Stable isotope assisted assignment of elemental compositions for metabolomics.

Stable isotope assisted assignment of elemental compositions for metabolomics. Research Abstract Details 

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Stable isotope assisted assignment of elemental compositions for metabolomics. Abstract Text:

Adrian D Hegeman,Christopher F Schulte,Qiu Cui,Ian A Lewis,Edward L Huttlin,Hamid Eghbalnia,Amy C Harms,Eldon L Ulrich,John L Markley,Michael R Sussman,Adrian D Hegeman,Christopher F Schulte,Qiu Cui,Ian A Lewis,Edward L Huttlin,Hamid Eghbalnia,Amy C Harms,Eldon L Ulrich,John L Markley,Michael R Sussman,

Assignment of individual compound identities within mixtures of thousands of metabolites in biological extracts is a major challenge for metabolomic technology. Mass spectrometry offers high sensitivity over a large dynamic range of abundances and molecular weights but is limited in its capacity to discriminate isobaric compounds. In this article, we have extended earlier studies using isotopic labeling for elemental composition elucidation (Rodgers, R. P.; Blumer, E. N.; Hendrickson, C. L.; Marshall, A. G. J. Am. Soc. Mass Spectrom. 2000, 11, 835-40) to limit the formulas consistent with any exact mass measurement by comparing observations of metabolites extracted from Arabidopsis thaliana plants grown with (I) (12)C and (14)N (natural abundance), (II) (12)C and (15)N, (III) (13)C and (14)N, or (IV) (13)C and (15)N. Unique elemental compositions were determined over a dramatically enhanced mass range by analyzing exact mass measurement data from the four extracts using two methods. In the first, metabolite masses were matched with a library of 11,000 compounds known to be present in living cells by using values calculated for each of the four isotopic conditions. In the second method, metabolite masses were searched against masses calculated for a constrained subset of possible atomic combinations in all four isotopic regimes. In both methods, the lists of elemental compositions from each labeling regime were compared to find common formulas with similar retention properties by HPLC in at least three of the four regimes. These results demonstrate that metabolic labeling can be used to provide additional constraints for higher confidence formula assignments over an extended mass range.

Stable isotope assisted assignment of elemental compositions for metabolomics. Publishing Authors By Initials

AD Hegeman,CF Schulte,Q Cui,IA Lewis,EL Huttlin,H Eghbalnia,AC Harms,EL Ulrich,JL Markley,MR Sussman,AD Hegeman,CF Schulte,Q Cui,IA Lewis,EL Huttlin,H Eghbalnia,AC Harms,EL Ulrich,JL Markley,MR Sussman,

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Stable isotope assisted assignment of elemental compositions for metabolomics. Journal Published:

PUBLICATION TYPE: Research Support, U.S. Gov't,

Journal: Analytical chemistry

VOLUME: 79

Page Numbers: 6912-21

Journal Abbreviation: Anal. Chem.

ISSN: 0003-2700

DAY: 21

MONTH: 08

YEAR: 2007

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LANGUAGE: eng

NlmUniqueID: 370536

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Grant and Affiliation Information for Stable isotope assisted assignment of elemental compositions for metabolomics.

AFFILIATION: Department of Biochemistry, University of Wisconsin, 433 Babcock Drive, Madison, Wisconsin 53706, USA.

Country: United States

AGENCY: United States NLM

GRANT: P41 LM05799

ACRONYM: LM

MEDLINETA: Anal Chem

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