Summary of Study ST003500

This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench, https://www.metabolomicsworkbench.org, where it has been assigned Project ID PR002146. The data can be accessed directly via it's Project DOI: 10.21228/M8783Z This work is supported by NIH grant, U2C- DK119886.

See: https://www.metabolomicsworkbench.org/about/howtocite.php

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 IDST003500
Study TitleA UHPLC-MS/MS Method for Profiling of Urinary Mercapturic Acids using Positive Ion Mode
Study SummaryWe report the first application of a UHPLC-MS/MS method using positive ion mode detection for the unbiased characterization of mercapturic acids. The proposed method utilizes a neutral loss monitoring paradigm to monitor for two diagnostic fragmentation pathways for this class of compound. Using a cohort of 20 nonsmokers and 20 smokers, we detected 180 putative mercapturic acid signatures that exhibited a high degree of reproducibility from the complex urine metabolome background. Following a combination of multivariate and univariate statistics, we found 33 putative mercapturic acids associated with smoking status.
Institute
University of Minnesota
Last NameMurray
First NameKevin
Address2-210 CCRB, 2231 6th St SE, Minneapolis, MN 55455
Emailmurra668@umn.edu
Phone612-626-2182
Submit Date2024-08-01
Num Groups2
Total Subjects20
Raw Data AvailableYes
Raw Data File Type(s)mzML
Analysis Type DetailLC-MS
Release Date2025-02-03
Release Version1
Kevin Murray Kevin Murray
https://dx.doi.org/10.21228/M8783Z
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

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Sample Preparation:

Sampleprep ID:SP003636
Sampleprep Summary:Urine samples (200 μL) were acidified using 40 μL of a 30% aqueous HCl solution and vortexed gently. A mixture of 10 ng D5-PhMA, 20 ng D3-2CaEMA, 20 ng D3-2CyEMA, 10 ng D3-2HPMA, 50 ng D3-3HPMA, and 50 ng D3-3HMPMA was added to each sample. Oasis MAX mixed mode reverse phase anion exchange solid phase extraction cartridges (60 mg, 60 u, 2 mL reservoir size) were obtained from Waters Corp. (Milford, MA, USA). Before sample introduction, the plate was preconditioned with MeOH, water, and 2% aqueous NH4OH solutions. The samples were applied and washed with 0.7 mL 2% aqueous NH4OH and 0.7 mL MeOH, then dried with nitrogen gas for 20 min. The plate was washed with 0.7 mL 2% aqueous formic acid before sample collection. Finally, the unfractionated urine extracts were collected using 0.7 mL 90% MeOH in 2% formic acid wash. The samples were transferred from the 96-well collection plate to fresh 1.2 mL silanized vials and dried to completeness in a SpeedVac without heat. The dried samples were stored at -80 °C until ready for LC-MS/MS analysis.
Processing Storage Conditions:Room temperature
Extract Storage:-80℃
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