#METABOLOMICS WORKBENCH mdm_20250120_012241 DATATRACK_ID:5543 STUDY_ID:ST003680 ANALYSIS_ID:AN006041 PROJECT_ID:PR002283
VERSION             	1
CREATED_ON             	January 21, 2025, 1:16 pm
#PROJECT
PR:PROJECT_TITLE                 	Ketogenic diet suppresses colorectal cancer through the gut microbiome long
PR:PROJECT_TITLE                 	chain fatty acid stearate
PR:PROJECT_SUMMARY               	Our manuscript entitled “Ketogenic diet suppresses colorectal cancer through
PR:PROJECT_SUMMARY               	the gut microbiome long chain fatty acid stearate” describes a reduced colonic
PR:PROJECT_SUMMARY               	tumor burden upon ketogenic diet (KD) consumption in a CRC mouse model with a
PR:PROJECT_SUMMARY               	humanized microbiome. Importantly, we demonstrate a causal relationship through
PR:PROJECT_SUMMARY               	microbiome transplantation into germ-free mice, whereby alterations in the gut
PR:PROJECT_SUMMARY               	microbiota were maintained in the absence of continued selective pressure from
PR:PROJECT_SUMMARY               	the KD. Specifically, we identify a shift toward bacterial species that produce
PR:PROJECT_SUMMARY               	stearic acid in ketogenic conditions, whereas consumers were depleted, resulting
PR:PROJECT_SUMMARY               	in elevated levels of free stearate in the gut lumen. This microbial product
PR:PROJECT_SUMMARY               	demonstrates tumor-suppressing properties by inducing apoptosis in cancer cells
PR:PROJECT_SUMMARY               	and decreasing colonic Th17 immune cell populations. As part of this study, we
PR:PROJECT_SUMMARY               	used different metabolomics workflows to study metabolites in mouse fecal and
PR:PROJECT_SUMMARY               	plasma samples as well as the used rodent diet.
PR:INSTITUTE                     	University of Luxembourg
PR:LAST_NAME                     	Letellier
PR:FIRST_NAME                    	Elisabeth
PR:ADDRESS                       	6, avenue du Swing, Belval, Esch, 4367, Luxembourg
PR:EMAIL                         	madita.brauer@uni.lu
PR:PHONE                         	(+352) 46 66 44 6954
#STUDY
ST:STUDY_TITLE                   	Ketogenic diet suppresses colorectal cancer through the gut microbiome long
ST:STUDY_TITLE                   	chain fatty acid stearate - untargeted LCMS data from CMT experiment
ST:STUDY_SUMMARY                 	Germ-free mice received cecal content from mice having received a ketogenic diet
ST:STUDY_SUMMARY                 	(KC) or from mice having received a standard diet (SC) and were subjected to
ST:STUDY_SUMMARY                 	AOM/DSS treatment as described in Tsenkova et al. (2025). Mouse fecal pellets
ST:STUDY_SUMMARY                 	were analyzed by a LC-MS approach to characterize the fecal metabolome of mice
ST:STUDY_SUMMARY                 	from different treatment groups. Metabolites were extracted from mouse fecal
ST:STUDY_SUMMARY                 	samples as described in the method file. Resulting samples were used for LC-MS
ST:STUDY_SUMMARY                 	untargeted metabolomics screen using a Vanquish UHPLC (ThermoFisher Scientific),
ST:STUDY_SUMMARY                 	coupled to a Q Exactive HF mass spectrometer (ThermoFisher Scientific).
ST:INSTITUTE                     	University of Luxembourg
ST:LAST_NAME                     	Letellier
ST:FIRST_NAME                    	Elisabeth
ST:ADDRESS                       	6, avenue du Swing, Belval, Esch, 4367, Luxembourg
ST:EMAIL                         	madita.brauer@uni.lu
ST:PHONE                         	(+352) 46 66 44 6954
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#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           	16	KC_16	Sample source:mouse feces | Condition:KC	RAW_FILE_NAME(raw_file_name)=MT011_LC_GlasgowMA_Mouse_feces_KC_16_1.mzML
SUBJECT_SAMPLE_FACTORS           	18	KC_18	Sample source:mouse feces | Condition:KC	RAW_FILE_NAME(raw_file_name)=MT011_LC_GlasgowMA_Mouse_feces_KC_18_1.mzML
SUBJECT_SAMPLE_FACTORS           	23	KC_23	Sample source:mouse feces | Condition:KC	RAW_FILE_NAME(raw_file_name)=MT011_LC_GlasgowMA_Mouse_feces_KC_23_1.mzML
SUBJECT_SAMPLE_FACTORS           	28	KC_28	Sample source:mouse feces | Condition:KC	RAW_FILE_NAME(raw_file_name)=MT011_LC_GlasgowMA_Mouse_feces_KC_28_1.mzML
SUBJECT_SAMPLE_FACTORS           	34	KC_34	Sample source:mouse feces | Condition:KC	RAW_FILE_NAME(raw_file_name)=MT011_LC_GlasgowMA_Mouse_feces_KC_34_1.mzML
SUBJECT_SAMPLE_FACTORS           	38	KC_38	Sample source:mouse feces | Condition:KC	RAW_FILE_NAME(raw_file_name)=MT011_LC_GlasgowMA_Mouse_feces_KC_38_1.mzML
SUBJECT_SAMPLE_FACTORS           	42	KC_42	Sample source:mouse feces | Condition:KC	RAW_FILE_NAME(raw_file_name)=MT011_LC_GlasgowMA_Mouse_feces_KC_42_1.mzML
SUBJECT_SAMPLE_FACTORS           	47	KC_47	Sample source:mouse feces | Condition:KC	RAW_FILE_NAME(raw_file_name)=MT011_LC_GlasgowMA_Mouse_feces_KC_47_1.mzML
SUBJECT_SAMPLE_FACTORS           	11	SC_11	Sample source:mouse feces | Condition:SC	RAW_FILE_NAME(raw_file_name)=MT011_LC_GlasgowMA_Mouse_feces_SC_11_1.mzML
SUBJECT_SAMPLE_FACTORS           	14	SC_14	Sample source:mouse feces | Condition:SC	RAW_FILE_NAME(raw_file_name)=MT011_LC_GlasgowMA_Mouse_feces_SC_14_1.mzML
SUBJECT_SAMPLE_FACTORS           	20	SC_20	Sample source:mouse feces | Condition:SC	RAW_FILE_NAME(raw_file_name)=MT011_LC_GlasgowMA_Mouse_feces_SC_20_1.mzML
SUBJECT_SAMPLE_FACTORS           	21	SC_21	Sample source:mouse feces | Condition:SC	RAW_FILE_NAME(raw_file_name)=MT011_LC_GlasgowMA_Mouse_feces_SC_21_1.mzML
SUBJECT_SAMPLE_FACTORS           	30	SC_30	Sample source:mouse feces | Condition:SC	RAW_FILE_NAME(raw_file_name)=MT011_LC_GlasgowMA_Mouse_feces_SC_30_1.mzML
SUBJECT_SAMPLE_FACTORS           	32	SC_32	Sample source:mouse feces | Condition:SC	RAW_FILE_NAME(raw_file_name)=MT011_LC_GlasgowMA_Mouse_feces_SC_32_1.mzML
SUBJECT_SAMPLE_FACTORS           	35	SC_35	Sample source:mouse feces | Condition:SC	RAW_FILE_NAME(raw_file_name)=MT011_LC_GlasgowMA_Mouse_feces_SC_35_1.mzML
SUBJECT_SAMPLE_FACTORS           	41	SC_41	Sample source:mouse feces | Condition:SC	RAW_FILE_NAME(raw_file_name)=MT011_LC_GlasgowMA_Mouse_feces_SC_41_1.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	Germ-free mice received cecal content from mice having received a ketogenic diet
CO:COLLECTION_SUMMARY            	(KC) or from mice having received a standard diet (SC) and were subjected to
CO:COLLECTION_SUMMARY            	AOM/DSS treatment as described in Tsenkova et al. (2025). Feces samples were
CO:COLLECTION_SUMMARY            	collected and flesh frozen in liquid nitrogen and kept at -80 degree until
CO:COLLECTION_SUMMARY            	metabolite extraction.
CO:SAMPLE_TYPE                   	Feces
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Germ-free mice received cecal content from mice having received a ketogenic diet
TR:TREATMENT_SUMMARY             	(KC) or from mice having received a standard diet (SC) and were subjected to
TR:TREATMENT_SUMMARY             	AOM/DSS treatment as described in Tsenkova et al. (2025). Briefly, mice were
TR:TREATMENT_SUMMARY             	administered a single intraperitoneal injection of sterile-filtered AOM (10mg/kg
TR:TREATMENT_SUMMARY             	mouse body weight). Microbiomes were replaced with donor microbiomes via oral
TR:TREATMENT_SUMMARY             	gavage. Mice were administered a total of three cycles of DSS, with a
TR:TREATMENT_SUMMARY             	two-week-long recovery period between each cycle. DSS was refreshed mid-cycle.
TR:TREATMENT_SUMMARY             	Half of the mice were randomly allocated to each dietary condition at the end of
TR:TREATMENT_SUMMARY             	the last cycle of DSS.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Mouse fecal pellets were placed in 0.5mL Precellys® tubes (VWR) containing five
SP:SAMPLEPREP_SUMMARY            	ceramic beads each and MilliQ® water was added to each sample at a 1:16 dry
SP:SAMPLEPREP_SUMMARY            	weight to water ratio. The samples were homogenized at 6000rpm, for two
SP:SAMPLEPREP_SUMMARY            	30-second-long cycles at 4°C, in a Precellys®24 Homogenizer (Bertin Corp.).
SP:SAMPLEPREP_SUMMARY            	Samples were then incubated at 4°C for ten minutes, then centrifuged at maximum
SP:SAMPLEPREP_SUMMARY            	speed for 10 minutes at 4°C. Samples were maintained on ice and in the dark.
SP:SAMPLEPREP_SUMMARY            	The supernatant was used for further downstream processing. An ISM was prepared
SP:SAMPLEPREP_SUMMARY            	(2μg/mL of ribitol, pentanedioic-d6 acid and d-mannose and 10μg/mL
SP:SAMPLEPREP_SUMMARY            	tridecanoic-d25 acid, 6-chloropurine riboside, 4-chloro-DL-phenylalanine,
SP:SAMPLEPREP_SUMMARY            	Nε-trifluoroacetyl-L-lysine and thionicotinamide adenine dinucleotide
SP:SAMPLEPREP_SUMMARY            	(Sigma-Aldrich) in MilliQ® water). 40μL of the ISM was added to 100μL of the
SP:SAMPLEPREP_SUMMARY            	fecal supernatant fluid. 80μL of this mixture was added to 320μL of methanol,
SP:SAMPLEPREP_SUMMARY            	vortexed thoroughly, incubated for five minutes at 4°C at maximum speed in an
SP:SAMPLEPREP_SUMMARY            	Eppendorf ThermoMixer, and then centrifugated for five minutes at 4°C at
SP:SAMPLEPREP_SUMMARY            	maximum speed. 350μL of supernatant were added to 280μL of chloroform. 180μL
SP:SAMPLEPREP_SUMMARY            	of MilliQ® water were added, the samples were vortexed thoroughly, incubated
SP:SAMPLEPREP_SUMMARY            	for ten minutes at 4°C at maximum speed in an ThermoMixer (Eppendorf), then
SP:SAMPLEPREP_SUMMARY            	centrifugated for five minutes at 4°C at maximum speed. The extract was then
SP:SAMPLEPREP_SUMMARY            	split – 200μL of the upper (polar) phase were aliquoted into a GC vial with a
SP:SAMPLEPREP_SUMMARY            	micro-insert and the rest of the upper (polar) phase was filtered through a
SP:SAMPLEPREP_SUMMARY            	PHENEX-RC syringe filter (Phenomenex), and 200μL were retained in Eppendorf
SP:SAMPLEPREP_SUMMARY            	tubes for further processing. Then, the temperature of the SpeedVac® was
SP:SAMPLEPREP_SUMMARY            	increased to 25°C for 25 minutes to avoid water condensation on the surface of
SP:SAMPLEPREP_SUMMARY            	the glass vial. Samples were protected from light exposure and stored at -80°C.
SP:SAMPLEPREP_SUMMARY            	Samples for LC-MS analysis (polar) were reconstituted in 80μL 50% ACN in water,
SP:SAMPLEPREP_SUMMARY            	transferred into LC vials for LC-MS analysis and analyzed on a Vanquish UHPLC
SP:SAMPLEPREP_SUMMARY            	(ThermoFisher Scientific), coupled to a Q Exactive HF mass spectrometer
SP:SAMPLEPREP_SUMMARY            	(ThermoFisher Scientific).
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	SeQuant ZIC- pHILIC (150 x 2.1mm,5um)
CH:SOLVENT_A                     	100% water, 0.01% formic acid
CH:SOLVENT_B                     	90% acetonitrile, 0.1% formic acid, 20 mM ammonium acetate
CH:FLOW_GRADIENT                 	90 % B for 1.5 min, followed by a decrease to 20% B within 15 min, then 20% B
CH:FLOW_GRADIENT                 	for 2 min, increase to 90% B within 2 min, then 90% B for 13 min
CH:FLOW_RATE                     	200 µl/ml
CH:COLUMN_TEMPERATURE            	50°C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive HF-X Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	Resolution - 120,000, m/z range - 60-900, AGC target - 1e6, maximum injection
MS:MS_COMMENTS                   	time – 70 ms. ddMS2 was applied using the following settings: Resolution -
MS:MS_COMMENTS                   	30,000, AGC target - 5e5, maximum injection time – 70, topN - 5, Normalized
MS:MS_COMMENTS                   	collision energy – 20. Samples were acquired in positive and negative
MS:MS_COMMENTS                   	ionization mode simultaneously (polarity switching).
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	normalized area
MS_METABOLITE_DATA_START
Samples	KC_16	KC_18	KC_23	KC_28	KC_34	KC_38	KC_42	KC_47	SC_11	SC_14	SC_20	SC_21	SC_30	SC_32	SC_35	SC_41
Factors	Sample source:mouse feces | Condition:KC	Sample source:mouse feces | Condition:KC	Sample source:mouse feces | Condition:KC	Sample source:mouse feces | Condition:KC	Sample source:mouse feces | Condition:KC	Sample source:mouse feces | Condition:KC	Sample source:mouse feces | Condition:KC	Sample source:mouse feces | Condition:KC	Sample source:mouse feces | Condition:SC	Sample source:mouse feces | Condition:SC	Sample source:mouse feces | Condition:SC	Sample source:mouse feces | Condition:SC	Sample source:mouse feces | Condition:SC	Sample source:mouse feces | Condition:SC	Sample source:mouse feces | Condition:SC	Sample source:mouse feces | Condition:SC
2-Aminobenzoic acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
2-Hydroxyadipic acid	0.004	0.004	0.002	0.003	0.002	0.002	0.004	0.002	0.004	0.002	0.001	0.002	0.015	0.004	0.002	0.014
2-Hydroxybutyric acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
2-Ketobutyric acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
2-Methylglutaric acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
3,4-Dihydroxybenzeneacetic acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
3-Hydroxyanthranilic acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
3-Hydroxyglutaric acid	0.037	0.01	0.027	0.026	0.019	0.038	0.016	0.019	0.013	0.008	0.014	0.025	0.042	0.014	0.011	0.051
3-Indolebutyric acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
3-Indoleglyoxylic acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
4-Hydroxy-2-oxoglutaric acid	0.001	0.002	0	0.002	0.002	0.002	0.002	0.002	0	0.001	0.001	0.001	0.001	0.002	0.001	0.001
4-Hydroxy-L-glutamic acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
4-Hydroxyproline	0.019	0.011	0.02	0.021	0.043	0.037	0.033	0.028	0.017	0.011	0.014	0.044	0.035	0.023	0.017	0.029
5-Hydroxyindoleacetic acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
5-Hydroxy-L-tryptophan	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
5-Methyl-DL-Tryptophan	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
6-Phosphogluconic acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Acetyl-CoA	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Acetylcysteine	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Adenine	0.022	0.007	0.035	0.011	0.008	0.014	0.014	0.008	0.062	0.084	0.013	0.08	0.025	0.166	0.15	0.023
Adenosine monophosphate	0.002	0.002	0.089	0	0.001	0.002	0.002	0.002	0.002	0.002	0.002	0.001	0.002	0.009	0.002	0.002
Adenosine triphosphate	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
ADP	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
AICAR	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Betaine	0.923	0.906	0.966	0.411	1.243	0.732	1.069	1.02	1.09	0.41	0.919	0.345	0.114	1.157	0.415	0.472
Biotin	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
CDP	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Choline	0.201	0.312	0.168	0.222	0.207	0.217	0.296	0.31	0.526	0.238	0.343	0.211	0.2	0.268	0.454	0.15
cis-Aconitic acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Citramalic acid	0.015	0.013	0.006	0.013	0.021	0.014	0.022	0.021	0.007	0.006	0.006	0.004	0.005	0.011	0.007	0.006
Citric acid	0.234	0.188	0.223	0.161	0.181	0.306	0.235	0.172	0.164	0.135	0.196	0.117	0.153	0.169	0.092	0.217
Creatine	0.161	0.158	0.382	0.023	0.104	0.253	0.085	0.096	0.625	0.367	0.642	0.195	0.06	0.072	0.637	0.047
Creatinine	0.048	0.031	0.045	0.018	0.024	0.038	0.023	0.023	0.08	0.039	0.1	0.024	0.026	0.023	0.047	0.015
Cytidine monophosphate	0	0.001	0.004	0	0.001	0	0.001	0.001	0.001	0.002	0.002	0.001	0.001	0.002	0.001	0.001
Cytidine triphosphate	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Cytosine	0.005	0.012	0.016	0.008	0.013	0.009	0.013	0.014	0.005	0.005	0.007	0.01	0.004	0.008	0.008	0.007
D-2-Hydroxyglutaric acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Deoxyadenosine triphosphate	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
D-Erythrose 4-phosphate	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Desaminotyrosine	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
D-Fructose	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
D-Galactose	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
D-Glucose	0.032	0.058	0.018	0.051	0.052	0.026	0.048	0.065	0.012	0.029	0.02	0.025	0.029	0.073	0.018	0.017
D-Glucuronic acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
D-Glycerate 3-phosphate	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
D-Mannose	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
D-Mannose 1-phosphate	0.011	0.004	0.005	0.021	0.014	0.012	0.018	0.006	0.001	0.001	0.007	0.005	0.012	0.001	0	0.011
D-Ribose 5-phosphate	0.003	0.002	0.004	0.019	0.011	0.002	0.013	0.004	0.001	0.001	0.004	0.002	0.008	0.001	0	0.013
D-Sedoheptulose 7-phosphate	0.01	0.003	0.007	0.039	0.021	0.012	0.024	0.006	0.001	0.001	0.008	0.006	0.028	0.001	0	0.027
dUMP	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
FAD	0.001	0	0.007	0.003	0.002	0.002	0.001	0.001	0	0	0	0.001	0.001	0.001	0	0.001
Flavin Mononucleotide	0.002	N/F	0.002	0.009	0.003	0.004	0.003	N/F	N/F	N/F	0.001	0.001	0.002	N/F	N/F	0.003
Fructose 1,6-bisphosphate	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Fructose 6-phosphate	0.019	0.006	0.01	0.032	0.021	0.015	0.028	0.008	0.001	0.001	0.008	0.005	0.017	0.002	0	0.012
Fumaric acid	0.004	0.005	0.004	0.008	0.006	0.005	0.008	0.007	0.013	0.008	0.018	0.012	0.011	0.012	0.008	0.009
Galactose 1-phosphate	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Galacturonic acid	0.012	0.008	0.007	0.007	0.007	0.012	0.009	0.006	0.006	0.007	0.01	0.008	0.008	0.009	0.004	0.009
Gamma Glutamylglutamic acid	0.006	0.002	0.003	0.002	0.003	0.007	0.002	0.001	0	0.001	0.001	0.001	0.001	0.001	0	0.001
Gamma-Glutamylcysteine	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Glucaric acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Gluconic acid	0.066	0.008	0.026	0.007	0.01	0.091	0.012	0.021	0.008	0.013	0.028	0.009	0.016	0.018	0.005	0.015
Glucose 1-phosphate	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Glucose 6-phosphate	0.045	0.017	0.025	0.076	0.052	0.037	0.068	0.024	0.003	0.003	0.02	0.017	0.047	0.005	0	0.032
Glutaric acid	0.001	0.001	0.002	0.004	0.002	0.002	0.001	0.001	0.008	0.002	0.001	0.002	0.006	0.005	0.001	0.005
Glutathione	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Glyceric acid	0.059	0.041	0.052	0.005	0.011	0.07	0.043	0.025	0.021	0.041	0.04	0.029	0.022	0.034	0.015	0.025
Glycerol 3-phosphate	0.003	0.002	0.009	0.005	0.002	0.002	0.005	0.005	0.004	0.001	0.006	0.003	0.003	0.002	0.002	0.003
Glycine	0.001	0.001	0.001	0.001	0.001	0.001	0.001	0	0.001	0	0	0.001	0.001	0	0	0.001
Guanine	0.017	0.051	0.014	0.044	0.045	0.044	0.074	0.036	0.005	0.026	0.01	0.017	0.028	0.022	0.012	0.046
Guanosine diphosphate	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Guanosine diphosphate mannose	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Guanosine monophosphate	0	0	0.002	0	0	0	0.001	0	0	0.001	0.001	0	0.001	0.001	0	0.001
Guanosine triphosphate	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Homocysteine	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Hydroxykynurenine	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Hydroxypropanedioic acid	0.001	0	0	0	0	0	0.001	0	0	0	0.001	0	0	0	0	0
Indole	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Indole-3-acetamide	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Indole-3-carboxaldehyde	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Indole-3-carboxylic acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Indole-3-propionic acid	0.006	0.005	0.002	0.005	0.01	0.005	0.005	0.009	0.005	0.007	0.006	0.016	0.031	0.008	0.006	0.015
Indoleacetaldehyde	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Indoleacetic acid	0.047	0.047	0.02	0.069	0.067	0.081	0.057	0.041	0.025	0.051	0.045	0.053	0.05	0.05	0.033	0.029
Indoleacrylic acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Indolelactic acid	0.003	0.004	N/F	N/F	N/F	N/F	N/F	0.014	0.002	0.011	0.013	0.014	N/F	0.027	0.013	N/F
Indolepyruvate	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Inosine	0.149	0.068	0.065	0.263	0.227	0.199	0.13	0.118	0.013	0.025	0.08	0.037	0.147	0.02	0.009	0.215
Inosinic acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Isocitric acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Itaconic acid	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Ketoleucine	0.103	0.047	0.017	0.058	0.024	0.053	0.032	0.039	0.023	0.024	0.041	0.021	0.06	0.022	0.017	0.03
Kynurenic acid	0.017	0.032	0.007	0.03	0.045	0.011	0.059	0.032	0.023	0.034	0.023	0.013	0.01	0.028	0.029	0.017
L-Acetylcarnitine	0.024	0.037	0.028	0.002	0.178	0.052	0.202	0.058	0.236	0.128	0.16	0.019	0.004	0.022	0.064	0.004
L-Alanine	0.109	0.033	0.076	0.108	0.043	0.109	0.04	0.028	0.033	0.028	0.037	0.036	0.077	0.02	0.031	0.035
L-Arginine	0.157	0.034	0.447	0.32	0.023	0.064	0.04	0.019	0.007	0.015	0.022	0.013	0.072	0.012	0.003	0.039
L-Asparagine	0.017	0.008	0.023	0.033	0.013	0.018	0.011	0.005	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
L-Aspartic acid	0.067	0.014	0.09	0.057	0.026	0.075	0.028	0.015	0.035	0.018	0.023	0.036	0.046	0.014	0.025	0.035
L-Cystathionine	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
L-Cystine	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
L-Glutamic acid	0.196	0.046	0.238	0.257	0.137	0.273	0.143	0.074	0.054	0.026	0.055	0.1	0.178	0.05	0.036	0.171
L-Glutamine	0.141	0.066	0.149	0.178	0.082	0.12	0.083	0.056	0.069	0.064	0.064	0.041	0.083	0.042	0.023	0.051
L-Histidine	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
L-Isoleucine	0.452	0.092	0.232	0.545	0.086	0.317	0.096	0.058	0.045	0.058	0.069	0.083	0.224	0.038	0.03	0.079
L-Kynurenine	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
L-Lactic acid	31.191	20.868	8.668	4.627	43.462	7.044	5.784	49.681	35.935	45.752	52.905	4.231	2.464	84.727	47.699	2.958
L-Leucine	0.697	0.09	0.359	0.681	0.102	0.406	0.115	0.053	0.073	0.051	0.091	0.082	0.301	0.03	0.031	0.074
L-Lysine	0.039	0.007	0.033	0.102	0.013	0.032	0.011	0.006	0.006	0.004	0.007	0.008	0.018	0.004	0.003	0.01
L-Malic acid	0.028	0.034	0.03	0.058	0.042	0.036	0.058	0.048	0.085	0.056	0.124	0.079	0.067	0.083	0.058	0.058
L-Methionine	0.408	0.075	0.041	0.484	0.099	0.344	0.1	0.054	0.048	0.048	0.061	0.074	0.143	0.045	0.034	0.082
L-Phenylalanine	0.652	0.126	0.327	0.762	0.111	0.353	0.125	0.068	0.08	0.09	0.095	0.081	0.282	0.061	0.06	0.074
L-Proline	0.856	0.59	0.572	0.705	0.768	0.999	0.737	0.581	0.299	0.516	0.584	0.512	0.637	0.595	0.539	0.59
L-Serine	0.013	0.007	0.008	0.014	0.006	0.014	0.007	0.005	0.004	0.005	0.006	0.007	0.007	0.004	0.003	0.006
L-Threonine	0.079	0.028	0.059	0.101	0.052	0.087	0.04	0.029	0.019	0.024	0.036	0.037	0.053	0.022	0.015	0.04
L-Tryptophan	0.083	0.027	0.063	0.097	0.031	0.067	0.031	0.016	0.011	0.028	0.026	0.023	0.046	0.024	0.053	0.025
L-Tyrosine	0.331	0.064	0.256	0.501	0.092	0.242	0.077	0.035	0.045	0.044	0.058	0.052	0.154	0.037	0.049	0.061
L-Valine	0.569	0.106	0.266	0.653	0.109	0.324	0.112	0.068	0.08	0.082	0.1	0.092	0.301	0.053	0.064	0.069
Maleic acid	0.185	0.24	0.358	0.183	0.187	0.227	0.218	0.263	0.241	0.204	0.392	0.207	0.156	0.184	0.223	0.262
Malonic acid	0.004	0.003	0.008	0.002	0.003	0.003	0.004	0.003	0.002	0.002	0.003	0.003	0.003	0.003	0.002	0.003
Melatonin	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Methylmalonic acid	0	0.001	0.001	0.001	0.001	N/F	0.001	0.001	0.001	N/F	N/F	0.001	0.001	N/F	N/F	N/F
Myo-inositol 1-phosphate	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
N-Acetylglutamic acid	0.12	0.09	0.139	0.154	0.157	0.161	0.124	0.106	0.06	0.06	0.075	0.122	0.143	0.123	0.092	0.147
N-Acetyl-L-aspartic acid	0.093	0.049	0.088	0.132	0.098	0.119	0.078	0.09	0.061	0.047	0.072	0.089	0.074	0.118	0.066	0.088
N-Acetylserotonin	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
NAD	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
NADH	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
NADP	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
NADPH	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
N-Formyl-L-methionine	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Niacinamide	0.015	0.008	0.989	0.045	0.105	0.018	0.006	0.01	0.054	0.039	0.007	0.009	0.01	0.038	0.078	0.008
Nicotinic acid	0.267	0.091	0.02	0.523	0.314	0.341	0.279	0.139	0.037	0.033	0.076	0.174	0.34	0.077	0.026	0.397
O-Acetylserine	1.019	1.299	0.53	1.322	1.879	1.334	1.571	1.084	1.602	1.313	1.199	2.051	1.151	1.999	2.869	1.567
O-Phosphoethanolamine	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Ornithine	0.008	0.002	0.002	0.009	0.003	0.002	0.002	0.002	0.002	0.001	0.001	0.002	0.003	0.002	0.002	0.002
Orotic acid	0.408	0.423	0.16	0.322	0.29	0.336	0.209	0.281	0.302	0.249	0.254	0.125	0.276	0.301	0.187	0.192
Oxalacetic acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Oxalic acid	0.026	0.023	0.026	0.021	0.023	0.034	0.026	0.023	0.02	0.02	0.022	0.02	0.025	0.019	0.021	0.026
Oxidized glutathione	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Oxoglutaric acid	0.022	0.015	0.002	0.013	0.013	0.023	0.017	0.028	0.005	0.006	0.017	0.009	0.023	0.015	0.003	0.03
Pantothenic acid	0.098	0.022	0.027	0.061	0.035	0.089	0.037	0.029	0.025	0.032	0.042	0.066	0.097	0.029	0.018	0.097
Phenylpyruvic acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Phosphoenolpyruvic acid	N/F	0	0	0.002	0.001	N/F	0.002	0	0	N/F	0	0	0.001	0	0	0.002
Phosphoserine	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Picolinic acid	0.27	0.087	0.016	0.533	0.319	0.341	0.282	0.137	0.034	0.028	0.073	0.174	0.346	0.075	0.022	0.403
Pyridoxal	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Pyridoxal 5'-phosphate	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Pyridoxine	0.03	0.056	0.015	0.023	0.015	0.036	0.027	0.057	0.019	0.075	0.053	0.073	0.055	0.086	0.055	0.043
Pyroglutamic acid	1.852	1.508	1.718	1.202	1.246	1.806	2.093	1.039	1.348	0.907	1.93	2.016	1.745	1.091	1.333	1.668
Pyrophosphate	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Pyruvic acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Quinaldic acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Quinolinic acid	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Riboflavin	0.013	N/F	0.005	0.012	0.004	0.021	N/F	N/F	N/F	0.005	0.003	0.003	0.005	0.003	N/F	0.006
Ribonic acid	0.002	0.008	0.005	0.009	0.008	0.01	0.011	0.005	0.003	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Sarcosine	0.033	0.018	0.029	0.006	0.009	0.024	0.01	0.014	0.016	0.022	0.053	0.042	0.027	0.017	0.028	0.008
Serotonin	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Succinic acid	0.013	0.008	0.02	0.009	0.005	0.008	0.006	0.015	0.405	0.064	0.036	0.018	0.028	0.188	0.104	0.029
Taurine	0.096	0.032	0.051	0.005	0.027	0.039	0.009	0.042	0.085	0.089	0.05	0.03	0.02	0.061	0.051	0.013
Thiamine	0.003	0	0.001	0.002	0.001	0.002	0.001	0.001	0.001	0.001	0.001	0.002	0.005	0	0	0.005
Thiamine monophosphate	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Thiamine pyrophosphate	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Thiosulfate	0.037	0.021	0.009	0.021	0.023	0.043	0.018	0.027	0.032	0.011	0.021	0.032	0.051	0.01	0.015	0.036
Threonic acid	0.001	0.001	0.003	0	0.001	0.001	0.001	0.001	0.004	0.002	0.003	0.001	0	0.001	0.002	0
Thymidine 5'-triphosphate	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Thymine	0.05	0.021	0.006	0.076	0.042	0.045	0.034	0.021	0.008	0.013	0.019	0.023	0.035	0.009	0.009	0.042
Tryptamine	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Tryptophol	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Uracil	0.215	0.058	0.052	0.777	0.247	0.227	0.155	0.082	0.038	0.028	0.094	0.132	0.191	0.032	0.015	0.2
Uric acid	0.011	0.006	0.009	0.018	0.009	0.009	0.006	0.008	0.02	0.009	0.028	0.014	0.011	0.006	0.008	0.007
Uridine	3.608	1.322	1.117	6.142	3.619	5.689	2.42	2.16	1.11	2.247	2.177	2.015	2.967	1.289	0.669	3.426
Uridine 5'-diphosphate	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Uridine 5'-monophosphate	0.001	0.001	0.025	0	0	0.001	0.002	0.001	0.002	0.002	0.003	0.002	0.003	0.007	0.002	0.003
Uridine diphosphategalactose	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Uridine triphosphate	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A
Xanthurenic acid	0.002	0.003	0	0.002	0.004	0.001	0.008	0.003	0.007	0.004	0.002	0.001	0.001	0.003	0.005	0.001
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	RT
2-Aminobenzoic acid	2.69
2-Hydroxyadipic acid	10.27
2-Hydroxybutyric acid	2.52
2-Ketobutyric acid	2.26
2-Methylglutaric acid	2.14
3,4-Dihydroxybenzeneacetic acid	7.4
3-Hydroxyanthranilic acid	5.44
3-Hydroxyglutaric acid	10.63
3-Indolebutyric acid	1.92
3-Indoleglyoxylic acid	3.03
4-Hydroxy-2-oxoglutaric acid	11.3
4-Hydroxy-L-glutamic acid	10.23
4-Hydroxyproline	8.99
5-Hydroxyindoleacetic acid	6.99
5-Hydroxy-L-tryptophan	9.07
5-Methyl-DL-Tryptophan	4.06
6-Phosphogluconic acid	12.63
Acetyl-CoA	9.44
Acetylcysteine	2.57
Adenine	3.33
Adenosine monophosphate	9.54
Adenosine triphosphate	11.96
ADP	10.99
AICAR	4.53
Betaine	4.51
Biotin	3.08
CDP	12.16
Choline	12.63
cis-Aconitic acid	12.28
Citramalic acid	10.13
Citric acid	13
Creatine	9.14
Creatinine	3.6
Cytidine monophosphate	11.05
Cytidine triphosphate	13.07
Cytosine	4.7
D-2-Hydroxyglutaric acid	10.44
Deoxyadenosine triphosphate	11.41
D-Erythrose 4-phosphate	11.04
Desaminotyrosine	2.84
D-Fructose	7.2
D-Galactose	8.71
D-Glucose	8.75
D-Glucuronic acid	10.35
D-Glycerate 3-phosphate	12.19
D-Mannose	8.04
D-Mannose 1-phosphate	11.46
D-Ribose 5-phosphate	11.13
D-Sedoheptulose 7-phosphate	11.43
dUMP	9.4
FAD	7.75
Flavin Mononucleotide	7.27
Fructose 1,6-bisphosphate	13.19
Fructose 6-phosphate	11.15
Fumaric acid	11.15
Galactose 1-phosphate	11.09
Galacturonic acid	10.6
Gamma Glutamylglutamic acid	12.24
Gamma-Glutamylcysteine	9.41
Glucaric acid	11.64
Gluconic acid	8.88
Glucose 1-phosphate	11.05
Glucose 6-phosphate	11.8
Glutaric acid	10.29
Glutathione	9.63
Glyceric acid	5.69
Glycerol 3-phosphate	10.41
Glycine	9.99
Guanine	6.07
Guanosine diphosphate	12.71
Guanosine diphosphate mannose	12.72
Guanosine monophosphate	11.75
Guanosine triphosphate	13.56
Homocysteine	7.12
Hydroxykynurenine	7.46
Hydroxypropanedioic acid	11.85
Indole	1.83
Indole-3-acetamide	2.03
Indole-3-carboxaldehyde	1.85
Indole-3-carboxylic acid	3.51
Indole-3-propionic acid	2.15
Indoleacetaldehyde	1.95
Indoleacetic acid	3.1
Indoleacrylic acid	2.6
Indolelactic acid	2.74
Indolepyruvate	2.24
Inosine	4.84
Inosinic acid	10.85
Isocitric acid	13.09
Itaconic acid	9.94
Ketoleucine	1.69
Kynurenic acid	1.86
L-Acetylcarnitine	4.3
L-Alanine	8.99
L-Arginine	15.7
L-Asparagine	9.68
L-Aspartic acid	10.08
L-Cystathionine	11.26
L-Cystine	10.6
L-Glutamic acid	9.56
L-Glutamine	9.61
L-Histidine	9.24
L-Isoleucine	4.83
L-Kynurenine	4.56
L-Lactic acid	3.38
L-Leucine	4.32
L-Lysine	15.2
L-Malic acid	11.2
L-Methionine	5.16
L-Phenylalanine	3.84
L-Proline	6.65
L-Serine	10
L-Threonine	8.7
L-Tryptophan	5.51
L-Tyrosine	7.31
L-Valine	5.99
Maleic acid	3.53
Malonic acid	10.36
Melatonin	1.65
Methylmalonic acid	9.27
Myo-inositol 1-phosphate	12.18
N-Acetylglutamic acid	9.85
N-Acetyl-L-aspartic acid	10.22
N-Acetylserotonin	1.91
NAD	9.7
NADH	9.12
NADP	11.96
NADPH	11.96
N-Formyl-L-methionine	2.1
Niacinamide	2.3
Nicotinic acid	2.45
O-Acetylserine	4.22
O-Phosphoethanolamine	11
Ornithine	14.34
Orotic acid	4.15
Oxalacetic acid	11.8
Oxalic acid	12.22
Oxidized glutathione	12.18
Oxoglutaric acid	10.8
Pantothenic acid	2.7
Phenylpyruvic acid	1.7
Phosphoenolpyruvic acid	12.54
Phosphoserine	11.63
Picolinic acid	2.81
Pyridoxal	2.5
Pyridoxal 5'-phosphate	9.6
Pyridoxine	2.64
Pyroglutamic acid	4.06
Pyrophosphate	10.12
Pyruvic acid	2.84
Quinaldic acid	2.05
Quinolinic acid	10.73
Riboflavin	2.8
Ribonic acid	7.59
Sarcosine	8.27
Serotonin	16.01
Succinic acid	10.38
Taurine	8.94
Thiamine	12.7
Thiamine monophosphate	9.61
Thiamine pyrophosphate	10.14
Thiosulfate	14.39
Threonic acid	7.26
Thymidine 5'-triphosphate	11.6
Thymine	2.3
Tryptamine	13.61
Tryptophol	1.84
Uracil	2.96
Uric acid	7.71
Uridine	3.78
Uridine 5'-diphosphate	11.78
Uridine 5'-monophosphate	10.47
Uridine diphosphategalactose	11.56
Uridine triphosphate	12.71
Xanthurenic acid	4.82
METABOLITES_END
#END