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.
Study ID | ST003500 |
Study Title | A UHPLC-MS/MS Method for Profiling of Urinary Mercapturic Acids using Positive Ion Mode |
Study Summary | We 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 Name | Murray |
First Name | Kevin |
Address | 2-210 CCRB, 2231 6th St SE, Minneapolis, MN 55455 |
murra668@umn.edu | |
Phone | 612-626-2182 |
Submit Date | 2024-08-01 |
Num Groups | 2 |
Total Subjects | 20 |
Raw Data Available | Yes |
Raw Data File Type(s) | mzML |
Analysis Type Detail | LC-MS |
Release Date | 2025-02-03 |
Release Version | 1 |
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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℃ |