Skip to Content
MilliporeSigma
  • Metabolomics beyond spectroscopic databases: a combined MS/NMR strategy for the rapid identification of new metabolites in complex mixtures.

Metabolomics beyond spectroscopic databases: a combined MS/NMR strategy for the rapid identification of new metabolites in complex mixtures.

Analytical chemistry (2015-02-13)
Kerem Bingol, Lei Bruschweiler-Li, Cao Yu, Arpad Somogyi, Fengli Zhang, Rafael Brüschweiler
ABSTRACT

A novel strategy is introduced that combines high-resolution mass spectrometry (MS) with NMR for the identification of unknown components in complex metabolite mixtures encountered in metabolomics. The approach first identifies the chemical formulas of the mixture components from accurate masses by MS and then generates all feasible structures (structural manifold) that are consistent with these chemical formulas. Next, NMR spectra of each member of the structural manifold are predicted and compared with the experimental NMR spectra in order to identify the molecular structures that match the information obtained from both the MS and NMR techniques. This combined MS/NMR approach was applied to Escherichia coli extract, where the approach correctly identified a wide range of different types of metabolites, including amino acids, nucleic acids, polyamines, nucleosides, and carbohydrate conjugates. This makes this approach, which is termed SUMMIT MS/NMR, well suited for high-throughput applications for the discovery of new metabolites in biological and biomedical mixtures, overcoming the need of experimental MS and NMR metabolite databases.

MATERIALS
Product Number
Brand
Product Description

Valine, European Pharmacopoeia (EP) Reference Standard
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00
Leucine, European Pharmacopoeia (EP) Reference Standard
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00
Isoleucine, European Pharmacopoeia (EP) Reference Standard
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00
Sigma-Aldrich
L-Isoleucine, from non-animal source, meets EP, JP, USP testing specifications, suitable for cell culture, 98.5-101.0%
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00
Sigma-Aldrich
L-Isoleucine, reagent grade, ≥98% (HPLC)
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00
Sigma-Aldrich
Adenosine, ≥99%
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00
Sigma-Aldrich
Adenosine, suitable for cell culture, BioReagent
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00
Sigma-Aldrich
DL-Leucine, ≥99% (HPLC)
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00
SAFC
L-Isoleucine
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00
Sigma-Aldrich
DL-Valine, ReagentPlus®, ≥99.0% (NT)
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00
Sigma-Aldrich
DL-Phenylalanine, ReagentPlus®, 99%
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00
Adenosine, European Pharmacopoeia (EP) Reference Standard
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00
Supelco
L-Isoleucine, Pharmaceutical Secondary Standard; Certified Reference Material
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00
Supelco
Adenosine, Pharmaceutical Secondary Standard; Certified Reference Material
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00
Sigma-Aldrich
L-Isoleucine, BioUltra, ≥99.5% (NT)
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00
Supelco
L-Isoleucine, certified reference material, TraceCERT®, Manufactured by: Sigma-Aldrich Production GmbH, Switzerland
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00
Sigma-Aldrich
L-Isoleucine, 99%, FCC, FG
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00
Sigma-Aldrich
DL-Valine, ≥97%
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00
Arginine, European Pharmacopoeia (EP) Reference Standard
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00
Phenylalanine, European Pharmacopoeia (EP) Reference Standard
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00
Sigma-Aldrich
Adenosine
Sign Into View Organizational & Contract Pricing
SKUPack SizeAvailabilityPriceQuantity
100 ea
In Stock
Details...
$260.00
$182.00