Summary of Study ST000786

This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench,, where it has been assigned Project ID PR000572. The data can be accessed directly via it's Project DOI: 10.21228/M8QX13 This work is supported by NIH grant, U2C- DK119886.


This study contains a large results data set and is not available in the mwTab file. It is only available for download via FTP as data file(s) here.

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Study IDST000786
Study TitleN-acetylisoputreanine-g-lactam Identification
Study SummaryAn untargeted metabolomics approach was utilized to determine urinary metabolites that could serve as small molecule biomarkers for treatment response to standard tuberculosis treatment. However, the majority of metabolites that most accurately distinguished patient samples at time of diagnosis from those at one month after the start of therapy lacked structural identification. The detection of unknown metabolite structures is a well-known limitation of untargeted metabolomics, and underscores a need for continued elucidation of novel metabolite structures. In this study, we sought to define the structure of a urine metabolite with an experimentally determined mass of 202.1326 Da, classified as molecular feature (MF) 202.1326. A hypothesized structure of N1-acetylisoputreanine was developed for MF 202.1326 using in silico tools and liquid chromatography-tandem mass spectrometry (LC-MS/MS). In the absence of a commercial standard, synthetic N1-acetylisoputreanine was generated using enzymatic and chemical synthesis and LC-MS/MS was used to confirm the structure of MF 202.1326 as N1-acetylisoputreanine, a proposed terminal polyamine catabolite that had not been previously detected in biological samples. Further analysis demonstrated that N1-acetylisoputreanine and an alternative form of this metabolite, N1-acetylisoputreanine-γ-lactam, are both present in human urine and are likely end-products of polyamine metabolism.
Colorado State University
Last NameFitzgerald
First NameBryna
Address3185 Rampart Rd
Submit Date2017-06-26
Raw Data AvailableYes
Raw Data File Type(s)d
Analysis Type DetailLC-MS
Release Date2017-10-11
Release Version1
Bryna Fitzgerald Bryna Fitzgerald application/zip

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Sample Preparation:

Sampleprep ID:SP000818
Sampleprep Summary:Urine was thawed on ice and centrifuged to remove particulates prior to analysis. N1-acetylisoputreanine-γ-lactam was synthesized as previously described. Acetylation was performed with N-(3-Aminopropyl) pyrrolidin-2-one (0.75 M) and acetyl chloride (0.75 M) in methanol and 0.5 M PBS (1:1) adjusted to pH 7.0 with sodium hydroxide. The reaction products were extracted with dichloromethane, dried, suspended in 2 ml LC-MS grade water and stored at 4˚C. Prior to LC-MS analyses, the synthetic compound was diluted 1:100 in water or human urine.