#METABOLOMICS WORKBENCH sdasari_20140321_9643551_mwtab.txt DATATRACK_ID:78 STUDY_ID:ST000045 ANALYSIS_ID:AN000072 PROJECT_ID:PR000044
VERSION             	1
CREATED_ON          	2016-09-17
#PROJECT
PR:PROJECT_TITLE                 	Concordance of changes in metabolic pathways based on plasma metabolomics and
PR:PROJECT_TITLE                 	muscle transcriptomics in type 1 diabetes.
PR:PROJECT_TYPE                  	Untargeted LC-MS Metabolomics
PR:PROJECT_SUMMARY               	Insulin regulates many cellular processes, but the full impact of insulin
PR:PROJECT_SUMMARY               	on cellular functions remains to be defined. Applying a mass spectrometry-based
PR:PROJECT_SUMMARY               	metabolomics approach, we report here alterations of 330 plasma metabolites
PR:PROJECT_SUMMARY               	33 metabolic pathways during an 8-h insulin deprivation in type 1 diabetic
PR:PROJECT_SUMMARY               	These pathways included those known to be affected by insulin such as glucose,
PR:PROJECT_SUMMARY               	acid and lipid metabolism, Krebs cycle, and immune responses and those hitherto
PR:PROJECT_SUMMARY               	to be altered including prostaglandin, arachidonic acid, leukotrienes,
PR:PROJECT_SUMMARY               	nucleotides, and anti-inflammatory responses. A significant concordance of
PR:PROJECT_SUMMARY               	and skeletal muscle transcriptome-based pathways supports an assumption that
PR:PROJECT_SUMMARY               	metabolites are chemical fingerprints of cellular events. Although insulin
PR:PROJECT_SUMMARY               	normalized plasma glucose and many other metabolites, there were 71 metabolites
PR:PROJECT_SUMMARY               	24 pathways that differed between nondiabetes and insulin-treated type 1
PR:PROJECT_SUMMARY               	Confirmation of many known pathways altered by insulin using a single blood
PR:PROJECT_SUMMARY               	offers confidence in the current approach. Future research needs to be focused
PR:PROJECT_SUMMARY               	newly discovered pathways affected by insulin deficiency and systemic insulin
PR:PROJECT_SUMMARY               	to determine whether they contribute to the high morbidity and mortality in T1D
PR:PROJECT_SUMMARY               	insulin treatment.
PR:INSTITUTE                     	Mayo Clinic
PR:DEPARTMENT                    	Endocrinology
PR:LAST_NAME                     	Nair
PR:FIRST_NAME                    	Sreekumaran
PR:ADDRESS                       	200 First Street SW, Rochester, MN 55905
PR:EMAIL                         	Dasari.Surendra@mayo.edu
PR:PHONE                         	507-284-0513
PR:FUNDING_SOURCE                	R01 DK41973, UL1 RR024150-01
PR:PROJECT_COMMENTS              	22415876
#STUDY
ST:STUDY_TITLE                   	Plasma metabolomics:  Comparison of non-diabetic controls with T1D patients
ST:STUDY_TYPE                    	Drug effect study
ST:STUDY_SUMMARY                 	Non-diabetic controls whose metabolites were compared to T1D patients with and
ST:STUDY_SUMMARY                 	insulin. Seven C-peptide?negative T1D subjects were studied on two occasions:
ST:STUDY_SUMMARY                 	during insulin treatment and the other following withdrawal of insulin for 8 h
ST:STUDY_SUMMARY                 	compared with matched healthy ND participants
ST:INSTITUTE                     	Mayo Clinic
ST:DEPARTMENT                    	Endocrinology
ST:LAST_NAME                     	Nair
ST:FIRST_NAME                    	Sree
ST:ADDRESS                       	-
ST:EMAIL                         	Dasari.Surendra@mayo.edu
ST:PHONE                         	-
ST:NUM_GROUPS                    	1
ST:TOTAL_SUBJECTS                	7
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:SPECIES_GROUP                 	Human
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	T1D_S01	Group1B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	T1D_S02	Group2B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	T1D_S03	Group3B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	T1D_S04	Group4B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	T1D_S05	Group5B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	T1D_S06	Group6B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	T1D_S07	Group7B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	ND_S01	Group1C	Treatment:Saline Infusion	
SUBJECT_SAMPLE_FACTORS           	ND_S02	Group2C	Treatment:Saline Infusion	
SUBJECT_SAMPLE_FACTORS           	ND_S03	Group3C	Treatment:Saline Infusion	
SUBJECT_SAMPLE_FACTORS           	ND_S04	Group4C	Treatment:Saline Infusion	
SUBJECT_SAMPLE_FACTORS           	ND_S05	Group5C	Treatment:Saline Infusion	
SUBJECT_SAMPLE_FACTORS           	ND_S06	Group6C	Treatment:Saline Infusion	
SUBJECT_SAMPLE_FACTORS           	ND_S07	Group7C	Treatment:Saline Infusion	
#COLLECTION
CO:COLLECTION_SUMMARY            	Arterialized venous blood was obtained from a catheterized hand vein maintained
CO:COLLECTION_SUMMARY            	60°C using a hot box for the duration of the study. Plasma samples were stored
CO:COLLECTION_SUMMARY            	-80°C until analysis.
CO:SAMPLE_TYPE                   	Blood. Plasma was isolated for MS analysis.
CO:COLLECTION_LOCATION           	Hand vein
#TREATMENT
TR:TREATMENT_SUMMARY             	Saline Infusion | Insulin Withdrawal | Insulin Infusion
TR:TREATMENT_PROTOCOL_ID         	SI / IW / II
TR:TREATMENT_PROTOCOL_COMMENTS   	ND participants were kept on a saline infusion from the evening following their
TR:TREATMENT_PROTOCOL_COMMENTS   	| Insulin was discontinued for 8.6 +/- 0.6 h starting at 0400 h. | Insulin was
TR:TREATMENT_PROTOCOL_COMMENTS   	into a forearm vein to maintain blood glucose between 4.44 and 5.56 mmol | L
TR:TREATMENT_PROTOCOL_COMMENTS   	until 1200 h the next day.
TR:TREATMENT_COMPOUND            	Saline | Insulin
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Plasma quality-control samples used in the study were prepared from pooled
SP:SAMPLEPREP_SUMMARY            	spiked with a selection of metabolites to mimic elevated levels of metabolites
SP:SAMPLEPREP_SUMMARY            	I- (insulin withdrawn) condition. Plasma was spiked with a standard mixture
SP:SAMPLEPREP_SUMMARY            	ratio of plasma to spiking solution) containing 100 µg/mL niacin,
SP:SAMPLEPREP_SUMMARY            	leucine, isoleucine, phenylalanine, tryptophan, citric acid, glucose, hippuric
SP:SAMPLEPREP_SUMMARY            	and taurocholic acid dissolved in 1:1 acetonitrile/water. All plasma samples
SP:SAMPLEPREP_SUMMARY            	µL) were thawed on ice at 4°C followed by deproteinization with methanol (1:4
SP:SAMPLEPREP_SUMMARY            	of plasma to methanol) and vortexed for 10 s, followed by incubation at -20°C
SP:SAMPLEPREP_SUMMARY            	2 h. The samples were then centrifuged at 15,871g for 30 min at 4°C. The
SP:SAMPLEPREP_SUMMARY            	were lyophilized (Savant, Holbrook, NY) and stored at -20°C prior to analysis.
SP:SAMPLEPREP_SUMMARY            	samples were reconstituted in 50% H2O/acetonitrile and passed through a
SP:SAMPLEPREP_SUMMARY            	YM3 filter (Millipore Corporation). The supernatants were transferred to
SP:SAMPLEPREP_SUMMARY            	vials, stored in the autosampler at 4°C, and analyzed within 48 h of
SP:SAMPLEPREP_SUMMARY            	in buffer.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	C18
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	high-strength silica 2.1 150 mm, 1.8 m; Waters
CH:CHROMATOGRAPHY_COMMENTS       	The liquid chromatography platform consisted of an Acquity UPLC system (Waters,
CH:CHROMATOGRAPHY_COMMENTS       	MA). Plasma metabolite separation was achieved using both hydrophilic
CH:CHROMATOGRAPHY_COMMENTS       	chromatography (ethylene-bridged hybrid 2.1 150 mm, 1.7 m; Waters) and
CH:CHROMATOGRAPHY_COMMENTS       	liquid chromatography C18 (high-strength silica 2.1 150 mm, 1.8 m; Waters). For
CH:CHROMATOGRAPHY_COMMENTS       	column, the run time was 20 min at a flow rate of 400 L/min. Reverse-phase
CH:CHROMATOGRAPHY_COMMENTS       	was performed using 99% solvent A (5 mmol/L NH4 acetate, 0.1% formic acid, and
CH:CHROMATOGRAPHY_COMMENTS       	acetonitrile) to 100% solvent B (95% acetonitrile with 0.1% formic acid). The
CH:CHROMATOGRAPHY_COMMENTS       	was 0 min, 0% B; 1 min, 0% B; 3 min, 5% B; 13.0 min, 100% B; 16 min, 100% B;
CH:CHROMATOGRAPHY_COMMENTS       	min, 0% B; and 20 min, 0% B. Other LC parameters were injection volume 5 L and
CH:CHROMATOGRAPHY_COMMENTS       	temperature 50C. Each sample was injected in triplicate with blank injections
CH:CHROMATOGRAPHY_COMMENTS       	each sample. Quality controls and standards were run at the beginning and end
CH:CHROMATOGRAPHY_COMMENTS       	the sequence.
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6220 TOF
MS:INSTRUMENT_TYPE               	TOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Positive-ion mode/C18: A 6220 ToF MS (Agilent Technologies) was operated in
MS:MS_COMMENTS                   	positive and negative electrospray ionization modes using a scan range of
MS:MS_COMMENTS                   	m/z. The mass accuracy and mass resolution were <5 parts per million (ppm) and
MS:MS_COMMENTS                   	respectively. The instrument settings were as follows: nebulizer gas
MS:MS_COMMENTS                   	325°C, capillary voltage 3.5 kV, capillary temperature 300°C, fragmentor
MS:MS_COMMENTS                   	150 V, skimmer voltage 58 V, octapole voltage 250 V, cycle time 0.5 s, and run
MS:MS_COMMENTS                   	15.0 min.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Raw MS Intensities
MS_METABOLITE_DATA_START
Samples	Group1B	Group2B	Group3B	Group4B	Group5B	Group6B	Group7B	Group1C	Group2C	Group3C	Group4C	Group5C	Group6C	Group7C
Factors	Treatment:Insulin Withdrawal	Treatment:Insulin Withdrawal	Treatment:Insulin Withdrawal	Treatment:Insulin Withdrawal	Treatment:Insulin Withdrawal	Treatment:Insulin Withdrawal	Treatment:Insulin Withdrawal	Treatment:Saline Infusion	Treatment:Saline Infusion	Treatment:Saline Infusion	Treatment:Saline Infusion	Treatment:Saline Infusion	Treatment:Saline Infusion	Treatment:Saline Infusion
17beta-Estradiol17-(beta-D-glucuronide)	16075.0000	16793.0000	12625.0000	14479.5000	21789.6667	16797.0000	25006.6667	14597.0000				10527.0000		
18-bromo-9Z_17E-Octadecadiene-7_15-diynoicacid	59561.0000	38230.0000	28350.3333	15422.0000	18110.0000	49222.6667	58331.0000							
20alpha-Dihydroprednisolone	80647.1667	88830.1667	161664.3333	63119.1667	79997.0000	42765.3333	57004.0000	43349.0000	59488.6667	46110.0000	54185.0000	95471.6667	101950.0000	42913.0000
2_3-Dioxogulonicacid	104517.1667	151027.6667	227248.0000	122585.8333	71088.3333	133212.1667	144144.3333	84031.3333	157417.6667	200171.6667	102779.3333	103690.0000	233020.3333	153771.6667
25-hydroxyvitaminD225-(beta-glucuronide)/25hydroxyergocalciferol25-(beta-glucuronide)	30586.3333	24555.5000	21373.0000	17067.0000	17041.6667	18545.1667	11375.8333	39358.0000	21480.6667	16583.6667	16879.3333	17732.3333	18835.3333	27433.0000
25-hydroxyvitaminD225-(beta-glucuronide)/25hydroxyergocalciferol25-(beta-glucuronide)+2.0046735	18398.1667	20043.0000	18835.3333	10468.1667	11395.7500	12117.6667	9977.0000	24077.3333	14264.6667	10886.6667	9337.0000	11739.5000	11495.0000	20161.6667
2-Hydroxyadipicacid	688862.0000	959215.4000	884434.5000	1050881.6667	864490.8000	735505.6667	919196.7500		389129.0000	341779.0000	296386.0000	358608.5000	424822.6667	
2-oxoisocaproicacid	498275.1667	320516.8333	324811.3333	166728.0000	150672.6000	155579.5000	122349.5000	500784.0000	232031.3333	204786.0000	179671.6667	182594.3333	137252.3333	470846.3333
3-(a-Naphthoxy)lacticacidglucuronide	2118.0000	11824.0000	15056.0000	3094.0000	5492.0000	3430.0000	3431.0000		3069.0000					
3-Methylglutarylcarnitine	68335.2500	39875.6667	46310.1667	21004.8333	19102.2000	29971.6667	52788.5000	21289.3333	30365.3333	48000.0000	20612.3333	39586.3333	32322.6667	24185.0000
3-methyl-nonanoicacid	67214.6667	40965.6667	66991.8333	61568.5000	109287.8333	80833.0000	56699.8333	116744.3333	69252.0000	95843.3333	80998.3333	80488.3333	70871.0000	83899.6667
4-heptanone	411563.8333	202876.0000	459696.3333		669660.5000	487458.8000	419649.0000	645009.0000	412478.0000	600051.3333	499519.3333	495047.3333	436563.0000	525567.3333
4-Oxo-norfloxacin	21038.0000	30085.3333	23042.0000	19141.3333	38063.3333	35915.6667	21060.0000	4866.0000					8172.6667	
9-Decenoicacid	20685.0000	22780.5000	19231.3333	20152.0000	22472.7500	23284.6000	23969.4000	20882.6667		21801.0000	11117.0000	20582.6667	20887.0000	17729.5000
Adipicacid	360731.3333	78737.2000	68904.6667	78677.6000	178565.0000	96981.6000	418023.7500					32123.0000	50481.3333	
a-hydroxybutyrate	364037.0000	108773.3333	142818.3333	248666.6667	174507.7500	392502.3333	154817.1667		127595.3333	42861.0000		101265.6667	63923.5000	
AlaLysLys	12119.0000	5720.6667	11961.6667	19141.3333	18271.2000	10245.3333	13947.2000						4703.0000	6210.5000
Alanine	76157.6000	61146.2000	74075.0000	62828.6667	51128.2500	70180.6667	66000.5000	79403.6667	58278.0000	93390.0000	74186.0000	68387.3333	79626.3333	87239.3333
Anhydrotetracycline		2721.0000	2374.0000	3962.5000	4032.3333	3224.6667	2867.0000	4125.0000		5562.6667	3910.3333	3814.3333	4817.6667	2430.0000
ArgSerMet	39510.8000	32071.0000	26465.3333	26608.1667	24742.8000	23699.4000	25516.8000	42859.6667	13472.3333	23755.0000	24706.6667	28726.0000	28785.6667	55282.0000
b-D-Glucopyranosiduronicacid	196067.6667	81263.3333	73035.4000	91334.6667	120223.8333	103157.1667	51955.0000	134819.0000	45343.3333	64284.6667	76736.0000	49008.6667		39803.6667
Benzene	368628.1667	293112.1667	281793.1667	280011.8333	279357.0000	287594.6667	229102.8333	471673.6667	346434.6667	289894.3333	223833.0000	285117.3333	218770.0000	329209.0000
beta-D-Fucose	415522.4000	798437.3333	238343.6667	271688.2000	246471.0000	270980.3333	322463.5000	549033.6667	340260.3333	233291.0000		268092.0000		199671.0000
CysGlnGln	76104.0000	39178.1667	43553.0000	34565.6667	47109.0000	68703.0000	59839.0000		5013.0000				10793.0000	
Cystathioninesulfoxide	13334.0000	13085.3333	8271.0000		10007.6667	15134.3333	20723.0000							
Dehydroascorbicacid	21168.2000	28671.2500	41162.6667	22904.6000	18708.7500	28121.7500	29116.0000	16123.6667	28996.3333	36499.3333	27517.0000	22767.6667	42164.6667	27317.6667
Delphinidin	41768.4000	54868.6667	61580.8000	50752.8000	73829.0000	54716.3333	58834.0000	20915.0000	24018.0000	35775.0000	37390.0000	36091.0000	41806.3333	35011.0000
Diamorphine(heroin)	17812.5000	11272.5000	6382.5000		7711.0000	7560.3333	9137.0000							
Diethylpropion(metaboliteV-glucuronide)		14393.5000	7501.3333	6267.5000	11330.3333	5027.5000	6931.3333							
DL-2-Aminooctanoicacid	982658.5000	1180990.6667	680556.1667	921735.5000	1231292.5000	379980.8333	751110.0000	952109.3333	753933.3333	1947076.6667	1204075.6667	1238094.3333	1048486.0000	1315642.6667
(E)-2-Methylglutaconicacid	791247.0000	709536.2000	368863.0000	627280.3333	711824.3333	555569.2000	460118.5000	310194.0000	341552.6667	297534.3333	316694.0000	292183.0000	362388.3333	278539.3333
Estronesulfate									12742.0000	8691.0000	6430.0000	14496.0000	7555.0000	26304.0000
Ethosuximide			17147.5000					7323.0000	10573.5000	40165.0000	18009.5000	40810.0000	49330.6667	34622.0000
GibberellinA8-catabolite	46853.1667	32839.5000	38176.0000	5911.8333	5814.5000	8169.5000	7459.6667	44515.3333	19956.0000	5811.6667	6735.6667	6287.6667	6871.6667	42356.0000
Glutaral(Glutaraldehyde)	1250608.0000	830792.5000	603070.0000	1128028.5000	1024160.0000	658042.5000	1504457.0000							
Glycerol	191252.8333	159536.0000	165406.3333	76664.8333	77171.5000	106589.6667	73648.1667	205159.6667	129438.3333	79724.3333	73949.6667	77981.0000	85622.3333	219946.3333
GPA(O-14:0/O-14:0)[U]	44292.3333	46946.0000		41565.0000	47750.5000	47937.0000	43832.0000	49033.5000	44216.0000	45445.5000	42233.5000	46958.0000	44424.0000	42574.5000
GPEtn(6:0/6:0)	145384.5000	67905.3333	61821.8333	93640.3333	121953.0000	68308.0000	57354.6667	115518.3333	82938.3333	94993.3333	98633.0000	89568.0000	47679.3333	184659.3333
HisSerVal	12208.0000	3635.0000	7030.3333	4519.0000	7657.6667		5753.3333	3855.0000				4911.0000		
Homoarginine	44214.1667	73223.8000	78669.0000		47654.0000	64381.5000	73277.0000	46762.3333	37211.3333	47824.0000	70359.3333	18215.0000	93367.0000	47017.0000
Hydroxychloroquine	508345.3333	438397.5000	267464.1667	193349.6667	227464.0000	236415.0000	229383.3333	51749.0000	87221.3333	113767.6667	76755.6667	76372.0000	125410.6667	
Hydroxyhydroquinone	207021.8000	196195.0000	180976.0000	165422.0000	182212.3333	156439.0000	164758.8333	87844.3333				64343.6667	76629.0000	78750.6667
Hydroxypentobarbital	170520.0000	252837.0000			108091.0000	23852.6667	448349.3333		105930.0000	315031.0000				
Hydroxypentobarbital+7.397446	85360.6667	107095.1667	37022.8333	18220.8000	24856.2500	66913.3333	104141.8333		25235.0000	35348.6667	6991.5000		15869.5000	15124.0000
IleAsp	132254.6667	113190.0000	76730.8333	110304.8333	132833.8333	93421.1667	10831.8000	173536.6667		152958.0000	165934.3333	110566.6667	9036.0000	11626.3333
Isobutylglycine	50873.0000	16589.0000	24605.3333	34461.3333	16334.0000		28211.5000	44420.0000	13948.0000	33033.0000	43270.0000	26028.0000	15119.0000	
Isobutyrylcarnitine	157650.3333	153228.1667	98200.0000	128471.5000	118287.1667	78607.1667	371161.5000	175304.3333	39577.3333	89111.6667	115900.6667	143332.6667	104945.0000	219486.6667
Isobutyrylcarnitine+5.3823495	65345.1667	118431.0000	45984.3333	107435.3333	78205.6667	44400.8333	164825.5000	87914.0000	57453.0000	383529.6667	90397.6667	58962.3333	143373.0000	191265.6667
Limonene-1_2-epoxide	57512.1667		13943.4000	51230.6667	15188.8000	42206.5000	51422.3333	9148.6667		7193.0000		12407.0000	18693.6667	61205.3333
Muramicacid	28444.6667		20046.5000	15985.6667	16039.3333	17420.3333	14860.3333	20659.5000	11707.0000		12972.0000			
Myricetin	11509.6667	13680.3333	9130.3333	14840.3333	16012.8000	15210.0000	13160.6000	7950.0000			8933.0000	12778.5000	11706.6667	7491.5000
N4-Acetylsulfadoxine	30739.0000	18571.7500	11693.0000		17294.0000	18962.3333	21618.0000	9845.6667						
N-Acetyl-DL-tryptophan	54458.3333	8857.0000	28622.6667	24479.3333	11572.5000	13777.0000	11257.0000	9324.0000						
Nadolol	211724.5000	58151.0000	128127.0000	114742.0000	141042.2500	61702.2500	242823.4000	162109.5000	56143.0000	304158.0000	202815.0000	157735.0000	114703.6667	353084.3333
Nizatidine	10247.6667	10623.6667	10847.6000	10114.5000	17724.4000	10380.0000	8869.0000	11457.5000	10217.5000	11977.0000	10658.5000	11036.3333	10486.3333	12696.0000
O-decanoyl-R-carnitine	253891.0000	157302.8333	132914.8333	115079.0000	81356.6667	72844.1667	146870.8333	185881.3333	45731.0000	167687.3333	220674.0000	140091.6667	284544.3333	515278.3333
O-Desmethyloxotolrestatsulfate	44742.5000	49653.8000	35711.3333	32443.8000	18873.5000	40868.5000	62677.0000	26150.6667	30395.3333	26007.0000	24843.0000	26980.5000	48917.5000	52271.0000
O-propanoyl-carnitine	416609.0000	353119.7500	255472.0000	480892.0000	417486.2000	273318.5000	568327.2000	672893.6667	192633.6667	515493.3333	543790.0000	543261.6667	436636.3333	773086.6667
Oxolan-3-one	158573.0000	162431.8000	151198.6667	161418.8333	173277.3333	196327.5000	191535.0000	146882.0000	166190.0000	148600.6667	149207.0000	170439.3333	133738.0000	197785.5000
pipecolicacid	167896.0000	99555.0000	186029.8333	162251.0000	144530.1667	248765.5000	82709.5000	340202.3333	339276.3333	470046.0000	207024.6667	174679.3333	213056.3333	297791.6667
Podophyllotoxin(Podophyllum)		13540.5000	13619.5000	18281.0000	12273.6667	10294.7500	17096.0000	8796.5000	10225.0000		21336.0000	14003.0000	15972.0000	13514.3333
ProHisHis	15178.0000	10993.5000		8757.0000	22657.8000	10173.6667	9585.8000	14402.0000		3756.0000	4091.0000	7237.0000		11710.3333
ProPhe	10750.5000			5032.6000	5676.0000		8163.0000	12185.3333		9181.0000	9958.0000	6382.6667	5963.0000	12349.0000
Pyroglutamicacid	384026.8333	288724.6000	221035.5000	201542.8333	234592.4000	180483.0000	263994.0000	321894.3333	517505.6667	283654.3333	285860.6667	194469.3333	324678.0000	357445.0000
Pyroglutamicacid+1.5019361	1995627.6667	1246836.8333	1004356.6667	1891611.1667	1640078.5000	1309432.3333	1067670.6667	1781012.3333	1380137.3333	3459353.3333	1397737.3333	1590775.6667	664515.6667	2741620.6667
Symmetricdimethylarginine	361353.5000	351028.3333	320268.5000	355036.5000	333085.5000	377254.3333	446792.5000	187047.0000	154667.0000	255543.3333	227031.3333	335987.5000	328476.6667	259669.0000
tetrahydroxyalmitrine	39142.7500	22748.0000	16716.1667	10526.8333	8768.0000	7470.0000	6543.6667	40605.0000	31690.6667	19748.6667	13253.0000	12945.0000	7551.6667	10926.0000
Tranexamicacid	82941.6667	68358.6667	48706.5000	220986.1667	104916.1667	136984.5000	82813.8333	99514.3333	45973.0000	381199.6667	215307.6667	203678.0000	74826.6667	246804.0000
TrpArgAla	109032.3333	92328.6667	52310.1667	81089.1667	163896.5000	88483.6667	125559.3333	83295.0000	12777.6667	61579.0000	46974.3333	89437.0000	82509.0000	70172.6667
C5 H6 N4 O4 S	1	1	1	23448	25762	31030	34618	42586	1	1	1	26874	23732	38300
C6 H9 Cl O2 S3	23739	12590	25661	28416	28479	30546	29817	29609	36401	27330	35459	28397	27361	12825
C11 H17 N5 O4 S2	21732	11037	1	16720	18951	10053	21363	17546	4743	12987	12963	17778	5463	19373
C11 H25 N5 O4	32165	39559	20292	60950	87652	52909	51088	72286	24608	66557	45503	63926	1	117488
C21 H Cl3 O6 S3	1	1	1	1	1	1	1	93128	1	1	1	1	23332	1
C5 H8 N2 O8	106757	141473	134085	159796	1	163405	152920	1	101730	1	144653	1	1	127552
C6 H10 N2 O10	52509	63815	61060	70011	75181	73076	60610	53454	42781	67290	63110	63580	69455	51519
C12 H27 N5 O4	1	11586	9013	10433	8729	23537	14381	12426	1	17794	18641	12474	11462	9410
C4 H5 N O	123929	93471	68371	67651	65259	56272	49981	110371	113085	75378	73937	58205	1	65868
C6 H14 Cl2 N2 O4 S4	184567	231882	239062	172353	143347	178652	137113	196424	130655	156931	169354	140847	101739	184137
C11 H8 Cl2 N2 O3 S	1	306588	1	1	229847	238613	216301	256740	194492	229636	218526	208742	262005	251922
Pyroglutamic acid	488844	332732	226546	211506	242042	206607	308892	324132	495617	304759	300512	182867	328182	426791
C10 H28 N4 O2 S2	1	1	1	9579	13769	7078	26511	9314	1	1	11137	14444	7657	24282
C7 H16 N2 O7	15152	121983	153424	146371	18003	1	1	1	79844	1	1	166086	14815	219997
C5 H9 Cl N2 O8	551151	679478	676003	543914	524456	545247	475477	559148	433312	480964	488158	459320	601958	562357
C5 H4 O2	33105	38709	38215	29698	32922	40626	31509	33870	31455	28762	28455	32523	1	1
C16 H17 Cl N4 O6 S	9820	11240	8830	1	8653	6122	11456	1	1	8808	1	1	13201	18294
C8 H14 Cl N3 S	1	34858	26206	25150	20021	21319	21955	1	1	22285	31239	1	28774	1
C12 H15 Cl3 N14 S3	13270	20340	20767	5324	12526	1	7964	12467	1	10063	11281	1	5964	12335
C19 H8 Cl N7 O2	6886	8309	1	1	6578	1	1	6034	1	1	7220	1	12572	7104
(E)-2-Methylglutaconic acid	297021	388488	369874	364261	358059	383877	326440	300116	356570	290744	319110	294578	354458	277623
C10 H24 N2 O3	84923	96167	37348	217275	112331	98956	111007	131353	37856	121574	100020	147732	26167	140603
C10 H25 N3 O7 S	115669	45391	43849	69504	63988	71488	94855	81290	57991	54357	55712	86829	15976	51196
C5 H9 N7 O	270244	388027	295757	462929	594030	337289	932504	385443	183398	389959	572882	689167	896446	1101034
C17 H20 Cl2 N2 O9 S	47868	77241	1	46552	46932	49492	39955	51266	40382	39616	44376	38456	48152	49938
C10 H4 O	1	12197	11926	1	6593	6137	14799	7498	9514	8960	15856	1	1	1
C11 H21 Cl N2 O14	1	261322	238812	166521	169807	170283	130428	162966	1	124641	139584	129352	171254	160121
C23 H Cl3 N2	30428	10917	14718	1	1	1	10834	21622	9871	1	1	9190	1	15180
C12 H23 N O3 S	73074	43692	34476	29453	27631	18875	34954	45404	45672	36431	27147	42309	1	22765
C6 H5 Cl N2 S	206832	180901	213895	109421	107735	117142	109582	178612	100679	122956	104017	107818	141301	165075
C7 H14 N6 O7	342448	511074	495266	237329	246441	282278	225803	333744	257464	204382	211071	203619	260195	358654
C9 H13 Cl N2 O3 S	33435	1	27690	1	1	13741	12671	16857	10346	14326	12036	1	15307	18323
C9 H4 N2 O2	25790	1	1	15722	1	1	20603	22659	1	18223	1	1	22369	46007
C13 H6 O6	1	64981	32592	18558	1	19189	16970	60082	43960	16912	17169	17957	5226	37160
C6 H12 N2 O	62321	64771	81426	22809	1	45717	24732	64615	42712	47627	72158	49292	56624	84330
C18 H16 Cl N5 S3	12224	10453	1	1	6563	1	1	1	1	4384	1	5786	1	1
C11 H18 Cl N7 S	1	49236	116092	74754	97367	89343	88127	91031	70413	59552	69430	82680	77505	146911
C15 H13 N7 O S	1	1	17668	15921	16868	12978	1	19477	11828	10056	12977	14683	10838	19960
C3 H8 Cl3 N3 O4	8833	11409	1	6527	7185	7062	1	10017	1	6282	1	6915	1	11111
C16 H20 S	1	1	11076	1	15717	14635	1	1	1	1	1	22959	22989	1
C18 H22 O6 S	17884	17957	25783	6134	1	1	17251	75224	58405	43959	37018	51731	42898	103292
C4 H6 N6 O3	50540	40902	65035	37277	33376	17042	83661	293739	217635	185693	182276	291391	220668	560260
Estrone sulfate	1	1	1	1	1	1	1	1	12344	1	6667	15026	7008	26346
C15 H32 N2 S2	22044	16322	16415	17527	20151	1	8357	33642	9847	25571	16762	12538	14931	26431
pipecolic acid	154880	102793	237215	176761	124453	365141	97873	354336	343828	517998	186067	165054	175415	235767
Ala Lys Lys	1	1	1	1	4049	1	1	1	1	1	1	1	1	7055
Symmetric dimethylarginine	196158	239984	163278	233214	216701	265766	283714	187836	159664	260854	223366	316521	328036	264436
C18 H26 N6 O8	1	1	1	1	1	323441	324483	1	1	1	1	351234	382526	355123
C10 H16 N2 O4	214216	91022	105548	100513	128641	49982	61058	227559	56319	219914	70778	232718	59901	81340
Pro His His	1	1	1	1	19143	1	4420	1	1	1	1	7237	1	13983
C5 H4 N2 O9	11446	31170	33418	19739	13996	20987	16007	20548	15801	29036	25384	19806	33150	33343
C12 H19 N5 O2 S	10558	1	1	1	13219	9840	14330	18157	1	24632	1	16433	17334	12370
C6 H5 N O3	23767	23786	71961	38930	23202	67257	30937	17628	93053	29115	35488	60275	26250	1
Gibberellin A8-catabolite	51112	56344	67597	4846	5572	7951	7082	44811	20447	5740	6495	6020	7424	45013
2,3-Dioxogulonic acid	82209	179648	237583	64203	35218	108781	118656	93038	161513	196156	82718	122360	235569	157003
Dehydroascorbic acid	16539	1	42076	21510	1	1	21103	17040	29099	36090	28152	23230	43758	26275
DL-2-Aminooctanoic acid	1093316	1347954	766892	987306	1353781	382635	845387	936912	761789	1944015	1211542	1230021	1070357	1344181
Podophyllotoxin (Podophyllum)	1	13359	17275	1	11953	1	19555	1	10225	1	1	13657	16566	14291
C13 H8 O3	81874	63482	41831	49934	50762	48179	37098	1	1	54716	39453	36766	41051	34022
Tranexamic acid	108207	69209	57196	283378	106523	152755	93896	105619	50346	384705	213047	212906	83676	254328
C11 H19 N O6	130847	88762	61842	88054	87121	55747	60680	260031	100486	81543	187577	89319	20066	66723
C11 H21 N O7	728483	470104	365097	509381	551736	358221	393050	1544994	575244	439451	1111512	478046	107748	399065
C31 H53 N O6 S	17174	8176	8277	7754	8320	1	1	21013	7368	11578	8261	1	8726	6531
C17 H19 N5 O S	81233	45405	50867	38005	38695	25553	28461	98363	40335	59421	43235	28783	41637	43254
C7 H11 N7 O2	1	1	62659	48807	35680	43189	1	47441	57899	50604	54314	58266	1	116862
C4 H4 O2	125464	276167	235720	209085	120701	150039	253498	222323	281190	231663	253789	210555	338543	355679
C18 H30 N8 O S	1	1	9691658	8703847	1	6041532	1	9025686	1.08E+07	9634836	1	8554816	1	1.31E+07
O-Desmethyloxotolrestat sulfate	11202	1	1	29037	11733	1	1	21893	35761	1	18491	25220	54267	56480
C17 H22 O S3	1	1	1	1	1	1	1	1	1	1	1	1	1	1
Pyroglutamic acid + 1.5019361	2382479	1625042	1295100	2263889	1914269	1892804	1668472	1831237	1450646	3464779	1369007	1549041	660378	2807817
C4 H5 N O + 1.4996665	401833	288977	218915	371370	322504	333177	305775	323058	273176	524672	256377	274895	1928347	478259
C17 H23 N O S2	31985	25398	19207	21325	10863	12098	7082	23086	21920	26383	13433	10190	1	11272
C34 H22	8609	10889	16985	14885	1	1	6325	12072	5239	19429	18932	6069	10480	1
C19 H22 O8	55986	85862	29740	17062	23672	25845	31071	65497	36125	22422	1	24965	1	27937
25-hydroxyvitamin D2 25-(beta-glucuronide) / 25 hydroxyergocalciferol 25-(beta-glucuronide)	33822	32757	32385	15936	18561	19565	14187	43723	24411	17334	16348	18282	20200	28472
2-oxoisocaproic acid	418823	505517	489481	148369	181242	143098	127474	467158	209927	198239	198346	170908	131437	467698
b-D-Glucopyranosiduronic acid	88948	35028	21295	49388	61937	52432	38258	127928	43632	66805	74792	54356	1	42345
C11 H21 N O5	1	95023	32653	18314	17604	1	55034	1	1	39079	1	15225	28601	30042
C15 H6 O	26445	23751	21351	9119	14084	1	24265	19210	21630	1	12868	7475	15887	19706
C15 H36 N8 S	36620	89400	87331	1	64814	53638	1	95774	1	80035	1	94883	1	1
25-hydroxyvitamin D2 25-(beta-glucuronide) / 25 hydroxyergocalciferol 25-(beta-glucuronide) + 2.0046735	21472	20567	21398	9351	12812	13365	9724	26921	13749	11168	9308	12056	12033	23279
C32 H55 N O6	147637	157783	108563	107918	103238	77296	66925	209282	72386	118366	108236	109109	114781	86677
C11 H21 N O5 + 2.2395208	1	86670	77787	33760	16823	15451	1	1	93965	1	1	42001	63706	26482
C21 H43 N O2 S3	1	1	1	1	22709	1	7310	1	1	1	1	1	1	15900
C12 H27 N5 O S3	27412	24249	21647	1	1	12879	16681	25187	1	7913	5318	6656	5044	34065
C22 H48 N8 O3 S4	1	1	1	1	1	1	1	18940	1	1	1	1	17380	16329
Arg Ser Met	29123	35752	24104	21149	27982	21786	28223	39878	12518	22821	24482	27758	28783	53323
Trp Arg Ala	24425	43471	16479	34542	73344	45621	67302	83284	13208	64925	44086	89437	104856	71847
C14 H29 N O5 S	1	1	1	1	1	694907	1	1	1	1010683	1014051	1	1	1290973
C27 H55 Cl N10 O11	47664	40243	1	19859	1	20557	23414	71892	1	23957	1	30748	1	31712
C8 H20 N2 O S3	35968	27254	33449	1	1	34167	1	1	1	10727	1	22081	9407	1
C13 H25 N O S2	1	1	1	10875	1	1	1	42783	1	1	1	1	1	1
C6 H10 O2 S	27192	83575	73617	1	12265	1	101970	12660	32981	50141	1	1	15778	28134
C7 H14 O4	28590	30076	20462	1	1	1	1	31537	10580	8692	8492	1	1	36778
C14 H29 N O4	946102	285707	699010	211428	229038	154229	295286	183240	423087	291159	153495	175201	148020	259255
Ile Asp	99563	118415	67073	110970	115590	65975	8142	168192	1	150011	170093	110575	9036	10674
C12 H37 N11 S4	22773	10336	10888	14976	12169	5860	7938	17095	6451	13875	16547	11405	7856	8691
C15 H21 N O7	125102	89258	79400	104059	116924	94528	79252	245498	108758	118464	192351	112041	29825	109892
C10 H23 N9 S2	14698	1	1	1	13906	1	8292	23281	1	15263	1	1	1	1
C14 H23 N O6	1	1	1	14135	1	1	1	7568	1	22071	8733	9795	1	22462
Isobutyryl carnitine	99781	75044	87775	114087	76166	51804	231530	173647	41901	88982	118052	142933	107948	228382
C17 H22 N2 O7	57911	16349	18150	53675	51714	42853	39991	90157	34140	44949	45861	52477	1	25333
Isobutyryl carnitine + 5.3823495	36668	124826	43713	85796	74544	37765	130983	85615	59521	384283	92397	58765	142491	199393
C9 H16 N2 O2	415683	239760	275470	415129	216452	549004	483728	404398	147129	283060	225578	283369	254328	360206
C14 H29 N S2	1	26862	21719	45427	1	1	1	1	1	18554	1	1	1	18802
C8 H17 N O	12030	17283	12266	1	1	4073	7866	1	10376	1	1	1	1	13235
C7 H11 N O	3060951	4541888	1164691	485447	714241	698793	793899	4106676	926986	748119	1	667178	184372	1379122
Limonene-1,2-epoxide	53935	1	9837	48420	17549	41336	55967	8416	1	1	1	1	18655	63972
C15 H27 N O6	12030	25843	45788	14405	11619	10491	15275	22113	33642	51135	20915	28890	34491	29611
C27 H27 N S	14803	1	1	1	13152	1	1	10228	1	1	1	8665	1	22913
Pro Phe	11636	1	1	5908	1	1	8318	10924	1	9139	9346	5205	1	11720
C15 H21 N O4	1	1	56416	1	32808	18656	98158	78050	1	51539	1	1	90682	89093
C16 H26 N14	15057	14209	17487	16418	13094	28161	11295	14049	10233	11474	12669	13273	19227	13891
C25 H53 N O8 S2	11969	11666	10939	11059	11381	11703	10654	14667	10285	11508	11585	11023	10619	13148
C18 H35 N O S2	1	13641	1	1	1	1	1	1	6958	16737	11088	1	1	10271
C28 H49 N O6 S2	6763	1	1	5176	1	1	1	9704	6203	6633	10714	6391	1	6936
C8 H18 O3	680616	718945	679802	690482	972873	882216	721649	909222	896543	901271	649845	795977	927118	1027029
C15 H27 N O4	32214	64985	30594	19464	1	1	24913	38545	20855	30079	22201	32362	15401	36077
C18 H25 Cl2 N O3	172861	216080	168835	62750	92849	46705	91010	171395	99726	102815	63063	42929	64915	57626
C13 H23 N11 O2	1	1	1	15010	1	12695	9785	13150	14249	1	16210	14162	12519	18774
C13 H25 N O3	96931	103111	115777	90102	80146	82062	76908	88215	83831	101605	99354	88081	90624	166627
C23 H35 N S	1	41590	1	1	1	1	1	1	1	1	1	1	1	35127
3-methyl-nonanoic acid	71811	50021	69770	55965	94580	86053	69899	121366	73886	95379	79060	79874	69533	88193
C11 H19 N7	1	100289	237987	76213	76059	101565	1	110076	1	88330	83275	91815	98312	392871
C19 H35 N O4	1	59529	15857	1	1	1	15522	14899	9921	22220	22160	1	22044	337669
C17 H33 N O2 S2	20425	16487	23080	22163	15498	19165	18388	20410	23443	17222	17707	20728	19001	14675
C13 H16 O3	32920	41270	35801	40524	47454	45870	36887	34585	39908	54678	48571	33520	38179	30151
9-Decenoic acid	1	20299	1	21328	1	1	24393	22298	1	1	1	19112	21798	18596
C5 H4 O5	1	8583	1	1	8025	1	8781	1	6791	1	6134	6728	1	1
C10 H2 N2 O3 S5	16698	1	15311	22098	1	1	1	1	1	1	1	1	1	1
C4 Cl2 N2 O4 S4	1	1	1	1	1	1	26110	29483	1	15825	29674	25570	25542	23628
C7 H3 Cl N4 O5 S	1	1	1	10682	1	1	10839	1	1	1	1	1	1	1
C5 H12 N2 O6 S	1	1	1	1	1	1	1	1	1	1	1	1	5195	1
C3 H3 Cl3 N2 O S	51315	44392	48770	1	45890	31086	1	44093	46574	34165	56796	21224	36988	28983
C13 H7 Cl N4 S	1	4027	1	1	1	1	8690	11724	1	1	1	1	1	1
C4 H12 N2 O2 S2	6890	7339	1	1	4809	1	1	8100	1	6545	1	1	6390	22496
C14 H15 N O S	4310	1	3444	1	1	1	4331	5226	1	1	1	1	1	1
C5 H4 O3	1	1	1	12377	1	1	1	1	1	1	1	1	1	1
C25 H4 N2 O4 S	1	1	3179	1	3733	1	3534	1	1	1	1	1	3367	1
C10 H4 N2 S4	1	1	1	13430	1	9447	1	1	1	1	1	1	14812	1
C15 H2 Cl2 O10 S3	1	1	1	1	1	1	1	17061	1	1	1	1	5698	1
3-(a-Naphthoxy)lactic acid glucuronide	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C11 H22 N2 O11 S	1	1	1	1	1	2700	1	1	1	1	1	1	1	1
C14 H19 Cl N8 O2 S3	6343	6913	5445	1	1	1	6433	1	1	1	1	1	1	1
C20 H10 N4 O	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C7 H11 Cl3 O8 S2	10933	1	1	7586	1	1	1	1	1	1	1	1	13652	9248
C15 H13 Cl N12 O5 S	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C20 H44 N4 O4	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C16 H5 Cl3 O2	11808	12621	24237	11135	9064	1	1	12271	6942	1	1	1	1	1
C22 H46 N4 O	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C12 H12 O2 S	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C4 H4 O	30613	1	1	1	1	1	53216	37690	1	14389	1	64393	1	1
2-Hydroxyadipic acid	1	500361	454778	1	1	436445	1	1	1	341779	1	358130	342317	1
C8 H18 N2 O S2	49902	30284	1	15398	1	23420	17808	55903	39571	13582	71214	15268	1	28787
C14 H30 N2 O14 S	1	1	1	1	1	1	1	1	3743	1	1	1	1	1
Muramic acid	1	1	1	1	1	1	1	18653	11793	1	1	1	1	1
C14 H21 N O3 S	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C16 H26 Cl N O3	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C19 H23 N O3 S	1	1	1	1	8032	7701	1	1	1	1	1	1	1	1
His Ser Val	3571	1	1	1	1	1	1	1	1	1	1	1	1	1
C10 H21 N O4	106056	167631	27213	22698	1	26276	36765	109388	57142	27620	1	27901	6184	1
C11 H19 N O7	52282	25283	15059	31084	1	1	13054	86917	60909	23077	63063	22141	1	14178
C12 H10 O S	1	1	1	79546	111619	1	69746	1	1	1	96052	117391	85875	1
C15 H16 O2 S	1	1	1	1	1	1	1	1	7801	1	1	1	23006	1
C11 H23 Cl O3 S2	1	1	1	1	1	1	1	1	1	1	18015	1	18809	1
C14 H21 Cl N4 O6	1	1	6705	1	1	1	1	1	1	1	1	1	1	1
C10 H27 N9 S2	1	1	1	1	1	1	1	10131	1	1	7419	1	1	1
C13 H21 N11 O S	1	1	1	8562	1	1	1	21474	1	6620	19101	1	1	1
C21 H31 N O5 S2	29306	11429	10858	15603	12669	8065	7594	40522	11580	25224	20303	9694	11789	1
C12 H19 N O2 S2	1	1	1	1	9143	1	1	15828	10494	7942	12532	7714	1	1
C15 H12 N4 O	136964	193231	34351	115904	35651	124513	23255	48506	167226	66828	1	133392	1	60126
C12 H19 N7 S2	8852	1	1	1	1	1	1	11535	1	1	1	1	1	1
C11 H28 N4 O7 S	1	78365	88752	1	1	1	1	84931	1	1	1	100000	71103	1
C23 H33 N5 S3	1	1	1	1	9779	1	1	12989	1	1	8372	1	1	12893
C25 H37 N O5 S3	8814	8958	7185	12765	12308	1	1	18255	1	19384	14593	13089	12093	1
C21 H25 N5 O S2	8100	12238	8786	11331	14710	8121	1	23560	1	23530	14531	15635	15593	1
C5 H10 N6 S	1	55489	24365	13026	1	12746	1	1	44319	1	16502	13020	1	1
C9 H16 O3 S	1	222721	105766	48258	43835	13857	112480	1	210903	101529	84463	73499	124130	1
C10 H18 N4 O7 S	1	17873	1	1	1	1	1	1	13447	1	1	1	7873	1
C10 H7 Cl N6	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C16 H33 N7 O3 S2	1	36536	18993	21809	1	15768	16428	14096	23974	32499	25153	20928	29914	1
18-bromo-9Z,17E-Octadecadiene-7,15-diynoic acid	1	1	1	1	1	1	1	1	1	1	1	1	1	1
Cystathionine sulfoxide	1	1	1	1	1	1	1	1	1	1	1	1	1	1
Cys Gln Gln	1	10885	1	1	1	1	9295	1	1	1	1	1	12046	1
C17 H33 N S3	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C12 H23 N5 O6 S	1	24814	1	6131	8126	9593	20070	1	9965	1	8343	7783	1	1
C16 H19 N S	1	1	1	1	1	1	1	1	1	1	1	1	10066	1
C26 H28 O2 S	1	1	1	1	1	1	27401	1	11218	24279	1	17357	28209	1
C24 H36 N6 S3	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C40 H41 N15	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C6 H16 Cl2 N2	1	20535	1	1	1	10022	1	1	1	1	1	9327	1	1
Glutaral (Glutaraldehyde)	1	1	1	1	1	1	1	1	1	1	1	1	1	1
Adipic acid	1	61417	26480	17244	1	30762	1	1	1	1	1	32123	41500	1
Diamorphine (heroin)	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C18 H22 N2 S2	1	8639	1	1	1	1	5801	6100	9538	11769	10472	4714	1	1
C11 H18 N4 O2	1	7974729	1	1	1	8906293	8476530	4788241	9121318	9011660	5323276	1	1	1
Hydroxypentobarbital + 7.397446	1	101410	22909	13531	1	15485	32995	1	21675	28641	1	1	11342	1
C16 H15 N O5	1	1	1	6110	5654	7255	1	1	1	18942	8515	1	1	1
C7 H17 Cl N4 O2	1	20996	1	1	9877	11849	1	9208	9206	1	1	9061	9179	11629
C29 H28 N6 O	1	13903	1	1	1	1	1	1	1	1	1	1	11248	1
C5 H9 Cl S	111431	41742	52157	5313	1	5596	5839	1	1	32584	1	6486	1	8566
C24 H10 N4 O4	1	1	1	11261	1	8754	1	1	1	1	11658	1	1	9226
C28 H56 N6 O3	1	1	1	1	1	1	1	1	1	1	1	1	1	1
Diethylpropion(metabolite V-glucuronide)	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C15 H14 N6 O S	1	1	1	1	9516	17933	1	1	1	1	1	15292	20526	1
C3 H4 N2 O5	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C6 H13 N5 O S	1	23381	1	1	7972	12973	20921	1	21578	13186	1	11833	1	1
17beta-Estradiol 17-(beta-D-glucuronide)	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C17 H29 N O3 S	1	1	1	9095	9722	1	1	20807	1	16220	14006	1	1	1
C10 H8 N2 O5	17564	18492	21529	23620	11779	1	1	1	1	1	23504	1	18806	1
C5 H7 Cl S	43472	1	23618	13987	28810	13812	10915	11861	1	1	64295	32386	1	1
C11 H21 N3 O5	12604	16166	1	15209	14627	1	1	1	1	8164	1	1	1	1
C10 H9 Cl N2 O6 S3	1	1	1	1	4109	1	1	7632	4697	4374	5464	1	4502	1
C15 H23 N11 O4	9647	1	1	1	1	4990	1	17123	7120	7838	5820	1	1	1
C21 H31 N O2 S2	1	1	1	1	1	1	1	1	1	1	1	1	1	1
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	moverz_quant	ri	ri_type	pubchem_id	inchi_key	kegg_id	other_id	other_id_type
17beta-Estradiol17-(beta-D-glucuronide)	447.2041	2.3179998	Mayo_RI	5281887				
18-bromo-9Z,17E-Octadecadiene-7,15-diynoicacid	350.0887	2.2564287	Mayo_RI	9543591				
20alpha-Dihydroprednisolone	362.2084	10.190271	Mayo_RI					
2,3-Dioxogulonicacid	192.027	1.2307304	Mayo_RI					
25-hydroxyvitaminD225-(beta-glucuronide)/25hydroxyergocalciferol25-(beta-glucuronide)	588.3633	1.8222218	Mayo_RI	9547260				
25-hydroxyvitaminD225-(beta-glucuronide)/25hydroxyergocalciferol25-(beta-glucuronide)+2.0046735	588.3632	2.0046735	Mayo_RI					
2-Hydroxyadipicacid	162.0528	0.9135898	Mayo_RI					
2-oxoisocaproicacid	130.0628	1.8278003	Mayo_RI	70				
3-(a-Naphthoxy)lacticacidglucuronide	408.1048	0.88399994	Mayo_RI					
3-Methylglutarylcarnitine	289.1523	4.4941993	Mayo_RI	128145				
3-methyl-nonanoicacid	172.1461	11.118601	Mayo_RI	232569				
4-heptanone	114.1044	11.119523	Mayo_RI	31246				
4-Oxo-norfloxacin	333.1138	0.93841666	Mayo_RI					
9-Decenoicacid	170.1305	12.058001	Mayo_RI	61743				
Adipicacid	146.0574	3.311857	Mayo_RI	196				
a-hydroxybutyrate	104.0475	2.2699285	Mayo_RI					
AlaLysLys	345.2365	1.0233572	Mayo_RI					
Alanine	89.0481	2.102339	Mayo_RI	602				
Anhydrotetracycline	426.1429	0.8057143	Mayo_RI	54742575				
ArgSerMet	392.1831	2.321678	Mayo_RI					
b-D-Glucopyranosiduronicacid	343.1259	1.9244074	Mayo_RI					
Benzene	78.0473	6.3511105	Mayo_RI	71308903				
beta-D-Fucose	164.0681	1.7912811	Mayo_RI	439650				
CysGlnGln	377.1354	2.2827	Mayo_RI					
Cystathioninesulfoxide	238.063	2.2755384	Mayo_RI					
Dehydroascorbicacid	174.0162	1.2327964	Mayo_RI					
Delphinidin	338.0198	0.8841034	Mayo_RI	68245				
Diamorphine(heroin)	369.1592	4.0409284	Mayo_RI					
Diethylpropion(metaboliteV-glucuronide)	397.1751	1.2003332	Mayo_RI					
DL-2-Aminooctanoicacid	159.1258	1.2846193	Mayo_RI					
(E)-2-Methylglutaconicacid	144.0421	0.91237485	Mayo_RI					
Estronesulfate	350.1189	0.9971251	Mayo_RI	3001028				
Ethosuximide	141.0788	1.2537223	Mayo_RI					
GibberellinA8-catabolite	362.1355	1.2262932	Mayo_RI	443463				
Glutaral(Glutaraldehyde)	100.0522	3.295428	Mayo_RI					
Glycerol	92.0473	0.96184146	Mayo_RI	11126194				
GPA(O-14:0/O-14:0)[U]	564.4534	6.9761853	Mayo_RI					
GPEtn(6:0/6:0)	411.2021	8.403666	Mayo_RI					
HisSerVal	341.1698	1.073263	Mayo_RI					
Homoarginine	188.127	0.92241025	Mayo_RI	3626				
Hydroxychloroquine	335.1747	2.291617	Mayo_RI	3652				
Hydroxyhydroquinone	126.0317	0.90914285	Mayo_RI					
Hydroxypentobarbital	242.1257	7.07445	Mayo_RI					
Hydroxypentobarbital+7.397446	242.1265	7.397446	Mayo_RI					
IleAsp	246.121	3.9514906	Mayo_RI					
Isobutylglycine	268.1163	1.2835714	Mayo_RI					
Isobutyrylcarnitine	231.1471	5.154031	Mayo_RI					
Isobutyrylcarnitine+5.3823495	231.147	5.3823495	Mayo_RI					
Limonene-1,2-epoxide	152.1203	7.2663126	Mayo_RI	441245				
Muramicacid	251.1002	0.9241364	Mayo_RI	433580				
Myricetin	318.0366	2.1177058	Mayo_RI	5281672				
N4-Acetylsulfadoxine	352.0847	2.3077896	Mayo_RI	160773				
N-Acetyl-DL-tryptophan	246.0994	8.691715	Mayo_RI	2002				
Nadolol	309.1937	10.239513	Mayo_RI	39147				
Nizatidine	331.1129	12.822276	Mayo_RI	4513				
O-decanoyl-R-carnitine	315.2408	11.301664	Mayo_RI	11953821				
O-Desmethyloxotolrestatsulfate	407.0299	1.4723169	Mayo_RI					
O-propanoyl-carnitine	217.1313	3.292714	Mayo_RI	188824				
Oxolan-3-one	86.037	9.556681	Mayo_RI	529392				
pipecolicacid	129.0788	1.0182538	Mayo_RI	849				
Podophyllotoxin(Podophyllum)	414.1292	1.316	Mayo_RI					
ProHisHis	389.1813	1.1946152	Mayo_RI					
ProPhe	262.1321	7.6048713	Mayo_RI					
Pyroglutamicacid	129.0427	0.90044063	Mayo_RI					
Pyroglutamicacid+1.5019361	129.0425	1.5019361	Mayo_RI					
Symmetricdimethylarginine	202.1428	1.0362419	Mayo_RI					
tetrahydroxyalmitrine	545.2582	0.9846364	Mayo_RI					
Tranexamicacid	157.11	1.3675872	Mayo_RI					
TrpArgAla	431.2299	2.3208663	Mayo_RI					
C5 H6 N4 O4 S							
C6 H9 Cl O2 S3							
C11 H17 N5 O4 S2							
C11 H25 N5 O4							
C21 H Cl3 O6 S3							
C5 H8 N2 O8							
C6 H10 N2 O10							
C12 H27 N5 O4							
C4 H5 N O							
C6 H14 Cl2 N2 O4 S4							
C11 H8 Cl2 N2 O3 S							
Pyroglutamic acid							
C10 H28 N4 O2 S2							
C7 H16 N2 O7							
C5 H9 Cl N2 O8							
C5 H4 O2							
C16 H17 Cl N4 O6 S							
C8 H14 Cl N3 S							
C12 H15 Cl3 N14 S3							
C19 H8 Cl N7 O2							
(E)-2-Methylglutaconic acid							
C10 H24 N2 O3							
C10 H25 N3 O7 S							
C5 H9 N7 O							
C17 H20 Cl2 N2 O9 S							
C10 H4 O							
C11 H21 Cl N2 O14							
C23 H Cl3 N2							
C12 H23 N O3 S							
C6 H5 Cl N2 S							
C7 H14 N6 O7							
C9 H13 Cl N2 O3 S							
C9 H4 N2 O2							
C13 H6 O6							
C6 H12 N2 O							
C18 H16 Cl N5 S3							
C11 H18 Cl N7 S							
C15 H13 N7 O S							
C3 H8 Cl3 N3 O4							
C16 H20 S							
C18 H22 O6 S							
C4 H6 N6 O3							
Estrone sulfate							
C15 H32 N2 S2							
pipecolic acid							
Ala Lys Lys							
Symmetric dimethylarginine							
C18 H26 N6 O8							
C10 H16 N2 O4							
Pro His His							
C5 H4 N2 O9							
C12 H19 N5 O2 S							
C6 H5 N O3							
Gibberellin A8-catabolite							
2,3-Dioxogulonic acid							
Dehydroascorbic acid							
DL-2-Aminooctanoic acid							
Podophyllotoxin (Podophyllum)							
C13 H8 O3							
Tranexamic acid							
C11 H19 N O6							
C11 H21 N O7							
C31 H53 N O6 S							
C17 H19 N5 O S							
C7 H11 N7 O2							
C4 H4 O2							
C18 H30 N8 O S							
O-Desmethyloxotolrestat sulfate							
C17 H22 O S3							
Pyroglutamic acid + 1.5019361							
C4 H5 N O + 1.4996665							
C17 H23 N O S2							
C34 H22							
C19 H22 O8							
25-hydroxyvitamin D2 25-(beta-glucuronide) / 25 hydroxyergocalciferol 25-(beta-glucuronide)							
2-oxoisocaproic acid							
b-D-Glucopyranosiduronic acid							
C11 H21 N O5							
C15 H6 O							
C15 H36 N8 S							
25-hydroxyvitamin D2 25-(beta-glucuronide) / 25 hydroxyergocalciferol 25-(beta-glucuronide) + 2.0046735							
C32 H55 N O6							
C11 H21 N O5 + 2.2395208							
C21 H43 N O2 S3							
C12 H27 N5 O S3							
C22 H48 N8 O3 S4							
Arg Ser Met							
Trp Arg Ala							
C14 H29 N O5 S							
C27 H55 Cl N10 O11							
C8 H20 N2 O S3							
C13 H25 N O S2							
C6 H10 O2 S							
C7 H14 O4							
C14 H29 N O4							
Ile Asp							
C12 H37 N11 S4							
C15 H21 N O7							
C10 H23 N9 S2							
C14 H23 N O6							
Isobutyryl carnitine							
C17 H22 N2 O7							
Isobutyryl carnitine + 5.3823495							
C9 H16 N2 O2							
C14 H29 N S2							
C8 H17 N O							
C7 H11 N O							
C15 H27 N O6							
C27 H27 N S							
Pro Phe							
C15 H21 N O4							
C16 H26 N14							
C25 H53 N O8 S2							
C18 H35 N O S2							
C28 H49 N O6 S2							
C8 H18 O3							
C15 H27 N O4							
C18 H25 Cl2 N O3							
C13 H23 N11 O2							
C13 H25 N O3							
C23 H35 N S							
3-methyl-nonanoic acid							
C11 H19 N7							
C19 H35 N O4							
C17 H33 N O2 S2							
C13 H16 O3							
9-Decenoic acid							
C5 H4 O5							
C10 H2 N2 O3 S5							
C4 Cl2 N2 O4 S4							
C7 H3 Cl N4 O5 S							
C5 H12 N2 O6 S							
C3 H3 Cl3 N2 O S							
C13 H7 Cl N4 S							
C4 H12 N2 O2 S2							
C14 H15 N O S							
C5 H4 O3							
C25 H4 N2 O4 S							
C10 H4 N2 S4							
C15 H2 Cl2 O10 S3							
3-(a-Naphthoxy)lactic acid glucuronide							
C11 H22 N2 O11 S							
C14 H19 Cl N8 O2 S3							
C20 H10 N4 O							
C7 H11 Cl3 O8 S2							
C15 H13 Cl N12 O5 S							
C20 H44 N4 O4							
C16 H5 Cl3 O2							
C22 H46 N4 O							
C12 H12 O2 S							
C4 H4 O							
2-Hydroxyadipic acid							
C8 H18 N2 O S2							
C14 H30 N2 O14 S							
Muramic acid							
C14 H21 N O3 S							
C16 H26 Cl N O3							
C19 H23 N O3 S							
His Ser Val							
C10 H21 N O4							
C11 H19 N O7							
C12 H10 O S							
C15 H16 O2 S							
C11 H23 Cl O3 S2							
C14 H21 Cl N4 O6							
C10 H27 N9 S2							
C13 H21 N11 O S							
C21 H31 N O5 S2							
C12 H19 N O2 S2							
C15 H12 N4 O							
C12 H19 N7 S2							
C11 H28 N4 O7 S							
C23 H33 N5 S3							
C25 H37 N O5 S3							
C21 H25 N5 O S2							
C5 H10 N6 S							
C9 H16 O3 S							
C10 H18 N4 O7 S							
C10 H7 Cl N6							
C16 H33 N7 O3 S2							
18-bromo-9Z,17E-Octadecadiene-7,15-diynoic acid							
Cystathionine sulfoxide							
Cys Gln Gln							
C17 H33 N S3							
C12 H23 N5 O6 S							
C16 H19 N S							
C26 H28 O2 S							
C24 H36 N6 S3							
C40 H41 N15							
C6 H16 Cl2 N2							
Glutaral (Glutaraldehyde)							
Adipic acid							
Diamorphine (heroin)							
C18 H22 N2 S2							
C11 H18 N4 O2							
Hydroxypentobarbital + 7.397446							
C16 H15 N O5							
C7 H17 Cl N4 O2							
C29 H28 N6 O							
C5 H9 Cl S							
C24 H10 N4 O4							
C28 H56 N6 O3							
Diethylpropion(metabolite V-glucuronide)							
C15 H14 N6 O S							
C3 H4 N2 O5							
C6 H13 N5 O S							
17beta-Estradiol 17-(beta-D-glucuronide)							
C17 H29 N O3 S							
C10 H8 N2 O5							
C5 H7 Cl S							
C11 H21 N3 O5							
C10 H9 Cl N2 O6 S3							
C15 H23 N11 O4							
C21 H31 N O2 S2							
METABOLITES_END
#END