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:
Factors:
Subject type: Cultured cells; Subject species: Homo sapiens (Factor headings shown in green)
| mb_sample_id | local_sample_id | Precursor | Time |
|---|---|---|---|
| SA160430 | 12_diphenylhydrazine_0_1_c18neg_fusion.mzXML | 12diphenylhydrazine | - |
| SA160431 | 12_diphenylhydrazine_0_2_hilicpos_fusion.mzXML | 12diphenylhydrazine | - |
| SA160432 | 12_diphenylhydrazine_0_2_c18neg_fusion.mzXML | 12diphenylhydrazine | - |
| SA160433 | 12_diphenylhydrazine_0_1_hilicpos_fusion.mzXML | 12diphenylhydrazine | - |
| SA160434 | 12_diphenylhydrazine_24_2_hilicpos_fusion.mzXML | 12diphenylhydrazine | 24 |
| SA160435 | 12_diphenylhydrazine_24_1_c18neg_fusion.mzXML | 12diphenylhydrazine | 24 |
| SA160436 | 12_diphenylhydrazine_24_2_c18neg_fusion.mzXML | 12diphenylhydrazine | 24 |
| SA160437 | 12_diphenylhydrazine_24_1_hilicpos_fusion.mzXML | 12diphenylhydrazine | 24 |
| SA160438 | 246_trichlorophenol_0_2_hilicpos_fusion.mzXML | 246trichlorophenol | - |
| SA160439 | 246_trichlorophenol_0_1_c18neg_fusion.mzXML | 246trichlorophenol | - |
| SA160440 | 246_trichlorophenol_0_2_c18neg_fusion.mzXML | 246trichlorophenol | - |
| SA160441 | 246_trichlorophenol_0_1_hilicpos_fusion.mzXML | 246trichlorophenol | - |
| SA160442 | 246_trichlorophenol_24_2_hilicpos_fusion.mzXML | 246trichlorophenol | 24 |
| SA160443 | 246_trichlorophenol_24_2_c18neg_fusion.mzXML | 246trichlorophenol | 24 |
| SA160444 | 246_trichlorophenol_24_1_hilicpos_fusion.mzXML | 246trichlorophenol | 24 |
| SA160445 | 246_trichlorophenol_24_1_c18neg_fusion.mzXML | 246trichlorophenol | 24 |
| SA160446 | 24_dimethylphenol_0_2_hilicpos_fusion.mzXML | 24dimethylphenol | - |
| SA160447 | 24_dimethylphenol_0_1_c18neg_fusion.mzXML | 24dimethylphenol | - |
| SA160448 | 24_dimethylphenol_0_2_c18neg_fusion.mzXML | 24dimethylphenol | - |
| SA160449 | 24_dimethylphenol_0_1_hilicpos_fusion.mzXML | 24dimethylphenol | - |
| SA160450 | 24_dimethylphenol_24_2_hilicpos_fusion.mzXML | 24dimethylphenol | 24 |
| SA160451 | 24_dimethylphenol_24_2_c18neg_fusion.mzXML | 24dimethylphenol | 24 |
| SA160452 | 24_dimethylphenol_24_1_hilicpos_fusion.mzXML | 24dimethylphenol | 24 |
| SA160453 | 24_dimethylphenol_24_1_c18neg_fusion.mzXML | 24dimethylphenol | 24 |
| SA160454 | 24_dinitrophenol_0_2_hilicpos_fusion.mzXML | 24dinitrophenol | - |
| SA160455 | 24_dinitrophenol_0_2_c18neg_fusion.mzXML | 24dinitrophenol | - |
| SA160456 | 24_dinitrophenol_0_1_hilicpos_fusion.mzXML | 24dinitrophenol | - |
| SA160457 | 24_dinitrophenol_0_1_c18neg_fusion.mzXML | 24dinitrophenol | - |
| SA160458 | 24_dinitrophenol_24_2_hilicpos_fusion.mzXML | 24dinitrophenol | 24 |
| SA160459 | 24_dinitrophenol_24_2_c18neg_fusion.mzXML | 24dinitrophenol | 24 |
| SA160460 | 24_dinitrophenol_24_1_hilicpos_fusion.mzXML | 24dinitrophenol | 24 |
| SA160461 | 24_dinitrophenol_24_1_c18neg_fusion.mzXML | 24dinitrophenol | 24 |
| SA160462 | 24_dinitrotoluene_0_2_hilicpos_fusion.mzXML | 24dinitrotoluene | - |
| SA160463 | 24_dinitrotoluene_0_2_c18neg_fusion.mzXML | 24dinitrotoluene | - |
| SA160464 | 24_dinitrotoluene_0_1_hilicpos_fusion.mzXML | 24dinitrotoluene | - |
| SA160465 | 24_dinitrotoluene_0_1_c18neg_fusion.mzXML | 24dinitrotoluene | - |
| SA160466 | 24_dinitrotoluene_24_2_hilicpos_fusion.mzXML | 24dinitrotoluene | 24 |
| SA160467 | 24_dinitrotoluene_24_2_c18neg_fusion.mzXML | 24dinitrotoluene | 24 |
| SA160468 | 24_dinitrotoluene_24_1_c18neg_fusion.mzXML | 24dinitrotoluene | 24 |
| SA160469 | 24_dinitrotoluene_24_1_hilicpos_fusion.mzXML | 24dinitrotoluene | 24 |
| SA160470 | 2_ethyl_hexyldiphenylphosphate_0_2_hilicpos_fusion.mzXML | 2ethylhexyldiphenylphosphate | - |
| SA160471 | 2_ethyl_hexyldiphenylphosphate_0_1_c18neg_fusion.mzXML | 2ethylhexyldiphenylphosphate | - |
| SA160472 | 2_ethyl_hexyldiphenylphosphate_0_2_c18neg_fusion.mzXML | 2ethylhexyldiphenylphosphate | - |
| SA160473 | 2_ethyl_hexyldiphenylphosphate_0_1_hilicpos_fusion.mzXML | 2ethylhexyldiphenylphosphate | - |
| SA160474 | 2_ethyl_hexyldiphenylphosphate_24_2_hilicpos_fusion.mzXML | 2ethylhexyldiphenylphosphate | 24 |
| SA160475 | 2_ethyl_hexyldiphenylphosphate_24_1_hilicpos_fusion.mzXML | 2ethylhexyldiphenylphosphate | 24 |
| SA160476 | 2_ethyl_hexyldiphenylphosphate_24_2_c18neg_fusion.mzXML | 2ethylhexyldiphenylphosphate | 24 |
| SA160477 | 2_ethyl_hexyldiphenylphosphate_24_1_c18neg_fusion.mzXML | 2ethylhexyldiphenylphosphate | 24 |
| SA160478 | 2_methyl_46_dinitrophenol_0_1_hilicpos_fusion.mzXML | 2methyl46dinitrophenol | - |
| SA160479 | 2_methyl_46_dinitrophenol_0_1_c18neg_fusion.mzXML | 2methyl46dinitrophenol | - |
| SA160480 | 2_methyl_46_dinitrophenol_0_2_c18neg_fusion.mzXML | 2methyl46dinitrophenol | - |
| SA160481 | 2_methyl_46_dinitrophenol_0_2_hilicpos_fusion.mzXML | 2methyl46dinitrophenol | - |
| SA160482 | 2_methyl_46_dinitrophenol_24_2_hilicpos_fusion.mzXML | 2methyl46dinitrophenol | 24 |
| SA160483 | 2_methyl_46_dinitrophenol_24_1_hilicpos_fusion.mzXML | 2methyl46dinitrophenol | 24 |
| SA160484 | 2_methyl_46_dinitrophenol_24_1_c18neg_fusion.mzXML | 2methyl46dinitrophenol | 24 |
| SA160485 | 2_methyl_46_dinitrophenol_24_2_c18neg_fusion.mzXML | 2methyl46dinitrophenol | 24 |
| SA160486 | 2_methylnaphthalene_0_2_hilicpos_fusion.mzXML | 2methylnapthalene | - |
| SA160487 | 2_methylnaphthalene_0_2_c18neg_fusion.mzXML | 2methylnapthalene | - |
| SA160488 | 2_methylnaphthalene_0_1_hilicpos_fusion.mzXML | 2methylnapthalene | - |
| SA160489 | 2_methylnaphthalene_0_1_c18neg_fusion.mzXML | 2methylnapthalene | - |
| SA160490 | 2_methylnaphthalene_24_1_c18neg_fusion.mzXML | 2methylnapthalene | 24 |
| SA160491 | 2_methylnaphthalene_24_1_hilicpos_fusion.mzXML | 2methylnapthalene | 24 |
| SA160492 | 2_methylnaphthalene_24_2_c18neg_fusion.mzXML | 2methylnapthalene | 24 |
| SA160493 | 2_methylnaphthalene_24_2_hilicpos_fusion.mzXML | 2methylnapthalene | 24 |
| SA160494 | 2_methylphenol_0_2_hilicpos_fusion.mzXML | 2methylphenol | - |
| SA160495 | 2_methylphenol_0_1_hilicpos_fusion.mzXML | 2methylphenol | - |
| SA160496 | 2_methylphenol_0_1_c18neg_fusion.mzXML | 2methylphenol | - |
| SA160497 | 2_methylphenol_0_2_c18neg_fusion.mzXML | 2methylphenol | - |
| SA160498 | 2_methylphenol_24_1_hilicpos_fusion.mzXML | 2methylphenol | 24 |
| SA160499 | 2_methylphenol_24_1_c18neg_fusion.mzXML | 2methylphenol | 24 |
| SA160500 | 2_methylphenol_24_2_hilicpos_fusion.mzXML | 2methylphenol | 24 |
| SA160501 | 2_methylphenol_24_2_c18neg_fusion.mzXML | 2methylphenol | 24 |
| SA160502 | 33_dichlorobenzidine_0_2_c18neg_fusion.mzXML | 33dichlorobenzidine | - |
| SA160503 | 33_dichlorobenzidine_0_2_hilicpos_fusion.mzXML | 33dichlorobenzidine | - |
| SA160504 | 33_dichlorobenzidine_0_1_hilicpos_fusion.mzXML | 33dichlorobenzidine | - |
| SA160505 | 33_dichlorobenzidine_0_1_c18neg_fusion.mzXML | 33dichlorobenzidine | - |
| SA160506 | 33_dichlorobenzidine_24_2_hilicpos_fusion.mzXML | 33dichlorobenzidine | 24 |
| SA160507 | 33_dichlorobenzidine_24_2_c18neg_fusion.mzXML | 33dichlorobenzidine | 24 |
| SA160508 | 33_dichlorobenzidine_24_1_c18neg_fusion.mzXML | 33dichlorobenzidine | 24 |
| SA160509 | 33_dichlorobenzidine_24_1_hilicpos_fusion.mzXML | 33dichlorobenzidine | 24 |
| SA160510 | 44_methylenebis(2_chloroaniline)_0_2_c18neg_fusion.mzXML | 44methylenebis2chloroaniline | - |
| SA160511 | 44_methylenebis(2_chloroaniline)_0_2_hilicpos_fusion.mzXML | 44methylenebis2chloroaniline | - |
| SA160512 | 44_methylenebis(2_chloroaniline)_0_1_c18neg_fusion.mzXML | 44methylenebis2chloroaniline | - |
| SA160513 | 44_methylenebis(2_chloroaniline)_0_1_hilicpos_fusion.mzXML | 44methylenebis2chloroaniline | - |
| SA160514 | 44_methylenebis(2_chloroaniline)_24_2_hilicpos_fusion.mzXML | 44methylenebis2chloroaniline | 24 |
| SA160515 | 44_methylenebis(2_chloroaniline)_24_2_c18neg_fusion.mzXML | 44methylenebis2chloroaniline | 24 |
| SA160516 | 44_methylenebis(2_chloroaniline)_24_1_c18neg_fusion.mzXML | 44methylenebis2chloroaniline | 24 |
| SA160517 | 44_methylenebis(2_chloroaniline)_24_1_hilicpos_fusion.mzXML | 44methylenebis2chloroaniline | 24 |
| SA160518 | 4_Ethylaniline_0_2_hilicpos_fusion.mzXML | 4ethylaniline | - |
| SA160519 | 4_Ethylaniline_0_2_c18neg_fusion.mzXML | 4ethylaniline | - |
| SA160520 | 4_Ethylaniline_0_1_hilicpos_fusion.mzXML | 4ethylaniline | - |
| SA160521 | 4_Ethylaniline_0_1_c18neg_fusion.mzXML | 4ethylaniline | - |
| SA160522 | 4_Ethylaniline_24_2_hilicpos_fusion.mzXML | 4ethylaniline | 24 |
| SA160523 | 4_Ethylaniline_24_2_c18neg_fusion.mzXML | 4ethylaniline | 24 |
| SA160524 | 4_Ethylaniline_24_1_c18neg_fusion.mzXML | 4ethylaniline | 24 |
| SA160525 | 4_Ethylaniline_24_1_hilicpos_fusion.mzXML | 4ethylaniline | 24 |
| SA160526 | 4_methylphenol_0_2_hilicpos_fusion.mzXML | 4methylphenol | - |
| SA160527 | 4_methylphenol_0_1_c18neg_fusion.mzXML | 4methylphenol | - |
| SA160528 | 4_methylphenol_0_2_c18neg_fusion.mzXML | 4methylphenol | - |
| SA160529 | 4_methylphenol_0_1_hilicpos_fusion.mzXML | 4methylphenol | - |
