#METABOLOMICS WORKBENCH escoville_20170829_063021 DATATRACK_ID:1228 STUDY_ID:ST000899 ANALYSIS_ID:AN001464 PROJECT_ID:PR000625
VERSION             	1
CREATED_ON             	November 14, 2017, 11:11 am
#PROJECT
PR:PROJECT_TITLE                 	Alterations in Lipid, Amino Acid, and Energy Metabolism Distinguish Crohn
PR:PROJECT_TITLE                 	Disease from Ulcerative Colitis and Control Subjects by Serum Metabolomic
PR:PROJECT_TITLE                 	Profiling
PR:PROJECT_SUMMARY               	Non-invasive biomarkers are needed in inflammatory bowel disease (IBD) to help
PR:PROJECT_SUMMARY               	define disease activity and identify underlying pathogenic mechanisms. We
PR:PROJECT_SUMMARY               	hypothesized that serum metabolomics, which produces unique metabolite profiles,
PR:PROJECT_SUMMARY               	can aid in this search. The aim of this study was to characterize serum
PR:PROJECT_SUMMARY               	metabolomic profiles in patients with IBD, and to assess for differences between
PR:PROJECT_SUMMARY               	patients with ulcerative colitis (UC), Crohn disease (CD), and non-IBD subjects.
PR:PROJECT_SUMMARY               	Serum samples from 20 UC, 20 CD, and 20 non-IBD control subjects were obtained
PR:PROJECT_SUMMARY               	along with patient characteristics, including medication use and clinical
PR:PROJECT_SUMMARY               	disease activity. Non-targeted metabolomic profiling was performed using
PR:PROJECT_SUMMARY               	ultra-high performance liquid chromatography/mass spectrometry (UPLC-MS/MS)
PR:PROJECT_SUMMARY               	optimized for basic or acidic species and hydrophilic interaction liquid
PR:PROJECT_SUMMARY               	chromatography (HILIC/UPLC-MS/MS).
PR:INSTITUTE                     	Vanderbilt University Medical Center
PR:LAST_NAME                     	Scoville
PR:FIRST_NAME                    	Elizabeth
PR:ADDRESS                       	1030C MRB IV, 2215 Garland Avenue, Nashville, TN, 37232, USA
PR:EMAIL                         	elizabeth.a.scoville@vanderbilt.edu
PR:PHONE                         	615-322-5200
#STUDY
ST:STUDY_TITLE                   	Alterations in Lipid, Amino Acid, and Energy Metabolism Distinguish Crohn
ST:STUDY_TITLE                   	Disease from Ulcerative Colitis and Control Subjects by Serum Metabolomic
ST:STUDY_TITLE                   	Profiling
ST:STUDY_SUMMARY                 	Non-invasive biomarkers are needed in inflammatory bowel disease (IBD) to help
ST:STUDY_SUMMARY                 	define disease activity and identify underlying pathogenic mechanisms. We
ST:STUDY_SUMMARY                 	hypothesized that serum metabolomics, which produces unique metabolite profiles,
ST:STUDY_SUMMARY                 	can aid in this search. The aim of this study was to characterize serum
ST:STUDY_SUMMARY                 	metabolomic profiles in patients with IBD, and to assess for differences between
ST:STUDY_SUMMARY                 	patients with ulcerative colitis (UC), Crohn disease (CD), and non-IBD subjects.
ST:STUDY_SUMMARY                 	Serum samples from 20 UC, 20 CD, and 20 non-IBD control subjects were obtained
ST:STUDY_SUMMARY                 	along with patient characteristics, including medication use and clinical
ST:STUDY_SUMMARY                 	disease activity. Non-targeted metabolomic profiling was performed using
ST:STUDY_SUMMARY                 	ultra-high performance liquid chromatography/mass spectrometry (UPLC-MS/MS)
ST:STUDY_SUMMARY                 	optimized for basic or acidic species and hydrophilic interaction liquid
ST:STUDY_SUMMARY                 	chromatography (HILIC/UPLC-MS/MS).
ST:INSTITUTE                     	Vanderbilt University Medical Center
ST:LAST_NAME                     	Elizabeth
ST:FIRST_NAME                    	Scoville
ST:ADDRESS                       	1030C MRB IV, 2215 Garland Avenue, Nashville, TN, 37232, USA
ST:EMAIL                         	elizabeth.a.scoville@vanderbilt.edu
ST:PHONE                         	615-322-5200
#SUBJECT
SU:SUBJECT_TYPE                  	Human serum
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	4	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	22	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	25	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	27	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	43	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	49	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	50	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	51	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	52	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	54	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	59	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	67	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	69	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	73	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	75	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	76	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	79	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	86	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	121	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	144	Type:Control	
SUBJECT_SAMPLE_FACTORS           	-	12	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	18	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	35	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	48	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	56	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	63	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	68	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	71	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	77	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	80	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	88	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	90	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	91	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	125	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	130	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	143	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	157	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	168	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	194	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	197	Type:Ulcerative Colitis	
SUBJECT_SAMPLE_FACTORS           	-	303	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	304	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	305	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	306	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	309	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	310	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	313	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	318	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	321	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	324	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	327	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	329	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	330	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	333	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	335	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	337	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	341	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	342	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	345	Type:Crohn disease	
SUBJECT_SAMPLE_FACTORS           	-	347	Type:Crohn disease	
#COLLECTION
CO:COLLECTION_SUMMARY            	Patients with confirmed UC (n = 20) were recruited from either the outpatient
CO:COLLECTION_SUMMARY            	endoscopy unit or IBD clinic at Vanderbilt University Medical Center. Patients
CO:COLLECTION_SUMMARY            	with confirmed CD (n = 20) were recruited from the IBD clinic at Vanderbilt
CO:COLLECTION_SUMMARY            	University Medical Center. IBD diagnosis was determined by accepted clinical and
CO:COLLECTION_SUMMARY            	histologic criteria by an IBD specialist. Non-IBD control subjects (n = 20) were
CO:COLLECTION_SUMMARY            	recruited from patients undergoing colonoscopy for colorectal cancer screening
CO:COLLECTION_SUMMARY            	or other non-IBD related indications. Individuals who were pregnant, had known
CO:COLLECTION_SUMMARY            	coagulopathy or bleeding disorders, known renal or hepatic impairment, prior
CO:COLLECTION_SUMMARY            	organ transplant, or were unable to give informed consent were excluded. Blood
CO:COLLECTION_SUMMARY            	was collected in a vacutainer without additives and allowed to clot. The sample
CO:COLLECTION_SUMMARY            	was centrifuged within an hour of collection and serum was aliquoted. Serum
CO:COLLECTION_SUMMARY            	samples were snap frozen with dry ice and then stored at –80°C.
#TREATMENT
TR:TREATMENT_SUMMARY             	Individuals were categorized as either having Crohn disease, Ulcerative colitis,
TR:TREATMENT_SUMMARY             	or as non-IBD controls by accepted clinical and histologic criteria by an IBD
TR:TREATMENT_SUMMARY             	specialist.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	: All samples were maintained at -80oC until processed. Samples were prepared
SP:SAMPLEPREP_SUMMARY            	using the automated MicroLab STAR® system from Hamilton Company. Several
SP:SAMPLEPREP_SUMMARY            	recovery standards were added prior to the first step in the extraction process
SP:SAMPLEPREP_SUMMARY            	for QC purposes. To remove protein, dissociate small molecules bound to protein
SP:SAMPLEPREP_SUMMARY            	or trapped in the precipitated protein matrix, and to recover chemically diverse
SP:SAMPLEPREP_SUMMARY            	metabolites, proteins were precipitated with methanol under vigorous shaking for
SP:SAMPLEPREP_SUMMARY            	2 min (Glen Mills GenoGrinder 2000) followed by centrifugation. The resulting
SP:SAMPLEPREP_SUMMARY            	extract was divided into five fractions: two for analysis by two separate
SP:SAMPLEPREP_SUMMARY            	reverse phase (RP)/UPLC-MS/MS methods with positive ion mode electrospray
SP:SAMPLEPREP_SUMMARY            	ionization (ESI), one for analysis by RP/UPLC-MS/MS with negative ion mode ESI,
SP:SAMPLEPREP_SUMMARY            	one for analysis by HILIC/UPLC-MS/MS with negative ion mode ESI, and one sample
SP:SAMPLEPREP_SUMMARY            	was reserved for backup. Samples were placed briefly on a TurboVap® (Zymark) to
SP:SAMPLEPREP_SUMMARY            	remove the organic solvent. The sample extracts were stored overnight under
SP:SAMPLEPREP_SUMMARY            	nitrogen before preparation for analysis.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	SupplementalMaterial1.docx
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	One aliquot was analyzed using acidic positive ion conditions,
CH:CHROMATOGRAPHY_SUMMARY        	chromatographically optimized for more hydrophilic compounds. In this method,
CH:CHROMATOGRAPHY_SUMMARY        	the extract was gradient-eluted from a C18 column (Waters UPLC BEH C18-2.1x100
CH:CHROMATOGRAPHY_SUMMARY        	mm, 1.7 µm) using water and methanol, containing 0.05% perfluoropentanoic acid
CH:CHROMATOGRAPHY_SUMMARY        	(PFPA) and 0.1% formic acid (FA). A 2nd aliquot was also analyzed using acidic
CH:CHROMATOGRAPHY_SUMMARY        	positive ion conditions, however it was chromatographically optimized for more
CH:CHROMATOGRAPHY_SUMMARY        	hydrophobic compounds. In this method, the extract was gradient eluted from the
CH:CHROMATOGRAPHY_SUMMARY        	same C18 column using methanol, acetonitrile, water, 0.05% PFPA, and 0.01% FA
CH:CHROMATOGRAPHY_SUMMARY        	and was operated at an overall higher organic content. A 3rd aliquot was
CH:CHROMATOGRAPHY_SUMMARY        	analyzed using basic negative ion optimized conditions using a separate
CH:CHROMATOGRAPHY_SUMMARY        	dedicated C18 column. The basic extracts were gradient eluted from the column
CH:CHROMATOGRAPHY_SUMMARY        	using methanol and water, however with 6.5mM ammonium bicarbonate at pH 8.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters Acquity BEH C18 (100 x 2.1mm, 1.7um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Waters ACQUITY ultra-performance liquid chromatography (UPLC) Thermo Scientific
MS:MS_COMMENTS                   	Q-Exactive high resolution/accurate mass spectrometer interfaced with a heated
MS:MS_COMMENTS                   	electrospray ionization (HESI-II) source and Orbitrap mass analyzer operated at
MS:MS_COMMENTS                   	35,000 mass resolution
MS:RESOLUTION_SETTING            	35,000
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	raw area counts
MS_METABOLITE_DATA_START
Samples	4	22	25	27	43	49	50	51	52	54	59	67	69	73	75	76	79	86	121	144	12	18	35	48	56	63	68	71	77	80	88	90	91	125	130	143	157	168	194	197	303	304	305	306	309	310	313	318	321	324	327	329	330	333	335	337	341	342	345	347
Factors	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Control	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Ulcerative Colitis	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease	Type:Crohn disease
1,2,3-benzenetriol sulfate (2)	349317.00	134436.00								27967.00					58890.00							78384.00												140685.00							230392.00	78860.00		23006.00		42731.00	138954.00			36604.00			305142.00				52784.00			45487.00
1,3,7-trimethylurate	31902.00		95657.00		317560.00	60142.00	342393.00	444457.00	40376.00	158187.00		195416.00	245351.00		166839.00	19568.00		122980.00	203980.00				10728.00			231790.00								57627.00	117014.00			349237.00	359942.00		101439.00	238608.00	140908.00			184364.00	735382.00	445228.00		15488.00		1160108.00	378914.00	59938.00	147682.00		209627.00		66176.00	521225.00
1,3-dimethylurate	48803.00	51181.00	189196.00		537053.00	46065.00	303326.00	352788.00	129694.00	170150.00	99172.00	228384.00	215815.00	35006.00	171932.00	48275.00	18864.00	186778.00	226659.00	123252.00	37731.00		69127.00	21500.00		135245.00			55756.00					150716.00	315570.00		26454.00	286081.00	256328.00		148801.00	173901.00	99722.00	53887.00		145153.00	442389.00	178801.00	38918.00		71339.00	258295.00	248790.00	97898.00	137457.00	14169.00	132151.00	25260.00	37312.00	147641.00
1,5-anhydroglucitol (1,5-AG)	45059160.00	66574256.00	38760332.00	17693840.00	20631874.00	68748144.00	66914116.00	33568240.00	73163760.00	51689380.00	84183696.00	34161512.00	71065184.00	78832368.00	48879244.00	74524392.00	48353680.00	33937628.00	58210376.00	72953424.00	19477732.00	62331752.00	56171144.00	89857856.00	40581968.00	45503464.00	70162568.00	43004076.00	47223064.00	40754564.00	25718174.00	60458508.00	34477168.00	48634184.00	55214000.00	44669144.00	55840300.00	65119336.00	71535768.00	95334792.00	6874818.00	36967668.00	41572780.00	23307120.00	38494644.00	23271312.00	58905760.00	30470736.00	29404032.00	26709960.00	32141486.00	27925020.00	24920540.00	46809960.00	39978536.00	47582396.00	23407544.00	30229160.00	34202108.00	56468876.00
1,7-dimethylurate	231043.00	233020.00	577845.00		1671226.00	253854.00	943212.00	1755801.00	433019.00	931534.00	211385.00	830971.00	889400.00	71226.00	513609.00	213800.00	42921.00	723626.00	728493.00	383251.00	236463.00	60685.00	241304.00	59497.00		1450695.00		22652.00	105316.00			56780.00	40282.00	527520.00	894137.00		60767.00	778165.00	1599657.00		551039.00	385694.00	394856.00	108093.00	86400.00	451154.00	1628126.00	961120.00	101283.00	70785.00	81931.00	528323.00	1028114.00	303249.00	594134.00	47325.00	534176.00	76179.00	125943.00	467568.00
1-(1-enyl-stearoyl)-GPE (P-18:0)	3159684.00	5474516.00	3133391.00	1691215.00	4181284.00	1442627.00	2520739.00	1749462.00	3263652.00	5055568.00	4164831.00	1595873.00	4355963.00	1105620.00	3698943.00	2309553.00	4885649.00	935200.00	4026670.00	1344462.00	5342732.00	1099704.00	3860434.00	2192483.00	3432854.00	1626331.00	2138394.00	7382987.00	2760983.00	8156091.00	1477501.00	1618612.00	1309933.00	3036567.00	2334380.00	1828699.00	3284906.00	3050647.00	2769316.00	1733640.00	2817992.00	4528453.00	4913436.00	2154743.00	3020012.00	1830661.00	2408893.00	1407291.00	3976321.00	2483663.00	2663997.00	2731245.00	2679379.00	1740138.00	2482737.00	1686742.00	2591776.00	4904805.00	1950298.00	3768011.00
1-arachidonoyl-GPI (20:4)	19803634.00	14374350.00	16411770.00	6513542.00	9239844.00	9244617.00	19866910.00	8215308.00	22179888.00	20417562.00	16461270.00	6629109.00	12784374.00	11867312.00	5170028.00	10684360.00	15138095.00	5802872.00	11784934.00	17021562.00	6021886.00	8744869.00	9461278.00	11636038.00	6249885.00	10016936.00	11181827.00	16265866.00	11995173.00	7646247.00	12115759.00	3896796.00	7863148.00	6780913.00	9466803.00	7549842.00	14097904.00	8726280.00	11503758.00	12379392.00	12895655.00	3541146.00	4681388.00	7376031.00	8358168.00	5075969.00	9893890.00	5915040.00	18367128.00	7281919.00	5490328.00	3903657.00	7935121.00	5036818.00	8887523.00	7197285.00	4536408.00	6338392.00	9892149.00	7762711.00
1-arachidonylglycerol (20:4)	19936324.00	21738948.00	12640749.00	7660738.00	12962029.00	12121770.00	16540167.00	10297525.00	10538508.00	57796892.00	6822559.00	13692713.00	13757133.00	14040359.00	7996838.00	10376388.00	25002236.00	9963795.00	16751896.00	24202496.00	9713364.00	9429907.00	13548060.00	24248410.00	10515978.00	9584112.00	7291384.00	49766112.00	8966613.00	11825498.00	7180501.00	5793770.00	4509544.00	14884888.00	15000450.00	13963557.00	8245248.00	21194896.00	6598941.00	9989287.00	11912866.00	8095418.00	9221349.00	15084725.00	6039877.00	10588416.00	4481494.00	7730606.00	13034241.00	20330236.00	15623753.00	15091941.00	14662789.00	18785784.00	13823633.00	11629225.00	15433497.00	9719266.00	5750666.00	16007743.00
1-dihomo-linolenylglycerol (20:3)	5203725.00	8337218.00	2919437.00	2223138.00	2343441.00	2978530.00	7067754.00	3270101.00	3665904.00	15307507.00	1970798.00	2442750.00	5787578.00	3040674.00	4370831.00	2225153.00	5329160.00	2310597.00	4754481.00	7038398.00	2557732.00	2969775.00	5004685.00	11150329.00	3110522.00	2183834.00	3672861.00	18266296.00	4251332.00	4348298.00	2913809.00	1651796.00	2698587.00	4489040.00	4160273.00	5967002.00	5380798.00	8727855.00	2616110.00	1892755.00	6566018.00	4001623.00	4512558.00	5583588.00	3007994.00	4438190.00	2212506.00	6011691.00	4225471.00	9405056.00	6289974.00	8619347.00	6802824.00	7218607.00	5427355.00	6265014.00	6847198.00	3397549.00	2300248.00	5635894.00
1-dihomo-linoleoylglycerol (20:2)	781137.00	1184087.00	641106.00	452814.00	588802.00	519154.00	840375.00	689205.00	308786.00	1982279.00	564486.00	332152.00	764270.00	437102.00	561991.00	728511.00	667890.00	358584.00	497463.00	1184183.00	546615.00	447110.00	300456.00	1022422.00	456931.00	223590.00	744020.00	1790644.00	383832.00	494100.00	150044.00	224295.00	536216.00	565179.00	527903.00	803198.00	936685.00	974799.00	592774.00	543738.00	752585.00	620051.00	569820.00	630915.00	198023.00	471198.00	213468.00	523916.00	865900.00	1393042.00	623418.00	884423.00	422360.00	359607.00	846300.00	516940.00	587267.00	496789.00	160674.00	666751.00
1-docosahexaenoylglycerol (22:6)	2235820.00	3226949.00	1894948.00	1483154.00	789484.00	1172865.00	1959922.00	1878813.00	860245.00	5110348.00	871726.00	1696075.00	985541.00	1364382.00	535069.00	1047817.00	2856891.00	2073291.00	1139621.00	3668584.00	889928.00	1087725.00	1151049.00	2871162.00	2637778.00	1753294.00	506920.00	5777902.00	1635272.00	2048263.00	472128.00	545478.00	592252.00	1349215.00	1623493.00	1208412.00	1726447.00	3112414.00	744790.00	2546091.00	1034987.00	643568.00	1019413.00	786901.00	670484.00	382118.00	331035.00	257044.00	950501.00	2153079.00	1463458.00	1192246.00	1322677.00	777102.00	1548597.00	643592.00	879228.00	920592.00	649570.00	1758093.00
1-hydroxy-2-naphthalenecarboxylate																							1198524.00						1512410.00	1197259.00																											15136.00			
1-linolenoylglycerol (18:3)	2853809.00	1954154.00	626789.00	4051369.00	770334.00	558997.00	1673580.00	533028.00	2358092.00	3186408.00	902981.00	1055406.00	2272572.00	494462.00	1036401.00	883887.00	862746.00	1362899.00	681620.00	3351004.00	597951.00	1100598.00	805600.00	1873573.00	1737297.00	4585220.00	1333776.00	1161121.00	2593883.00	774282.00	1448710.00	920710.00	1577313.00	1991564.00	733671.00	3200051.00	1605110.00	2185757.00	954131.00	1442160.00	2606862.00	2708809.00	572511.00	3338797.00	1404620.00	1464288.00	1238037.00	1965943.00	2354134.00	2762342.00	1619755.00	2455886.00	1703380.00	3350680.00	1367254.00	1438448.00	1212856.00	690298.00	1881542.00	1655004.00
1-linoleoyl-GPA (18:2)	3156566.00	2871397.00	4335706.00	2543413.00	4181769.00	2745762.00	4485207.00	1902932.00	4730030.00	3103934.00	4701063.00	1678313.00	3288424.00	1822624.00	3155429.00	2790961.00	2421703.00	1828050.00	2365628.00	3013111.00	2645236.00	1915329.00	3045525.00	2950996.00	3580526.00	2261363.00	5131857.00	3845517.00	3125758.00	2178442.00	1882479.00	3053700.00	3657787.00	2387164.00	3748481.00	2411192.00	4745449.00	2563298.00	4413528.00	3648129.00	4506536.00	3213437.00	2465329.00	4285401.00	3823038.00	3138348.00	4737038.00	3528136.00	3044595.00	2001007.00	5142291.00	1409603.00	2250506.00	2163404.00	3986317.00	2867080.00	3966821.00	4084749.00	4731991.00	2726440.00
1-linoleoyl-GPI (18:2)	6733877.00	5016578.00	8162902.00	2858806.00	2979871.00	5816711.00	8524699.00	3554594.00	13162394.00	7381744.00	9104229.00	1270611.00	4987537.00	6224374.00	5373779.00	3452159.00	4198594.00	2010736.00	4196659.00	5150017.00	2576196.00	3112377.00	2771618.00	6341689.00	3249439.00	3790982.00	7817259.00	6497815.00	3900572.00	1459786.00	3262817.00	1402471.00	4587572.00	2559109.00	3731037.00	2586822.00	10920425.00	3228983.00	5542641.00	5024143.00	8256580.00	2944082.00	2963569.00	3576715.00	2834906.00	2120492.00	6872958.00	3793711.00	5362218.00	2289508.00	2089139.00	1398434.00	2322013.00	2548556.00	4779632.00	3484827.00	1988730.00	3368291.00	4460742.00	2891933.00
1-linoleoylglycerol (18:2)	124806856.00	89382664.00	55522120.00	90871912.00	61904744.00	63685836.00	85314640.00	60346140.00	98560872.00	197438256.00	54324960.00	45452736.00	90522304.00	49464952.00	72128880.00	66506324.00	88851456.00	47560056.00	67182072.00	113652912.00	72926304.00	66247052.00	84649424.00	102056864.00	86851016.00	135898928.00	59939196.00	202528240.00	84379208.00	65439152.00	48049752.00	47454224.00	66744996.00	90855424.00	79050256.00	90541744.00	76802072.00	113342808.00	57165872.00	99673464.00	116230792.00	120054504.00	72922480.00	137864432.00	55476352.00	98188432.00	53341764.00	107517472.00	64175892.00	116162680.00	146607968.00	88543080.00	61844288.00	93186296.00	114962624.00	87764872.00	115001032.00	79162904.00	54439828.00	124586192.00
1-methylhistidine	218785.00	185131.00	196235.00	136813.00	384057.00	153051.00	260226.00	347841.00	190933.00	244010.00	246546.00	173137.00	248438.00	113054.00	107916.00	136892.00	291569.00	186796.00	140728.00	201806.00	99320.00	153364.00	157964.00	188609.00	283965.00	167442.00	130812.00	229493.00	236323.00	221304.00	108638.00	180308.00	221277.00	92216.00	169039.00	147388.00	230491.00	155351.00	169647.00	200303.00	99817.00	149498.00	44938.00	88586.00	208883.00	103637.00	110543.00	154254.00	106468.00	153734.00	148810.00	127616.00	49138.00	94511.00	143648.00	128806.00	151506.00	112159.00	175993.00	146765.00
1-methylurate	309698.00	365313.00	637850.00	96949.00	3148390.00	411919.00	672745.00	1953582.00	488170.00	1148365.00	407453.00	859228.00	1063108.00	148809.00	846123.00	291537.00	104198.00	644637.00	528120.00	940874.00	207789.00	215069.00	638653.00	209213.00	86031.00	1741085.00	74317.00	136406.00	384998.00	69353.00	74866.00	112248.00	199442.00	1640635.00	3289527.00	63902.00	137575.00	505122.00	1151733.00	72946.00	1067819.00	1219707.00	419848.00	372400.00	205066.00	859953.00	3831824.00	1404117.00	133166.00	204442.00	434590.00	846033.00	1490835.00	933119.00	1189419.00	84860.00	1101659.00	196330.00	325563.00	1243599.00
1-methylxanthine	135800.00	224559.00	280648.00		855957.00	274891.00	304933.00	1085567.00	237340.00	668528.00	177178.00	929911.00	727336.00		442713.00	245016.00		327898.00	234479.00	394974.00	209564.00	98554.00	210560.00			1313653.00			177403.00			66279.00		976622.00	1706761.00		84993.00	481625.00	672875.00		640483.00	963740.00	324032.00	154147.00	105355.00	666199.00	3060293.00	802050.00		87381.00	227999.00	626320.00	1292247.00	508281.00	782317.00	54560.00	686779.00	122383.00	189151.00	1025840.00
1-myristoylglycerol (14:0)	1642309.00	3156815.00	1231604.00	2178971.00	1027870.00	1295714.00	1907844.00	1039636.00	2406339.00	4708949.00	1085575.00	2633432.00	2518949.00	914910.00	2152414.00	1807499.00	2073116.00	1794998.00	2829175.00	3544697.00	1549113.00	1041109.00	2463478.00	3758432.00	2646323.00	2884182.00	1690506.00	3432091.00	3020298.00	1772060.00	3494357.00	1454696.00	1602743.00	2469243.00	1883495.00	3270315.00	2044467.00	4544877.00	1657129.00	2207073.00	7182256.00	3830794.00	1690821.00	4341901.00	2820345.00	2426621.00	3933353.00	3627939.00	8548526.00	3744431.00	3237410.00	4491820.00	3860370.00	6780278.00	3549489.00	2938347.00	1791538.00	2341822.00	3201202.00	3437658.00
1-oleoyl-GPA (18:1)		271342.00	465638.00	648564.00			489651.00		768822.00	359312.00			495220.00		145696.00		442847.00	231834.00		491315.00	426586.00	205569.00				244159.00	750854.00	469448.00	506466.00	206446.00	392575.00	191065.00				196662.00	779978.00	507078.00		648766.00		266421.00	474946.00	453645.00	632106.00	289462.00	488984.00	241239.00	697164.00	200721.00	449429.00	151591.00	729233.00	302389.00	195834.00		369401.00			357181.00
1-oleoyl-GPI (18:1)	1695297.00	831821.00	1904682.00	1085912.00	1624513.00	2272079.00	2421826.00	694650.00	5651782.00	1829675.00	1847333.00	250874.00	2205071.00	2050762.00	1674233.00	470584.00	1492650.00	487886.00	962564.00	1708933.00	850321.00	726735.00	653921.00	2512251.00	670579.00	666462.00	2218115.00	2119596.00	1268794.00	604805.00	1060594.00	272966.00	1039169.00	712499.00	879234.00	934473.00	3646292.00	1946880.00	2519243.00	1261231.00	2435576.00	1286795.00	1619312.00	2606106.00	2067634.00	1272455.00	3802832.00	1657370.00	3897017.00	933030.00	963754.00	833852.00	2151674.00	1274947.00	1737525.00	1337919.00	577565.00	1548458.00	2300045.00	1325565.00
1-oleoylglycerol (18:1)	75886536.00	89350600.00	68281480.00	71390080.00	28754120.00	48824264.00	77393568.00	44171000.00	51006192.00	101440576.00	33486470.00	45874172.00	65238928.00	36206888.00	59415224.00	70553088.00	68666968.00	37398120.00	74352688.00	84913360.00	53446964.00	43180924.00	54638760.00	69859776.00	44249112.00	74306000.00	32419796.00	149401120.00	80834000.00	55108952.00	41372140.00	33501858.00	49738392.00	58105848.00	40070368.00	75388880.00	59508224.00	93901824.00	38336220.00	61961892.00	102672200.00	73254928.00	35723504.00	44193072.00	24466858.00	21638514.00	17075434.00	34437472.00	129189440.00	79398304.00	67715760.00	63500560.00	62482824.00	58765368.00	55514952.00	71138424.00	48591000.00	46472108.00	25696660.00	71081808.00
1-palmitoleoylglycerol (16:1)	6917540.00	10608784.00	7280882.00	8157548.00	2677507.00	7205117.00	9586231.00	3731902.00	9636806.00	20430812.00	3689631.00	7761963.00	10896607.00	6025855.00	9976583.00	6391426.00	6622598.00	4700704.00	11106452.00	12408898.00	6066905.00	3270355.00	6418642.00	15360414.00	8546118.00	8352382.00	8596361.00	15573029.00	11848525.00	3621675.00	14632880.00	4240495.00	6716543.00	7676913.00	4013323.00	12722739.00	5218637.00	17452304.00	5329593.00	10366861.00	17857018.00	5525349.00	5193468.00	9300657.00	5108251.00	2604552.00	6185728.00	8184551.00	16393370.00	9709206.00	6205075.00	11191467.00	14720304.00	10508396.00	5384725.00	8264431.00	6991423.00	4357946.00	5505869.00	8173709.00
1-palmitoyl-GPA (16:0)	1101993.00	1804901.00	2300822.00	1323159.00	1422718.00	1666042.00	2367204.00	1106680.00	2262705.00	3288113.00	1921368.00	1280397.00	2213306.00	1770042.00	1232439.00	1649186.00	2679241.00	1430385.00	1222966.00	2931877.00	1376238.00	848390.00	1306048.00	1686414.00	1494622.00	1128231.00	2487561.00	2876631.00	1706929.00	1240562.00	1627265.00	1171225.00	1318990.00	1169944.00	979654.00	1539984.00	2926055.00	1817399.00	1905043.00	2300864.00	2225100.00	1327859.00	1120678.00	1443453.00	1985679.00	1003561.00	1514479.00	1273940.00	2807089.00	1163200.00	1369120.00	864963.00	1836598.00	1773670.00	1682878.00	1229381.00	1397706.00	1342949.00	2601352.00	1325380.00
1-palmitoyl-GPG (16:0)	67670.00	102598.00				70014.00			137425.00	117193.00	159075.00						90285.00		81910.00				82044.00				58068.00	92690.00	72594.00		107204.00						101103.00	50446.00	79630.00		153346.00	78458.00		130229.00	69647.00	41225.00	150385.00		223708.00		73806.00	144456.00	69055.00	68072.00	81963.00				92553.00	84847.00
1-palmitoyl-GPI (16:0)	2571602.00	2983822.00	4032512.00	1744263.00	1155541.00	2668110.00	4483565.00	1313075.00	6903074.00	4596665.00	2806946.00	389078.00	3276009.00	1952864.00	1645111.00	1164835.00	2218252.00	829450.00	1831979.00	2979418.00	1154124.00	858690.00	1471872.00	3011079.00	1325608.00	1665913.00	4017382.00	4545176.00	3286458.00	930660.00	2311709.00	520408.00	1690479.00	1043433.00	1412001.00	2051872.00	4325405.00	2220757.00	2471787.00	1312647.00	4240615.00	944016.00	1009007.00	2509764.00	2140116.00	1007476.00	4016243.00	1729048.00	4120034.00	1445082.00	1079808.00	1116649.00	1600398.00	1711553.00	2055148.00	1836166.00	649573.00	1394977.00	2022616.00	1560546.00
1-palmitoylglycerol (16:0)	52465396.00	76324488.00	37465760.00	50761888.00	28744534.00	42984868.00	59821680.00	39513472.00	46314192.00	128541200.00	29413652.00	40691296.00	46508756.00	40853844.00	34044572.00	38470556.00	71814600.00	44440528.00	44812184.00	91530480.00	37609612.00	36124904.00	38912856.00	68982784.00	38292160.00	49221712.00	30855458.00	146375664.00	42963360.00	47665888.00	37511608.00	25864894.00	33180772.00	46142344.00	38246172.00	54346948.00	44501668.00	80882232.00	33882912.00	66200272.00	76827968.00	58429676.00	32438168.00	48203280.00	31559968.00	37474256.00	24979368.00	46315688.00	71938848.00	65021016.00	47460740.00	60838884.00	49119928.00	63706108.00	50356856.00	45493104.00	44457476.00	29134540.00	31222536.00	50092592.00
1-stearoyl-GPI (18:0)	18038452.00	9744968.00	14771047.00	6745123.00	6092832.00	9601016.00	15224221.00	10130104.00	22281702.00	17646156.00	12918594.00	4674835.00	11815087.00	10465867.00	8159105.00	9877934.00	15568537.00	4196073.00	10541159.00	12988313.00	6436572.00	7076333.00	9003430.00	10236236.00	6273357.00	10806605.00	9899611.00	20238194.00	12634709.00	7140439.00	10548935.00	3750551.00	6728463.00	6794805.00	7305957.00	4970075.00	12859586.00	10833418.00	10926788.00	11981919.00	12284583.00	4397503.00	5485279.00	7450086.00	7247673.00	3805392.00	10260272.00	5598740.00	16840604.00	6286176.00	4116413.00	4841133.00	7880213.00	5962494.00	8814990.00	7073356.00	3878357.00	6069062.00	11574585.00	8650673.00
10-heptadecenoate (17:1n7)	38027328.00	87643008.00	87736288.00	24132436.00	31042086.00	94099336.00	108163664.00	182157856.00	60002964.00	155965584.00	78814080.00	41292264.00	40319824.00	107156704.00	51163980.00	46695696.00	41442768.00	28397576.00	86350080.00	33599064.00	46072084.00	45992068.00	59631184.00	94571608.00	42927940.00	45545952.00	60105344.00	92945704.00	24921082.00	38001828.00	63535276.00	50368252.00	32267308.00	23572276.00	39910808.00	27679768.00	43621784.00	35606968.00	46136516.00	69610528.00	57601600.00	13428964.00	19409200.00	21427804.00	16804068.00	7020121.00	17084452.00	17400468.00	20507164.00	18339932.00	9274701.00	8957579.00	9856122.00	10398556.00	32266942.00	37683408.00	35283832.00	37383096.00	23237176.00	13569655.00
10-nonadecenoate (19:1n9)	23373584.00	24399492.00	24340132.00	12773708.00	14803822.00	29039370.00	32266444.00	64219740.00	21110382.00	46591916.00	31297014.00	15016077.00	12920593.00	30411536.00	16043326.00	18415858.00	17891592.00	8262400.00	27369228.00	13673716.00	21303702.00	33094036.00	18732644.00	34383288.00	20739662.00	31474636.00	30539648.00	48253084.00	8779617.00	14362031.00	21229392.00	14915077.00	13880579.00	9703657.00	19346676.00	11086292.00	15147922.00	13075943.00	23615768.00	24159748.00	20702144.00	4032517.00	8618566.00	10084169.00	7422269.00	2648909.00	4779234.00	5628201.00	5390145.00	6363699.00	3544687.00	3137419.00	3977401.00	2864795.00	15380933.00	11063225.00	9026602.00	12013812.00	9331348.00	3967548.00
10-undecenoate (11:1n1)	2290561.00	4189870.00	2774336.00	3694177.00	2331249.00	4127030.00	5939057.00	4845735.00	2984370.00	3210780.00	3177743.00	2835271.00	2534649.00	2919184.00	2964456.00	2811622.00	3870165.00	4550523.00	2818058.00	2681546.00	1767054.00	3290618.00	3063678.00	5373179.00	4281094.00	1910868.00	2962336.00	4980017.00	2301573.00	11148429.00	1650702.00	3472143.00	2226782.00	2757489.00	4765658.00	2448884.00	4695563.00	3453240.00	3697902.00	2623413.00	2600178.00	727663.00	1276439.00	1538195.00	2159052.00	964265.00	1088709.00	2450324.00	1991720.00	2686321.00	1405452.00	711279.00	3423749.00	1446505.00	2526862.00	2095251.00	2482211.00	4960284.00	2772152.00	1731981.00
12,13-DiHOME	275889.00	253631.00	169561.00	2721451.00	97885.00	249762.00	236381.00	171223.00	82204.00	100454.00	88130.00	74172.00	210960.00	159588.00	70234.00	138043.00	84766.00	86818.00	81544.00	206530.00	545565.00	2273718.00	125087.00	228707.00	115849.00	2777340.00	54221.00	154453.00	1218536.00	153254.00	60969.00	185978.00	808933.00	1247362.00	141496.00	95882.00	155230.00	1322294.00	72049.00	276481.00	90616.00	115523.00	114873.00	274969.00	182761.00	78468.00	223879.00	136485.00	183330.00	147245.00	79569.00	181165.00	223756.00	64819.00	196090.00	184966.00	146681.00	134732.00	93586.00	291199.00
12-HETE	304345.00	515807.00	521090.00	1590403.00	571360.00	2628975.00	1058678.00	910824.00	326401.00	1885441.00	1301053.00	2084899.00	481619.00	1457969.00	1921078.00	649087.00	1012728.00	388645.00	1243582.00	1558222.00	2896672.00	2639106.00	600129.00	1460903.00	2633990.00	1734053.00	13705048.00	1549284.00	621998.00	658225.00	362675.00	286316.00	2264523.00	746920.00	571644.00	2939149.00	1596119.00	978049.00	1119781.00	592075.00	1119669.00	2195204.00	1914228.00	1067232.00	606728.00	2579465.00	582212.00	887672.00	443553.00	1538900.00	1521575.00	529066.00	363092.00	2614235.00	800494.00	1273921.00	3170019.00	788500.00	243254.00	9609939.00
13-HODE + 9-HODE	5926305.00	3076425.00	976906.00	23432178.00	2099832.00	1488790.00	2540025.00	2115495.00	1626798.00	2346754.00	1695455.00	1368232.00	1351363.00	1907168.00	1348395.00	1065316.00	727655.00	1515359.00	1059069.00	1545046.00	7236502.00	23797448.00	713109.00	2575943.00	1024842.00	20871276.00	720131.00	1260516.00	8142882.00	1345965.00	635767.00	1492654.00	5446380.00	8836455.00	2249245.00	1435617.00	2401728.00	6085288.00	712615.00	2769261.00	1877241.00	1241525.00	944804.00	2525693.00	994731.00	1025664.00	1148162.00	588730.00	935379.00	624095.00	893694.00	891024.00	963932.00	809965.00	556178.00	1359547.00	1122803.00	1691454.00	616644.00	1204393.00
13-methylmyristate	5757535.00	12575294.00	12612323.00	7124197.00	6266927.00	17906316.00	13263738.00	36387600.00	9682973.00	17213408.00	12180192.00	6957717.00	8127427.00	9736490.00	11361592.00	7252072.00	10227386.00	8648013.00	13511191.00	5611779.00	11250660.00	10323752.00	9500049.00	21684172.00	17222720.00	12851496.00	8749188.00	26912088.00	7996800.00	14202526.00	8288733.00	15398738.00	7843281.00	8764596.00	15719426.00	8241394.00	10855925.00	9890781.00	9632211.00	11285854.00	18751964.00	6300497.00	5401801.00	9590132.00	8294108.00	3910851.00	6098007.00	5580917.00	6515931.00	5485450.00	4378107.00	5273403.00	5284411.00	4247232.00	10181842.00	10547377.00	7740847.00	10533057.00	7603737.00	6954054.00
15-methylpalmitate	26201728.00	39885768.00	38959684.00	21712910.00	21686068.00	50383492.00	42939112.00	98520880.00	40324496.00	71247080.00	42203380.00	28909348.00	24376648.00	42211304.00	34397456.00	22997776.00	36886092.00	19156212.00	45349432.00	12855029.00	30904010.00	48623472.00	35438304.00	57767876.00	38073832.00	39264996.00	45157304.00	73918800.00	19515702.00	36514504.00	30982442.00	37259152.00	23660204.00	21487888.00	42911292.00	23812644.00	34215008.00	26271440.00	37535456.00	34725992.00	43777688.00	15543047.00	13561950.00	23914724.00	20428396.00	11153735.00	14401009.00	15163087.00	13322457.00	16634128.00	13030391.00	11839935.00	13912418.00	9340866.00	32164970.00	21275590.00	23727414.00	24565694.00	20967806.00	15523267.00
16-hydroxypalmitate	1847462.00	1742439.00	2021166.00	1236479.00	1011195.00	2582494.00	1808634.00	5973005.00	1120649.00	1520692.00	3366425.00	1352112.00	814415.00	1589516.00	761115.00	3114606.00	1350756.00	911303.00	1406120.00	2394905.00	1679233.00	2143384.00	1478777.00	1837229.00	1894716.00	3433590.00	1511912.00	2893670.00	890361.00	986003.00	1240966.00	1683345.00	1962510.00	752799.00	1368758.00	1361188.00	1119234.00	1195289.00	1359895.00	2154790.00	1134694.00	560968.00	549790.00	1019856.00	662092.00	770624.00	928457.00	910971.00	793623.00	676893.00	430348.00	763866.00	511824.00	423478.00	1474765.00	1375054.00	1400057.00	907171.00	910335.00	867671.00
16a-hydroxy DHEA 3-sulfate	451077.00	597823.00	2393795.00	5685700.00	778059.00	898995.00	792062.00	619971.00	1295176.00	600143.00	1158653.00	1229717.00	1459653.00	1370215.00	6461466.00	677534.00	1348059.00	650500.00	651039.00	759098.00	2880685.00	971421.00	675751.00	431253.00	75984.00	243948.00	242573.00	1644920.00	415117.00	720715.00	4493210.00	1971511.00	1372255.00	534669.00	398158.00	868812.00	2927618.00	633952.00	1381883.00	381823.00	794612.00	483292.00	60523.00	1556284.00	375275.00	1196472.00	208913.00	428168.00	68152.00	730518.00	797568.00	1090062.00	437315.00	112278.00	1343664.00	491357.00	853382.00	1625376.00	1931393.00	1112157.00
17-methylstearate	2657967.00	2166440.00	2607877.00	2029596.00	2176214.00	2288252.00	2626800.00	5819551.00	3339607.00	5713525.00	2854482.00	2196795.00	1800623.00	3050035.00	1959499.00	2139180.00	2806637.00	1322154.00	2487735.00	1796469.00	3272311.00	4398274.00	2268435.00	3310623.00	2248444.00	4450569.00	3921652.00	6086353.00	1692360.00	2590706.00	2247928.00	2610501.00	1971395.00	1732409.00	2150224.00	2216162.00	1940991.00	2106409.00	3416622.00	1924478.00	3032813.00	1304492.00	1173719.00	1744359.00	1615684.00	1040164.00	1075986.00	1320804.00	1318746.00	1233017.00	1387336.00	1197917.00	1654885.00	959105.00	2099629.00	1966674.00	1614632.00	1786131.00	1530830.00	1290202.00
17alpha-hydroxypregnenolone sulfate	25063.00						31913.00	38567.00						26061.00	58662.00			16656.00				35326.00		52728.00				29738.00		58967.00		61933.00			21064.00	29201.00	23756.00							33194.00								88726.00			34321.00			23514.00	16714.00	92378.00
2'-deoxyuridine	33484.00	77639.00	36173.00	39397.00	26456.00	46416.00	44043.00	492615.00	52532.00	40838.00	48167.00	40741.00	48810.00	138611.00	35679.00	48278.00	41654.00	48001.00	126059.00	48498.00	101482.00	52010.00	69884.00	110096.00	47895.00	28352.00	46231.00	69169.00	38262.00	42236.00	36588.00	99597.00	33839.00	30742.00	34705.00	114966.00	44327.00	32541.00	73011.00	61675.00	39363.00	31036.00	38490.00	37283.00	34201.00	26659.00	29516.00	28791.00	36503.00	22269.00		30897.00	16166.00	27245.00	35240.00	19702.00	34097.00	27128.00	49396.00	29244.00
2-aminoadipate	133135.00	148465.00	137580.00	46588.00	72624.00	46592.00	105642.00	175586.00	87560.00	108110.00	160803.00	129832.00	132424.00	129126.00	63252.00	157290.00	134274.00	121075.00	106090.00	69587.00	42692.00	83119.00	73702.00	55381.00	91199.00	83297.00	67222.00	146163.00	123816.00	105073.00	79686.00	87997.00	92897.00	31743.00	124782.00	40265.00	105281.00	35994.00	65787.00	107948.00	152101.00	85850.00	48004.00	39548.00	155652.00	36878.00	29295.00	52387.00	168227.00	57028.00	53022.00	37010.00	50474.00	50396.00	38349.00	135565.00	92215.00	49970.00	53191.00	87419.00
2-aminobutyrate	770757.00	955240.00	1231248.00	461945.00	946001.00	822202.00	893232.00	1073530.00	698377.00	894817.00	1734561.00	988876.00	1095692.00	1518533.00	526748.00	881692.00	1381103.00	701044.00	747818.00	678613.00	971263.00	1120815.00	631511.00	459273.00	716881.00	751729.00	520668.00	787393.00	840259.00	639542.00	361711.00	847628.00	554183.00	247066.00	1076182.00	280712.00	960404.00	681202.00	718263.00	1001711.00	446965.00	299119.00	414070.00	266881.00	650606.00	326805.00	327650.00	201754.00	715735.00	255095.00	434950.00	240196.00	479652.00	209037.00	411003.00	671373.00	911468.00	569518.00	280882.00	585121.00
2-aminophenol sulfate					94536.00						51507.00									32453.00			13963.00								242610.00										57287.00	44176.00	182541.00	85897.00	40127.00	73472.00	1106291.00	37487.00	836029.00	48556.00	159033.00	102527.00		53628.00	507369.00		96909.00	40792.00	155870.00	75001.00
2-arachidonoylglycerol (20:4)	2163375.00	2806670.00	1590703.00		1357712.00	1468546.00	1950166.00	1112698.00	1975370.00	6546617.00	1088934.00	1846878.00	1760617.00	1856888.00	1136251.00	1255031.00	2703934.00	1277401.00	1936480.00	2982584.00	1124255.00	1105786.00	1559693.00	2812194.00	1445626.00	1234481.00	1549523.00	5571827.00	1503278.00	1770561.00	1095915.00	850504.00	843338.00	1899574.00	1844828.00	1715931.00	1438891.00	2675791.00	1236726.00	1520414.00	1371114.00	1025339.00	1247246.00	1865068.00	1266852.00	1206174.00	907838.00	1055949.00	1863428.00	2509290.00	2245375.00	2127974.00	2220496.00	2284774.00	2088809.00	1695805.00	1944166.00	1223599.00	1051278.00	1897596.00
2-hydroxy-3-methylvalerate	435152.00	188436.00	192215.00	179752.00	184427.00	190079.00	267924.00	485564.00	248951.00	323289.00	519746.00	464170.00	419461.00	661835.00	205739.00	397084.00	498047.00	293033.00	352647.00	903207.00	306778.00	475273.00	196841.00	145004.00	230683.00	459037.00	336987.00	499347.00	210979.00	291191.00	263361.00	393936.00	318898.00	136499.00	396478.00	203539.00	476131.00	326359.00	256629.00	160765.00	861585.00	358513.00	159576.00	179487.00	314350.00	266176.00	328713.00	621190.00	927812.00	104288.00	209052.00	1085097.00	228077.00	295664.00	140296.00	255297.00	257757.00	293672.00	237098.00	255455.00
2-hydroxyacetaminophen sulfate						2779975.00												25708.00					18477.00	1882673.00		5916709.00	1368750.00		698441.00	20452.00					50077.00					50641.00			22884.00				3874839.00	7828845.00			466913.00				220367.00	1796542.00	667184.00			4708299.00
2-hydroxydecanoate	838616.00	925675.00	852798.00	5411875.00	874551.00	695215.00	839879.00	1042953.00	510002.00	842566.00	941760.00	697510.00	529242.00	1363432.00	563676.00	547005.00	715008.00	663489.00	625894.00	1165328.00	1001396.00	1687119.00	532718.00	858303.00	747978.00	1198545.00	562366.00	894554.00	1350225.00	1526312.00	618993.00	949714.00	1143994.00	777081.00	928920.00	607983.00	690852.00	1375956.00	662335.00	932079.00	1321477.00	2824099.00	1075160.00	2118543.00	729487.00	1280049.00	2100302.00	1718814.00	1167964.00	1283472.00	1643130.00	538426.00	883229.00	1322974.00	1446599.00	1510874.00	1082424.00	818640.00	1741887.00	1181944.00
2-hydroxyhippurate (salicylurate)		1386576.00	546743.00	732619.00	64386.00		175287.00		68441.00		81436.00	366541.00	43714.00	100714.00		260950.00		8219268.00	595122.00	804686.00	111326.00	202123.00	359565.00	67406.00	71042.00	78729312.00				134655.00		524032.00	328712.00	64131.00		545715.00		171393.00			67034.00	325380.00	133550.00		45481.00	90932.00	346800.00	1273799.00	206133.00			3013893.00	163766.00						390084.00	
2-hydroxyoctanoate	295753.00	505544.00	162124.00	497428.00	251533.00	197828.00	216862.00	483853.00	208265.00	185757.00	152512.00	199876.00	98413.00	349427.00	176424.00	156766.00	154140.00	177117.00	180204.00	144921.00	156824.00	250984.00	181389.00	197084.00	144764.00	250117.00	111932.00	284254.00	206880.00	511157.00	200000.00	206131.00	216826.00	144226.00	105448.00	186880.00	219052.00	225970.00	154719.00	142835.00	385883.00	419444.00	252114.00	459053.00	167123.00	279657.00	305952.00	649958.00	310219.00	143400.00	380995.00	210007.00	166080.00	311001.00	243056.00	272819.00	264764.00	251783.00	189304.00	288468.00
2-hydroxypalmitate	64348536.00	63289608.00	63406308.00	56560156.00	30569040.00	38243176.00	61862976.00	74904360.00	71261080.00	102235104.00	53920972.00	36125404.00	42690812.00	42043452.00	29854580.00	45861344.00	64015664.00	35022272.00	50907196.00	50781740.00	57659684.00	44809936.00	58975648.00	61839564.00	40588888.00	74925032.00	30319132.00	134686432.00	43884084.00	44828732.00	48007492.00	44013720.00	29093644.00	35806696.00	49697712.00	41258676.00	65091340.00	43968508.00	46571620.00	47514660.00	41571436.00	26286478.00	30184908.00	38927680.00	32242088.00	24178348.00	27659146.00	29597490.00	31389886.00	39442020.00	25816068.00	22934576.00	32291590.00	21540500.00	50254572.00	40001544.00	45379580.00	54560444.00	30796744.00	38832388.00
2-hydroxystearate	18390748.00	16545885.00	15174596.00	11451521.00	10130661.00	8948779.00	14793320.00	12543556.00	16894100.00	26528710.00	16613694.00	10116092.00	11355088.00	12349005.00	6982222.00	13350787.00	18162656.00	7662740.00	15805499.00	12694359.00	13303432.00	11997256.00	14402678.00	17233168.00	9305282.00	15372789.00	9939442.00	29710578.00	13431567.00	11361272.00	10971808.00	10283124.00	8123263.00	11776410.00	12877276.00	12153120.00	17222304.00	10785716.00	14514470.00	10380751.00	11012914.00	6989679.00	6685425.00	11423700.00	9421235.00	6817875.00	10777244.00	8792137.00	7051976.00	13825498.00	7726499.00	6066823.00	9020717.00	6216279.00	15803369.00	10312094.00	9343535.00	12697260.00	7506773.00	9939498.00
2-linoleoylglycerol (18:2)	12826168.00	9584317.00	6777693.00	4395167.00	6409225.00	7061715.00	9214744.00	6159550.00	10983041.00	20205892.00	6111405.00	5041305.00	9888579.00	5490736.00	8029237.00	6959546.00	9975096.00	5530253.00	6474321.00	11102725.00	7302285.00	6879400.00	8770439.00	10477236.00	8635877.00	13160315.00	7301843.00	20961220.00	9493065.00	6435426.00	4890926.00	5143029.00	7068401.00	10182265.00	8527491.00	10359958.00	8753448.00	12248154.00	6905110.00	11976865.00	12798936.00	14783533.00	9013352.00	14515009.00	6282956.00	11650034.00	7304631.00	11900508.00	7798061.00	12776284.00	16012363.00	11092432.00	6992027.00	10647460.00	13345694.00	10610493.00	11572913.00	9105419.00	6430461.00	14002965.00
2-methoxyacetaminophen glucuronide						924614.00																		576896.00		2974333.00	956048.00		141757.00																		607593.00	4208099.00			114006.00				25375.00	530608.00	139460.00			1703661.00
2-methoxyacetaminophen sulfate						1227103.00																		1147670.00		3448379.00	1192337.00		138160.00											16632.00							1732166.00	2693634.00			236629.00				83054.00	2072694.00	356563.00			1821920.00
2-methoxyresorcinol sulfate	26918.00														51124.00																			332770.00							80967.00	120395.00				41195.00	63123.00			177539.00			293432.00				62914.00			127164.00
2-methylcitrate/homocitrate	281152.00	354536.00	370598.00	356063.00	344068.00	410857.00	384192.00	444356.00	406902.00	321842.00	395637.00	157289.00	309912.00	337209.00	246739.00	275353.00	248014.00	267575.00	323722.00	396399.00	260284.00	282177.00	311373.00	351406.00	283342.00	506489.00	223378.00	379514.00	219580.00	318175.00	258377.00	203098.00	311045.00	211709.00	285520.00	209468.00	260005.00	298412.00	192058.00	439462.00	163380.00	230366.00	232357.00	226601.00	225610.00	215221.00	350258.00	305016.00	243834.00	189662.00	257885.00	269936.00	276378.00	221947.00	279370.00	233577.00	347629.00	368946.00	256339.00	495933.00
2-oleoylglycerol (18:1)	6268657.00	4839757.00	5047534.00	4590393.00	1841027.00	3288863.00	11056720.00	2642294.00	4351796.00	7714521.00	2769208.00	7420535.00	3874260.00	2828283.00	3160421.00	3657982.00	4236548.00	2726579.00	4646784.00	6288989.00	3032945.00	3864470.00	3366309.00	4776096.00	2764963.00	7005599.00	2497621.00	15461386.00	5268331.00	2526086.00	4664657.00	1510974.00	3800996.00	3688337.00	3038629.00	8730953.00	3834850.00	6227820.00	3505543.00	4713621.00	6957036.00	4472269.00	2312986.00	2461112.00	2863695.00	2251603.00	1370193.00	3175912.00	6333754.00	5352497.00	4893861.00	3864570.00	4552620.00	4016369.00	4312663.00	3977629.00	2983008.00	2027167.00	2037656.00	6682109.00
2-palmitoleoylglycerol (16:1)	1175355.00	902632.00	1306839.00	1267156.00		1300957.00	1088485.00		1240004.00	1679162.00		1008958.00	1489354.00	962019.00	1249241.00	1019145.00		654361.00	1110999.00	1545354.00	982380.00		1102366.00	1886681.00		1069720.00	985299.00	744646.00	1260229.00		1999437.00		1004524.00	1164410.00	795284.00	1453829.00	642948.00	2143022.00	968800.00	1795647.00	2039579.00	939459.00	555576.00	1205760.00	891813.00	599665.00	1070344.00	1280362.00	2088904.00	1149534.00	972771.00	1367192.00	2052192.00	1426898.00		1116637.00	1164931.00	665983.00	866036.00	1130340.00
2-palmitoylglycerol (16:0)	6090463.00	10078286.00	3639367.00	3680132.00	6682846.00	5779866.00	7890275.00	3748705.00	6868507.00	16248288.00	2847798.00	5278680.00	10535346.00	5584148.00	4084963.00	4669744.00	8039730.00	4752059.00	4766551.00	10616400.00	3792140.00	4957232.00	4805821.00	9452624.00	5294760.00	5674498.00	3133861.00	14677281.00	5944651.00	3816181.00	4735163.00	3409791.00	4442948.00	5460413.00	4972259.00	6991760.00	5479161.00	10967428.00	5075610.00	8403477.00	6936377.00	6412723.00	8496249.00	6599626.00	4761700.00	4579135.00	3912151.00	5786800.00	6141804.00	8486502.00	11565356.00	7185291.00	6234920.00	7392318.00	7439556.00	5766420.00	4652002.00	3480690.00	4209237.00	5971577.00
2-stearoyl-GPE (18:0)	1022890.00	609080.00	782766.00	445116.00	370288.00	663138.00	1007919.00	277189.00	1084359.00	920317.00	446959.00	447815.00	367851.00	568457.00	487309.00	551748.00	594010.00	267655.00	742979.00	867592.00	595412.00	486199.00	402182.00	465676.00	292594.00	848228.00	967253.00	707741.00	979588.00	349607.00	1188535.00	284866.00	431136.00	546966.00	321729.00	601028.00	787150.00	638119.00	994753.00	766599.00	965167.00	626221.00	293040.00	603836.00	612235.00	342602.00	1037078.00	412825.00	1844197.00	553342.00	326520.00	415852.00	486845.00	541192.00	644684.00	370953.00	581831.00	216977.00	646735.00	321414.00
21-hydroxypregnenolone disulfate	263040.00	345817.00	612824.00	543137.00	419364.00	306776.00	297622.00	765999.00	642809.00	475172.00	511392.00	598402.00	325141.00	437205.00	802400.00	535023.00	419807.00	289904.00	467302.00	723662.00	631804.00	837120.00	145507.00	358973.00	67573.00	168213.00	160974.00	521005.00	234476.00	598287.00	406532.00	1206933.00	198604.00	321206.00	485956.00	667123.00	475912.00	247796.00	399536.00	168337.00	461843.00	340898.00		634829.00	617354.00	292858.00	42309.00	148607.00	95287.00	242959.00	407326.00	1651536.00	222088.00	283173.00	680781.00	250584.00	124753.00	561914.00	307047.00	681228.00
3,7-dimethylurate					33312.00		29767.00	26064.00	11720.00				16477.00	41459.00	57351.00								16873.00											17388.00	40570.00		29111.00	25431.00	25412.00		48432.00	31513.00	55714.00	37735.00		75883.00	190002.00	58172.00	33151.00	94298.00	55940.00			32910.00	59726.00	23280.00	82468.00	83594.00		47343.00
3-(4-hydroxyphenyl)lactate	4616674.00	3227134.00	3606669.00	3323530.00	2911610.00	2076740.00	4288931.00	4153383.00	3344352.00	3805031.00	7766887.00	5644898.00	5917704.00	3449638.00	2927437.00	4311267.00	4663826.00	3996569.00	6648669.00	5834777.00	3641656.00	4691787.00	3065181.00	1756780.00	5844407.00	3194429.00	2130952.00	7287572.00	4977123.00	2808331.00	2663593.00	4397861.00	2914622.00	2070227.00	4512107.00	1656618.00	3923957.00	3012844.00	1969371.00	3627943.00	6235176.00	3139737.00	1432553.00	1071566.00	3176434.00	2446964.00	2481215.00	1886609.00	6138043.00	1228828.00	1929243.00	5041179.00	2025788.00	2269483.00	1642827.00	3236770.00	3115890.00	2986505.00	3180119.00	3151672.00
3-(N-acetyl-L-cystein-S-yl) acetaminophen						285043.00																		775400.00		277919.00	191875.00		155875.00																		455703.00	989604.00			86213.00					358431.00	103999.00			1354005.00
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF)	3360238.00	84268568.00	17884596.00	32250806.00	8846111.00	673816.00	10013178.00	15790582.00	5650081.00	4222082.00	5278612.00	65023460.00	4871721.00	1279668.00	487238.00	14640241.00	15898968.00	90205480.00	4917952.00	9627753.00	563609.00	2703483.00	2611432.00	414439.00	127468304.00	1756990.00	451473.00	4113297.00	46533360.00	52205992.00	6582415.00	729734.00	702251.00	971349.00	10826728.00	658037.00	16321263.00	36394156.00	1327054.00	10234140.00	3462330.00	1038725.00	25091076.00	867602.00	3830661.00	336789.00	649840.00	844779.00	4791132.00	2756897.00	1555672.00	675992.00	2324549.00	931051.00	5513211.00	817310.00	632953.00	2483041.00	7489200.00	3179697.00
3-hydroxydecanoate	2137186.00	1192277.00	2142871.00	1346201.00	3109001.00	3147652.00	2848502.00	6271643.00	1172233.00	1753808.00	4415319.00	961568.00	1072200.00	2911880.00	846980.00	3107779.00	1221046.00	1326023.00	1850468.00	3929564.00	1950294.00	2822580.00	1384418.00	1611401.00	1113169.00	3772546.00	696140.00	1407096.00	676958.00	1451111.00	1251311.00	1830107.00	1245861.00	862864.00	1137830.00	1574505.00	1182579.00	1235965.00	1441397.00	924156.00	1302620.00	360037.00	520641.00	666709.00	476384.00	373255.00	383833.00	688091.00	530889.00	709878.00	607827.00	368451.00	627264.00	366544.00	1874637.00	1552707.00	1398126.00	1668498.00	1275420.00	490743.00
3-hydroxyhexanoate	558982.00	389637.00	396865.00	353872.00	620990.00	785276.00	538628.00	1795709.00	351927.00	304267.00	720821.00	209540.00	302668.00	1364108.00	331556.00	385712.00	338466.00	390493.00	369425.00	515312.00	837337.00	470708.00	441540.00	306865.00	249648.00	1804500.00	269176.00	428240.00	145690.00	525078.00	259780.00	271723.00	272951.00	206794.00	408225.00	270867.00	291512.00	260543.00	332499.00	289961.00	213297.00	102280.00	155887.00	106791.00	97572.00	65102.00	148644.00	144973.00	143771.00	116468.00	183940.00	58609.00	121279.00	97328.00	253367.00	186607.00	218888.00	540932.00	202482.00	196045.00
3-hydroxyhippurate				18965.00	56413.00					130127.00										32070.00									43769.00					18566.00								40691.00	260119.00	268184.00	568293.00	302293.00		18990.00		615362.00	51992.00		1932646.00		343404.00	24637.00	389676.00	20364.00		264117.00
3-hydroxylaurate	1657842.00	1420974.00	2292629.00	1253297.00	2897908.00	2604621.00	4338336.00	5390958.00	1100640.00	2012266.00	4218211.00	989716.00	1466696.00	3244993.00	838538.00	2843156.00	1246917.00	1319857.00	2314093.00	3985423.00	1433406.00	1113638.00	1394266.00	2142987.00	1480826.00	2557984.00	899259.00	1384572.00	772103.00	1451876.00	1413164.00	1707561.00	1063195.00	669439.00	1259931.00	1382376.00	1222607.00	991095.00	1483502.00	1044530.00	1605233.00	454925.00	401128.00	598885.00	538532.00	442902.00	537107.00	660681.00	574049.00	694661.00	297767.00	202678.00	370442.00	266162.00	2031641.00	1764661.00	1281603.00	1464992.00	1505759.00	378190.00
3-hydroxymyristate	1470117.00	1812532.00	2253723.00	1268382.00	3325338.00	2654668.00	5972731.00	5386215.00	1139185.00	2561569.00	4288832.00	1286086.00	1334536.00	3491810.00	915588.00	3640482.00	1452465.00	1317937.00	2316761.00	4641252.00	1550197.00	1507693.00	1648243.00	1969820.00	1847431.00	2631102.00	736196.00	2322112.00	758650.00	1257613.00	1409297.00	2029733.00	876773.00	871170.00	1080958.00	1385642.00	1271575.00	1175280.00	1300240.00	1096112.00	1936689.00	521124.00	595129.00	999260.00	643216.00	395648.00	523401.00	775607.00	695878.00	799833.00	504025.00	464389.00	529350.00	498739.00	2051233.00	2295956.00	1359465.00	1186269.00	1526482.00	608002.00
3-hydroxyoctanoate	1130452.00	632410.00	894680.00	569559.00	1787255.00	1231742.00	993650.00	3180553.00	594304.00	675427.00	2032415.00	335965.00	562348.00	1879104.00	420015.00	921331.00	485183.00	654700.00	676074.00	1352190.00	1328648.00	1104052.00	660270.00	506878.00	478644.00	3077320.00	346928.00	698278.00	243878.00	947491.00	551196.00	843865.00	475478.00	295709.00	630403.00	596249.00	606706.00	471776.00	618171.00	430564.00	435737.00	203052.00	207776.00	246998.00	215047.00	221074.00	172332.00	342385.00	248012.00	311502.00	678463.00	144329.00	361880.00	159409.00	733451.00	459963.00	587496.00	1337002.00	459932.00	242799.00
3-hydroxypyridine sulfate	60431.00		358153.00	573729.00	910188.00		161710.00	171106.00	52979.00	491704.00	40852.00	93524.00						128132.00	29813.00	328724.00	140334.00	28896.00							91684.00		561187.00			107301.00	467947.00			103218.00	473558.00		769483.00	52299.00	36756.00	201191.00	91300.00	70411.00	3921791.00	1276985.00	99745.00	68461.00	208365.00	52606.00	1213204.00	550156.00	1846542.00	21375.00	737962.00	46813.00		10725466.00
3-hydroxysebacate	394762.00	156275.00	192652.00	139651.00	553050.00	780024.00	111072.00	2239593.00	94936.00	142832.00	768000.00	71313.00		390216.00	109062.00	239443.00	154441.00	54610.00	84542.00	378077.00	814586.00	1213005.00	205440.00	125782.00	76359.00	2527693.00	133975.00	243666.00	36831.00	129334.00	130894.00	166073.00	310977.00	59735.00	131981.00	157743.00	65337.00	88422.00	301627.00	57393.00	74852.00		44820.00	46504.00			56776.00	48068.00			62841.00		84745.00		149506.00	61112.00	118545.00	160879.00		
3-indoxyl sulfate	5991186.00	11743178.00	5884123.00	6544573.00	20779768.00	6363021.00	3010494.00	7146708.00	997632.00	5668491.00	3294332.00	12730069.00	3885707.00	9799063.00	10783589.00	2805037.00	1103599.00	2133739.00	10395425.00	6779344.00	641098.00	5011157.00	7546147.00	7109976.00	9099668.00	3831940.00	3150098.00	4357359.00	13680489.00	17483692.00	9124241.00	3492335.00	13905768.00	5709555.00	4041264.00	3379373.00	5041603.00	2578313.00	5374801.00	2923550.00	19941746.00	21155846.00	13010748.00	15556830.00	4126797.00	36164192.00		42532232.00	45155104.00	25009726.00	17207876.00	16502539.00	4919167.00	17613336.00	19454340.00	12239574.00	30222958.00	9435897.00	22148572.00	7292392.00
3-methoxycatechol sulfate (2)	1038806.00	767413.00		40268.00	1099200.00					345561.00					372508.00				220554.00												39605.00			886026.00							1429404.00	290494.00	195449.00	162498.00	252450.00	830501.00	1143449.00	34346.00	106741.00	241452.00	230128.00		707562.00	353682.00	225898.00		372543.00	76661.00	96661.00	665742.00
3-methyl catechol sulfate (1)			64585.00	364055.00	351424.00		31340.00	24550.00		124907.00	37562.00	82927.00			54378.00					153531.00								81382.00			624089.00				58868.00				158423.00		397667.00	45117.00	94235.00	382581.00	308628.00	107793.00	2629090.00	320029.00	37734.00	38840.00	888646.00	57155.00	1414116.00	902030.00	1199296.00		825720.00		103793.00	3858907.00
3-methyl-2-oxobutyrate	5579004.00	5773254.00	4336904.00	3018580.00	3439695.00	4566460.00	5842025.00	6869948.00	5086265.00	6207124.00	7997114.00	5468697.00	7532263.00	7382065.00	3565125.00	5011158.00	5897107.00	3862545.00	5798215.00	6096609.00	3908716.00	6263351.00	4175267.00	4968729.00	3857800.00	4938876.00	4698149.00	11475448.00	3101397.00	3952067.00	4674175.00	5644948.00	2896863.00	1941339.00	4788024.00	3024486.00	5409046.00	3151062.00	4998829.00	5092981.00	5101347.00	2919123.00	3844614.00	3938307.00	2679823.00	1851986.00	2715090.00	2579624.00	4238056.00	1884677.00	2009155.00	2169274.00	2488135.00	1734253.00	3510764.00	3648845.00	3196892.00	3523693.00	2971733.00	3356619.00
3-methyl-2-oxovalerate	13660456.00	16669948.00	13538581.00	7376678.00	13537919.00	16575496.00	15196246.00	22126940.00	17506694.00	19019528.00	34656984.00	19172224.00	25253460.00	27565260.00	13532487.00	20235704.00	25970028.00	12455741.00	19254058.00	17465728.00	15871687.00	28065840.00	16448458.00	16830380.00	12333332.00	12003229.00	14246470.00	33391904.00	13776123.00	18217264.00	13561897.00	17881724.00	8698067.00	4575702.00	18244948.00	17939964.00	23637080.00	10497522.00	13415671.00	15517243.00	13516798.00	11383624.00	12213092.00	14831097.00	10547155.00	6562442.00	8475157.00	9883979.00	17637500.00	6795897.00	9448608.00	11473690.00	14285734.00	6041098.00	9762507.00	13598376.00	17465976.00	12071410.00	14197926.00	11283903.00
3-methylhistidine	532342.00	633143.00	399992.00	422315.00	1921762.00	574820.00	683058.00	1590008.00	1250466.00	2499502.00	1587435.00	3502425.00	9762907.00	301348.00	959711.00	437085.00	2879023.00	2667614.00	776653.00	246724.00	433186.00	1698806.00	560296.00	997974.00	2172320.00	1637871.00	462745.00	706827.00	576089.00	6019400.00	2092315.00	1680899.00	2694621.00	1685538.00	3381301.00	192810.00	1285779.00	3834458.00	1571975.00	3387769.00	817666.00	979034.00	356434.00	4051940.00	9954888.00	620481.00	427025.00	5802107.00	1659736.00	5869336.00	469117.00	4202850.00	355998.00	2941684.00	3226694.00	5655297.00	468813.00	215525.00	1633823.00	4971865.00
3-methylxanthine	303831.00	626229.00	622361.00		972639.00	165806.00	1279103.00	1267928.00	341897.00	488295.00	412740.00	1505896.00	455692.00	403431.00	917524.00	121653.00	207390.00	403735.00	752816.00	416218.00	179358.00	119536.00	373658.00	287025.00	127895.00	1720926.00		150749.00	283227.00			392961.00	118781.00	413135.00	796021.00	84251.00	482944.00	1565781.00	1810336.00		1193263.00	287651.00	1601294.00	354947.00		1565707.00	2585667.00	2094918.00	532397.00	1326457.00	902395.00	198532.00	526496.00	686725.00	2002878.00	329085.00	1203607.00	1336757.00	95260.00	890840.00
3-phenylpropionate (hydrocinnamate)	64151.00				246619.00	65325.00	30829.00								44975.00	58931.00																82445.00										28465.00	291154.00	454007.00	35121.00	20750.00			61017.00	49478.00	68766.00						33631.00			
3b-hydroxy-5-cholenoic acid	48212.00	96785.00	129504.00		41679.00	27489.00		32437.00			66522.00	42185.00	121481.00	195264.00		32464.00	42663.00	39217.00	96768.00	32787.00			56704.00	110981.00	47025.00					31491.00		44442.00			36282.00		64494.00	27590.00						55250.00	44213.00		20395.00	30786.00		32829.00	67920.00		41039.00			54248.00	36509.00			
4-acetamidobutanoate	115050.00	133707.00	113194.00	160322.00	250421.00	134318.00	172503.00	196893.00	129395.00	155648.00	151481.00	111766.00	111870.00	136289.00	85072.00	61654.00	125093.00	108984.00	160693.00	171989.00	89638.00	107974.00	188463.00	112089.00	103014.00	158455.00	92728.00	128880.00	125110.00	88050.00	121338.00	66304.00	167433.00	84016.00	92512.00	98227.00	95645.00	108849.00	136282.00	173891.00	94336.00	90546.00	114112.00	97046.00	44780.00	49899.00	140236.00	101030.00	96183.00	96965.00	60213.00	108226.00	79586.00	95643.00	107468.00	70671.00	126569.00	161355.00	109801.00	103142.00
4-acetamidophenol						1356124.00												18887.00						4121024.00		11082893.00	1481576.00		272869.00	36493.00					62715.00					47400.00							3453570.00	13582263.00			476932.00				127846.00	3730363.00	474828.00			9835628.00
4-acetamidophenylglucuronide						7000499.00												161056.00					78177.00	7271985.00		33716672.00	5870997.00		3592707.00	73658.00					169369.00					69361.00			93375.00		25386.00		16253164.00	66945296.00			1452008.00				386755.00	4865066.00	1687782.00			41376596.00
4-acetaminophen sulfate					74208.00	6929319.00												352966.00					215291.00	11094227.00		32776304.00	5836743.00		2947495.00	133651.00	36108.00				558136.00					546144.00			150210.00		106406.00		28704008.00	43291844.00			2207612.00				1453991.00	9636638.00	3907229.00	45728.00		32130264.00
4-allylphenol sulfate	271250.00	220802.00	752666.00	307654.00	888866.00	122523.00	967861.00	456403.00	839960.00	1092646.00	391758.00	2628525.00	1038178.00	59976.00	70225.00	507437.00	1032599.00	476037.00	260478.00	11784618.00	66158.00	225435.00	178133.00	173505.00	176543.00	46244.00	41872.00	447541.00	740720.00	886452.00	248464.00	841543.00	519983.00	1003320.00	430247.00	167955.00	243089.00	790018.00	536761.00	128332.00	458810.00	67675.00	310632.00	657034.00	345531.00	76616.00	369290.00	159539.00	240082.00	52344.00	425879.00	153237.00	365578.00	725881.00	147946.00	140749.00	589822.00	403609.00	155856.00	112317.00
4-androsten-3alpha,17alpha-diol monosulfate (2)	62813.00	166206.00	112623.00	25187.00	65731.00	30483.00	54322.00	67435.00	135091.00	47237.00	213832.00	104714.00	150035.00	72821.00	325476.00	236966.00	105024.00	58704.00	122995.00	74280.00	130224.00	87692.00	72293.00	186078.00				254988.00	77349.00	91411.00	168334.00	316943.00	28899.00	35864.00	176810.00	188336.00	302384.00	31236.00	294914.00		109919.00	57064.00		201664.00	136719.00	144661.00		37088.00	55518.00	33523.00	183295.00	270070.00	17556.00	25191.00	141229.00	120846.00	39624.00	144208.00	90721.00	344954.00
4-androsten-3alpha,17alpha-diol monosulfate (3)	337265.00	523645.00	270690.00	266061.00	1210682.00	335487.00	753691.00	419198.00	1501465.00	701106.00	1385894.00	916194.00	689156.00	255945.00	1356247.00	1553206.00	1461037.00	1223046.00	654844.00	1478301.00	145895.00	595922.00	311680.00	1531504.00	2165899.00	200803.00	205137.00	3059674.00	1156753.00	1328331.00	246067.00	1973296.00	1631092.00	627418.00	1483878.00	702160.00	674238.00	234105.00	444365.00	908246.00	624300.00	443834.00		800762.00	636682.00	148436.00	282494.00	251068.00	229354.00	598786.00	1592526.00	2850221.00	333572.00	303030.00	869883.00	759281.00	112859.00	3838041.00	186156.00	1486060.00
4-androsten-3beta,17beta-diol disulfate (1)	5487287.00	3547591.00	10772936.00	31590232.00	24348256.00	3411928.00	18824470.00	28390516.00	13071955.00	22822912.00	14937300.00	38607184.00	10037599.00	5375541.00	33395408.00	13749316.00	12266919.00	19482308.00	7695201.00	28429750.00	6684400.00	5616470.00	2501581.00	11095713.00	2199027.00	2495087.00	2637936.00	22257748.00	10703065.00	12581527.00	16600270.00	19415760.00	29741660.00	4158010.00	9475423.00	5944085.00	12456136.00	11843672.00	10989009.00	7513210.00	13739254.00	9961430.00	2344559.00	13953239.00	5592263.00	7091705.00	5511757.00	6852668.00	2311850.00	6069998.00	17165430.00	90662072.00	27134106.00	5185911.00	14353845.00	11179599.00	4478392.00	25475478.00	8945314.00	24663088.00
4-androsten-3beta,17beta-diol disulfate (2)	2112564.00	2569864.00	5273294.00	3387855.00	4016625.00	1477786.00	3299154.00	5659122.00	5473635.00	3032060.00	7640126.00	5990368.00	5498337.00	4108874.00	7555046.00	8471193.00	4970203.00	3304892.00	4138431.00	7938011.00	5623824.00	3052069.00	2238037.00	3076415.00	1116199.00	883810.00	908791.00	7518653.00	3103647.00	4068640.00	6945122.00	9734470.00	4511969.00	2652961.00	5698255.00	3913349.00	7489815.00	2032029.00	4652420.00	1684892.00	4104679.00	2486156.00	196650.00	4881998.00	3959173.00	3776419.00	357492.00	1272688.00	983253.00	1624825.00	4411195.00	12931819.00	2403974.00	934718.00	5190816.00	2247699.00	1297263.00	6578732.00	3221646.00	5327356.00
4-androsten-3beta,17beta-diol monosulfate (1)	367392.00	1432415.00	522352.00	766677.00	1452474.00	372992.00	1710323.00	1439647.00	2305426.00	838252.00	1840579.00	2083405.00	1074764.00	714296.00	3257584.00	1436940.00	2439461.00	952965.00	706464.00	1446985.00	528464.00	615294.00	99718.00	1478415.00	109201.00	373506.00	254682.00	1634484.00	555394.00	982183.00	1715096.00	3718436.00	770978.00	297862.00	1848239.00	659976.00	1625194.00	369404.00	2689127.00	169878.00	1001049.00	721745.00	78456.00	1724509.00	896736.00	1205714.00	445265.00	919674.00	427716.00	577613.00	1762933.00	4229172.00	1097170.00	301215.00	1344352.00	3763733.00	177854.00	1483903.00	866294.00	3631579.00
4-androsten-3beta,17beta-diol monosulfate (2)	90644.00	96444.00	295249.00	178174.00	166384.00	108785.00	241606.00	281461.00	321381.00	193502.00	208450.00	457073.00	166724.00	93114.00	481466.00	241972.00	131226.00	218668.00	255233.00	204582.00	185515.00	196315.00	37504.00	184379.00	22528.00	42186.00	37271.00	172241.00	127722.00	180056.00	235597.00	436739.00	76606.00	82627.00	88555.00	272344.00	445369.00	451571.00	260857.00	53942.00	477991.00	159845.00		397103.00	121186.00	295472.00	35151.00	112792.00	104639.00	104808.00	144297.00	898971.00	571510.00	172443.00	352517.00	327865.00	70852.00	80216.00	127207.00	355257.00
4-ethylphenylsulfate	78019.00	44393.00	52404.00	851968.00	497424.00	127989.00	198951.00	49334.00	26658.00	105721.00	82630.00	228127.00	35311.00		91491.00	46390.00	152354.00	49872.00	88304.00	278943.00		45470.00	80662.00	67556.00	105049.00			66832.00	220014.00	129944.00	523977.00		77729.00	20407.00		20375.00	1929515.00	75389.00	144349.00	648108.00	134980.00	74351.00	147336.00	1468131.00	268429.00	689732.00	1048672.00	99445.00	349676.00	44886.00	453392.00	638201.00	705921.00	815987.00	345718.00	48620.00	1017181.00	228896.00	46440.00	554019.00
4-hydroxychlorothalonil	2504894.00	3253918.00	7576536.00	1788518.00	1522387.00	6691795.00	5799894.00	3813659.00	3349196.00	2396216.00	5217561.00	3591347.00	4540959.00	1760717.00	1564374.00	4938374.00	9832005.00	1850978.00	3710641.00	3018681.00	1090977.00	681030.00	532343.00	1270354.00	1061290.00	1540564.00	682067.00	1405711.00	2846486.00	532570.00	3414772.00	1084880.00	408779.00	664450.00	3653759.00	313187.00	2579232.00	1677988.00	508892.00	3315100.00	1169847.00	3468208.00	4217702.00	205269.00	2586108.00	2165996.00	6177240.00	1144532.00	2333373.00	1688239.00	1228252.00	784238.00	3091945.00	706772.00	703565.00	2134987.00	1532194.00	954183.00	823355.00	1985868.00
4-hydroxyhippurate	2240219.00	133345.00	152746.00	394953.00	397342.00	75800.00	200404.00	194694.00	1042345.00	96055.00	137823.00	281670.00	163678.00	576752.00	73438.00	73543.00	306320.00	199684.00	150353.00	40133.00	657834.00	2438379.00	37367.00	370489.00	1446807.00	517769.00	36635.00		718718.00	36708.00	33708.00	215207.00	1116153.00	1378086.00	60634.00	517783.00	42592.00	1300879.00		778042.00	220730.00	301742.00	421321.00	89697.00	202455.00	254852.00	242745.00	282075.00	598457.00	920840.00	127407.00	208717.00	274052.00	63257.00	496947.00	377717.00	541341.00	108432.00	75517.00	404972.00
4-hydroxyphenylacetate		70171.00			41594.00									131893.00					83159.00									92349.00	185288.00				342164.00		28261.00							118484.00				105820.00		1411742.00	264573.00	179130.00		66436.00		167230.00		184776.00	97121.00		436587.00	
4-hydroxyphenylpyruvate	44670.00	72467.00	67227.00	40840.00	30227.00	103658.00	80628.00	74142.00	83096.00	82833.00	115116.00	109016.00	97947.00	39202.00	97175.00	75880.00	104829.00	80834.00	65782.00	51722.00	36101.00	105572.00	55300.00	53287.00	107684.00		35171.00	59287.00	30431.00	56641.00	38120.00	67817.00	45639.00	30285.00	77318.00	85037.00	101982.00	42423.00	60973.00	81893.00	127260.00	93377.00	63375.00	91485.00	65654.00	49375.00	44710.00	33566.00	163621.00	39924.00	62524.00	52374.00	83851.00	70782.00	46802.00	80648.00	101526.00	77674.00	61486.00	57806.00
4-methyl-2-oxopentanoate	31847114.00	29485808.00	24757556.00	17859702.00	22340460.00	31236978.00	26682900.00	48313232.00	29505384.00	31881240.00	61248484.00	38929612.00	46488216.00	49876928.00	20551176.00	36132592.00	51287052.00	24233000.00	30872814.00	33390438.00	20621750.00	44837544.00	26079526.00	25941776.00	22667288.00	19174804.00	26220390.00	77354256.00	24133726.00	29055324.00	21437720.00	40313052.00	14177921.00	9525184.00	36508504.00	22149212.00	44255600.00	20580360.00	25096428.00	28391888.00	23516884.00	17634024.00	20232156.00	23810152.00	18814340.00	11754045.00	12232656.00	11369370.00	40608908.00	10181585.00	13093373.00	13998481.00	25527500.00	10225414.00	17470572.00	18540124.00	28332096.00	18409118.00	23172072.00	21420740.00
4-methylcatechol sulfate	1830682.00	78633.00	108351.00	553557.00	4538391.00	674137.00	43981.00	287310.00		343007.00	261007.00	53601.00	119647.00	123140.00	27635.00	25300.00			414542.00	52078.00		47611.00	2367068.00	1456403.00	661870.00				1902109.00	344880.00	493560.00				25798.00		99393.00	50599.00			327696.00	7581537.00	3865533.00	5229519.00	4674875.00	7572016.00	513974.00	95587.00	7272962.00	15449933.00	2054338.00	36684.00	750948.00	318843.00	6446612.00	8770885.00	5398139.00	1036146.00	75656.00	1911615.00
4-vinylphenol sulfate	953387.00	1168152.00	187878.00	1815927.00	1688012.00	168104.00	559731.00	373539.00	146741.00	401386.00	828018.00	4278010.00	174117.00	107449.00	1496220.00	108728.00	1997366.00	487071.00	2869520.00	4153228.00	56086.00	4563477.00	132079.00	342518.00	95943.00	71670.00		467620.00	953284.00	1308141.00	3217692.00	313862.00	932622.00	329698.00	275603.00	1659278.00	215643.00	600755.00	2271694.00	1341417.00	6908630.00	694715.00	15739335.00	2145294.00	626759.00	628101.00	5783931.00	258344.00	2519085.00	286484.00	2056374.00	1216615.00	3684350.00	4552336.00	5860457.00	2419265.00	7354905.00	3290610.00	228827.00	1129590.00
5,6-dihydrothymine	36726.00	47638.00	40463.00	44615.00	26837.00	55868.00	61034.00	73684.00	55008.00	71884.00	45456.00	37856.00	50655.00	48556.00	40913.00	33959.00	49723.00	39995.00	50840.00	57429.00	41700.00	47615.00	45772.00	50396.00	34222.00	53343.00		38973.00	34773.00	38867.00	24950.00	37671.00	33583.00	42699.00	42386.00	41707.00	59150.00	37537.00	38316.00	42248.00	34635.00	20234.00		44140.00	27080.00	19426.00	21216.00	26693.00	27208.00		21323.00	25803.00			31152.00	31181.00	26948.00	26147.00	28920.00	30256.00
5-bromotryptophan	344521.00	519230.00	488122.00	259951.00	202936.00	637933.00	349761.00	342538.00	546189.00	454122.00	542995.00	512287.00	421825.00	351200.00	556257.00	604181.00	723441.00	469679.00	594485.00	321325.00	287791.00	516093.00	604730.00	753575.00	474407.00	251358.00	366009.00	474183.00	358313.00	490108.00	429548.00	556688.00	365079.00	262426.00	317829.00	563245.00	660285.00	359498.00	731808.00	333434.00	250992.00	280777.00	183435.00	483645.00	427053.00	277538.00	306947.00	354436.00	161263.00	286441.00	364256.00	484178.00	216501.00	272435.00	416140.00	258792.00	374994.00	327579.00	248815.00	292005.00
5-dodecenoate (12:1n7)	5758802.00	8861419.00	10515876.00	2543470.00	4095354.00	16062915.00	12675410.00	24666766.00	5961180.00	6449118.00	11466193.00	3124752.00	5840333.00	13855527.00	13082873.00	7209370.00	2806371.00	4271377.00	9099415.00	7861024.00	7360673.00	5791648.00	5740364.00	13976590.00	4603769.00	9179286.00	3502144.00	6090632.00	2335714.00	3587051.00	6438675.00	5056633.00	6129357.00	3115212.00	4187846.00	5937350.00	4711705.00	6113472.00	4472606.00	6266912.00	5997009.00	1065319.00	1753510.00	3435844.00	1583653.00	651519.00	2383817.00	3338480.00	2018932.00	2792264.00	982563.00	1117567.00	1138768.00	1018873.00	3728923.00	5290823.00	4965055.00	6882197.00	2448851.00	2424501.00
5-hydroxyhexanoate	75436.00	45615.00	16515.00	45897.00	85308.00	77096.00	48492.00	175826.00	44727.00		58057.00	35369.00	43735.00	73029.00	45286.00	34398.00	34062.00		62189.00		138706.00	44589.00	71019.00	74810.00		255794.00	56137.00	66814.00	28798.00	71669.00	53192.00	30318.00	49378.00			39091.00	38894.00	26574.00	63904.00		39620.00	29166.00	30372.00	78771.00			52886.00	28925.00	58519.00			67049.00			25156.00		23502.00	40167.00	28815.00	47448.00
5-methyluridine (ribothymidine)	227029.00	232775.00	175917.00	236014.00	154436.00	246838.00	207862.00	265910.00	193850.00	238427.00	266380.00	228012.00	218251.00	275910.00	193304.00	195930.00	255732.00	156275.00	192765.00	269707.00	210104.00	334729.00	249921.00	201678.00	264949.00	218728.00	153805.00	323539.00	183768.00	266293.00	158340.00	169495.00	184183.00	179783.00	159325.00	185723.00	202738.00	178645.00	255598.00	232738.00	201955.00	210906.00	190003.00	180881.00	164545.00	131593.00	168461.00	148532.00	178351.00	117446.00	134127.00	187739.00	100048.00	140309.00	190995.00	109354.00	208833.00	154826.00	226019.00	165983.00
5-oxoproline	13599079.00	25046558.00	15184387.00	17534174.00	11436068.00	23896294.00	21530832.00	26861948.00	19839588.00	22662316.00	29158664.00	18426184.00	21613168.00	32744746.00	15033829.00	20639364.00	18706838.00	16493339.00	23691528.00	23396160.00	28187832.00	20881820.00	21969290.00	19688752.00	20147632.00	23038452.00	30201648.00	25097268.00	17289284.00	19110548.00	14574922.00	31343846.00	12477795.00	12906784.00	15693179.00	25286240.00	17866248.00	19819002.00	25772852.00	24737214.00	13310283.00	17647882.00	14534318.00	13171745.00	13187909.00	13760023.00	16549922.00	14645210.00	16432932.00	9598173.00	15847291.00	14693662.00	15993001.00	13386889.00	16212820.00	13861228.00	31102046.00	13451035.00	13137009.00	22216768.00
5alpha-androstan-3alpha,17beta-diol disulfate	31268.00		96362.00	34025.00	155997.00		85312.00	128382.00	110037.00	69669.00	1111988.00	118042.00	114140.00	37485.00	138797.00	1550334.00	281934.00	101399.00	53083.00	428228.00			428235.00		88824.00			434229.00	246469.00	132306.00	299066.00	1015914.00	782258.00	19377.00	237885.00	21958.00	488349.00	53769.00	113732.00	76750.00	33249.00	62434.00		31086.00	199008.00	28382.00			26849.00		427861.00	958133.00	59040.00	27463.00	54425.00	24020.00	39480.00	483824.00	69769.00	338663.00
5alpha-androstan-3alpha,17beta-diol monosulfate (1)	66471.00	133978.00	54171.00		186013.00	20434.00	450056.00	158177.00	584995.00	184828.00	236919.00	407670.00	120497.00	44336.00	272385.00	700542.00	414924.00	306197.00	232815.00	336598.00		41318.00	37584.00	379075.00	281638.00	50918.00	20853.00	497384.00	301391.00	238239.00	29827.00	433915.00	262946.00	91432.00	143821.00	145452.00	78768.00	42551.00	255938.00		151064.00	106357.00		230382.00	39738.00	38700.00	58625.00	87534.00	202813.00	56729.00	414844.00	356332.00	141269.00	133358.00	294773.00	403868.00		171167.00	35947.00	536235.00
5alpha-androstan-3alpha,17beta-diol monosulfate (2)			266961.00		204961.00						3533011.00	388108.00	185545.00			4935594.00	574887.00			579154.00			1051924.00					628707.00	408915.00		1435143.00	3456154.00	863055.00		1228702.00		2995124.00		484262.00			165936.00			902003.00						1046095.00	1073897.00					142571.00	264560.00	207850.00	2478482.00
5alpha-androstan-3beta,17alpha-diol disulfate	251572.00	45457.00	176871.00	99198.00	165646.00		83514.00	98730.00	247044.00	133920.00	177603.00	252432.00	237452.00	41890.00	71101.00	591659.00	361230.00	179926.00	194457.00	339090.00	41026.00	27605.00	63169.00	62225.00	151185.00			227078.00	549467.00	233288.00	86983.00	244084.00	103553.00	62079.00	49441.00	105407.00	98654.00	24161.00	112435.00	30808.00	89616.00	66022.00		67585.00	91083.00	28753.00			41155.00	15407.00	99136.00	278555.00	20517.00	35391.00	165307.00	21245.00		83866.00	48610.00	111697.00
5alpha-androstan-3beta,17beta-diol disulfate	1013027.00	456433.00	1837060.00	711843.00	3510860.00	390990.00	2075591.00	3328713.00	1834328.00	2963149.00	5614506.00	6358282.00	1458537.00	555004.00	1671516.00	13284666.00	3013293.00	3578744.00	1989757.00	5990044.00	1038520.00	564635.00	3109636.00	975955.00	2482123.00	291100.00	99564.00	4432517.00	3253747.00	3587086.00		4899780.00	3903946.00	760773.00	1108290.00	831277.00	4236424.00	1138827.00	2685927.00	982535.00	1710300.00	2411336.00	164124.00	741888.00	1098135.00	667170.00	254411.00	235770.00	1050051.00	406363.00	2337496.00	16138342.00	2545223.00	1766918.00	1242871.00	797674.00	421040.00	1798994.00	949128.00	3953586.00
5alpha-androstan-3beta,17beta-diol monosulfate (2)	32294.00	54141.00	24059.00		166485.00		110701.00	88279.00	240721.00	111685.00	100647.00	234471.00	61259.00		77644.00	288702.00	229713.00	123084.00	82940.00	147096.00			19712.00	93753.00	71863.00	16635.00		112416.00	118008.00	155976.00	36592.00	149540.00	57392.00	22167.00	47202.00	44237.00	59724.00	14492.00	133700.00		70270.00	59153.00		47377.00		28187.00		21505.00	89731.00	17817.00	132101.00	316435.00	70295.00	55441.00	84359.00	127742.00		38285.00	24873.00	252273.00
5alpha-pregnan-3(alpha or beta),20beta-diol disulfate			93029.00	28427.00			32384.00	101859.00	171184.00		17047.00	19954.00		19729.00	116727.00	206764.00	54929.00	12528.00		112467.00	286111.00	1253947.00		546013.00			53654.00	149667.00	43128.00	15149.00		191861.00		2297801.00		79082.00	65880.00	27684.00	20101.00		22625.00			43459.00	86978.00		245938.00	318140.00		466857.00		142579.00	43580.00	534221.00	76441.00	33968.00		51597.00		54626.00
5alpha-pregnan-3beta,20alpha-diol disulfate	320392.00	242345.00	589693.00	866191.00	610121.00	235851.00	289450.00	703797.00	1106449.00	588314.00	303332.00	366923.00	398449.00	358150.00	674971.00	1364809.00	405955.00	247695.00	217688.00	603985.00	2091443.00	6851181.00	199892.00	1733412.00	182105.00	34430.00	136033.00	298450.00	410463.00	640401.00	342559.00	1134456.00	61995.00	9209491.00	219904.00	805523.00	798384.00	245995.00	203999.00	104910.00	485816.00	311258.00	141302.00	481024.00	612133.00	135432.00	537332.00	2737558.00	138316.00	4243500.00	418166.00	2498913.00	290921.00	4717761.00	643353.00	305931.00	428235.00	387357.00	253073.00	325344.00
5alpha-pregnan-3beta,20alpha-diol monosulfate (2)		111863.00	144923.00	67860.00	129078.00	101168.00	57379.00	67788.00	360428.00	135908.00	85677.00	87944.00	85008.00		104150.00	471306.00	87926.00	20341.00	30874.00	54905.00	798558.00	3074271.00		1106477.00						101231.00	99343.00	430033.00		2709802.00	51810.00	141766.00	345405.00	38810.00	122789.00		94755.00	107335.00		157725.00	294434.00	95114.00	261730.00	2102532.00	61364.00	1297078.00		237778.00	77699.00	1887760.00	197933.00	318814.00	170795.00		139495.00	205668.00
5alpha-pregnan-3beta,20beta-diol monosulfate (1)	37397.00	57088.00	120118.00	42674.00	36051.00	44305.00	72140.00	97241.00	251148.00	55327.00	38826.00	44398.00	36413.00	48790.00	120356.00	354108.00	55753.00			125960.00	334123.00	3343505.00		1345174.00			48627.00	138697.00	59029.00		46170.00	401575.00		2657512.00	57041.00	131669.00	202791.00	55982.00	85225.00	25150.00	83217.00			127108.00	189729.00	61903.00	488797.00	1012257.00	24595.00	937083.00	91033.00	98404.00	54226.00	599572.00	151461.00	238128.00	44169.00	75632.00		139667.00
6-hydroxyindole sulfate	201119.00	311574.00	181695.00	208092.00	711578.00	172759.00	95109.00	250078.00	32388.00	178828.00	105534.00	326975.00	127246.00	291656.00	292411.00	93842.00	36283.00	56379.00	293899.00	210474.00	20752.00	171446.00	229371.00	171881.00	252241.00	142207.00	86406.00	138426.00	441232.00	557809.00	264187.00	131627.00	429658.00	198208.00	131249.00	97044.00	128030.00	100849.00	142809.00	86312.00	736281.00	910437.00	398438.00	519156.00	120179.00	1269217.00		1568010.00	1635294.00	878852.00	577085.00	388238.00	126475.00	622471.00	674444.00	442537.00	1303886.00	352633.00	771865.00	233212.00
6-oxopiperidine-2-carboxylic acid	110154.00	103019.00	117997.00	68734.00	113489.00	107683.00	138834.00	206274.00	138944.00	134861.00	236000.00	96156.00	128282.00	194199.00	87820.00	138682.00	97817.00	77265.00	89938.00	133273.00	51808.00	189525.00	96379.00	83055.00	78167.00	114323.00	136595.00	226701.00	109088.00	114784.00	87457.00	92055.00	128948.00	65804.00	110779.00	78796.00	156798.00	79030.00	120729.00	135473.00	89950.00	147425.00	112777.00	89162.00	101569.00	96403.00	74283.00	63026.00	140194.00	108189.00	62995.00	71658.00	73675.00	77378.00	62312.00	122703.00	165588.00	95349.00	88979.00	105824.00
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)	2005605.00	3636528.00	2859287.00	2584211.00	1505085.00	1706540.00	3971659.00	3559323.00	4116034.00	2708396.00	2583621.00	2661690.00	3520768.00	1929689.00	1717951.00	3080132.00	3003024.00	2852333.00	3479619.00	2683413.00	2396536.00	1721802.00	2985798.00	3505300.00	2177655.00	2606743.00	949065.00	3110613.00	2155997.00	1595960.00	3594276.00	2649793.00	1579946.00	2361320.00	1889116.00	2367373.00	3627270.00	1640304.00	2166196.00	4207703.00	6714835.00	4745824.00	412376.00	1399990.00	1463558.00	2468093.00	3227857.00	9253276.00	4366002.00	1926239.00	2251437.00	3498072.00	1735728.00	6155865.00	2259102.00	6892875.00	2175133.00	1510648.00	6928431.00	2121148.00
7-methylurate	118232.00	229682.00	327104.00		721389.00		476237.00	510077.00	168217.00	160291.00	241655.00	286989.00	234394.00	113320.00	418274.00	74583.00	98807.00	152027.00	249492.00	172294.00	114763.00		315899.00	101762.00		515960.00		54015.00	208963.00		17605.00	243640.00	70891.00	221505.00	684495.00	18364.00	203960.00	264314.00	509549.00		1073802.00	238756.00	547946.00	279901.00	19286.00	756769.00	2204399.00	820064.00	111382.00	755970.00	667677.00	65841.00	202247.00	504829.00	884297.00	127018.00	1131175.00	931442.00	46272.00	500709.00
9,10-DiHOME	294361.00	142539.00	137091.00	4807893.00	117481.00	188820.00	127292.00	234278.00	91134.00	91859.00	97442.00	101637.00	126426.00	132139.00	86160.00	134031.00	93266.00	65667.00	115849.00	165573.00	1169603.00	4146020.00	93312.00	163669.00	105085.00	5071950.00	91058.00	220091.00	1844080.00	188573.00	66527.00	169248.00	1267699.00	1675296.00	161712.00	131762.00	138695.00	2171118.00	148712.00	226389.00	100327.00	128547.00	106089.00	368035.00	112641.00	129939.00	127070.00	149623.00	91474.00	130916.00	131063.00	114042.00	215437.00	129846.00	169653.00	134071.00	190096.00	122244.00	92719.00	114588.00
9-hydroxystearate	542143.00	2578188.00	1447935.00		202010.00	1713014.00	1566874.00	2733064.00	838418.00	1407021.00	1007009.00	681349.00	927463.00	1621553.00	824605.00	518900.00	593697.00	741723.00	1205244.00	627520.00	1675038.00	1159783.00	841360.00	1844184.00	738678.00	1362873.00	801506.00	1508384.00	852692.00	867047.00	1077731.00	1078218.00	1260898.00	787240.00	819312.00	761115.00	986843.00	1493614.00	542572.00	1775125.00	1200971.00	468405.00	824298.00	1625488.00	407057.00	490825.00	1172795.00	1005031.00	641382.00	414653.00	170949.00	471113.00	583085.00	280719.00	808242.00	952155.00	356309.00	918961.00		908484.00
acesulfame		5392088.00	766209.00		131831.00		905672.00				1516459.00	1095322.00			150182.00					2332557.00		48427.00	451398.00	1211583.00		35383.00	1141883.00				18837.00	157161.00			1551576.00		185816.00		35419.00			5024305.00	507069.00			10238752.00				2509711.00	1670553.00			3036312.00	12394319.00			369886.00		
acisoga	109272.00	62258.00	63407.00	37718.00	94901.00	53228.00	62322.00	34663.00	85573.00	50044.00	89337.00	80583.00	58346.00	68171.00	17038.00	59568.00	56235.00	67701.00	75522.00	69699.00	103158.00	126871.00	105740.00	18088.00	51401.00	39456.00	47988.00	55037.00	41436.00	102893.00	68485.00	45256.00	170643.00	90037.00	52819.00	34448.00	60994.00	33413.00	78850.00	34460.00		19063.00	22283.00	22484.00	25664.00		44114.00	53416.00	37418.00	33139.00	24860.00	43821.00		33031.00	39154.00	16407.00	67849.00	32673.00	44655.00	28468.00
aconitate [cis or trans]	5543649.00	4425934.00	6444732.00	6040985.00	5406548.00	4285042.00	4796999.00	7868401.00	4010071.00	4122928.00	5295392.00	2489502.00	3829065.00	5093888.00	2139774.00	3435948.00	4372757.00	3735155.00	4195596.00	5659071.00	4910010.00	4644115.00	4887849.00	2407584.00	2398106.00	5573798.00	2470432.00	5689322.00	2464123.00	3387104.00	3934816.00	4157370.00	3755917.00	3141060.00	3041920.00	3657749.00	2826596.00	3155771.00	3326606.00	2610705.00	4234192.00	3683663.00	2703626.00	3317960.00	2023227.00	2968795.00	2012974.00	3865340.00	2712754.00	2809533.00	2444083.00	2937466.00	2912717.00	2935527.00	3825006.00	2973867.00	2868533.00	4596853.00	2315827.00	2463204.00
adrenate (22:4n6)	42657636.00	57937752.00	64997268.00	24157916.00	29704106.00	52968576.00	126941304.00	119590320.00	45044496.00	120818848.00	86058968.00	34801472.00	29072944.00	69253408.00	27099308.00	100019504.00	36690068.00	16079504.00	106410808.00	39091496.00	32782818.00	36056020.00	31622926.00	83474672.00	26366714.00	43415048.00	45649504.00	82193376.00	22198830.00	20877196.00	54675124.00	31455896.00	25218348.00	15232710.00	25811828.00	21205046.00	28061644.00	24306080.00	30976300.00	38066548.00	37930636.00	9734544.00	14526200.00	26245784.00	14479731.00	14003262.00	21334306.00	12374035.00	24451020.00	14069264.00	13905292.00	14167998.00	17232698.00	17351124.00	31485024.00	38363096.00	25925618.00	18113316.00	16552866.00	13368277.00
alpha-hydroxycaproate	67780.00		20719.00			125839.00	46915.00		58230.00				48826.00			57359.00	59480.00			60566.00	88604.00	53341.00	65696.00	93255.00			27116.00	50231.00			56010.00	39781.00				44122.00	42527.00				74439.00	67858.00	43512.00	74013.00				94657.00	29384.00				69235.00	63598.00		70299.00				
alpha-hydroxyisocaproate	572317.00	268544.00	254990.00	258193.00	205455.00	210033.00	369640.00	602576.00	292327.00	295715.00	650431.00	453859.00	493044.00	513264.00	195705.00	537632.00	838850.00	314253.00	349865.00	511947.00	194356.00	709579.00	242319.00	213744.00	277646.00	350625.00	201019.00	868344.00	355865.00	312586.00	211921.00	526916.00	179083.00	194772.00	566901.00	225906.00	523290.00	281646.00	190431.00	207389.00	420138.00	176563.00	131679.00	100287.00	217549.00	162276.00	233792.00	229148.00	347313.00	91604.00	199439.00	180497.00	200390.00	142698.00	154886.00	298246.00	201261.00	225623.00	266875.00	315891.00
alpha-hydroxyisovalerate	5405465.00	1571187.00	2018882.00	2061620.00	1157777.00	2509482.00	2413467.00	4333424.00	1924228.00	2275419.00	3043138.00	3586392.00	3549143.00	4924986.00	1598239.00	3390503.00	3421664.00	2460829.00	2651993.00	10329588.00	2097741.00	2475844.00	1009969.00	1085531.00	2226020.00	3513794.00	2966125.00	5062759.00	1316380.00	1725608.00	2909131.00	3458708.00	1533307.00	1361986.00	3459967.00	785299.00	3362773.00	3772086.00	1817591.00	1364790.00	8405573.00	2622430.00	1095807.00	1163513.00	1773983.00	1277586.00	1057956.00	3233317.00	4433454.00	788369.00	1817056.00	8614427.00	1226976.00	3302592.00	1640159.00	2504345.00	1304536.00	2021154.00	1692264.00	1541668.00
alpha-ketobutyrate	416491.00	305951.00	364410.00	136002.00	222711.00	367273.00	466088.00	1021661.00	424745.00	245308.00	694666.00	331985.00	398211.00	648122.00	230541.00	209119.00	452631.00	192398.00	386737.00	221645.00	351887.00	515587.00	196306.00	270430.00	218021.00		257761.00	480151.00	199630.00	231093.00	252339.00	240760.00	157108.00	65434.00	438313.00	100594.00	248404.00	184810.00	333186.00	314861.00	279139.00	130656.00	262462.00		119153.00	44263.00		61579.00	296546.00	63995.00			185469.00	72066.00		150397.00	149543.00	182191.00		118513.00
andro steroid monosulfate (1)	44658.00	34895.00	219238.00	333465.00	78881.00	81060.00	76516.00	42647.00	109275.00	62168.00	126699.00	153562.00	130952.00	132973.00	494148.00	58731.00	120169.00	46009.00	78736.00	52550.00	307739.00	91943.00	59701.00	39926.00		24760.00		114904.00	36917.00	101238.00	395316.00	132534.00	89337.00	24079.00	42732.00	68689.00	221796.00	45826.00	161262.00	22886.00	68506.00	33987.00		163387.00	40675.00	100056.00		24035.00		45071.00	89811.00	160815.00	135681.00		122109.00	45756.00	61804.00	81079.00	155480.00	119354.00
androsterone sulfate	3458462.00	4470919.00	2822880.00	738085.00	7391615.00	3330971.00	8292522.00	5005536.00	18009966.00	7073809.00	10167892.00	11360598.00	4833190.00	3484468.00	12721039.00	19475382.00	15038133.00	12856005.00	10579996.00	13812116.00	981442.00	3311238.00	2317114.00	12737375.00	12022024.00	3074964.00	1419473.00	18597288.00	9196273.00	13193472.00	977878.00	15327363.00	8962167.00	5724199.00	5646036.00	9398064.00	2750331.00	3703176.00	5360720.00	1398378.00	5173986.00	3374636.00	277548.00	14466830.00	3201385.00	1315403.00	1879163.00	2168269.00	2747568.00	4295010.00	14298002.00	10770854.00	4976811.00	4426955.00	11160972.00	8646834.00	384668.00	7448477.00	1067955.00	13804279.00
arachidate (20:0)	17829388.00	11618051.00	8564482.00	16495826.00	11767825.00	8576071.00	13369590.00	17868208.00	10837029.00	19094564.00	18223556.00	12158929.00	9143677.00	13524409.00	7983027.00	11810793.00	13783245.00	8740778.00	10155947.00	17964434.00	10722730.00	34400224.00	10217017.00	16049904.00	13908159.00	39295980.00	16708097.00	23943882.00	11566363.00	17799400.00	8330645.00	14937419.00	12840225.00	10317931.00	14960593.00	11046162.00	10737181.00	11569536.00	22079036.00	14825221.00	13016740.00	12309668.00	15329231.00	13469887.00	8283184.00	6848348.00	8444359.00	7175644.00	7846842.00	8981477.00	8964248.00	6142520.00	7015569.00	6865182.00	14377664.00	11410329.00	11781496.00	11810235.00	7317449.00	9024802.00
arachidonate (20:4n6)	401411168.00	405580032.00	460443968.00	216888128.00	303996096.00	388057920.00	575015232.00	366960064.00	402367136.00	674125184.00	387740544.00	284866656.00	361989440.00	471015808.00	226184720.00	356568352.00	486794720.00	195274176.00	370936928.00	421031424.00	234077120.00	223695072.00	326796896.00	487350560.00	368922688.00	265635568.00	400363040.00	537315584.00	284643808.00	262092640.00	281829344.00	181912320.00	171283872.00	284813856.00	312860448.00	277355680.00	341954304.00	300504640.00	261306144.00	303641184.00	239983280.00	128135008.00	244826256.00	289379456.00	251248912.00	238067440.00	226845216.00	158734128.00	351539616.00	294680896.00	210882896.00	228990832.00	228164512.00	278762368.00	304808544.00	298925280.00	233201056.00	275830432.00	205815248.00	280096256.00
aspartate	1422166.00	1685305.00	1254918.00	2517890.00	1138046.00	1965551.00	1395583.00	3511034.00	1626729.00	1175340.00	1587811.00	2216528.00	1410117.00	3215007.00	1980904.00	2113258.00	1249531.00	1541812.00	2811793.00	1558906.00	2370835.00	855197.00	1419173.00	1567902.00	1231589.00	1343604.00	3387666.00	2214587.00	1189506.00	1493183.00	1608902.00	2646144.00	1725838.00	977710.00	1026894.00	2299479.00	1293897.00	1188455.00	1574533.00	1502755.00	1475979.00	2281773.00	1650284.00	1733105.00	1347891.00	1164700.00	2202617.00	1839740.00	1346906.00	2118164.00	1131737.00	1174726.00	999128.00	1432307.00	1801057.00	1438016.00	1608137.00	1206059.00	1270021.00	2831309.00
azelate (nonanedioate)	705452.00	276477.00	501430.00	303066.00	272776.00	423817.00	391758.00	1002693.00	327626.00	379895.00	1256123.00	247635.00	239082.00	1117307.00	279994.00	377894.00	554868.00	223604.00	256250.00	297043.00	783712.00	2042844.00	681205.00	439629.00	345138.00	826049.00	609200.00	1300591.00	211984.00	463786.00	324409.00	300746.00	286643.00	263247.00	988530.00	210262.00	337578.00	361125.00	612330.00	335938.00	250803.00	493378.00	284966.00	304995.00	185582.00	191511.00	258591.00	272851.00	345754.00	214677.00	275727.00	218169.00	240169.00	255551.00	304089.00	374213.00	293572.00	328889.00	247768.00	317862.00
benzoate	831201.00	1686684.00	865346.00	2246394.00	872904.00	2150306.00	1097580.00	1574908.00	1134000.00	1740250.00	651792.00	1159325.00	1093416.00	1245136.00	1340082.00	1307394.00	493511.00	1137211.00	645301.00	1740826.00	1124972.00	978582.00	1083974.00	2071241.00	1174563.00	2229582.00	1149765.00	1979210.00	1000400.00	1544118.00	1098377.00	1354209.00	684309.00	1318322.00	634811.00	1381806.00	1185110.00	1188199.00	649819.00	1202009.00	1187971.00	1332886.00	1292689.00	2229270.00	325537.00	1141614.00	1470747.00	511817.00	1248298.00	1181482.00	1057887.00	1167881.00	628041.00	1391287.00	1425734.00	1489451.00	1086063.00	1348030.00	1322791.00	1911234.00
beta-hydroxyisovalerate	436641.00	414114.00	462439.00	393334.00	816398.00	326894.00	546492.00	1027737.00	825668.00	708528.00	887048.00	494717.00	597775.00	851542.00	414729.00	518895.00	596577.00	495185.00	524243.00	577206.00	234972.00	948523.00	328359.00	415854.00	402848.00	1182507.00	316780.00	935912.00	345953.00	564643.00	392783.00	420675.00	294634.00	367077.00	390591.00	217813.00	355999.00	359302.00	450014.00	625338.00	423726.00	376234.00	242817.00	24561932.00	321192.00	124649.00	266374.00	223306.00	518596.00	125557.00	516014.00	898382.00	127673.00	291754.00	179915.00	282328.00	271564.00	2749152.00	442767.00	516382.00
bilirubin (E,E)	3686454.00	7271377.00	8930051.00	4544471.00	2670674.00	3332738.00	5513901.00	2469901.00	4418687.00	5127826.00	8223543.00	4040728.00	5533306.00	3871716.00	2191305.00	10198737.00	7123641.00	3588766.00	5108560.00	11494322.00	3256147.00	8784307.00	4005541.00	4379302.00	8149116.00	1339265.00	2705912.00	5463908.00	2213974.00	6091995.00	1267522.00	2164494.00	1799857.00	2059936.00	4714228.00	727426.00	5808567.00	1846582.00	8638714.00	11716594.00	2195173.00	5099893.00	2651945.00	1232358.00	2770484.00	1440821.00	932696.00	4313537.00	1066439.00	736299.00	732160.00	1072373.00	2088531.00	1487830.00	1820788.00	2043349.00	6883266.00	3022808.00	3356414.00	3797302.00
bilirubin (Z,Z)	3227773.00	3678616.00	6413186.00	3966342.00	1819429.00	1814817.00	3049808.00	372617.00	2937176.00	2746443.00	5244862.00	3935980.00	4455582.00	1362457.00	1460696.00	8195312.00	7251700.00	1978574.00	3434835.00	11753737.00	1615027.00	6517574.00	2390408.00	1943860.00	5890487.00	589527.00	1511419.00	4027735.00	2217437.00	5854029.00	254349.00	572925.00	1335673.00	1685899.00	4121201.00	37396.00	6037926.00	2042821.00	7542039.00	7360412.00	775097.00	5401014.00	1867957.00	1094037.00	3193695.00	2159639.00	1154007.00	4160330.00	488010.00	580958.00	741406.00	932096.00	3041771.00	1572090.00	1170899.00	937194.00	5267395.00	1658145.00	2126390.00	3064486.00
biliverdin	183151.00	581093.00	895981.00	402801.00	322715.00	90860.00	195895.00	1099155.00	120678.00	251456.00	384858.00	284539.00	319007.00	727231.00	93290.00	745520.00	381433.00	590069.00	781986.00	1315875.00	770141.00	534313.00	374040.00	241175.00	457043.00	69718.00	40551.00	738409.00	111669.00	601932.00	121657.00	1317730.00	82268.00	109100.00	235236.00	436261.00	369456.00	93544.00	1764364.00	1260411.00	46270.00	404843.00	139272.00	62987.00	146800.00	93552.00	51705.00	331453.00	79455.00	32511.00	33500.00	82450.00	123768.00	54728.00	49842.00	59290.00	340880.00	157025.00	146129.00	259054.00
butyrylglycine		33958.00	29752.00	42637.00	26371.00	65671.00	49542.00	48695.00	24276.00	17437.00		22188.00	19284.00	41588.00			34615.00		10362.00	33404.00		34425.00	37866.00	62551.00		44028.00		27999.00	16556.00		51415.00		29707.00			21361.00	20118.00			54757.00	37592.00	18255.00		35318.00	21272.00		45065.00	23753.00						113742.00	47962.00				60759.00	
C-glycosyltryptophan	233466.00	241935.00	256521.00	177923.00	212479.00	245708.00	275770.00	287030.00	229640.00	198505.00	221258.00	181540.00	232244.00	217819.00	184697.00	163870.00	186124.00	185773.00	271474.00	252294.00	195793.00	220267.00	254959.00	220102.00	221552.00	217818.00	221031.00	246129.00	203195.00	217113.00	188961.00	149640.00	221148.00	155589.00	146004.00	228324.00	214096.00	136996.00	236708.00	280775.00	154174.00	125580.00	125995.00	135074.00	106359.00	92826.00	137443.00	157855.00	125184.00	144157.00	140854.00	166478.00	100676.00	160793.00	200815.00	110586.00	166197.00	194612.00	124790.00	187144.00
caprate (10:0)	6704478.00	7794408.00	6539907.00	6746229.00	5334826.00	12446331.00	10376274.00	23162850.00	6146026.00	8207701.00	11587942.00	5796198.00	7216969.00	9663810.00	16797048.00	7277060.00	5389482.00	6109564.00	7882182.00	9347836.00	7756780.00	7721460.00	10494695.00	15891522.00	9680297.00	10178490.00	4902400.00	12623949.00	3463434.00	9158757.00	5162835.00	10348582.00	7433222.00	5667320.00	9935471.00	8787875.00	7028882.00	9686093.00	6438557.00	8883997.00	12019518.00	7785496.00	3744524.00	12581646.00	6764614.00	2770209.00	9608462.00	8894014.00	4599830.00	4778820.00	7380821.00	4776071.00	8575041.00	3409296.00	8552935.00	9356401.00	6677400.00	14554788.00	5238721.00	9876640.00
caproate (6:0)	398289.00	398957.00	259119.00	671162.00	201197.00	1534385.00	408189.00	801541.00	355525.00	625595.00	429935.00	315457.00	587765.00	553133.00	834630.00	505053.00	340365.00	387969.00	236111.00	651209.00	514769.00	238912.00	399084.00	581838.00		711325.00	313376.00	693547.00	758342.00	584733.00	419867.00	520962.00	470328.00	339518.00	669716.00	546086.00	254535.00	353893.00		710282.00	279317.00	345002.00	452933.00	568296.00	259492.00	412301.00	540575.00	851211.00	515143.00	246229.00		918512.00	318478.00	357508.00		327816.00	230761.00	467281.00	430294.00	494913.00
caprylate (8:0)	1491401.00	1906100.00	994839.00	1595706.00	895593.00	2553473.00	1487320.00	3032459.00	1415988.00	2146657.00	2754870.00	1303691.00	1929297.00	2018770.00	7107742.00	1905264.00	1245981.00	1600664.00	1488336.00	2360213.00	1739031.00	1638861.00	2174321.00	2676780.00	1894615.00	3391042.00	1129933.00	2831420.00	795230.00	1715674.00	1363250.00	1678380.00	1173751.00	1325519.00	1027054.00	1480957.00	1254565.00	3700587.00	1570293.00	2167929.00	1244910.00	2487406.00	994170.00	2756260.00	1111838.00	664329.00	2689994.00	1523723.00	694150.00	939479.00	4584891.00	1016659.00	2217779.00	1016841.00	1589146.00	1279427.00	1078158.00	2799983.00	963637.00	2338310.00
catechol sulfate	974062.00	425041.00	200245.00	1276395.00	3602219.00	208034.00	106078.00	151802.00	41905.00	897531.00	265936.00	381248.00	84647.00	64436.00	530921.00	1584335.00	26417.00	670084.00	80971.00	997907.00		25342.00	20094.00	233591.00	83985.00	149550.00	19736.00	33383.00	213452.00	263614.00	1614137.00		2051425.00	544483.00	425326.00			181463.00	164069.00	19089.00	3187257.00	1749808.00	4845719.00	6672712.00	4631014.00	5821213.00	19933706.00	1926097.00	2916716.00	3974108.00	4482068.00	166625.00	5768889.00	3293857.00	9425614.00	2090121.00	5044794.00	2088339.00	546219.00	24116632.00
celecoxib																																																									41875872.00			
chenodeoxycholate	2977623.00	3146057.00	1486021.00	1214440.00	3747610.00	1683134.00	4492969.00	1464547.00	2764734.00	4387776.00	3065344.00	2562249.00	3771083.00	5001284.00	838169.00	3004542.00	2579914.00	2971125.00	2968014.00	2322888.00	757785.00	590254.00	284798.00	1285842.00	501710.00	1665873.00	414550.00	539897.00	642629.00	294485.00	1700993.00	1260744.00	1153196.00	420333.00	1443236.00	292665.00	2910816.00	724203.00	526836.00	2648167.00	3878006.00	9175662.00	1137416.00	3124412.00	4906200.00	3536407.00	11852496.00	8130564.00	17845018.00	1412087.00	1885542.00	1384540.00	1146524.00	9793758.00	1633040.00	4677518.00	6654702.00	558131.00	4764375.00	4451950.00
cinnamoylglycine	45254.00	19397.00	32571.00	37790.00	1768633.00	89914.00	61144.00	223945.00						62210.00		73139.00					117217.00	56074.00		157767.00		51106.00			27304.00		54279.00	123946.00				48067.00						59270.00	414509.00	304314.00				156521.00	64265.00		29583.00				55678.00	32633.00	63384.00			
citrate	104544704.00	82367200.00	130973144.00	104748264.00	80331600.00	79184096.00	96503648.00	122171440.00	74158768.00	68748976.00	112267432.00	38121904.00	89271128.00	98922960.00	32537240.00	76054192.00	76766104.00	82547368.00	67426704.00	100163640.00	83498536.00	65364664.00	84881144.00	44806408.00	46672576.00	97141656.00	33642312.00	88588528.00	39246064.00	60302764.00	62446520.00	81405104.00	37664868.00	52653944.00	49685288.00	67553864.00	55025960.00	58654080.00	35347696.00	46491216.00	79330784.00	59386868.00	31283318.00	46574100.00	38220552.00	42471680.00	32981238.00	82359888.00	40259176.00	44772488.00	39496116.00	37372316.00	51186492.00	43286636.00	51383212.00	55870912.00	50494104.00	84225872.00	43751128.00	34049004.00
cortisol	1879411.00	968246.00	660641.00	540332.00	783885.00	2351201.00	2159340.00	2558071.00	329648.00	524257.00	1373414.00	1277068.00	926228.00	3397745.00	1710144.00	1209961.00	712601.00	1073230.00	1514356.00	1376174.00	441511.00	1244328.00	1080290.00	928814.00	389445.00	1271864.00		1521145.00	654260.00	1760145.00	1149173.00	967292.00	68865.00	420667.00	703954.00	1438887.00	749137.00	1201416.00	1715424.00		893589.00	119482.00	181638.00	813944.00	357122.00	476181.00	114227.00	150371.00	1128151.00	1161767.00	620511.00	924940.00	282755.00	587825.00	410786.00	239989.00		545689.00	727622.00	743184.00
cortisone		274595.00	175222.00		156024.00	319336.00	315145.00	396212.00	92474.00	177236.00	298872.00	360494.00	219934.00	302386.00	293746.00	297227.00	226514.00	229478.00	323734.00	338487.00	74833.00	137458.00	208849.00	366355.00	60765.00	142827.00		292307.00		220642.00	192609.00	248050.00		55283.00	204177.00	204612.00	263185.00	137689.00	271845.00	30237.00	169060.00	35593.00	32507.00	225617.00	134202.00	137344.00	25544.00	49954.00	238688.00	179213.00	157101.00	207650.00	68490.00	144534.00	108575.00	124470.00		123927.00	201895.00	192483.00
cysteine s-sulfate	171280.00	138163.00	86739.00	214208.00	118583.00	120029.00	126700.00	134155.00	90062.00	92769.00	106889.00	299789.00	170937.00	140818.00	133863.00	234368.00	90509.00	317113.00	158398.00	97042.00	114034.00	103942.00	84267.00	161367.00	153408.00	134726.00	158676.00	153707.00	165920.00	140971.00	217087.00	176891.00	178582.00	120737.00	85688.00	151913.00	81127.00	86070.00	90898.00	247633.00	192784.00	205107.00	174990.00	153315.00	141028.00	491459.00	144048.00	206416.00	108583.00	234367.00	214004.00	178420.00	157129.00	174339.00	168881.00	140185.00	301553.00	86372.00	106524.00	198213.00
cytidine	60974.00	52166.00	67281.00	40363.00	35719.00	89998.00	60287.00	100323.00	55838.00	53173.00	58455.00	55150.00	40411.00	105366.00	113998.00	29439.00	63949.00	50045.00	101242.00	65661.00	63688.00	60868.00	110861.00	70932.00	34565.00	144984.00	100014.00	74253.00	62939.00	97669.00	89280.00	99388.00	80941.00	82285.00	46380.00	159514.00	59366.00	57905.00	114137.00	64757.00	93096.00	64526.00	46702.00	45663.00	25241.00	27890.00	59184.00	68035.00	37817.00	44017.00	47025.00	158692.00	23065.00	41611.00	53959.00	32954.00	52143.00	46568.00	27198.00	100093.00
dehydroisoandrosterone sulfate (DHEA-S)	7331166.00	17041118.00	10396052.00	14280417.00	19980892.00	11640310.00	15513404.00	16232034.00	29387450.00	13105927.00	29194196.00	23383960.00	16100987.00	13716593.00	43748656.00	17765856.00	30815944.00	16273953.00	12406776.00	22143476.00	5813163.00	12902549.00	1503367.00	25027800.00	2638072.00	5577184.00	4230978.00	26241316.00	7776382.00	19851210.00	11980266.00	50993552.00	13865806.00	9672220.00	27061146.00	15814014.00	14167641.00	8631866.00	17198406.00	2547005.00	12263187.00	7243410.00	958694.00	36980216.00	19905730.00	10601077.00	4880221.00	11286202.00	2747389.00	14307932.00	23340010.00	36223996.00	10330960.00	3706630.00	22851030.00	29103774.00	1795617.00	24098840.00	6888065.00	32683594.00
deoxycholate	2505525.00	2208847.00	1300572.00	923040.00	6890569.00	3058781.00	2849502.00	962316.00	1608407.00	3411639.00	1458169.00	1377707.00	3398993.00	8882315.00	6515013.00	3267610.00	1406061.00	2172811.00	3546052.00	7313971.00	499362.00	344849.00	138452.00	1060226.00	359492.00	564926.00	401980.00	158998.00	349254.00	106106.00	1232334.00	621497.00	259656.00	259445.00	896065.00	67509.00	1835635.00	497347.00	435210.00	2126360.00	7465356.00	2085259.00	2977809.00	8269692.00	2751949.00	4324078.00	463644.00	22764476.00	731621.00	840398.00	2682080.00	301039.00	1810476.00	797421.00	1356754.00	7459254.00	6168077.00	441878.00	2097669.00	3116462.00
dihomo-linoleate (20:2n6)	73136920.00	61776100.00	57535796.00	29189256.00	52383252.00	71394040.00	129342864.00	177448944.00	52720024.00	121503208.00	91569680.00	46187792.00	38438340.00	69773096.00	45163680.00	107650808.00	44152592.00	27476938.00	64380960.00	75940400.00	61756452.00	66643880.00	36684640.00	84420568.00	58923216.00	68619152.00	89620064.00	123527080.00	27073898.00	37150656.00	51068572.00	45108808.00	50613848.00	25221422.00	41418280.00	28062520.00	45664832.00	41485988.00	51698156.00	74772840.00	49300200.00	13214551.00	36638072.00	32579928.00	19018408.00	12556339.00	19515846.00	18739508.00	14307629.00	22498020.00	10758271.00	15116575.00	9540815.00	9334966.00	50920104.00	46421252.00	35096164.00	32785014.00	24386486.00	17039868.00
dihomo-linolenate (20:3n3 or n6)	81021952.00	100630376.00	82716024.00	44432912.00	42426576.00	71622360.00	150789600.00	107327176.00	92583872.00	122464472.00	87375632.00	48859764.00	81845008.00	79670712.00	81643296.00	77557920.00	74686760.00	35844636.00	86388048.00	96570448.00	47037272.00	49344288.00	73855840.00	123182952.00	66882408.00	55650788.00	112796232.00	126851320.00	80892976.00	58636232.00	89837824.00	42694360.00	52294072.00	54841876.00	58010964.00	59509208.00	106635360.00	82170528.00	67777072.00	52335256.00	83063312.00	35657656.00	67316848.00	61221100.00	54180340.00	52103552.00	64579600.00	62828372.00	66695924.00	63427972.00	39068584.00	61916844.00	58420800.00	55441944.00	70687352.00	94370632.00	60481128.00	55496000.00	56948352.00	53746176.00
dihydroferulic acid																																									100439.00	26641.00					743309.00		36047.00	40640.00			82365.00		44773.00	222480.00	22731.00			75544.00
docosadienoate (22:2n6)	2147550.00	1336164.00	1428170.00	1046858.00	1318556.00	1598338.00	2699733.00	4111782.00	1586741.00	3489930.00	1955312.00	1552502.00	1026718.00	1879374.00	1517135.00	2861474.00	1420499.00	899966.00	1951795.00	1998988.00	2060100.00	2287654.00	1275332.00	2303096.00	1588749.00	2785503.00	2868206.00	4798633.00	923643.00	1198797.00	1742127.00	1553707.00	1838997.00	848561.00	1414481.00	945425.00	1128082.00	1401251.00	1768411.00	2222509.00	1674218.00	587255.00	988946.00	1082096.00	575630.00	390373.00	523306.00	714976.00	552274.00	751952.00	501934.00	459090.00	566781.00	499593.00	1423922.00	1275590.00	1132943.00	950645.00	815456.00	693789.00
docosahexaenoate (DHA; 22:6n3)	160302656.00	205881088.00	183579072.00	144909024.00	85040416.00	102080760.00	228609296.00	215386816.00	125992208.00	153884912.00	173410080.00	182819952.00	102842800.00	146995552.00	58367944.00	184168176.00	210734256.00	130694368.00	104538016.00	242701888.00	63064856.00	79536080.00	93298808.00	148400448.00	304109312.00	118188232.00	82808648.00	231468880.00	185998496.00	153470752.00	85344400.00	87678352.00	50975776.00	70688680.00	100877968.00	67723768.00	170929200.00	169394832.00	64545116.00	190843152.00	69169568.00	23521470.00	93505648.00	49566928.00	96594112.00	26897314.00	40281060.00	30931532.00	57011640.00	85018544.00	34911024.00	39011356.00	59759436.00	32283688.00	91797232.00	63171580.00	56711992.00	74372192.00	66639484.00	71394856.00
docosapentaenoate (n3 DPA; 22:5n3)	44836464.00	68621968.00	53095932.00	34845296.00	23679332.00	32386238.00	110573672.00	93593520.00	48106132.00	117314328.00	60461592.00	43451432.00	32199504.00	27139396.00	20707716.00	64703832.00	52829844.00	33748124.00	53053728.00	68110608.00	26836654.00	31315708.00	30198080.00	68249488.00	87293808.00	39431464.00	35127308.00	104544512.00	38516560.00	29397672.00	36529432.00	33939756.00	22852964.00	22261184.00	36131492.00	24065940.00	42336488.00	34764280.00	24185234.00	45609016.00	33385114.00	8459109.00	21772564.00	26401896.00	14648847.00	17711344.00	12037260.00	13819291.00	21277176.00	19144364.00	13524275.00	12390524.00	15052466.00	16822832.00	32549564.00	47106340.00	23593036.00	24134076.00	19442128.00	15582100.00
docosapentaenoate (n6 DPA; 22:5n6)	20475750.00	17795396.00	25450328.00	16052379.00	14754879.00	21738248.00	34329260.00	30289126.00	21475306.00	33886696.00	23916624.00	14370873.00	14203358.00	35424052.00	14887487.00	26477174.00	19129468.00	6814486.00	18469598.00	16753602.00	17198896.00	18468440.00	12707825.00	51825696.00	14391164.00	26425568.00	26885120.00	23979744.00	20698352.00	8618340.00	21385030.00	13337974.00	12210856.00	15892060.00	9459176.00	15083718.00	18361472.00	24423984.00	14467461.00	10187818.00	14641322.00	5674978.00	5459363.00	16138104.00	12766049.00	10472910.00	10689444.00	8516479.00	20021774.00	13412800.00	9221516.00	10400761.00	14725159.00	11886596.00	13672489.00	16810306.00	12213919.00	7598676.00	9180855.00	7219629.00
docosatrienoate (22:3n3)	1240211.00	1026804.00	1130132.00	713652.00		1146351.00	2438452.00	3110514.00	935463.00	2168284.00	1758148.00	833534.00	750815.00	1197367.00	1119027.00	1837212.00	636598.00	388975.00	1379479.00	1459073.00	830950.00	1132949.00	975143.00	1687450.00	615680.00	649464.00	2633751.00	2736333.00	724950.00	585213.00	1550317.00	740308.00	946542.00		372370.00	331242.00	1013657.00	822715.00	1063466.00	848753.00	1605052.00	317616.00		573029.00				390752.00	361951.00			280183.00		281397.00	804116.00	961374.00	973273.00			261667.00
dodecanedioate	524440.00	728782.00	429074.00	283381.00	329424.00	2285715.00	704521.00	10207957.00	275209.00	311697.00	2742739.00	345954.00	152784.00	613711.00	277191.00	469747.00	504092.00	142810.00	372974.00	976234.00	1424281.00	5143333.00	409860.00	1231301.00	587326.00	7225780.00	357999.00	1566843.00	149672.00	299498.00	319957.00	710786.00	648596.00	220549.00	625679.00	1024293.00	185245.00	195925.00	1464163.00	355944.00	681927.00	349123.00	91316.00	469005.00	172363.00	89338.00	793119.00	308666.00	150181.00	262845.00	1546991.00	100223.00	373560.00	175563.00	687054.00	263553.00	1239491.00	1011180.00	78720.00	130850.00
dopamine sulfate (2)	53168.00	51021.00	37902.00	56217.00	177904.00	26404.00	46818.00	64228.00	24900.00	84742.00	62323.00	62253.00	53633.00	28852.00	30364.00	29967.00	33448.00	33918.00	151090.00	49582.00	42986.00	91492.00	442898.00	49311.00	37367.00	54011.00	30504.00	57692.00	73000.00	38239.00		26206.00	103802.00	56638.00	36062.00	57177.00	31944.00	18284.00	46527.00	41407.00	37837.00	77197.00	50447.00	73863.00	35639.00	63815.00	80406.00	43148.00	91529.00	326201.00	44775.00	42952.00	62408.00	65542.00	62126.00	28647.00	58927.00	115428.00	37793.00	37682.00
DSGEGDFXAEGGGVR	20867458.00	18509484.00	22624036.00	6323387.00	21993054.00	13268910.00	14035614.00	14070484.00	25513266.00	18122468.00	19969240.00	14236732.00	18396156.00	12554490.00	13767032.00	11072222.00	16281213.00	21585440.00	31935072.00	18329362.00	28853852.00	20551836.00	35031596.00	14731212.00	27887528.00	18319076.00	9026341.00	29189524.00	21149948.00	27003480.00	12769192.00	10026193.00	12076371.00	21795388.00	18732440.00	14451699.00	20141056.00	8987159.00	20298744.00	11719291.00	14628699.00	6114451.00	15500779.00	11533831.00	12458348.00	5786356.00	13121351.00	11275520.00	11271401.00	26214648.00	14970273.00	28938776.00	13726185.00	11259986.00	11251570.00	12978634.00	13029705.00	33383898.00	16066934.00	13821804.00
eicosanodioate	500560.00	802882.00	365433.00	474626.00	843513.00	414248.00	680751.00	441699.00	838859.00	710774.00	1056960.00	393085.00	861468.00	626143.00	487540.00	341002.00	765446.00	756526.00	502104.00	461214.00	936000.00	1261705.00	435846.00	513823.00	430234.00	399809.00	539596.00	974556.00	515048.00	819199.00	744500.00	1180444.00	425455.00	536364.00	1071425.00	349499.00	987242.00	480701.00	689150.00	466318.00	895887.00	877058.00	776637.00	1435623.00	554402.00	846329.00	950739.00	680956.00	437164.00	426827.00	751353.00	305944.00	289100.00	620107.00	1127316.00	803364.00	832231.00	742478.00	589296.00	675643.00
eicosapentaenoate (EPA; 20:5n3)	16103951.00	68347568.00	27957728.00	23289994.00	14949899.00	15680015.00	53339008.00	42779092.00	27517556.00	48700280.00	27350584.00	48388032.00	20087496.00	17079128.00	9299657.00	23437100.00	31687620.00	39664816.00	22185310.00	61099432.00	8367066.00	13452977.00	17310096.00	31819366.00	128257824.00	13367260.00	12859138.00	61832192.00	27830444.00	30000766.00	17045812.00	18789032.00	7919767.00	14595193.00	28714156.00	14943217.00	23747224.00	32617878.00	11722117.00	36225880.00	15695338.00	6332765.00	29617544.00	19809854.00	9684721.00	8376268.00	10337260.00	8095499.00	17722168.00	12794759.00	6543187.00	10767628.00	16333127.00	14682979.00	14456374.00	25434604.00	9852450.00	21204076.00	14439965.00	12767975.00
eicosenoate (20:1)	71743856.00	61856660.00	57819316.00	45242940.00	49377800.00	59374952.00	110563000.00	167826720.00	51886608.00	110137192.00	102586688.00	66355932.00	31616208.00	85895544.00	44857640.00	85401472.00	46696884.00	34746376.00	76722040.00	86611304.00	66443776.00	102982136.00	54294824.00	82358792.00	60619988.00	128402408.00	91839208.00	128148632.00	25714926.00	65065076.00	60912736.00	59497296.00	40969068.00	21852996.00	60599248.00	27514196.00	39652132.00	39664236.00	73319320.00	91904216.00	49526992.00	13113201.00	56690320.00	28712194.00	15146651.00	8453512.00	12817416.00	13871192.00	13724714.00	15996642.00	9412709.00	8859277.00	9765094.00	8387633.00	47602036.00	34440784.00	36403868.00	34466296.00	21052540.00	13516476.00
epiandrosterone sulfate	1275004.00	1276985.00	1035253.00	434828.00	6218651.00	937643.00	1568960.00	2014262.00	5667055.00	3405809.00	3415724.00	5013269.00	1820601.00	1026519.00	2540928.00	6765831.00	5566351.00	3720311.00	3049305.00	3890022.00	344467.00	854216.00	698092.00	2968913.00	2677429.00	822297.00	203307.00	3694947.00	2709279.00	5906362.00	627824.00	5280299.00	1601877.00	1996737.00	1573819.00	2367650.00	1132617.00	975806.00	1528668.00	390285.00	1643720.00	1241506.00	50299.00	2568584.00	879302.00	514268.00	330983.00	489404.00	973714.00	1169280.00	3220296.00	5571262.00	1397658.00	1296074.00	3421232.00	1919612.00	224588.00	1632726.00	368009.00	4541086.00
erucate (22:1n9)	3606034.00	3659630.00	3050945.00	2933822.00	3086911.00	2490628.00	4438697.00	6324094.00	2808239.00	5327751.00	4365630.00	4844826.00	2336106.00	3435358.00	3010066.00	12246157.00	3003436.00	2201956.00	3740470.00	7885591.00	3783731.00	5572149.00	4420754.00	4101630.00	4845974.00	7928873.00	4974192.00	10652921.00	2037155.00	6972005.00	2814604.00	4236318.00	3214120.00	1721487.00	4832824.00	3259830.00	2384682.00	3228699.00	4868415.00	7895155.00	4050473.00	1781940.00	3599967.00	2840479.00	1535269.00	1022682.00	1335253.00	1567897.00	1999598.00	1831758.00	2023795.00	1258124.00	2015831.00	1484888.00	3138077.00	1969467.00	3144517.00	2566471.00	1316203.00	1926235.00
ethyl glucuronide	69707.00	24371.00	53819.00	57048.00	24703.00		31477.00	84745.00			120973.00	24778.00			36579.00	27414.00	53705.00			24163.00		104204.00		19488.00		53300.00	15238.00	38225.00	15096.00	31468.00	644937.00				47113.00			87579.00		32105.00												5208614.00	537832.00							
etiocholanolone glucuronide	113962.00	188998.00	190990.00	68438.00	814355.00	154107.00	90398.00	159792.00	310535.00	41628.00	373705.00	215744.00	178843.00	173857.00	790049.00	75701.00	192990.00	105374.00	214633.00	205438.00		156534.00	96155.00	227665.00	71442.00	84466.00		285588.00	45156.00	266847.00	286311.00	295982.00	63238.00	62991.00	288054.00	137695.00	126946.00	126851.00	226237.00	135084.00	219863.00	69564.00		313534.00	180075.00	109664.00	65778.00	30079.00	75136.00	122743.00	83130.00	191237.00	74124.00	35278.00	258735.00	158503.00	78873.00	213820.00	69095.00	109575.00
eugenol sulfate	51756.00	88497.00	131172.00	32189.00	90309.00		330861.00		256048.00	1528138.00	36893.00	21247.00	252116.00			25802.00		312256.00	256189.00	68037.00	38570.00	59851.00		297129.00	110037.00	80484.00			215178.00			142635.00		122251.00	40917.00			57485.00			49958.00	279357.00		256225.00	140669.00	56156.00	71395.00	1831229.00	59534.00		103488.00	174768.00	31428.00	84915.00	26534.00				166025.00	43890.00
gamma-CEHC	383975.00	448517.00	186983.00	156032.00	501557.00	224266.00	183757.00	136948.00	301804.00	189832.00	201669.00	111165.00	234209.00	202900.00	288708.00	229496.00	123201.00	118812.00	432805.00	93442.00	104841.00	171710.00	257959.00	102410.00	132675.00	104341.00	145188.00	259596.00	106863.00	97207.00	147752.00	129754.00	159436.00	159509.00	107512.00	184072.00	201921.00	127102.00	111170.00	146239.00	361150.00	393028.00	231548.00	804908.00	188109.00	176936.00	211115.00	368007.00	268265.00	263877.00	257027.00	201537.00	67063.00	422095.00	560631.00	901128.00	719929.00	368433.00	257674.00	364817.00
gamma-CEHC glucuronide	23989.00	23117.00			80665.00										26682.00				31105.00																						34325.00	35017.00	21319.00	58689.00				34913.00	24777.00					51234.00	33795.00	57228.00	56040.00		25672.00	31101.00
gamma-glutamylisoleucine	63948.00	88587.00	82086.00	25392.00	94134.00	42047.00	90184.00	77437.00	67912.00	80623.00	94756.00	52902.00	86941.00	90109.00	36036.00	63144.00	99271.00	65469.00	81982.00	64241.00	71138.00	89846.00	99987.00	44117.00	63498.00	68474.00	47925.00	87835.00	74161.00	67719.00	52733.00	68854.00	54080.00		60394.00	77346.00	69592.00	25192.00	71356.00	63332.00	68203.00	45906.00	36721.00	38967.00	53794.00	44215.00	32299.00	66246.00	82262.00	33921.00	43202.00	64820.00	34666.00	29023.00	39883.00	48755.00	75977.00	61181.00	50391.00	55022.00
gamma-glutamylmethionine	88386.00	157239.00	121654.00	80024.00	81315.00	106277.00	137362.00	94731.00	109821.00	134122.00	140214.00	115487.00	163682.00	111911.00	101434.00	189397.00	137731.00	114383.00	155784.00	132454.00	123759.00	36350.00	120423.00	100707.00	137230.00	90584.00	83101.00	134911.00	167676.00	99333.00	87523.00	84330.00	83650.00	70613.00	67791.00	68524.00	171680.00	101529.00	141801.00	104024.00	76668.00	179496.00	70044.00	113183.00	123845.00	80774.00	80519.00	72487.00	144953.00	52204.00	117239.00	110087.00	155213.00	66326.00	71557.00	87946.00	207984.00	94790.00	134442.00	147512.00
gamma-glutamyltryptophan	26837.00	63308.00	49655.00		32279.00	39811.00	70203.00	72047.00	57443.00	41204.00	69940.00	38079.00	59268.00	58398.00	42745.00	46442.00	74491.00	59001.00	84514.00	51181.00	57331.00	28738.00	66532.00	57101.00	67564.00	34978.00	38603.00	65072.00	42116.00	32724.00	32920.00	49690.00	44360.00	24369.00	34755.00	41308.00	62177.00	38065.00	49951.00	64259.00	44719.00	13646.00	39880.00		31161.00		32745.00	34235.00	61559.00	17346.00	22805.00		30604.00	22708.00	33685.00	34212.00	71570.00	34129.00	42400.00	37934.00
gamma-glutamyltyrosine	71137.00	136632.00	116971.00	58578.00	66753.00	55025.00	115881.00	90332.00	109043.00	113992.00	147277.00	90871.00	185308.00	80993.00	108049.00	126671.00	108800.00	101727.00	192808.00	123143.00	108104.00	59968.00	118211.00	87078.00	166671.00	73008.00	51661.00	107125.00	99334.00	66184.00	68328.00	95119.00	103241.00	56906.00	59659.00	71003.00	91060.00	59048.00	96815.00	164575.00	66508.00	72702.00	60766.00	58789.00	74989.00	43282.00	80007.00	69292.00	174364.00	55940.00	67454.00	122431.00	99376.00	47714.00	58330.00	88388.00	100107.00	114048.00	77024.00	96028.00
glycerol	1786061.00	2402513.00	1962237.00	1929462.00	886275.00	2525188.00	3562972.00	3449127.00	1187850.00	1561141.00	1882986.00	805773.00	1413218.00	2392447.00	1606914.00	1226594.00	855366.00	1238835.00	1813272.00	1707556.00	2694643.00	3251003.00	857330.00	1612394.00	868447.00	3109194.00	570184.00	1685878.00	490619.00	905503.00	974302.00	1123032.00	1033708.00	1393858.00	1049018.00	1057896.00	1249312.00	2935906.00	700159.00	2170095.00	1654742.00	439301.00	652413.00	840635.00	485899.00	246265.00	1599346.00	629557.00	1604962.00	705506.00	393328.00	802631.00	389577.00	539334.00	665797.00	1082285.00	651597.00	1132871.00	866669.00	998921.00
glycerophosphoinositol	1305498.00	270070.00	919260.00	249706.00	257407.00	385534.00	676074.00	168799.00	1012432.00	353820.00	837282.00	75987.00	773143.00	262434.00	217896.00	198811.00	650598.00	93305.00	404653.00	471781.00	278890.00	222760.00	629103.00	390439.00	359249.00	325899.00	260803.00	442378.00	412486.00	258634.00	190457.00	58841.00	352569.00	358882.00	713534.00	309540.00	534192.00	236999.00	351938.00	545190.00	224609.00	142489.00	295879.00	440634.00	331669.00	397827.00	414904.00	248011.00	284890.00	274820.00	477163.00	399007.00	341270.00	247884.00	450238.00	309953.00	110338.00	356315.00	288096.00	380866.00
glycochenodeoxycholate	2572014.00	3632482.00	824955.00	2020488.00	894075.00	2675637.00	5048944.00	1449717.00	961721.00	2769079.00	1157419.00	3085495.00	8293226.00	2304894.00	1173019.00	9230766.00	3800014.00	5484623.00	5017056.00	695897.00	1895734.00	2842084.00	4958584.00	369266.00	162466.00	2434121.00	859354.00	8344178.00	988380.00	2545548.00	6255042.00	2304381.00	527178.00	130848.00	2563767.00	1041641.00	1392769.00	3491344.00	7009042.00	508904.00	16981080.00	11289772.00	1439953.00	28471184.00	4205509.00	3186443.00	21439992.00	14088363.00	2269750.00	6977052.00	4208573.00	5449406.00	14970365.00	9110746.00	13460438.00	7931225.00	924265.00	9017168.00	3838081.00	9963712.00
glycochenodeoxycholate glucuronide (1)	25830.00	94803.00	60422.00	100418.00	163897.00	754320.00	269176.00	203209.00	33999.00	77156.00	117637.00	27397.00	180353.00	277606.00	304643.00	123820.00	71087.00	39896.00	114848.00	213581.00	107154.00	13626.00	89460.00			32839.00	46179.00	100804.00		33109.00	147815.00	58435.00			31843.00		94917.00	26769.00	218120.00		307568.00	154964.00	835302.00	324695.00	315574.00	290797.00	226428.00	822559.00	163727.00	82194.00	373801.00	113070.00	222594.00	39056.00	132820.00	197903.00	126332.00	268171.00	82180.00	221636.00
glycochenodeoxycholate glucuronide (2)	386573.00	740533.00	2062722.00	282310.00	246238.00	65257.00		599305.00		51854.00	70421.00	851437.00	71668.00	4009195.00			54812.00	83406.00	1432192.00	145698.00				191690.00	213239.00					134734.00	63934.00						388118.00	52952.00					130941.00	228993.00							233712.00					75330.00				
glycochenodeoxycholate sulfate	196837.00	98844.00	307036.00	234531.00	140774.00	71673.00	369329.00	246447.00	45235.00	159946.00	193934.00	266320.00	498369.00	137511.00	49274.00	410438.00	100592.00	674957.00	222113.00	77181.00	313030.00	613097.00	165401.00		64527.00	278290.00	70730.00	643422.00	81831.00	42219.00	386615.00	124193.00	149244.00		239595.00	111449.00	86423.00	114581.00	629704.00	89204.00	433389.00	128071.00	77384.00	437323.00	381002.00	306463.00	1214632.00	237161.00	72426.00	291687.00	41594.00	681468.00	330992.00	120493.00	355307.00	90100.00		3401697.00	26382.00	360848.00
glycocholate	455660.00	1749598.00	209412.00	149102.00	429611.00	100042.00	582849.00	139376.00	210257.00	411315.00	513763.00	1051371.00	1379272.00	172982.00	298645.00	379661.00	661101.00	413912.00	790356.00	64734.00	268918.00	245843.00	1397100.00	75671.00	139652.00	269569.00	137879.00	3843108.00	389451.00	120918.00	4952823.00	569888.00	256546.00	103879.00	663248.00	319574.00	468923.00	1091532.00	1038466.00	150514.00	1849573.00	1603258.00	1965446.00	6380753.00	1486166.00	990018.00	4584147.00	5438030.00	547946.00	1683227.00	1233897.00	1253105.00	3508560.00	461710.00	2639418.00	1952204.00	128757.00	4591300.00	905369.00	2180304.00
glycocholenate sulfate	1452033.00	3010275.00	2590055.00	2478009.00	2439230.00	1015237.00	1710071.00	2403860.00	5138973.00	2005354.00	3875011.00	1994166.00	2274399.00	2006553.00	2305342.00	3754180.00	4003275.00	2344238.00	1814799.00	4244684.00	3035515.00	2983460.00	4743450.00	1502884.00	2484388.00	1031047.00	1144840.00	5675126.00	2448363.00	3095459.00	1351586.00	3178865.00	2982336.00	3136100.00	1677773.00	2276174.00	2021239.00	904231.00	2996384.00	3209955.00	1508944.00	1059202.00	332048.00	2785583.00	1970129.00	1236494.00	1142723.00	1036844.00	1946514.00	1544263.00	2773187.00	1218637.00	1506368.00	2220419.00	1421024.00	1164057.00	1828216.00	4283638.00	1829476.00	1026438.00
glycodeoxycholate	1454755.00	1656592.00	145969.00	860024.00	629015.00	2208944.00	847872.00	254864.00		586683.00	178936.00	1103508.00	2596186.00	3438790.00	709029.00		1258144.00	400374.00	2374153.00	435172.00	59403.00	303217.00	160940.00	141011.00	95176.00	196331.00	185249.00		161402.00	137684.00	2481827.00				274867.00		788475.00	1280897.00	1045364.00	49480.00	3612944.00		4813300.00	12150794.00	1695032.00	1509654.00		6138744.00		1371712.00	1867910.00		3879961.00		2448958.00	2065037.00	485170.00	877022.00	131466.00	2348705.00
glycodeoxycholate sulfate	312369.00	150485.00	99039.00	517280.00	211430.00	538671.00	312815.00	282470.00		111455.00	154992.00	215002.00	611588.00	635252.00	89263.00		102835.00	163574.00	147706.00	201351.00		147446.00		127985.00	150508.00	96472.00	51666.00		30616.00		151157.00				84431.00		175067.00	145609.00	577151.00	125268.00	117813.00		1799275.00	344067.00	605873.00	439403.00		467387.00		179370.00	158483.00		263127.00		215028.00	52463.00	48069.00	1001660.00		187470.00
glycohyocholate	27411.00		35268.00		15645.00	23786.00	37449.00				30083.00	30978.00	113293.00			18776.00		58069.00			72910.00	37784.00	27458.00			37433.00		92240.00			31176.00				91393.00		57298.00	41780.00	367975.00		30582.00	22226.00		222759.00	137075.00	91709.00	278958.00	33033.00		79397.00		25940.00	105316.00		78024.00	34166.00		428608.00		66442.00
glycolithocholate					83823.00	96888.00							50900.00	87445.00			100184.00		95588.00																						322797.00			683604.00				1375175.00					162728.00			509412.00				
glycolithocholate sulfate	589766.00	1634661.00	2302022.00	2955961.00	2407396.00	2360004.00	227392.00	696730.00	252724.00	389928.00	748743.00	1698183.00	2363839.00	2613841.00	1140286.00	291163.00	1325878.00	796108.00	1998892.00	1803992.00	613937.00	511595.00	160314.00	801596.00	994570.00	148565.00	100655.00	75059.00	1223010.00	210929.00	3177275.00			63246.00	476947.00	39963.00	602637.00	312202.00	581056.00	434359.00	1212377.00	29738.00	247069.00	2620222.00	1027685.00	777866.00	29716.00	4471522.00		439311.00	423672.00		731269.00		1371660.00	795894.00	252683.00	973858.00	49298.00	630802.00
glycoursodeoxycholate	187841.00	270634.00	94232.00		79297.00	2983256.00	626883.00	266713.00	187160.00	1566600.00	88005.00	283112.00	1228767.00	199808.00	306567.00	4000313.00	77464.00	239047.00	851366.00	43298.00	826487.00	2793899.00	499473.00	208999.00		207838.00	105701.00	691002.00	46256.00	200619.00	1289624.00	288879.00			259771.00	91388.00	371040.00	1375343.00	193112.00	41680.00	3366569.00	1978126.00	60633.00	8469328.00	603074.00	2453724.00	99281.00	420051.00	1106407.00	1184268.00	214211.00	654209.00	6220502.00	3418837.00	799557.00	545348.00	1719372.00	1343871.00	102245.00	1819355.00
guanosine	1852716.00	23920.00	833759.00	397951.00	1013043.00	2084815.00	676717.00	62018.00	1291428.00	2428742.00	1489943.00	484540.00	1841321.00	348787.00	2012611.00	520909.00	1317855.00		38268.00	109189.00	25645.00	2222866.00	317646.00	1004248.00	1124669.00	1667373.00	515473.00	55841.00	342776.00	231315.00	328002.00	607158.00	1045378.00	358075.00	2163408.00	49905.00	1514032.00	855925.00	834527.00	133365.00	2900903.00	106823.00	317785.00	409363.00	1798337.00	1637510.00	134784.00	163143.00	289649.00	193735.00	702624.00	1308283.00	1081102.00	924044.00	655989.00	925260.00	809700.00	618495.00	1374970.00	222723.00
hexadecanedioate	1086280.00	1437585.00	994872.00	1214637.00	675308.00	2261921.00	1408774.00	12187088.00	819089.00	612107.00	3200310.00	617804.00	369669.00	984235.00	769865.00	2212934.00	1167034.00	275644.00	607742.00	1939569.00	1718105.00	4652221.00	729069.00	921732.00	998465.00	6199112.00	864047.00	3487432.00	340272.00	391862.00	625460.00	1108381.00	1583500.00	279364.00	1103706.00	643268.00	496175.00	575574.00	1344170.00	1082623.00	819572.00	193555.00	534376.00	505951.00	272750.00	219021.00	375086.00	348049.00	369097.00	194475.00	407589.00	186930.00	746337.00	154125.00	545974.00	552329.00	729101.00	733658.00	160117.00	303653.00
hippurate	2153635.00	1904402.00	1307386.00	1632071.00	12479631.00	2756406.00	2285459.00	3242073.00	1026050.00	1341169.00	1155794.00	783664.00	2433012.00	1833272.00	1569348.00	2334692.00	1680628.00	1567150.00	1376052.00	838433.00	1584764.00	2546530.00	2679603.00	2041737.00	1333564.00	1056474.00	968921.00	1622444.00	1498357.00	1714977.00	1118909.00	3002068.00	1162780.00	1313084.00	1447866.00	1710880.00	1071449.00	1099313.00	1245431.00	1635347.00	1367000.00	9565423.00	13643423.00	6767882.00	4597283.00	1239013.00	683581.00	3730489.00	4504151.00	4032911.00	9321464.00	8009103.00	9085474.00	1183475.00	15910342.00	1084715.00	7420147.00	1412115.00	1384642.00	4237262.00
homocitrulline	231818.00	134106.00	129106.00	191902.00	1447438.00	370986.00	258535.00	555457.00	184381.00	145278.00	150627.00	145277.00	105662.00	320659.00	147382.00		327145.00	84193.00	85312.00	238053.00	70142.00	198349.00	152928.00	69717.00	360111.00	84077.00	302046.00	205917.00	200460.00	248010.00	138219.00	146088.00	263575.00	103253.00	109733.00	198346.00	136094.00	381953.00	145003.00	102518.00	18326.00	138724.00	139537.00	110893.00	214766.00	234042.00	133184.00	98728.00	259663.00	105157.00	151510.00	108757.00	51004.00	74169.00	79171.00	90108.00	196944.00	116196.00	153140.00	137437.00
hydrochlorothiazide					3033579.00		3043493.00		451625.00				1104914.00	317610.00																																														
hydroquinone sulfate						55800.00		58532.00				41274.00			90723.00			61159.00		41717.00				22393.00		113856.00				121515.00	51034.00			32071.00				29622.00			259849.00	219411.00	150204.00			148595.00	63315.00	26373.00	327711.00	357850.00	94723.00		54523.00	73223.00	75561.00		66091.00	36626.00	50465.00	102878.00
hypoxanthine	3485855.00	3346343.00	4777859.00	2851150.00	4736878.00	4367579.00	3604041.00	13346675.00	4674622.00	3819765.00	5807031.00	5122457.00	3425637.00	7921697.00	4980335.00	3914423.00	2093536.00	3472591.00	4887863.00	2813707.00	4371705.00	3608967.00	4167276.00	7537561.00	2689201.00	5582982.00	7187497.00	5451251.00	2741084.00	3160157.00	6736970.00	17763880.00	3931480.00	2731717.00	3346535.00	10388975.00	5408801.00	2253388.00	9475215.00	2832822.00	4400184.00	4087280.00	2689206.00	3207091.00	2635701.00	2396363.00	2558837.00	2154127.00	2781142.00	3295057.00	2292026.00	3835528.00	2145203.00	2349340.00	3189243.00	2707096.00	4537793.00	2081848.00	2676074.00	4998678.00
I-urobilinogen	402860.00	251300.00	234610.00	148125.00			176533.00	774291.00	13044.00		356186.00	159251.00	88267.00	36819.00		378902.00	14950.00	15793.00	453642.00		25384.00	339724.00	269826.00				152605.00					107423.00		81341.00			113436.00			46299.00		295447.00		74782.00		116343.00							24975.00			56095.00	545485.00		25527.00	
ibuprofen				2007602.00		968183.00		1356318.00																573255.00								687689.00						489838.00	478718.00														761171.00		639307.00			733561.00		
indoleacetate	718778.00	1191163.00	506806.00	701470.00	1444683.00	594072.00	500502.00	817572.00	501874.00	839477.00	1243162.00	1064167.00	786303.00	585813.00	788461.00	1049021.00	1806295.00	535910.00	988942.00	785777.00	505119.00	743746.00	285504.00	1397783.00	738875.00	230474.00	498221.00	741235.00	3939290.00	920924.00	604099.00	695500.00	409137.00	333881.00	936574.00	587040.00	1212242.00	904028.00	664876.00	993945.00	3571578.00	4377915.00	419113.00	1593206.00	937129.00	3804597.00	945044.00	772490.00	7028615.00	1603832.00	615733.00	1329762.00	522034.00	1580022.00	927876.00	1208543.00	1855747.00	1310894.00	1425522.00	1060764.00
indolelactate	3564087.00	2460492.00	2572729.00	3412793.00	3445845.00	3203846.00	3238672.00	3176036.00	3065256.00	2829188.00	4996564.00	6132519.00	4204890.00	2851442.00	2088739.00	3142260.00	3810890.00	3226472.00	4670860.00	5532560.00	1981145.00	3514770.00	2491534.00	2022924.00	2961929.00	1647320.00	1883226.00	5126618.00	3873771.00	4413007.00	2301431.00	3278364.00	2526336.00	1802255.00	4827507.00	1940466.00	4692133.00	3208362.00	4015418.00	2205399.00	8203728.00	2477672.00	1444168.00	2654787.00	3810748.00	3753134.00	7690356.00	5567903.00	8643911.00	2109203.00	2787439.00	3147350.00	1412594.00	3489974.00	2676623.00	2074735.00	4619979.00	1771011.00	3645549.00	2827738.00
inosine	10288021.00	342361.00	4723905.00	1822066.00	7340478.00	8057621.00	2463558.00	1410519.00	6348975.00	14041120.00	7219365.00	2397026.00	6625889.00	3711727.00	8099860.00	2580170.00	6758445.00	193304.00	392910.00	511923.00	280597.00	10932911.00	2373158.00	7289199.00	3369775.00	9992407.00	3752373.00	1225698.00	1924468.00	1464540.00	3239732.00	10120692.00	5347503.00	2453054.00	13275126.00	795651.00	9029760.00	3170560.00	7382720.00	908871.00	13168752.00	661569.00	961379.00	2646854.00	8917268.00	10859130.00	752374.00	1405363.00	2452899.00	1537679.00	4064935.00	7484857.00	7832975.00	3926851.00	3120323.00	5000554.00	3122898.00	3987610.00	7056812.00	1981915.00
isobutyrylglycine	14395.00	18994.00	23512.00	23325.00	56260.00	18925.00	15099.00	36715.00		24327.00	18666.00	20682.00	20714.00	23643.00			23222.00		17849.00	23677.00		52430.00		29424.00	15248.00	32237.00		21482.00	26939.00			36687.00	27752.00	12748.00	19632.00	26277.00	18342.00	19158.00			22729.00	37705.00		25190.00	29385.00	28990.00	24022.00	57457.00			27929.00			49712.00	16487.00	24218.00	29160.00	14817.00	32379.00	
isoeugenol sulfate		29953.00	24893.00	37833.00	37498.00				21527.00	27606.00														97504.00	70297.00	40949.00				36090.00	46754.00									27121.00	27352.00			50643.00		12859.00	113075.00	79790.00	16014.00		295838.00	94258.00	78071.00	103214.00			114293.00			29420.00
isovalerate	698621.00	521190.00	685557.00	668727.00	528826.00	586995.00	454199.00	1275694.00	776489.00	882103.00	722857.00	762758.00	678387.00	730569.00	470903.00	789119.00	838465.00	746646.00	317431.00	521840.00	345689.00	970908.00	709343.00	872538.00	395043.00	545424.00	432690.00	997216.00	495399.00	742275.00	368113.00	659277.00	303967.00	287615.00	559334.00	320301.00	610460.00	504834.00	406078.00	400653.00	235531.00	273179.00	316193.00	459090.00	285477.00	365212.00	181072.00	386100.00	628881.00	301305.00	389649.00	259662.00	373873.00	209472.00	317139.00	429103.00	560802.00	477462.00	450166.00	423356.00
isovalerylglycine					70747.00			60355.00														154422.00		80880.00													28604.00					112920.00			106777.00	83355.00		206927.00	102423.00					97563.00					202825.00	80322.00
lactate	145381136.00	148060176.00	134552608.00	150225440.00	119594000.00	129595368.00	188544640.00	204338000.00	145408608.00	140063776.00	177539024.00	183317648.00	124759592.00	154948944.00	131446272.00	175773024.00	110733760.00	129160328.00	232182528.00	147498592.00	128985048.00	124580320.00	118712152.00	156317920.00	123468688.00	164261520.00	180761728.00	235901056.00	110495048.00	124555544.00	204487808.00	135422448.00	132989568.00	87908792.00	100536280.00	114042752.00	168059024.00	116678648.00	108285832.00	141689680.00	167978976.00	226834720.00	136624624.00	133544976.00	110919016.00	131425576.00	192439744.00	103190080.00	163074416.00	93997296.00	82202904.00	122748200.00	97903488.00	124346312.00	112592288.00	117311184.00	176440560.00	95241760.00	164939680.00	181782176.00
laurate (12:0)	20574960.00	70599960.00	42023976.00	21769410.00	23773274.00	83008336.00	104823384.00	107095248.00	30299404.00	49134944.00	84702984.00	33209648.00	26238480.00	70691520.00	45828184.00	28951580.00	30033126.00	33504248.00	53463152.00	37799352.00	59320048.00	34530956.00	47827584.00	146809904.00	54278208.00	77672984.00	30040016.00	71678072.00	18841768.00	38118684.00	29065600.00	57122760.00	31116454.00	32626256.00	48707832.00	46703916.00	46636784.00	27607676.00	59521056.00	45545264.00	95102344.00	35208284.00	15404015.00	39904884.00	23473120.00	15934647.00	68020432.00	29927280.00	21486324.00	46978360.00	65507824.00	16688628.00	11457631.00	21445196.00	41764636.00	56682596.00	60766540.00	104695680.00	24852600.00	24301780.00
linoleate (18:2n6)	3024477440.00	3284749056.00	3461676800.00	2790683392.00	2291846656.00	3541902336.00	4635654144.00	5189521920.00	3050451456.00	4513484288.00	4128572160.00	1926326528.00	2101346560.00	3672704768.00	2152541184.00	3883778560.00	2028995712.00	2155177728.00	2955868672.00	3030039040.00	2539553024.00	4301206016.00	2107066112.00	3382131456.00	2541257984.00	4015270144.00	3117970432.00	4015807232.00	2117610752.00	2172694528.00	2058390912.00	2671531776.00	2547447040.00	2078273792.00	2298972928.00	1630488320.00	3002569728.00	2227859456.00	2609492224.00	3727069696.00	2653822464.00	853788672.00	1514387584.00	1638347648.00	1120869632.00	774529024.00	1279356672.00	1243587584.00	1064836736.00	1278093952.00	719867200.00	535896768.00	370918400.00	709120704.00	2298727936.00	2579810816.00	2160088832.00	2080770432.00	1647959552.00	927568832.00
linolenate [alpha or gamma; (18:3n3 or 6)]	398155488.00	331930464.00	331171776.00	511899872.00	235163824.00	372102272.00	658292544.00	835257088.00	303935872.00	492325120.00	474636192.00	183917568.00	185154704.00	405031456.00	173745440.00	400437216.00	156805600.00	285420896.00	306688320.00	538091648.00	351549280.00	891985856.00	154379776.00	326656896.00	305763360.00	744846528.00	225130480.00	419084608.00	280824000.00	203068864.00	142611120.00	362586272.00	292407200.00	242208864.00	265982992.00	132343296.00	299756416.00	295888864.00	164714304.00	428693440.00	278549088.00	63941456.00	88087280.00	179615296.00	71679080.00	44900564.00	101442360.00	95234880.00	74061712.00	95709536.00	36157988.00	31392582.00	22180038.00	54451716.00	166140736.00	286275136.00	207518768.00	202419792.00	152282064.00	63068896.00
linoleoyl ethanolamide	377235.00	291527.00	203312.00	155830.00	156269.00	247434.00	442445.00	505804.00	314039.00	495334.00	274639.00	182605.00	202237.00	300076.00	213382.00	275187.00	201092.00	167384.00	326719.00	326857.00	287275.00	280749.00	288682.00	269459.00	233649.00	539590.00	390274.00	727701.00	232513.00	161703.00	134546.00	198935.00	173224.00	244318.00	155349.00	135358.00	238455.00	214268.00	163465.00	403568.00	221944.00	169614.00	296758.00	155689.00	83208.00	89541.00	99603.00	135750.00	71012.00	98777.00	133305.00	106824.00	42533.00	85121.00	241355.00	181420.00	198411.00	172412.00	123498.00	185994.00
malate	5780779.00	6067749.00	6297161.00	6970931.00	7409371.00	6117107.00	5925695.00	12447046.00	5257916.00	6112363.00	9840041.00	4476595.00	7124685.00	7881030.00	3741722.00	5540333.00	5925839.00	6941272.00	5772103.00	9027146.00	7797864.00	4198573.00	6800243.00	5502349.00	5879789.00	9454938.00	3251090.00	18725768.00	3524098.00	4728145.00	7582794.00	9393466.00	8143220.00	4521213.00	3818028.00	6157298.00	6345886.00	3134644.00	4479546.00	8390532.00	5707842.00	6095909.00	4137633.00	5270568.00	3056813.00	3181483.00	6423658.00	4865568.00	5340419.00	3484665.00	3134300.00	5242210.00	5297123.00	3560964.00	4258275.00	3386312.00	4535744.00	5546555.00	4822977.00	5142499.00
margarate (17:0)	76363600.00	91006096.00	63462292.00	35632460.00	64804440.00	67709088.00	108034528.00	165416160.00	72812880.00	188197888.00	112705216.00	57417500.00	52941592.00	93421336.00	35760336.00	80603616.00	77740808.00	35590896.00	79489432.00	54013688.00	41980976.00	85190640.00	60405396.00	90299672.00	72776736.00	92172408.00	87853192.00	158271120.00	35892104.00	63958384.00	42210872.00	65223276.00	44515448.00	34528304.00	67232272.00	38181104.00	56812388.00	33146060.00	73272320.00	60846712.00	58721128.00	26927464.00	31124172.00	38873948.00	32690240.00	18738714.00	21188708.00	24575512.00	24760636.00	30773384.00	19414040.00	15083546.00	12199626.00	15820949.00	62171952.00	50432900.00	44000984.00	43548092.00	47592256.00	23968956.00
mead acid (20:3n9)	5479078.00	8914630.00	8484988.00	4185555.00	5316442.00	7421350.00	15999744.00	13171133.00	6842491.00	16938532.00	8925322.00	6426992.00	6866224.00	8943927.00	5069526.00	7528107.00	6256396.00	3500681.00	7445592.00	9265466.00	5570021.00	6234191.00	7832961.00	14330950.00	5676293.00	6206510.00	7475621.00	17882644.00	4361392.00	4398933.00	10467555.00	3992336.00	3697987.00	3857514.00	5086159.00	5927407.00	4727579.00	6760581.00	4401160.00	6102148.00	6606934.00	1662121.00	3481014.00	6491959.00	4625968.00	2807068.00	2519317.00	2742588.00	6777900.00	3879986.00	2380816.00	4980904.00	10356180.00	4019409.00	4574486.00	5760448.00	3570562.00	3571750.00	2602266.00	2570968.00
methyl glucopyranoside (alpha + beta)	55216.00	39895.00	62796.00	165902.00	362965.00	33310.00	39941.00	125147.00	34705.00	94301.00	84543.00	74471.00				279075.00	22104.00	121321.00		360534.00	76679.00			67801.00	133146.00			406312.00	37745.00	158780.00		89248.00	35056.00	36732.00		51086.00	28354.00	67862.00	40367.00	38492.00				40855.00	61419.00		42969.00	102023.00	62678.00	297190.00	133733.00		43653.00		107618.00	45954.00			39613.00	
methyl-4-hydroxybenzoate sulfate	27103252.00	488446.00	2010980.00	9499816.00	8677549.00	229773.00	4375414.00	760853.00	14868906.00	162883.00	841731.00	473031.00	2180622.00	8490840.00	198761.00	276990.00	649383.00		239065.00	114730.00	5025220.00	8181028.00		3921652.00	5995821.00	5802908.00	42778.00	25609.00	4868954.00	72160.00	581586.00		7690486.00	6423075.00	608719.00	14633552.00	65556.00	9463925.00	377990.00	16752039.00	46130.00	522391.00	1415952.00	674020.00	36356.00	39210.00	265870.00	331010.00	93402.00	755769.00	88813.00	48063.00	187301.00	41982.00	1476258.00	224048.00	291579.00	465723.00	68814.00	61141.00
myristate (14:0)	125489696.00	416582112.00	342062144.00	116461880.00	175745360.00	469868224.00	578760896.00	759280128.00	249228928.00	585811456.00	398436192.00	233024944.00	185904480.00	372983232.00	245309232.00	211707856.00	215947008.00	203535760.00	356641952.00	206793664.00	206530608.00	179899664.00	252861936.00	588980096.00	326922368.00	222774608.00	231172576.00	516596000.00	115267032.00	276217440.00	234882944.00	346986176.00	179566064.00	137515520.00	344846656.00	175017104.00	294238368.00	176147936.00	271161984.00	383716672.00	432900480.00	87642792.00	91469760.00	176135152.00	120297088.00	48794776.00	142847184.00	109849792.00	171765376.00	112783320.00	85782544.00	59050580.00	50405096.00	75483568.00	212981536.00	254050864.00	208913872.00	286913312.00	157613184.00	98603920.00
myristoleate (14:1n5)	27615012.00	83971824.00	82055192.00	16349772.00	21868362.00	119352120.00	88312464.00	178403456.00	37933064.00	53965392.00	61871120.00	28700724.00	31432212.00	79097784.00	79453272.00	37300412.00	21557664.00	31729520.00	66137244.00	41750100.00	51159716.00	31438120.00	47994736.00	96625064.00	34269056.00	45736772.00	26147366.00	45507248.00	16193289.00	30208328.00	46686048.00	41314688.00	32704116.00	20093116.00	32513674.00	30760964.00	35398344.00	40121688.00	28542468.00	63380764.00	48070072.00	5441439.00	10667410.00	21648812.00	10576928.00	3849643.00	14426484.00	18356492.00	19450116.00	15802529.00	2990085.00	6331139.00	7280809.00	6320389.00	23165244.00	30834328.00	28050896.00	41229364.00	12606563.00	11705519.00
N-(2-furoyl)glycine					34481.00					30264.00										28545.00											26339.00			18384.00							57245.00	46467.00		130415.00	42162.00	32244.00	653769.00	372151.00	30820.00			25366.00	112532.00	63133.00	134466.00		44480.00	21221.00		2766608.00
N-acetyl-beta-alanine	124290.00	220212.00	163292.00	171654.00	193950.00	235582.00	264368.00	255804.00	194137.00	229747.00	360729.00	293761.00	222734.00	242188.00	175056.00	173057.00	169631.00	165941.00	151766.00	202200.00	176236.00	238089.00	327103.00	221805.00	212225.00	285727.00	241139.00	286806.00	194965.00	235209.00	186886.00	188465.00	291855.00	133512.00	197387.00	190094.00	212984.00	197976.00	183810.00	160499.00	135678.00	114407.00	180215.00	177244.00	152482.00	119484.00	215944.00	135951.00	252071.00	127175.00	149358.00	156040.00	68542.00	103458.00	132039.00	156172.00	206488.00	208333.00	218180.00	143596.00
N-acetylcitrulline	74061.00	141379.00	105162.00		44608.00		93188.00	39335.00		118100.00	51478.00	42190.00	85079.00				60546.00	64672.00	80711.00	30192.00		140021.00	113842.00		97787.00			106716.00	239895.00						85510.00		36666.00		41524.00	22973.00	37663.00				54070.00	705069.00		40256.00	34734.00				32609.00		44754.00		93804.00		82670.00	58022.00
N-acetylglutamine	127367.00	204364.00	165216.00	102604.00	163387.00	134322.00	164277.00	138525.00	127698.00	195122.00	125138.00	121756.00	100079.00	108544.00	123614.00	94198.00	125990.00	141308.00	145647.00	168237.00	135465.00	146720.00	209012.00	109513.00	137758.00	147822.00	98465.00	142754.00	207845.00	86020.00	106514.00	152681.00	131513.00	84850.00	131058.00	171762.00	134979.00	134729.00	252821.00	171061.00	51826.00	160302.00	81874.00	157819.00	84679.00	186154.00	108054.00	87519.00	122934.00	71621.00	123239.00	111747.00	188632.00	92810.00	125137.00	106715.00	237699.00	97970.00	172801.00	118922.00
N-acetylglycine	453308.00	1564912.00	2110960.00	6089720.00	1458723.00	4461126.00	3550239.00	2126375.00	2406582.00	1504481.00	1571023.00	1110880.00	870780.00	1530102.00	1002005.00	1273797.00	2131260.00	426224.00	436618.00	1790828.00	661535.00	3534568.00	2807046.00	4897263.00	923006.00	1215449.00	1504447.00	2234024.00	1162156.00	616793.00	1232953.00	1087218.00	1486444.00	581401.00	775174.00	1644646.00	1781910.00	868809.00	1940628.00	2062751.00	628347.00	710786.00	687716.00	584441.00	423306.00	295708.00	1932695.00	697603.00	724334.00	286424.00	626201.00	474308.00	918384.00	1802753.00	1745262.00	487769.00	810254.00	682436.00	1423731.00	370163.00
N-acetylhistidine	96802.00	103089.00	85185.00	88528.00	75443.00	116596.00	119747.00	94164.00	73462.00	90558.00	95463.00	102947.00	91099.00	53319.00	78341.00	76496.00	78063.00	64521.00	78207.00	89870.00	50730.00	74991.00	85842.00	61807.00	62874.00	70165.00	85477.00	46213.00	149158.00	80482.00	46032.00	63973.00	94907.00	42898.00	61093.00	84422.00	119539.00	75192.00	130428.00	112256.00	75021.00	69595.00	45550.00	51024.00	66257.00	91196.00	45811.00	76623.00	256156.00	33307.00	54319.00	34843.00	67452.00	29320.00	71609.00	41882.00	112343.00	40322.00	92731.00	51608.00
N-acetylisoleucine	57427.00	65597.00	91886.00	74329.00	85032.00	77567.00	85996.00	152667.00	67952.00	124269.00	126274.00	75827.00	92667.00	107848.00	63248.00	70452.00	103623.00	57552.00	85769.00	84977.00	96938.00	142405.00	67710.00	87173.00	58403.00	123636.00	37932.00	95815.00	85768.00	105521.00	68813.00	106758.00	74323.00	32321.00	71325.00	108713.00	85167.00	35688.00	80303.00	102269.00	97781.00	62410.00	45358.00	114060.00	39485.00	45104.00	59768.00	61851.00	48733.00	37038.00	65412.00	75697.00	75613.00	46868.00	63949.00	49425.00	86997.00	62021.00	108486.00	68290.00
N-acetylleucine	86438.00	91403.00	114363.00	61059.00	94387.00	69071.00	88800.00	205353.00	63785.00	119712.00	118516.00	87002.00	104184.00	120619.00	56742.00	83570.00	95850.00	75932.00	74759.00	78497.00	71171.00	164088.00	95373.00	78895.00	66494.00	108679.00	41838.00	133352.00	91952.00	87773.00	49149.00	116554.00	51566.00	29376.00	70100.00	93068.00	62591.00	71485.00	77321.00	75028.00	95143.00	88909.00	52215.00	84857.00	64065.00	64348.00	56302.00	43642.00	86907.00	36695.00	54885.00	45045.00	76970.00	40673.00	58032.00	66469.00	68256.00	46958.00	103307.00	61922.00
N-acetylmethionine	312814.00	352090.00	397676.00	305952.00	300284.00	336831.00	341835.00	588000.00	375287.00	375853.00	360215.00	249414.00	247339.00	415825.00	219549.00	216510.00	319126.00	293373.00	331235.00	591193.00	280396.00	339617.00	416254.00	321912.00	243945.00	393725.00	314112.00	473661.00	291564.00	341583.00	249542.00	339308.00	316914.00	255879.00	233005.00	413200.00	333724.00	212594.00	302659.00	298437.00	189810.00	246999.00	221472.00	230844.00	192491.00	135376.00	127563.00	174841.00	192881.00	197317.00	211513.00	269356.00	162909.00	234960.00	211160.00	159471.00	348685.00	302693.00	341196.00	275586.00
N-acetylphenylalanine	98896.00	220031.00	140846.00	129014.00	115904.00	107487.00	147119.00	222494.00	105081.00	161613.00	116420.00	136099.00	178632.00	112391.00	105836.00	96312.00	121838.00	128104.00	193591.00	117390.00	116263.00	126175.00	168842.00	82528.00	114788.00	114263.00	93291.00	142543.00	217684.00	105294.00	98410.00	133106.00	98808.00	73429.00	94348.00	125911.00	162227.00	104506.00	204147.00	104953.00	142270.00	106428.00	99572.00	96302.00	94750.00	268734.00	115918.00	80302.00	95163.00	78593.00	87650.00	83229.00	245577.00	79260.00	100757.00	87347.00	175704.00	78372.00	149912.00	169093.00
N-acetyltaurine	431867.00	423059.00	520116.00	421341.00	405084.00	591576.00	392878.00	611040.00	531376.00	381525.00	705381.00	399648.00	377669.00	625846.00	486101.00	415931.00	314005.00	295025.00	437297.00	438020.00	252332.00	448845.00	439779.00	417459.00	269611.00	571467.00	568220.00	277660.00	380441.00	264806.00	426942.00	512059.00	239007.00	297967.00	306838.00	390460.00	442540.00	380997.00	230158.00	578373.00	161308.00	514883.00	350085.00	359409.00	240214.00	298422.00	648544.00	266630.00	202600.00	193179.00	324862.00	1293155.00	269434.00	381012.00	394455.00	321747.00	848959.00	186451.00	377959.00	536312.00
N-acetyltryptophan	146915.00	97171.00	58577.00	157381.00	158542.00	192095.00	100066.00	165760.00	106505.00	230545.00	99972.00	111127.00	189195.00	111064.00	179364.00	69950.00	129690.00	90812.00	127744.00	151084.00	178868.00	60110.00	119173.00	163043.00	131815.00	95485.00	149719.00	141316.00	87288.00	104605.00	143029.00	156067.00	73925.00	87574.00	53040.00	107866.00	235115.00	162138.00	275945.00	223497.00	200560.00	137554.00	176927.00	178282.00	151637.00	350763.00	162110.00	40047.00	85894.00	70624.00	44266.00	63759.00	121835.00	124592.00	111478.00	55596.00	146708.00	108912.00	152184.00	215050.00
N-acetyltyrosine	34864.00	95392.00	73320.00	33132.00	35297.00	29517.00	61410.00	69913.00	47448.00	70188.00	63836.00	52972.00	108360.00	37755.00	35805.00	46579.00	36470.00	63216.00	127941.00	28706.00	42842.00	52282.00	73247.00	32779.00	90398.00	34365.00		46555.00	94931.00	39019.00	30348.00	47479.00	42754.00	32177.00	34238.00	47477.00	47174.00	44610.00	71313.00	50633.00	38631.00	40794.00		35451.00	37519.00	84458.00	35227.00		54096.00	28358.00	30777.00	51463.00	80785.00	34715.00	29173.00	37753.00	48915.00	32321.00	64746.00	39413.00
N-acetylvaline	146352.00	135933.00	144416.00	98193.00	131334.00	154219.00	143842.00	249859.00	134576.00	153791.00	153120.00	134073.00	129137.00	181265.00	113380.00	106546.00	139266.00	100564.00	142935.00	202838.00	109485.00	165236.00	123680.00	113473.00	108384.00	144857.00	104473.00	166750.00	121978.00	125903.00	115478.00	144573.00	119041.00	66066.00	105240.00	144897.00	137813.00	105797.00	131056.00	146247.00	98422.00	102550.00	88629.00	99615.00	90956.00	85046.00	98663.00	92357.00	115081.00	87564.00	72096.00	106552.00	76570.00	70465.00	96336.00	102619.00	131885.00	107570.00	130437.00	116470.00
N-formylmethionine	543994.00	629804.00	635274.00	668531.00	597933.00	680466.00	686673.00	893972.00	687546.00	653773.00	735049.00	538268.00	613388.00	608047.00	430746.00	459445.00	654557.00	532879.00	719603.00	1064826.00	469450.00	661474.00	675074.00	612969.00	627727.00	784972.00	473128.00	718927.00	605015.00	619097.00	552674.00	510172.00	590648.00	348082.00	494774.00	461662.00	642604.00	529914.00	486764.00	450106.00	479909.00	425070.00	393788.00	397504.00	362987.00	291940.00	445919.00	475739.00	422026.00	357824.00	380470.00	520763.00	351871.00	346479.00	478109.00	395955.00	635306.00	511957.00	546552.00	411887.00
N-formylphenylalanine	46178.00	51705.00	18044.00	50240.00	24227.00		15680.00	105111.00	43079.00	33476.00		47763.00		34097.00	37295.00	36638.00	42916.00	57906.00	57188.00	23621.00	50225.00	53173.00		57381.00	40589.00	39655.00		27470.00	41623.00	29574.00		81414.00		37156.00		99826.00	36373.00	54348.00	31606.00		39692.00	40909.00					48754.00		49481.00		23812.00		40105.00			34843.00	45773.00		32651.00	31426.00
N-linoleoylglycine	113404.00		130235.00	85362.00	134229.00	75811.00		368421.00	180944.00	200147.00	198274.00			65461.00		222573.00				271935.00	187681.00	215485.00	350694.00	208469.00	105385.00	521665.00		213939.00		55666.00	91774.00	83301.00	273613.00	87491.00	65004.00	65718.00	108843.00	71091.00	193905.00	254621.00	108865.00	79718.00	99893.00	113748.00			48788.00	64233.00						72740.00	99986.00		114166.00		91879.00	
N-oleoyltaurine	247678.00	151399.00	227252.00	211692.00	87738.00			477307.00	177614.00		381377.00	121675.00	154552.00	77859.00	157185.00	129942.00	299712.00		130211.00	277719.00	235410.00	192751.00	165868.00		83469.00	443586.00	208583.00	286970.00	133017.00		253357.00	100453.00		126838.00	90292.00		110898.00	115325.00		145223.00	128836.00		347921.00	79788.00			97754.00	56571.00	41455.00				116764.00	50198.00	139260.00		111667.00	74251.00		76577.00
N-palmitoylglycine	366285.00	398342.00	479781.00	258038.00	384817.00	336042.00	509966.00	554312.00	609488.00	760370.00	436708.00	260793.00	278613.00	335619.00	275334.00	396730.00	335316.00	208682.00	391718.00	447450.00	576305.00	334422.00	613395.00	564253.00	358770.00	816879.00	306631.00	824926.00	307601.00	290483.00	370232.00	338715.00	361898.00	241606.00	258403.00	326734.00	454646.00	198283.00	457451.00	325300.00	397709.00	185997.00	198712.00	272459.00	160190.00	129917.00	233712.00	187876.00	189280.00	127742.00	216877.00	146883.00	197485.00	282372.00	351697.00	229620.00	301762.00	224240.00	320706.00	182733.00
N6-acetyllysine	360204.00	533490.00	360948.00	314276.00	362275.00	491849.00	414042.00	509421.00	426230.00	405239.00	385560.00	390071.00	355473.00	501994.00	335365.00	348888.00	329790.00	314900.00	509069.00	396668.00	282901.00	406274.00	344714.00	405209.00	369374.00	377269.00	281742.00	396967.00	347655.00	362059.00	300542.00	368824.00	376595.00	257438.00	270110.00	434728.00	413431.00	319838.00	337897.00	384336.00	253824.00	346068.00	291385.00	306350.00	285201.00	208854.00	277267.00	285660.00	281952.00	325420.00	234354.00	334502.00	223767.00	235215.00	286233.00	274127.00	370930.00	269541.00	249101.00	325636.00
N6-carbamoylthreonyladenosine	75193.00	77949.00	75641.00	74889.00	89404.00	98402.00	101597.00	123492.00	82078.00	88242.00	80572.00	69262.00	85867.00	83945.00	71695.00	62757.00	83465.00	63155.00	100702.00	78574.00	56488.00	82577.00	99359.00	81897.00	81923.00	79937.00	72401.00	98255.00	82579.00	96789.00	63562.00	61759.00	94474.00	54532.00	57695.00	74093.00	88069.00	72105.00	70154.00	92199.00	64023.00	46158.00	55000.00	51491.00	42427.00	34094.00	73629.00	63074.00	49957.00	55504.00	59073.00	65554.00	37577.00	55315.00	68215.00	38457.00	73063.00	63907.00	51451.00	63776.00
N6-succinyladenosine	48967.00	40806.00	36780.00	44233.00	64711.00	44191.00	48806.00	71299.00	45935.00	38388.00	42049.00	38477.00	38949.00	41793.00	40119.00	37868.00	37868.00	38339.00	47078.00	49836.00	37786.00	40312.00	44311.00	35372.00	37551.00	42483.00	36829.00	52504.00	35551.00	40225.00	43223.00	45553.00	56351.00		30441.00	51449.00	36838.00	25886.00	52847.00	68297.00	31893.00			21352.00	25149.00	23204.00	32942.00	37639.00	35329.00	28417.00	33239.00	45969.00		28808.00	38307.00		37459.00	34398.00	32340.00	29050.00
nonadecanoate (19:0)	4866918.00	4397002.00	3782538.00	2956706.00	4401475.00	3978533.00	5000357.00	7910627.00	4973595.00	8711168.00	6065237.00	3912530.00	3263257.00	4217301.00	2808547.00	4704466.00	5118825.00	2562309.00	4312436.00	4661270.00	3800749.00	7356240.00	4054356.00	6181623.00	5033637.00	8347567.00	5319753.00	9509812.00	3029124.00	5198107.00	2825584.00	4980981.00	3610750.00	3278063.00	5692756.00	3604336.00	4103710.00	3080073.00	6297794.00	4357187.00	4383612.00	2740998.00	3228347.00	3776385.00	3056076.00	2117984.00	2476994.00	2233149.00	2371154.00	2678932.00	2605269.00	1968069.00	2064397.00	1995884.00	4722003.00	3338450.00	3567774.00	3661370.00	2686722.00	2704952.00
o-cresol sulfate	88276.00			339670.00	55157.00					20015.00		41333.00										97894.00				186620.00			190979.00		250684.00		53152.00	286860.00				286697.00			30884.00			416978.00	64096.00		601211.00	32447.00			222805.00	113371.00	283428.00	417125.00	51865.00		406423.00			443214.00
O-methylcatechol sulfate	110681.00	38350.00	63685.00	285394.00	1524083.00	26315.00		36372.00		232374.00	51005.00	103679.00			82074.00	98580.00		263649.00	38094.00	304419.00				26987.00		68953.00			160728.00	32874.00	664905.00		391052.00	130042.00	65854.00			53964.00	42507.00		390855.00	120446.00	673671.00	845110.00	310677.00	676954.00	2492590.00	322176.00	693542.00	584478.00	701950.00	80262.00	908879.00	699784.00	1739339.00	192527.00	864431.00	343070.00	46415.00	5911193.00
O-sulfo-L-tyrosine	1014586.00	1212477.00	989730.00	794568.00	971225.00	730039.00	1025030.00	1434018.00	800751.00	700718.00	899145.00	1169675.00	787098.00	994928.00	708792.00	1280196.00	928860.00	1084238.00	1141103.00	1095808.00	463435.00	881300.00	1016952.00	847274.00	727998.00	849736.00	930674.00	1221682.00	858723.00	898486.00	777593.00	800409.00	1522987.00	446171.00	582445.00	1044069.00	1032003.00	678356.00	780461.00	1215536.00	487506.00	577405.00	688942.00	560804.00	636035.00	370255.00	776662.00	394748.00	556943.00	646528.00	544619.00	922417.00	571138.00	620281.00	851734.00	524121.00	701315.00	909784.00	636572.00	617579.00
octadecanedioate	1693325.00	1402575.00	1200478.00	1514871.00	1921271.00	1004301.00	1498007.00	4677172.00	1552076.00	507614.00	3343749.00	1010791.00	800753.00	1915165.00	1303997.00	1756039.00	1673724.00	516256.00	1370144.00	953723.00	1090817.00	3869960.00	957509.00	1345967.00	1270778.00	11281165.00	1733445.00	5384878.00	458588.00	1211967.00	649997.00	1369507.00	2358274.00	530611.00	2582328.00	1022374.00	968238.00	908607.00	1962666.00	992554.00	1144745.00	241281.00	906239.00	743520.00	601973.00		722933.00	686746.00	277155.00	373297.00	693780.00	373263.00	1457921.00	294394.00	1030764.00	798014.00	720175.00	1224475.00	294143.00	598340.00
oleate/vaccenate (18:1)	4337191424.00	5398240256.00	5638413312.00	2932332032.00	3683425024.00	5687600640.00	7084024320.00	8651026432.00	4632473088.00	7599751168.00	6626411520.00	3837166592.00	3383315456.00	6569951232.00	3641939712.00	5129817600.00	3912300288.00	3238636032.00	5509609984.00	4675315712.00	3676526080.00	5016126976.00	4125954304.00	6296248832.00	4021103104.00	5145974784.00	5726818304.00	7344199680.00	2503395328.00	4126488832.00	4762464768.00	4196037120.00	3214444032.00	2324263424.00	4093049088.00	2768885504.00	4085276672.00	2633506560.00	5004461568.00	5752423424.00	4250809856.00	1277998976.00	2799687424.00	2309435392.00	1791966336.00	792701376.00	1663957376.00	1737096576.00	1970587136.00	1926885632.00	778800064.00	722077696.00	787289536.00	1005242240.00	3794893056.00	3222145280.00	3245420544.00	3112529408.00	2275742464.00	1342375552.00
olmesartan								6763097.00																																																				
omeprazole																							23565.00																			1296532.00	1976441.00														205159.00			91199.00
oxalate (ethanedioate)	7580621.00	9702119.00	8705918.00	7358769.00	7275122.00	11904269.00	8910874.00	8447960.00	7473938.00	6510348.00	8673201.00	11603706.00	1096052.00	2188135.00	8839638.00	12691063.00	8463585.00	6438495.00	5921554.00	10594445.00	7000269.00	11142032.00	6159534.00	11212912.00	6017198.00	9488795.00	6513534.00	6335405.00	5692698.00	6811614.00	2028211.00	9014147.00	4471701.00	10050327.00	6192969.00	6944541.00	6868457.00	5427009.00	7544878.00	9509071.00	720858.00	6411354.00	7634436.00	10953070.00	5158083.00	7540047.00	7116702.00	4393694.00	7270097.00	7459826.00	8171515.00	781486.00	5437811.00	967064.00	5707425.00	8923909.00	11040216.00	8341565.00	8194722.00	6576966.00
p-cresol sulfate	25489076.00	7139956.00	18156216.00	34095112.00	271727008.00	30238442.00	4423613.00	32227460.00	1438495.00	33891000.00	20936158.00	8613230.00	12712094.00	8132800.00	1405790.00	6773569.00	2906778.00	215711.00	36182416.00	7112105.00	1221316.00	3530418.00	32912144.00	89052080.00	58967536.00	286803.00	374437.00	990453.00	166724944.00	19936582.00	42321264.00	623108.00	171513.00	1705455.00	8117515.00	1072174.00	9854551.00	3473304.00	539181.00	6943518.00	1285984.00	166687488.00	75697224.00	122878736.00	21851130.00	117998024.00	2056943.00	1596144.00	306771136.00	148415120.00	128557584.00	1011026.00	19622220.00	2262743.00	211076576.00	145880240.00	247160384.00	25635090.00	1749725.00	30284418.00
p-cresol-glucuronide				87283.00	390456.00	43714.00	36016.00	78266.00								22533.00			23183.00				30939.00	216178.00					418577.00													353753.00	492158.00	111048.00		174266.00			1839358.00	1536557.00	223265.00		34508.00		316747.00	2063800.00	501024.00			49678.00
palmitate (16:0)	2935386880.00	3710221824.00	3705294336.00	2239376640.00	2746949376.00	3498989056.00	4846254080.00	5288653824.00	3130420992.00	5443397120.00	4128214528.00	2762609664.00	2467511552.00	3935786240.00	2422530816.00	3675144704.00	2992923136.00	2262981120.00	3509090304.00	2664006400.00	2167297792.00	2850523904.00	2882607360.00	4090673664.00	2947889408.00	3298628608.00	3954961664.00	5072182784.00	2096805632.00	2613150720.00	3169328640.00	2905554176.00	2191225344.00	1745885952.00	2865408768.00	2014526592.00	3012384512.00	2246531584.00	2943681536.00	3384457216.00	3545015040.00	1223438464.00	1773107712.00	1680905344.00	1515495424.00	873131200.00	1631379328.00	1353777536.00	2010223232.00	1515320192.00	1020028800.00	877205952.00	790422464.00	1117073536.00	2620770048.00	2815465984.00	2260576512.00	2182860288.00	2300421376.00	1366526976.00
palmitic amide	31052360.00	20088184.00	23680036.00	19291732.00	33927816.00	21589274.00	20401412.00	31619188.00	28368732.00	61868748.00	46112608.00	28892900.00	32966814.00	18818064.00	15391401.00	35285680.00	33091224.00	31760014.00	44535476.00	43048692.00	25066014.00	40200116.00	32758924.00	37839000.00	29733218.00	43223112.00	25283900.00	37276048.00	25240744.00	36617588.00	35180176.00	20070888.00	16999592.00	21455012.00	30110034.00	30453052.00	21305888.00	16177893.00	28846680.00	24237000.00	25212736.00	46682424.00	14596399.00	55720208.00	24567020.00	22419186.00	17270662.00	45322604.00	23020112.00	17020528.00	30879394.00	21116282.00	33642352.00	29247930.00	42628648.00	31123080.00	30011976.00	26300196.00	20198428.00	20590276.00
palmitoleate (16:1n7)	303871072.00	1045570624.00	1340653056.00	264473840.00	261381232.00	1513436160.00	1581620864.00	2004205952.00	667449920.00	1306312064.00	807386240.00	549730432.00	472178912.00	1270393856.00	751188544.00	535750016.00	362700960.00	452040512.00	1125547392.00	487473664.00	588832512.00	383352864.00	699872384.00	1413982080.00	489031232.00	470835488.00	658359424.00	869456704.00	254422224.00	386454272.00	1075586432.00	620681728.00	392151648.00	246856752.00	448348704.00	346706656.00	497663296.00	588128640.00	460159232.00	1189644288.00	951733824.00	82128208.00	252541296.00	247911280.00	127798928.00	45169176.00	225137088.00	227388480.00	375116352.00	179861680.00	54448616.00	81375552.00	137162592.00	105712336.00	339036384.00	469612000.00	391759392.00	521175488.00	171928864.00	135609680.00
palmitoyl ethanolamide	980122.00	984931.00	610096.00	653143.00	762398.00	915011.00	1420500.00	1297581.00	855932.00	1794403.00	828018.00	793237.00	884944.00	1085670.00	885308.00	804716.00	759706.00	624627.00	1153378.00	893021.00	899352.00	730356.00	981077.00	1221267.00	931584.00	1171487.00	939527.00	1730829.00	789771.00	719789.00	801375.00	731841.00	718121.00	622402.00	614362.00	609460.00	798358.00	886308.00	588047.00	1115645.00	893094.00	630073.00	906469.00	700171.00	545257.00	425058.00	459714.00	530719.00	488011.00	551109.00	609418.00	580342.00	563962.00	495751.00	831921.00	702075.00	748736.00	576779.00	510040.00	751064.00
pantothenate	1272506.00	1194546.00	966735.00	1266654.00	4283020.00	744566.00	1470497.00	2206635.00	665189.00	1065953.00	692416.00	1849950.00	599104.00	941272.00	1119037.00	1203009.00	565768.00	985676.00	895600.00	1153666.00	1113777.00	1300839.00	3751686.00	3018246.00	1235914.00	660448.00	933764.00	1219753.00	990532.00	1513070.00	1192874.00	1070795.00	784736.00	544226.00	721285.00	1055187.00	862260.00	1502818.00	1366047.00	1192418.00	687851.00	541810.00	1669830.00	1239328.00	589644.00	509667.00	686231.00	409894.00	1434824.00	955986.00	498308.00	372652.00	1315815.00	399526.00	887775.00	601826.00	1866903.00	1454304.00	1130111.00	544321.00
paraxanthine	412784.00	294866.00	546604.00		2553959.00	237784.00	789984.00	1145079.00	635719.00	1788392.00	335101.00	1300494.00	1562083.00	161800.00	541058.00	479353.00	58983.00	812742.00	723418.00	435740.00	296526.00	128933.00	326280.00	213187.00		1718321.00		87596.00	153797.00			95106.00	64340.00	1516792.00	2237369.00		109321.00	1047610.00	2812699.00		624269.00	880918.00	455173.00	240081.00	205205.00	1075835.00	4476150.00	1512293.00	122387.00	222399.00	274556.00	2287672.00	2660440.00	451571.00	992406.00	94553.00	1054841.00	266638.00	273876.00	1680819.00
pentadecanoate (15:0)	29840512.00	63706848.00	56913608.00	24720060.00	35973384.00	68103304.00	58608988.00	91243264.00	51259356.00	87068848.00	58423000.00	38188024.00	40164684.00	51965560.00	43344392.00	36741440.00	48415020.00	42055152.00	54204160.00	28065304.00	32840842.00	29675180.00	46832304.00	67598320.00	50470376.00	30926564.00	37338352.00	73257976.00	28730750.00	54309804.00	40916208.00	53723276.00	31696288.00	31618114.00	61345884.00	37171928.00	53932380.00	33199550.00	44920636.00	47422288.00	54775968.00	31991598.00	28925956.00	32360408.00	39019768.00	22205164.00	27150430.00	27778142.00	36649232.00	29742226.00	26233622.00	21557090.00	19595364.00	25069440.00	45435208.00	37198816.00	41352920.00	45985000.00	39412180.00	30954116.00
phenol sulfate	15062688.00	43490816.00	33424372.00	13188019.00	11786596.00	58010588.00	9349178.00	44794580.00	17766956.00	11212634.00	44365792.00	95710176.00	11548514.00	12109529.00	65888376.00	28133870.00	6103708.00	42769172.00	22945624.00	78579984.00	8091662.00	19172822.00	780464.00	9915618.00	15196863.00	74369088.00	5640600.00	11514649.00	12549044.00	30858792.00	4624178.00	11975098.00	8352594.00	50955128.00	22665428.00	11264803.00	18798656.00	50033744.00	4265529.00	6865817.00	137690576.00	122431408.00	19121288.00	9030249.00	14034850.00	86036144.00	4444682.00	945706.00	146558336.00	80781416.00	50974556.00	1519981.00	5180353.00	40330632.00	10099398.00	9338184.00	31874326.00	23194108.00	69368728.00	17916312.00
phenyllactate (PLA)	745014.00	545232.00	417070.00	718237.00	345538.00	535200.00	574449.00	646603.00	433273.00	532019.00	918068.00	1528421.00	850798.00	567631.00	595991.00	774564.00	714427.00	736116.00	898062.00	2209605.00	345598.00	753591.00	323656.00	385511.00	526223.00	308272.00	524234.00	971806.00	893466.00	618926.00	381992.00	689004.00	411712.00	357874.00	880830.00	361385.00	888459.00	525015.00	380179.00	442905.00	1665692.00	528886.00	392360.00	218159.00	738882.00	752000.00	2141666.00	1137882.00	1392759.00	264713.00	422132.00	610902.00	1759386.00	435275.00	333751.00	364329.00	637832.00	298951.00	538776.00	576277.00
phosphate	34994840.00	38942280.00	35836048.00	40376476.00	36600248.00	37408672.00	33734536.00	40303448.00	35657712.00	39457920.00	35540256.00	39478080.00	36455640.00	35862040.00	36035364.00	38550692.00	34706384.00	35377928.00	37584668.00	39728828.00	37348600.00	37836352.00	34949260.00	39880540.00	35657096.00	39642992.00	34419068.00	41721692.00	36844896.00	38085340.00	33621552.00	39706216.00	36574088.00	43017588.00	33666496.00	39784316.00	31107596.00	40554532.00	37200628.00	41165204.00	36100508.00	36707008.00	38687448.00	40328032.00	33411024.00	31885200.00	35012880.00	34575772.00	34725796.00	37408240.00	34652192.00	32191628.00	33471432.00	36604428.00	34813736.00	38940380.00	36146152.00	36978444.00	36824792.00	39329240.00
phosphoethanolamine	52358.00	30332.00	68382.00	126354.00	84502.00	47261.00	49423.00	108591.00	46736.00	63668.00	70801.00	78216.00	20310.00	79598.00	76185.00	58027.00	47177.00	112737.00	33283.00	52368.00	97293.00	64142.00	36321.00	76199.00	32132.00	56976.00	58496.00	103274.00	51321.00	51901.00	89242.00	167306.00	116295.00	62001.00	54044.00	114151.00	93252.00	65796.00	52502.00	84462.00	53867.00	49129.00	55809.00	75053.00	52046.00	78541.00	62358.00	51180.00	52505.00	47174.00	59887.00	41269.00	46511.00	81079.00	51231.00	73340.00	61790.00	69521.00	40242.00	92754.00
pipecolate	77855.00	44332.00	42855.00	68168.00	86896.00	138315.00	71754.00	124512.00	30974.00	91232.00	104523.00	68567.00	65504.00	159137.00	73410.00	39606.00	64380.00	50827.00	74421.00	277560.00	58383.00	42979.00	25885.00	75018.00	68200.00	42617.00	147153.00	143238.00	105975.00	85822.00	62273.00	62226.00	91336.00	65140.00	48849.00	131348.00	89434.00	152925.00	59984.00	47850.00	95386.00	161766.00	305734.00	51765.00	126132.00	27625.00	83373.00	56946.00	295880.00	251371.00	75469.00	71931.00	118204.00	26539.00	34432.00	187706.00	64809.00	141077.00	35559.00	115888.00
pregn steroid monosulfate	1563532.00	1448921.00	1244354.00	1845445.00	1714733.00	847228.00	1609059.00	2238994.00	2926362.00	2729694.00	3023894.00	2277857.00	1801409.00	1744259.00	4196395.00	3543463.00	2243617.00	1361009.00	1052418.00	3019204.00	1216612.00	3809084.00	769857.00	4462656.00	549683.00	1678193.00	798880.00	4878223.00	1227950.00	2568776.00	2207183.00	7203926.00	908923.00	2267447.00	4934251.00	2470846.00	3468282.00	1130373.00	2612029.00	997782.00	867863.00	1223476.00	122581.00	3039642.00	3703395.00	1314704.00	674762.00	1472675.00	374130.00	1108524.00	2767813.00	4387220.00	1460274.00	1404019.00	3020858.00	3946087.00	829979.00	3672224.00	1656235.00	5283244.00
pregnanediol-3-glucuronide	55952.00	101062.00	180245.00	186339.00	220103.00	129583.00	91197.00	154741.00	249098.00	62497.00	166601.00	83686.00	80638.00	103557.00	354018.00	96829.00	63839.00	27361.00	96798.00	148500.00	351954.00	2624972.00	27368.00	1259090.00		89752.00	59705.00	76496.00	31900.00	65837.00	83362.00	330302.00		1203220.00	118692.00	86372.00	224669.00	121474.00	106223.00	40466.00	78213.00	33820.00		200376.00	147133.00	87907.00	348609.00	911913.00	63512.00	1008060.00	54758.00	87520.00	55248.00	235414.00	141054.00	113798.00	81631.00	100076.00	37069.00	90092.00
pregnanolone/allopregnanolone sulfate																55198.00					62133.00	972218.00		206779.00										592509.00			37696.00								62534.00		242400.00	343357.00		237006.00	31884.00	91485.00		471414.00		65607.00				68891.00
pregnen-diol disulfate	4176177.00	1702310.00	4205192.00	10706844.00	5762357.00	2518236.00	4414486.00	6827682.00	6270530.00	7187943.00	5493081.00	5412011.00	4297503.00	3309327.00	12487551.00	8220850.00	4565280.00	4483906.00	2319476.00	13819228.00	4902691.00	7581591.00	2260336.00	4780361.00	2452650.00	2672048.00	3029019.00	10391928.00	4425201.00	5678192.00	5003030.00	11719797.00	8051637.00	7265865.00	8598350.00	4153080.00	5396656.00	4937817.00	2892667.00	5183062.00	3323469.00	3170882.00	1213704.00	6964539.00	6117565.00	1763962.00	1616030.00	2999812.00	589779.00	3517680.00	6547553.00	31895880.00	4456892.00	3984610.00	6252043.00	3278729.00	3045344.00	25329740.00	4137629.00	6994076.00
pregnenolone sulfate	556105.00	277813.00	219268.00	502749.00	326574.00	296054.00	470347.00	972759.00	524349.00	585273.00	610224.00	364773.00	326078.00	548812.00	968560.00	594459.00	382131.00	267120.00	204689.00	688152.00	298494.00	1349647.00	108344.00	850811.00		289976.00	136774.00	926915.00	204707.00	693097.00	291262.00	1467241.00	56318.00	552654.00	789831.00	505709.00	835739.00	169619.00	397157.00	184111.00	283795.00	290783.00		813623.00	814451.00	323198.00	92863.00	259043.00	113252.00	223528.00	527479.00	1718332.00	430132.00	414147.00	398095.00	518706.00	257946.00	564192.00	313004.00	1388249.00
proline	7987524.00	8874379.00	7972242.00	3878703.00	6630449.00	6268711.00	7097942.00	6407963.00	6660497.00	7822627.00	12883196.00	7571598.00	9452502.00	7145162.00	5639455.00	10325895.00	13355761.00	6369787.00	10802674.00	8838820.00	8496595.00	6420934.00	6855760.00	6940504.00	5955442.00	8040736.00	5474391.00	10342135.00	8588079.00	7499059.00	9014923.00	7548059.00	4259703.00	3237491.00	6082270.00	6767055.00	10639965.00	4199745.00	11732990.00	5459945.00	10042193.00	10802796.00	4229604.00	8444535.00	7519264.00	5949046.00	6100455.00	12675252.00	14339935.00	4550548.00	8949038.00	7660106.00	6865507.00	9481997.00	6250329.00	8023111.00	13326219.00	11383936.00	8848832.00	24668040.00
propionylglycine		23072.00			54475.00	26629.00			25891.00	28136.00										21819.00		37821.00		49206.00					21773.00				24640.00								42667.00	59574.00	22639.00	88334.00	52324.00	53792.00	39364.00	87421.00	53792.00		57994.00			77728.00	33833.00	28293.00	41073.00		80111.00	32163.00
propyl 4-hydroxybenzoate sulfate	2860691.00	236599.00	245468.00	1348982.00	4249091.00		760356.00	772899.00	2834395.00			99434.00	31247.00	2747526.00			305824.00		20019.00		474652.00	1287655.00		448434.00	2392276.00	2295226.00			321289.00				838260.00	1184250.00	165760.00	1077915.00		1247064.00		4145090.00			265725.00	105371.00			73943.00	46114.00	31587.00	51760.00			42828.00		34409.00					
pseudouridine	4597005.00	5669352.00	4702423.00	4197457.00	4611208.00	5595002.00	5480779.00	6192953.00	4676738.00	4964154.00	5501636.00	4867087.00	4443697.00	5218150.00	3950727.00	3329808.00	4457481.00	3826214.00	5839223.00	5590904.00	3583846.00	5674397.00	6177543.00	4714977.00	4556829.00	5834294.00	5366060.00	5151664.00	5277164.00	5425842.00	4371279.00	4097103.00	5690277.00	3921723.00	3311310.00	5434947.00	4864810.00	4098414.00	5355542.00	5358046.00	3103794.00	3234401.00	3228470.00	3117738.00	2954266.00	2197228.00	3613725.00	3829971.00	3060174.00	3447040.00	3339604.00	4408203.00	2224291.00	3178332.00	4029185.00	2433672.00	4155516.00	4012478.00	3011702.00	3886576.00
pyridoxate	519315.00	1065273.00	664788.00	1431380.00	6335618.00	652111.00	1027835.00	1660504.00	638069.00	1597272.00	1156611.00	1499379.00	930860.00	814191.00	1035363.00	584849.00	1155325.00	887797.00	648165.00	986950.00	563431.00	2605058.00	4264433.00	1976106.00	1224650.00	280933.00	1247039.00	725191.00	683400.00	1600294.00	771784.00	814987.00	529709.00	388313.00	921874.00	1005615.00	907759.00	904847.00	1544859.00	1471000.00	400000.00	618187.00	1279948.00	4701444.00	679448.00	1227076.00	2859283.00	706723.00	8690009.00	2323916.00	1031206.00	7544466.00	2710151.00	574363.00	871229.00	764111.00	11354913.00	2218939.00	7152937.00	1148786.00
S-adenosylhomocysteine (SAH)	18453.00	24818.00	25683.00		29131.00			117721.00	20451.00		22639.00			60384.00				31075.00	58510.00		50488.00		30593.00	26658.00		36878.00		40948.00		23298.00	34733.00	150846.00	20835.00			82281.00	25299.00	16104.00	58527.00	24428.00									22403.00			14377.00						20620.00		26795.00
S-methylcysteine	240349.00	214989.00	150571.00	122106.00	143659.00	205570.00	207285.00	143106.00	128542.00	235854.00	233582.00	183035.00	136873.00	146674.00	77864.00	170749.00	291346.00	120391.00	144383.00	850370.00	196261.00	158147.00	172816.00	167622.00	173165.00	147605.00	137955.00	173896.00	98506.00	148433.00	142076.00	138248.00	150967.00	117654.00	150493.00	257392.00	203675.00	90643.00	296533.00	148603.00	76857.00	227689.00	129206.00	124511.00	130225.00	67401.00	95189.00	145339.00	135271.00	279137.00	117370.00	112232.00	88909.00	101804.00	97091.00	213476.00	138523.00	114728.00	278014.00	126225.00
saccharin	172820.00		867956.00	163575.00	4665048.00		16401.00	40791.00	1314825.00	16788020.00	2883628.00	73869.00	2104368.00	386508.00	1226134.00	289144.00	286570.00	27420.00	361111.00	251339.00	1064852.00	1226213.00	165764.00	23209.00	110970.00	236270.00	78932.00		1412551.00	108672.00	94351.00	176590.00	209915.00	21587.00	1450060.00		574528.00	20677.00		110781.00							2956929.00					41395.00							22933.00	
sebacate (decanedioate)	319290.00	177552.00	186672.00	211781.00	169187.00	621789.00	127627.00	4186469.00	130193.00	93810.00	755840.00	97034.00	46737.00	264017.00	184317.00	214058.00	200120.00	50737.00	110060.00	222237.00	457281.00	2490443.00	325681.00	209666.00	137278.00	3926318.00	134102.00	415290.00	81253.00	130729.00	168317.00	167364.00	230020.00	67832.00	180597.00	175727.00	70818.00	79507.00	208785.00	102951.00	100292.00	106181.00	55093.00	157338.00	69449.00	46129.00	148147.00	112864.00	56673.00	84849.00	105807.00	54451.00	134642.00	88611.00	119635.00	112156.00	160424.00	215996.00	49386.00	147176.00
stearate (18:0)	1867063168.00	1556803968.00	1449799808.00	1221257856.00	1423041024.00	1277264384.00	1939163264.00	2239784192.00	1636456192.00	2574073344.00	1922252160.00	1321534592.00	1147308544.00	1485237120.00	793662912.00	1668960384.00	1625704704.00	872063488.00	1567039616.00	1362365824.00	1209917440.00	2209852160.00	1280153728.00	1900227456.00	1529564032.00	2417915904.00	2193860864.00	3126105856.00	1181302784.00	1416509184.00	1222756224.00	1466342528.00	1153697792.00	1022241600.00	1425912704.00	1154020608.00	1305296896.00	909170752.00	1660792832.00	1245635200.00	1629743616.00	738908736.00	956035584.00	991114240.00	855012992.00	582487744.00	775100992.00	745680832.00	733866176.00	871953664.00	614648192.00	522090784.00	486903232.00	510502944.00	1462038656.00	1323239936.00	989554240.00	1079487744.00	996984960.00	729072128.00
stearidonate (18:4n3)	856872.00	4845500.00	2608840.00	1528471.00	1856046.00	4297885.00	4954123.00	7273741.00	2043387.00	3629455.00	3540236.00	4040668.00	1671120.00	3249203.00	1487073.00	3626147.00	1780355.00	3655692.00	1881894.00	8764242.00	1331014.00	1656722.00	1079922.00	4576926.00	7728664.00	2196188.00	1510418.00	3084284.00	1130008.00	2001760.00	1894806.00	2961617.00	1951338.00	1712257.00	2064651.00	1611231.00	3947935.00	1562422.00	1398358.00	4369491.00	2901359.00	842951.00	1178410.00	2871984.00	889876.00	501051.00	1195928.00	998076.00	1670679.00	1054710.00	530718.00	574480.00	638070.00	1460283.00	1837724.00	3438592.00	1807501.00	2018634.00	1877208.00	712269.00
suberate (octanedioate)	143933.00	130007.00	108350.00	155977.00	41977.00	268917.00	120487.00	920760.00	94704.00	104027.00	238464.00	85514.00	72329.00	207976.00	180304.00	93998.00	100665.00	80364.00	108850.00		291771.00	350667.00	195802.00	127952.00	119986.00	1769401.00	168065.00	251016.00	79434.00	110884.00	98029.00	83501.00	143108.00	42977.00	69395.00	114693.00	105777.00	100103.00	152377.00	105639.00	106006.00	205752.00	75774.00	87497.00		47975.00	105230.00	96866.00	73687.00	78830.00	127044.00	74794.00	79508.00	104547.00	100876.00	89343.00	149691.00	102154.00	93814.00	110089.00
sucrose	111243.00	80718.00		50020.00	58643.00	28250.00	66455.00	95981.00	51267.00	89725.00	92540.00	35334.00	77179.00		70654.00	32116.00	27447.00	155482.00	67453.00	146248.00	50895.00	21363.00	41707.00	64619.00	43482.00	113976.00	79957.00	49478.00	455524.00	95457.00	1147331.00	42959.00	85115.00	49350.00		115748.00	39086.00	58691.00	189959.00	51640.00	486646.00	2527349.00	314514.00	448783.00	266681.00	1093260.00	2746664.00	1089384.00	381580.00	347513.00	2032492.00	2752491.00	56199.00	887999.00	227843.00	447212.00	2045345.00	315437.00	391676.00	5159094.00
sulfate	27113116.00	57148152.00	32368966.00	25319548.00	41781740.00	32023190.00	35224248.00	45798012.00	33730904.00	28988682.00	30195618.00	34916728.00	33272664.00	36856924.00	32245402.00	27763348.00	30778518.00	30457614.00	35452244.00	35754632.00	27704458.00	42106484.00	23956012.00	31413400.00	30858650.00	23072052.00	28173484.00	27652528.00	27658708.00	25063478.00	24247828.00	21872282.00	23044794.00	19359912.00	25393532.00	24745328.00	23435968.00	31458824.00	26365458.00	38548720.00	31197870.00	18221720.00	25796756.00	31321194.00	26981116.00	20136996.00	24740892.00	23683096.00	32581180.00	22944124.00	24500396.00	22793282.00	14355333.00	20394028.00	22091640.00	22809576.00	30438276.00	34928896.00	22752616.00	26781088.00
taurochenodeoxycholate	467338.00	513431.00	417498.00	185519.00	134577.00	1004521.00	615297.00	217927.00		392807.00	409188.00	314208.00	446301.00	187296.00	157435.00	392214.00	414560.00	215786.00	400939.00		129887.00	335272.00	255445.00			119156.00	163546.00	167952.00	155811.00		590746.00	145825.00		30726.00	173557.00		210638.00	1290332.00	170930.00		672699.00	90844.00	273493.00	3874715.00	464956.00	83327.00	1717991.00	181143.00	74596.00	398501.00	214341.00	1032845.00	1757347.00	65259.00	801170.00	365999.00	562645.00	860705.00		1021708.00
taurocholate	123505.00	531033.00	66051.00	35668.00	45742.00	37505.00	166055.00				144413.00	116776.00	84178.00				83231.00	32472.00	222251.00		23840.00	22890.00	62395.00				59491.00	84935.00	74818.00		642100.00				33046.00		56655.00	456560.00	30649.00		77824.00		389028.00	896831.00	133928.00	32907.00	374754.00	156693.00		166221.00	72479.00	523902.00	439989.00		169256.00	135309.00	49453.00	427347.00		270586.00
taurocholenate sulfate	1445016.00	1552297.00	3226922.00	1880670.00	828209.00	1087187.00	1510729.00	2092968.00	677209.00	800249.00	1951795.00	977009.00	1088966.00	1655865.00	624687.00	946978.00	1755199.00	855074.00	772064.00	639688.00	939641.00	1324961.00	671755.00	480276.00	735963.00	130833.00	1822880.00	581154.00	1615796.00	283037.00	241375.00	858753.00	117420.00	702557.00	905577.00	243154.00	1282856.00	1680569.00	482498.00	486301.00	155902.00	46341.00	298836.00	386421.00	485950.00	182656.00	387251.00	30226.00	126196.00	375450.00	450524.00	1014723.00	1236828.00	101055.00	235284.00	155012.00	2246447.00	1318272.00	108566.00	367633.00
taurodeoxycholate	390631.00	303270.00	78831.00		84084.00	748335.00	135760.00	30550.00		96367.00	89302.00	137881.00	214156.00	371862.00	97269.00		179645.00	16670.00	345641.00			18492.00					26962.00				234783.00						110079.00	714334.00			95083.00		1734926.00	2067547.00	214922.00	46286.00		104214.00		149656.00	143583.00		720919.00		242903.00	104560.00	301153.00	88925.00		339950.00
taurolithocholate 3-sulfate	337581.00	350878.00	2048865.00	784836.00	528850.00	1771587.00	115919.00	239949.00			202940.00	369161.00	451941.00	1111530.00	152926.00		236736.00	266326.00	503210.00	132317.00	64417.00	98125.00		99404.00	73922.00		80761.00		403297.00		186800.00				125614.00		175663.00	361673.00	121035.00	42635.00	48887.00		118774.00	383013.00	507418.00	20678.00		47158.00		106358.00	136105.00		256625.00		136996.00	29505.00	154645.00	322811.00		181060.00
tauroursodeoxycholate						282125.00	11715.00			59983.00						53316.00						62748.00									39708.00							190211.00			30374.00			254642.00						20545.00		27192.00	279907.00				326594.00			64686.00
tetradecanedioate	653903.00	1135404.00	877972.00	908587.00	458295.00	3100858.00	1181194.00	16449780.00	646009.00	662924.00	3262682.00	648554.00	281189.00	570618.00	449179.00	1469328.00	928539.00	223401.00	415374.00	1618931.00	1383856.00	3880818.00	602667.00	992373.00	842388.00	3773525.00	584248.00	2425889.00	247191.00	401522.00	600479.00	1162694.00	1186339.00	222186.00	938147.00	761221.00	378685.00	358720.00	1497014.00	939708.00	780914.00	175764.00	345127.00	435367.00	280885.00	119283.00	340209.00	290747.00	289907.00	191304.00	334369.00	131500.00	540330.00	109693.00	518597.00	360450.00	1068238.00	819600.00	143877.00	149492.00
theophylline	1028024.00	945297.00	2154956.00	61772.00	4681798.00	1268237.00	4671533.00	7975110.00	2313071.00	3284317.00	1313907.00	5532446.00	4417120.00	823582.00	1724400.00	1233467.00	301390.00	2893781.00	3310641.00	1514801.00	1184581.00	461332.00	652503.00	488933.00		3976244.00	158069.00	168997.00	574970.00		57645.00	336473.00	192863.00	2477616.00	3512164.00	17817.00	418671.00	8197658.00	7540214.00		1141612.00	1367445.00	2003857.00	413609.00	459343.00	2221628.00	5113559.00	4316716.00	779743.00	347366.00	632791.00	4844348.00	4925729.00	798149.00	1792399.00	296862.00	1333699.00	411718.00	505398.00	1879086.00
thymol sulfate	1965956.00	18066320.00	48086.00	12923222.00	452419.00	108771.00	1086849.00	146305.00	145032.00	1259344.00	136612.00	14976702.00	6215444.00	184318.00	50545.00	24338712.00	1522999.00	1800637.00	744437.00	8795116.00	167991.00	90716.00		1137444.00	135583.00	44262.00		157760.00	161785.00	99938.00	125938.00	22331352.00	291942.00	42257.00	1055924.00		1558869.00	748994.00	670076.00	25208412.00	1730564.00	2750760.00	1744091.00	933999.00	876650.00	2783082.00	875567.00	256935.00	561238.00	276440.00	95217.00	264442.00	1415920.00	300545.00	211314.00	579829.00	3451918.00	64142.00	735974.00	325062.00
thyroxine	317205.00	382287.00	338835.00	256826.00	415187.00	419205.00	623124.00	708988.00	495737.00	369376.00	534520.00	310293.00	446048.00	779379.00	459007.00	301438.00	425969.00	266982.00	463057.00	314278.00	399753.00	350452.00	317770.00	502659.00	465131.00	622709.00	1100054.00	514180.00	337657.00	368240.00	283051.00	505501.00	296921.00	270823.00	338588.00	491032.00	406549.00	383555.00	306046.00	282188.00	513962.00	215018.00	467836.00	340073.00	336101.00	236812.00	530132.00	222439.00	395753.00	464140.00	319353.00	313162.00	260303.00	308898.00	436103.00	325336.00	335504.00	332506.00	271416.00	422059.00
tricosenoate (23:1)	1064277.00	1196160.00	1066335.00	488860.00	2411604.00	306484.00	1683954.00	890875.00	1588142.00	4780145.00	807895.00	599631.00	1171007.00	3625601.00	2643490.00	1730453.00	659597.00	1238866.00	1187727.00	1058225.00	1524312.00	1584133.00	879802.00	256110.00	888705.00	814619.00	942930.00	4685250.00	592914.00	971660.00	737942.00	1429152.00	479842.00	453247.00	966154.00	385093.00	1486100.00	1085683.00	2018873.00	1467497.00	1375207.00	2962544.00	1288048.00	2470975.00	504238.00	972706.00	384189.00	659677.00	1349337.00	306929.00	875323.00		443539.00	1628721.00	1943180.00	3246498.00	2300117.00	1121240.00	1667251.00	2218560.00
umbelliferone sulfate	29812.00	73292.00			1223131.00				23105.00	23669.00				15997.00				100033.00			22252.00				37528.00							60097.00			19264.00								22327.00			42769.00		65693.00	128194.00						24287.00			20392.00		16590.00
uracil	36179.00	44437.00	34180.00	43574.00		41241.00	43932.00	66933.00	50680.00	39079.00	37847.00	62514.00	41057.00	44182.00	32283.00	31183.00	44422.00	31135.00	36019.00	42493.00	49822.00	64299.00	49567.00	48868.00	33281.00	48042.00	34027.00	39187.00	42071.00	35370.00	33309.00	17127.00	56854.00	29566.00	36067.00	44996.00	38060.00	27752.00	44408.00	33700.00	34663.00		40958.00	31651.00	39418.00	32535.00		54724.00	37250.00				29798.00	32813.00	30804.00	45400.00	33329.00	33662.00	38829.00	39421.00
urate	234673120.00	271025184.00	233831840.00	132104960.00	206208816.00	190225328.00	296367136.00	222831808.00	260026880.00	262619024.00	311963648.00	312887520.00	314802080.00	267866464.00	153836208.00	230864288.00	222519056.00	184789312.00	279114720.00	241557072.00	156545584.00	230991120.00	208888064.00	216084768.00	231056112.00	156462272.00	209179456.00	226467920.00	238084224.00	276763392.00	252490656.00	170323760.00	188012000.00	139339792.00	211566416.00	180125216.00	203943776.00	196684048.00	178003008.00	228637680.00	154175904.00	205666464.00	149871664.00	148344704.00	156390224.00	106598952.00	171443200.00	147356048.00	167980000.00	130142648.00	149555552.00	251253552.00	67738144.00	100052048.00	189698272.00	186599472.00	126273992.00	173915168.00	202815632.00	229609312.00
uridine	7466578.00	7606288.00	5692683.00	7536078.00	5434828.00	7119542.00	8404790.00	8695651.00	8222237.00	7224352.00	8715805.00	8473520.00	6735884.00	7690044.00	5456591.00	7396707.00	9052601.00	6181775.00	5963364.00	8787070.00	9297169.00	11466881.00	6947114.00	7280152.00	5941919.00	7542950.00	4930789.00	8919106.00	5900894.00	6406816.00	5633666.00	7309765.00	7008046.00	5851598.00	6302984.00	6822384.00	6778153.00	6073802.00	7005742.00	5712046.00	7192991.00	3227401.00	5542209.00	4936927.00	5072368.00	3870833.00	4126032.00	4136244.00	5311731.00	4772254.00	5251739.00	5118595.00	3964491.00	4692966.00	5937381.00	6361292.00	5386526.00	4885982.00	6387807.00	6423496.00
ursodeoxycholate			75212.00		748655.00	831842.00	90217.00			224738.00			55985.00	445481.00	526937.00	398671.00			231495.00	79688.00		227799.00		75834.00							65399.00							175859.00			2574134.00	2544885.00		3532222.00	213330.00	2173544.00			9373085.00	490840.00	137765.00	142886.00	1726055.00	7456925.00	214837.00	555793.00	7744040.00	151568.00		520045.00
valsartan		21463672.00					131769056.00												2755414.00																																									
vanillylmandelate (VMA)	138979.00	200154.00	231477.00	95297.00	163681.00	163277.00	241795.00	316498.00	149312.00	105312.00	178740.00	114977.00	124048.00	182629.00	115754.00	116238.00	165812.00	160888.00	218444.00	245141.00	115543.00	210382.00	244325.00	146454.00	188634.00	127208.00	98120.00	158820.00	122884.00	143446.00	70299.00	115459.00	140080.00	128336.00	119575.00	173470.00	158272.00	84552.00	171064.00	200494.00	95263.00	143512.00	95592.00	146737.00	112631.00	67444.00	67564.00	114614.00	109727.00	118001.00	59610.00	159463.00	85214.00	101901.00	103995.00	78307.00	143846.00	121117.00	152064.00	75544.00
xanthine	8059119.00	8911842.00	9746992.00	6466094.00	6624259.00	7023077.00	7745918.00	15957074.00	10893343.00	6982536.00	8906237.00	10037842.00	6784161.00	12964405.00	8973296.00	8951744.00	5219133.00	6412041.00	11088941.00	7181088.00	10428816.00	6109797.00	9342707.00	11813422.00	4724278.00	10086471.00	11600931.00	10983655.00	6332195.00	5821434.00	12084698.00	9418535.00	4841485.00	5856666.00	4663627.00	11825836.00	9280852.00	6072369.00	9605712.00	7500647.00	7454954.00	6349776.00	5064968.00	6994163.00	3951007.00	4606258.00	5908394.00	4278545.00	5270988.00	5565844.00	4561829.00	5480666.00	4396636.00	4676578.00	5352946.00	7061597.00	7008955.00	4014589.00	4206553.00	7782247.00
xanthosine		31975.00		31228.00		42588.00	41806.00	35665.00	27410.00	40935.00				34278.00		29568.00		30529.00	32657.00	29990.00	29517.00		26618.00				30053.00			27105.00		37845.00				39411.00	33877.00	41688.00		34967.00				30147.00						28858.00		63945.00		33296.00		38421.00	27084.00			34603.00
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID	HMDB	CAS	PLATFORM
1,2,3-benzenetriol sulfate (2)	1709	204.9812					LC/MS Neg
1,3,7-trimethylurate	1985	209.068	79437	C16361	HMDB02123	5415-44-1	LC/MS Neg
1,3-dimethylurate	1671.4	195.0524	70346		HMDB01857	944-73-0	LC/MS Neg
1,5-anhydroglucitol (1,5-AG)	802	163.0612	64960	C07326	HMDB02712	154-58-5	LC/MS Neg
1,7-dimethylurate	1578.6	195.0524	91611	C16356	HMDB11103	33868-03-0	LC/MS Neg
1-(1-enyl-stearoyl)-GPE (P-18:0)	6500	464.3146					LC/MS Neg
1-arachidonoyl-GPI (20:4)	5482	619.2889			HMDB61690		LC/MS Neg
1-arachidonylglycerol (20:4)	6450	303.2329	5282281	C13857	HMDB11572	35474-99-8	LC/MS Neg
1-dihomo-linolenylglycerol (20:3)	6220	305.2486					LC/MS Neg
1-dihomo-linoleoylglycerol (20:2)	6800	307.2642					LC/MS Neg
1-docosahexaenoylglycerol (22:6)	6150	309.2224			HMDB11587		LC/MS Neg
1-hydroxy-2-naphthalenecarboxylate	3930	187.0401	6844	C03203		86-48-6	LC/MS Neg
1-linolenoylglycerol (18:3)	6214	277.2173	53480978		HMDB11569		LC/MS Neg
1-linoleoyl-GPA (18:2)	5483	433.2361			HMDB07856		LC/MS Neg
1-linoleoyl-GPI (18:2)	5494	595.2889					LC/MS Neg
1-linoleoylglycerol (18:2)	6477	279.2329	5283469			2277-28-3	LC/MS Neg
1-methylhistidine	1227	168.0779	92105	C01152	HMDB00001	332-80-9	LC/MS Neg
1-methylurate	1099	181.0367	69726	C16359	HMDB03099	708-79-2	LC/MS Neg
1-methylxanthine	1568.8	165.0418	80220	C16358	HMDB10738	6136-37-4	LC/MS Neg
1-myristoylglycerol (14:0)	6353.3	227.2016	79050	C01885	HMDB11561	75685-84-6	LC/MS Neg
1-oleoyl-GPA (18:1)	5615	435.2517	5497152			325465-93-8	LC/MS Neg
1-oleoyl-GPI (18:1)	5599	597.3045					LC/MS Neg
1-oleoylglycerol (18:1)	6500	281.2486	5283468		HMDB11567	111-03-5	LC/MS Neg
1-palmitoleoylglycerol (16:1)	6094	253.2173					LC/MS Neg
1-palmitoyl-GPA (16:0)	5600	409.2361	6419701	C04036	HMDB00327	17618-08-5	LC/MS Neg
1-palmitoyl-GPG (16:0)	5570	483.2728	3300276				LC/MS Neg
1-palmitoyl-GPI (16:0)	5564	571.2889			HMDB61695		LC/MS Neg
1-palmitoylglycerol (16:0)	6400	255.2329	14900		HMDB31074	542-44-9	LC/MS Neg
1-stearoyl-GPI (18:0)	5794.3	599.3202			HMDB61696	796963-93-4	LC/MS Neg
10-heptadecenoate (17:1n7)	5555	267.233	5312435		HMDB60038	29743-97-3	LC/MS Neg
10-nonadecenoate (19:1n9)	5780	295.2643	5312513		HMDB13622	73033-09-7	LC/MS Neg
10-undecenoate (11:1n1)	5085.8	183.1391				1333-28-4	LC/MS Neg
12,13-DiHOME	5137	313.2384	10236635	C14829	HMDB04705	263399-35-5	LC/MS Neg
12-HETE	5326	319.2279	5312983		HMDB06111	71030-37-0;73837-14-6	LC/MS Neg
13-HODE + 9-HODE	5275	295.2283	43013				LC/MS Neg
13-methylmyristate	5499	241.2173	151014			2485-71-4	LC/MS Neg
15-methylpalmitate	5695	269.2487	17903417				LC/MS Neg
16-hydroxypalmitate	5236.2	271.2279	10466	C18218	HMDB06294	506-13-8	LC/MS Neg
16a-hydroxy DHEA 3-sulfate	4240	383.1534					LC/MS Neg
17-methylstearate	5993	297.2799	3083779			2724-59-6	LC/MS Neg
17alpha-hydroxypregnenolone sulfate	4800	411.1847	152971		HMDB00416	28901-70-4	LC/MS Neg
2'-deoxyuridine	1586	111.02	13712	C00526	HMDB00012	951-78-0	LC/MS Neg
2-aminoadipate	639.2	160.0615	469	C00956	HMDB00510	542-32-5;1118-90-7	LC/MS Neg
2-aminobutyrate	732	102.0561	439691	C02261	HMDB00650	1492-24-6	LC/MS Neg
2-aminophenol sulfate	1677	188.0023	181670		HMDB61116		LC/MS Neg
2-arachidonoylglycerol (20:4)	6170	303.2329	5282280	C13856	HMDB04666	53847-30-6	LC/MS Neg
2-hydroxy-3-methylvalerate	1800	131.0714	164623		HMDB00317	488-15-3	LC/MS Neg
2-hydroxyacetaminophen sulfate	1674	246.0078					LC/MS Neg
2-hydroxydecanoate	4840	187.134	21488			5393-81-7	LC/MS Neg
2-hydroxyhippurate (salicylurate)	2184	194.0459	10253	C07588	HMDB00840	487-54-7	LC/MS Neg
2-hydroxyoctanoate	3736.8	159.1027	94180		HMDB02264	617-73-2	LC/MS Neg
2-hydroxypalmitate	5511.2	271.2279	92836		HMDB31057	764-67-0	LC/MS Neg
2-hydroxystearate	5695	299.2592	69417	C03045		629-22-1	LC/MS Neg
2-linoleoylglycerol (18:2)	6250	279.2329	5365676		HMDB11538	3443-82-1	LC/MS Neg
2-methoxyacetaminophen glucuronide	1633	356.0987					LC/MS Neg
2-methoxyacetaminophen sulfate	1949	260.0234					LC/MS Neg
2-methoxyresorcinol sulfate	1863	218.9969				1446269-78-8	LC/MS Neg
2-methylcitrate/homocitrate	575	205.0354					LC/MS Neg
2-oleoylglycerol (18:1)	6300	281.2486	5319879			3443-84-3	LC/MS Neg
2-palmitoleoylglycerol (16:1)	6016	253.2173					LC/MS Neg
2-palmitoylglycerol (16:0)	6300	255.2329	123409		HMDB11533	23470-00-0	LC/MS Neg
2-stearoyl-GPE (18:0)	6350	480.3096					LC/MS Neg
21-hydroxypregnenolone disulfate	3935	245.0671	134595	C05485	HMDB04026	1164-98-3	LC/MS Neg
3,7-dimethylurate	1418.2	195.0524	83126	C16360	HMDB01982	13087-49-5	LC/MS Neg
3-(4-hydroxyphenyl)lactate	1379	181.0506	9378	C03672	HMDB00755	6482-98-0	LC/MS Neg
3-(N-acetyl-L-cystein-S-yl) acetaminophen	2094	311.0707	83967			52372-86-8	LC/MS Neg
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF)	2840	239.0925	123979		HMDB61112	86879-39-2	LC/MS Neg
3-hydroxydecanoate	4634.7	187.134	26612		HMDB02203	5561-87-5	LC/MS Neg
3-hydroxyhexanoate	1725	131.0714	151492			10191-24-9	LC/MS Neg
3-hydroxyhippurate	1687	194.0459	450268		HMDB06116	1637-75-8	LC/MS Neg
3-hydroxylaurate	5175	215.1653	94216		HMDB00387	53941-38-1	LC/MS Neg
3-hydroxymyristate	5335	243.1966	16064			3422-31-9	LC/MS Neg
3-hydroxyoctanoate	3446	159.1027	26613		HMDB01954	88930-08-9	LC/MS Neg
3-hydroxypyridine sulfate	1595.5	173.9867				1955-23-3	LC/MS Neg
3-hydroxysebacate	1282.1	217.1081	3017884		HMDB00350	73141-46-5	LC/MS Neg
3-indoxyl sulfate	2222.2	212.0023	10258		HMDB00682	2642-37-7	LC/MS Neg
3-methoxycatechol sulfate (2)	2200	218.9969					LC/MS Neg
3-methyl catechol sulfate (1)	2790	203.002					LC/MS Neg
3-methyl-2-oxobutyrate	1465	115.0401	49	C00141	HMDB00019	3715-29-5	LC/MS Neg
3-methyl-2-oxovalerate	2064.2	129.0557	47	C00671	HMDB03736	1460-34-0;51829-07-3	LC/MS Neg
3-methylhistidine	906.3	168.0779	64969	C01152	HMDB00479	368-16-1	LC/MS Neg
3-methylxanthine	1700	165.0418	70639	C16357	HMDB01886	1076-22-8	LC/MS Neg
3-phenylpropionate (hydrocinnamate)	2860	149.0608	107	C05629	HMDB00764	501-52-0	LC/MS Neg
3b-hydroxy-5-cholenoic acid	5205	373.2748	92997		HMDB00308	5255-17-4	LC/MS Neg
4-acetamidobutanoate	893.7	144.0666	18189	C02946	HMDB03681	3025-96-5	LC/MS Neg
4-acetamidophenol	2173.7	150.0561	1983	C06804	HMDB01859	103-90-2	LC/MS Neg
4-acetamidophenylglucuronide	1400	326.0881	83944		HMDB10316	120595-80-4	LC/MS Neg
4-acetaminophen sulfate	1792	230.0129	83939	C06804	HMDB59911	10066-90-7;32113-41-0	LC/MS Neg
4-allylphenol sulfate	3805	213.0227					LC/MS Neg
4-androsten-3alpha,17alpha-diol monosulfate (2)	4712	369.1741					LC/MS Neg
4-androsten-3alpha,17alpha-diol monosulfate (3)	5180	369.1741					LC/MS Neg
4-androsten-3beta,17beta-diol disulfate (1)	3740	224.0618	10634	C04295	HMDB03818		LC/MS Neg
4-androsten-3beta,17beta-diol disulfate (2)	4065	224.0624	10634	C04295	HMDB03818		LC/MS Neg
4-androsten-3beta,17beta-diol monosulfate (1)	4500	369.1741			HMDB03818	521-17-5	LC/MS Neg
4-androsten-3beta,17beta-diol monosulfate (2)	4500	369.1741					LC/MS Neg
4-ethylphenylsulfate	3580	201.0227		C13637		123-07-9	LC/MS Neg
4-hydroxychlorothalonil	4427	244.9082	34217			28343-61-5	LC/MS Neg
4-hydroxyhippurate	1475	194.0459	151012		HMDB13678	2482-25-9	LC/MS Neg
4-hydroxyphenylacetate	1361.1	151.0401	127	C00642	HMDB00020	156-38-7	LC/MS Neg
4-hydroxyphenylpyruvate	1690.1	179.035	979	C01179	HMDB00707	156-39-8	LC/MS Neg
4-methyl-2-oxopentanoate	2170	129.0557	70	C00233	HMDB00695	816-66-0	LC/MS Neg
4-methylcatechol sulfate	2665	203.002					LC/MS Neg
4-vinylphenol sulfate	3320	199.0071	6426766	C05627	HMDB04072	2628-17-3	LC/MS Neg
5,6-dihydrothymine	1637.8	127.0513	93556	C00906	HMDB00079	696-04-8	LC/MS Neg
5-bromotryptophan	3525	280.9931	96735				LC/MS Neg
5-dodecenoate (12:1n7)	5224	197.1547	5312378		HMDB00529	2430-94-6	LC/MS Neg
5-hydroxyhexanoate	1267	131.0714	170748		HMDB00525	44843-89-2	LC/MS Neg
5-methyluridine (ribothymidine)	1778.1	257.0779	445408		HMDB00884	1463-10-1	LC/MS Neg
5-oxoproline	738.5	128.0353	7405	C01879	HMDB00267	98-79-3	LC/MS Neg
5alpha-androstan-3alpha,17beta-diol disulfate	4275	225.0697					LC/MS Neg
5alpha-androstan-3alpha,17beta-diol monosulfate (1)	4925	371.1898					LC/MS Neg
5alpha-androstan-3alpha,17beta-diol monosulfate (2)	5080	371.1898					LC/MS Neg
5alpha-androstan-3beta,17alpha-diol disulfate	4215	225.0697					LC/MS Neg
5alpha-androstan-3beta,17beta-diol disulfate	3880	225.0697	242332	C12525	HMDB00493	571-20-0	LC/MS Neg
5alpha-androstan-3beta,17beta-diol monosulfate (2)	4685	371.1898					LC/MS Neg
5alpha-pregnan-3(alpha or beta),20beta-diol disulfate	4310	239.0853	5127902				LC/MS Neg
5alpha-pregnan-3beta,20alpha-diol disulfate	3962	239.0853					LC/MS Neg
5alpha-pregnan-3beta,20alpha-diol monosulfate (2)	5060	399.2211					LC/MS Neg
5alpha-pregnan-3beta,20beta-diol monosulfate (1)	5180	399.2211					LC/MS Neg
6-hydroxyindole sulfate	2498	212.0023					LC/MS Neg
6-oxopiperidine-2-carboxylic acid	964.5	142.051	3014237			34622-39-4	LC/MS Neg
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)	5288.1	429.301	3081085	C17337	HMDB12458	115538-85-7	LC/MS Neg
7-methylurate	1138	181.0367	69160			612-37-3	LC/MS Neg
9,10-DiHOME	5180	313.2384	9966640	C14828	HMDB04704	263399-34-4	LC/MS Neg
9-hydroxystearate	5384	299.2592	9570127			25498-28-6	LC/MS Neg
acesulfame	1581	161.9867				55589-62-3	LC/MS Neg
acisoga	2297	183.1139	129397			106692-36-8	LC/MS Neg
aconitate [cis or trans]	580	173.0092		C00417	HMDB00072		LC/MS Neg
adrenate (22:4n6)	5678	331.2643	5497181	C16527	HMDB02226	2091-25-0	LC/MS Neg
alpha-hydroxycaproate	1920	131.0714	99824		HMDB01624	6064-63-7	LC/MS Neg
alpha-hydroxyisocaproate	1840	131.0714	83697	C03264	HMDB00746	10303-64-7	LC/MS Neg
alpha-hydroxyisovalerate	1126	117.0557	99823		HMDB00407	600-37-3	LC/MS Neg
alpha-ketobutyrate	949.2	101.0244	58	C00109	HMDB00005	600-18-0	LC/MS Neg
andro steroid monosulfate (1)	3871	383.1534		C04555	HMDB02759		LC/MS Neg
androsterone sulfate	5022	369.1741	159663		HMDB02759	2479-86-9	LC/MS Neg
arachidate (20:0)	6295	311.2956	10467	C06425	HMDB02212	506-30-9	LC/MS Neg
arachidonate (20:4n6)	5535	303.233	444899	C00219	HMDB01043	506-32-1	LC/MS Neg
aspartate	640	132.0302	5960	C00049	HMDB00191	56-84-8	LC/MS Neg
azelate (nonanedioate)	1276	187.0976	2266	C08261	HMDB00784	123-99-9	LC/MS Neg
benzoate	1750	121.0295	243	C00180	HMDB01870	65-85-0	LC/MS Neg
beta-hydroxyisovalerate	1027	117.0557	69362		HMDB00754	625-08-1	LC/MS Neg
bilirubin (E,E)	4294	583.2562	5315454			114-25-0	LC/MS Neg
bilirubin (Z,Z)	4796	583.2562	5280352	C00486	HMDB00054	635-65-4	LC/MS Neg
biliverdin	4695.6	581.2406	5353439	C00500	HMDB01008	55482-27-4;55482-27-4	LC/MS Neg
butyrylglycine	1470	144.0666	88412		HMDB00808	20208-73-5	LC/MS Neg
C-glycosyltryptophan	1777	365.1354	10981970			180509-18-6	LC/MS Neg
caprate (10:0)	5090.7	171.1391	2969	C01571	HMDB00511	112-37-8	LC/MS Neg
caproate (6:0)	2713.7	115.0765	8892	C01585	HMDB00535	142-62-1	LC/MS Neg
caprylate (8:0)	4362	143.1078	379	C06423	HMDB00482	124-07-2	LC/MS Neg
catechol sulfate	1906	188.9863	3083879	C00090	HMDB59724	4918-96-1	LC/MS Neg
celecoxib	5283	380.0686	2662	C07589	HMDB05014	169590-42-5	LC/MS Neg
chenodeoxycholate	5264	391.2854	10133	C02528	HMDB00518	474-24-9;474-25-9	LC/MS Neg
cinnamoylglycine	3127	204.0666	709625		HMDB11621	16534-24-0	LC/MS Neg
citrate	582	191.0197	311	C00158	HMDB00094	77-92-9	LC/MS Neg
cortisol	4713.2	361.202	5754	C00735	HMDB00063	50-23-7	LC/MS Neg
cortisone	4572.5	359.1864	222786	C00762	HMDB02802	53-06-5	LC/MS Neg
cysteine s-sulfate	640.9	199.9693	115015	C05824	HMDB00731	1637-71-4	LC/MS Neg
cytidine	1325	242.0782	6175	C00475	HMDB00089	65-46-3	LC/MS Neg
dehydroisoandrosterone sulfate (DHEA-S)	4745	367.1585	12594	C04555	HMDB01032	651-48-9	LC/MS Neg
deoxycholate	5294	391.2854	222528	C04483	HMDB00626	83-44-3	LC/MS Neg
dihomo-linoleate (20:2n6)	5730	307.2643	6439848	C16525	HMDB05060	2091-39-6	LC/MS Neg
dihomo-linolenate (20:3n3 or n6)	5596	305.2486	5280581	C03242	HMDB02925	17046-59-2	LC/MS Neg
dihydroferulic acid	1928	195.0663	14340			1135-23-5	LC/MS Neg
docosadienoate (22:2n6)	6034	335.2956	5282807	C16533	HMDB61714	7370-49-2	LC/MS Neg
docosahexaenoate (DHA; 22:6n3)	5525	327.233	445580	C06429	HMDB02183	6217-54-5	LC/MS Neg
docosapentaenoate (n3 DPA; 22:5n3)	5571	329.2486	6441454	C16513	HMDB01976	2234-74-4	LC/MS Neg
docosapentaenoate (n6 DPA; 22:5n6)	5624.5	329.2486	6441454	C16513	HMDB01976	25182-74-5	LC/MS Neg
docosatrienoate (22:3n3)	5823	333.2799	5312556	C16534	HMDB02823	59708-86-0	LC/MS Neg
dodecanedioate	2990	229.1445	12736	C02678	HMDB00623	693-23-2	LC/MS Neg
dopamine sulfate (2)	1556.2	232.0285					LC/MS Neg
DSGEGDFXAEGGGVR	2535	731.3168					LC/MS Neg
eicosanodioate	5200.9	341.2697	75502			2424-92-2	LC/MS Neg
eicosapentaenoate (EPA; 20:5n3)	5450	301.2173	446284	C06428	HMDB01999	10-2005-9;10417-94-4	LC/MS Neg
eicosenoate (20:1)	5950	309.2799	5282768		HMDB02231		LC/MS Neg
epiandrosterone sulfate	4855	369.1741		C07635	HMDB00365	22229-22-7	LC/MS Neg
erucate (22:1n9)	6355.6	337.3112	5281116	C08316	HMDB02068	112-86-7	LC/MS Neg
ethyl glucuronide	793	221.0667	152226			17685-04-0	LC/MS Neg
etiocholanolone glucuronide	4915	465.2494				9/3/2002	LC/MS Neg
eugenol sulfate	3782	243.0333	180632			95480-60-7	LC/MS Neg
gamma-CEHC	3843	263.1289	133098		HMDB01931	178167-75-4	LC/MS Neg
gamma-CEHC glucuronide	2500	439.161					LC/MS Neg
gamma-glutamylisoleucine	1635	259.1299	14253342		HMDB11170		LC/MS Neg
gamma-glutamylmethionine	1268	277.0864	7009567		HMDB29155	17663-87-5	LC/MS Neg
gamma-glutamyltryptophan	1960	332.1252	3989307		HMDB29160	66471-20-3	LC/MS Neg
gamma-glutamyltyrosine	1240	309.1092	94340		HMDB11741	7432-23-7	LC/MS Neg
glycerol	758	91.0401	753	C00116	HMDB00131	56-81-5	LC/MS Neg
glycerophosphoinositol	630	333.0592				16824-65-0	LC/MS Neg
glycochenodeoxycholate	5236.1	448.3068	12544	C05466	HMDB00637	16564-43-5	LC/MS Neg
glycochenodeoxycholate glucuronide (1)	4806	311.6658					LC/MS Neg
glycochenodeoxycholate glucuronide (2)	4927	311.6658					LC/MS Neg
glycochenodeoxycholate sulfate	4820	263.6282					LC/MS Neg
glycocholate	5163	464.3018	10140	C01921	HMDB00138	475-31-0;863-57-0	LC/MS Neg
glycocholenate sulfate	4750	254.6229					LC/MS Neg
glycodeoxycholate	5281	448.3068	3035026	C05464	HMDB00631	360-65-6	LC/MS Neg
glycodeoxycholate sulfate	4875	263.6282					LC/MS Neg
glycohyocholate	5020	464.3018					LC/MS Neg
glycolithocholate	5357.1	432.3119	115245	C15557	HMDB00698	474-74-8	LC/MS Neg
glycolithocholate sulfate	5011	255.6307	72222	C11301	HMDB02639	15324-64-8	LC/MS Neg
glycoursodeoxycholate	5033	448.3068	12310288		HMDB00708	64480-66-6	LC/MS Neg
guanosine	1662	282.0844	6802	C00387	HMDB00133	118-00-3	LC/MS Neg
hexadecanedioate	4615	285.2071	10459	C19615	HMDB00672	505-54-4	LC/MS Neg
hippurate	2106.9	178.051	464	C01586	HMDB00714	495-69-2	LC/MS Neg
homocitrulline	789.1	188.1041	65072	C02427	HMDB00679	1190-49-4	LC/MS Neg
hydrochlorothiazide	2046	295.9572	3639	C07041	HMDB01928	58-93-5	LC/MS Neg
hydroquinone sulfate	1395	188.9863	161220	C00530	HMDB02434	123-31-9	LC/MS Neg
hypoxanthine	1291.2	135.0312	790	C00262	HMDB00157	68-94-0	LC/MS Neg
I-urobilinogen	4190	591.3188	26818	C05790	HMDB04157	14684-37-8	LC/MS Neg
ibuprofen	4925	205.1234	3672	D00126	HMDB01925	15687-27-1	LC/MS Neg
indoleacetate	2200	174.0561	802	C00954	HMDB00197	6505-45-9	LC/MS Neg
indolelactate	2286	204.0666	92904	C02043	HMDB00671	832-97-3	LC/MS Neg
inosine	1602.1	267.0735	6021	C00294	HMDB00195	58-63-9	LC/MS Neg
isobutyrylglycine	1420	144.0666	10855600		HMDB00730	15926-18-8	LC/MS Neg
isoeugenol sulfate	3893	243.0333					LC/MS Neg
isovalerate	1564	101.0608	10430	C08262	HMDB00718	503-74-2	LC/MS Neg
isovalerylglycine	1950	158.0823	546304		HMDB00678	16284-60-9	LC/MS Neg
lactate	681.6	89.0244	612	C00186	HMDB00190	79-33-4	LC/MS Neg
laurate (12:0)	5300	199.1704	3893	C02679	HMDB00638	143-07-7	LC/MS Neg
linoleate (18:2n6)	5535	279.233	5280450	C01595	HMDB00673	60-33-3	LC/MS Neg
linolenate [alpha or gamma; (18:3n3 or 6)]	5450	277.2173	5280934	C06426	HMDB03073		LC/MS Neg
linoleoyl ethanolamide	6150	322.2752	5283446		HMDB12252	68171-52-8	LC/MS Neg
malate	615.6	133.0143	525	C00149	HMDB00156	6915-15-7	LC/MS Neg
margarate (17:0)	5731	269.2486	10465		HMDB02259	506-12-7	LC/MS Neg
mead acid (20:3n9)	5650	305.2486	5312531		HMDB10378	20590-32-3	LC/MS Neg
methyl glucopyranoside (alpha + beta)	1070	193.0718					LC/MS Neg
methyl-4-hydroxybenzoate sulfate	2873	230.9969					LC/MS Neg
myristate (14:0)	5440	227.2017	11005	C06424	HMDB00806	544-63-8	LC/MS Neg
myristoleate (14:1n5)	5346.9	225.186	5281119	C08322	HMDB02000	544-64-9	LC/MS Neg
N-(2-furoyl)glycine	1525.8	168.0302	21863		HMDB00439	5657-19-2;5657-19-2	LC/MS Neg
N-acetyl-beta-alanine	773	130.051	76406	C01073		3025-95-4	LC/MS Neg
N-acetylcitrulline	940	216.099	656979	C15532	HMDB00856	33965-42-3	LC/MS Neg
N-acetylglutamine	771	187.0724	182230	C02716	HMDB06029	2490-97-3	LC/MS Neg
N-acetylglycine	731	116.0353	10972		HMDB00532	543-24-8	LC/MS Neg
N-acetylhistidine	900	196.0728	75619	C02997	HMDB32055	39145-52-3	LC/MS Neg
N-acetylisoleucine	2325	172.0979	2802421			3077-46-1	LC/MS Neg
N-acetylleucine	2400	172.0979	70912	C02710	HMDB11756	1188-21-2	LC/MS Neg
N-acetylmethionine	1787	190.0543	448580	C02712	HMDB11745	65-82-7	LC/MS Neg
N-acetylphenylalanine	2597	206.0823	74839	C03519	HMDB00512	2018-61-3	LC/MS Neg
N-acetyltaurine	800	166.018	159864				LC/MS Neg
N-acetyltryptophan	2630	245.0932	700653	C03137	HMDB13713	1218-34-4	LC/MS Neg
N-acetyltyrosine	1680	222.0772	68310		HMDB00866	537-55-3	LC/MS Neg
N-acetylvaline	1704	158.0823	66789		HMDB11757	96-81-1	LC/MS Neg
N-formylmethionine	1543.8	176.0387	439750	C03145	HMDB01015	4289-98-9	LC/MS Neg
N-formylphenylalanine	2400	192.0666	759256			13200-85-6	LC/MS Neg
N-linoleoylglycine	5510	336.2544	6433346			3/6/1964	LC/MS Neg
N-oleoyltaurine	5610	388.2527	6437033			52514-04-2	LC/MS Neg
N-palmitoylglycine	5580	312.2544	151008			2441-41-0	LC/MS Neg
N6-acetyllysine	1059	187.1088	92832	C02727	HMDB00206	692-04-6	LC/MS Neg
N6-carbamoylthreonyladenosine	2164	411.127	161466		HMDB41623	24719-82-2	LC/MS Neg
N6-succinyladenosine	980	382.1004			HMDB00912	4542-23-8	LC/MS Neg
nonadecanoate (19:0)	6068	297.2799	12591	C16535	HMDB00772	646-30-0	LC/MS Neg
o-cresol sulfate	2796	187.0071	11615528				LC/MS Neg
O-methylcatechol sulfate	2344	203.002	22473				LC/MS Neg
O-sulfo-L-tyrosine	990	260.0234	514186				LC/MS Neg
octadecanedioate	5043	313.2384	70095		HMDB00782	871-70-5	LC/MS Neg
oleate/vaccenate (18:1)	5655	281.2486					LC/MS Neg
olmesartan	3747	445.1994	158781	D05246	HMDB14420	144689-24-7	LC/MS Neg
omeprazole	4673	344.1074	4594	C07324	HMDB01913	73590-58-6	LC/MS Neg
oxalate (ethanedioate)	603	88.988	971	C00209	HMDB02329	144-62-7	LC/MS Neg
p-cresol sulfate	2890	187.0071	4615423	C01468	HMDB11635	3233-57-7	LC/MS Neg
p-cresol-glucuronide	2420	283.0823	154035		HMDB11686	17680-99-8	LC/MS Neg
palmitate (16:0)	5618	255.233	985	C00249	HMDB00220	57-10-3	LC/MS Neg
palmitic amide	6690	254.2489	69421			629-54-9	LC/MS Neg
palmitoleate (16:1n7)	5475	253.2173	445638	C08362	HMDB03229	373-49-9	LC/MS Neg
palmitoyl ethanolamide	6300	298.2752	4671	C16512	HMDB02100	544-31-0	LC/MS Neg
pantothenate	1498.7	218.1034	6613	C00864	HMDB00210	137-08-6	LC/MS Neg
paraxanthine	2279	179.0575	4687	C13747	HMDB01860	611-59-6	LC/MS Neg
pentadecanoate (15:0)	5521	241.2173	13849	C16537	HMDB00826	1002-84-2;10002-84-2	LC/MS Neg
phenol sulfate	2156	172.9914	74426	C02180	HMDB60015	937-34-8	LC/MS Neg
phenyllactate (PLA)	2208	165.0557	3848	C05607	HMDB00779	828-01-3	LC/MS Neg
phosphate	608	96.9696	1061	C00009	HMDB01429	7664-38-2	LC/MS Neg
phosphoethanolamine	638	140.0118	1015	C00346	HMDB00224	1071-23-4	LC/MS Neg
pipecolate	1050	128.0717	849	C00408	HMDB00070	4043-87-2	LC/MS Neg
pregn steroid monosulfate	5000	397.2054				1247-64-9	LC/MS Neg
pregnanediol-3-glucuronide	5145	495.2963	123796			1852-49-9	LC/MS Neg
pregnanolone/allopregnanolone sulfate	5160	397.2054					LC/MS Neg
pregnen-diol disulfate	3868	238.0775					LC/MS Neg
pregnenolone sulfate	5100	395.1898	105074		HMDB00774	1247-64-9	LC/MS Neg
proline	778	114.0561	145742	C00148	HMDB00162	147-85-3	LC/MS Neg
propionylglycine	960	130.051	98681		HMDB00783	21709-90-0	LC/MS Neg
propyl 4-hydroxybenzoate sulfate	3971	259.0282				162338-10-5	LC/MS Neg
pseudouridine	1100	243.0623	15047	C02067	HMDB00767	1445-07-4	LC/MS Neg
pyridoxate	2185	182.0459	6723	C00847	HMDB00017	82-82-6	LC/MS Neg
S-adenosylhomocysteine (SAH)	1832.4	383.1143	439155	C00021	HMDB00939	979-92-0	LC/MS Neg
S-methylcysteine	880	134.0281	24417		HMDB02108	1187-84-4	LC/MS Neg
saccharin	1999.7	181.9917	5143	D01085	HMDB29723	81-07-2	LC/MS Neg
sebacate (decanedioate)	1788	201.1132	5192	C08277	HMDB00792	111-20-6	LC/MS Neg
stearate (18:0)	5872	283.2643	5281	C01530	HMDB00827	57-11-4	LC/MS Neg
stearidonate (18:4n3)	5395	275.2017	5312508	C16300	HMDB06547	111174-40-4	LC/MS Neg
suberate (octanedioate)	804.3	173.0819	10457	C08278	HMDB00893	505-48-6	LC/MS Neg
sucrose	865	341.1089	5988	C00089	HMDB00258	57-50-1	LC/MS Neg
sulfate	616	96.9601	1118	C00059	HMDB01448	14808-79-8	LC/MS Neg
taurochenodeoxycholate	5250	498.2895	387316	C05465	HMDB00951	6009-98-9	LC/MS Neg
taurocholate	5150	514.2844	6675	C05122	HMDB00036	145-42-6	LC/MS Neg
taurocholenate sulfate	4750	279.6142					LC/MS Neg
taurodeoxycholate	5257.4	498.2895	2733768	C05463	HMDB00896	207737-97-1	LC/MS Neg
taurolithocholate 3-sulfate	5026.7	280.6221	440071	C03642	HMDB02580	64936-83-0	LC/MS Neg
tauroursodeoxycholate	5025	498.2895	9848818		HMDB00874	14605-22-2	LC/MS Neg
tetradecanedioate	4000	257.1758	13185		HMDB00872	821-38-5	LC/MS Neg
theophylline	2356.9	179.0575	2153	C07130	HMDB01889	58-55-9	LC/MS Neg
thymol sulfate	4410	229.054		C09908	HMDB01878	89-83-8	LC/MS Neg
thyroxine	4808	775.6794	5819	C01829	HMDB01918	51-48-9	LC/MS Neg
tricosenoate (23:1)	6400	351.3269	543855				LC/MS Neg
umbelliferone sulfate	2442.8	240.9812	129659			69526-88-1	LC/MS Neg
uracil	1086	111.02	1174	C00106	HMDB00300	66-22-8	LC/MS Neg
urate	757.1	167.0211	1175	C00366	HMDB00289	69-93-2;120K5305	LC/MS Neg
uridine	1457.6	243.0623	6029	C00299	HMDB00296	58-96-8	LC/MS Neg
ursodeoxycholate	5055	391.2854	31401	C07880	HMDB00946	128-13-2	LC/MS Neg
valsartan	4228	434.2198	5650			137862-53-4	LC/MS Neg
vanillylmandelate (VMA)	941	197.0456	1245	C05584	HMDB00291	55-10-7	LC/MS Neg
xanthine	910	151.0262	1188	C00385	HMDB00292	69-89-6	LC/MS Neg
xanthosine	1075.3	283.0684	64959	C01762	HMDB00299	146-80-5	LC/MS Neg
METABOLITES_END
#END