Summary of Study ST002869

This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench,, where it has been assigned Project ID PR001792. The data can be accessed directly via it's Project DOI: 10.21228/M82X5Q This work is supported by NIH grant, U2C- DK119886.


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.

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Study IDST002869
Study TitleIdentifying Biodegradation Pathways of Cetrimonium Bromide (CTAB) Using Metagenome, Metatranscriptome, and Metabolome Tri-omics Integration
Study SummaryTraditional research on biodegradation of emerging organic pollutants involves slow and labor-intensive experimentation. Currently, fast-developing metagenome, metatranscriptome, and metabolome technologies promise to expedite mechanistic research on biodegradation of emerging organic pollutants. Integrating the metagenome, metatranscriptome, and metabolome (i.e., tri-omics) makes it possible to link gene abundance and expression with the biotransformation of the contaminant and the formation of metabolites from this biotransformation. In this study, we used this tri-omics approach to study the biotransformation pathways for cetyltrimethylammonium bromide (CTAB) under aerobic conditions. The tri-omics analysis showed that CTAB undergoes three parallel first-step mono-/di-oxygenations ; intermediate metabolites and expressed enzymes were identified for all three pathways, and the beta-carbon mono-/di-oxygenation is a novel pathway. Four metabolites – palmitic acid, trimethylamine N-oxide (TMAO), myristic acid, and betaine – were the key identified biodegradation intermediates of CTAB, and they were associated with first-step mono-/di-oxygenations This tri-omics approach with CTAB demonstrates its power for identifying promising paths for future research on the biodegradation of complex organics by microbial communities.
Arizona State University
Last NameZheng
First NameChenwei
AddressArizona State University, Tempe Campus
Submit Date2023-09-05
Raw Data AvailableYes
Raw Data File Type(s)d
Analysis Type DetailLC-MS
Release Date2023-09-22
Release Version1
Chenwei Zheng Chenwei Zheng application/zip

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Combined analysis:

Analysis ID AN004702 AN004703
Analysis type MS MS
Chromatography type HILIC HILIC
Chromatography system Agilent 1290 Agilent 1290
Column Waters XBridge BEH Amide (150 x 2.1 mm, 2.5um) Waters XBridge BEH Amide (150 x 2.1 mm, 2.5um)
MS instrument type Triple quadrupole Triple quadrupole
MS instrument name Agilent 6490 QQQ Agilent 6490 QQQ
Units counts per second counts per second


Chromatography ID:CH003541
Chromatography Summary:LC-MS/MS platform (Agilent 1290 UPLC-6490 QQQ-MS)
Instrument Name:Agilent 1290
Column Name:Waters XBridge BEH Amide (150 x 2.1 mm, 2.5um)
Column Temperature:40
Flow Gradient:After the initial 1-min isocratic elution of 90% B, the percentage of Solvent B was gradually decreased to 40% at t = 11 min. The composition of Solvent B was maintained at 40% for 4 min (t=15 min), and then the percentage of B gradually went back to 90%, to prepare for the next injection.
Flow Rate:0.3 mL/min
Solvent A:10 mM ammonium acetate, 10 mM ammonium hydroxide in 95% H2O/5% acetonitrile
Solvent B:10 mM ammonium acetate, 10 mM ammonium hydroxide in 95% acetonitrile/5% H2O
Chromatography Type:HILIC