#METABOLOMICS WORKBENCH KaraMcNamara_20250117_091550 DATATRACK_ID:5540 STUDY_ID:ST003701 ANALYSIS_ID:AN006073 PROJECT_ID:PR002297
VERSION             	1
CREATED_ON             	February 3, 2025, 5:22 pm
#PROJECT
PR:PROJECT_TITLE                 	Aconitate decarboxylase 1 mediates inflammation in colitis and maintains
PR:PROJECT_TITLE                 	homeostasis of the metabolome and microbiome
PR:PROJECT_SUMMARY               	Background & Aims: Aconitate decarboxylase 1 (ACOD1) is implicated in innate
PR:PROJECT_SUMMARY               	immunity and inflammatory responses. We determined the role of ACOD1 in colon
PR:PROJECT_SUMMARY               	inflammation and colitis-associated carcinoma (CAC). Methods: Human inflammatory
PR:PROJECT_SUMMARY               	bowel disease transcriptomic datasets and banked RNA samples were interrogated.
PR:PROJECT_SUMMARY               	C57BL/6 wild-type (WT) and Acod1–/– mice were infected with Citrobacter
PR:PROJECT_SUMMARY               	rodentium or given one or two cycles of 4% dextran sulfate sodium (DSS) as
PR:PROJECT_SUMMARY               	models of colitis. For CAC, mice were given 12.5 mg/kg azoxymethane (AOM)
PR:PROJECT_SUMMARY               	followed by 3 cycles of 4% DSS. Clinical and histological parameters were
PR:PROJECT_SUMMARY               	assessed. Tissues and stool were used for metabolomic and 16S microbiome
PR:PROJECT_SUMMARY               	analyses, respectively. Results: ACOD1 expression is increased in ulcerative
PR:PROJECT_SUMMARY               	colitis (UC) and Crohn’s disease (CD) tissues compared to controls. C.
PR:PROJECT_SUMMARY               	rodentium infection caused body weight loss only in Acod1–/– mice, which had
PR:PROJECT_SUMMARY               	increased histologic injury versus wild-type. In DSS colitis, we observed
PR:PROJECT_SUMMARY               	decreased colon length and increased histologic injury in Acod1–/– versus
PR:PROJECT_SUMMARY               	wild-type mice. There was an altered metabolome in Acod1–/– versus wild-type
PR:PROJECT_SUMMARY               	colon tissues, and during colitis, purine metabolism was most markedly affected.
PR:PROJECT_SUMMARY               	AOM-DSS-treated Acod1–/– animals exhibited more inflammation and injury but
PR:PROJECT_SUMMARY               	no difference in tumorigenesis. 16S microbiome analysis revealed significant
PR:PROJECT_SUMMARY               	differences in phyla and genera; notably an increase in Bacteroidetes and
PR:PROJECT_SUMMARY               	decrease in Proteobacteria in Acod1–/– mice, indicating a dysbiotic state.
PR:PROJECT_SUMMARY               	Conclusions: While ACOD1 is increased in human inflammatory bowel disease (IBD)
PR:PROJECT_SUMMARY               	tissues, our data indicate that this enzyme has a protective role in acute and
PR:PROJECT_SUMMARY               	chronic experimental colitis and is associated with prevention of intestinal
PR:PROJECT_SUMMARY               	dysbiosis and stabilization of the metabolome.
PR:INSTITUTE                     	Vanderbilt University
PR:LAST_NAME                     	McNamara
PR:FIRST_NAME                    	Kara
PR:ADDRESS                       	2215 Garland Ave, Nashville, TN 37232
PR:EMAIL                         	kara.mcnamara@vanderbilt.edu
PR:PHONE                         	5087333664
#STUDY
ST:STUDY_TITLE                   	Targeted metabolomics investigating the role of aconitate decarboxylase 1 during
ST:STUDY_TITLE                   	colitis
ST:STUDY_SUMMARY                 	We performed targeted metabolomics on flash frozen colon pieces from naive,
ST:STUDY_SUMMARY                 	Citrobacter rodentium-infected, and DSS-treated WT and Acod1 deficient animals.
ST:INSTITUTE                     	Vanderbilt University
ST:LAST_NAME                     	McNamara
ST:FIRST_NAME                    	Kara
ST:ADDRESS                       	2215 Garland Ave, Nashville, TN 37232
ST:EMAIL                         	kara.mcnamara@vanderbilt.edu
ST:PHONE                         	5087333664
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57BL/7 WT and Acod1-/- ; Citrobacter rodentium DBS100
SU:AGE_OR_AGE_RANGE              	8-12 weeks
SU:GENDER                        	Male and female
SU:ANIMAL_ANIMAL_SUPPLIER        	C57BL/6 Acod1–/– mice28 were provided by Dr. Edward Sherwood at Vanderbilt
SU:ANIMAL_ANIMAL_SUPPLIER        	University Medical Center
SU:ANIMAL_HOUSING                	VA animal facility
SU:ANIMAL_LIGHT_CYCLE            	12 on/ 12 off
SU:ANIMAL_FEED                   	5L0D chow (LabDiet)
SU:ANIMAL_WATER                  	Regular water or water with 4% Dextran sulfate sodium (DSS) (TdB Labs)
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S01	POS_S01	Sample source:Colon | Genotype:WT | Treatment:Control	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S01.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S02	POS_S02	Sample source:Colon | Genotype:WT | Treatment:Control	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S02.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S03	POS_S03	Sample source:Colon | Genotype:WT | Treatment:Control	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S03.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S04	POS_S04	Sample source:Colon | Genotype:WT | Treatment:Control	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S04.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S05	POS_S05	Sample source:Colon | Genotype:WT | Treatment:Control	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S05.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S06	POS_S06	Sample source:Colon | Genotype:Acod1 | Treatment:Control	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S06.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S07	POS_S07	Sample source:Colon | Genotype:Acod1 | Treatment:Control	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S07.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S08	POS_S08	Sample source:Colon | Genotype:Acod1 | Treatment:Control	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S08.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S09	POS_S09	Sample source:Colon | Genotype:Acod1 | Treatment:Control	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S09.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S10	POS_S10	Sample source:Colon | Genotype:Acod1 | Treatment:Control	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S10.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S11	POS_S11	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S11.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S12	POS_S12	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S12.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S13	POS_S13	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S13.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S14	POS_S14	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S14.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S15	POS_S15	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S15.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S16	POS_S16	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S16.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S17	POS_S17	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S17.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S18	POS_S18	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S18.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S19	POS_S19	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S19.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S20	POS_S20	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S20.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S21	POS_S21	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S21.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S22	POS_S22	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S22.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S23	POS_S23	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S23.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S24	POS_S24	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S24.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S25	POS_S25	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S25.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S26	POS_S26	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S26.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S27	POS_S27	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S27.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S28	POS_S28	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S28.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S29	POS_S29	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S29.mzML
SUBJECT_SAMPLE_FACTORS           	POS_TARG_S30	POS_S30	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_POS_S30.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S01	NEG_S01	Sample source:Colon | Genotype:WT | Treatment:Control	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S01.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S02	NEG_S02	Sample source:Colon | Genotype:WT | Treatment:Control	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S02.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S03	NEG_S03	Sample source:Colon | Genotype:WT | Treatment:Control	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S03.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S04	NEG_S04	Sample source:Colon | Genotype:WT | Treatment:Control	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S04.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S05	NEG_S05	Sample source:Colon | Genotype:WT | Treatment:Control	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S05.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S06	NEG_S06	Sample source:Colon | Genotype:Acod1 | Treatment:Control	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S06.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S07	NEG_S07	Sample source:Colon | Genotype:Acod1 | Treatment:Control	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S07.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S08	NEG_S08	Sample source:Colon | Genotype:Acod1 | Treatment:Control	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S08.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S09	NEG_S09	Sample source:Colon | Genotype:Acod1 | Treatment:Control	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S09.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S10	NEG_S10	Sample source:Colon | Genotype:Acod1 | Treatment:Control	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S10.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S11	NEG_S11	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S11.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S12	NEG_S12	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S12.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S13	NEG_S13	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S13.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S14	NEG_S14	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S14.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S15	NEG_S15	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S15.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S16	NEG_S16	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S16.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S17	NEG_S17	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S17.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S18	NEG_S18	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S18.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S19	NEG_S19	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S19.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S20	NEG_S20	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S20.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S21	NEG_S21	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S21.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S22	NEG_S22	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S22.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S23	NEG_S23	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S23.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S24	NEG_S24	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S24.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S25	NEG_S25	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S25.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S26	NEG_S26	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S26.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S27	NEG_S27	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S27.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S28	NEG_S28	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S28.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S29	NEG_S29	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S29.mzML
SUBJECT_SAMPLE_FACTORS           	NEG_TARG_S30	NEG_S30	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	RAW_FILE_NAME=221020_SVC_WilsonK_TargMetabPanel_NEG_S30.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	Flash frozen colonic tissues from C. rodentium-infected or DSS-treated WT and
CO:COLLECTION_SUMMARY            	Acod1–/– animals were subjected to untargeted metabolomic analysis.
CO:SAMPLE_TYPE                   	Colon
CO:STORAGE_CONDITIONS            	Described in summary
#TREATMENT
TR:TREATMENT_SUMMARY             	Mice were inoculated with a single sublethal dose of 5 x 108 C. rodentium DBS100
TR:TREATMENT_SUMMARY             	via oral gavage. Control mice received sterile Luria-Bertani broth. Animals were
TR:TREATMENT_SUMMARY             	monitored and weighed daily for 14 days. At day 14, mice were sacrificed, and
TR:TREATMENT_SUMMARY             	the colons were removed, measured, cleaned, and weighed. Proximal and distal
TR:TREATMENT_SUMMARY             	pieces of colon were collectedand flash frozen for metabolomic analysis. In the
TR:TREATMENT_SUMMARY             	acute model of DSS-induced colitis, WT and Acod1–/– mice were treated with
TR:TREATMENT_SUMMARY             	4% DSS (TdB Labs) in their drinking water for 5 days before the DSS was removed
TR:TREATMENT_SUMMARY             	and replaced with regular water for an additional 5 days. At day 10, mice were
TR:TREATMENT_SUMMARY             	sacrificed, and the colons were removed, measured, cleaned, and weighed.
TR:TREATMENT_SUMMARY             	Proximal and distal pieces of colon were collectedand flash frozen for
TR:TREATMENT_SUMMARY             	metabolomic analysis.
TR:TREATMENT_DOSE                	5 x 108 C. rodentium and 4% DSS
TR:TREATMENT_DOSEDURATION        	14 days for bacteria and 5 days of DSS
TR:ANIMAL_ENDP_EUTHANASIA        	14 days and 10 days
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Flash frozen pieces of colon were used for the targeted metabolomics. Colonic
SP:SAMPLEPREP_SUMMARY            	tissues were homogenized by sonication in water:methanol (9:1) containing 50 mM
SP:SAMPLEPREP_SUMMARY            	ammonium acetate (pH ~6) to yield a tissue density of 50 mg/ml. An aliquot of
SP:SAMPLEPREP_SUMMARY            	the homogenate was combined with HPLC-grade methanol, vortexed vigorously, and
SP:SAMPLEPREP_SUMMARY            	centrifuged. The supernatant was diluted with an equal volume of HPLC- grade
SP:SAMPLEPREP_SUMMARY            	acetonitrile.
SP:PROCESSING_STORAGE_CONDITIONS 	Described in summary
SP:EXTRACT_STORAGE               	Described in summary
#FACTORS
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	HILIC-LC. Solvent A: 0.2 % acetic acid and 15 mM ammonium acetate in H2O/CH3CN
CH:CHROMATOGRAPHY_SUMMARY        	(9:1); Solvent B: 0.2 % acetic acid and 15 mM ammonium acetate in
CH:CHROMATOGRAPHY_SUMMARY        	CH3CN/CH3OH/H2O (90:5:5)
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Merck Zic-cHILIC analytical (150 x 2.1mm, 3um)
CH:SOLVENT_A                     	90% water/10% acetonitrile; 0.2% acetic acid; 15mM ammonium acetate
CH:SOLVENT_B                     	90% acetonitrile/5% methanol/5% water; 0.2% acetic acid; 15mM ammonium acetate
CH:FLOW_GRADIENT                 	0min, 85% B; 2min, 85% B; 5min, 30% B; 9min, 30% B; 11min, 85% B; 20min, 85% B
CH:FLOW_RATE                     	0.3mL/min
CH:COLUMN_TEMPERATURE            	22
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo TSQ Quantum Ultra
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	MS acquisition: 20 min; Data processing: Thermo LCQuan
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Normalized peak area
MS_METABOLITE_DATA_START
Samples	NEG_S01	NEG_S02	NEG_S03	NEG_S04	NEG_S05	NEG_S06	NEG_S07	NEG_S08	NEG_S09	NEG_S10	NEG_S11	NEG_S12	NEG_S13	NEG_S14	NEG_S15	NEG_S16	NEG_S17	NEG_S18	NEG_S19	NEG_S20	NEG_S21	NEG_S22	NEG_S23	NEG_S24	NEG_S25	NEG_S26	NEG_S27	NEG_S28	NEG_S29	NEG_S30
Factors	Sample source:Colon | Genotype:WT | Treatment:Control	Sample source:Colon | Genotype:WT | Treatment:Control	Sample source:Colon | Genotype:WT | Treatment:Control	Sample source:Colon | Genotype:WT | Treatment:Control	Sample source:Colon | Genotype:WT | Treatment:Control	Sample source:Colon | Genotype:Acod1 | Treatment:Control	Sample source:Colon | Genotype:Acod1 | Treatment:Control	Sample source:Colon | Genotype:Acod1 | Treatment:Control	Sample source:Colon | Genotype:Acod1 | Treatment:Control	Sample source:Colon | Genotype:Acod1 | Treatment:Control	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium
Adenine	0.009	0.023	0.029	0.029	0.021	0.051	0.01	0.013	0.001	0.003	0.015	0.018	0.002	0.011	0.02	0.02	0.024	0.01	0.025	0.014	0.012	0.015	0.004	0.014	0.015	0.001	0.025	0.003	0.002	0.013
Guanidinoacetic Acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Adipic Acid	0.028	0.057	0.024	0.019	0.024	0.012	0.014	0.025	0.012	0.02	0.025	0.012	0.012	0.015	0.014	0.005	0.031	0.011	0.017	0.012	0.016	0.023	0.012	0.009	0.011	0.179	0.014	0.011	0.21	0.025
Allantoin	0.036	0.022	0.026	0.022	0.025	0.031	0.026	0.031	0.027	0.037	0.039	0.032	0.039	0.042	0.044	0.023	0.081	0.044	0.035	0.039	0.036	0.043	0.05	0.039	0.032	0.115	0.033	0.028	0.112	0.043
ATP	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Chenodeoxycholic Acid	0.003	0	0.01	0.01	0.006	0.027	0.002	0.003	0.01	0.015	0.033	0.001	0	0.004	0.003	0.001	0.001	0.002	0.008	0.01	0	0.001	0	0.008	0.004	0	0.035	0.027	0.001	0.038
Citraconic _ Itaconic Acid	0.052	0.055	0.032	0.051	0.037	0.045	0.037	0.045	0.031	0.035	0.036	0.053	0.05	0.032	0.054	0.051	0.065	0.037	0.029	0.029	0.025	0.037	0.07	0.048	0.039	0.031	0.031	0.034	0.036	0.037
Citric Acid	0.19	0.19	0.13	1.415	0	0	0	0.269	0	0	0.244	0.401	0.379	0	1.129	0	3.799	0	0.198	0.195	0.201	1.17	0	0.136	0.161	0.111	0.121	0.161	0.076	0.17
Citrulline	0.011	0.01	0.009	0.011	0.005	0.019	0.01	0.009	0.009	0.005	0.022	0.019	0.017	0.013	0.028	0.018	0.052	0.022	0.027	0.026	0.01	0.031	0.007	0.007	0.01	0.016	0.007	0.009	0.03	0.011
Cystine	0.001	0.002	0	0.004	0.001	0.001	0.001	0	0.001	0.001	0.002	0.001	0.001	0.001	0.002	0.001	0.008	0.001	0.002	0.001	0.001	0.003	0	0	0.001	0.034	0.001	0.001	0.036	0.002
Folic Acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Glucose_Fructose 1- or 6_1	0.404	0.386	0.345	0.663	0.278	1.129	0.625	0.336	0.708	0.353	0.59	0.348	0.566	0.295	0.563	0.361	1.113	0.321	0.208	0.3	0.209	0.936	0.219	0.215	0.469	0.195	0.178	0.226	0.022	0.27
Glutamic Acid	0.201	0.204	0.151	0.323	0.159	0.129	0.144	0.08	0.165	0.124	0.278	0.341	0.267	0.251	0.573	0.365	0.911	0.31	0.277	0.279	0.196	0.392	0.165	0.145	0.155	0.234	0.187	0.202	0.158	0.218
Glutathione_GSH	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Glutathione_GSSG	0.036	0.031	0.041	0.041	0.051	0.016	0.02	0.021	0.046	0.038	0.075	0.111	0.074	0.09	0.226	0.095	0.307	0.09	0.091	0.098	0.051	0.118	0.024	0.028	0.038	0.005	0.04	0.046	0.002	0.054
Glycochenodeoxycholic Acid	0.009	0.023	0.029	0.029	0.021	0.051	0.01	0.013	0.001	0.003	0.015	0.018	0.002	0.011	0.02	0.02	0.024	0.01	0.025	0.014	0.012	0.015	0.004	0.014	0.015	0.001	0.025	0.003	0.002	0.013
Glycocholic Acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Hippuric Acid	0	0	0	0	0.005	0.042	0.006	0.009	0.008	0.007	0	0	0	0.01	0.003	0.005	0.006	0.006	0.004	0.002	0.001	0	0.001	0.003	0.004	0.001	0.009	0.012	0.001	0.014
Homovanillic Acid	0.002	0.01	0.005	0.001	0	0	0	0	0	0	0.01	0.001	0.002	0	0.002	0.001	0.004	0.002	0	0.001	0.006	0.006	0	0.004	0	0	0.002	0.002	0	0.001
Hypoxanthine	0.712	0.59	0.738	0.914	0.801	1.454	1.066	0.938	1.056	0.892	0.755	0.502	0.908	0.552	0.802	0.357	0.556	0.338	0.184	0.424	0.54	1.056	0.808	0.87	1.045	0.043	0.791	0.665	0.016	0.881
Inosine	0.022	0.023	0.03	0.079	0.04	1.06	0.292	0.084	0.23	0.043	0.077	0.016	0.086	0.031	0.048	0.015	0.023	0.014	0.009	0.015	0.03	0.213	0.055	0.089	0.274	0.008	0.063	0.023	0.001	0.049
Inositol	0.19	0.17	0.181	0.219	0.272	0.065	0.12	0.152	0.12	0.195	0.075	0.106	0.099	0.084	0.128	0.085	0.201	0.056	0.056	0.072	0.088	0.139	0.115	0.173	0.061	0.072	0.139	0.086	0.066	0.083
Lactose	0	0	0	0	0.027	0	0	0	0	0	0	0.004	0	0.001	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Linoleic Acid	0.086	0.073	0.187	0.444	0.454	0.199	0.201	1.673	0.176	0.279	0.252	0.094	0.114	0.082	0.064	0.041	0.036	0.159	0.163	0.078	0.295	0.078	0.065	0.186	0.276	0.289	1.038	0.081	0.362	0.081
Maleic Acid	0.02	0.014	0.007	0.01	0.009	0.02	0.011	0.014	0.006	0.009	0.008	0.007	0.008	0.007	0.011	0.008	0.018	0.008	0.007	0.007	0.01	0.01	0.027	0.009	0.009	0.007	0.007	0.007	0.011	0.009
Malic Acid	2.229	3.769	1.708	2.702	1.529	3.127	2.222	0.756	2.411	1.106	3.166	2.363	2.576	1.896	3.123	2.341	2.2	2.336	1.688	1.771	1.71	4.537	0.605	1.569	1.75	0.396	1.692	1.673	0.736	2.219
Malonic Acid _ 3-HBA	0.03	0.023	0.016	0.024	0.061	0.032	0.02	0.016	0.01	0.011	0.014	0.023	0.019	0.018	0.031	0.022	0.039	0.025	0.018	0.018	0.015	0.029	0.022	0.017	0.013	0.028	0.014	0.012	0.032	0.013
Margaric Acid	0.002	0.002	0.003	0.004	0.006	0.009	0.005	0.064	0.005	0.006	0.006	0.005	0.003	0.003	0.002	0.002	0.001	0.003	0.006	0.002	0.008	0.004	0.003	0.004	0.007	0.008	0.013	0.006	0.004	0.004
Myristic Acid	0.002	0.002	0.004	0.012	0.007	0.008	0.005	0.044	0.005	0.007	0.006	0.004	0.003	0.003	0.002	0.001	0	0.004	0.005	0.002	0.009	0.004	0.002	0.005	0.008	0.006	0.018	0.005	0.003	0.004
Nicotinic Acid	0.03	0.155	0.162	0.231	0.054	0.086	0.002	0.004	0	0.003	0.17	0.038	0.023	0.036	0.132	0.049	0.028	0.004	0.046	0.008	0.018	0.054	0.033	0.032	0.039	0.025	0.01	0.011	0.096	0.009
Orotic Acid	0.02	0.016	0.005	0.016	0.016	0.006	0.01	0	0.003	0.006	0.019	0.036	0.008	0.029	0.032	0.054	0.06	0.042	0.043	0.031	0.018	0.028	0.012	0.013	0.004	0.105	0.014	0.014	0.066	0.01
Oxalic Acid	0.025	0.01	0.015	0.018	0.016	0.017	0.012	0.013	0.007	0.007	0.011	0.03	0.022	0.014	0.02	0.015	0.021	0.03	0.023	0.017	0.009	0.024	0.009	0.008	0.009	0.019	0.008	0.009	0.013	0.012
Pantothenic Acid	0.114	0.098	0.074	0.089	0.061	0.141	0.127	0.064	0.092	0.058	0.1	0.05	0.094	0.049	0.108	0.043	0.231	0.047	0.055	0.078	0.051	0.274	0.07	0.049	0.077	0.515	0.063	0.058	0.444	0.083
Pyruvic Acid	0.071	0.014	0.052	0.024	0.029	0.121	0.04	0.04	0.083	0.129	0.033	0.027	0.046	0.099	0.13	0.015	0.14	0.033	0.096	0.041	0.054	0.041	0.052	0.034	0.076	0.052	0.032	0.118	0.126	0.193
Sucrose and other disacc_2	0.001	0.001	0.003	0.005	0.026	0.027	0.053	0.013	0.024	0.011	0.012	0.003	0.01	0	0.001	0.012	0.012	0.004	0.002	0.001	0.004	0.022	0.002	0.001	0.008	0.001	0.001	0.001	0	0.006
Uracil	0.725	0.601	0.548	0.777	0.765	0.627	0.667	0.945	0.659	0.865	0.985	1.028	0.859	0.745	0.829	0.614	1.343	0.93	0.919	0.889	0.803	0.666	0.851	0.968	0.736	1.695	1.035	0.81	2.073	0.929
Uric Acid	0.764	0.407	0.14	0.237	0.255	0.028	0.108	0.819	0.393	0.442	0.611	1.192	0.514	0.45	0.616	0.464	3.726	1.055	1.205	0.693	0.599	0.429	0.257	0.252	0.079	3.657	0.393	0.355	3.037	0.297
Uridine	0.013	0.022	0.015	0.064	0.032	0.033	0.016	0.018	0.007	0.007	0.04	0.01	0.016	0.011	0.021	0.014	0.024	0.016	0.012	0.018	0.028	0.056	0.025	0.04	0.046	0.036	0.054	0.013	0.053	0.029
Xanthine	1.577	1.488	1.155	1.372	1.561	1.14	1.221	1.942	1.723	1.486	2.042	1.76	1.888	1.363	1.912	1.193	2.82	1.764	1.363	1.744	1.298	1.82	1.338	1.543	1.322	0.111	1.523	1.83	0.086	1.866
Xanthurenic Acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Anthranilic Acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Biotin	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Fumaric Acid	0.078	0.244	0.092	0.135	0.049	0.08	0.035	0.028	0.064	0.048	0.172	0.059	0.14	0.042	0.166	0.132	0.168	0.063	0.066	0.132	0.051	0.227	0.015	0.031	0.046	0.006	0.036	0.093	0.02	0.111
Lactic Acid	5.964	4.369	3.75	5.472	4.731	12.786	6.73	7.639	8.353	5.08	6.183	6.323	9.22	4.893	8.626	4.15	13.228	6.053	5.248	5.481	7.092	12.116	7.309	5.302	6.653	5.678	5.235	4.805	4.136	5.497
Leucic Acid	0.038	0.022	0.03	0.025	0.02	0.024	0.013	0.017	0.014	0.034	0.033	0.014	0.014	0.013	0.018	0.01	0.046	0.021	0.02	0.018	0.027	0.034	0.022	0.031	0.022	0.045	0.02	0.038	0.099	0.032
N-Acetylglycine	0.018	0.011	0.013	0.011	0.008	0.006	0.007	0	0.006	0.006	0.009	0.004	0.004	0.003	0.006	0.003	0.012	0.004	0.005	0.003	0.003	0.007	0.003	0.004	0.004	0.005	0.004	0.002	0.007	0.003
Sorbitol	0.041	0.036	0.036	0.07	0.044	0.037	0.036	0.039	0.042	0.038	0.037	0.034	0.037	0.034	0.039	0.032	0.038	0.037	0.036	0.035	0.038	0.056	0.035	0.036	0.035	0.072	0.039	0.033	0.057	0.036
Glutaric Acid	0.201	0.152	0.036	0.04	0.034	0.033	0.02	0.026	0.015	0.028	0.033	0.025	0.034	0.014	0.026	0.013	0	0.018	0.015	0.014	0.017	0.03	0.021	0.059	0.019	0.024	0.021	0.029	0.016	0.036
Succinic Acid _ Methylma_3	0.14	0.134	0.113	0.143	0.116	0.157	0.087	0.207	0.097	0.106	0.148	0.102	0.12	0.098	0.136	0.071	0.22	0.087	0.131	0.101	0.427	0.452	0.196	0.106	0.12	0.109	0.06	0.323	0.858	0.143
alpha-ketoglutaric acid	0.002	0	0	0	0	0	0	0	0	0	0	0.004	0	0	0	0	0	0	0	0.002	0	0	0.002	0.003	0	0	0	0	0	0
Oxaloacetic acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Aspartic Acid	0.068	0.081	0.053	0.131	0.069	0.037	0.058	0.044	0.061	0.052	0.142	0.195	0.133	0.12	0.259	0.15	0.469	0.149	0.11	0.113	0.065	0.225	0.063	0.057	0.065	0.372	0.106	0.102	0.23	0.111
Acetyl-CoA_808	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
ADP	0.001	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
AMP	0.007	0.003	0.001	0.016	0.007	0	0.001	0	0	0	0.008	0.005	0.002	0.002	0.007	0	0.002	0.002	0.005	0	0.004	0.013	0.003	0.003	0	0.002	0.004	0.004	0.001	0.002
GDP	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
IntStd_Lactic Acid-13C	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
IntStd_Tyr-13C	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Succinyl-CoA_866	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
Adenine
Guanidinoacetic Acid
Adipic Acid
Allantoin
ATP
Chenodeoxycholic Acid
Citraconic _ Itaconic Acid
Citric Acid
Citrulline
Cystine
Folic Acid
Glucose_Fructose 1- or 6_1
Glutamic Acid
Glutathione_GSH
Glutathione_GSSG
Glycochenodeoxycholic Acid
Glycocholic Acid
Hippuric Acid
Homovanillic Acid
Hypoxanthine
Inosine
Inositol
Lactose
Linoleic Acid
Maleic Acid
Malic Acid
Malonic Acid _ 3-HBA
Margaric Acid
Myristic Acid
Nicotinic Acid
Orotic Acid
Oxalic Acid
Pantothenic Acid
Pyruvic Acid
Sucrose and other disacc_2
Uracil
Uric Acid
Uridine
Xanthine
Xanthurenic Acid
Anthranilic Acid
Biotin
Fumaric Acid
Lactic Acid
Leucic Acid
N-Acetylglycine
Sorbitol
Glutaric Acid
Succinic Acid _ Methylma_3
alpha-ketoglutaric acid
Oxaloacetic acid
Aspartic Acid
Acetyl-CoA_808
ADP
AMP
GDP
IntStd_Lactic Acid-13C
IntStd_Tyr-13C
Succinyl-CoA_866
METABOLITES_END
#END