#METABOLOMICS WORKBENCH agoldman_20220711_074215 DATATRACK_ID:3336 STUDY_ID:ST002216 ANALYSIS_ID:AN003625 PROJECT_ID:PR001416
VERSION             	1
CREATED_ON             	July 13, 2022, 5:23 pm
#PROJECT
PR:PROJECT_TITLE                 	The microbiome-derived metabolite TMAO drives immune activation and boosts
PR:PROJECT_TITLE                 	response to immune checkpoint blockade in pancreatic cancer
PR:PROJECT_SUMMARY               	The composition of the gut microbiome controls innate and adaptive immunity and
PR:PROJECT_SUMMARY               	has emerged as a key regulator of tumor growth and the success of immune
PR:PROJECT_SUMMARY               	checkpoint blockade (ICB) therapy. However, the underlying mechanisms remain
PR:PROJECT_SUMMARY               	unclear. Pancreatic ductal adenocarcinoma (PDAC) tends to be refractory to
PR:PROJECT_SUMMARY               	therapy, including ICB. We found that the gut microbe-derived metabolite
PR:PROJECT_SUMMARY               	trimethylamine N-oxide (TMAO) enhances anti-tumor immunity to PDAC. Delivery of
PR:PROJECT_SUMMARY               	TMAO given intraperitoneally or via dietary choline supplement to PDAC-bearing
PR:PROJECT_SUMMARY               	mice reduces tumor growth and is associated with an immunostimulatory
PR:PROJECT_SUMMARY               	tumor-associated macrophage (TAM) phenotype and activated effector T cell
PR:PROJECT_SUMMARY               	response in the tumor microenvironment. Mechanistically, TMAO signals through
PR:PROJECT_SUMMARY               	potentiating type-I interferon (IFN) pathway and confers anti-tumor effects in a
PR:PROJECT_SUMMARY               	type-I IFN dependent manner. Notably, delivering TMAOprimed macrophages alone
PR:PROJECT_SUMMARY               	produced similar anti-tumor effects. Combining TMAO with ICB (anti-PD1 and/or
PR:PROJECT_SUMMARY               	anti-Tim3) significantly reduced tumor burden and improved survival beyond TMAO
PR:PROJECT_SUMMARY               	or ICB alone. Finally, the levels of trimethylamine (TMA)- producing bacteria
PR:PROJECT_SUMMARY               	and of CutC gene expression correlate with improved survivorship and response to
PR:PROJECT_SUMMARY               	anti-PD1 in cancer patients. Together, our study identifies the gut microbial
PR:PROJECT_SUMMARY               	metabolite TMAO as an important driver of anti-tumor immunity and lays the
PR:PROJECT_SUMMARY               	groundwork for new therapeutic strategies.
PR:INSTITUTE                     	The Wistar Institute
PR:LAST_NAME                     	Shinde
PR:FIRST_NAME                    	Rahul
PR:ADDRESS                       	3601 Spruce St, Philadelphia, PA 19104
PR:EMAIL                         	rshinde@wistar.org
PR:PHONE                         	215-898-3717
#STUDY
ST:STUDY_TITLE                   	Non-targeted metabolomics screen comparing metabolite profiles of serum from
ST:STUDY_TITLE                   	PDAC-bearing mice that received metronidazole using high-resolution,
ST:STUDY_TITLE                   	high-performance LC-MS/MS analysis.
ST:STUDY_SUMMARY                 	The composition of the gut microbiome controls innate and adaptive immunity and
ST:STUDY_SUMMARY                 	has emerged as a key regulator of tumor growth and the success of immune
ST:STUDY_SUMMARY                 	checkpoint blockade (ICB) therapy. However, the underlying mechanisms remain
ST:STUDY_SUMMARY                 	unclear. Pancreatic ductal adenocarcinoma (PDAC) tends to be refractory to
ST:STUDY_SUMMARY                 	therapy, including ICB. We found that the gut microbe-derived metabolite
ST:STUDY_SUMMARY                 	trimethylamine N-oxide (TMAO) enhances anti-tumor immunity to PDAC. Delivery of
ST:STUDY_SUMMARY                 	TMAO given intraperitoneally or via dietary choline supplement to PDAC-bearing
ST:STUDY_SUMMARY                 	mice reduces tumor growth and is associated with an immunostimulatory
ST:STUDY_SUMMARY                 	tumor-associated macrophage (TAM) phenotype and activated effector T cell
ST:STUDY_SUMMARY                 	response in the tumor microenvironment. Mechanistically, TMAO signals through
ST:STUDY_SUMMARY                 	potentiating type-I interferon (IFN) pathway and confers anti-tumor effects in a
ST:STUDY_SUMMARY                 	type-I IFN dependent manner. Notably, delivering TMAOprimed macrophages alone
ST:STUDY_SUMMARY                 	produced similar anti-tumor effects. Combining TMAO with ICB (anti-PD1 and/or
ST:STUDY_SUMMARY                 	anti-Tim3) significantly reduced tumor burden and improved survival beyond TMAO
ST:STUDY_SUMMARY                 	or ICB alone. Finally, the levels of trimethylamine (TMA)- producing bacteria
ST:STUDY_SUMMARY                 	and of CutC gene expression correlate with improved survivorship and response to
ST:STUDY_SUMMARY                 	anti-PD1 in cancer patients. Together, our study identifies the gut microbial
ST:STUDY_SUMMARY                 	metabolite TMAO as an important driver of anti-tumor immunity and lays the
ST:STUDY_SUMMARY                 	groundwork for new therapeutic strategies.
ST:INSTITUTE                     	The Wistar Institute
ST:LAST_NAME                     	Shinde
ST:FIRST_NAME                    	Rahul
ST:ADDRESS                       	3601 Spruce St, Philadelphia, PA 19104
ST:EMAIL                         	rshinde@wistar.org
ST:PHONE                         	215-898-3717
#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           	-	QC-2	Treatment:n/a	RAW_FILE_NAME=QC-2.raw
SUBJECT_SAMPLE_FACTORS           	-	QC-3	Treatment:n/a	RAW_FILE_NAME=QC-3.raw
SUBJECT_SAMPLE_FACTORS           	-	QC-4	Treatment:n/a	RAW_FILE_NAME=QC-4.raw
SUBJECT_SAMPLE_FACTORS           	-	QC-5	Treatment:n/a	RAW_FILE_NAME=QC-5.raw
SUBJECT_SAMPLE_FACTORS           	-	QC-6	Treatment:n/a	RAW_FILE_NAME=QC-6.raw
SUBJECT_SAMPLE_FACTORS           	-	Control PDAC 1	Treatment:Control	RAW_FILE_NAME=PDAC_Ctrl_1.raw
SUBJECT_SAMPLE_FACTORS           	-	Control PDAC 2	Treatment:Control	RAW_FILE_NAME=PDAC_Ctrl_2.raw
SUBJECT_SAMPLE_FACTORS           	-	Control PDAC 3	Treatment:Control	RAW_FILE_NAME=PDAC_Ctrl_3.raw
SUBJECT_SAMPLE_FACTORS           	-	Control PDAC 4	Treatment:Control	RAW_FILE_NAME=PDAC_Ctrl_4.raw
SUBJECT_SAMPLE_FACTORS           	-	Control PDAC 5	Treatment:Control	RAW_FILE_NAME=PDAC_Ctrl_5.raw
SUBJECT_SAMPLE_FACTORS           	-	Control PDAC 6	Treatment:Control	RAW_FILE_NAME=PDAC_Ctrl_6.raw
SUBJECT_SAMPLE_FACTORS           	-	Control PDAC 7	Treatment:Control	RAW_FILE_NAME=PDAC_Ctrl_7.raw
SUBJECT_SAMPLE_FACTORS           	-	Control PDAC 8	Treatment:Control	RAW_FILE_NAME=PDAC_Ctrl_8.raw
SUBJECT_SAMPLE_FACTORS           	-	Metronidazole PDAC 1	Treatment:Metronidazole	RAW_FILE_NAME=PDAC_Metro_1.raw
SUBJECT_SAMPLE_FACTORS           	-	Metronidazole PDAC 2	Treatment:Metronidazole	RAW_FILE_NAME=PDAC_Metro_2.raw
SUBJECT_SAMPLE_FACTORS           	-	Metronidazole PDAC 3	Treatment:Metronidazole	RAW_FILE_NAME=PDAC_Metro_3.raw
SUBJECT_SAMPLE_FACTORS           	-	Metronidazole PDAC 4	Treatment:Metronidazole	RAW_FILE_NAME=PDAC_Metro_4.raw
SUBJECT_SAMPLE_FACTORS           	-	Metronidazole PDAC 5	Treatment:Metronidazole	RAW_FILE_NAME=PDAC_Metro_5.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Three weeks after treatment, mice were euthanized for the assessment of serum
CO:COLLECTION_SUMMARY            	for non-targeted metabolomics screen by LC-MS/MS analysis.
CO:SAMPLE_TYPE                   	Blood (serum)
#TREATMENT
TR:TREATMENT_SUMMARY             	C57BL6/J (B6) mice received orthotopic tumor implant of 1.5 X 10^5 PDAC cells
TR:TREATMENT_SUMMARY             	into the pancreas and metronidazole antibiotic (Cayman Chemical Company, 900249)
TR:TREATMENT_SUMMARY             	treatment in drinking water at 1mg/ml.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Briefly, polar metabolites were extracted from serum samples with 10 times
SP:SAMPLEPREP_SUMMARY            	volume of ice-cold 80% methanol. Deproteinated supernatants were stored at -80
SP:SAMPLEPREP_SUMMARY            	°C prior to analysis. A quality control (QC) sample was generated by pooling
SP:SAMPLEPREP_SUMMARY            	equal volumes of all samples immediately before LC-MS analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Hydrophilic interaction liquid chromatography (HILIC) was performed at 0.2
CH:CHROMATOGRAPHY_SUMMARY        	ml/min on a ZIC-pHILIC column (2.1 mm × 150 mm, EMD Millipore) at 45 °C.
CH:CHROMATOGRAPHY_SUMMARY        	Solvent A was 20 mM ammonium carbonate, 0.1% ammonium hydroxide, pH 9.2, and
CH:CHROMATOGRAPHY_SUMMARY        	solvent B was acetonitrile. The gradient was 85% B for 2 min, 85% B to 20% B
CH:CHROMATOGRAPHY_SUMMARY        	over 15 min, 20% B to 85% B over 0.1 min, and 85% B for 8.9 min. The autosampler
CH:CHROMATOGRAPHY_SUMMARY        	was held at 4 °C. For each analysis, 4 µl of sample was injected.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	SeQuant ZIC-HILIC (150 x 2.1mm, 5um)
#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                   	The following parameters were used for the MS analysis: sheath gas flow rate,
MS:MS_COMMENTS                   	40; auxiliary gas flow rate, 10; sweep gas flow rate, 2; auxiliary gas heater
MS:MS_COMMENTS                   	temperature, 350 °C; spray voltage, 3.5 kV for positive mode and 3.2 kV for
MS:MS_COMMENTS                   	negative mode; capillary temperature, 325 °C; and funnel RF level, 40. All
MS:MS_COMMENTS                   	samples were analyzed by full MS with polarity switching. The QC sample was
MS:MS_COMMENTS                   	analyzed at the start of the sample sequence and after every 3-4 samples. The QC
MS:MS_COMMENTS                   	sample was also analyzed by data-dependent MS/MS with separate runs for positive
MS:MS_COMMENTS                   	and negative ion modes. Full MS scans were acquired at 120,000 resolution with a
MS:MS_COMMENTS                   	scan range of 65-975 m/z. Data-dependent MS/MS scans were acquired for the top
MS:MS_COMMENTS                   	10 highest intensity ions at 15,000 resolution with an isolation width of 1.0
MS:MS_COMMENTS                   	m/z and stepped normalized collision energy of 20-40-60. Data analysis was
MS:MS_COMMENTS                   	performed using Compound Discoverer 3.1 (ThermoFisher Scientific) with separate
MS:MS_COMMENTS                   	analyses for positive and negative polarities. Retention time alignment used the
MS:MS_COMMENTS                   	adaptative curve model with 0.3 min maximum shift, 5 ppm mass tolerance, and 3
MS:MS_COMMENTS                   	S/N threshold. Peak detection required less than 5 ppm mass error for extracted
MS:MS_COMMENTS                   	ion chromatograms with a 100,000 minimum peak intensity. [M+H]+1 and [M-H]-1
MS:MS_COMMENTS                   	adducts were considered. Peaks were required to have a width at half height less
MS:MS_COMMENTS                   	than 1.0 min and a minimum of 5 scans. Components that had only a monoisotopic
MS:MS_COMMENTS                   	peak and no further isotopes were discarded. The maximum element count for
MS:MS_COMMENTS                   	isotope pattern modeling was C90H190N10O20P3S5. Compounds were grouped across
MS:MS_COMMENTS                   	samples with 5 ppm mass error and 0.2 min retention time shift. Peaks not
MS:MS_COMMENTS                   	detected initially in a given sample were determined using the fill gaps
MS:MS_COMMENTS                   	algorithm with 5 ppm mass error and 1.5 S/N threshold with real peak detection.
MS:MS_COMMENTS                   	The gap function uses a priority system to determine missing values: 1) matching
MS:MS_COMMENTS                   	detected ions based on expected m/z and retention time regardless of adduct
MS:MS_COMMENTS                   	assignment, 2) re-detecting peaks at lower thresholds, 3) simulating peaks based
MS:MS_COMMENTS                   	on expected m/z, and 4) imputing spectrum noise based on detection limit values.
MS:MS_COMMENTS                   	Compound quantifications were corrected for instrument drift by QC areas using
MS:MS_COMMENTS                   	the cubic spline regression model. Each compound was required to be detected in
MS:MS_COMMENTS                   	all QC runs with an RSD less than 40%. Metabolites were identified by accurate
MS:MS_COMMENTS                   	mass (5 ppm mass error) and retention time (0.3 min shift) using a database
MS:MS_COMMENTS                   	generated from pure standards or by accurate mass and MS2 spectra using the
MS:MS_COMMENTS                   	mzCloud spectral database (mzCloud.org), specifically the ‘Endogenous
MS:MS_COMMENTS                   	Metabolites’ and ‘Steroids/Vitamins/Hormones’ compound classes, and
MS:MS_COMMENTS                   	selecting the best matches with HighChem HighRes identity search match factors
MS:MS_COMMENTS                   	of 50 or greater. Results were manually processed to remove entries with
MS:MS_COMMENTS                   	apparent peak mis-integrations and correct commonly misannotated metabolites.
MS:MS_COMMENTS                   	Positive and negative data sets of identified compounds were merged, and the
MS:MS_COMMENTS                   	preferred polarity was selected for compounds identified in both polarities. For
MS:MS_COMMENTS                   	compounds identified multiple times at different retention times, a single entry
MS:MS_COMMENTS                   	was selected with priority given to standards database matches followed by
MS:MS_COMMENTS                   	greater mzCloud match factors and peak areas.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Normalized Peak Area
MS_METABOLITE_DATA_START
Samples	QC-2	QC-3	QC-4	QC-5	QC-6	Control PDAC 1	Control PDAC 2	Control PDAC 3	Control PDAC 4	Control PDAC 5	Control PDAC 6	Control PDAC 7	Control PDAC 8	Metronidazole PDAC 1	Metronidazole PDAC 2	Metronidazole PDAC 3	Metronidazole PDAC 4	Metronidazole PDAC 5
Factors	Treatment:n/a	Treatment:n/a	Treatment:n/a	Treatment:n/a	Treatment:n/a	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Metronidazole	Treatment:Metronidazole	Treatment:Metronidazole	Treatment:Metronidazole	Treatment:Metronidazole
(1'S,2'S)-3',11'-dihydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0Â?,â·]dodecan]-5'-en-4'-one	4.45E+07	4.54E+07	4.61E+07	4.48E+07	4.49E+07	4.50E+07	4.59E+07	5.33E+07	4.35E+07	2.84E+07	2.77E+07	9.22E+07	5.78E+07	3.88E+07	4.39E+07	4.41E+07	5.06E+07	3.00E+07
1,5-Anhydro-D-glucitol	3.10E+08	3.17E+08	3.26E+08	3.11E+08	3.14E+08	2.29E+08	2.07E+08	2.83E+08	2.62E+08	1.98E+08	2.72E+08	1.90E+08	1.79E+08	3.08E+08	2.57E+08	2.77E+08	3.14E+08	2.31E+08
11,12-Epoxy-(5Z,8Z,11Z)-icosatrienoic acid	1.49E+08	1.64E+08	1.63E+08	1.77E+08	1.42E+08	5.05E+07	9.42E+07	1.69E+08	1.19E+08	1.06E+08	9.04E+07	4.06E+07	5.23E+07	1.72E+08	8.58E+07	1.12E+08	7.82E+07	1.28E+08
16(R)-HETE	2.69E+07	2.92E+07	2.56E+07	2.64E+07	2.83E+07	3.43E+06	2.94E+07	5.77E+07	1.66E+07	1.10E+07	8.12E+06	3.14E+06	3.65E+06	2.84E+07	9.46E+06	1.16E+07	5.68E+06	2.82E+07
16-Hydroxyhexadecanoic acid	8.02E+08	8.20E+08	8.24E+08	8.19E+08	8.03E+08	5.81E+08	7.67E+08	1.36E+09	7.33E+08	9.04E+08	4.91E+08	5.62E+08	3.31E+08	1.39E+09	5.20E+08	8.71E+08	5.61E+08	7.19E+08
1-Methylhistamine	2.05E+07	1.89E+07	2.04E+07	1.85E+07	2.07E+07	4.75E+06	2.69E+07	4.07E+07	5.22E+07	3.24E+07	6.13E+07	6.66E+06	6.11E+06	4.97E+07	4.09E+07	5.24E+07	3.49E+07	5.22E+07
1-Methylhistidine	7.91E+08	7.82E+08	7.30E+08	8.43E+08	7.61E+08	4.37E+08	7.80E+08	6.51E+08	5.16E+08	8.64E+08	6.07E+08	5.41E+08	7.19E+08	3.78E+08	6.55E+08	8.57E+08	6.19E+08	6.89E+08
1-Methylnicotinamide	1.32E+07	1.37E+07	1.23E+07	1.34E+07	1.33E+07	1.32E+07	1.44E+07	1.17E+07	1.04E+07	1.13E+07	1.01E+07	1.46E+07	1.91E+07	1.23E+07	1.19E+07	7.84E+06	5.28E+06	7.42E+06
1-Nitrosopiperidine (NPIP)	4.88E+07	4.92E+07	4.07E+07	4.11E+07	5.14E+07	3.89E+07	4.50E+07	2.66E+07	3.24E+07	2.77E+07	3.89E+07	3.60E+07	3.04E+07	3.54E+07	4.28E+07	3.80E+07	3.86E+07	2.74E+07
2,4-Dihydroxybenzoic acid	1.21E+07	1.81E+07	1.73E+07	1.39E+07	1.46E+07	6.40E+06	5.77E+06	4.54E+06	1.20E+07	1.07E+07	1.28E+07	3.98E+06	6.16E+05	4.04E+06	1.40E+06	3.99E+06	1.67E+06	3.45E+06
2'-Deoxycytidine	5.42E+06	5.89E+06	3.73E+06	5.35E+06	5.64E+06	3.28E+06	4.05E+06	3.51E+06	4.61E+06	3.25E+06	5.04E+06	4.38E+06	8.26E+06	5.65E+06	4.95E+06	4.82E+06	4.23E+06	3.90E+06
2-Hydroxy-3-methylbutyric acid	1.18E+07	1.03E+07	1.29E+07	1.18E+07	1.11E+07	8.37E+06	7.62E+06	9.24E+06	5.73E+06	1.02E+07	8.89E+06	9.49E+06	2.25E+07	1.35E+07	1.01E+07	1.36E+07	1.33E+07	1.00E+07
2-Hydroxycinnamic acid	1.70E+09	1.54E+09	1.70E+09	1.70E+09	1.62E+09	9.78E+08	1.17E+09	8.82E+08	1.25E+09	1.83E+09	1.97E+09	1.29E+09	9.49E+08	2.22E+09	1.87E+09	2.16E+09	2.10E+09	2.10E+09
2-Oxindole	1.50E+08	1.51E+08	1.47E+08	1.51E+08	1.49E+08	7.51E+07	2.69E+07	9.89E+07	5.41E+07	9.65E+07	1.11E+08	5.38E+07	5.02E+07	1.65E+06	1.38E+06	1.60E+06	5.95E+06	1.65E+06
2-Phenylglycine	5.12E+06	5.16E+06	4.37E+06	4.73E+06	5.23E+06	9.15E+06	8.82E+06	2.59E+06	3.05E+06	6.25E+06	9.55E+06	6.55E+06	4.33E+06	1.11E+07	1.05E+07	1.17E+07	6.93E+06	1.03E+07
3,3-Dimethylglutaric acid	4.00E+07	4.37E+07	3.74E+07	4.03E+07	4.14E+07	3.23E+07	5.85E+07	2.28E+07	5.36E+07	3.30E+07	4.16E+07	5.12E+07	4.97E+07	5.36E+07	5.88E+07	4.01E+07	4.66E+07	4.21E+07
3-Coumaric acid	8.25E+06	8.69E+06	6.23E+06	8.79E+06	8.21E+06	9.01E+05	1.08E+06	9.37E+05	2.97E+06	1.37E+06	5.51E+06	1.32E+06	1.25E+06	7.54E+06	5.69E+06	6.82E+06	3.98E+06	9.93E+06
3-Furoic acid	9.06E+07	7.95E+07	7.11E+07	8.01E+07	8.94E+07	6.50E+07	6.19E+07	7.30E+07	7.31E+07	9.09E+07	6.48E+07	6.58E+07	4.12E+07	1.14E+08	9.39E+07	8.25E+07	5.87E+07	1.09E+08
3-Hydroxyanthranilic acid	1.41E+07	1.15E+07	1.33E+07	1.36E+07	1.31E+07	7.24E+06	9.44E+06	8.31E+06	5.44E+06	2.33E+07	3.19E+07	2.01E+07	1.47E+07	6.05E+06	1.49E+07	4.17E+06	2.93E+06	5.17E+06
3-Hydroxybutyric acid	1.28E+09	1.24E+09	1.20E+09	1.33E+09	1.23E+09	1.39E+09	3.16E+09	8.57E+08	1.62E+09	1.17E+09	1.30E+09	2.24E+09	2.11E+09	8.03E+08	1.37E+09	5.28E+08	8.27E+08	1.68E+09
3-Indoxyl sulphate	1.02E+09	9.60E+08	9.86E+08	1.03E+09	9.81E+08	5.33E+08	2.42E+08	6.84E+08	4.74E+08	7.90E+08	8.36E+08	4.19E+08	4.65E+08	5.63E+06	3.58E+06	6.24E+06	4.90E+07	4.40E+06
3-methylphenylacetic acid	1.87E+07	2.25E+07	1.84E+07	2.02E+07	1.98E+07	1.20E+07	6.14E+06	8.26E+06	1.50E+07	1.17E+07	1.23E+07	1.70E+07	1.70E+06	1.54E+06	1.09E+06	1.11E+06	1.33E+06	1.01E+06
3-Phosphoglyceric acid	2.12E+06	1.73E+06	1.68E+06	1.68E+06	2.17E+06	5.44E+05	6.28E+06	1.16E+07	4.64E+06	1.74E+06	8.52E+05	4.21E+05	4.04E+05	3.21E+06	2.53E+06	7.43E+05	1.25E+06	3.34E+06
3-Ureidopropionic acid	3.19E+08	3.43E+08	3.38E+08	3.29E+08	3.26E+08	4.23E+08	5.79E+08	4.01E+08	2.30E+08	5.34E+08	5.42E+08	1.23E+09	2.35E+08	1.72E+08	4.42E+08	3.38E+08	4.94E+08	2.83E+08
4-Hydroxybenzaldehyde	1.05E+08	1.07E+08	1.07E+08	1.01E+08	1.08E+08	5.23E+07	6.72E+07	4.76E+07	7.12E+07	1.01E+08	1.22E+08	7.52E+07	5.21E+07	1.20E+08	1.13E+08	1.21E+08	1.18E+08	1.19E+08
4-Hydroxybutyric acid (GHB)	2.77E+08	2.96E+08	2.88E+08	2.11E+08	3.18E+08	2.02E+08	4.17E+08	2.20E+08	2.20E+08	2.87E+08	2.65E+08	4.60E+08	7.50E+08	2.77E+08	3.89E+08	3.33E+08	4.95E+08	3.41E+08
4-Hydroxyproline	4.46E+08	4.16E+08	5.09E+08	4.19E+08	4.47E+08	6.45E+08	4.16E+08	3.53E+08	4.90E+08	5.79E+08	5.06E+08	6.49E+08	3.14E+08	3.72E+08	7.01E+08	7.63E+08	3.43E+08	5.33E+08
4-Methylphenol	7.14E+06	7.59E+06	6.91E+06	6.64E+06	7.59E+06	4.43E+06	4.14E+06	2.52E+06	3.19E+06	4.84E+06	9.49E+06	5.33E+06	2.77E+06	5.72E+06	7.36E+06	1.09E+07	1.01E+07	8.81E+06
5,5-Dimethylhydantoin	8.00E+07	7.49E+07	7.95E+07	7.43E+07	8.01E+07	8.98E+07	9.28E+07	7.25E+07	8.48E+07	7.02E+07	8.54E+07	8.94E+07	9.79E+07	5.85E+07	6.46E+07	7.16E+07	7.07E+07	5.13E+07
5-Hydroxyindole-3-acetic acid	1.08E+08	1.15E+08	1.17E+08	1.09E+08	1.11E+08	2.01E+08	2.24E+08	1.03E+08	1.06E+08	2.82E+08	2.25E+08	1.53E+08	9.38E+07	1.37E+08	1.61E+08	1.53E+08	2.05E+08	2.74E+08
6-Methylquinoline	9.28E+07	1.07E+08	1.09E+08	9.68E+07	9.85E+07	8.94E+07	9.96E+07	8.19E+07	1.10E+08	6.21E+07	1.06E+08	8.80E+07	5.36E+07	1.30E+08	1.38E+08	1.36E+08	1.06E+08	1.29E+08
7-Methylguanine	2.40E+07	2.36E+07	2.28E+07	2.33E+07	2.41E+07	2.08E+07	2.39E+07	2.04E+07	2.04E+07	3.33E+07	2.98E+07	2.60E+07	2.94E+07	1.93E+07	2.51E+07	2.16E+07	2.58E+07	2.34E+07
8,11,14-Eicosatrienoic acid	1.46E+08	1.47E+08	1.64E+08	1.55E+08	1.43E+08	4.67E+07	5.01E+07	6.56E+07	5.85E+07	6.94E+07	5.22E+07	4.83E+07	3.97E+07	9.82E+07	5.14E+07	5.87E+07	4.93E+07	5.39E+07
8-Hydroxyquinoline	1.96E+08	2.01E+08	2.04E+08	1.88E+08	2.02E+08	1.48E+08	1.74E+08	1.54E+08	2.22E+08	1.37E+08	2.11E+08	1.49E+08	1.09E+08	2.38E+08	2.51E+08	2.76E+08	2.03E+08	2.83E+08
Acrylic acid	2.55E+08	1.58E+08	2.43E+08	1.94E+08	2.36E+08	2.08E+08	2.49E+08	1.41E+08	2.24E+08	2.21E+08	3.03E+08	2.05E+08	1.98E+08	1.97E+08	3.09E+08	2.45E+08	3.75E+08	7.23E+07
Adenine	3.41E+08	3.47E+08	3.38E+08	3.19E+08	3.55E+08	2.47E+07	6.10E+08	2.75E+08	6.40E+08	2.93E+08	1.12E+09	6.92E+06	3.85E+07	6.88E+08	2.58E+08	8.18E+08	4.68E+08	9.14E+08
Adenosine	1.71E+09	1.84E+09	1.73E+09	1.70E+09	1.77E+09	1.49E+08	2.98E+09	1.26E+09	3.19E+09	1.45E+09	5.35E+09	1.81E+07	1.90E+08	3.22E+09	1.30E+09	4.15E+09	2.15E+09	4.54E+09
Adenosine monophosphate	1.05E+07	1.03E+07	9.26E+06	9.27E+06	1.09E+07	4.03E+05	3.79E+07	3.80E+06	5.99E+07	5.14E+05	6.00E+07	4.56E+05	4.46E+05	1.27E+06	1.59E+06	1.19E+07	3.95E+06	1.15E+08
Adrenic acid	4.55E+07	2.97E+07	2.95E+07	2.71E+07	4.56E+07	1.46E+07	1.70E+07	2.53E+07	1.49E+07	3.19E+07	2.06E+07	1.95E+07	2.69E+07	3.32E+07	1.59E+07	1.39E+07	1.92E+07	2.38E+07
Allantoin	1.71E+08	1.68E+08	1.67E+08	1.70E+08	1.70E+08	1.41E+08	1.46E+08	1.13E+08	1.32E+08	1.92E+08	2.91E+08	1.56E+08	2.16E+08	1.15E+08	1.96E+08	2.01E+08	1.43E+08	1.49E+08
Aminoadipic acid	7.18E+07	7.65E+07	6.76E+07	6.72E+07	7.65E+07	6.95E+07	9.58E+07	9.11E+07	8.07E+07	7.24E+07	9.18E+07	1.12E+08	5.06E+07	1.04E+08	9.14E+07	1.20E+08	8.70E+07	1.34E+08
Arachidonic acid	1.16E+09	1.20E+09	1.11E+09	1.24E+09	1.14E+09	2.17E+08	3.05E+08	3.15E+08	3.24E+08	3.36E+08	2.56E+08	2.54E+08	2.26E+08	4.61E+08	2.83E+08	2.92E+08	2.53E+08	3.53E+08
Argininosuccinic acid	1.15E+07	1.14E+07	8.85E+06	1.00E+07	1.18E+07	8.15E+06	1.50E+07	9.41E+06	7.90E+06	1.34E+07	1.51E+07	9.45E+06	4.82E+06	1.64E+07	1.50E+07	1.11E+07	9.40E+06	1.50E+07
Ascorbic acid	9.78E+08	9.71E+08	8.98E+08	9.73E+08	9.79E+08	1.60E+09	1.58E+09	4.32E+05	4.51E+05	9.79E+08	1.42E+09	1.90E+09	1.85E+09	1.32E+09	1.01E+09	1.68E+09	1.62E+09	9.46E+08
Betaine	1.44E+10	1.48E+10	1.42E+10	1.45E+10	1.46E+10	8.22E+09	6.80E+09	6.58E+09	9.87E+09	8.81E+09	9.40E+09	9.73E+09	1.25E+10	1.63E+10	1.72E+10	1.45E+10	1.19E+10	9.80E+09
Carnosine	3.68E+07	4.30E+07	4.27E+07	4.15E+07	3.74E+07	2.23E+07	2.88E+07	2.86E+07	5.43E+07	5.69E+07	3.53E+07	3.59E+07	2.59E+07	2.28E+07	2.21E+07	2.09E+07	1.30E+07	2.63E+07
Cholic acid	4.60E+07	4.35E+07	3.61E+07	4.08E+07	4.60E+07	8.30E+06	6.24E+06	1.37E+07	8.81E+06	3.17E+07	2.67E+07	4.80E+06	9.08E+05	3.99E+07	2.77E+07	5.08E+07	1.00E+07	2.54E+06
Choline	3.62E+09	3.69E+09	3.58E+09	3.78E+09	3.58E+09	1.70E+09	2.30E+09	1.88E+09	1.82E+09	1.28E+09	1.71E+09	1.66E+09	1.75E+09	1.60E+09	1.77E+09	1.67E+09	1.84E+09	1.53E+09
cis-Aconitic acid	1.03E+08	9.93E+07	9.79E+07	9.60E+07	1.04E+08	8.09E+07	7.71E+07	1.13E+08	1.03E+08	1.11E+08	9.69E+07	7.65E+07	5.19E+07	1.35E+08	1.16E+08	1.21E+08	8.30E+07	1.47E+08
Citric acid	1.37E+09	1.37E+09	1.16E+09	1.24E+09	1.42E+09	1.13E+09	1.03E+09	1.11E+09	1.28E+09	1.45E+09	1.06E+09	1.10E+09	7.28E+08	1.94E+09	1.33E+09	1.27E+09	9.31E+08	1.67E+09
Citrulline	3.50E+09	3.64E+09	3.39E+09	3.44E+09	3.59E+09	2.55E+09	3.16E+09	2.98E+09	3.02E+09	3.12E+09	3.38E+09	3.19E+09	2.37E+09	3.65E+09	3.49E+09	3.88E+09	3.19E+09	3.46E+09
Coumarin	3.74E+07	3.76E+07	3.54E+07	3.83E+07	3.71E+07	1.74E+07	2.39E+07	1.80E+07	2.90E+07	3.47E+07	2.97E+07	2.56E+07	1.97E+07	4.26E+07	3.58E+07	4.43E+07	4.08E+07	4.44E+07
Creatine	1.60E+10	1.63E+10	1.72E+10	1.64E+10	1.60E+10	1.28E+10	2.56E+10	1.78E+10	1.58E+10	1.60E+10	1.63E+10	1.65E+10	1.86E+10	2.43E+10	2.03E+10	1.97E+10	1.75E+10	1.74E+10
Creatinine	2.21E+09	1.76E+09	2.12E+09	2.06E+09	2.06E+09	2.11E+09	2.21E+09	1.70E+09	1.99E+09	1.97E+09	2.02E+09	2.59E+09	1.32E+09	2.04E+09	2.30E+09	2.43E+09	2.10E+09	2.35E+09
Crotonic acid	1.02E+07	1.06E+07	1.12E+07	1.04E+07	1.04E+07	8.12E+06	7.02E+06	1.10E+07	1.14E+07	1.11E+07	9.63E+06	8.61E+06	4.57E+06	1.70E+07	1.24E+07	1.35E+07	8.36E+06	1.43E+07
Cystathionine	4.50E+06	4.65E+06	3.93E+06	4.20E+06	4.67E+06	3.29E+06	2.88E+06	2.84E+06	4.54E+06	3.36E+06	3.19E+06	4.41E+06	3.78E+06	3.59E+06	3.08E+06	3.36E+06	2.49E+06	3.15E+06
Cytidine	1.44E+08	1.35E+08	1.24E+08	1.31E+08	1.46E+08	1.13E+08	1.54E+08	1.47E+08	1.24E+08	1.28E+08	1.36E+08	1.54E+08	1.78E+08	1.61E+08	1.49E+08	1.04E+08	1.32E+08	1.18E+08
D-(-)-Mannitol	2.41E+07	2.34E+07	2.45E+07	2.29E+07	2.43E+07	1.81E+07	2.95E+07	1.87E+07	1.91E+07	1.58E+07	2.12E+07	1.65E+07	1.31E+07	1.86E+07	1.88E+07	2.12E+07	1.62E+07	1.91E+07
D-(-)-Quinic acid	2.20E+06	2.15E+06	2.29E+06	2.19E+06	2.19E+06	4.62E+05	3.48E+05	1.28E+06	5.96E+05	2.83E+05	7.40E+05	6.47E+05	3.37E+05	6.12E+06	4.53E+06	1.02E+07	3.94E+06	6.76E+06
D-(+)-Pipecolinic acid	1.82E+09	1.95E+09	1.79E+09	1.80E+09	1.88E+09	1.69E+09	2.05E+09	1.38E+09	1.62E+09	1.83E+09	1.85E+09	1.76E+09	1.88E+09	1.82E+09	2.03E+09	1.84E+09	1.84E+09	1.55E+09
D-2-Hydroxyglutaric acid	1.03E+08	9.67E+07	1.02E+08	1.03E+08	9.96E+07	7.22E+07	8.15E+07	9.03E+07	8.90E+07	8.10E+07	7.89E+07	1.01E+08	6.54E+07	1.22E+08	9.18E+07	1.23E+08	8.90E+07	9.26E+07
Deoxyuridine	4.99E+06	4.75E+06	4.67E+06	4.93E+06	4.92E+06	8.82E+06	1.02E+07	7.96E+06	4.88E+06	5.15E+06	8.69E+06	2.62E+06	1.19E+07	3.86E+06	5.96E+06	5.08E+06	5.08E+06	4.63E+06
D-Erythro-sphingosine 1-phosphate	1.54E+07	1.53E+07	1.51E+07	1.56E+07	1.53E+07	1.97E+07	2.36E+07	2.51E+07	2.11E+07	2.45E+07	1.62E+07	1.90E+07	2.22E+07	2.13E+07	1.13E+07	8.24E+06	2.35E+07	2.01E+07
D-Fructose	2.75E+07	2.76E+07	2.85E+07	2.52E+07	2.86E+07	2.63E+07	2.92E+07	3.06E+07	2.14E+07	2.10E+07	3.87E+07	2.49E+07	6.92E+06	5.03E+07	5.00E+07	7.23E+07	4.48E+07	4.22E+07
D-Glucose/D-Galactose	4.72E+08	6.51E+08	5.07E+08	4.01E+08	5.89E+08	4.84E+08	6.27E+08	2.52E+08	3.25E+08	5.95E+08	5.04E+08	4.99E+08	3.76E+08	4.52E+08	6.77E+08	5.10E+08	5.85E+08	5.00E+08
D-Glyceraldehyde 3-phosphate	6.53E+06	5.85E+06	5.20E+06	5.28E+06	6.87E+06	3.28E+06	2.55E+07	5.63E+06	1.07E+07	5.39E+06	1.09E+07	2.03E+06	5.93E+06	1.70E+07	1.29E+07	1.74E+07	1.19E+07	1.33E+07
Diaminopimelic acid	1.28E+07	1.48E+07	1.25E+07	1.26E+07	1.38E+07	1.15E+07	1.47E+07	1.42E+07	1.59E+07	1.34E+07	1.58E+07	1.68E+07	2.04E+07	1.31E+07	1.57E+07	2.07E+07	1.35E+07	1.45E+07
Dimethylglycine	1.16E+09	1.27E+09	1.02E+09	1.39E+09	1.10E+09	1.14E+09	1.37E+09	7.50E+08	1.13E+09	1.25E+09	1.36E+09	1.58E+09	2.24E+09	1.20E+09	1.38E+09	1.44E+09	1.22E+09	9.62E+08
DL-4-Hydroxyphenyllactic acid	6.52E+07	6.28E+07	6.37E+07	6.11E+07	6.60E+07	4.58E+07	4.91E+07	3.54E+07	4.74E+07	6.40E+07	8.76E+07	6.47E+07	3.67E+07	8.85E+07	8.45E+07	8.00E+07	8.12E+07	8.82E+07
DL-Stachydrine	2.47E+08	2.05E+08	2.55E+08	2.29E+08	2.36E+08	7.42E+07	4.34E+07	6.15E+07	1.17E+08	7.42E+07	1.14E+08	1.13E+08	2.27E+07	1.04E+08	1.26E+08	1.67E+08	9.70E+07	1.72E+08
DL-α-Aminocaprylic acid	1.37E+07	1.17E+07	1.36E+07	1.21E+07	1.35E+07	5.44E+06	6.44E+06	4.58E+06	6.54E+06	4.74E+06	5.05E+06	6.38E+06	3.84E+06	1.27E+07	1.38E+07	1.92E+07	1.25E+07	1.11E+07
Docosahexaenoic Acid	9.65E+08	1.02E+09	9.54E+08	9.91E+08	9.76E+08	3.68E+08	4.30E+08	5.61E+08	5.06E+08	6.77E+08	4.57E+08	3.46E+08	5.60E+08	8.24E+08	5.29E+08	4.72E+08	4.34E+08	5.07E+08
Docosapentaenoic Acid	1.08E+08	1.07E+08	1.09E+08	1.04E+08	1.09E+08	4.74E+07	6.51E+07	1.08E+08	7.93E+07	1.01E+08	6.64E+07	4.53E+07	5.40E+07	1.20E+08	6.53E+07	7.24E+07	5.51E+07	6.79E+07
Dodecanoic acid	3.69E+07	3.93E+07	3.65E+07	3.84E+07	3.73E+07	4.08E+07	4.20E+07	5.85E+07	4.12E+07	7.05E+07	3.31E+07	3.84E+07	2.73E+07	8.04E+07	5.76E+07	4.16E+07	3.71E+07	3.78E+07
D-Ribose 5-phosphate	6.24E+07	5.31E+07	4.80E+07	5.29E+07	6.27E+07	1.36E+07	1.13E+08	1.48E+08	1.39E+08	9.54E+07	7.95E+07	9.28E+06	2.89E+07	1.48E+08	1.18E+08	6.59E+07	1.01E+08	9.59E+07
D-Saccharic acid	1.41E+07	1.12E+07	7.34E+06	9.51E+06	1.54E+07	4.98E+06	5.72E+06	3.41E+06	3.46E+06	3.94E+06	3.54E+06	7.86E+06	1.53E+06	4.01E+07	1.89E+07	1.02E+07	2.44E+07	3.74E+07
D-Sedoheptulose 7-phosphate	2.08E+06	1.63E+06	1.56E+06	1.69E+06	2.09E+06	8.27E+05	4.86E+06	9.58E+06	3.82E+06	1.83E+06	2.24E+06	1.23E+06	8.50E+05	3.33E+06	6.46E+06	1.19E+06	2.20E+06	1.98E+06
D-Sphingosine	4.34E+07	4.77E+07	3.87E+07	3.69E+07	4.81E+07	1.67E+07	1.96E+07	1.60E+07	1.85E+07	1.90E+07	1.69E+07	1.74E+07	1.55E+07	1.76E+07	1.81E+07	1.93E+07	1.99E+07	1.89E+07
Eicosapentaenoic Acid	1.07E+08	1.22E+08	1.24E+08	1.33E+08	1.00E+08	4.66E+07	6.53E+07	9.69E+07	9.47E+07	9.56E+07	7.69E+07	3.87E+07	4.89E+07	1.34E+08	7.69E+07	1.02E+08	7.25E+07	8.73E+07
Ferulic acid	3.65E+06	3.29E+06	3.35E+06	3.51E+06	3.55E+06	2.43E+05	2.93E+05	3.79E+05	1.70E+06	4.44E+05	1.35E+06	1.12E+06	2.48E+05	1.59E+06	1.21E+06	1.70E+06	1.51E+06	2.27E+06
Gamma-Aminobutyric acid	2.87E+07	2.65E+07	2.54E+07	2.60E+07	2.87E+07	1.62E+07	4.26E+07	2.99E+07	2.25E+07	1.83E+07	2.17E+07	1.67E+07	1.00E+07	2.93E+07	3.25E+07	2.94E+07	2.19E+07	2.90E+07
Gluconic acid	1.38E+08	1.59E+08	1.32E+08	1.49E+08	1.43E+08	1.36E+08	1.25E+08	1.09E+08	9.88E+07	1.82E+08	1.91E+08	2.10E+08	1.19E+08	1.64E+08	2.16E+08	2.75E+08	2.00E+08	1.39E+08
Glucosamine	1.07E+08	1.01E+08	9.96E+07	1.07E+08	1.04E+08	1.14E+08	1.32E+08	9.32E+07	6.61E+07	1.23E+08	2.10E+08	8.01E+07	1.19E+08	6.67E+07	1.64E+08	1.10E+08	1.56E+08	6.57E+07
Glucose 6-phosphate	1.07E+07	9.55E+06	7.50E+06	8.87E+06	1.11E+07	6.42E+06	2.24E+07	9.21E+06	9.90E+06	8.21E+06	1.11E+07	6.12E+06	1.14E+07	1.60E+07	1.62E+07	9.14E+06	1.02E+07	1.07E+07
Glycerol 3-phosphate	1.32E+08	1.36E+08	1.19E+08	1.09E+08	1.44E+08	6.43E+07	1.39E+08	8.46E+07	6.79E+07	6.50E+07	1.13E+08	6.46E+07	2.87E+07	1.10E+08	1.13E+08	8.10E+07	6.41E+07	8.62E+07
Glycerophospho-N-palmitoyl ethanolamine	4.49E+07	4.42E+07	3.66E+07	4.23E+07	4.54E+07	3.61E+07	5.67E+07	3.41E+07	4.49E+07	5.62E+07	6.01E+07	3.72E+07	5.85E+07	4.07E+07	4.36E+07	4.05E+07	4.95E+07	2.84E+07
Glycine	1.22E+08	1.21E+08	1.18E+08	1.21E+08	1.22E+08	1.15E+08	9.77E+07	9.69E+07	1.38E+08	9.81E+07	1.14E+08	1.30E+08	9.20E+07	1.10E+08	9.60E+07	1.08E+08	9.88E+07	1.10E+08
Glycyl-L-leucine	4.45E+06	4.46E+06	4.74E+06	4.82E+06	4.29E+06	4.19E+06	4.01E+06	2.79E+06	4.53E+06	4.06E+06	5.49E+06	4.98E+06	2.92E+06	4.55E+06	5.06E+06	4.18E+06	4.46E+06	2.95E+06
Guanidineacetic acid	1.67E+08	1.75E+08	1.65E+08	1.73E+08	1.68E+08	1.12E+08	1.68E+08	1.25E+08	1.46E+08	1.55E+08	1.58E+08	1.64E+08	7.71E+07	1.36E+08	1.27E+08	1.63E+08	1.43E+08	1.43E+08
Guanine	1.24E+07	1.09E+07	1.31E+07	1.33E+07	1.14E+07	1.11E+06	4.44E+07	2.51E+07	3.16E+07	1.23E+07	2.97E+07	1.13E+06	1.00E+06	5.56E+07	4.18E+07	5.32E+07	1.49E+07	3.92E+07
Guanosine	1.02E+07	9.36E+06	1.02E+07	9.91E+06	9.95E+06	1.41E+06	3.34E+07	1.72E+07	1.44E+07	9.02E+06	2.35E+07	1.41E+06	1.24E+06	4.28E+07	2.84E+07	4.08E+07	1.17E+07	2.81E+07
Guanosine monophosphate	3.25E+06	3.36E+06	2.91E+06	2.96E+06	3.45E+06	6.66E+05	1.48E+07	3.91E+06	1.61E+07	6.71E+05	1.50E+07	6.13E+05	4.06E+05	3.42E+06	3.33E+06	5.79E+06	2.42E+06	2.76E+07
Guvacoline	1.36E+07	1.38E+07	1.23E+07	1.17E+07	1.45E+07	1.16E+07	5.96E+06	1.04E+07	1.14E+07	1.14E+07	1.59E+07	1.33E+07	8.71E+06	6.43E+06	1.22E+07	9.22E+06	6.11E+06	8.88E+06
Hexanoylcarnitine	2.53E+07	2.55E+07	2.57E+07	2.60E+07	2.51E+07	2.16E+07	4.28E+07	2.13E+07	2.48E+07	2.91E+07	3.17E+07	2.92E+07	1.77E+07	3.80E+07	4.79E+07	4.69E+07	3.45E+07	3.45E+07
Hippuric acid	7.72E+07	6.70E+07	7.03E+07	6.66E+07	7.67E+07	1.09E+08	7.64E+07	3.24E+07	8.88E+07	7.92E+07	1.20E+08	1.11E+08	6.64E+06	1.56E+06	1.37E+06	2.05E+06	1.58E+06	1.55E+06
Histamine	7.32E+06	7.97E+06	5.66E+06	8.05E+06	7.30E+06	4.99E+06	4.31E+06	5.20E+06	5.52E+06	6.78E+06	3.96E+06	1.07E+07	5.12E+06	2.57E+07	4.11E+06	6.85E+06	4.31E+06	6.92E+06
Hypotaurine	6.21E+06	6.20E+06	5.97E+06	6.49E+06	6.07E+06	2.53E+06	4.89E+06	2.71E+06	4.39E+06	5.12E+06	7.19E+06	3.52E+06	2.55E+06	8.06E+06	9.22E+06	7.09E+06	4.39E+06	8.62E+06
Hypoxanthine	4.54E+08	4.69E+08	4.69E+08	4.49E+08	4.64E+08	4.51E+06	1.34E+09	1.11E+09	1.48E+09	4.89E+08	5.62E+08	2.78E+06	9.18E+06	1.12E+09	1.30E+09	3.72E+08	2.62E+08	8.01E+08
Indole-3-lactic acid	6.35E+07	6.31E+07	6.35E+07	6.28E+07	6.37E+07	5.54E+07	5.02E+07	5.47E+07	7.60E+07	6.60E+07	7.28E+07	3.92E+07	6.96E+07	1.31E+08	7.26E+07	1.07E+08	6.61E+07	8.96E+07
Indole-3-pyruvic acid	1.10E+08	1.09E+08	1.13E+08	1.15E+08	1.08E+08	1.05E+08	1.09E+08	4.85E+07	5.65E+07	1.41E+08	1.66E+08	1.04E+08	7.01E+07	2.27E+08	1.45E+08	2.55E+08	1.66E+08	2.17E+08
Indoleacrylic acid	1.26E+07	1.34E+07	1.23E+07	1.07E+07	1.38E+07	5.75E+06	6.56E+06	6.14E+06	9.96E+06	4.52E+06	9.18E+06	4.16E+06	2.65E+06	1.94E+07	1.80E+07	1.84E+07	1.84E+07	2.34E+07
Inosine	1.31E+08	1.41E+08	1.29E+08	1.35E+08	1.34E+08	3.16E+06	3.79E+08	2.97E+08	3.53E+08	1.68E+08	1.91E+08	2.57E+06	1.32E+07	4.45E+08	4.24E+08	2.29E+08	1.24E+08	2.73E+08
Inosinic acid	2.77E+05	3.13E+05	2.84E+05	2.38E+05	3.14E+05	7.52E+04	2.32E+06	9.39E+05	2.96E+06	8.47E+04	5.29E+05	7.90E+04	8.61E+04	3.61E+05	4.10E+05	7.12E+05	2.96E+05	1.64E+06
Isoquinoline	8.22E+06	6.56E+06	7.60E+06	7.87E+06	7.59E+06	4.91E+06	4.60E+06	3.55E+06	6.01E+06	5.85E+06	5.10E+06	4.40E+06	1.31E+06	7.29E+06	6.45E+06	6.22E+06	5.55E+06	8.85E+06
Jasmonic acid	5.13E+06	5.53E+06	5.80E+06	5.51E+06	5.08E+06	3.89E+06	9.26E+06	6.86E+06	1.06E+07	5.47E+06	9.60E+06	8.53E+06	3.06E+06	7.90E+06	7.94E+06	1.19E+07	9.46E+06	1.08E+07
L-Acetylcarnitine	7.93E+09	8.02E+09	7.72E+09	8.39E+09	7.76E+09	8.40E+09	1.20E+10	7.27E+09	7.81E+09	6.38E+09	8.29E+09	8.84E+09	9.30E+09	9.32E+09	1.12E+10	9.07E+09	8.94E+09	9.53E+09
L-Alanine	1.28E+09	1.34E+09	1.31E+09	1.30E+09	1.30E+09	9.17E+08	1.08E+09	1.02E+09	1.08E+09	1.22E+09	1.34E+09	1.18E+09	1.28E+09	1.27E+09	1.28E+09	1.61E+09	1.43E+09	1.10E+09
L-Anserine	5.86E+06	6.87E+06	5.81E+06	6.29E+06	6.15E+06	4.15E+06	3.63E+06	3.79E+06	7.24E+06	4.26E+06	5.78E+06	6.02E+06	2.10E+06	4.32E+06	4.25E+06	5.25E+06	3.73E+06	4.27E+06
L-Arginine	2.95E+09	2.91E+09	2.39E+09	2.53E+09	3.06E+09	2.27E+09	4.13E+09	3.20E+09	3.08E+09	3.05E+09	3.59E+09	2.72E+09	2.22E+09	3.81E+09	3.87E+09	3.59E+09	3.14E+09	3.19E+09
L-Ascorbic acid 2-sulfate	6.79E+07	6.34E+07	6.37E+07	6.66E+07	6.61E+07	5.18E+07	6.41E+07	5.63E+07	4.69E+07	5.73E+07	8.61E+07	5.50E+07	6.39E+07	8.81E+07	8.97E+07	8.41E+07	9.62E+07	6.94E+07
L-Asparagine	5.06E+07	4.94E+07	4.35E+07	4.94E+07	5.04E+07	3.64E+07	3.44E+07	2.59E+07	3.34E+07	3.78E+07	4.81E+07	4.29E+07	5.60E+07	3.91E+07	3.60E+07	3.79E+07	4.34E+07	3.45E+07
L-Aspartic acid	1.25E+08	1.23E+08	1.13E+08	1.18E+08	1.26E+08	1.13E+08	2.20E+08	1.71E+08	1.69E+08	1.04E+08	1.74E+08	1.37E+08	9.64E+07	1.75E+08	1.83E+08	1.87E+08	1.10E+08	1.65E+08
L-Carnitine	6.41E+09	5.67E+09	6.18E+09	6.34E+09	6.09E+09	6.03E+09	4.90E+09	5.67E+09	5.75E+09	5.71E+09	6.33E+09	5.08E+09	4.48E+09	7.44E+09	7.20E+09	8.13E+09	6.75E+09	5.86E+09
L-Cysteine-S-sulfate	1.14E+07	1.13E+07	1.03E+07	1.09E+07	1.16E+07	1.32E+07	7.70E+06	5.33E+06	8.72E+06	9.45E+06	4.31E+06	1.33E+07	3.91E+06	2.51E+07	2.23E+07	1.98E+07	1.60E+07	2.21E+07
L-Cystine	7.24E+07	7.18E+07	6.20E+07	6.79E+07	7.38E+07	1.96E+08	1.66E+08	9.95E+07	1.06E+08	1.37E+08	1.70E+08	3.17E+08	1.36E+08	6.04E+07	5.74E+07	6.98E+07	6.33E+07	7.80E+07
L-Ergothioneine	3.16E+08	3.08E+08	3.24E+08	3.11E+08	3.15E+08	3.18E+08	4.40E+08	6.32E+08	4.90E+08	3.34E+08	5.40E+08	4.44E+08	2.02E+08	2.51E+08	4.18E+08	2.41E+08	3.57E+08	3.37E+08
L-Glutamic acid	6.33E+09	6.68E+09	6.44E+09	6.41E+09	6.47E+09	7.14E+09	7.92E+09	7.07E+09	7.13E+09	6.32E+09	6.79E+09	7.00E+09	6.87E+09	5.51E+09	6.36E+09	5.99E+09	6.57E+09	5.18E+09
L-Glutamine	1.89E+10	2.00E+10	1.96E+10	1.97E+10	1.91E+10	2.12E+10	2.41E+10	2.12E+10	2.23E+10	1.87E+10	2.04E+10	2.15E+10	2.11E+10	1.62E+10	1.89E+10	1.77E+10	2.02E+10	1.48E+10
L-Glutathione (reduced)	9.23E+06	7.25E+06	5.64E+06	6.64E+06	9.65E+06	8.91E+06	5.85E+06	4.55E+06	5.66E+06	6.14E+06	4.81E+06	8.90E+06	2.80E+06	1.89E+07	2.27E+07	1.05E+07	1.60E+07	1.81E+07
L-Glutathione oxidized	5.08E+07	4.91E+07	3.68E+07	3.84E+07	5.53E+07	5.42E+07	1.30E+08	7.03E+07	4.99E+07	5.52E+07	4.47E+07	5.84E+07	2.66E+07	8.35E+07	1.69E+08	4.49E+07	1.62E+08	9.28E+07
L-Glyceric acid	1.28E+07	1.19E+07	1.03E+07	1.19E+07	1.27E+07	3.46E+06	5.06E+06	7.14E+06	6.14E+06	6.91E+06	5.00E+06	6.63E+06	2.28E+06	7.06E+06	9.22E+06	7.78E+06	6.65E+06	6.49E+06
L-Histidine	2.72E+09	2.42E+09	2.71E+09	2.66E+09	2.62E+09	2.70E+09	1.90E+09	2.25E+09	2.86E+09	2.80E+09	3.16E+09	2.94E+09	4.15E+09	2.67E+09	2.47E+09	2.62E+09	2.37E+09	2.56E+09
Linoleic Acid	5.97E+09	6.05E+09	6.21E+09	6.06E+09	5.97E+09	2.82E+09	3.25E+09	3.58E+09	3.59E+09	4.34E+09	2.49E+09	2.59E+09	2.01E+09	5.92E+09	3.09E+09	3.73E+09	3.20E+09	3.75E+09
L-Isoleucine	1.19E+09	1.18E+09	1.08E+09	1.02E+09	1.24E+09	1.55E+09	1.08E+09	1.10E+09	1.03E+09	9.88E+08	1.00E+09	1.60E+09	1.66E+09	1.34E+09	1.03E+09	1.27E+09	1.07E+09	8.83E+08
L-Kynurenine	1.08E+08	1.14E+08	1.16E+08	1.09E+08	1.10E+08	2.01E+08	2.23E+08	1.02E+08	1.05E+08	2.83E+08	2.24E+08	1.53E+08	9.38E+07	1.37E+08	1.60E+08	1.52E+08	2.05E+08	2.72E+08
L-Lactic acid	2.08E+10	2.18E+10	2.24E+10	2.15E+10	2.10E+10	1.56E+10	1.67E+10	1.41E+10	1.49E+10	1.91E+10	2.14E+10	2.36E+10	1.92E+10	2.38E+10	2.43E+10	2.29E+10	2.06E+10	1.59E+10
L-Leucine	3.25E+09	3.10E+09	3.45E+09	3.31E+09	3.16E+09	3.33E+09	3.09E+09	2.26E+09	2.64E+09	1.93E+09	2.53E+09	4.05E+09	4.17E+09	2.64E+09	2.80E+09	2.90E+09	3.00E+09	2.49E+09
L-Lysine	1.84E+09	1.97E+09	1.80E+09	1.82E+09	1.91E+09	1.71E+09	2.07E+09	1.40E+09	1.64E+09	1.86E+09	1.88E+09	1.78E+09	1.90E+09	1.84E+09	2.05E+09	1.86E+09	1.85E+09	1.56E+09
L-Methionine	7.17E+07	8.79E+07	7.33E+07	7.92E+07	7.58E+07	4.86E+07	5.18E+07	4.22E+07	5.26E+07	6.39E+07	6.47E+07	6.07E+07	6.44E+07	7.84E+07	6.74E+07	8.10E+07	8.77E+07	5.98E+07
L-Phenylalanine	2.78E+09	2.85E+09	2.84E+09	2.78E+09	2.81E+09	2.12E+09	2.52E+09	2.11E+09	2.17E+09	2.09E+09	2.51E+09	2.63E+09	3.95E+09	2.63E+09	2.51E+09	2.59E+09	2.61E+09	2.14E+09
L-Proline	5.78E+09	6.52E+09	6.28E+09	6.00E+09	6.02E+09	3.48E+09	4.24E+09	3.32E+09	4.05E+09	4.79E+09	4.98E+09	4.61E+09	5.27E+09	5.08E+09	4.55E+09	5.21E+09	5.08E+09	4.41E+09
L-Serine	3.27E+08	3.43E+08	3.27E+08	3.18E+08	3.39E+08	2.09E+08	2.31E+08	2.35E+08	2.62E+08	2.39E+08	2.70E+08	2.57E+08	3.00E+08	3.19E+08	2.71E+08	2.85E+08	2.58E+08	2.83E+08
L-Threonine	2.92E+09	2.90E+09	2.87E+09	2.86E+09	2.93E+09	2.51E+09	3.23E+09	2.12E+09	2.58E+09	2.72E+09	3.48E+09	2.83E+09	3.54E+09	3.18E+09	3.56E+09	3.72E+09	3.58E+09	3.10E+09
L-Tryptophan	6.28E+09	6.42E+09	6.51E+09	6.06E+09	6.45E+09	5.27E+09	5.93E+09	5.01E+09	7.04E+09	4.33E+09	6.71E+09	5.49E+09	3.63E+09	7.73E+09	7.51E+09	8.12E+09	6.96E+09	8.10E+09
L-Tyrosine	1.67E+09	1.50E+09	1.67E+09	1.66E+09	1.59E+09	9.62E+08	1.15E+09	8.66E+08	1.22E+09	1.80E+09	1.94E+09	1.26E+09	9.31E+08	2.18E+09	1.84E+09	2.12E+09	2.06E+09	2.06E+09
L-Valine	2.74E+09	2.64E+09	2.81E+09	2.71E+09	2.71E+09	2.38E+09	2.49E+09	2.35E+09	2.32E+09	2.21E+09	2.18E+09	2.67E+09	3.07E+09	2.57E+09	2.47E+09	2.69E+09	2.43E+09	2.35E+09
Malic acid	7.59E+08	7.60E+08	7.63E+08	7.39E+08	7.69E+08	2.52E+08	5.63E+08	5.21E+08	4.81E+08	4.89E+08	3.45E+08	4.67E+08	3.62E+08	9.79E+08	6.17E+08	8.24E+08	4.28E+08	7.11E+08
Malonic acid	6.86E+06	6.82E+06	5.81E+06	7.20E+06	6.66E+06	5.31E+06	7.30E+06	3.89E+06	5.25E+06	4.85E+06	4.88E+06	7.15E+06	5.24E+06	5.56E+06	6.01E+06	6.50E+06	4.99E+06	5.87E+06
Methionine sulfoxide	1.16E+08	1.12E+08	1.22E+08	1.17E+08	1.14E+08	5.93E+07	5.88E+07	3.99E+07	7.57E+07	4.94E+07	1.16E+08	9.27E+07	2.65E+07	1.04E+08	1.21E+08	2.16E+08	1.30E+08	1.02E+08
Methyl indole-3-acetate	5.62E+07	5.40E+07	5.12E+07	5.55E+07	5.53E+07	3.11E+07	2.61E+07	3.68E+07	7.67E+07	5.75E+07	5.64E+07	2.27E+07	3.37E+06	2.70E+06	1.88E+06	2.48E+06	1.38E+06	2.36E+06
Methylimidazoleacetic acid	2.79E+07	3.05E+07	2.82E+07	2.61E+07	3.00E+07	1.80E+07	2.05E+07	1.76E+07	1.62E+07	3.50E+07	2.93E+07	5.11E+07	4.86E+07	1.75E+07	2.46E+07	1.99E+07	2.39E+07	2.26E+07
Mevalonic acid	1.70E+06	2.10E+06	1.60E+06	2.41E+06	1.54E+06	1.56E+06	2.19E+06	1.55E+06	1.27E+06	1.27E+06	2.89E+06	3.63E+06	3.12E+06	9.57E+05	1.44E+06	1.92E+06	1.97E+06	2.76E+06
Myo-inositol	1.74E+07	1.57E+07	1.72E+07	1.69E+07	1.69E+07	1.65E+07	2.09E+07	1.29E+07	1.36E+07	1.79E+07	3.30E+07	2.25E+07	2.43E+07	1.34E+07	1.65E+07	1.72E+07	1.95E+07	1.57E+07
Myristic Acid	4.94E+08	4.81E+08	5.12E+08	4.89E+08	4.91E+08	5.21E+08	5.32E+08	7.50E+08	6.33E+08	7.46E+08	4.49E+08	3.41E+08	2.63E+08	8.54E+08	4.70E+08	5.98E+08	4.18E+08	5.90E+08
N6,N6,N6-Trimethyl-L-lysine	1.15E+08	1.17E+08	1.10E+08	1.09E+08	1.19E+08	1.07E+08	1.13E+08	1.86E+08	1.69E+08	1.23E+08	1.51E+08	1.20E+08	1.36E+08	1.17E+08	1.41E+08	1.03E+08	1.14E+08	9.89E+07
N6-Acetyl-L-lysine	6.53E+07	6.07E+07	6.59E+07	6.65E+07	6.26E+07	5.40E+07	5.47E+07	4.70E+07	5.53E+07	6.96E+07	6.44E+07	6.03E+07	4.77E+07	6.26E+07	6.46E+07	8.78E+07	4.41E+07	6.36E+07
N-Acetyl-DL-tryptophan	2.83E+07	2.60E+07	2.73E+07	2.88E+07	2.70E+07	1.40E+07	1.46E+07	1.63E+07	2.23E+07	1.34E+07	2.50E+07	1.17E+07	7.22E+06	5.96E+07	4.67E+07	4.92E+07	3.87E+07	5.82E+07
N-Acetylglutamic acid	2.36E+07	2.34E+07	2.24E+07	2.52E+07	2.28E+07	9.34E+06	1.00E+07	1.19E+07	1.76E+07	1.09E+07	1.06E+07	1.55E+07	2.08E+07	2.83E+07	1.66E+07	2.80E+07	1.88E+07	2.57E+07
N-Acetyl-L-alanine	1.74E+07	1.89E+07	1.71E+07	1.78E+07	1.79E+07	1.96E+07	1.79E+07	1.51E+07	1.77E+07	2.16E+07	2.23E+07	2.39E+07	1.94E+07	1.56E+07	1.74E+07	1.71E+07	1.71E+07	1.89E+07
N-Acetyl-L-aspartic acid	5.13E+07	5.21E+07	5.29E+07	5.40E+07	5.05E+07	4.81E+07	5.26E+07	4.62E+07	5.83E+07	5.10E+07	4.62E+07	6.70E+07	4.24E+07	7.39E+07	5.33E+07	5.44E+07	3.39E+07	5.71E+07
N-Acetyl-L-methionine	3.87E+06	5.21E+06	2.99E+06	5.21E+06	3.84E+06	4.56E+06	4.30E+06	4.18E+06	2.99E+06	7.69E+06	7.66E+06	7.06E+06	4.87E+06	5.97E+06	5.61E+06	1.25E+07	3.71E+06	5.84E+06
N-Acetyl-L-phenylalanine	1.86E+07	2.16E+07	2.06E+07	1.93E+07	1.97E+07	1.16E+07	1.63E+07	9.32E+06	1.45E+07	1.31E+07	2.37E+07	2.34E+07	3.48E+07	1.78E+07	1.77E+07	1.91E+07	2.82E+07	1.81E+07
N-Acetyl-L-tyrosine	6.72E+06	5.79E+06	5.11E+06	6.28E+06	6.35E+06	2.46E+06	2.31E+06	1.19E+06	3.42E+06	3.91E+06	6.59E+06	3.42E+06	3.25E+06	7.90E+06	7.30E+06	6.31E+06	6.81E+06	1.03E+07
N-Acetylneuraminic acid	1.22E+07	1.10E+07	1.12E+07	1.14E+07	1.20E+07	8.13E+06	8.94E+06	7.87E+06	1.09E+07	1.04E+07	1.65E+07	1.15E+07	8.75E+06	8.96E+06	1.45E+07	1.53E+07	7.62E+06	1.03E+07
N-Acetylornithine	3.57E+08	3.44E+08	3.37E+08	3.26E+08	3.63E+08	2.97E+08	2.86E+08	2.48E+08	3.13E+08	2.15E+08	4.08E+08	2.24E+08	2.40E+08	3.38E+08	4.05E+08	5.54E+08	2.93E+08	2.86E+08
N-Benzylformamide	3.52E+08	3.16E+08	3.47E+08	3.88E+08	3.20E+08	2.01E+08	2.69E+08	1.44E+08	2.71E+08	3.20E+08	3.80E+08	2.89E+08	2.20E+08	4.45E+08	4.18E+08	3.98E+08	3.93E+08	3.56E+08
N-Glycolylneuraminic acid	7.31E+06	5.91E+06	6.50E+06	6.54E+06	7.00E+06	6.58E+06	1.38E+07	5.23E+06	3.63E+06	7.69E+06	5.42E+06	1.84E+07	9.74E+06	3.57E+06	5.87E+06	3.78E+06	4.28E+06	3.86E+06
Nicotinamide	3.50E+08	3.36E+08	2.93E+08	2.96E+08	3.75E+08	2.68E+08	9.26E+08	5.27E+08	3.91E+08	2.24E+08	1.73E+08	2.15E+08	1.60E+08	2.49E+08	5.90E+08	4.22E+08	2.06E+08	2.87E+08
Nicotinamide 1-oxide	4.79E+07	5.10E+07	4.76E+07	4.67E+07	4.99E+07	1.63E+07	2.62E+07	1.91E+07	2.40E+07	4.75E+07	4.21E+07	3.29E+07	2.35E+07	2.60E+07	2.68E+07	8.34E+06	3.72E+06	1.21E+07
N-Isovalerylglycine	4.93E+06	4.97E+06	4.66E+06	4.74E+06	5.05E+06	3.92E+06	5.63E+06	3.29E+06	4.53E+06	2.75E+06	5.03E+06	1.05E+07	4.74E+06	2.93E+06	4.50E+06	4.83E+06	6.47E+06	3.67E+06
N-α-Acetyl-L-asparagine	1.55E+07	1.25E+07	1.60E+07	1.02E+07	1.64E+07	8.86E+06	6.94E+06	5.43E+06	9.70E+06	6.87E+06	1.42E+07	1.09E+07	9.86E+06	1.07E+07	9.39E+06	1.09E+07	9.40E+06	1.08E+07
Oleamide	5.26E+08	4.75E+08	4.97E+08	4.56E+08	5.41E+08	2.31E+07	1.47E+08	1.20E+08	1.19E+08	1.67E+08	1.11E+08	1.23E+08	1.17E+08	1.12E+08	1.34E+08	4.14E+07	6.06E+07	1.60E+08
Oleic Acid	4.72E+09	4.60E+09	4.83E+09	4.73E+09	4.67E+09	2.85E+09	3.92E+09	4.31E+09	3.88E+09	4.84E+09	2.62E+09	2.93E+09	2.06E+09	6.42E+09	3.26E+09	3.90E+09	3.69E+09	4.20E+09
Oleoyl-L-α-lysophosphatidic acid	4.18E+08	2.87E+08	3.23E+08	3.24E+08	3.95E+08	1.93E+08	2.82E+08	9.85E+07	3.25E+08	3.41E+08	4.08E+08	1.58E+08	2.22E+08	3.05E+08	2.90E+08	3.06E+08	3.40E+08	3.61E+08
Ornithine	7.46E+08	7.55E+08	6.33E+08	6.36E+08	7.89E+08	6.03E+08	7.06E+08	4.44E+08	5.30E+08	4.60E+08	6.18E+08	5.89E+08	5.05E+08	5.89E+08	6.68E+08	5.85E+08	6.09E+08	4.79E+08
Orotic acid	3.81E+07	4.10E+07	4.35E+07	3.88E+07	3.93E+07	2.19E+07	2.33E+07	2.17E+07	1.74E+07	3.06E+07	3.82E+07	2.44E+07	1.75E+07	3.74E+07	3.93E+07	3.57E+07	3.16E+07	2.79E+07
Orotidine	4.76E+06	5.77E+06	5.22E+06	4.28E+06	5.47E+06	2.71E+06	5.50E+06	7.89E+06	5.54E+06	6.25E+06	7.10E+06	4.24E+06	2.77E+06	7.91E+06	5.10E+06	7.41E+06	4.79E+06	8.06E+06
Oxoglutaric acid	1.89E+08	1.86E+08	1.87E+08	1.91E+08	1.87E+08	8.05E+07	5.15E+07	3.48E+07	9.29E+07	1.36E+08	1.14E+08	9.17E+07	3.21E+07	1.97E+08	7.00E+07	1.82E+08	9.69E+07	1.74E+08
Palmitic Acid	6.73E+09	6.65E+09	6.72E+09	6.70E+09	6.71E+09	3.77E+09	4.37E+09	5.55E+09	5.09E+09	5.77E+09	3.25E+09	3.69E+09	2.55E+09	6.51E+09	3.48E+09	4.45E+09	3.93E+09	4.77E+09
Palmitoyl sphingomyelin	9.31E+07	5.69E+07	1.08E+08	8.06E+07	8.24E+07	1.86E+08	1.50E+08	1.04E+08	1.01E+08	1.44E+08	1.31E+08	1.73E+08	1.09E+08	1.38E+08	1.85E+08	2.18E+08	1.68E+08	1.01E+08
Palmitoylcarnitine	2.77E+07	2.63E+07	2.98E+07	2.30E+07	2.94E+07	2.72E+07	5.34E+07	3.31E+07	4.18E+07	2.80E+07	2.66E+07	3.45E+07	7.40E+07	2.79E+07	3.16E+07	2.58E+07	3.18E+07	2.98E+07
Pantothenic acid	1.58E+08	1.36E+08	1.44E+08	1.50E+08	1.51E+08	1.44E+08	2.26E+08	1.81E+08	1.44E+08	1.51E+08	2.17E+08	1.29E+08	2.39E+08	1.47E+08	1.89E+08	1.59E+08	1.95E+08	1.40E+08
Pentadecanoic acid	4.57E+07	5.01E+07	5.46E+07	5.62E+07	4.25E+07	2.25E+07	2.63E+07	3.19E+07	3.22E+07	4.75E+07	2.28E+07	2.51E+07	1.31E+07	4.86E+07	2.45E+07	3.43E+07	2.51E+07	3.70E+07
Phenylacetylglycine	8.77E+06	6.72E+06	7.24E+06	8.45E+06	7.88E+06	2.38E+06	1.02E+06	2.98E+06	3.12E+06	3.36E+06	3.36E+06	2.45E+06	6.53E+06	4.11E+06	1.56E+06	2.66E+06	2.92E+06	1.11E+06
Phenyllactic acid	3.99E+06	4.45E+06	4.82E+06	4.23E+06	4.15E+06	2.74E+06	1.47E+06	2.65E+06	5.67E+06	2.79E+06	2.40E+06	2.06E+06	2.53E+06	7.40E+06	4.42E+06	7.51E+06	3.02E+06	3.51E+06
Phosphoenolpyruvic acid	3.08E+06	3.09E+06	2.78E+06	2.45E+06	3.38E+06	8.05E+05	1.57E+07	2.96E+07	9.73E+06	3.00E+06	9.47E+05	9.25E+05	9.45E+05	6.46E+06	5.18E+06	1.22E+06	3.16E+06	6.29E+06
Pipecolic acid	3.79E+08	3.57E+08	3.75E+08	3.68E+08	3.73E+08	1.34E+08	1.44E+08	1.75E+08	2.16E+08	1.75E+08	2.03E+08	1.54E+08	7.70E+07	1.14E+08	1.27E+08	1.65E+08	1.25E+08	1.34E+08
Propionylcarnitine	2.59E+08	2.50E+08	1.95E+08	2.57E+08	2.54E+08	1.67E+08	1.91E+08	1.38E+08	1.86E+08	2.07E+08	3.16E+08	2.81E+08	2.09E+08	2.71E+08	6.20E+08	4.49E+08	4.81E+08	2.50E+08
Pseudouridine	1.89E+08	2.08E+08	2.01E+08	1.85E+08	2.00E+08	1.76E+08	1.91E+08	1.75E+08	1.98E+08	2.18E+08	2.30E+08	2.28E+08	1.76E+08	1.58E+08	1.59E+08	1.86E+08	1.81E+08	1.93E+08
Pyroglutamic acid	5.79E+08	5.73E+08	4.38E+08	6.34E+08	5.55E+08	2.05E+08	5.02E+08	5.89E+08	3.48E+08	3.40E+08	4.94E+08	2.21E+08	2.28E+08	4.63E+08	4.98E+08	6.34E+08	5.35E+08	5.53E+08
Pyruvic acid	5.83E+08	6.23E+08	5.83E+08	5.76E+08	6.05E+08	5.30E+08	3.52E+08	3.81E+08	5.17E+08	5.47E+08	6.24E+08	5.32E+08	3.33E+08	4.62E+08	5.12E+08	4.37E+08	4.16E+08	4.19E+08
Quinolinic acid	5.87E+06	5.90E+06	5.51E+06	5.53E+06	6.00E+06	1.14E+07	1.19E+07	4.84E+06	4.71E+06	1.42E+07	1.01E+07	7.32E+06	4.22E+06	8.62E+06	9.80E+06	8.89E+06	9.55E+06	1.43E+07
S-Adenosylhomocysteine	3.86E+06	3.91E+06	2.51E+06	4.22E+06	3.68E+06	2.00E+06	8.53E+06	6.21E+06	5.16E+06	3.93E+06	3.89E+06	3.40E+06	2.91E+06	5.32E+06	8.36E+06	6.17E+06	4.41E+06	4.08E+06
S-Adenosylmethionine	4.01E+06	4.31E+06	4.21E+06	4.06E+06	4.13E+06	4.49E+06	8.14E+06	6.91E+06	4.18E+06	6.80E+06	9.59E+06	6.00E+06	3.65E+06	5.13E+06	1.01E+07	1.06E+07	6.86E+06	6.44E+06
Skatole	4.71E+07	4.74E+07	4.85E+07	4.73E+07	4.72E+07	3.89E+07	4.50E+07	3.68E+07	5.09E+07	3.64E+07	5.29E+07	4.00E+07	2.24E+07	5.80E+07	5.75E+07	6.38E+07	4.81E+07	6.69E+07
Stearidonic Acid	9.95E+06	9.88E+06	1.13E+07	1.29E+07	8.38E+06	6.46E+06	1.01E+07	1.39E+07	1.82E+07	1.13E+07	6.83E+06	5.18E+06	2.04E+06	2.18E+07	6.45E+06	1.37E+07	5.97E+06	1.17E+07
Succinic acid	2.16E+08	2.11E+08	2.14E+08	2.17E+08	2.13E+08	1.59E+08	1.77E+08	2.16E+08	2.13E+08	2.82E+08	1.58E+08	2.81E+08	2.29E+08	5.05E+08	2.65E+08	2.61E+08	2.19E+08	2.33E+08
Sucrose	4.54E+06	4.44E+06	4.14E+06	4.47E+06	4.53E+06	1.11E+06	5.05E+05	7.50E+07	8.09E+05	8.67E+05	1.03E+06	1.23E+06	9.23E+05	6.72E+05	1.13E+06	1.30E+06	1.87E+06	1.05E+06
Symmetric dimethylarginine	1.87E+08	1.88E+08	1.65E+08	1.83E+08	1.89E+08	2.04E+08	1.92E+08	1.60E+08	1.91E+08	1.97E+08	2.24E+08	2.08E+08	2.07E+08	1.73E+08	1.90E+08	1.76E+08	1.85E+08	1.57E+08
Taurine	6.70E+09	5.88E+09	6.40E+09	6.26E+09	6.51E+09	4.36E+09	8.04E+09	6.27E+09	7.61E+09	7.63E+09	8.16E+09	5.65E+09	5.56E+09	6.46E+09	6.63E+09	6.95E+09	6.52E+09	7.60E+09
Tetradecanedioic acid	3.03E+06	3.05E+06	3.02E+06	3.08E+06	3.01E+06	2.40E+06	1.56E+06	3.80E+06	4.12E+06	3.30E+06	3.70E+06	1.96E+06	1.34E+06	3.09E+06	3.08E+06	4.33E+06	2.41E+06	2.99E+06
Thiamine	1.85E+07	1.71E+07	1.40E+07	1.87E+07	1.77E+07	1.26E+07	1.43E+07	1.04E+07	1.28E+07	1.21E+07	1.43E+07	1.58E+07	6.02E+06	1.47E+07	1.32E+07	1.35E+07	1.43E+07	1.41E+07
Thymidine	3.82E+06	3.23E+06	3.79E+06	3.38E+06	3.76E+06	4.82E+06	5.88E+06	3.89E+06	4.37E+06	4.76E+06	4.90E+06	6.57E+06	1.14E+07	2.32E+06	3.28E+06	3.14E+06	3.98E+06	3.29E+06
Thymine	8.76E+07	7.94E+07	8.36E+07	8.06E+07	8.67E+07	1.02E+08	1.29E+08	9.74E+07	1.09E+08	9.83E+07	1.16E+08	1.53E+08	2.46E+08	7.71E+07	1.07E+08	9.52E+07	1.08E+08	8.73E+07
trans-Cinnamic acid	1.03E+07	1.23E+07	1.24E+07	8.98E+06	1.19E+07	6.92E+06	1.00E+07	7.92E+06	1.03E+07	8.88E+06	1.08E+07	9.86E+06	1.50E+07	1.07E+07	9.51E+06	1.11E+07	1.17E+07	9.59E+06
Trigonelline	4.30E+08	4.11E+08	4.26E+08	4.25E+08	4.24E+08	3.65E+08	2.45E+08	2.22E+08	3.11E+08	3.46E+08	4.81E+08	4.36E+08	8.53E+07	3.63E+08	4.24E+08	5.94E+08	4.43E+08	3.07E+08
Trimethylamine N-oxide	3.90E+08	4.02E+08	4.25E+08	4.16E+08	3.77E+08	3.85E+08	6.18E+08	3.66E+08	4.21E+08	6.18E+08	6.09E+08	3.65E+08	1.77E+08	4.52E+06	4.51E+06	8.21E+06	6.67E+06	5.03E+06
Tropine	9.68E+06	7.12E+06	9.15E+06	8.65E+06	8.96E+06	2.39E+06	6.06E+06	3.53E+06	7.63E+06	3.49E+06	3.02E+06	7.56E+06	4.49E+06	2.35E+06	9.05E+06	2.75E+06	6.96E+06	2.90E+06
Uracil	1.13E+08	1.11E+08	1.10E+08	1.10E+08	1.14E+08	1.46E+08	1.91E+08	1.32E+08	1.53E+08	1.44E+08	1.54E+08	1.77E+08	1.96E+08	9.05E+07	1.21E+08	1.08E+08	1.32E+08	9.72E+07
Uric acid	1.36E+09	1.23E+09	1.18E+09	1.47E+09	1.24E+09	1.17E+09	1.31E+09	1.04E+09	1.10E+09	9.73E+08	1.69E+09	1.42E+09	1.17E+09	1.68E+09	1.84E+09	1.50E+09	1.62E+09	1.05E+09
Uridine	8.70E+07	9.04E+07	8.59E+07	8.60E+07	8.92E+07	1.13E+08	1.33E+08	1.11E+08	9.76E+07	9.76E+07	1.67E+08	1.80E+08	1.81E+08	1.54E+08	1.46E+08	9.90E+07	1.38E+08	1.17E+08
Uridine 5'-monophosphate	2.09E+06	1.74E+06	1.49E+06	1.56E+06	2.19E+06	1.26E+05	9.25E+06	1.57E+06	8.69E+06	2.92E+05	1.04E+07	1.03E+05	2.70E+05	1.66E+06	2.06E+06	3.49E+06	1.14E+06	1.67E+07
Xanthine	2.55E+08	2.72E+08	2.33E+08	2.04E+08	2.88E+08	8.37E+06	6.03E+08	4.95E+08	5.92E+08	3.51E+08	3.80E+08	6.11E+06	1.50E+07	6.23E+08	6.78E+08	3.58E+08	2.41E+08	5.65E+08
Xanthosine	1.80E+07	1.82E+07	1.97E+07	1.88E+07	1.77E+07	1.77E+06	1.17E+07	1.43E+07	1.13E+07	7.39E+06	1.71E+07	7.52E+06	5.62E+06	3.66E+07	3.13E+07	1.90E+07	1.67E+07	2.06E+07
β-D-Glucopyranuronic acid	2.47E+07	2.14E+07	2.25E+07	2.27E+07	2.41E+07	2.19E+07	1.61E+07	1.82E+07	1.55E+07	2.70E+07	3.01E+07	2.29E+07	2.34E+07	2.07E+07	2.39E+07	2.72E+07	2.34E+07	1.78E+07
δ-Ribono-1,4-lactone	9.46E+07	6.82E+07	8.92E+07	9.16E+07	8.26E+07	1.08E+08	6.29E+07	1.74E+08	1.04E+08	7.55E+07	7.35E+07	8.31E+07	7.98E+07	1.42E+08	9.21E+07	9.70E+07	1.07E+08	6.84E+07
Υ-L-Glutamyl-L-glutamic acid	8.54E+06	9.07E+06	5.06E+06	6.00E+06	9.75E+06	6.85E+06	9.19E+06	5.05E+06	3.57E+06	1.02E+07	5.29E+06	5.26E+06	8.34E+05	8.89E+06	7.59E+06	3.89E+06	1.03E+07	7.06E+06
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Polarity	Formula	Monoisotopic Mass	RT [min]	HMDB Accession	CAS Number	ChemSpider ID	KEGG ID	PubChem ID	mzCloud ID
(1'S,2'S)-3',11'-dihydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0Â?,â·]dodecan]-5'-en-4'-one	Positive	C15 H20 O5	280.13202	4.425						Autoprocessed-1750
1,5-Anhydro-D-glucitol	Negative	C6 H12 O5	164.06854	6.383						Reference-176
11,12-Epoxy-(5Z,8Z,11Z)-icosatrienoic acid	Negative	C20 H32 O3	320.2352	1.26						Reference-1453
16(R)-HETE	Positive	C20 H32 O3	320.23466	1.241	HMDB0004680		7827807	C14778	9548884	Reference-4407
16-Hydroxyhexadecanoic acid	Negative	C16 H32 O3	272.2354	1.264						Reference-2551
1-Methylhistamine	Positive	C6 H11 N3	125.09515	10.808	HMDB0000898	501-75-7	3488	C05127	3614
1-Methylhistidine	Positive	C7 H11 N3 O2	169.08484	7.391	HMDB0000001	332-80-9	83153	C01152	92105	Reference-125
1-Methylnicotinamide	Positive	C7 H8 N2 O	136.06351	12.823	HMDB0000699	3106-60-3	444	C02918	457	Reference-138
1-Nitrosopiperidine (NPIP)	Positive	C5 H10 N2 O	114.07914	12.548						Reference-3370
2,4-Dihydroxybenzoic acid	Negative	C7 H6 O4	154.02666	1.534	HMDB0029666	89-86-1	1446		1491	Reference-156
2'-Deoxycytidine	Negative	C9 H13 N3 O4	227.09069	5.552						Reference-135
2-Hydroxy-3-methylbutyric acid	Negative	C5 H10 O3	118.06301	1.771	HMDB0000407	4026-18-0	90190		99823
2-Hydroxycinnamic acid	Positive	C9 H8 O3	164.04712	7.642	HMDB0002641	583-17-5	553146	C01772	637540	Reference-168
2-Oxindole	Positive	C8 H7 N O	133.05258	2.747						Reference-616
2-Phenylglycine	Positive	C8 H9 N O2	151.06301	11.275	HMDB0002210	2835-06-5	3732		3866	Reference-118
3,3-Dimethylglutaric acid	Negative	C7 H12 O4	160.07355	1.624	HMDB0002441	4839-46-7	19739		20984	Reference-184
3-Coumaric acid	Negative	C9 H8 O3	164.04729	3.472						Reference-1402
3-Furoic acid	Negative	C5 H4 O3	112.01607	11.133	HMDB0000444	488-93-7	9849		10268	Reference-1735
3-Hydroxyanthranilic acid	Positive	C7 H7 N O3	153.04233	2.74	HMDB0001476	548-93-6	84	C00632	86	Reference-198
3-Hydroxybutyric acid	Negative	C4 H8 O3	104.04737	3.244	HMDB0000357	300-85-6	428	C01089	441	Reference-199
3-Indoxyl sulphate	Negative	C8 H7 N O4 S	213.00961	2.745						Reference-1303
3-methylphenylacetic acid	Negative	C9 H10 O2	150.06807	1.711	HMDB0002222	621-36-3	11623		12121
3-Phosphoglyceric acid	Positive	C3 H7 O7 P	185.99261	10.626	HMDB0000807	820-11-1	704	C00597	724
3-Ureidopropionic acid	Positive	C4 H8 N2 O3	132.05334	7.121						Reference-221
4-Hydroxybenzaldehyde	Positive	C7 H6 O2	122.03658	7.654	HMDB0011718	123-08-0	123	C00633	126	Reference-234
4-Hydroxybutyric acid (GHB)	Negative	C4 H8 O3	104.04737	2.737						Reference-1486
4-Hydroxyproline	Positive	C5 H9 N O3	131.05841	8.5	HMDB0000725	51-35-4	5605	C01157	5810
4-Methylphenol	Negative	C7 H8 O	108.05751	3.034						Reference-3199
5,5-Dimethylhydantoin	Negative	C5 H8 N2 O2	128.05863	8.863						Reference-2985
5-Hydroxyindole-3-acetic acid	Positive	C10 H9 N O3	191.05787	6.113						Reference-256
6-Methylquinoline	Positive	C10 H9 N	143.07332	6.797	HMDB0033115	91-62-3	6792		7059	Reference-2933
7-Methylguanine	Positive	C6 H7 N5 O	165.06483	4.478	HMDB0000897	578-76-7	10883	C02242	11361	Reference-276
8,11,14-Eicosatrienoic acid	Negative	C20 H34 O2	306.25593	1.234	HMDB0002925	1783-84-2	4444199	C03242	5280581
8-Hydroxyquinoline	Positive	C9 H7 N O	145.05256	6.792						Reference-2633
Acrylic acid	Negative	C3 H4 O2	72.0212	8.55	HMDB0031647	79-10-7	6333	C00511	6581	Reference-2696
Adenine	Positive	C5 H5 N5	135.05436	3.861	HMDB0000034	73-24-5	185	C00147	190	Reference-296
Adenosine	Positive	C10 H13 N5 O4	267.09609	3.857	HMDB0000050	58-61-7	54923	C00212	60961	Reference-297
Adenosine monophosphate	Negative	C10 H14 N5 O7 P	347.06324	8.625	HMDB0000045	61-19-8	5858	C00020	6083
Adrenic acid	Negative	C22 H36 O2	332.27169	1.227	HMDB0002226	28874-58-0	4593749	C16527	5497181
Allantoin	Negative	C4 H6 N4 O3	158.04399	7.835	HMDB0000462	97-59-6	199	C01551	204
Aminoadipic acid	Positive	C6 H11 N O4	161.06857	9.178	HMDB0000510	542-32-5	456	C00956	469
Arachidonic acid	Negative	C20 H32 O2	304.2403	1.246	HMDB0001043	506-32-1	392692	C00219	444899	Reference-2742
Argininosuccinic acid	Positive	C10 H18 N4 O6	290.12171	10.29	HMDB0000052	2387-71-5	16059	C03406	16950	Reference-324
Ascorbic acid	Negative	C6 H8 O6	176.03203	8.252	HMDB0000044	50-81-7	10189562	C00072	54670067	Reference-325
Betaine	Positive	C5 H11 N O2	117.07876	5.863	HMDB0000043	107-43-7	242	C00719	247	Reference-894
Carnosine	Positive	C9 H14 N4 O3	226.10604	9.231	HMDB0000033	305-84-0	388363	C00386	439224	Reference-342
Cholic acid	Negative	C24 H40 O5	408.28797	2.73	HMDB0000619	81-25-4	192176	C00695	221493	Reference-344
Choline	Positive	C5 H13 N O	103.09949	11.116	HMDB0000097	62-49-7	299	C00114	305	Reference-886
cis-Aconitic acid	Negative	C6 H6 O6	174.01641	10.834	HMDB0000072	585-84-2	558863	C00417	643757	Reference-1525
Citric acid	Negative	C6 H8 O7	192.02704	11.132	HMDB0000094	77-92-9	305	C00158	311	Reference-352
Citrulline	Positive	C6 H13 N3 O3	175.09545	9.421	HMDB0000904	372-75-8	9367	C00327	9750
Coumarin	Positive	C9 H6 O2	146.03651	7.667	HMDB0001218	91-64-5	13848793	C05851	323	Reference-356
Creatine	Positive	C4 H9 N3 O2	131.06922	8.648	HMDB0000064	57-00-1	566	C00300	586	Reference-357
Creatinine	Positive	C4 H7 N3 O	113.05879	4.143	HMDB0000562	60-27-5	568	C00791	588	Reference-13
Crotonic acid	Negative	C4 H6 O2	86.03684	10.831						Reference-2732
Cystathionine	Positive	C7 H14 N2 O4 S	222.06692	10.094						Reference-407
Cytidine	Positive	C9 H13 N3 O5	243.08495	6.757	HMDB0000089	65-46-3	5940	C00475	6175	Reference-364
D-(-)-Mannitol	Negative	C6 H14 O6	182.07909	7.914						Reference-1527
D-(-)-Quinic acid	Negative	C7 H12 O6	192.06347	7.295						Reference-367
D-(+)-Pipecolinic acid	Positive	C6 H11 N O2	129.07876	13.344						Reference-1782
D-2-Hydroxyglutaric acid	Negative	C5 H8 O5	148.03718	9.511	HMDB0000606	13095-47-1	388508	C01087	439391
Deoxyuridine	Negative	C9 H12 N2 O5	228.07468	3.197	HMDB0000012	951-78-0	13118	C00526	13712
D-Erythro-sphingosine 1-phosphate	Positive	C18 H38 N O5 P	379.24728	2.78						Reference-1213
D-Fructose	Negative	C6 H12 O6	180.06345	7.33	HMDB0000660	53188-23-1	388775	C02336	439709
D-Glucose/D-Galactose	Negative	C6 H12 O6	180.06342	8.507
D-Glyceraldehyde 3-phosphate	Negative	C3 H7 O6 P	169.99806	9.48	HMDB0001112	142-10-9	709	C00661	729
Diaminopimelic acid	Positive	C7 H14 N2 O4	190.09501	8.38	HMDB0001370	583-93-7	388416	C00666	439283	Reference-1184
Dimethylglycine	Positive	C4 H9 N O2	103.06318	6.728	HMDB0000092	1118-68-9	653	C01026	673
DL-4-Hydroxyphenyllactic acid	Negative	C9 H10 O4	182.05791	3.711						Reference-312
DL-Stachydrine	Positive	C7 H13 N O2	143.09448	5.19						Reference-837
DL-α-Aminocaprylic acid	Positive	C8 H17 N O2	159.12567	3.448						Reference-1794
Docosahexaenoic Acid	Negative	C22 H32 O2	328.24038	1.231	HMDB0002183	6217-54-5	393183	C06429	445580
Docosapentaenoic Acid	Negative	C22 H34 O2	330.256	1.228
Dodecanoic acid	Negative	C12 H24 O2	200.17768	1.301	HMDB0000638	143-07-7	3756	C02679	3893
D-Ribose 5-phosphate	Negative	C5 H11 O8 P	230.01919	9.416	HMDB0001548	3615-55-2	388313	C00117	439167	Reference-1222
D-Saccharic acid	Negative	C6 H10 O8	210.03768	10.441						Reference-1498
D-Sedoheptulose 7-phosphate	Negative	C7 H15 O10 P	290.04046	10.128	HMDB0001068	2646-35-7	17216052	C00281	22833559	Reference-1503
D-Sphingosine	Negative	C18 H37 N O2	299.28254	1.46						Reference-418
Eicosapentaenoic Acid	Negative	C20 H30 O2	302.22464	1.246	HMDB0001999	10417-94-4	393682	C06428	446284
Ferulic acid	Negative	C10 H10 O4	194.05788	2.793						Reference-421
Gamma-Aminobutyric acid	Negative	C4 H9 N O2	103.06338	8.945	HMDB0000112	56-12-2	116	C00334	119
Gluconic acid	Negative	C6 H12 O7	196.05834	8.494	HMDB0000625	526-95-4	10240	C00257	10690	Reference-1226
Glucosamine	Positive	C6 H13 N O5	179.07915	8.134	HMDB0001514	3416-24-8	388352	C00329	439213
Glucose 6-phosphate	Negative	C6 H13 O9 P	260.02979	10.48	HMDB0001401	56-73-5	5743	C00092	5958
Glycerol 3-phosphate	Negative	C3 H9 O6 P	172.01374	9.314	HMDB0000126	57-03-4	388308	C00093	439162	Reference-1489
Glycerophospho-N-palmitoyl ethanolamine	Negative	C21 H44 N O7 P	453.28614	1.637						Reference-2955
Glycine	Positive	C2 H5 N O2	75.03191	9.246	HMDB0000123	56-40-6	730	C00037	750
Glycyl-L-leucine	Negative	C8 H16 N2 O3	188.11615	7.443						Reference-430
Guanidineacetic acid	Positive	C3 H7 N3 O2	117.05368	9.361						Reference-434
Guanine	Positive	C5 H5 N5 O	151.04912	7.48	HMDB0000132	73-40-5	744	C00242	764	Reference-436
Guanosine	Positive	C10 H13 N5 O5	283.09066	7.487	HMDB0000133	118-00-3	6544	C00387	6802
Guanosine monophosphate	Positive	C10 H14 N5 O8 P	363.05672	10.344	HMDB0001397	85-32-5	6545	C00144	6804
Guvacoline	Positive	C7 H11 N O2	141.07884	2.949						Reference-6135
Hexanoylcarnitine	Positive	C13 H25 N O4	259.17768	2.861	HMDB0000705	6418-78-6	4932273		6426853	Reference-883
Hippuric acid	Negative	C9 H9 N O3	179.05826	2.715	HMDB0000714	495-69-2	451	C01586	464	Reference-439
Histamine	Positive	C5 H9 N3	111.07949	12.506	HMDB0000870	51-45-6	753	C00388	774	Reference-1350
Hypotaurine	Negative	C2 H7 N O2 S	109.01978	8.717	HMDB0000965	300-84-5	96959	C00519	107812	Reference-440
Hypoxanthine	Positive	C5 H4 N4 O	136.0383	4.978	HMDB0000157	68-94-0	768	C00262	790	Reference-441
Indole-3-lactic acid	Negative	C11 H11 N O3	205.07393	2.874						Reference-450
Indole-3-pyruvic acid	Negative	C11 H9 N O3	203.05841	2.742						Reference-448
Indoleacrylic acid	Positive	C11 H9 N O2	187.063	2.743	HMDB0000734	1204-06-4	10607876		15030923
Inosine	Positive	C10 H12 N4 O5	268.07998	6.185	HMDB0000195	58-63-9	5799	C00294	6021	Reference-1234
Inosinic acid	Negative	C10 H13 N4 O8 P	348.04741	9.675	HMDB0000175	131-99-7	8264	C00130	8582
Isoquinoline	Positive	C9 H7 N	129.05774	2.867	HMDB0034244	119-65-3	8098	C06323	8405	Autoprocessed-4078
Jasmonic acid	Negative	C12 H18 O3	210.1257	1.324	HMDB0032797	59366-47-1	4444606	C08491	5281166	Reference-457
L-Acetylcarnitine	Positive	C9 H17 N O4	203.1154	5.854	HMDB0000201	3040-38-8	21243783	C02571	1
L-Alanine	Positive	C3 H7 N O2	89.04757	8.622	HMDB0000161	56-41-7	5735	C00041	5950
L-Anserine	Negative	C10 H16 N4 O3	240.12234	8.262						Reference-1308
L-Arginine	Positive	C6 H14 N4 O2	174.11141	13.806	HMDB0000517	74-79-3	6082	C00062	6322
L-Ascorbic acid 2-sulfate	Negative	C6 H8 O9 S	255.98903	8.627						Reference-1310
L-Asparagine	Negative	C4 H8 N2 O3	132.05352	8.947	HMDB0000168	70-47-3	6031	C00152	6267
L-Aspartic acid	Negative	C4 H7 N O4	133.03753	9.226	HMDB0000191	56-84-8	5745	C00049	5960	Reference-462
L-Carnitine	Positive	C7 H15 N O3	161.10487	7.553	HMDB0000062	541-15-1	2006614	C00318	2724480
L-Cysteine-S-sulfate	Positive	C3 H7 N O5 S2	200.9762	9.872						Reference-465
L-Cystine	Positive	C6 H12 N2 O4 S2	240.02326	9.59	HMDB0000192	56-89-3	60997	C00491	67678	Reference-467
L-Ergothioneine	Positive	C9 H15 N3 O2 S	229.08796	8.574						Reference-907
L-Glutamic acid	Positive	C5 H9 N O4	147.05285	9.014	HMDB0000148	56-86-0	30572	C00025	33032	Reference-470
L-Glutamine	Positive	C5 H10 N2 O3	146.06888	8.893	HMDB0000641	56-85-9	5746	C00064	5961	Reference-1827
L-Glutathione (reduced)	Positive	C10 H17 N3 O6 S	307.08259	11.458						Reference-472
L-Glutathione oxidized	Positive	C20 H32 N6 O12 S2	612.15033	10.723						Reference-471
L-Glyceric acid	Negative	C3 H6 O4	106.0266	6.09	HMDB0006372	28305-26-2	4885497		6326776
L-Histidine	Positive	C6 H9 N3 O2	155.06925	8.686	HMDB0000177	71-00-1	6038	C00135	6274	Reference-473
Linoleic Acid	Negative	C18 H32 O2	280.24033	1.248	HMDB0000673	60-33-3	4444105	C01595	5280450	Reference-2706
L-Isoleucine	Positive	C6 H13 N O2	131.09444	6.221	HMDB0000172	73-32-5	6067	C00407	6306	Reference-2244
L-Kynurenine	Positive	C10 H12 N2 O3	208.0844	6.105	HMDB0000684	2922-83-0	141580	C00328	161166	Reference-478
L-Lactic acid	Negative	C3 H6 O3	90.03171	3.552	HMDB0000190	79-33-4	96860	C00186	107689
L-Leucine	Positive	C6 H13 N O2	131.09442	5.874	HMDB0000687	61-90-5	5880	C00123	6106	Reference-2244
L-Lysine	Positive	C6 H14 N2 O2	146.10533	13.347	HMDB0000182	56-87-1	5747	C00047	5962	Reference-3399
L-Methionine	Negative	C5 H11 N O2 S	149.05109	6.442	HMDB0000696	63-68-3	5907	C00073	6137
L-Phenylalanine	Positive	C9 H11 N O2	165.07873	5.111	HMDB0000159	63-91-2	5910	C00079	6140	Reference-8
L-Proline	Positive	C5 H9 N O2	115.06314	7.242	HMDB0000162	147-85-3	128566	C00148	145742
L-Serine	Positive	C3 H7 N O3	105.04249	9.24	HMDB0000187	56-45-1	5736	C00065	5951	Reference-480
L-Threonine	Positive	C4 H9 N O3	119.05811	8.285	HMDB0000167	72-19-5	6051	C00188	6288	Reference-1826
L-Tryptophan	Positive	C11 H12 N2 O2	204.08956	6.796	HMDB0000929	73-22-3	6066	C00078	6305	Reference-1830
L-Tyrosine	Positive	C9 H11 N O3	181.07361	7.643	HMDB0000158	60-18-4	5833	C00082	6057	Reference-2255
L-Valine	Positive	C5 H11 N O2	117.07876	7.064	HMDB0000883	72-18-4	6050	C00183	6287	Reference-2570
Malic acid	Negative	C4 H6 O5	134.0215	9.982	HMDB0000744	6915-15-7	510	C00711	525
Malonic acid	Negative	C3 H4 O4	104.01104	9.218	HMDB0000691	141-82-2	844	C00383	867	Reference-1319
Methionine sulfoxide	Positive	C5 H11 N O3 S	165.04575	7.703	HMDB0002005	62697-73-8	824		847	Reference-487
Methyl indole-3-acetate	Negative	C11 H11 N O2	189.07907	2.75						Reference-489
Methylimidazoleacetic acid	Positive	C6 H8 N2 O2	140.05832	3.892	HMDB0002820	2625-49-2	68319	C05828	75810	Reference-491
Mevalonic acid	Negative	C6 H12 O4	148.07351	2.705	HMDB0000227	150-97-0	436	C00418	449	Reference-1338
Myo-inositol	Negative	C6 H12 O6	180.06341	9.951	HMDB0000211	87-89-8	10239179	C00137
Myristic Acid	Negative	C14 H28 O2	228.20907	1.275	HMDB0000806	544-63-8	10539	C06424	11005
N6,N6,N6-Trimethyl-L-lysine	Positive	C9 H20 N2 O2	188.15219	12.046	HMDB0001325	19253-88-4	389120	C03793	440120	Reference-909
N6-Acetyl-L-lysine	Positive	C8 H16 N2 O3	188.11571	7.476	HMDB0000206	692-04-6	83801	C02727	92832	Reference-501
N-Acetyl-DL-tryptophan	Negative	C13 H14 N2 O3	246.10047	2.742						Reference-814
N-Acetylglutamic acid	Negative	C7 H11 N O5	189.06375	8.845	HMDB0001138	1188-37-0	180	C00624	185
N-Acetyl-L-alanine	Negative	C5 H9 N O3	131.05819	3.03	HMDB0000766	97-69-8	79449		88064
N-Acetyl-L-aspartic acid	Negative	C6 H9 N O5	175.04811	9.153	HMDB0000812	997-55-7	58576	C01042	65065
N-Acetyl-L-methionine	Negative	C7 H13 N O3 S	191.06168	2.656	HMDB0011745	65-82-7	5945	C02712	6180	Reference-1377
N-Acetyl-L-phenylalanine	Negative	C11 H13 N O3	207.08959	1.726	HMDB0000512	2018-61-3	67404	C03519	74839	Reference-314
N-Acetyl-L-tyrosine	Negative	C11 H13 N O4	223.08448	3.115	HMDB0000866	537-55-3	61606	C01657	68310	Reference-315
N-Acetylneuraminic acid	Negative	C11 H19 N O9	309.10618	7.963	HMDB0000230	131-48-6	392810	C19910	445063	Reference-1249
N-Acetylornithine	Positive	C7 H14 N2 O3	174.10023	7.893	HMDB0003357	6205-08-9	388369	C00437	439232	Reference-513
N-Benzylformamide	Positive	C8 H9 N O	135.06825	7.65						Reference-817
N-Glycolylneuraminic acid	Negative	C11 H19 N O10	325.10108	8.828	HMDB0000833	1113-83-3	110352	C03410	123802	Reference-1380
Nicotinamide	Positive	C6 H6 N2 O	122.04783	2.718						Reference-517
Nicotinamide 1-oxide	Positive	C6 H6 N2 O2	138.04276	3.738						Reference-912
N-Isovalerylglycine	Negative	C7 H13 N O3	159.08956	1.767						Reference-1382
N-α-Acetyl-L-asparagine	Negative	C6 H10 N2 O4	174.06405	6.723						Reference-1384
Oleamide	Positive	C18 H35 N O	281.27128	1.448	HMDB0002117	301-02-0	4446508	C19670	5283387	Reference-530
Oleic Acid	Negative	C18 H34 O2	282.25587	1.239	HMDB0000207	112-80-1	393217	C00712	445639	Reference-10
Oleoyl-L-α-lysophosphatidic acid	Negative	C21 H41 O7 P	436.2592	1.658						Reference-1474
Ornithine	Positive	C5 H12 N2 O2	132.08973	12.538	HMDB0000214	3184-13-2	6026	C00077	6262	Reference-531
Orotic acid	Negative	C5 H4 N2 O4	156.01711	4.465	HMDB0000226	65-86-1	942	C00295	967	Reference-532
Orotidine	Negative	C10 H12 N2 O8	288.05949	7.263	HMDB0000788	314-50-1	83729	C01103	92751	Reference-1346
Oxoglutaric acid	Negative	C5 H6 O5	146.02152	9.653	HMDB0000208	328-50-7	50	C00026	51
Palmitic Acid	Negative	C16 H32 O2	256.2404	1.254	HMDB0000220	57-10-3	960	C00249	985
Palmitoyl sphingomyelin	Positive	C39 H79 N2 O6 P	702.56561	1.409	HMDB0061712					Reference-4865
Palmitoylcarnitine	Positive	C23 H45 N O4	399.33418	1.639						Reference-2936
Pantothenic acid	Negative	C9 H17 N O5	219.11069	3.167	HMDB0000210	79-83-4	963	C00864	988	Reference-536
Pentadecanoic acid	Negative	C15 H30 O2	242.22477	1.266	HMDB0000826	1002-84-2	13249	C16537	13849	Reference-3102
Phenylacetylglycine	Negative	C10 H11 N O3	193.074	2.677	HMDB0000821	500-98-1	61452	C05598	68144	Reference-540
Phenyllactic acid	Negative	C9 H10 O3	166.063	1.749	HMDB0000779	828-01-3	3715	C01479	3848
Phosphoenolpyruvic acid	Positive	C3 H5 O6 P	167.98205	10.925	HMDB0000263	138-08-9	980	C00074	1005
Pipecolic acid	Positive	C6 H11 N O2	129.07883	7.033	HMDB0000070	535-75-1	826	C00408	849	Reference-548
Propionylcarnitine	Positive	C10 H19 N O4	217.131	4.556	HMDB0000824	17298-37-2	96904	C03017	107738	Reference-884
Pseudouridine	Negative	C9 H12 N2 O6	244.06955	6.85	HMDB0000767	1445-07-4	14319	C02067	15047	Reference-333
Pyroglutamic acid	Negative	C5 H7 N O3	129.0426	4.614	HMDB0000267	98-79-3	7127	C01879	7405
Pyruvic acid	Negative	C3 H4 O3	88.01609	2.789	HMDB0000243	127-17-3	1031	C00022	1060	Reference-1264
Quinolinic acid	Negative	C7 H5 N O4	167.02187	9.428	HMDB0000232	89-00-9	1037	C03722	1066
S-Adenosylhomocysteine	Positive	C14 H20 N6 O5 S	384.12017	8.115	HMDB0000939	979-92-0	388301	C00021	439155	Reference-592
S-Adenosylmethionine	Positive	C15 H22 N6 O5 S	398.13573	9.626	HMDB0001185	485-80-3	21169292	C00019	16757548	Reference-896
Skatole	Positive	C9 H9 N	131.0733	6.798						Reference-215
Stearidonic Acid	Negative	C18 H28 O2	276.20909	1.254	HMDB0006547	20290-75-9	4471933	C16300	5312508
Succinic acid	Negative	C4 H6 O4	118.02663	9.411	HMDB0000254	110-15-6	1078	C00042	1110
Sucrose	Negative	C12 H22 O11	342.11636	8.994	HMDB0000258	57-50-1	5768	C00089	5988	Reference-1469
Symmetric dimethylarginine	Positive	C8 H18 N4 O2	202.14273	11.758	HMDB0003334	30344-00-4	147942		169148
Taurine	Negative	C2 H7 N O3 S	125.01458	8.487	HMDB0000251	107-35-7	1091	C00245	1123	Reference-654
Tetradecanedioic acid	Negative	C14 H26 O4	258.18323	1.75	HMDB0000872	821-38-5	12630	C11002	13185	Reference-1652
Thiamine	Positive	C12 H16 N4 O S	264.10355	11.217	HMDB0000235	59-43-8	1098	C00378	1130	Reference-827
Thymidine	Positive	C10 H14 N2 O5	242.08935	2.768	HMDB0000273	50-89-5	5585	C00214	5789	Reference-1230
Thymine	Negative	C5 H6 N2 O2	126.04288	2.774	HMDB0000262	65-71-4	1103	C00178	1135
trans-Cinnamic acid	Negative	C9 H8 O2	148.05243	5.09	HMDB0000930	140-10-3	392447	C00423	444539	Reference-1403
Trigonelline	Positive	C7 H7 N O2	137.04749	6.388	HMDB0000875	535-83-1	5369	C01004	5570	Reference-806
Trimethylamine N-oxide	Positive	C3 H9 N O	75.06826	5.217	HMDB0000925	1184-78-7	1113	C01104	1145
Tropine	Positive	C8 H15 N O	141.11518	2.738						Reference-1275
Uracil	Negative	C4 H4 N2 O2	112.02726	3.215	HMDB0000300	66-22-8	1141	C00106	1174	Reference-2531
Uric acid	Negative	C5 H4 N4 O3	168.02829	7.514	HMDB0000289	69-93-2	1142	C00366	1175	Reference-753
Uridine	Negative	C9 H12 N2 O6	244.06953	4.699	HMDB0000296	58-96-8	5807	C00299	6029	Reference-1408
Uridine 5'-monophosphate	Negative	C9 H13 N2 O9 P	324.03611	9.384	HMDB0000288	58-97-9	5808	C00105	6030
Xanthine	Negative	C5 H4 N4 O2	152.03339	6.265	HMDB0000292	69-89-6	1151	C00385	1188	Reference-781
Xanthosine	Negative	C10 H12 N4 O6	284.07574	7.282	HMDB0000299	146-80-5	58484	C01762	64959	Reference-1429
β-D-Glucopyranuronic acid	Negative	C6 H10 O7	194.04267	9.611						Reference-1214
δ-Ribono-1,4-lactone	Negative	C5 H8 O5	148.03719	8.757						Reference-371
Υ-L-Glutamyl-L-glutamic acid	Positive	C10 H16 N2 O7	276.09493	10.469						Reference-1223
METABOLITES_END
#END