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 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
Analysis ID | AN005745 |
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Analysis type | MS |
Chromatography type | Reversed phase |
Chromatography system | Thermo Dionex Ultimate 3000 RS |
Column | Self-packed C18 column Dr. Maisch GmbH ReproSil-PUR (450 mm x 100 µm, 1.9 µm, 120 Å C18aq) |
MS Type | ESI |
MS instrument type | Orbitrap |
MS instrument name | Thermo Orbitrap Fusion Lumos Tribrid |
Ion Mode | POSITIVE |
Units | Peak heights |
Chromatography:
Chromatography ID: | CH004360 |
Methods Filename: | MA_18786_hcdOT_30K_CNL-MS3-50CE_77min_20230510 |
Instrument Name: | Thermo Dionex Ultimate 3000 RS |
Column Name: | Self-packed C18 column Dr. Maisch GmbH ReproSil-PUR (450 mm x 100 µm, 1.9 µm, 120 Å C18aq) |
Column Temperature: | 55 °C |
Flow Gradient: | Chromatographic separation was performed using a linear gradient starting at 0% B and increased to 50% B at 40 min, 90% B at 60 min, and held for 8 min followed by a return to starting conditions. |
Flow Rate: | 325 nL/min |
Sample Injection: | 1% sample equivalent load in 1 μL reconstituted using a load solvent mixture of 0.1% aqueous formic acid. |
Solvent A: | 99.9% water; 0.1% formic acid |
Solvent B: | 99.9% acetonitrile; 0.1% formic acid |
Analytical Time: | 68 min |
Sample Loop Size: | 10 µL injection loop |
Chromatography Type: | Reversed phase |