10.1021/ac070346t.s002
Adrian D. Hegeman
Adrian D.
Hegeman
Christopher F. Schulte
Christopher F.
Schulte
Qiu Cui
Qiu
Cui
Ian A. Lewis
Ian A.
Lewis
Edward L. Huttlin
Edward L.
Huttlin
Hamid Eghbalnia
Hamid
Eghbalnia
Amy C. Harms
Amy C.
Harms
Eldon L. Ulrich
Eldon L.
Ulrich
John L. Markley
John L.
Markley
Michael R. Sussman
Michael R.
Sussman
Stable Isotope Assisted Assignment of Elemental
Compositions for Metabolomics
American Chemical Society
2007
HPLC
13 C
mass measurement data
method
11 000 compounds
14 N
mass range
Arabidopsis thaliana plants
confidence formula assignments
15 N
regime
Stable Isotope Assisted Assignment
III
metabolite masses
12 C
IV
II
2007-09-15 00:00:00
Dataset
https://acs.figshare.com/articles/dataset/Stable_Isotope_Assisted_Assignment_of_Elemental_Compositions_for_Metabolomics/2985406
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. <i>J. Am. Soc. Mass Spectrom.</i> <b>2000</b>, <i>11,</i> 835−40) to
limit the formulas consistent with any exact mass measurement by comparing observations of metabolites extracted from <i>Arabidopsis thaliana</i> plants grown with (I)
<sup>12</sup>C and <sup>14</sup>N (natural abundance), (II) <sup>12</sup>C and <sup>15</sup>N, (III)
<sup>13</sup>C and <sup>14</sup>N, or (IV) <sup>13</sup>C and <sup>15</sup>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.