and isotopic pattern enabled assignment of these lipids to cholesterol/cholesterol esters, phospholipids and triacylglycerols. Their chemical structures were unequivocally identified through tandem MS.
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Metabolomic Analysis of Bile Acids as Biomarkers of Hepatobiliary Toxicity
Yutai Li, Qiuwei Xu and William H Schaefer. ASMS 2007 Abstract
Merck, West Point, PA
LC-MS analyses were used to profile endogenous metabolites that could serve as noninvasive biomarkers of hepatobiliary toxicity. A generic metabolite profiling method was developed to analyze urine components from drug and non-drug treated rats and dogs using ultra high performance liquid chromatography and Thermo Scientific LTQ-FT™ mass spectrometry. Metabolomic profiling showed significant increases in specific bile acids (>10-fold) in the dose group compared to the control group. The increase in bile acids in urine correlated with increases in AST, ALT and hepatocellular degeneration score. In conclusion, specific urinary bile acids may represent useful, non-invasive and accessible biomarkers for hepatobiliary toxicity.
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Sample Preparation Approaches and Data Analysis for Metabonomic Profiling of Plasma Samples
Petia Shipkova, Emily Luk, Serhiy Hnatyshyn and Mark Sanders. ASMS 2007 Abstract
Bristol Myers Squibb PRI, Princeton, NJ
The goal of this study was to identify sample extraction methods that optimized the mass spectrometric detection of compounds representing a wide variety of endogenous metabolites including amino acids, acyl carnitines, bile acids, sterols, sugars and small peptides in rat plasma. LC-MS was performed using ultra high performance liquid chromatography and Thermo Scientific LTQ-Orbitrap™ instrument for positive and negative ESI. This instrument is ideally suited for metabonomics applications due to its excellent sensitivity, high resolving power and routine 3 ppm or better mass accuracies with external calibration. Using a combination of accurate mass, peak shape and retention time, QuanBrowser and other software tools enabled ions derived from isotopes, salt adducts, dimers, multiply charged ions and fragments to be grouped into individual components.
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Method Development for the Quantitative Analysis of Pyridine Nucleotides Using Novel Capillary Monolithic HILIC Column Coupled to Linear Ion Trap-MS
Nabil Saad1, Eric Kofoid1, Kanta Horie2, Tohru Ikegami2, John Roth1, Nobuo Tanaka2 and Oliver Fiehn1. ASMS 2007 Abstract
1UC Davis, Davis, CA; 2Kyoto Institute of Technology, Kyoto, Japan
NAD metabolism is critical to sustaining life. This study focused on developing and validating a method for the quantitative analysis of NAD(P) pyridine nucleotides. A novel capillary monolithic column was used to separate polar and charged compounds using hydrophilic interaction chromatography mode (HILIC). Metabolites were detected by ESIMS using Thermo Scientific LTQ XL™ instrument. Single reaction monitoring in MS/MS mode and use of the loss of the nicotinamide moiety in negative ionization MS/MS fragmentation enabled accurate quantification of the pyridine nucleotides. HILIC-MS resulted in baseline separation of all forms of pyridine nucleotides, which resulted in lower limits of detection (LOD), similar to the ranges commonly seen with triple quadrupole instruments. The calibration curves established below 0.08 ng/µl LODs for all pyridine nucleotides with over four orders of magnitude for dynamic range of these target compounds.
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Glycosylation Biomarkers of Malignancy; N-linked Profiles, Isomers, and Structural Details via MSn
Justin M Prien1, Leanne Huysentruyt2, Hailong Zhang1, Anthony Lapadula1, David Ashline1, Thomas Seyfried2 and Vernon Reinhold1. ASMS 2007 Abstract
1University of New Hampshire, Durham, NH; 2Boston College, Chestnut Hill, MA
Glycosylation plays an important role in development and tumorigenesis and may have utility as prognostic and diagnostic biomarkers. This study describes a number of analytical tools used to analyze oligosaccharide structure and perform a comparative analysis of Nlinked glycans from primary normal and metastatic murine tissues. Unique tumor markers were identified using commercially available software tools and a Thermo Scientific LTQ XL™ mass spectrometer for MSn analyses and isomers were resolved nonchromatographically with some not detected until MS3-5 was performed.
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