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:
Combined analysis:
| Analysis ID | AN002792 | AN002793 | AN002794 | AN002795 |
|---|---|---|---|---|
| Analysis type | MS | MS | MS | MS |
| Chromatography type | HILIC | HILIC | Reversed phase | Reversed phase |
| Chromatography system | Thermo Dionex Ultimate 3000 | Thermo Dionex Ultimate 3000 | Thermo Dionex Ultimate 3000 | Thermo Dionex Ultimate 3000 |
| Column | Waters XBridge BEH Amide (50mm x 2.1mm,2.5um) | Waters XBridge BEH Amide (50mm x 2.1mm,2.5um) | Higgins Analytical Targa C18 (50 x 2.1mm,3um) | Higgins Analytical Targa C18 (50 x 2.1mm,3um) |
| MS Type | ESI | ESI | ESI | ESI |
| MS instrument type | Orbitrap | Orbitrap | Orbitrap | Orbitrap |
| MS instrument name | Thermo Q Exactive HF hybrid Orbitrap | Thermo Fusion Tribrid Orbitrap | Thermo Q Exactive HF hybrid Orbitrap | Thermo Fusion Tribrid Orbitrap |
| Ion Mode | POSITIVE | POSITIVE | NEGATIVE | NEGATIVE |
| Units | relative intensity | relative intensity | relative intensity | relative intensity |
Chromatography:
| Chromatography ID: | CH002065 |
| Chromatography Summary: | HILIC/ESI+ |
| Chromatography Comments: | HFQE |
| Instrument Name: | Thermo Dionex Ultimate 3000 |
| Column Name: | Waters XBridge BEH Amide (50mm x 2.1mm,2.5um) |
| Chromatography Type: | HILIC |
| Chromatography ID: | CH002066 |
| Chromatography Summary: | C18/ESI- |
| Chromatography Comments: | HFQE |
| Instrument Name: | Thermo Dionex Ultimate 3000 |
| Column Name: | Higgins Analytical Targa C18 (50 x 2.1mm,3um) |
| Chromatography Type: | Reversed phase |
