#METABOLOMICS WORKBENCH siwei0818_20200624_115129 DATATRACK_ID:2063 STUDY_ID:ST001413 ANALYSIS_ID:AN002363 PROJECT_ID:PR000969
VERSION             	1
CREATED_ON             	June 26, 2020, 5:45 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolic and Transcriptomic Signatures of Prenatal Excessive Methionine in Mice
PR:PROJECT_TYPE                  	MS Analysis
PR:PROJECT_SUMMARY               	Micronutrients are key regulators of prenatal one-carbon (C1) metabolism. In
PR:PROJECT_SUMMARY               	this study, we show here that prenatal excessive methionine (MET), a principal
PR:PROJECT_SUMMARY               	micronutrient and methyl-donor, produces in early life stages significant
PR:PROJECT_SUMMARY               	changes in the components of brain C1 pathways and other metabolic pathways
PR:PROJECT_SUMMARY               	including glutamate transmission, mitochondrial function, and lipid metabolism.
PR:INSTITUTE                     	University of California, Irvine
PR:DEPARTMENT                    	Department of Pharmaceutical Sciences, School of Medicine; Department of
PR:DEPARTMENT                    	Computer Science, School of Information and Computer Sciences
PR:LABORATORY                    	Amal Alachkar Group; Pierre Baldi Group
PR:LAST_NAME                     	Chen
PR:FIRST_NAME                    	Siwei
PR:ADDRESS                       	66304 Verano Place Rd. South
PR:EMAIL                         	siweic@uci.edu
PR:PHONE                         	2066585923
#STUDY
ST:STUDY_TITLE                   	Metabolomic and Transcriptomic Signatures of Prenatal Excessive Methionine in
ST:STUDY_TITLE                   	Mice
ST:STUDY_TYPE                    	MS Analysis
ST:STUDY_SUMMARY                 	Micronutrients are key regulators of prenatal one-carbon (C1) metabolism. We
ST:STUDY_SUMMARY                 	show here that prenatal excessive methionine (MET), a principal micronutrient
ST:STUDY_SUMMARY                 	and methyl-donor, produces in early life stages significant changes in the
ST:STUDY_SUMMARY                 	components of brain C1 pathways and other metabolic pathways including glutamate
ST:STUDY_SUMMARY                 	transmission, mitochondrial function, and lipid metabolism.
ST:INSTITUTE                     	University of California, Irvine
ST:DEPARTMENT                    	Department of Pharmaceutical Sciences, School of Medicine. Department of
ST:DEPARTMENT                    	Computer Science, School of Information and Computer Sciences
ST:LABORATORY                    	Amal Alachkar Group. Pierre Baldi Group
ST:LAST_NAME                     	Chen
ST:FIRST_NAME                    	Siwei
ST:ADDRESS                       	66304 Verano Place Rd. South
ST:EMAIL                         	siweic@uci.edu
ST:PHONE                         	2066585923
ST:NUM_GROUPS                    	4
ST:TOTAL_SUBJECTS                	28
ST:NUM_MALES                     	28
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:AGE_OR_AGE_RANGE              	newborn mice of 24hr old or adult mice of 13 week old
SU:GENDER                        	Male
SU:ANIMAL_ANIMAL_SUPPLIER        	Charles River Laboratories (Wilmington, MA)
#FACTORS
#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           	-	Adult1	Condition:Control | Age:13 weeks	RAW_FILE_NAME=Alachkar007_posHILIC_1_001_C.wiff;Alachkar007_posHILIC_1_001_C.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Adult2	Condition:Control | Age:13 weeks	RAW_FILE_NAME=Alachkar001_posHILIC_2_002_C.wiff;Alachkar001_posHILIC_2_002_C.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Adult3	Condition:Control | Age:13 weeks	RAW_FILE_NAME=Alachkar009_posHILIC_3_003_C.wiff;Alachkar009_posHILIC_3_003_C.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Adult4	Condition:Control | Age:13 weeks	RAW_FILE_NAME=Alachkar004_posHILIC_4_004_C.wiff;Alachkar004_posHILIC_4_004_C.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Adult5	Condition:Control | Age:13 weeks	RAW_FILE_NAME=Alachkar011_posHILIC_5_005_C.wiff;Alachkar011_posHILIC_5_005_C.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Adult6	Condition:Control | Age:13 weeks	RAW_FILE_NAME=Alachkar006_posHILIC_6_006_C.wiff;Alachkar006_posHILIC_6_006_C.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Adult7	Condition:Methionine | Age:13 weeks	RAW_FILE_NAME=Alachkar002_posHILIC_7_007_M.wiff;Alachkar002_posHILIC_7_007_M.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Adult8	Condition:Methionine | Age:13 weeks	RAW_FILE_NAME=Alachkar010_posHILIC_8_008_M.wiff;Alachkar010_posHILIC_8_008_M.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Adult9	Condition:Methionine | Age:13 weeks	RAW_FILE_NAME=Alachkar008_posHILIC_9_009_M.wiff;Alachkar008_posHILIC_9_009_M.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Adult10	Condition:Methionine | Age:13 weeks	RAW_FILE_NAME=Alachkar003_posHILIC_10_010_M.wiff;Alachkar003_posHILIC_10_010_M.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Adult11	Condition:Methionine | Age:13 weeks	RAW_FILE_NAME=Alachkar005_posHILIC_11_011_M.wiff;Alachkar005_posHILIC_11_011_M.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Adult12	Condition:Methionine | Age:13 weeks	RAW_FILE_NAME=Alachkar012_posHILIC_12_012_M.wiff;Alachkar012_posHILIC_12_012_M.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Newborn1	Condition:Control | Age:24 hour	RAW_FILE_NAME=Alachkar011_MX412744_posHILIC_1-001.wiff;Alachkar011_MX412744_posHILIC_1-001.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Newborn2	Condition:Control | Age:24 hour	RAW_FILE_NAME=Alachkar014_MX412744_posHILIC_2-002.wiff;Alachkar014_MX412744_posHILIC_2-002.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Newborn3	Condition:Control | Age:24 hour	RAW_FILE_NAME=Alachkar013_MX412744_posHILIC_3-003.wiff;Alachkar013_MX412744_posHILIC_3-003.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Newborn4	Condition:Control | Age:24 hour	RAW_FILE_NAME=Alachkar016_MX412744_posHILIC_4-004.wiff;Alachkar016_MX412744_posHILIC_4-004.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Newborn5	Condition:Control | Age:24 hour	RAW_FILE_NAME=Alachkar012_MX412744_posHILIC_5-005.wiff;Alachkar012_MX412744_posHILIC_5-005.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Newborn6	Condition:Control | Age:24 hour	RAW_FILE_NAME=Alachkar001_MX412744_posHILIC_6-006.wiff;Alachkar001_MX412744_posHILIC_6-006.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Newborn7	Condition:Control | Age:24 hour	RAW_FILE_NAME=Alachkar007_MX412744_posHILIC_7-007.wiff;Alachkar007_MX412744_posHILIC_7-007.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Newborn8	Condition:Control | Age:24 hour	RAW_FILE_NAME=Alachkar009_MX412744_posHILIC_8-008.wiff;Alachkar009_MX412744_posHILIC_8-008.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Newborn9	Condition:Methionine | Age:24 hour	RAW_FILE_NAME=Alachkar003_MX412744_posHILIC_9-009.wiff;Alachkar003_MX412744_posHILIC_9-009.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Newborn10	Condition:Methionine | Age:24 hour	RAW_FILE_NAME=Alachkar008_MX412744_posHILIC_10-010.wiff;Alachkar008_MX412744_posHILIC_10-010.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Newborn11	Condition:Methionine | Age:24 hour	RAW_FILE_NAME=Alachkar005_MX412744_posHILIC_11-011.wiff;Alachkar005_MX412744_posHILIC_11-011.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Newborn12	Condition:Methionine | Age:24 hour	RAW_FILE_NAME=Alachkar006_MX412744_posHILIC_12-012.wiff;Alachkar006_MX412744_posHILIC_12-012.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Newborn13	Condition:Methionine | Age:24 hour	RAW_FILE_NAME=Alachkar015_MX412744_posHILIC_13-013.wiff;Alachkar015_MX412744_posHILIC_13-013.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Newborn14	Condition:Methionine | Age:24 hour	RAW_FILE_NAME=Alachkar004_MX412744_posHILIC_14-014.wiff;Alachkar004_MX412744_posHILIC_14-014.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Newborn15	Condition:Methionine | Age:24 hour	RAW_FILE_NAME=Alachkar010_MX412744_posHILIC_15-015.wiff;Alachkar010_MX412744_posHILIC_15-015.wiff.scan
SUBJECT_SAMPLE_FACTORS           	-	Newborn16	Condition:Methionine | Age:24 hour	RAW_FILE_NAME=Alachkar002_MX412744_posHILIC_16-016.wiff;Alachkar002_MX412744_posHILIC_16-016.wiff.scan
#COLLECTION
CO:COLLECTION_SUMMARY            	Metabolic profiling on whole homogenate brain tissues collected from 24 hours or
CO:COLLECTION_SUMMARY            	13 weeks’ old mice was carried out at the West Coast metabolics center
CO:COLLECTION_SUMMARY            	(University of California Davis).
CO:SAMPLE_TYPE                   	Brain
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Swiss Webster mice, 8-9 weeks’ age, were obtained from Charles River
TR:TREATMENT_SUMMARY             	Laboratories (Wilmington, MA). One male and two female mice were group-housed
TR:TREATMENT_SUMMARY             	and maintained on a 12- hours light/dark cycle (light on at 7:00 am) with food
TR:TREATMENT_SUMMARY             	and water available ad libitum. Pregnant mice were individually housed from the
TR:TREATMENT_SUMMARY             	thirteen day of pregnancy (gestational day 13) until delivery. Pregnant mice
TR:TREATMENT_SUMMARY             	that mated with the same male mouse were subcutaneously administered with
TR:TREATMENT_SUMMARY             	L-Methionine (MET) at a dose of 750 mg/kg (Sigma-Aldrich) or saline (SAL) twice
TR:TREATMENT_SUMMARY             	a day for seven to eight consecutive days from gestational day 14 until
TR:TREATMENT_SUMMARY             	delivery.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Metabolic profiling on whole homogenate brain tissues collected from 24 hours or
SP:SAMPLEPREP_SUMMARY            	13 weeks’ old mice was carried out at the West Coast metabolics center
SP:SAMPLEPREP_SUMMARY            	(University of California Davis).
SP:PROCESSING_STORAGE_CONDITIONS 	-80℃
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	SCIEX 6600TTOF
CH:COLUMN_NAME                   	Thermo Accucore HILIC (100 x 2.1mm, 2.6um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 6600 TripleTOF
MS:INSTRUMENT_TYPE               	Triple TOF
MS:MS_TYPE                       	APCI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	None
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	m/z
MS_METABOLITE_DATA_START
Samples	Newborn1	Newborn2	Newborn3	Newborn4	Newborn5	Newborn6	Newborn7	Newborn8	Newborn9	Newborn10	Newborn11	Newborn12	Newborn13	Newborn14	Newborn15	Newborn16	Adult1	Adult2	Adult3	Adult4	Adult5	Adult6	Adult7	Adult8	Adult9	Adult10	Adult11	Adult12
Factors	Condition:Control | Age:24 hour	Condition:Control | Age:24 hour	Condition:Control | Age:24 hour	Condition:Control | Age:24 hour	Condition:Control | Age:24 hour	Condition:Control | Age:24 hour	Condition:Control | Age:24 hour	Condition:Control | Age:24 hour	Condition:Methionine | Age:24 hour	Condition:Methionine | Age:24 hour	Condition:Methionine | Age:24 hour	Condition:Methionine | Age:24 hour	Condition:Methionine | Age:24 hour	Condition:Methionine | Age:24 hour	Condition:Methionine | Age:24 hour	Condition:Methionine | Age:24 hour	Condition:Control | Age:13 weeks	Condition:Control | Age:13 weeks	Condition:Control | Age:13 weeks	Condition:Control | Age:13 weeks	Condition:Control | Age:13 weeks	Condition:Control | Age:13 weeks	Condition:Methionine | Age:13 weeks	Condition:Methionine | Age:13 weeks	Condition:Methionine | Age:13 weeks	Condition:Methionine | Age:13 weeks	Condition:Methionine | Age:13 weeks	Condition:Methionine | Age:13 weeks
15N2-L-Arginine iSTD	18702.0	22260.0	14063.0	18325.0	12987.0	16299.0	18032.0	16886.0	16294.0	16269.0	17178.0	18813.0	21294.0	17013.0	16242.0	18262.0												
CUDA iSTD	198570.0	181521.0	191888.0	197741.0	187906.0	159654.0	185691.0	191488.0	191612.0	192812.0	202857.0	201796.0	196272.0	193443.0	198422.0	190017.0												
D3-1-Methylnicotinamide iSTD	859724.0	855950.0	849699.0	860063.0	666126.0	805567.0	934581.0	818630.0	881689.0	817417.0	879535.0	930366.0	864487.0	813562.0	877880.0	872975.0												
D3-AC(2:0) iSTD	132977.0	131525.0	122964.0	148199.0	119618.0	117057.0	129046.0	135243.0	113442.0	131170.0	140187.0	131512.0	131577.0	122613.0	122888.0	121951.0												
D3-Creatine iSTD	26613.0	29644.0	22701.0	22511.0	23471.0	28041.0	20926.0	22709.0	24145.0	23132.0	18982.0	29638.0	23148.0	21077.0	22258.0	24899.0												
D3-Creatinine iSTD	429805.0	428142.0	409938.0	422128.0	132955.0	335950.0	394382.0	308337.0	397942.0	369080.0	406429.0	415120.0	410416.0	393062.0	407654.0	397245.0												
D3-DL-Alanine iSTD	1166.0	1232.0	1148.0	989.0	1150.0	1317.0	963.0	1099.0	1203.0	1184.0	1183.0	1387.0	1072.0	942.0	938.0	1239.0												
D3-DL-Aspartic acid iSTD	12602.0	14095.0	13120.0	12071.0	10468.0	13245.0	11893.0	11398.0	11414.0	11593.0	12021.0	12727.0	11932.0	10768.0	11008.0	11631.0												
D3-DL-Glutamic acid iSTD	19118.0	19533.0	19065.0	19793.0	15684.0	17624.0	20214.0	17679.0	17798.0	20488.0	20075.0	21777.0	18942.0	16550.0	18559.0	19178.0												
D3-Histamine, N-methyl- iSTD	5128.0	5218.0	4836.0	5041.0	4092.0	5055.0	4158.0	4446.0	3662.0	4806.0	4397.0	4603.0	3661.0	3510.0	4753.0	4440.0												
D3-L-Carnitine iSTD	478395.0	553498.0	391996.0	512658.0	450888.0	543123.0	467033.0	403418.0	487504.0	532511.0	421277.0	518128.0	474759.0	493259.0	476317.0	456530.0												
D5-L-Glutamine iSTD	35255.0	32618.0	28295.0	32369.0	26661.0	34410.0	31170.0	29115.0	30208.0	32193.0	32782.0	39111.0	31629.0	32218.0	29686.0	32028.0												
D9-Betaine iSTD	138969.0	136038.0	109064.0	148438.0	119504.0	114818.0	133784.0	139619.0	104424.0	117708.0	125221.0	139085.0	129916.0	124905.0	112949.0	111459.0												
D9-Butyrobetaine iSTD	766633.0	831547.0	560620.0	826136.0	700165.0	781046.0	697213.0	603659.0	732791.0	795756.0	655155.0	786575.0	708741.0	735313.0	748663.0	692352.0												
D9-Choline Istd	61023.0	67629.0	53785.0	61199.0	28561.0	57336.0	60505.0	36718.0	53169.0	58216.0	55600.0	69454.0	54737.0	57309.0	52744.0	46696.0												
D9-Crotonobetaine iSTD	292558.0	352083.0	268754.0	325131.0	289098.0	346872.0	284280.0	247333.0	306176.0	331527.0	259218.0	328601.0	303092.0	305100.0	296235.0	281645.0												
D9-TMAO iSTD	40886.0	45575.0	39946.0	44776.0	24551.0	40032.0	42761.0	34646.0	41610.0	37216.0	42327.0	44835.0	40984.0	40108.0	40609.0	37701.0												
Val-Tyr-Val iSTD	70247.0	74356.0	69580.0	73369.0	64071.0	70323.0	77158.0	73031.0	77771.0	69494.0	75329.0	71065.0	71556.0	71130.0	72824.0	71139.0												
(2R)-3-Hydroxyisovaleroylcarnitine	10752.0	8113.0	25702.0	17209.0	10224.0	16832.0	16000.0	29160.0	21966.0	31896.0	25519.0	20638.0	30738.0	36539.0	48714.0	16987.0	11936.0	10823.0	10152.0	16355.0	12396.0	11777.0	11282.0	11852.0	15009.0	11633.0	10110.0	15183.0
.beta.-Nicotinamide adenine dinucleotide	4372.0	3682.0	2882.0	9037.0	2724.0	3596.0	7234.0	4964.0	5957.0	5274.0	6116.0	5622.0	5058.0	6312.0	1544.0	4848.0												
1-Methyladenosine A	6526.0	4420.0	8908.0	9017.0	6832.0	8069.0	8152.0	5861.0	8210.0	6634.0	5890.0	4257.0	7944.0	6395.0	14531.0	9201.0												
1-Methylguanosine	2116.0	1065.0	2556.0	3173.0	1510.0	2556.0	2907.0	1554.0	2563.0	1762.0	2603.0	1677.0	3236.0	2694.0	3440.0	2132.0												
1-Methylhistamine	4466.0	2379.0	4255.0	4624.0	4346.0	1548.0	5621.0	2088.0	6052.0	10502.0	8626.0	4243.0	2270.0	5403.0	14900.0	3959.0												
1-Methylnicotinamide	8811.0	6923.0	8310.0	10070.0	5009.0	14643.0	7350.0	5113.0	7003.0	7544.0	16407.0	1921.0	6389.0	9070.0	14010.0	8559.0												
2'-Deoxycytidine	2637.0	3114.0	4600.0	4204.0	2525.0	3892.0	4878.0	2331.0	3374.0	4608.0	4452.0	2708.0	5562.0	4065.0	5792.0	2317.0												
2'-Fucosyllactose	643.0	626.0	506.0	476.0	466.0	428.0	420.0	643.0	880.0	578.0	486.0	365.0	595.0	526.0	5300.0	810.0												
2-Methylbutyryl-L-carnitine	15247.0	8983.0	22117.0	15000.0	16686.0	12753.0	12024.0	11772.0	23036.0	14162.0	4860.0	7444.0	8955.0	9688.0	21704.0	7151.0												
2-Propanamidoacetic acid	117.0	152664.0	939.0	38185.0	13979.0	76.0	22394.0	27307.0	27623.0	28703.0	31569.0	30526.0	39882.0	32920.0	27458.0	27161.0												
3.alpha.-Galactobiose	6.0	96.0	5260.0	1506.0	1541.0	7.0	5393.0	13895.0	29.0	6.0	2.0	4.0	10.0	2.0	6.0	92.0												
3-Aminoisobutyric acid	3929.0	1980.0	1890.0	3352.0	2569.0	2640.0	2458.0	3818.0	6701.0	2510.0	2683.0	1110.0	1793.0	3129.0	4874.0	6354.0												
3-Hydroxybutyrylcarnitine	3345.0	2079.0	3886.0	3434.0	3783.0	2316.0	2946.0	2948.0	4346.0	2326.0	2164.0	1283.0	3075.0	2157.0	6225.0	3329.0	1718.0	2048.0	1612.0	3768.0	1670.0	2482.0	1798.0	3120.0	2194.0	1857.0	1349.0	1176.0
4-Acetamidobutyric acid	2454.0	2417.0	1935.0	2059.0	458.0	1895.0	2087.0	1431.0	1981.0	2012.0	1906.0	1338.0	1413.0	1452.0	2516.0	1982.0												
4-Guanidinobutyric acid	4973.0	3368.0	3977.0	6477.0	3571.0	7047.0	5058.0	7599.0	5599.0	4973.0	4269.0	2911.0	3730.0	3657.0	5568.0	3799.0	1646.0	1318.0	1690.0	1511.0	1325.0	1120.0	1707.0	1473.0	1575.0	1616.0	1278.0	1202.0
5-Cholesten-3-beta-7-alpha-diol	1866.0	134095.0	177274.0	2162.0	888.0	1648.0	1900.0	1720.0	1870.0	1733.0	1778.0	1957.0	227256.0	1942.0	899.0	1793.0												
5'-Methylthioadenosine	153.0	214.0	31307.0	338.0		213.0	232.0	176.0	195.0	204.0	198.0	155.0	293.0	223.0	169.0	141.0												
5'-S-Methyl-5'-thioadenosine	71706.0	52300.0	94305.0	95790.0	48074.0	74048.0	85575.0	72502.0	73217.0	85275.0	83931.0	47062.0	92844.0	81536.0	94838.0	61090.0												
7-Methylguanine	9059.0	3056.0	8708.0	7346.0	4785.0	7840.0	7373.0	5450.0	9046.0	8618.0	9387.0	7224.0	7026.0	8798.0	10805.0	7034.0												
Acetylcarnitine	43884.0	25117.0	77773.0	22266.0	345873.0	19804.0	39311.0	48900.0	59325.0	8954.0	17228.0	18644.0	49330.0	81801.0	288243.0	106408.0	581202.0	406480.0	627253.0	611203.0	666072.0	682134.0	610105.0	603545.0	471506.0	617435.0	570332.0	574321.0
Adenine	20040.0	15709.0	22377.0	23542.0	5538.0	18735.0	18753.0	18728.0	25747.0	22216.0	27581.0	21216.0	24123.0	21355.0	23072.0	19152.0	38320.0	33844.0	36305.0	50309.0	41473.0	40632.0	45623.0	40974.0	44950.0	36499.0	37091.0	31299.0
Adenosine	7434.0	5947.0	26138.0	10361.0	5131.0	6807.0	9847.0	5591.0	17406.0	9620.0	17921.0	5655.0	13096.0	9277.0	18746.0	5634.0	286549.0	420451.0	396354.0	478295.0	415397.0	504273.0	424155.0	452003.0	409216.0	467970.0	374521.0	379894.0
Adenosine 5'-monophosphate	4957.0	8707.0	9421.0	13713.0	6969.0	5491.0	12269.0	8442.0	4147.0	13308.0	10696.0	11690.0	11103.0	5810.0	9702.0	2314.0												
Adenosine-3-monophosphate	16201.0	17127.0	16585.0	40007.0	21544.0	23692.0	33542.0	18278.0	15938.0	35449.0	34257.0	27711.0	27438.0	20573.0	23525.0	8335.0												
Threonine	4316.0	4673.0	4988.0	5261.0	4108.0	4155.0	5248.0	5870.0	9206.0	5776.0	5979.0	4694.0	5570.0	4498.0	9533.0	7970.0												
Aspartic acid	4016.0	5649.0	5144.0	5933.0	4668.0	5910.0	6122.0	5227.0	7968.0	6118.0	6812.0	5598.0	5888.0	6156.0	8237.0	5990.0												
Benzyldimethylstearylammonium cation	3147.0	935.0	7381.0	377.0	221.0	1999.0	626.0	276.0	718.0	618.0	790.0	364.0	470.0	336.0	1806.0	770.0												
Benzyldimethyltetradecylammonium cation	3564.0	6288.0	11954.0	5116.0	1976710.0	6610.0	8416.0	122687.0	6234.0	9478.0	8950.0	11548.0	6244.0	2989.0	4154.0	13733.0												
Betaine	336932.0	217733.0	388373.0	352753.0	324376.0	209982.0	352995.0	300999.0	474056.0	437584.0	555145.0	353180.0	447688.0	475173.0	817944.0	348069.0												
Betaine aldehyde cation	2584.0	1450.0	3160.0	2673.0	817.0	1654.0	3117.0	3909.0	3716.0	1779.0	3417.0	2400.0	4158.0	3672.0	3651.0	8208.0	8842.0	621.0	3905.0	2912.0	5642.0	3513.0	3511.0	3395.0	2984.0	5238.0	11028.0	2759.0
Biliverdin	694.0	2068.0	2002.0	871.0	2167.0	473.0	1222.0	2182.0	1843.0	1973.0	1233.0	757.0	1812.0	1637.0	5145.0	1639.0												
Carnitine	510446.0	482318.0	603732.0	617442.0	362756.0	580641.0	546583.0	537436.0	540427.0	593293.0	477634.0	357364.0	570431.0	586056.0	872086.0	388289.0	283879.0	167281.0	269078.0	258471.0	224977.0	322145.0	249917.0	235642.0	220211.0	304300.0	286246.0	244627.0
Carnosine	301.0	416.0	263.0	968.0	279.0	925.0	2768.0	753.0	771.0	939.0	503.0	414.0	951.0	581.0	2798.0	817.0												
Choline cation	1836412.0	1590998.0	2196188.0	1943658.0	561025.0	1619743.0	1759520.0	1983250.0	2244350.0	1622696.0	2020013.0	1546514.0	2010619.0	1931225.0	2052025.0	2171337.0	1217245.0	772209.0	1087184.0	1025921.0	1156596.0	1035075.0	1024364.0	1059720.0	1051842.0	1046793.0	1195506.0	969609.0
Citrulline	11251.0	13405.0	12849.0	23709.0	12117.0	16467.0	21888.0	14682.0	26167.0	30799.0	26219.0	20360.0	28302.0	20120.0	21466.0	16924.0												
Creatine	1669737.0	1606872.0	1683330.0	1927401.0	1490406.0	1962784.0	1738543.0	1810516.0	2176607.0	1962478.0	1721799.0	1735659.0	2099375.0	1997735.0	2226449.0	1802129.0	74417.0	73081.0	71256.0	86168.0	79290.0	73403.0	55786.0	74645.0	76113.0	62017.0	54048.0	81093.0
Creatinine	36103.0	29803.0	45409.0	42983.0	10717.0	292986.0	43386.0	28420.0	57444.0	39054.0	45134.0	31902.0	49999.0	39937.0	55008.0	53022.0												
Cystathionine	2153.0	3738.0	2539.0	7367.0	2574.0	3434.0	7434.0	4876.0	8031.0	6727.0	7237.0	4950.0	5140.0	4514.0	5775.0	3333.0												
Cytidine	4569.0	6937.0	5760.0	6115.0	5355.0	5644.0	7666.0	2926.0	6903.0	7617.0	7457.0	5632.0	8176.0	5518.0	11145.0	2918.0												
Cytidine 5'-diphosphocholine	8214.0	5922.0	5398.0	13384.0	12788.0	3705.0	13791.0	8424.0	13408.0	11871.0	16532.0	15003.0	14868.0	22652.0	5952.0	12745.0												
Cytidine 5'-monophosphate	2279.0	2534.0	2105.0	5504.0	1848.0	2485.0	4540.0	2853.0	2584.0	5036.0	4151.0	3445.0	4325.0	3652.0	4170.0	1716.0												
Indole-3-lactic acid	7203.0	6178.0	13925.0	14024.0	5842.0	12585.0	16614.0	14989.0	10567.0	7399.0	11319.0	3910.0	15283.0	10765.0	11291.0	12384.0												
Turanose	449.0	1748.0	17839.0	7804.0	7631.0	717.0	20260.0	53372.0	827.0	677.0	497.0	426.0	603.0	378.0	352.0	1708.0												
Ergothioneine	2997.0	1775.0	2175.0	3636.0	2426.0	2402.0	2926.0	3619.0	7070.0	4504.0	4569.0	1501.0	4041.0	5759.0	9298.0	5069.0	2498.0	1497.0	2210.0	2331.0	2933.0	2184.0	2029.0	2592.0	1389.0	1766.0	2180.0	1833.0
Ethylenediaminetetraacetic acid	1177.0	132.0	96.0	162.0	775.0	6664.0	255.0	192.0	2502.0	295.0	504.0	296.0	159.0	884.0	177.0	8170.0												
Glutamic acid	70179.0	57313.0	60010.0	92832.0	54507.0	62466.0	84664.0	72898.0	99974.0	84654.0	70658.0	58753.0	82160.0	55973.0	84526.0	79744.0												
Glutamine	56597.0	58146.0	62668.0	88442.0	55891.0	66394.0	86280.0	94769.0	130643.0	79682.0	75805.0	53795.0	78204.0	76398.0	108345.0	78992.0												
Guanine	2245.0	1786.0	2259.0	2674.0	2240.0	2011.0	2858.0	3645.0	4049.0	2283.0	2761.0	2546.0	3176.0	2596.0	3234.0	3492.0	2292.0	967.0	2044.0	850.0	2149.0	931.0	1207.0	1126.0	1114.0	400.0	1249.0	804.0
Guanosine	6610.0	12215.0	9898.0	6600.0	8855.0	3628.0	6259.0	8813.0	8363.0	10370.0	7079.0	7755.0	14582.0	8191.0	8879.0	8368.0	14846.0	4531.0	13605.0	6205.0	5683.0	8558.0	14548.0	12775.0	4082.0	10981.0	15867.0	4131.0
Guanosine 5'-tetraphosphate	17678.0	18915.0	14289.0	35294.0	19788.0	15209.0	36695.0	26410.0	31185.0	34263.0	31158.0	28001.0	28854.0	33406.0	35920.0	20123.0												
H-gamma-glutamyl-glutamine	768.0	1746.0	2893.0	2385.0	1172.0	900.0	1271.0	1615.0	4557.0	1573.0	3669.0	1455.0	2214.0	3333.0	5883.0	1169.0												
Hypoxanthine	788.0	1136.0	355844.0	922.0	767.0	804.0	1002.0	913.0	1528.0	994.0	731.0	609.0	1125.0	743.0	1296.0	1348.0	161667.0	54185.0	140917.0	73367.0	71749.0	65975.0	144638.0	121277.0	61064.0	98747.0	160203.0	53727.0
Inosine	79118.0	75288.0	121277.0	102116.0	84641.0	90007.0	91213.0	90131.0	112570.0	100498.0	102917.0	54954.0	108998.0	78243.0	115822.0	101979.0	130284.0	70211.0	119380.0	80952.0	77562.0	74852.0	122104.0	108287.0	70536.0	98538.0	131409.0	65968.0
Isoleucine	4290.0	3355.0	5247.0	4840.0	3886.0	3979.0	5379.0	7188.0	10211.0	5592.0	5854.0	3353.0	6788.0	5373.0	9797.0	13274.0												
Kynurenine	82.0	124.0	99.0	90.0	3838.0	120.0	133.0	328.0	143.0	73.0	77.0	139.0	82.0	66.0	104.0	116.0												
gamma.-Glutamyl-L-glutamic acid	2334.0	3040.0	2780.0	5433.0	1717.0	1817.0	4455.0	3762.0	5111.0	4526.0	5518.0	4280.0	4852.0	5325.0	6001.0	2600.0												
Tyrosine	281.0	546.0	3858.0	426.0	413.0	339.0	453.0	534.0	580.0	284.0	322.0	229.0	674.0	372.0	689.0	792.0												
Malonyl-carnitine	484.0	545.0	522.0	710.0	355.0	685.0	660.0	974.0	9715.0	12685.0	13194.0	5882.0	4878.0	11680.0	16893.0	3740.0												
Maltotetraose	2118.0	2061.0	1381.0	2987.0	778.0	2018.0	2644.0	3764.0	2271.0	3522.0	3551.0	2235.0	2072.0	2189.0	736.0	2600.0												
Melibiose	2136.0	2652.0	2680.0	2789.0	8073.0	1958.0	2733.0	4567.0	6740.0	4001.0	2424.0	1275.0	1612.0	2323.0	10215.0	6683.0												
Methacholine cation	113987.0	101657.0	215764.0	166049.0	93927.0	141022.0	166027.0	153758.0	134120.0	195246.0	201445.0	155176.0	232399.0	134798.0	282983.0	117710.0												
Methionine	2915.0	1983.0	3543.0	4025.0	3392.0	2520.0	3761.0	5018.0	7979.0	2640.0	3510.0	1572.0	4421.0	3168.0	8897.0	12130.0												
Methioninesulfoxide	4353.0	5570.0	5443.0	5127.0	3344.0	6978.0	7533.0	6964.0	3211.0	5739.0	5876.0	4773.0	5850.0	5694.0	6505.0	2784.0												
Methylglycinate	17.0	2311.0	13.0	545.0	154.0	12.0	247.0	356.0	254.0	402.0	424.0	310.0	554.0	350.0	292.0	272.0												
N8-Acetylspermidine	1213.0	847.0	415.0	903.0	2016.0	730.0	951.0	644.0	2068.0	798.0	892.0	677.0	1157.0	591.0	1222.0	1740.0												
N-Acetylalanine	86.0	46873.0	76.0	3931.0	8365.0	57.0	8467.0	5596.0	11016.0	3836.0	6303.0	15965.0	9351.0	12730.0	8115.0	9997.0												
N-Acetylaspartylglutamic acid	25498.0	22722.0	17361.0	42492.0	24487.0	22604.0	32086.0	35185.0	48507.0	31954.0	32345.0	26158.0	34875.0	34716.0	45683.0	39043.0												
N-Acetyl-Asp-Glu	9366.0	9040.0	3187.0	9646.0	8582.0	8143.0	9426.0	12268.0	13145.0	9763.0	10824.0	8187.0	10340.0	11221.0	11306.0	13524.0												
N,N,N trimethyllysine	33001.0	27801.0	17795.0	59485.0	32534.0	39868.0	57694.0	33188.0	49398.0	74644.0	66622.0	47265.0	51496.0	64979.0	72623.0	49325.0												
Nicotinamide	475313.0	461739.0	874510.0	457508.0	350834.0	371479.0	476521.0	579279.0	572583.0	491515.0	489502.0	376476.0	609757.0	476860.0	656079.0	539531.0	674880.0	437297.0	617371.0	648925.0	626256.0	574847.0	668591.0	601959.0	533849.0	614713.0	621580.0	576108.0
Norleucine	5469.0	5552.0	6991.0	6360.0	5229.0	5198.0	7788.0	8548.0	12509.0	6384.0	6068.0	4375.0	8244.0	5908.0	12222.0	18763.0												
Nudifloramide	8403.0	6152.0	6362.0	7626.0	3448.0	7838.0	7086.0	7112.0	5567.0	6907.0	11161.0	1866.0	7082.0	7277.0	9247.0	5692.0												
Palmitamide	1001.0	641.0	536.0	672.0	363.0	830767.0	3104.0	466.0	624.0	653.0	510.0	970.0	701.0	592.0	740.0	602.0												
Palmitoylcarnitine	692.0	580.0	7724.0	678.0	227.0	599.0	566.0	629.0	694.0	595.0	655.0	590.0	669.0	618.0	534.0	652.0	44742.0	17171.0	31532.0	35797.0	36021.0	36572.0	29485.0	35796.0	38234.0	26155.0	24383.0	28662.0
Pantothenic acid	184002.0	138858.0	177726.0	278617.0	66733.0	190011.0	157260.0	237790.0	263168.0	204342.0	328410.0	79727.0	154540.0	252926.0	267181.0	239886.0	125303.0	61469.0	121233.0	58445.0	55885.0	65176.0	227210.0	137068.0	75309.0	85697.0	138681.0	51789.0
Phenylacetylglutamine	187.0	203.0	180.0	199.0	154.0	16751.0	154.0	170.0	172.0	169.0	192.0	174.0	196.0	184.0	134.0	181.0												
Phenylacetyl-L-glutamine	85.0	76.0	74.0	66.0	75.0	8741.0	81.0	80.0	94.0	82.0	76.0	75.0	74.0	88.0	45.0	86.0												
Phenylalanine	21552.0	18452.0	26210.0	25474.0	18996.0	22630.0	30520.0	30456.0	51988.0	26795.0	30038.0	17582.0	30048.0	28131.0	45710.0	60135.0												
Pro-Gln	2618.0	2244.0	1792.0	3534.0	1481.0	1999.0	4905.0	4529.0	7359.0	3133.0	5208.0	2653.0	5033.0	2610.0	7294.0	12686.0												
Proline	11203.0	10464.0	11972.0	12972.0	10504.0	11183.0	11950.0	11092.0	22694.0	13201.0	12107.0	9620.0	15420.0	13094.0	24601.0	20034.0												
Propionylcarnitine	7923.0	3555.0	42120.0	6631.0	34094.0	7323.0	6100.0	18216.0	30530.0	2101.0	4665.0	5890.0	5487.0	12714.0	56734.0	9429.0	13046.0	15498.0	20734.0	20675.0	9929.0	8668.0	17917.0	21158.0	24474.0	20540.0	17429.0	15666.0
Pyrrole-2-carboxylic acid	4724.0	5370.0	8165.0	7780.0	3811.0	6858.0	8554.0	3973.0	5891.0	8096.0	7841.0	5139.0	9272.0	6867.0	9351.0	4445.0												
S-(5'-Adenosyl)-L-homocysteine	2874.0	2155.0	2653.0	4077.0	2735.0	3008.0	4084.0	2716.0	3403.0	4341.0	3869.0	2439.0	3809.0	2550.0	4273.0	3002.0	33033.0	19429.0	19762.0	23388.0	36103.0	14788.0	136864.0	20220.0	15516.0	99339.0	19379.0	55221.0
S-Adenosyl-L-methionine	2282.0	1916.0	1209.0	4441.0	2452.0	1870.0	4142.0	3764.0	4178.0	4477.0	4191.0	3022.0	3727.0	4358.0	2837.0	3578.0	21984.0	20160.0	19962.0	23385.0	23078.0	15557.0	17067.0	23216.0	8079.0	17977.0	15538.0	21586.0
SDMA	12300.0	6368.0	6147.0	13144.0	7500.0	13261.0	14156.0	11239.0	16754.0	12805.0	13990.0	10208.0	12813.0	9530.0	18767.0	15029.0												
Serine	1296.0	1106.0	1343.0	1518.0	997.0	1267.0	1551.0	1423.0	2574.0	1692.0	1356.0	1426.0	1844.0	1392.0	2471.0	2735.0												
Stachydrine	4941.0	3791.0	7085.0	7065.0	4979.0	25997.0	7417.0	4927.0	3601.0	5883.0	6670.0	2613.0	3757.0	4579.0	8537.0	3005.0												
Succinic acid	3438.0	3871.0	4728.0	3560.0	1570.0	3286.0	3886.0	3385.0	5974.0	3784.0	4187.0	2775.0	4444.0	3727.0	5642.0	5682.0												
Sucrose	6228.0	10178.0	64297.0	34928.0	36170.0	6689.0	65446.0	99917.0	15177.0	10280.0	5942.0	3550.0	5267.0	5470.0	25744.0	15198.0												
Taurine	67311.0	71294.0	123130.0	99487.0	61797.0	87044.0	104535.0	53626.0	110587.0	106272.0	99337.0	74841.0	106972.0	98412.0	116295.0	74391.0	51117.0	44242.0	52677.0	36784.0	47493.0	49178.0	48570.0	44932.0	30002.0	42812.0	53826.0	38558.0
Thionin	125305.0	114554.0	200883.0	157517.0	115668.0	137087.0	137245.0	133544.0	170127.0	155687.0	159145.0	82071.0	160132.0	116862.0	176275.0	161027.0												
Trigonelline	11395.0	6696.0	13580.0	14460.0	7257.0	46770.0	11545.0	11154.0	6857.0	8692.0	9918.0	4229.0	3391.0	7348.0	16068.0	5173.0												
Tryptophan	3889.0	3420.0	7702.0	7378.0	2984.0	6870.0	8502.0	8346.0	5573.0	3940.0	6174.0	2340.0	7977.0	6125.0	6111.0	6699.0												
Uridine	2224.0	2448.0	3178.0	2494.0	1451.0	2069.0	2888.0	1853.0	3046.0	2992.0	3069.0	1813.0	2788.0	2626.0	3594.0	2966.0												
Uridine 5'-monophosphate	11732.0	13205.0	12244.0	20490.0	9941.0	11962.0	22231.0	11027.0	11737.0	22357.0	20360.0	16661.0	19786.0	19557.0	21664.0	6913.0												
Uridine-5-diphosphoacetylglucosamine	9633.0	11191.0	12562.0	20992.0	11505.0	6746.0	19533.0	15332.0	14266.0	18730.0	17101.0	16012.0	19790.0	16277.0	26128.0	10652.0												
Urocanic acid	10355.0	14346.0	8556.0	10515.0	2514.0	5930.0	10303.0	9630.0	8208.0	14516.0	12694.0	5022.0	10756.0	8209.0	15888.0	10200.0												
1_15N2-L-Arginine iSTD																	36512.0	31789.0	31892.0	37940.0	40363.0	38510.0	35699.0	39024.0	43381.0	34399.0	43878.0	38553.0
1_CUDA iSTD																	153425.0	149509.0	160366.0	141317.0	158083.0	162531.0	152178.0	159413.0	149474.0	149176.0	155239.0	159513.0
1_D3-1-Methylnicotinamide iSTD																	51711.0	69873.0	55674.0	50360.0	53091.0	50874.0	49831.0	50822.0	53493.0	54191.0	56700.0	61784.0
1_D3-AC(2:0) iSTD																	156496.0	184085.0	172259.0	173141.0	159000.0	168096.0	164445.0	176020.0	194508.0	181002.0	165819.0	188609.0
1_D3-Creatine iSTD																	3442.0	4651.0	2570.0	3172.0	6804.0	3108.0	5230.0	3856.0	3148.0	3228.0	4704.0	4810.0
1_D3-Creatinine iSTD																	396766.0	398730.0	401851.0	393547.0	391902.0	411390.0	395203.0	404162.0	417760.0	414136.0	408110.0	402564.0
1_D3-DL-Alanine iSTD																	1521.0	1653.0	1356.0	1197.0	1157.0	1391.0	1642.0	1264.0	2119.0	1759.0	1608.0	1364.0
1_D3-DL-Aspartic acid iSTD																	9785.0	8306.0	9708.0	9226.0	9367.0	10251.0	9752.0	9012.0	9628.0	9664.0	10814.0	9472.0
1_D3-DL-Glutamic acid iSTD																	22279.0	22450.0	20578.0	19983.0	21590.0	20805.0	22052.0	20842.0	26309.0	21816.0	23985.0	21635.0
1_D3-Histamine, N-methyl- iSTD																	22293.0	24023.0	20905.0	24478.0	24666.0	23804.0	27462.0	23281.0	20853.0	24030.0	24073.0	23650.0
1_D3-L-Carnitine iSTD																	357888.0	323421.0	362725.0	351562.0	379469.0	420888.0	363662.0	316027.0	342065.0	441992.0	374646.0	417680.0
1_D5-L-Glutamine iSTD																	16488.0	17476.0	16669.0	15925.0	18457.0	16615.0	19544.0	17498.0	19881.0	17355.0	17319.0	17909.0
1_D9-Betaine iSTD																	533848.0	493541.0	514039.0	550257.0	591818.0	548134.0	519448.0	521360.0	704700.0	525052.0	586532.0	564436.0
1_D9-Butyrobetaine iSTD																	632933.0	582289.0	641133.0	634528.0	686687.0	801572.0	626268.0	549451.0	631938.0	797162.0	635668.0	768929.0
1_D9-Caffeine iSTD																	47226.0	56166.0	57182.0	47228.0	50555.0	51121.0	55288.0	48659.0	47064.0	52046.0	59584.0	58168.0
1_D9-Choline iSTD																	218064.0	340068.0	251108.0	260614.0	216849.0	258272.0	261507.0	268500.0	256308.0	260095.0	213314.0	293182.0
1_D9-Crotonobetaine iSTD																	389793.0	368900.0	391669.0	396960.0	404281.0	386551.0	408242.0	376051.0	390961.0	428962.0	401952.0	431461.0
1_D9-TMAO iSTD																	98719.0	102958.0	101994.0	97088.0	95831.0	99555.0	101549.0	97428.0	94182.0	103230.0	102160.0	97131.0
1_Val-Tyr-Val iSTD																	67699.0	69734.0	69186.0	70144.0	79143.0	70331.0	74955.0	67278.0	67235.0	81087.0	70637.0	75364.0
Dopamine																	275.0	363.0	376.0	395.0	516.0	1422.0	471.0	242.0	295.0	392.0	635.0	371.0
3-Methoxytyramine																	1889.0	1843.0	1821.0	577.0	1966.0	3007.0	3063.0	1805.0	1866.0	2786.0	1814.0	1965.0
DL-Norepinephrine																	64.0	109.0	75.0	76.0	91.0	48.0	84.0	107.0	481.0	55.0	169.0	70.0
(-)-Epinephrine																	520.0	334.0	442.0	563.0	722.0	679.0	4821.0	426.0	352.0	3317.0	492.0	1248.0
Histamine																	73796.0	33608.0	39362.0	58753.0	94082.0	21088.0	373243.0	53657.0	13336.0	249500.0	24571.0	125783.0
N-alpha-methylhistamine																	41456.0	16656.0	21362.0	33067.0	57852.0	11680.0	325277.0	22961.0	6522.0	197470.0	8178.0	89565.0
Homocysteine																	330.0	145.0	140.0	252.0	1042.0	103.0	1189.0	244.0	84.0	825.0	135.0	653.0
1-Methyladenosine B																	3122.0	2593.0	3394.0	3133.0	3733.0	4016.0	3283.0	3309.0	2268.0	2518.0	2327.0	2419.0
3-Methylcrotonylglycine																	16688.0	2739.0	17121.0	16190.0	14267.0	5064.0	15624.0	19475.0	12985.0	13281.0	14058.0	3259.0
4-Aminomethylcyclohexanecarboxylic acid																	1180.0	554.0	701.0	451.0	1207.0	547.0	1158.0	666.0	426.0	524.0	494.0	364.0
Acetylcholine cation																	23382.0	25251.0	19359.0	29203.0	34543.0	54424.0	13919.0	13463.0	14468.0	28214.0	16700.0	40995.0
Adenosine monophosphate																	557.0	2223.0	685.0	2134.0	2111.0	1197.0	75.0	1180.0	802.0	149.0	406.0	1354.0
Erythromycin																	5547.0	5855.0	6844.0	7738.0	5198.0	55747.0	7056.0	956495.0	4621.0	5359.0	8206.0	8987.0
Erythromycin A enol ether																	184.0	103.0	133.0	329.0	84.0	545.0	91.0	10378.0	204.0	100.0	203.0	415.0
gamma-Aminobutyric Acid (GABA)																	25999.0	11229.0	34506.0	15665.0	17976.0	24787.0	29639.0	27981.0	9428.0	21567.0	28101.0	11541.0
Glutathione (reduced)																	44896.0	68098.0	53229.0	63779.0	61145.0	56601.0	30197.0	54590.0	38776.0	30959.0	35798.0	57551.0
Isovaleryl-L-carnitine																	4159.0	4594.0	6136.0	6823.0	4498.0	5516.0	6308.0	8905.0	7063.0	7712.0	4155.0	3801.0
L-Arachidonoylcarnitine																	8170.0	7138.0	8814.0	10201.0	11225.0	10484.0	7387.0	9919.0	11166.0	6797.0	6624.0	9083.0
Myristoyl-L-carnitine																	20403.0	10042.0	13685.0	18062.0	15329.0	15686.0	12313.0	13232.0	15866.0	10737.0	9979.0	14991.0
N-(15Z-Tetracosenoyl)-1-.beta.-galactosylsphing-4-enine																	13321.0	2726.0	11816.0	22145.0	21382.0	11373.0	10376.0	12940.0	20235.0	16201.0	6842.0	19700.0
N-Acetyl-D-lactosamine																	2835.0	2670.0	2070.0	2111.0	2629.0	2044.0	1643.0	2822.0	1311.0	1830.0	1549.0	2258.0
N-Acetylhistidine																	36917.0	12075.0	22637.0	29820.0	29577.0	19560.0	19188.0	20903.0	19150.0	19182.0	12995.0	17772.0
N-Acetyl-L-aspartic acid																	1849.0	3920.0	4830.0	3691.0	2546.0	3711.0	2211.0	4358.0	3665.0	2280.0	2449.0	1921.0
N-Demethylerythromycin																	259.0	212.0	362.0	466.0	216.0	1321.0	353.0	17994.0	226.0	259.0	394.0	593.0
Oleoyl-L-carnitine																	19111.0	8050.0	13432.0	20861.0	20544.0	17776.0	11800.0	16328.0	19839.0	14483.0	9206.0	15945.0
Serotonin																	1748.0	4012.0	2141.0	2105.0	2314.0	47093.0	2072.0	4692.0	2409.0	3398.0	21286.0	3050.0
Stearoyl-L-carnitine																	10020.0	4549.0	7805.0	10339.0	9008.0	8319.0	7027.0	13576.0	9191.0	6841.0	7624.0	5978.0
TMAO																	2000.0	579.0	4488.0	563.0	734.0	1078.0	4553.0	4033.0	805.0	2775.0	4770.0	464.0
Tributylamine																	129297.0	170659.0	143881.0	195664.0	177865.0	136473.0	163712.0	158307.0	178826.0	165518.0	157694.0	188906.0
Urea																	49560.0	46511.0	48943.0	54074.0	43358.0	43097.0	48527.0	41603.0	37581.0	34492.0	40305.0	43853.0
Valine																	84357.0	38995.0	68415.0	59742.0	75676.0	94457.0	111050.0	86875.0	230428.0	87040.0	88729.0	53146.0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	InChI Key
15N2-L-Arginine iSTD
CUDA iSTD	HPTJABJPZMULFH-UHFFFAOYSA-N
D3-1-Methylnicotinamide iSTD
D3-AC(2:0) iSTD	JATPLOXBFFRHDN-SPMMGKNWSA-N
D3-Creatine iSTD	MEJYXFHCRXAUIL-NIIDSAIPSA-N
D3-Creatinine iSTD	DDRJAANPRJIHGJ-FIBGUPNXSA-N
D3-DL-Alanine iSTD	QNAYBMKLOCPYGJ-FIBGUPNXSA-N
D3-DL-Aspartic acid iSTD	CKLJMWTZIZZHCS-FUDHJZNOSA-N
D3-DL-Glutamic acid iSTD	WHUUTDBJXJRKMK-UHVFUKFASA-N
D3-Histamine, N-methyl- iSTD
D3-L-Carnitine iSTD	JXXCENBLGFBQJM-QKBJTWEASA-N
D5-L-Glutamine iSTD
D9-Betaine iSTD	HOPSCVCBEOCPJZ-KYRNGWDOSA-N
D9-Butyrobetaine iSTD
D9-Choline Istd	SGMZJAMFUVOLNK-KYRNGWDOSA-M
D9-Crotonobetaine iSTD
D9-TMAO iSTD	UYPYRKYUKCHHIB-GQALSZNTSA-N
Val-Tyr-Val iSTD	ZNGPROMGGGFOAA-JYJNAYRXSA-N
(2R)-3-Hydroxyisovaleroylcarnitine	IGLHHSKNBDXCEY-SECBINFHSA-N
.beta.-Nicotinamide adenine dinucleotide	BAWFJGJZGIEFAR-OWXIGJDBSA-N
1-Methyladenosine A	GFYLSDSUCHVORB-IOSLPCCCSA-N
1-Methylguanosine	UTAIYTHAJQNQDW-KQYNXXCUSA-N
1-Methylhistamine	FHQDWPCFSJMNCT-UHFFFAOYSA-N
1-Methylnicotinamide	LDHMAVIPBRSVRG-UHFFFAOYSA-O
2'-Deoxycytidine	CKTSBUTUHBMZGZ-SHYZEUOFSA-N
2'-Fucosyllactose	SNFSYLYCDAVZGP-UHFFFAOYSA-N
2-Methylbutyryl-L-carnitine	IHCPDBBYTYJYIL-QVDQXJPCSA-N
2-Propanamidoacetic acid	WOMAZEJKVZLLFE-UHFFFAOYSA-N
3.alpha.-Galactobiose	QIGJYVCQYDKYDW-SDOYDPJRSA-N
3-Aminoisobutyric acid	QCHPKSFMDHPSNR-UHFFFAOYSA-N
3-Hydroxybutyrylcarnitine	UEFRDQSMQXDWTO-YGPZHTELSA-N
4-Acetamidobutyric acid	UZTFMUBKZQVKLK-UHFFFAOYSA-N
4-Guanidinobutyric acid	TUHVEAJXIMEOSA-UHFFFAOYSA-N
5-Cholesten-3-beta-7-alpha-diol	OYXZMSRRJOYLLO-RVOWOUOISA-N
5'-Methylthioadenosine	WUUGFSXJNOTRMR-IOSLPCCCSA-N
5'-S-Methyl-5'-thioadenosine	WUUGFSXJNOTRMR-IOSLPCCCSA-N
7-Methylguanine	FZWGECJQACGGTI-UHFFFAOYSA-N
Acetylcarnitine	RDHQFKQIGNGIED-MRVPVSSYSA-O
Adenine	GFFGJBXGBJISGV-UHFFFAOYSA-N
Adenosine	OIRDTQYFTABQOQ-KQYNXXCUSA-N
Adenosine 5'-monophosphate	UDMBCSSLTHHNCD-KQYNXXCUSA-N
Adenosine-3-monophosphate	LNQVTSROQXJCDD-KQYNXXCUSA-N
Threonine	AYFVYJQAPQTCCC-HRFVKAFMSA-N
Aspartic acid	CKLJMWTZIZZHCS-REOHCLBHSA-N
Benzyldimethylstearylammonium cation	FWLORMQUOWCQPO-UHFFFAOYSA-N
Benzyldimethyltetradecylammonium cation	WNBGYVXHFTYOBY-UHFFFAOYSA-N
Betaine	KWIUHFFTVRNATP-UHFFFAOYSA-N
Betaine aldehyde cation	SXKNCCSPZDCRFD-UHFFFAOYSA-N
Biliverdin	QBUVFDKTZJNUPP-BBROENKCSA-N
Carnitine	PHIQHXFUZVPYII-ZCFIWIBFSA-N
Carnosine	CQOVPNPJLQNMDC-ZETCQYMHSA-N
Choline cation	OEYIOHPDSNJKLS-UHFFFAOYSA-N
Citrulline	RHGKLRLOHDJJDR-BYPYZUCNSA-N
Creatine	CVSVTCORWBXHQV-UHFFFAOYSA-N
Creatinine	DDRJAANPRJIHGJ-UHFFFAOYSA-N
Cystathionine	ILRYLPWNYFXEMH-WHFBIAKZSA-N
Cytidine	UHDGCWIWMRVCDJ-XVFCMESISA-N
Cytidine 5'-diphosphocholine	RZZPDXZPRHQOCG-OJAKKHQRSA-N
Cytidine 5'-monophosphate	IERHLVCPSMICTF-XVFCMESISA-N
Indole-3-lactic acid	XGILAAMKEQUXLS-UHFFFAOYSA-N
Turanose	RULSWEULPANCDV-PIXUTMIVSA-N
Ergothioneine	SSISHJJTAXXQAX-ZETCQYMHSA-N
Ethylenediaminetetraacetic acid	KCXVZYZYPLLWCC-UHFFFAOYSA-N
Glutamic acid	WHUUTDBJXJRKMK-VKHMYHEASA-N
Glutamine	ZDXPYRJPNDTMRX-UHFFFAOYSA-N
Guanine	UYTPUPDQBNUYGX-UHFFFAOYSA-N
Guanosine	NYHBQMYGNKIUIF-UUOKFMHZSA-N
Guanosine 5'-tetraphosphate	KDFXXNGTULMGMF-BDXYJKHTSA-N
H-gamma-glutamyl-glutamine	JBFYFLXEJFQWMU-WDSKDSINSA-N
Hypoxanthine	FDGQSTZJBFJUBT-UHFFFAOYSA-N
Inosine	UGQMRVRMYYASKQ-KQYNXXCUSA-N
Isoleucine	AGPKZVBTJJNPAG-WHFBIAKZSA-N
Kynurenine	YGPSJZOEDVAXAB-QMMMGPOBSA-N
gamma.-Glutamyl-L-glutamic acid	OWQDWQKWSLFFFR-WDSKDSINSA-N
Tyrosine	OUYCCCASQSFEME-UHFFFAOYSA-N
Malonyl-carnitine	ZGNBLKBZJBJFDG-SSDOTTSWSA-N
Maltotetraose	LUEWUZLMQUOBSB-CHYJJPLWSA-N
Melibiose	AYRXSINWFIIFAE-GFRRCQKTSA-N
Methacholine cation	NZWOPGCLSHLLPA-UHFFFAOYSA-N
Methionine	FFEARJCKVFRZRR-BYPYZUCNSA-N
Methioninesulfoxide	QEFRNWWLZKMPFJ-YGVKFDHGSA-N
Methylglycinate	KQSSATDQUYCRGS-UHFFFAOYSA-N
N8-Acetylspermidine	FONIWJIDLJEJTL-UHFFFAOYSA-N
N-Acetylalanine	KTHDTJVBEPMMGL-VKHMYHEASA-N
N-Acetylaspartylglutamic acid	OPVPGKGADVGKTG-BQBZGAKWSA-N
N-Acetyl-Asp-Glu	OPVPGKGADVGKTG-BQBZGAKWSA-N
N,N,N trimethyllysine	MXNRLFUSFKVQSK-UHFFFAOYSA-N
Nicotinamide	DFPAKSUCGFBDDF-UHFFFAOYSA-N
Norleucine	LRQKBLKVPFOOQJ-YFKPBYRVSA-N
Nudifloramide	JLQSXXWTCJPCBC-UHFFFAOYSA-N
Palmitamide	HSEMFIZWXHQJAE-UHFFFAOYSA-N
Palmitoylcarnitine	XOMRRQXKHMYMOC-UHFFFAOYSA-N
Pantothenic acid	GHOKWGTUZJEAQD-ZETCQYMHSA-N
Phenylacetylglutamine	JFLIEFSWGNOPJJ-JTQLQIEISA-N
Phenylacetyl-L-glutamine	JFLIEFSWGNOPJJ-JTQLQIEISA-N
Phenylalanine	COLNVLDHVKWLRT-UHFFFAOYSA-N
Pro-Gln	SHAQGFGGJSLLHE-BQBZGAKWSA-N
Proline	ONIBWKKTOPOVIA-BYPYZUCNSA-N
Propionylcarnitine	UFAHZIUFPNSHSL-UHFFFAOYSA-N
Pyrrole-2-carboxylic acid	WRHZVMBBRYBTKZ-UHFFFAOYSA-N
S-(5'-Adenosyl)-L-homocysteine	ZJUKTBDSGOFHSH-WFMPWKQPSA-N
S-Adenosyl-L-methionine	MEFKEPWMEQBLKI-VYZPSVTPSA-N
SDMA	HVPFXCBJHIIJGS-LURJTMIESA-N
Serine	MTCFGRXMJLQNBG-REOHCLBHSA-N
Stachydrine	CMUNUTVVOOHQPW-UHFFFAOYSA-N
Succinic acid	KDYFGRWQOYBRFD-UHFFFAOYSA-N
Sucrose	CZMRCDWAGMRECN-UGDNZRGBSA-N
Taurine	XOAAWQZATWQOTB-UHFFFAOYSA-N
Thionin	SHHZUHVSERGLNW-UHFFFAOYSA-O
Trigonelline	WWNNZCOKKKDOPX-UHFFFAOYSA-N
Tryptophan	QIVBCDIJIAJPQS-VIFPVBQESA-N
Uridine	DRTQHJPVMGBUCF-XVFCMESISA-N
Uridine 5'-monophosphate	DJJCXFVJDGTHFX-XVFCMESISA-N
Uridine-5-diphosphoacetylglucosamine	LFTYTUAZOPRMMI-MPIASZHXSA-N
Urocanic acid	LOIYMIARKYCTBW-OWOJBTEDSA-N
1_15N2-L-Arginine iSTD
1_CUDA iSTD
1_D3-1-Methylnicotinamide iSTD
1_D3-AC(2:0) iSTD
1_D3-Creatine iSTD
1_D3-Creatinine iSTD
1_D3-DL-Alanine iSTD
1_D3-DL-Aspartic acid iSTD
1_D3-DL-Glutamic acid iSTD
1_D3-Histamine, N-methyl- iSTD
1_D3-L-Carnitine iSTD
1_D5-L-Glutamine iSTD
1_D9-Betaine iSTD
1_D9-Butyrobetaine iSTD
1_D9-Caffeine iSTD
1_D9-Choline iSTD
1_D9-Crotonobetaine iSTD
1_D9-TMAO iSTD
1_Val-Tyr-Val iSTD
Dopamine	VYFYYTLLBUKUHU-UHFFFAOYSA-N
3-Methoxytyramine	KSRGADMGIRTXAF-UHFFFAOYSA-N
DL-Norepinephrine	SFLSHLFXELFNJZ-UHFFFAOYSA-N
(-)-Epinephrine	UCTWMZQNUQWSLP-VIFPVBQESA-N
Histamine	NTYJJOPFIAHURM-UHFFFAOYSA-N
N-alpha-methylhistamine	PHSPJQZRQAJPPF-UHFFFAOYSA-N
Homocysteine	FFFHZYDWPBMWHY-VKHMYHEASA-N
1-Methyladenosine B	GFYLSDSUCHVORB-IOSLPCCCSA-N
3-Methylcrotonylglycine	PFWQSHXPNKRLIV-UHFFFAOYSA-N
4-Aminomethylcyclohexanecarboxylic acid	GYDJEQRTZSCIOI-LJGSYFOKSA-N
Acetylcholine cation	OIPILFWXSMYKGL-UHFFFAOYSA-N
Adenosine monophosphate	LNQVTSROQXJCDD-HMEJCUHCSA-N
Erythromycin	ULGZDMOVFRHVEP-RWJQBGPGSA-N
Erythromycin A enol ether	JFVYXJKGJMUGRG-KJPZRSJGSA-N
gamma-Aminobutyric Acid (GABA)	BTCSSZJGUNDROE-UHFFFAOYSA-N
Glutathione (reduced)	RWSXRVCMGQZWBV-WDSKDSINSA-N
Isovaleryl-L-carnitine	IGQBPDJNUXPEMT-SNVBAGLBSA-N
L-Arachidonoylcarnitine	RBFQHRALHSUPIA-JTPUQHSZSA-N
Myristoyl-L-carnitine	PSHXNVGSVNEJBD-LJQANCHMSA-N
N-(15Z-Tetracosenoyl)-1-.beta.-galactosylsphing-4-enine	WBOZIXHPUPAOIA-YEWIENRVSA-N
N-Acetyl-D-lactosamine	HESSGHHCXGBPAJ-ZBELOFFLSA-N
N-Acetylhistidine	KBOJOGQFRVVWBH-ZETCQYMHSA-N
N-Acetyl-L-aspartic acid	OTCCIMWXFLJLIA-BYPYZUCNSA-N
N-Demethylerythromycin	TXOOBKBDBNRQCF-QNPWSHAKSA-N
Oleoyl-L-carnitine	IPOLTUVFXFHAHI-WHIOSMTNSA-N
Serotonin	ABJQKDJOYSQVFX-UHFFFAOYSA-N
Stearoyl-L-carnitine	FNPHNLNTJNMAEE-HSZRJFAPSA-N
TMAO	UYPYRKYUKCHHIB-UHFFFAOYSA-N
Tributylamine	IMFACGCPASFAPR-UHFFFAOYSA-N
Urea	XSQUKJJJFZCRTK-UHFFFAOYSA-N
Valine	KZSNJWFQEVHDMF-BYPYZUCNSA-N
METABOLITES_END
#END