#METABOLOMICS WORKBENCH kmpruss_20201211_153021 DATATRACK_ID:2358 STUDY_ID:ST001633 ANALYSIS_ID:AN002669
VERSION                          	1
CREATED_ON                       	02-08-2024
#PROJECT
PR:PROJECT_TITLE                 	Metabolic interactions between gut microbiota and the mammalian host
PR:PROJECT_SUMMARY               	Untargeted metabolomics performed on various host compartments under different
PR:PROJECT_SUMMARY               	colonization states in gnotobiotic mice.
PR:INSTITUTE                     	Stanford University
PR:LABORATORY                    	Dodd
PR:LAST_NAME                     	Pruss
PR:FIRST_NAME                    	Kali
PR:ADDRESS                       	300 Pasteur Drive, Lane 235
PR:EMAIL                         	kmpruss@stanford.edu
PR:PHONE                         	6507212961
PR:DOI                           	http://dx.doi.org/10.21228/M8F39C
#STUDY
ST:STUDY_TITLE                   	Aromatic amino acid metabolism by the anaerobic gut bacterium Clostridium
ST:STUDY_TITLE                   	sporogenes (part-II)
ST:STUDY_SUMMARY                 	Germ-free MCAD-/- mice or MCAD+/+ controls were mono-colonized with wild-type
ST:STUDY_SUMMARY                 	Clostridium sporogenes. Urine was collected for untargeted LC-QTOF analysis.
ST:INSTITUTE                     	Stanford University
ST:LABORATORY                    	Dodd
ST:LAST_NAME                     	Pruss
ST:FIRST_NAME                    	Kali
ST:ADDRESS                       	300 Pasteur Drive, Lane 235
ST:EMAIL                         	kmpruss@stanford.edu
ST:PHONE                         	6507212961
ST:SUBMIT_DATE                   	2020-12-11
#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]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	13	Mouse_Genotype:MCAD-/- | Treatment:Cs	RAW_FILE_NAME=13
SUBJECT_SAMPLE_FACTORS           	-	14	Mouse_Genotype:MCAD-/- | Treatment:Cs	RAW_FILE_NAME=14
SUBJECT_SAMPLE_FACTORS           	-	15	Mouse_Genotype:MCAD-/- | Treatment:Cs	RAW_FILE_NAME=15
SUBJECT_SAMPLE_FACTORS           	-	23	Mouse_Genotype:MCAD-/- | Treatment:Cs	RAW_FILE_NAME=23
SUBJECT_SAMPLE_FACTORS           	-	24	Mouse_Genotype:MCAD-/- | Treatment:Cs	RAW_FILE_NAME=24
SUBJECT_SAMPLE_FACTORS           	-	33	Mouse_Genotype:MCAD-/- | Treatment:Cs	RAW_FILE_NAME=33
SUBJECT_SAMPLE_FACTORS           	-	34	Mouse_Genotype:MCAD-/- | Treatment:Cs	RAW_FILE_NAME=34
SUBJECT_SAMPLE_FACTORS           	-	35	Mouse_Genotype:MCAD-/- | Treatment:Cs	RAW_FILE_NAME=35
SUBJECT_SAMPLE_FACTORS           	-	36	Mouse_Genotype:MCAD-/- | Treatment:Cs	RAW_FILE_NAME=36
SUBJECT_SAMPLE_FACTORS           	-	37	Mouse_Genotype:MCAD-/- | Treatment:Cs	RAW_FILE_NAME=37
SUBJECT_SAMPLE_FACTORS           	-	38	Mouse_Genotype:MCAD-/- | Treatment:Cs	RAW_FILE_NAME=38
SUBJECT_SAMPLE_FACTORS           	-	39	Mouse_Genotype:MCAD-/- | Treatment:Cs	RAW_FILE_NAME=39
SUBJECT_SAMPLE_FACTORS           	-	10	Mouse_Genotype:MCAD+/+ | Treatment:Cs	RAW_FILE_NAME=10
SUBJECT_SAMPLE_FACTORS           	-	11	Mouse_Genotype:MCAD+/+ | Treatment:Cs	RAW_FILE_NAME=11
SUBJECT_SAMPLE_FACTORS           	-	12	Mouse_Genotype:MCAD+/+ | Treatment:Cs	RAW_FILE_NAME=12
SUBJECT_SAMPLE_FACTORS           	-	16	Mouse_Genotype:MCAD+/+ | Treatment:Cs	RAW_FILE_NAME=16
SUBJECT_SAMPLE_FACTORS           	-	17	Mouse_Genotype:MCAD+/+ | Treatment:Cs	RAW_FILE_NAME=17
SUBJECT_SAMPLE_FACTORS           	-	18	Mouse_Genotype:MCAD+/+ | Treatment:Cs	RAW_FILE_NAME=18
SUBJECT_SAMPLE_FACTORS           	-	19	Mouse_Genotype:MCAD+/+ | Treatment:Cs	RAW_FILE_NAME=19
SUBJECT_SAMPLE_FACTORS           	-	20	Mouse_Genotype:MCAD+/+ | Treatment:Cs	RAW_FILE_NAME=20
SUBJECT_SAMPLE_FACTORS           	-	21	Mouse_Genotype:MCAD+/+ | Treatment:Cs	RAW_FILE_NAME=21
SUBJECT_SAMPLE_FACTORS           	-	22	Mouse_Genotype:MCAD+/+ | Treatment:Cs	RAW_FILE_NAME=22
SUBJECT_SAMPLE_FACTORS           	-	9	Mouse_Genotype:MCAD+/+ | Treatment:Cs	RAW_FILE_NAME=9
SUBJECT_SAMPLE_FACTORS           	-	43	Mouse_Genotype:MCAD-/- | Treatment:GF	RAW_FILE_NAME=43
SUBJECT_SAMPLE_FACTORS           	-	44	Mouse_Genotype:MCAD-/- | Treatment:GF	RAW_FILE_NAME=44
SUBJECT_SAMPLE_FACTORS           	-	45	Mouse_Genotype:MCAD-/- | Treatment:GF	RAW_FILE_NAME=45
SUBJECT_SAMPLE_FACTORS           	-	46	Mouse_Genotype:MCAD-/- | Treatment:GF	RAW_FILE_NAME=46
SUBJECT_SAMPLE_FACTORS           	-	47	Mouse_Genotype:MCAD-/- | Treatment:GF	RAW_FILE_NAME=47
SUBJECT_SAMPLE_FACTORS           	-	48	Mouse_Genotype:MCAD-/- | Treatment:GF	RAW_FILE_NAME=48
SUBJECT_SAMPLE_FACTORS           	-	49	Mouse_Genotype:MCAD-/- | Treatment:GF	RAW_FILE_NAME=49
SUBJECT_SAMPLE_FACTORS           	-	5	Mouse_Genotype:MCAD-/- | Treatment:GF	RAW_FILE_NAME=5
SUBJECT_SAMPLE_FACTORS           	-	50	Mouse_Genotype:MCAD-/- | Treatment:GF	RAW_FILE_NAME=50
SUBJECT_SAMPLE_FACTORS           	-	51	Mouse_Genotype:MCAD-/- | Treatment:GF	RAW_FILE_NAME=51
SUBJECT_SAMPLE_FACTORS           	-	52	Mouse_Genotype:MCAD-/- | Treatment:GF	RAW_FILE_NAME=52
SUBJECT_SAMPLE_FACTORS           	-	6	Mouse_Genotype:MCAD-/- | Treatment:GF	RAW_FILE_NAME=6
SUBJECT_SAMPLE_FACTORS           	-	7	Mouse_Genotype:MCAD-/- | Treatment:GF	RAW_FILE_NAME=7
SUBJECT_SAMPLE_FACTORS           	-	8	Mouse_Genotype:MCAD-/- | Treatment:GF	RAW_FILE_NAME=8
SUBJECT_SAMPLE_FACTORS           	-	1	Mouse_Genotype:MCAD+/+ | Treatment:GF	RAW_FILE_NAME=1
SUBJECT_SAMPLE_FACTORS           	-	2	Mouse_Genotype:MCAD+/+ | Treatment:GF	RAW_FILE_NAME=2
SUBJECT_SAMPLE_FACTORS           	-	25	Mouse_Genotype:MCAD+/+ | Treatment:GF	RAW_FILE_NAME=25
SUBJECT_SAMPLE_FACTORS           	-	26	Mouse_Genotype:MCAD+/+ | Treatment:GF	RAW_FILE_NAME=26
SUBJECT_SAMPLE_FACTORS           	-	27	Mouse_Genotype:MCAD+/+ | Treatment:GF	RAW_FILE_NAME=27
SUBJECT_SAMPLE_FACTORS           	-	28	Mouse_Genotype:MCAD+/+ | Treatment:GF	RAW_FILE_NAME=28
SUBJECT_SAMPLE_FACTORS           	-	29	Mouse_Genotype:MCAD+/+ | Treatment:GF	RAW_FILE_NAME=29
SUBJECT_SAMPLE_FACTORS           	-	3	Mouse_Genotype:MCAD+/+ | Treatment:GF	RAW_FILE_NAME=3
SUBJECT_SAMPLE_FACTORS           	-	30	Mouse_Genotype:MCAD+/+ | Treatment:GF	RAW_FILE_NAME=30
SUBJECT_SAMPLE_FACTORS           	-	31	Mouse_Genotype:MCAD+/+ | Treatment:GF	RAW_FILE_NAME=31
SUBJECT_SAMPLE_FACTORS           	-	32	Mouse_Genotype:MCAD+/+ | Treatment:GF	RAW_FILE_NAME=32
SUBJECT_SAMPLE_FACTORS           	-	4	Mouse_Genotype:MCAD+/+ | Treatment:GF	RAW_FILE_NAME=4
SUBJECT_SAMPLE_FACTORS           	-	40	Mouse_Genotype:MCAD+/+ | Treatment:GF	RAW_FILE_NAME=40
SUBJECT_SAMPLE_FACTORS           	-	41	Mouse_Genotype:MCAD+/+ | Treatment:GF	RAW_FILE_NAME=41
#COLLECTION
CO:COLLECTION_SUMMARY            	MCAD-/- mice were re-derived as germ-free (GF) for the purpose of this study.
CO:COLLECTION_SUMMARY            	MCAD-/- mice or MCAD+/+ controls were maintained in sterile gnotobiotic
CO:COLLECTION_SUMMARY            	isolators or cages with HEPA-filtered air supply. Urine from GF MCAD-/- and
CO:COLLECTION_SUMMARY            	MCAD+/+ mice was collected under sterile conditions. Seven days subsequent, mice
CO:COLLECTION_SUMMARY            	were mono-colonized with wild-type C. sporogenes (Cs) by gavage of 200 µL
CO:COLLECTION_SUMMARY            	saturated overnight culture. Urine was collected one week after colonization. C.
CO:COLLECTION_SUMMARY            	sporogenes colonization was verified with serial dilution plating. Urine samples
CO:COLLECTION_SUMMARY            	were immediately frozen on dry ice and stored under -80 oC until analysis.
CO:SAMPLE_TYPE                   	Urine
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	MCAD-/- mice were re-derived as germ-free (GF) for the purpose of this study.
TR:TREATMENT_SUMMARY             	MCAD-/- mice or MCAD+/+ controls were maintained in sterile gnotobiotic
TR:TREATMENT_SUMMARY             	isolators or cages with HEPA-filtered air supply. Urine from GF MCAD-/- and
TR:TREATMENT_SUMMARY             	MCAD+/+ mice was collected under sterile conditions. Seven days subsequent, mice
TR:TREATMENT_SUMMARY             	were mono-colonized with wild-type C. sporogenes (Cs) by gavage of 200 µL
TR:TREATMENT_SUMMARY             	saturated overnight culture. Urine was collected one week after colonization. C.
TR:TREATMENT_SUMMARY             	sporogenes colonization was verified with serial dilution plating.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	. Mouse urine samples (2.5 μL) were diluted with LC-MS grade water (5 μL) and
SP:SAMPLEPREP_SUMMARY            	mixed with internal standard (7.5 μL, d3-creatinine,1 mM; d9-phenylpropionic
SP:SAMPLEPREP_SUMMARY            	acid, 0.2 mM; 2,2-d2-hippuric acid, 0.2 mM), then 60 μL of extraction solvent
SP:SAMPLEPREP_SUMMARY            	containing reference standards (d7-glucose, d3-methionine,
SP:SAMPLEPREP_SUMMARY            	L-4-hydroxyphenyl-d4-alanine, d5-hippuric acid, d5-tryptophan, d3-leucine,
SP:SAMPLEPREP_SUMMARY            	di-n-octyl phthalate-3,4,5,6-d4, d19-decanoic acid, d15-octanoic acid,
SP:SAMPLEPREP_SUMMARY            	d27-tetradecanoic acid, 2-flurophenylglycine, d9-carnitine in methanol) was
SP:SAMPLEPREP_SUMMARY            	added to precipitate proteins. The solution was vortexed, then the plate was
SP:SAMPLEPREP_SUMMARY            	centrifuged at 15,000 x g for 5 min at 4 C. Supernatant (60 μL) was
SP:SAMPLEPREP_SUMMARY            	transferred to a new plate and 20 μL of each was diluted with 60 μL LC-MS
SP:SAMPLEPREP_SUMMARY            	grade water. Three procedure blanks were included using the same preparation
SP:SAMPLEPREP_SUMMARY            	method with LC-MS water (2.5 μL) instead of urine sample. Quality controls (QC)
SP:SAMPLEPREP_SUMMARY            	were pooled from each LC-MS ready sample.
#CHROMATOGRAPHY
CH:INSTRUMENT_NAME               	Agilent 1290 Infinity II UPLC
CH:COLUMN_NAME                   	Waters BEH C18 (100 x 2.1mm,1.7um)
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6545XT QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:MS_COMMENTS                   	Acquisition was done in All-Ions fragmentation mode using collision energies of
MS:MS_COMMENTS                   	0, 20, and 40 eV. Suspect screening was performed with MS-DIAL (version 4.24)
MS:MS_COMMENTS                   	and MS-CleanR. Peak height was normalized with creatinine
MS:ION_MODE                      	UNSPECIFIED
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Peak height normalized with creatinine
MS_METABOLITE_DATA_START
Samples	13	14	15	23	24	33	34	35	36	37	38	39	10	11	12	16	17	18	19	20	21	22	9	43	44	45	46	47	48	49	5	50	51	52	6	7	8	1	2	25	26	27	28	29	3	30	31	32	4	40	41
Factors	Mouse_Genotype:MCAD-/- | Treatment:Cs	Mouse_Genotype:MCAD-/- | Treatment:Cs	Mouse_Genotype:MCAD-/- | Treatment:Cs	Mouse_Genotype:MCAD-/- | Treatment:Cs	Mouse_Genotype:MCAD-/- | Treatment:Cs	Mouse_Genotype:MCAD-/- | Treatment:Cs	Mouse_Genotype:MCAD-/- | Treatment:Cs	Mouse_Genotype:MCAD-/- | Treatment:Cs	Mouse_Genotype:MCAD-/- | Treatment:Cs	Mouse_Genotype:MCAD-/- | Treatment:Cs	Mouse_Genotype:MCAD-/- | Treatment:Cs	Mouse_Genotype:MCAD-/- | Treatment:Cs	Mouse_Genotype:MCAD+/+ | Treatment:Cs	Mouse_Genotype:MCAD+/+ | Treatment:Cs	Mouse_Genotype:MCAD+/+ | Treatment:Cs	Mouse_Genotype:MCAD+/+ | Treatment:Cs	Mouse_Genotype:MCAD+/+ | Treatment:Cs	Mouse_Genotype:MCAD+/+ | Treatment:Cs	Mouse_Genotype:MCAD+/+ | Treatment:Cs	Mouse_Genotype:MCAD+/+ | Treatment:Cs	Mouse_Genotype:MCAD+/+ | Treatment:Cs	Mouse_Genotype:MCAD+/+ | Treatment:Cs	Mouse_Genotype:MCAD+/+ | Treatment:Cs	Mouse_Genotype:MCAD-/- | Treatment:GF	Mouse_Genotype:MCAD-/- | Treatment:GF	Mouse_Genotype:MCAD-/- | Treatment:GF	Mouse_Genotype:MCAD-/- | Treatment:GF	Mouse_Genotype:MCAD-/- | Treatment:GF	Mouse_Genotype:MCAD-/- | Treatment:GF	Mouse_Genotype:MCAD-/- | Treatment:GF	Mouse_Genotype:MCAD-/- | Treatment:GF	Mouse_Genotype:MCAD-/- | Treatment:GF	Mouse_Genotype:MCAD-/- | Treatment:GF	Mouse_Genotype:MCAD-/- | Treatment:GF	Mouse_Genotype:MCAD-/- | Treatment:GF	Mouse_Genotype:MCAD-/- | Treatment:GF	Mouse_Genotype:MCAD-/- | Treatment:GF	Mouse_Genotype:MCAD+/+ | Treatment:GF	Mouse_Genotype:MCAD+/+ | Treatment:GF	Mouse_Genotype:MCAD+/+ | Treatment:GF	Mouse_Genotype:MCAD+/+ | Treatment:GF	Mouse_Genotype:MCAD+/+ | Treatment:GF	Mouse_Genotype:MCAD+/+ | Treatment:GF	Mouse_Genotype:MCAD+/+ | Treatment:GF	Mouse_Genotype:MCAD+/+ | Treatment:GF	Mouse_Genotype:MCAD+/+ | Treatment:GF	Mouse_Genotype:MCAD+/+ | Treatment:GF	Mouse_Genotype:MCAD+/+ | Treatment:GF	Mouse_Genotype:MCAD+/+ | Treatment:GF	Mouse_Genotype:MCAD+/+ | Treatment:GF	Mouse_Genotype:MCAD+/+ | Treatment:GF	
1-Methyladenosine	0.0400	0.0500	0.0700	0.0700	0.0500	0.0600	0.0900	0.0400	0.0600	0.0800	0.0700	0.0700	0.0500	0.0700	0.0600	0.0500	0.0300	0.0600	0.0400	0.0700	0.0500	0.0700	0.0700	0.0500	0.0400	0.0600	0.0600	0.0800	0.0900	0.0500	0.0600	0.0600	0.0600	0.0600	0.0600	0.0600	0.0400	0.0500	0.0400	0.0500	0.0500	0.0600	0.0800	0.0700	0.0500	0.0600	0.0600	0.0500	0.0500	0.0600	0.0600
2_4-Dihydroxybutanoic acid	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100
2_6-Dihydroxybenzoic acid	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100		0.0100		0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100		0.0100		0.0100	0.0100	0.0100				0.0100	0.0100	
2-Aminobutyric acid (or isomers)			0.0100			0.0100	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100					0.0100				0.0100	0.0100	0.0100	0.0100	0.0100	0.0100								0.0100				0.0100	0.0100	0.0100	0.0100								0.0100		
2-Hydroxy-2-methylbutanoic acid						0.0100		0.0100	0.0100	0.0100						0.0100	0.0100				0.0100					0.0100														0.0100	0.0100		0.0100				0.0200				
2-Hydroxy-3-methylbutyric acid	0.0100	0.0100	0.0100	0.0100	0.0100		0.0200	0.0100			0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0300	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100								0.0200				0.0200	0.0200	0.0100	0.0100	0.0100						0.0100				0.0200		
2-Hydroxybutyric Acid			0.0100	0.0100		0.0200		0.0200	0.0200	0.0100	0.0100	0.0100				0.0100	0.0300				0.0100	0.0100		0.0100		0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100						0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100		0.0100	0.0100
2-Hydroxyethanesulfonic acid	0.0600	0.0600	0.0600	0.0700	0.0500	0.0800	0.1300	0.0600	0.0600	0.1000	0.1000	0.0900	0.0500	0.0900	0.0600	0.0800	0.0600	0.0800	0.0600	0.0900	0.0700	0.1200	0.0900	0.0800	0.0900	0.1800	0.1900	0.1200	0.2500	0.1100	0.1400	0.1200	0.1200	0.1000	0.1600	0.1200	0.1300	0.1000	0.0700	0.0900	0.1000	0.1300	0.1200	0.1100	0.0900	0.1500	0.2400	0.1000	0.1400	0.0900	0.1600
2-Hydroxyphenylacetate	0.0200	0.0200	0.0100	0.0100	0.0100	0.0200	0.0200	0.0100	0.0200	0.0200	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0200	0.0200	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100
2-Ketoisovaleric acid	0.0200	0.0300	0.0300	0.0300	0.0300	0.0900	0.0700	0.0500	0.0800	0.1000	0.0400	0.0300	0.0200	0.0300	0.0200	0.1000	0.0600	0.0300	0.0300	0.0300	0.0900	0.0400	0.0400	0.0700	0.0500	0.0800	0.0900	0.0400	0.1100	0.0700	0.0500	0.1100	0.0500	0.0700	0.0600	0.0500	0.0400	0.0400	0.0300	0.0400	0.0800	0.0600	0.0700	0.0700	0.0400	0.0700	0.0600	0.0800	0.0500	0.0600	0.0900
2-Methylbutyrylglycine	0.0400	0.0400	0.0400	0.0300	0.0300	0.0100	0.0700	0.0200	0.0100	0.0200	0.0300	0.0400	0.0300	0.0500	0.0300	0.0100	0.0200	0.0700	0.0500	0.0600	0.0100	0.0700	0.0700	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0500	0.0100	0.0100	0.0100	0.0300	0.0600	0.0600	0.0600	0.0600	0.0100	0.0100	0.0100	0.0200	0.0100	0.0700	0.0100	0.0200	0.0100	0.1000	0.0100	0.0100
2-Methylhippuric acid	0.0500	0.0500	0.0600	0.0600	0.0600	0.0200	0.1800	0.0200	0.0200	0.0400	0.0600	0.0400	0.0800	0.0800	0.0600	0.0400	0.0500	0.1900	0.1100	0.1500	0.0400	0.1500	0.1700	0.0100	0.0200	0.0400	0.0400	0.0300	0.0500	0.0300	0.0800	0.0300	0.0300	0.0300	0.1000	0.0700	0.0500	0.1200	0.1600	0.0400	0.0300	0.0300	0.0500	0.0300	0.1500	0.0300	0.0700	0.0500	0.1600	0.0300	0.0500
3_4-Dihydroxyhydrocinnamic acid	0.0200	0.0100	0.0200	0.0100	0.0100	0.0100	0.0200	0.0100	0.0200	0.0200	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0200	0.0200	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0200	0.0100	0.0200	0.0100	0.0200	0.0100	0.0100
3-(4-Hydroxyphenyl)Lactate	0.0200	0.0300	0.0200	0.0100	0.0300	0.0100	0.0400	0.0100	0.0100	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0300	0.0100	0.0200	0.0100	0.0300	0.0300			0.0100		0.0100			0.0300				0.0200	0.0400	0.0300	0.0200	0.0300					0.0100	0.0300		0.0100		0.0300		
3-(4-Hydroxyphenyl)propionic acid	0.0800	0.1500	0.2700	0.1300	0.0400	0.1400	0.1400	0.2300	0.2200	0.2200	0.1300	0.2400	0.0500	0.0400	0.0300	0.0500	0.1800	0.0500	0.0200	0.0700	0.1000	0.0700	0.0500																												
3-(4-Hydroxyphenyl)pyruvic acid	0.0200	0.0400	0.0300	0.0200	0.0200	0.0600	0.0500	0.0800	0.0600	0.0500	0.0400	0.0400	0.0200	0.0200	0.0200	0.0300	0.0500	0.0200	0.0200	0.0300	0.0500	0.0200	0.0300	0.0400	0.0200	0.0700	0.0200	0.0100	0.0200	0.0200	0.0500	0.0200	0.0100	0.0200	0.0300	0.0500	0.0500	0.0300	0.0300	0.0300	0.0300	0.0200	0.0100	0.0200	0.0400	0.0100	0.0500	0.0300	0.0400	0.0300	0.0200
3_5-Dihydroxybenzoic acid						0.0100	0.0100		0.0100	0.0100							0.0100				0.0100		0.0100			0.0100										0.0100					0.0100							0.0100	0.0100		
3-Aminosalicylic acid			0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100			0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100																												
3-Hydroxy-3-Methylglutarate								0.0100									0.0100							0.0100		0.0200			0.0100											0.0100				0.0100			0.0200				
3-Methylglutaconic acid																																																			
3-Methylhistamine	0.0100	0.0200	0.0200	0.0200	0.0100	0.0600	0.0300	0.0200	0.1100	0.0400	0.0300	0.0200	0.0100	0.0200	0.0300	0.0200	0.0200	0.0200	0.0200	0.0200	0.0400	0.0200	0.0200	0.0200	0.0100	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0500	0.0200	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0300	0.0200	0.0100	0.0200	0.0300	0.0100	0.0200	0.0100	0.0300	0.0100	0.0300	0.0200
3-Methyl-L-Histidine	0.0200	0.0200	0.0200	0.0200	0.0200	0.0100	0.0200	0.0100	0.0100	0.0100	0.0200	0.0200	0.0200	0.0200	0.0200	0.0100	0.0200	0.0300	0.0200	0.0200	0.0200	0.0200	0.0300	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0300	0.0300	0.0200	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0200	0.0200	0.0100		0.0100	0.0200		0.0100
3-Phenyllactic acid	0.0200	0.0300	0.0100	0.0100	0.0200	0.0100	0.0200	0.0200	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0300	0.0500	0.0200	0.0200	0.0100	0.0300	0.0200	0.0200					0.0100			0.0200				0.0100	0.0300	0.0200	0.0100	0.0200					0.0100	0.0100				0.0100		
3-Ureidopropionate	0.2200	0.1700	0.1300	0.3600	0.1100	0.2900	0.1800	0.2400	0.2900	0.2800	0.2100	0.1500	0.0900	0.0700	0.0700	0.2500	0.2300	0.1400	0.1000	0.0900	0.2000	0.0900	0.1200	0.1400	0.1200	0.1500	0.1100	0.1500	0.1900	0.1400	0.3300	0.1800	0.1600	0.1100	0.1000	0.1900	0.1100	0.0700	0.1000	0.1600	0.1400	0.1400	0.1300	0.2000	0.0700	0.1200	0.2600	0.1200	0.0600	0.1400	0.0900
4-Acetamidobutanoate	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100		0.0100	0.0100	0.0100					0.0100	0.0100		0.0100			0.0100	0.0100	0.0100	0.0100	
4-Acetamidophenol	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0200	0.0200	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0200	0.0100		0.0100			0.0100		0.0100	0.0100			0.0100	0.0100	0.0100	0.0100	0.0100	0.0100					0.0200	0.0100			0.0100	0.0100	0.0100	
4-Guanidino butanoate	0.2800	0.3000	0.2400	0.2800	0.3200	0.2900	0.2200	0.2600	0.3500	0.3100	0.2500	0.3000	0.2600	0.2500	0.2800	0.3200	0.2500	0.3100	0.3000	0.2700	0.2800	0.2500	0.2800	0.1700	0.1600	0.1300	0.1000	0.1600	0.0900	0.1300	0.1500	0.1200	0.1300	0.1500	0.1200	0.1700	0.1300	0.2000	0.2300	0.1300	0.1400	0.1000	0.1500	0.1400	0.1900	0.1100	0.0800	0.1400	0.1900	0.1200	0.1000
4-Hydroxybenzoic acid	0.0200	0.0200	0.0400	0.0400	0.0100	0.0300	0.0300	0.0200	0.0300	0.0300	0.0300	0.0500	0.0200	0.0300	0.0200	0.0200	0.0300	0.0300	0.0200	0.0500	0.0200	0.0500	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	
4-Hydroxyhippuric acid	0.0400	0.0400	0.0500	0.0700	0.0300	0.0500	0.0700	0.0100	0.0300	0.0500	0.0500	0.0600	0.0600	0.0700	0.0500	0.0800	0.0300	0.0700	0.0900	0.0800	0.0500	0.0900	0.0500		0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0200	0.0200	0.0200	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100
4-Hydroxyphenylacetate	0.0200	0.0100	0.0200	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100			0.0100	0.0100	0.0200	0.0100		0.0100	0.0100	0.0200	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100		0.0100	0.0200			0.0100	0.0100	0.0100	
4-Hydroxyphenylacetylglycine																																																			
4-Hydroxyphenylpropionylglycine	0.1700	0.3500	0.2700	0.4500	0.2400	0.4000	0.5400	0.0900	0.2100	0.4900	0.3500	0.2700	0.2400	0.2800	0.1700	0.1900	0.0800	0.2100	0.2400	0.2300	0.1500	0.3200	0.3300																												
4-Imidazoleacetic Acid	0.0100	0.0100	0.0100	0.0200	0.0100	0.0200	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100
4-Methyl-2-Oxovaleric Acid	0.1600	0.2400	0.1700	0.1900	0.2200	0.5700	0.4800	0.3800	0.5400	0.5300	0.2800	0.2200	0.1500	0.2000	0.1600	0.4800	0.3100	0.2600	0.1900	0.2500	0.5400	0.3300	0.3200	0.4500	0.2800	0.5700	0.5000	0.1500	0.5500	0.3500	0.4100	0.5800	0.3100	0.4500	0.3000	0.4100	0.2500	0.3000	0.3000	0.2700	0.4800	0.3700	0.3600	0.4900	0.2900	0.4100	0.5200	0.4800	0.4000	0.3800	0.5300
4-Pyridoxate																												0.0100		0.0100																	0.0100				
5_6-Dihydrouracil	0.0200	0.0200	0.0200	0.0500	0.0200	0.0300	0.0300	0.0700	0.0400	0.0300	0.0300	0.0200	0.0100	0.0200	0.0200	0.0200	0.0900	0.0200	0.0100	0.0200	0.0200	0.0200	0.0200	0.0400	0.0100	0.0600	0.0100	0.0300	0.0200	0.0100	0.0200	0.0200	0.0200	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0200	0.0200	0.0200	0.0200	0.0300	0.0200	0.0100	0.0700	0.0200	0.0100	0.0200	0.0100
5-Aminovaleric acid	0.0200	0.0800	0.0800	0.0800	0.0300	0.0600	0.0900	0.0500	0.0500	0.1100	0.0600	0.0800	0.0600	0.0600	0.0400	0.1000	0.1000	0.0800	0.1100	0.0700	0.0800	0.1400	0.0600																												
5-Hydroxy-L-Tryptophan				0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100
5-Hydroxymethyl-2-furancarboxylic acid	0.0100	0.0100		0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100			0.0100		0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200		0.0100	0.0100	0.0100	0.0100	0.0100	
Acetyl-L-carnitine	0.0400	0.0400	0.0600	0.0200	0.0100	0.0200	0.0300	0.0300	0.0200	0.0500	0.0500	0.0200	0.0200	0.0300	0.0200	0.0300	0.0300	0.0500	0.0200	0.0300	0.0200	0.0700	0.0900	0.0100	0.0100	0.0400	0.0200	0.0300	0.0800	0.0400	0.0300	0.0100	0.0100	0.0500	0.0200	0.0300	0.0100	0.0300	0.0300	0.0400	0.0200	0.0300	0.0500	0.0300	0.0400	0.0400	0.0200	0.0200	0.0500	0.0200	0.0300
Adenosine	0.0100	0.0200	0.0200	0.0300	0.0200	0.0300	0.0300	0.0300	0.0400	0.0400	0.0300	0.0300	0.0100	0.0300	0.0200	0.0300	0.0300	0.0300	0.0200	0.0300		0.0300	0.0300	0.0200	0.0200	0.0300	0.0400	0.0300	0.0400	0.0300	0.0300	0.0300	0.0300	0.0300	0.0300	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0300	0.0200	0.0200	0.0200	0.0300	0.0400	0.0300	0.0300	0.0200	0.0200
Adenosine 3^_5^-Cyclic Monophosphate		0.0100		0.0100		0.0100	0.0100			0.0100	0.0100	0.0100								0.0100		0.0100	0.0100				0.0100	0.0100	0.0100		0.0100				0.0100	0.0100	0.0100	0.0100					0.0100		0.0100		0.0100		0.0100		
Adipic acid						0.0100		0.0100	0.0100	0.0100						0.0100	0.0200				0.0100			0.0200	0.0100	0.0300	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0200	0.0100	0.0100	0.0100	0.0100
Allantoin	0.7100	0.6600	0.7700	0.7800	0.6100	0.7600	0.8500	0.4700	0.8100	0.7900	0.8400	0.7200	0.6000	0.6600	0.7200	0.8500	0.5300	0.7800	0.6800	0.7200	0.7700	0.8100	0.7900	0.5100	0.6200	0.7100	0.8700	0.7900	0.8400	0.6800	0.8700	0.7500	0.8300	0.7200	0.8300	0.9000	0.6800	0.7800	0.6700	0.7400	0.7800	0.7500	0.8200	0.7200	0.6600	0.7200	0.7000	0.7800	0.8500	0.7600	0.7300
Alpha-Aminoadipate						0.0100		0.0200	0.0200	0.0100						0.0100	0.0400				0.0300			0.0200	0.0100	0.0100		0.0100	0.0100	0.0100			0.0100	0.0100	0.0100					0.0100	0.0100	0.0100	0.0100	0.0100	0.0100			0.0100		0.0100	0.0100
Alpha-D-Glucose 1-Phosphate (or isomers)	0.0100	0.0100		0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100		0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	
alpha-Ketoglutaric acid								0.0400																0.0100		0.6100	0.0100	0.0100												0.0300	0.0100	0.0100	0.0100	0.0300			1.1500	0.0100	0.0100		0.1100
Azelaic Acid	0.0400	0.0300	0.0300	0.0400	0.0300	0.0200	0.0300	0.0300	0.0200	0.0200	0.0300	0.0300	0.0200	0.0200	0.0200	0.0300	0.0600	0.0400	0.0300	0.0500	0.0400	0.0400	0.0400	0.0300	0.0200	0.0300	0.0200	0.0200	0.0200	0.0200	0.0300	0.0200	0.0200	0.0200	0.0300	0.0300	0.0300	0.0400	0.0400	0.0200	0.0200	0.0200	0.0200	0.0200	0.0500	0.0200	0.0200	0.0200	0.0300	0.0100	0.0100
Beta-N-Acetylglucosamine (or isomers)	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100
beta-Pseudouridine	0.0400	0.0400	0.0400	0.0400	0.0400	0.0100	0.0300	0.0200	0.0200	0.0200	0.0300	0.0400	0.0200	0.0200	0.0300	0.0500	0.0400	0.0300	0.0300	0.0200	0.0400	0.0200	0.0200	0.0400	0.0300	0.0400	0.0200	0.0200	0.0300	0.0100	0.0300	0.0500	0.0400	0.0300	0.0200	0.0300	0.0200	0.0300	0.0200	0.0400	0.0400	0.0200	0.0600	0.0200	0.0400	0.0300	0.0200	0.0200	0.0200	0.0200	0.0400
Cadaverine		0.0100	0.0100	0.0100	0.0100		0.0100	0.0100										0.0100	0.0100	0.0100		0.0100	0.0200																0.0100												
Capryloyl glycine	0.2800	0.3800	0.3200	0.2100	0.2800	0.3300	0.6600	0.3900	0.3300	0.3700	0.4300	0.3100	0.0200	0.0300	0.0200	0.0200	0.0300	0.0500	0.0200	0.0200	0.0300	0.0400	0.0800	0.4500	0.1900	0.6800	0.2200	0.1000	0.3100	0.2600	0.3900	0.3900	0.1900	0.3100	0.2000	0.4600	0.2700	0.0300	0.0400	0.0300	0.0200	0.0200	0.0200	0.0200	0.0500	0.0200	0.0500	0.0200	0.0400	0.0200	0.0200
cis-Aconitic acid	0.0100	0.0100	0.0200			0.0300	0.0300	0.0200	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100				0.0100		0.0200	0.0200	0.0100	0.0100	0.0200	0.0200	0.1400	0.0400	0.0300	0.1100	0.0200	0.0400	0.0100	0.0300	0.0300	0.0400	0.0200	0.0400	0.0200	0.0100	0.0300	0.0500	0.0400	0.0500	0.0500	0.0200	0.0500	0.3100	0.0300	0.0400	0.0300	0.0800
Citrulline																																																			
Creatine	0.6500	0.2200	0.1400	0.1200	0.2900	0.3300	0.3400	0.5000	0.3000	0.3200	0.2300	0.2700	0.2500	0.2000	0.1800	0.8300	1.1500	0.2300	0.2100	0.1600	0.6600	0.1600	0.1500	0.0900	0.3800	0.1100	0.1200	0.2100	0.2300	0.2200	0.7200	0.6200	0.5400	0.2200	0.3100	0.2800	0.4700	0.3400	0.3800	0.2600	0.3800	0.2900	0.0700	0.4300	0.3600	0.1300	0.0600	0.1300	0.2400	0.2200	0.0600
Creatinine	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000	1.0000
Cystathionine	0.0200	0.0200	0.0100	0.0100	0.0200		0.0200		0.0100	0.0100	0.0200	0.0200	0.0200	0.0200	0.0100		0.0100	0.0200	0.0300	0.0200		0.0200	0.0200								0.0200				0.0100	0.0200	0.0100	0.0200	0.0200					0.0100	0.0200				0.0200		
Cytidine	0.0400								0.0100	0.0100	0.0100			0.0100								0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100
Cytidine 2^_3^-Cyclic Mono-Phos-Phate	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100		0.0100		0.0100		0.0100		0.0100	0.0100			0.0100	0.0100		0.0100	0.0100		0.0100		0.0100	0.0100		0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100		0.0100			0.0100	
Cytosine	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100				0.0100	0.0100			0.0100					0.0100	0.0100	0.0100	0.0100		0.0100			0.0100			0.0200	0.0100	0.0100	0.0100	0.0200
D-Arabitol (or isomers)	0.0200	0.0300	0.0200	0.0300	0.0200	0.0200	0.0200	0.0300	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0300	0.0500	0.0300	0.0400	0.0200	0.0300	0.0300	0.0200	0.0300	0.0200	0.0300	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0100	0.0200	0.0200	0.0200	0.0200
Deoxycarnitine	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0200				0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0200	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100
Deoxyuridine								0.0100			0.0100	0.0100										0.0100										0.0100			0.0100														0.0100		
D-Galactonic acid (or isomers)	0.0100	0.0200	0.0200	0.0200	0.0100	0.0300	0.0400	0.0100	0.0200	0.0300	0.0500	0.0400	0.0200	0.0200	0.0200	0.0200		0.0300	0.0200	0.0300	0.0100	0.0500	0.0300	0.0100	0.0200	0.0200	0.0300	0.0400	0.0400	0.0300	0.0500	0.0200	0.0100	0.0300	0.0300	0.0400	0.0200	0.0300	0.0200	0.0200	0.0300	0.0400	0.0400	0.0300	0.0200	0.0200	0.0300	0.0300	0.0600	0.0200	0.0200
D-Galacturonic acid (or isomers)	0.0300	0.0500	0.0500	0.0500	0.0400	0.0700	0.1000	0.0400	0.0600	0.0900	0.0900	0.0700	0.0400	0.0600	0.0600	0.0500	0.0200	0.0700	0.0500	0.0700	0.0400	0.1000	0.0800	0.0500	0.0600	0.0900	0.1000	0.1300	0.1300	0.0900	0.1000	0.0600	0.0700	0.0900	0.1000	0.1000	0.0700	0.0700	0.0600	0.0700	0.0800	0.1100	0.1100	0.1100	0.0600	0.0900	0.1100	0.0800	0.1200	0.0800	0.0800
D-Glucono-1_5-Lactone	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100
D-Glucose 6-Phosphate	0.0100															0.0100										0.0100	0.0100		0.0100		0.0100						0.0100								0.0100	0.0100	0.0100				
D-Glucose (or isomers)	0.0900	0.0300	0.0400	0.0400	0.0400	0.0400	0.0400	0.0400	0.0500	0.0400	0.0500	0.0400	0.0300	0.0300	0.0300	0.0400	0.0700	0.0400	0.0400	0.0400	0.0500	0.0400	0.0400	0.0500	0.0400	0.0300	0.0300	0.0400	0.0300	0.0400	0.0400	0.0300	0.0300	0.0400	0.0300	0.0400	0.0300	0.0400	0.0400	0.0300	0.0400	0.0400	0.0400	0.0400	0.0300	0.0300	0.0200	0.0300	0.0400	0.0300	0.0300
D-Gulonic Acid Gama-Lactone	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100		0.0100		0.0100	0.0100		0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100						0.0100				0.0100	0.0100		0.0100	0.0100						0.0100				0.0100		
Dihydro-5-methyl-2_4(1H_3H)-pyrimidinedione				0.0100		0.0100		0.0300	0.0100	0.0100		0.0100				0.0100	0.0300				0.0100			0.0200		0.0200																		0.0100			0.0300				
D-Mannosamine (or isomers)	0.0100	0.0100	0.0100	0.0100	0.0200	0.0200	0.0100	0.0200	0.0200	0.0200	0.0200	0.0200	0.0100	0.0100	0.0100	0.0200	0.0200	0.0200	0.0200	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100
D-Pantothenic Acid	0.0600	0.0600	0.0700	0.0600	0.0500	0.0700	0.0700	0.0600	0.0600	0.0600	0.0600	0.0500	0.0600	0.0600	0.0600	0.0500	0.0500	0.0700	0.0500	0.0700	0.0600	0.0700	0.0700	0.0500	0.0300	0.0300	0.0200	0.0500	0.0600	0.0400	0.0600	0.0400	0.0600	0.0300	0.0700	0.0600	0.0700	0.0500	0.0400	0.0500	0.0600	0.0400	0.0300	0.0600	0.0500	0.0300	0.0300	0.0300	0.0600	0.0500	0.0300
D-Ribose (or isomers)	0.0300	0.0300	0.0300	0.0300	0.0200	0.0200	0.0300	0.0200	0.0200	0.0200	0.0300	0.0300	0.0200	0.0300	0.0300	0.0200	0.0200	0.0300	0.0200	0.0300	0.0300	0.0300	0.0300	0.0200	0.0200	0.0300	0.0300	0.0300	0.0300	0.0200	0.0400	0.0300	0.0200	0.0200	0.0300	0.0300	0.0300	0.0300	0.0300	0.0200	0.0200	0.0200	0.0300	0.0200	0.0300	0.0200	0.0200	0.0200	0.0300	0.0200	0.0300
D-Sorbitol (or isomers)	0.0900	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0500	0.0400	0.0200	0.0200	0.0200	0.0300	0.0200	0.0200	0.0300	0.0200	0.0300	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0100	0.0200	0.0100	0.0200	0.0200	0.0200	0.0100	0.0200	0.0200	0.0100	0.0200	0.0200	0.0100	0.0100	0.0200	0.0100	0.0200
Erucamide	0.2200	0.6200	1.4400	0.1200	0.2000	0.5900	0.1000	0.1400	0.1500	0.1000	0.1000	0.1000	0.1000	0.0900	0.3100	0.6200	0.4600	0.1300	0.1700	0.1500	3.7000	0.1000	0.1200	3.3100	0.6300	0.0800	0.3600	0.0600	1.1500	0.0600	0.1100	0.1500	0.1100	0.3300	0.1800	0.0800	1.3900	0.2600	0.1600	2.0000	0.0700	0.0800	0.1100	0.4200	2.0300	0.4300	0.1700	0.4400	0.0800	0.1100	0.6600
Erucic Acid	0.0400	0.0200	0.0300	0.0300	0.0400	0.0200	0.0200	0.0300	0.0300	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0400	0.1000	0.0300	0.0300	0.0200	0.0500	0.0200	0.0200	0.0300	0.0200	0.0200	0.0200	0.0100	0.0200	0.0100	0.0200	0.0200	0.0200	0.0100	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0100	0.0200	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0200
Ethylmalonic Acid																	0.0100									0.0100			0.0100																		0.0100				
Ferulate	0.0200	0.0200	0.0200	0.0300	0.0200	0.0200	0.0300	0.0300	0.0300	0.0400	0.0300	0.0300	0.0100	0.0100	0.0100	0.0200	0.0300	0.0200	0.0100	0.0100	0.0200	0.0200	0.0200	0.0200	0.0200	0.0600	0.0500	0.0300	0.0600	0.0300	0.0300	0.0300	0.0100	0.0400	0.0200	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0200	0.0100	0.0200	0.0100	0.0100
Fumarate	0.0300						0.0100	0.0800	0.0100				0.0100	0.0100			0.0400				0.0300			0.0800	0.0100	0.1000	0.0300	0.0300	0.0300	0.0200	0.0300		0.0200	0.0100	0.0200	0.0100	0.0200	0.0200	0.0100	0.0700	0.0400	0.0300	0.0400	0.0500	0.0100	0.0200	0.0500	0.0300	0.0200	0.0100	0.0900
Glutamic acid (or isomers)	0.0100								0.0100												0.0200										0.0100							0.0100													
Glutamine	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100
Glutarate								0.0200	0.0100								0.0400				0.0100			0.0100		0.0200	0.0100	0.0100		0.0100	0.0100		0.0100	0.0100						0.0100	0.0100	0.0100	0.0100	0.0100			0.0200	0.0100			0.0100
Glycine							0.0100									0.0100	0.0100				0.0100			0.0100			0.0100				0.0100		0.0100																		
Glycolic acid	0.0200		0.0100	0.0300	0.0100	0.0100		0.0500	0.0200	0.0100	0.0100					0.1400	0.1800	0.0100	0.0400		0.0500			0.0100	0.0100	0.0100					0.0100						0.0100														
Guanidinoacetate	0.1200	0.1800	0.1500	0.1400	0.1500	0.3000	0.2800	0.3800	0.2900	0.3100	0.2200	0.2400	0.1400	0.1800	0.1400	0.3500	0.3900	0.1800	0.1800	0.2000	0.3000	0.2400	0.2200	0.3500	0.2400	0.3800	0.2300	0.2800	0.3500	0.2200	0.1600	0.2200	0.2700	0.2400	0.2300	0.1700	0.1800	0.1700	0.1900	0.1600	0.2400	0.2500	0.2500	0.2600	0.2200	0.2200	0.3400	0.1900	0.2100	0.2000	0.2400
Guanosine 3^_5^-Cyclic Monophosphate																																																			
Hippurate	1.3600	2.0700	2.3800	2.6900	1.1100	1.9600	2.1000	1.2100	1.9400	2.5100	1.7500	1.8500	2.1200	2.2400	1.9300	2.6900	2.1300	2.2700	2.2700	2.5900	2.6300	2.5100	2.3200	0.0200	0.0200	0.0400	0.0200	0.0600	0.0200	0.0400	0.0800	0.0300	0.0400	0.0200	0.0500	0.0700	0.0600	0.0600	0.0600	0.0200	0.0600	0.0300	0.0200	0.0500	0.0500	0.0100	0.0200	0.0200	0.0600	0.0500	0.0100
Histamine						0.0500			0.1200	0.0200											0.0400											0.0400								0.0300	0.0100			0.0100				0.0100		0.0200	0.0100
Homocitrulline											0.0100	0.0100							0.0100																														0.0100		
Homovanillic acid	0.0400	0.0300	0.0400	0.0300	0.0300	0.0600	0.0300	0.0800	0.0600	0.0600	0.0300	0.0300	0.0200	0.0300	0.0300	0.0700	0.0900	0.0400	0.0300	0.0400	0.0800	0.0400	0.0500	0.0700	0.0500	0.0900	0.0500	0.0600	0.0600	0.0600	0.0300	0.0500	0.0400	0.0600	0.0400	0.0300	0.0300	0.0300	0.0300	0.0600	0.0400	0.0500	0.0800	0.0500	0.0300	0.0600	0.0600	0.0500	0.0300	0.0500	0.0500
Homovanillic acid sulfate	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0200	0.0100	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0200	0.0200	0.0200	0.0200	0.0100	0.0200	0.0100	0.0100	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0200	0.0200	0.0100	0.0100	0.0200	0.0100	0.0200	0.0100	0.0100
Hypotaurine		0.0100			0.0100			0.0200									0.0200	0.0100			0.0100		0.0100	0.0200		0.0200										0.0100			0.0100					0.0100	0.0100		0.0200		0.0100		
Indole-3-Acetate						0.0100		0.0100	0.0100	0.0100						0.0100	0.0100				0.0100			0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100						0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100		0.0100	0.0100
Indole-3-Carboxaldehyde	0.0100	0.0100	0.0200	0.0200	0.0100	0.0400	0.0100	0.0700	0.0500	0.0400	0.0100	0.0100	0.0100	0.0100	0.0200	0.0700	0.0600	0.0100	0.0100	0.0100	0.0600	0.0100	0.0100	0.0400	0.0300	0.0600	0.0400	0.0400	0.0500	0.0300	0.0200	0.0300	0.0300	0.0400	0.0100	0.0100	0.0200	0.0100	0.0100	0.0400	0.0500	0.0500	0.0500	0.0300	0.0200	0.0400	0.0800	0.0500	0.0100	0.0600	0.0500
Indole-3-lactic acid	0.0200	0.0200	0.0400	0.0100	0.0200	0.0100	0.0500	0.0200	0.0100	0.0100	0.0300	0.0300	0.0100	0.0300	0.0200	0.0100	0.0200	0.0300	0.0200	0.0400	0.0200	0.0400	0.0400	0.0100		0.0100	0.0100		0.0100	0.0100	0.0200	0.0100		0.0100	0.0300	0.0200	0.0300	0.0200	0.0200		0.0100	0.0100	0.0100	0.0100	0.0200		0.0100	0.0100	0.0200		
Inosine																					0.0100																														
Isocaproylglycine	1.3500	2.0500	1.5700	1.1500	0.7000	0.6700	1.6300	0.4200	0.6100	1.2700	1.5900	1.3100	0.0800	0.0900	0.0700	0.0500	0.0800	0.1400	0.0900	0.0900	0.0300	0.1300	0.1600	0.3200	0.3000	0.5900	0.6500	0.4700	0.7300	0.5200	0.8600	0.5600	0.2600	0.5300	0.6400	0.9900	0.5200	0.0900	0.0900	0.0400	0.0400	0.0300	0.0400	0.0300	0.1400	0.0300	0.0700	0.0300	0.1300	0.0300	0.0500
Isoleucine	0.0300	0.0200	0.0200	0.0200	0.0200	0.0300	0.0200	0.0500	0.0400	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0500	0.0200	0.0200	0.0200	0.1300	0.0200	0.0200	0.0200	0.0100	0.0200	0.0100	0.0100	0.0200	0.0100	0.1300	0.0100	0.0200	0.0100	0.0200	0.0200	0.0200	0.0300	0.0200	0.0500	0.0100	0.0200	0.0100	0.0100	0.0200	0.0100	0.0200	0.0200	0.0200	0.0200	0.0100
Itaconic acid			0.0100			0.0100	0.0100	0.0100		0.0100	0.0100	0.0100								0.0100	0.0100	0.0100		0.0100	0.0100	0.0500	0.0200	0.0100	0.0300	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0200	0.0100		0.0100	0.0200	0.0100	0.0200	0.0200	0.0100	0.0200	0.1100	0.0100	0.0200	0.0100	0.0300
Kynurenic acid	0.0400	0.0400	0.0300	0.0200	0.0300	0.0400	0.0500	0.0400	0.0500	0.0400	0.0400	0.0300	0.0200	0.0300	0.0300	0.0400	0.0300	0.0500	0.0400	0.0300	0.0400	0.0500	0.0400	0.0300	0.0300	0.0400	0.0300	0.0400	0.0400	0.0400	0.0500	0.0400	0.0400	0.0400	0.0500	0.0600	0.0300	0.0500	0.0400	0.0400	0.0300	0.0600	0.0500	0.0400	0.0600	0.0400	0.0500	0.0500	0.0600	0.0400	0.0400
Lactic acid	0.0100	0.0100	0.0100	0.0100		0.0300	0.0100	0.0100	0.0300	0.0100		0.0100				0.0100	0.0200		0.0100		0.0200			0.0300		0.0600	0.0100		0.0100		0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100				0.0300	0.0100			0.0200
L-Arginine	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100				0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100				0.0100	0.0100	0.0100			0.0100		
L-Asparagine	0.0400	0.0300	0.0300	0.0400	0.0400	0.0400	0.0400	0.0400	0.0500	0.0400	0.0400	0.0400	0.0400	0.0400	0.0400	0.0400	0.0400	0.0400	0.0400	0.0400	0.0500	0.0400	0.0400	0.0400	0.0400	0.0300	0.0300	0.0300	0.0300	0.0300	0.0300	0.0300	0.0300	0.0300	0.0300	0.0300	0.0300	0.0300	0.0300	0.0300	0.0300	0.0300	0.0300	0.0400	0.0300	0.0300	0.0200	0.0300	0.0300	0.0300	0.0300
L-Aspartic acid																					0.0100										0.0300									0.0100											
L-Carnitine	0.0600	0.0600	0.0800	0.0300	0.0200	0.0400	0.0400	0.0700	0.0500	0.0600	0.0600	0.0500	0.0400	0.0400	0.0400	0.0200	0.1700	0.0500	0.0500	0.0600	0.0600	0.0600	0.0500	0.0800	0.0500	0.0600	0.0400	0.0500	0.1300	0.1300	0.1000	0.0500	0.0400	0.1100	0.0700	0.0700	0.0500	0.0600	0.0600	0.1200	0.0600	0.1000	0.1000	0.0900	0.0800	0.0600	0.0200	0.0600	0.0900	0.0500	0.0600
Leucine	0.0900	0.1100	0.0700	0.0500	0.0900	0.0500	0.1100	0.0900	0.0900	0.0400	0.0900	0.0900	0.0600	0.0700	0.0600	0.0400	0.0600	0.0900	0.0700	0.0800	0.2200	0.0700	0.1100	0.0600	0.0300	0.0400	0.0300	0.0300	0.0400	0.0400	0.2600	0.0300	0.0400	0.0300	0.0700	0.1200	0.0700	0.0800	0.1000	0.0700	0.0300	0.0400	0.0300	0.0500	0.0900	0.0300	0.0400	0.0400	0.0900	0.0400	0.0300
L-Glutamine	0.0500	0.0600	0.0400	0.0400	0.0500	0.0300	0.0600	0.0800	0.0300	0.0300	0.0500	0.0500	0.0400	0.0400	0.0400	0.0400	0.0800	0.0500	0.0300	0.0500	0.0600	0.0500	0.0600	0.0500	0.0300	0.0400	0.0300	0.0300	0.0300	0.0300	0.0400	0.0300	0.0300	0.0200	0.0400	0.0400	0.0400	0.0500	0.0500	0.0300	0.0300	0.0200	0.0300	0.0400	0.0400	0.0300	0.0400	0.0200	0.0400	0.0200	0.0300
L-Homoarginine	0.0200	0.0200	0.0100	0.0200	0.0100	0.0100	0.0200	0.0200	0.0200	0.0100	0.0200	0.0200	0.0100	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0100	0.0200	0.0200	0.0200		0.0100		0.0100	0.0100		0.0100			0.0100	0.0100						0.0100	0.0100	0.0100	0.0100	0.0100		0.0100		0.0100		0.0100	
L-Methionine	0.1500	0.1800	0.0800	0.1900	0.1800	0.1300	0.1100	0.4800	0.1600	0.0700	0.1400	0.1400	0.1400	0.0600	0.0900	0.1900	0.2500	0.1300	0.2500	0.0900	0.1100	0.0600	0.1200	0.0800	0.0300	0.0200	0.0200	0.0400	0.0200	0.0500	0.1300	0.0300	0.0400	0.0300	0.0600	0.1600	0.0800	0.1000	0.1400	0.0300	0.0500	0.0500	0.0200	0.1100	0.0900	0.0200	0.0500	0.0300	0.0900	0.0400	0.0200
L-Phenylalanine	0.0500	0.0400	0.0400	0.0400	0.0400	0.0500	0.0400	0.0800	0.0700	0.0400	0.0500	0.0400	0.0400	0.0300	0.0300	0.0500	0.0900	0.0500	0.0400	0.0400	0.1900	0.0400	0.0400	0.0500	0.0300	0.0400	0.0200	0.0300	0.0300	0.0300	0.1800	0.0200	0.0300	0.0200	0.0400	0.0400	0.0400	0.0400	0.0400	0.0700	0.0300	0.0300	0.0200	0.0400	0.0300	0.0200	0.0400	0.0300	0.0400	0.0400	0.0200
L-Pyroglutamic acid	0.0400	0.0400	0.0400	0.0600	0.0400	0.0600	0.0600	0.0500	0.0600	0.0700	0.0600	0.0500	0.0300	0.0400	0.0400	0.0500	0.0400	0.0500	0.0500	0.0500	0.0600	0.0600	0.0600	0.0300	0.0300	0.0300	0.0300	0.0400	0.0400	0.0400	0.1000	0.0300	0.0300	0.0300	0.0300	0.0400	0.0400	0.0400	0.0300	0.0600	0.0400	0.0400	0.0300	0.0500	0.0300	0.0300	0.0500	0.0400	0.0400	0.0400	0.0400
L-Serine	0.0200	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0300	0.0200	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0200	0.0300	0.0200	0.0200	0.0100	0.0500	0.0100	0.0300	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0800	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0300	0.0200	0.0400	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100
L-Threonine (or isomers)	0.0200	0.0200	0.0200	0.0200	0.0300	0.0200	0.0300	0.0400	0.0300	0.0200	0.0300	0.0300	0.0200	0.0200	0.0200	0.0300	0.0400	0.0300	0.0200	0.0200	0.0600	0.0200	0.0300	0.0200	0.0200	0.0200	0.0100	0.0200	0.0200	0.0100	0.0400	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0300	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0100	0.0200	0.0200	0.0200	0.0100	0.0200
Lysine	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0400	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100
Maltotriose	0.0200																							0.0200																						0.0100	0.0100				
Mannitol (or isomers)	0.0300	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100			0.0100	
Methyl Beta-D-Galactoside	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0200	0.0200	0.0100	0.0200	0.0100	0.0100	0.0200	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0200	0.0200	0.0200	0.0100	0.0200	0.0100	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100
Methyl Indole-3-Acetate						0.0100		0.0100	0.0100	0.0100						0.0100	0.0100				0.0100					0.0100	0.0100		0.0100	0.0100				0.0100							0.0100	0.0100					0.0100	0.0100		0.0100	0.0100
Methylsuccinic acid	0.0100		0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100		0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100			0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100
N-(2-Furoyl)glycine	0.0300	0.0200	0.0200	0.0300	0.0200	0.0500	0.0300	0.0300	0.0400	0.0400	0.0300	0.0300	0.0300	0.0200	0.0200	0.0300	0.0300	0.0200	0.0300	0.0300	0.0300	0.0200	0.0200	0.0200	0.0200	0.0100	0.0100	0.0400	0.0100	0.0200	0.0400	0.0200	0.0300	0.0200	0.0300	0.0300	0.0300	0.0200	0.0300	0.0200	0.0400	0.0300	0.0200	0.0400	0.0200	0.0100	0.0200	0.0200	0.0200	0.0400	0.0100
N-(3-Indolylacetyl)-L-alanine	0.6700	1.0900	1.1400	0.9500	0.8200	0.7800	1.1500	0.5500	0.6900	0.9000	0.9400	0.9000	1.0000	1.0500	0.6800	0.6500	0.4800	1.0800	1.0100	1.2200	0.6300	1.3200	1.2600																												
N-(3-Phenylpropionyl)glycine	2.0700	2.3000	2.0600	2.3600	1.8100	1.1700	2.1900	1.3900	1.1400	1.7900	1.7200	1.7900	0.1300	0.1300	0.0900	0.0600	0.1300	0.2300	0.1900	0.1500	0.0500	0.2000	0.2100	0.0100				0.0100		0.0100	0.0200	0.0100	0.0100		0.0100	0.0200	0.0200														
N-Acetyl-Dl-Glutamic Acid	0.0200	0.0300	0.0200	0.0200	0.0200	0.0200	0.0300	0.0200	0.0300	0.0200	0.0300	0.0300	0.0200	0.0200	0.0200	0.0200	0.0200	0.0300	0.0200	0.0300	0.0300	0.0300	0.0300	0.0100	0.0100	0.0200	0.0100	0.0200	0.0200	0.0100	0.0300	0.0100	0.0100	0.0100	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0100	0.0100	0.0200	0.0200	0.0100	0.0300	0.0100	0.0200	0.0100	0.0100
N-Acetyl-Dl-Methionine	0.0300	0.0400	0.0300	0.0300	0.0200	0.0100	0.0200	0.0300	0.0100	0.0200	0.0300	0.0300	0.0200	0.0100	0.0100	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100
N-Acetyl-Dl-Serine	0.0200	0.0300	0.0200	0.0200	0.0200	0.0200	0.0300	0.0300	0.0200	0.0200	0.0300	0.0300	0.0200	0.0200	0.0200	0.0200	0.0200	0.0300	0.0200	0.0200	0.0200	0.0200	0.0300	0.0200	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0300	0.0100	0.0200	0.0100	0.0200	0.0300	0.0300	0.0300	0.0300	0.0200	0.0200	0.0100	0.0100	0.0200	0.0300	0.0100	0.0100	0.0100	0.0300	0.0100	0.0100
N-Acetyl-D-Mannosamine (or isomers)																																																			
N-Acetylglycine	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200					0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0200	0.0100				0.0200		0.0100		0.0100		0.0100
N-Acetyl-L-Alanine	0.0100	0.0200	0.0200	0.0200	0.0100	0.0100	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0200	0.0200	0.0200	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100				0.0100	0.0200		0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100		0.0100	0.0200		0.0100	0.0100	0.0200		
N-Acetyl-L-aspartic acid								0.0100									0.0100				0.0100			0.0100		0.0100					0.0200									0.0100	0.0100			0.0100			0.0100		0.0100		0.0100
N-Acetyl-L-Leucine	0.0500	0.0700	0.0500	0.0400	0.0400	0.0200	0.0600	0.0600	0.0300	0.0200	0.0500	0.0600	0.0400	0.0200	0.0200	0.0100	0.0500	0.0400	0.0400	0.0300	0.0100	0.0300	0.0500	0.0200	0.0100	0.0200				0.0100	0.0300				0.0100	0.0500	0.0300	0.0300	0.0500	0.0100					0.0500				0.0200		
N-Acetyl-L-tyrosine	0.3500	0.6700	0.5600	1.0300	0.4900	0.8100	0.9100	0.1800	0.4600	1.0000	0.6400	0.5000	0.5200	0.5900	0.3900	0.3900	0.1600	0.4300	0.4800	0.4500	0.3000	0.5900	0.7200										0.0100						0.0100						0.0100						
N-Acetylneuraminate				0.0100			0.0100			0.0100	0.0100	0.0100		0.0100		0.0100		0.0100		0.0100	0.0100	0.0100		0.0100		0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100		0.0100	0.0100	0.0100
N-Acetyltryptophan	0.1200	0.1700	0.1800	0.1600	0.1300	0.1300	0.2300	0.0900	0.1200	0.1500	0.1700	0.1500	0.1400	0.1700	0.1100	0.1100	0.0900	0.1600	0.1500	0.2000	0.1000	0.2400	0.2000																												
N-Alpha-Acetyl-L-Asparagine						0.0100		0.0100	0.0100	0.0100						0.0100	0.0100				0.0100				0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100						0.0100		0.0100	0.0100	0.0100		0.0100	0.0100	0.0100		0.0100	0.0100
N-alpha-Acetyl-L-Lysine	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0200	0.0300	0.0300	0.0300	0.0300	0.0300	0.0200	0.0200	0.0200	0.0400	0.0300	0.0300	0.0200	0.0300	0.0300	0.0300	0.0200	0.0300	0.0300	0.0300	0.0300	0.0400	0.0300	0.0300	0.0200	0.0300	0.0300	0.0300	0.0200	0.0200	0.0200	0.0200	0.0200	0.0300	0.0400	0.0300	0.0400	0.0300	0.0200	0.0300	0.0400	0.0300	0.0200	0.0300	0.0300
N-Butyrylglycine	0.0900	0.1100	0.1100	0.1000	0.0800	0.0600	0.2000	0.0500	0.0400	0.1000	0.1400	0.1200	0.0600	0.1500	0.1200	0.1200	0.0500	0.2200	0.1500	0.1400	0.0600	0.2200	0.2100	0.0500	0.0500	0.1200	0.1400	0.0900	0.1700	0.0800	0.1400	0.0900	0.0600	0.1000	0.1000	0.1300	0.0900	0.1300	0.1000	0.0800	0.0600	0.0900	0.1400	0.0800	0.1600	0.1100	0.1800	0.0800	0.2100	0.0700	0.1200
N-Caproylglycine	3.2900	3.0000	3.1800	2.7000	3.3700	1.5100	3.3100	1.3900	1.4900	2.0400	3.0000	2.6900	0.4400	0.9100	0.7200	0.3300	0.2100	1.4800	0.8200	0.8600	0.2600	1.3500	1.4300	2.1500	1.5100	2.5700	2.1700	1.4900	2.3500	1.7400	3.2600	2.5300	1.7500	1.9400	2.6500	2.5700	2.7400	1.0100	0.8400	0.3800	0.3600	0.4100	0.5800	0.3600	1.4000	0.5200	1.0200	0.4300	1.3800	0.3400	0.6900
N-(Cinnamoyl)glycine	0.2600	0.3400	0.4100	0.4700	0.2000	0.1900	0.3700	0.1100	0.1500	0.3300	0.2400	0.3300	0.8100	1.0900	0.6000	0.4600	0.5700	1.1900	1.0300	0.9800	0.3400	1.2500	1.1100															0.0100	0.0100						0.0100				0.0100	0.0100	
Nepsilon_Nepsilon_Nepsilon-Trimethyllysine	0.0900	0.0900	0.1000	0.1100	0.1000	0.1500	0.1000	0.1100	0.1600	0.1800	0.1100	0.1100	0.0800	0.1100	0.1200	0.1500	0.1200	0.1200	0.1100	0.0800	0.1800	0.0900	0.1300	0.1400	0.1100	0.1400	0.0800	0.1000	0.1200	0.1000	0.0900	0.1200	0.1100	0.1000	0.1000	0.0900	0.0800	0.0900	0.1100	0.0900	0.1100	0.0900	0.1100	0.1200	0.0800	0.1000	0.0900	0.1100	0.0700	0.0800	0.0900
N-Formyl-L-methionine	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100			0.0100	0.0100	0.0100		0.0100	0.0100								0.0100					0.0100	0.0100	0.0100	0.0100						0.0100				0.0100		
Nicotinamide	0.0300	0.0400	0.0800	0.0300	0.0300	0.0700	0.0500	0.0400	0.0500	0.0900	0.0400	0.0600	0.0400	0.0400	0.0400	0.0500	0.0300	0.0400	0.0300	0.0600	0.0700	0.0600	0.0600	0.0400	0.0400	0.0600	0.0200	0.0400	0.0400	0.0400	0.0400	0.0400	0.0400	0.0400	0.0400	0.0400	0.0300	0.0400	0.0300	0.0400	0.0500	0.0400	0.0400	0.0600	0.0400	0.0300	0.0400	0.0500	0.0500	0.0400	0.0300
Nicotinuric acid																																																			
N-Isobutyrylglycine/butyrylglycine (coelute)	0.0600	0.0800	0.0900	0.0700	0.0500	0.0400	0.1900	0.0300	0.0300	0.0800	0.1300	0.0900	0.0500	0.1100	0.0800	0.0700	0.0300	0.1700	0.1100	0.1100	0.0400	0.2000	0.1500	0.0400	0.0500	0.1300	0.1700	0.0900	0.1700	0.0800	0.1800	0.0900	0.0500	0.1000	0.1000	0.1700	0.0900	0.1300	0.0900	0.0700	0.0600	0.0900	0.1300	0.0800	0.1600	0.1000	0.1900	0.0800	0.2700	0.0600	0.1100
N-Isovaleroylglycine	0.4000	0.3900	0.3200	0.4600	0.3600	0.2200	0.6100	0.1400	0.1800	0.3100	0.4100	0.4000	0.3100	0.4600	0.3700	0.2600	0.1400	0.6400	0.5300	0.4800	0.1900	0.6000	0.7200	0.1200	0.1100	0.1100	0.1400	0.1700	0.1900	0.1400	0.3900	0.1600	0.1800	0.1200	0.3800	0.4400	0.3400	0.4700	0.4800	0.1400	0.2200	0.1600	0.1800	0.1900	0.4500	0.1500	0.1500	0.1700	0.5000	0.1400	0.1600
N-Methyl-L-Glutamate (or isomers)						0.0100		0.0100	0.0100								0.0100				0.0100			0.0100	0.0100					0.0100				0.0100						0.0100	0.0100	0.0100		0.0100				0.0100			
N_N-Dimethylglycine (or isomers)	0.0200	0.0100	0.0200	0.0100	0.0100	0.0300	0.0100	0.0900	0.0300	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0200	0.1600	0.0100	0.0100	0.0100	0.0400	0.0200	0.0200	0.0300	0.0100	0.0300	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100
O-Acetyl-L-Serine (or isomers)	0.0200	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100		0.0100	0.0200	0.0100	0.0100	0.0100	0.0500	0.0100	0.0100	0.0100							0.0100	0.0100						0.0100	0.0100	0.0100							0.0100			0.0100	
Orotic acid	0.0200	0.0300	0.0200	0.0100	0.0200	0.0100	0.0300	0.0100	0.0100	0.0100	0.0200	0.0400	0.0300	0.0200	0.0200			0.0300	0.0100	0.0300	0.0100	0.0300	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0200	0.0100	0.0100	0.0100	0.0100	0.0400	0.0300	0.0200	0.0300	0.0100	0.0100	0.0100	0.0100	0.0100	0.0300	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100
Pantothenic acid	0.0300	0.0300	0.0300	0.0200	0.0200	0.0300	0.0400	0.0200	0.0300	0.0300	0.0300	0.0200	0.0300	0.0300	0.0200	0.0300	0.0200	0.0300	0.0200	0.0400	0.0300	0.0400	0.0300	0.0200	0.0100	0.0200	0.0100	0.0300	0.0400	0.0200	0.0400	0.0200	0.0300	0.0200	0.0400	0.0400	0.0400	0.0300	0.0300	0.0300	0.0400	0.0200	0.0200	0.0300	0.0300	0.0200	0.0200	0.0200	0.0500	0.0200	0.0200
p-Coumaric acid	0.0100	0.0300	0.0500	0.0200	0.0100	0.0100	0.0200	0.0200	0.0200	0.0100	0.0200	0.0400	0.0100	0.0200	0.0200	0.0100	0.0200	0.0100	0.0100	0.0300	0.0200	0.0300	0.0100																												
Phenylacetic acid																																																			
Phenylacetylglycine	0.3700	0.2800	0.2800	0.3700	0.2500	0.3300	0.3900	0.2800	0.3100	0.4000	0.3500	0.3300	0.2300	0.3000	0.2800	0.3100	0.2100	0.2900	0.2900	0.3300	0.2300	0.3500	0.3000	0.1500	0.1200	0.1500	0.1300	0.1900	0.1500	0.1500	0.2600	0.1700	0.1700	0.1400	0.2600	0.2500	0.2100	0.2200	0.2000	0.1000	0.1800	0.1500	0.1200	0.1800	0.2100	0.1100	0.1400	0.1500	0.2300	0.1500	0.1100
Phenylpyruvic acid	0.0600	0.0500	0.0700	0.0600	0.0500	0.2200	0.0600	0.2700	0.2300	0.1900	0.0500	0.0600	0.0300	0.0200	0.0300	0.1500	0.2400	0.0600	0.0700	0.0400	0.1800	0.0400	0.0500	0.1400	0.0800	0.1900	0.0900	0.0400	0.0700	0.1000	0.0800	0.1000	0.0800	0.1000	0.0400	0.0900	0.0600	0.0400	0.0700	0.0800	0.1100	0.0900	0.0400	0.0700	0.0600	0.0400	0.1500	0.1400	0.0400	0.1300	0.0800
Pimelic acid	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0200	0.0100	0.0300	0.0200	0.0200	0.0200	0.0200	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0200	0.0200	0.0200	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100
Pipecolate	0.1900	0.1900	0.2300	0.2300	0.1600	0.3500	0.2600	0.1800	0.2900	0.3000	0.2500	0.2200	0.2300	0.2100	0.2000	0.2200	0.1500	0.2300	0.1800	0.2400	0.1800	0.2600	0.2400	0.0800	0.0900	0.1100	0.0800	0.1400	0.1100	0.1200	0.1800	0.0900	0.1000	0.1100	0.1700	0.1800	0.1500	0.1700	0.1600	0.1100	0.1400	0.1300	0.0900	0.1700	0.1500	0.0900	0.1400	0.1200	0.1900	0.1500	0.1000
Proline	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0300	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0800	0.0100	0.0100	0.0100	0.0600	0.0100	0.0100	0.0200		0.0100			0.0100		0.0200	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100				0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100
Riboflavin	0.0100	0.0100	0.0200	0.0200		0.0200	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0200	0.0200	0.0300	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0200	0.0300	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0200	0.0100
Sebacic acid	0.0100	0.0200	0.0100	0.0300	0.0100		0.0200	0.0100			0.0300	0.0300	0.0100		0.0100	0.0100	0.0200	0.0200	0.0100	0.0300	0.0100	0.0300	0.0200	0.0100		0.0100	0.0100	0.0100			0.0200	0.0100	0.0100		0.0200	0.0300	0.0200	0.0200	0.0300				0.0100		0.0400				0.0100		
SN-glycero-3-Phosphocholine	0.1700	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100				0.0100		0.0100	0.0100	0.0100	0.0100			0.0100	0.0100	0.0100	0.0100	0.0100			0.0100			0.0100	0.0100	0.0100	0.0100	0.0100		0.0100
Spermidine	0.1500	0.0100	0.0100	0.0100			0.0200				0.0100	0.0100	0.0100	0.0100	0.0100			0.0100	0.0100	0.0100	0.0100	0.0100	0.0300				0.0100				0.0100				0.0100	0.0100		0.0100	0.0100						0.0100				0.0100		
Stachyose (or isomers)	0.0100			0.0100																	0.0100			0.0200	0.0100	0.0100	0.0100		0.0100		0.0100	0.0100	0.0100	0.0100	0.0100		0.0100		0.0100	0.0100			0.0100		0.0100	0.0100	0.0100				0.0100
Suberic Acid	0.0100	0.0100	0.0100	0.0100	0.0100			0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100		0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	
Suberylglycine										0.0100						0.0100										0.0100	0.0200	0.0100	0.0200	0.0100		0.0100		0.0100													0.0100				
Succinic acid								0.0200	0.0100								0.0200				0.0100			0.0100		0.0700	0.0100	0.0100	0.0100	0.0100	0.0100				0.0100		0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.1300	0.0100	0.0100	0.0100	0.0300
Syringic acid	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100		0.0100					0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0200	0.0100		0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	
Taurine	0.8900	0.6900	0.7400	0.5100	0.5700	0.6700	0.8500	0.9000	0.6900	0.6400	0.5400	0.5700	0.4800	0.6000	0.4700	0.8700	1.0100	0.6300	0.5100	0.7700	0.8100	0.6400	0.6400	0.8300	0.5800	0.9200	0.3900	0.7000	0.9100	0.5700	1.0300	0.9700	0.7800	0.5900	1.0400	0.9400	0.9000	0.8400	0.7000	0.5900	0.7100	0.7100	0.6400	0.7100	0.8400	0.4000	0.9000	0.5900	0.8400	0.6100	0.5800
Thymidine											0.0100									0.0100		0.0100	0.0100								0.0100	0.0100			0.0100	0.0100			0.0100										0.0100		
Tiglyl glycine	0.0700		0.0800	0.0800	0.0700	0.0300	0.1200	0.0200	0.0200	0.0300	0.0600		0.0700	0.0900	0.0600		0.0200	0.1300	0.1200	0.1000	0.0300	0.1200	0.1300	0.0100	0.0100	0.0200	0.0200	0.0200	0.0300	0.0200	0.0600	0.0200	0.0200	0.0200	0.0500	0.0700		0.0700	0.0700		0.0300		0.0300	0.0200	0.0700	0.0200	0.0200		0.0800	0.0200	0.0200
Trigonelline	0.1800	0.1200	0.1300	0.1300	0.1400	0.0900	0.0800	0.0900	0.1000	0.0900	0.1100	0.1100	0.1000	0.0900	0.1200	0.1600	0.1200	0.1300	0.1300	0.0900	0.1200	0.0800	0.1000	0.0900	0.0700	0.0400	0.0600	0.0600	0.0500	0.0600	0.0900	0.0600	0.0600	0.0700	0.0600	0.0800	0.0800	0.0900	0.0900	0.0500	0.0900	0.0500	0.0800	0.0800	0.1000	0.0600	0.0300	0.0600	0.0600	0.0600	0.0600
Trimethylamine N-oxide	0.0800	0.1000	0.1700	0.3000	0.0800	0.3000	0.1400	0.0900	0.3400	0.5400	0.1000	0.0900	0.0800	0.1300	0.0900	0.3600	0.1700	0.1100	0.0700	0.1200	0.5200	0.1400	0.1600	0.0100	0.0100	0.0100	0.0100	0.0300	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100			0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200		0.0100		0.0100		0.0100	0.0100
Tryptophan	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0500	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0200	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100	0.0100
Turanose (or isomers)	0.0400	0.0100	0.0100	0.0100			0.0100	0.0100		0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100	0.0100			0.0100			0.0400	0.0100	0.0100	0.0100		0.0100		0.0100	0.0100	0.0100	0.0100			0.0100	0.0100	0.0100	0.0100		0.0100	0.0100		0.0100	0.0100	0.0100		0.0100		0.0100
Tyrosine	0.0300	0.0300	0.0200	0.0200	0.0300	0.0300	0.0300	0.0800	0.0400	0.0200	0.0300	0.0300	0.0200	0.0200	0.0200	0.0300	0.0500	0.0200	0.0200	0.0200	0.0800	0.0200	0.0300	0.0300	0.0100	0.0300	0.0100	0.0100	0.0200	0.0200	0.0700	0.0100	0.0200	0.0200	0.0300	0.0300	0.0300	0.0200	0.0300	0.0300	0.0200	0.0200	0.0100	0.0200	0.0200	0.0100	0.0200	0.0200	0.0200	0.0200	0.0100
Uracil	0.0100	0.0100	0.0100		0.0100		0.0100	0.0100			0.0100	0.0100	0.0100	0.0100	0.0100		0.0100	0.0100		0.0100		0.0100	0.0100	0.0100							0.0100				0.0100	0.0100	0.0100	0.0100	0.0100				0.0100		0.0100		0.0100		0.0100		
Uridine											0.0100											0.0100									0.0100					0.0100															
Valine	0.0800	0.0600	0.0600	0.0800		0.0800	0.0700	0.1100	0.1000	0.0800	0.0600	0.0600	0.0500	0.0600	0.0600	0.0900	0.0100	0.0700		0.0600	0.2000	0.0600	0.0700	0.0600	0.0400	0.0600	0.0400	0.0400	0.0500	0.0400	0.1600	0.0400	0.0500	0.0300	0.0500	0.0500	0.0400	0.0600	0.0500	0.0700	0.0400	0.0400	0.0300	0.0400	0.0500	0.0300	0.0600	0.0400	0.0500	0.0500	0.0300
Valproic acid	0.0100				0.0100											0.0100	0.0100				0.0100																														
Vanillic acid								0.0100																							0.0100					0.0100	0.0100														
Xanthosine										0.0100																		0.0100	0.0100		0.0100		0.0100		0.0100						0.0100		0.0100	0.0100			0.0100			0.0100
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	pubchem_id	inchi_key	kegg_id	other_id	other_id_type	ri	ri_type	moverz_quant	
1-Methyladenosine			C02494			1.38		282.1203	
2,4-Dihydroxybutanoic acid						1.06		119.0347	
2,6-Dihydroxybenzoic acid						5.1		153.0185	
2-Aminobutyric acid (or isomers)			C02261			0.87		102.057	
2-Hydroxy-2-methylbutanoic acid						3.64		117.0558	
2-Hydroxy-3-methylbutyric acid						3.89		117.0565	
2-Hydroxybutyric Acid						2.25		103.0408	
2-Hydroxyethanesulfonic acid			C05123			1.04		124.9924	
2-Hydroxyphenylacetate			C05852			4.93		151.0407	
2-Ketoisovaleric acid			C00141			2.99		115.0411	
2-Methylbutyrylglycine						4.12		158.0841	
2-Methylhippuric acid						4.99		194.0789	
3,4-Dihydroxyhydrocinnamic acid			C01197			4.48		181.0476	
3-(4-Hydroxyphenyl)Lactate			C03672			3.86		181.0519	
3-(4-Hydroxyphenyl)propionic acid			C01744			5.04		165.0578	
3-(4-Hydroxyphenyl)pyruvic acid			C01179			3.37		179.0365	
3,5-Dihydroxybenzoic acid						3.16		153.019	
3-Aminosalicylic acid						1.64		154.0479	
3-Hydroxy-3-Methylglutarate			C03761			2.13		161.0453	
3-Methylglutaconic acid						4.03		143.0348	
3-Methylhistamine						0.73		126.1028	
3-Methyl-L-Histidine			C01152			0.78		170.0927	
3-Phenyllactic acid			C05607			5.44		165.0568	
3-Ureidopropionate			C02642			1.16		133.061	
4-Acetamidobutanoate			C00334			2.62		146.0815	
4-Acetamidophenol			C06804			3.59		152.0686	
4-Guanidino butanoate			C01035			1.09		146.0925	
4-Hydroxybenzoic acid			C00156			4.11		137.0258	
4-Hydroxyhippuric acid						3.39		194.0482	
4-Hydroxyphenylacetate			C00642			4.41		151.0407	
4-Hydroxyphenylacetylglycine						3.41		208.0634	
4-Hydroxyphenylpropionylglycine						4.09		222.0792	
4-Imidazoleacetic Acid			C02835			0.88		127.0505	
4-Methyl-2-Oxovaleric Acid			C00233			4.68		129.0558	
4-Pyridoxate			C00847			2.65		182.0464	
5,6-Dihydrouracil			C00429			1.19		115.0505	
5-Aminovaleric acid			C00431			0.86		116.0732	
5-Hydroxy-L-Tryptophan			C00643			2.65		221.0927	
5-Hydroxymethyl-2-furancarboxylic acid			C20448			3.26		143.034	
Acetyl-L-carnitine			C02571			1.2		204.1235	
Adenosine			C00212			2.55		268.1043	
Adenosine 3',5'-Cyclic Monophosphate			C00575			3.21		328.0478	
Adipic acid			C06104			3.87		145.0515	
Allantoin			C01551			0.88		157.0372	
Alpha-Aminoadipate			C00956			0.93		162.0767	
Alpha-D-Glucose 1-Phosphate (or isomers)			C00103			0.92		261.0373	
alpha-Ketoglutaric acid			C00026			1.33		145.0144	
Azelaic Acid			C08261			6.38		187.0994	
Beta-N-Acetylglucosamine (or isomers)			C03878			0.94		222.0972	
beta-Pseudouridine			C02067			1.17		243.0625	
Cadaverine			C01672			0.71		103.1234	
Capryloyl glycine						7.38		202.1443	
cis-Aconitic acid			C00417			2.02		173.0092	
Citrulline			C00327			0.87		174.0895	
Creatine			C00300			0.89		132.0771	
Creatinine			C00791			0.84		114.067	
Cystathionine			C02291			0.81		223.0751	
Cytidine			C00475			0.91		242.0819	
Cytidine 2',3'-Cyclic Mono-Phos-Phate			C02354			0.88		306.0493	
Cytosine			C00380			0.83		112.0507	
D-Arabitol (or isomers)			D00061			0.87		151.0629	
Deoxycarnitine						0.86		146.118	
Deoxyuridine			C00526			2.39		227.0698	
D-Galactonic acid (or isomers)			C00880			0.91		195.0532	
D-Galacturonic acid (or isomers)			C00333			0.92		193.0371	
D-Glucono-1,5-Lactone			C00198			0.89		179.0548	
D-Glucose 6-Phosphate			C03251			1		259.0153	
D-Glucose (or isomers)			C00031			0.9		179.0562	
D-Gulonic Acid Gama-Lactone			C00800			0.89		177.042	
Dihydro-5-methyl-2,4(1H,3H)-pyrimidinedione			C00906			2.38		129.0662	
D-Mannosamine (or isomers)			C03570			0.8		180.0868	
D-Pantothenic Acid			C12276			3.65		220.1183	
D-Ribose (or isomers)			C00121			0.92		149.0465	
D-Sorbitol (or isomers)			C00794			0.87		181.0733	
Erucamide						10.61		338.3438	
Erucic Acid			C08316			10.12		339.3254	
Ethylmalonic Acid						3.18		131.0349	
Ferulate			C01494			5.34		195.0632	
Fumarate			C00122			1.33		115.0046	
Glutamic acid (or isomers)			C00025			0.87		146.0477	
Glutamine			C00064			0.85		145.0632	
Glutarate			C00489			2.84		131.0349	
Glycine			C00037			0.83		74.0254	
Glycolic acid			C00160			0.95		75.0099	
Guanidinoacetate			C00581			0.83		118.0612	
Guanosine 3',5'-Cyclic Monophosphate			C00942			3.06		344.043	
Hippurate			C01586			4.45		178.054	
Histamine			C00388			0.71		112.087	
Homocitrulline			C02427			0.91		188.1071	
Homovanillic acid			C05582			4.81		183.0634	
Homovanillic acid sulfate						4.25		261.0093	
Hypotaurine			C00519			0.86		108.0133	
Indole-3-Acetate			C00954			5.84		176.0712	
Indole-3-Carboxaldehyde			C08493			5.6		146.0603	
Indole-3-lactic acid			C02043			5.41		206.085	
Inosine			C00294			2.65		267.0727	
Isocaproylglycine						5.57		172.1007	
Isoleucine			C00407			2.08		132.1023	
Itaconic acid			C00490			2.01		129.0193	
Kynurenic acid			C01717			4.45		190.0503	
Lactic acid			C01432			1.28		89.0251	
L-Arginine			C00062			0.78		175.1199	
L-Asparagine			C00152			0.82		133.0609	
L-Aspartic acid			C00049			0.93		132.0319	
L-Carnitine			C00318			0.83		162.1129	
Leucine			C00123			2.26		132.1022	
L-Glutamine			C00064			0.83		147.0765	
L-Homoarginine			C01924			0.84		189.1342	
L-Methionine			C00073			1.33		150.0586	
L-Phenylalanine			C00079			3.25		166.0866	
L-Pyroglutamic acid			C01879			1.63		130.0501	
L-Serine			C00065			0.81		106.0502	
L-Threonine (or isomers)			C00188			0.84		120.0655	
Lysine			C00047			0.74		147.1133	
Maltotriose			C01835			0.94		503.1654	
Mannitol (or isomers)			C00392			0.87		183.0862	
Methyl Beta-D-Galactoside			C03619			0.88		193.0716	
Methyl Indole-3-Acetate			C20635			6.78		190.0864	
Methylsuccinic acid						3.32		131.0348	
N-(2-Furoyl)glycine						3.34		170.0449	
N-(3-Indolylacetyl)-L-alanine						5.56		247.1084	
N-(3-Phenylpropionyl)glycine						5.69		206.0848	
N-Acetyl-Dl-Glutamic Acid						1.74		190.0714	
N-Acetyl-Dl-Methionine			C02712			4.14		192.0694	
N-Acetyl-Dl-Serine						1.12		146.0473	
N-Acetyl-D-Mannosamine (or isomers)			C00645			0.92		220.0784	
N-Acetylglycine						1.19		116.0365	
N-Acetyl-L-Alanine						1.9		130.0523	
N-Acetyl-L-aspartic acid			C01042			1.29		174.0419	
N-Acetyl-L-Leucine			C02710			5.41		172.0992	
N-Acetyl-L-tyrosine						4.12		224.0925	
N-Acetylneuraminate			C19910			1.01		308.0982	
N-Acetyltryptophan						5.58		245.096	
N-Alpha-Acetyl-L-Asparagine						0.9		175.0715	
N-alpha-Acetyl-L-Lysine			C12989			0.95		189.1236	
N-Butyrylglycine						3.26		146.0814	
N-Caproylglycine						5.69		174.1175	
N-(Cinnamoyl)glycine						5.82		206.0818	
Nepsilon,Nepsilon,Nepsilon-Trimethyllysine						0.76		189.16	
N-Formyl-L-methionine			C03145			3.69		176.0396	
Nicotinamide			C00153			1.4		123.0556	
Nicotinuric acid			C05380			2.63		179.0471	
N-Isobutyrylglycine/butyrylglycine (coelute)						3.2		144.0683	
N-Isovaleroylglycine						4.29		160.0972	
N-Methyl-L-Glutamate (or isomers)			C01046			0.9		160.0611	
N,N-Dimethylglycine (or isomers)			C01026			0.85		104.0707	
O-Acetyl-L-Serine (or isomers)			C00979			0.84		148.0608	
Orotic acid			C00295			1.23		155.0113	
Pantothenic acid			C00864			3.62		218.1035	
p-Coumaric acid			C00811			5.19		165.0552	
Phenylacetic acid			C07086			5.89		135.0466	
Phenylacetylglycine			C05598			4.86		194.0813	
Phenylpyruvic acid			C00166			5.08		163.0416	
Pimelic acid			C02656			4.78		159.0662	
Pipecolate						1.2		130.0866	
Proline			C00148			0.93		116.0706	
Riboflavin			C00255			4.96		377.1458	
Sebacic acid			C08277			6.92		201.1153	
SN-glycero-3-Phosphocholine			D07349			0.85		258.1103	
Spermidine			C00315			0.7		146.1653	
Stachyose (or isomers)			C01613			0.95		665.2143	
Suberic Acid			C08278			5.63		173.0831	
Suberylglycine						4.71		232.1187	
Succinic acid			C00042			1.75		117.0194	
Syringic acid			C10833			4.77		197.0471	
Taurine			C00245			0.85		124.0078	
Thymidine			C00214			3.25		241.0851	
Tiglyl glycine						4.04		158.0815	
Trigonelline			C01004			0.9		138.0548	
Trimethylamine N-oxide			C01104			0.85		76.076	
Tryptophan			C00078			3.88		205.0975	
Turanose (or isomers)			C19636			0.9		341.1115	
Tyrosine			C00082			1.71		182.0815	
Uracil			C00106			1.21		111.021	
Uridine			C00299			1.77		243.0647	
Valine			C00183			1.16		118.0865	
Valproic acid			C07185			8.03		143.1088	
Vanillic acid			C06672			4.59		167.0367	
Xanthosine			C01762			2.99		285.0825	
METABOLITES_END
#END