Summary of Study ST001715
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 PR001099. The data can be accessed directly via it's Project DOI: 10.21228/M8N97J 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 | ST001715 |
| Study Title | Large-scale enzyme-based xenobiotic identification for exposomics |
| Study Type | Xenobiotic Metabolism |
| Study Summary | Exposomics methods are limited by low abundance of xenobiotic metabolites and lack of authentic standards, which precludes identification using solely mass spectrometry-based criteria. Here, we validate a method for enzymatic generation of xenobiotic metabolites for use with high-resolution mass spectrometry for chemical identification. Generated xenobiotic metabolites were used to confirm identities of respective metabolites in mice and human samples based upon accurate mass, retention time, and co-occurrence with related xenobiotic metabolites. The data shared here are high-resolution Orbitrap MS data for S9 incubations of 140 xenobiotic compounds with 0 and 24 hour time points for all reactions. |
| Institute | Emory University |
| Department | Medicine |
| Laboratory | Clinical Biomarkers Laboratory (Dean Jones, Ph.D PI) |
| Last Name | Liu |
| First Name | Ken |
| Address | 615 Michael Street, Suite 225 |
| hkliu@emory.edu | |
| Phone | 4047275984 |
| Submit Date | 2021-02-21 |
| Study Comments | NIEHS_U2C_140XenobioticReactions |
| Publications | https://assets.researchsquare.com/files/rs-77801/v1/7113b554-60b2-4a82-a93f-42e007637a00.pdf preprint |
| Raw Data Available | Yes |
| Raw Data File Type(s) | mzXML |
| Analysis Type Detail | LC-MS |
| Release Date | 2021-06-01 |
| Release Version | 1 |
Select appropriate tab below to view additional metadata details:
Project:
| Project ID: | PR001099 |
| Project DOI: | doi: 10.21228/M8N97J |
| Project Title: | Large-scale enzyme-based xenobiotic identification for exposomics |
| Project Type: | Xenobiotic Metabolism |
| Project Summary: | Exposomics methods are limited by low abundance of xenobiotic metabolites and lack of authentic standards, which precludes identification using solely mass spectrometry-based criteria. Here, we validate a method for enzymatic generation of xenobiotic metabolites for use with high-resolution mass spectrometry for chemical identification. Generated xenobiotic metabolites were used to confirm identities of respective metabolites in mice and human samples based upon accurate mass, retention time, and co-occurrence with related xenobiotic metabolites. The data shared here are high-resolution Orbitrap MS data for S9 incubations of 140 xenobiotic compounds with 0 and 24 hour time points for all reactions. |
| Institute: | Emory University |
| Department: | Medicine |
| Laboratory: | Clinical Biomarkers Laboratory (Dean Jones, Ph.D PI) |
| Last Name: | Liu |
| First Name: | Ken |
| Address: | 615 Michael Street, Suite 225, Atlanta, GA, 30329, USA |
| Email: | hkliu@emory.edu |
| Phone: | 4047275091 |
| Funding Source: | U2CES026560 |
