#METABOLOMICS WORKBENCH andreia_peixoto2024_20241218_074401 DATATRACK_ID:5466 STUDY_ID:ST003639 ANALYSIS_ID:AN005976 PROJECT_ID:PR002250
VERSION             	1
CREATED_ON             	December 26, 2024, 7:47 am
#PROJECT
PR:PROJECT_TITLE                 	Multilevel Plasticity and Altered Glycosylation Drive Aggressiveness in Hypoxic
PR:PROJECT_TITLE                 	and Glucose-Deprived Bladder Cancer Cells
PR:PROJECT_TYPE                  	Multilevel Plasticity and Altered Glycosylation Drive Aggressiveness in Hypoxic
PR:PROJECT_TYPE                  	and Glucose-Deprived Bladder Cancer Cells
PR:PROJECT_SUMMARY               	Bladder tumours with aggressive characteristics often present microenvironmental
PR:PROJECT_SUMMARY               	niches marked by low oxygen levels (hypoxia) and limited glucose supply due to
PR:PROJECT_SUMMARY               	inadequate vascularization. The molecular mechanisms facilitating cellular
PR:PROJECT_SUMMARY               	adaptation to these stimuli remain largely elusive. Employing a multi-omics
PR:PROJECT_SUMMARY               	approach, we discovered that hypoxic and glucose-deprived cancer cells enter a
PR:PROJECT_SUMMARY               	quiescent state supported by mitophagy, fatty acid β-oxidation, and amino acid
PR:PROJECT_SUMMARY               	catabolism, concurrently enhancing their invasive capabilities. Reoxygenation
PR:PROJECT_SUMMARY               	and glucose restoration efficiently reversed cell quiescence without affecting
PR:PROJECT_SUMMARY               	cellular viability, highlighting significant molecular plasticity in adapting to
PR:PROJECT_SUMMARY               	microenvironmental challenges. Furthermore, cancer cells exhibited substantial
PR:PROJECT_SUMMARY               	perturbation of protein O-glycosylation, leading to simplified glycophenotypes
PR:PROJECT_SUMMARY               	with shorter glycosidic chains. Exploiting glycoengineered cell models, we
PR:PROJECT_SUMMARY               	established that immature glycosylation contributes to reduced cell
PR:PROJECT_SUMMARY               	proliferation and increased invasion. Our findings collectively indicate that
PR:PROJECT_SUMMARY               	hypoxia and glucose deprivation trigger cancer aggressiveness, reflecting an
PR:PROJECT_SUMMARY               	adaptive escape mechanism underpinned by altered metabolism and protein
PR:PROJECT_SUMMARY               	glycosylation, providing grounds for clinical intervention.
PR:INSTITUTE                     	Portuguese Oncology Institute of Porto (IPO-Porto)
PR:DEPARTMENT                    	IPO Porto Research Center
PR:LABORATORY                    	Lab 2
PR:LAST_NAME                     	Peixoto
PR:FIRST_NAME                    	Andreia
PR:ADDRESS                       	Rua Dr. António Bernardino de Almeida
PR:EMAIL                         	andreia.peixoto@ipoporto.min-saude.pt
PR:PHONE                         	225084000
PR:FUNDING_SOURCE                	The authors acknowledge FCT/MCTES funding within the projects RESOLVE
PR:FUNDING_SOURCE                	(PTDC/MED-OUT/2512/2021) and REVERENT (2022.03621.PTDC; DOI
PR:FUNDING_SOURCE                	10.54499/2022.03621.PTDC) and funding for the IPO research center
PR:FUNDING_SOURCE                	(PEst-OE/SAU/UI0776/201, CI-IPOP-29-2016-2022, CI-IPOP-58-2016-2022), for CQUM
PR:FUNDING_SOURCE                	(UID/QUI/00686/2020), and the LAQV research unit (UIDB/50006/2020 |
PR:FUNDING_SOURCE                	UIDP/50006/2020).
PR:CONTRIBUTORS                  	Andreia Peixoto, Dylan Ferreira, Andreia Miranda, Marta Relvas-Santos, Rui
PR:CONTRIBUTORS                  	Freitas, Tim S. Veth, Andreia Brandão, Eduardo Ferreira, Paula Paulo, Marta
PR:CONTRIBUTORS                  	Cardoso, Cristiana Gaiteiro, Sofia Cotton, Janine Soares, Luís Lima, Filipe
PR:CONTRIBUTORS                  	Teixeira, Rita Ferreira, Carlos Palmeira, Albert J. R. Heck, Maria José
PR:CONTRIBUTORS                  	Oliveira, André M. N. Silva, Lúcio Lara Santos, José Alexandre Ferreira
#STUDY
ST:STUDY_TITLE                   	Multilevel Plasticity and Altered Glycosylation Drive Aggressiveness in Hypoxic
ST:STUDY_TITLE                   	and Glucose-Deprived Bladder Cancer Cells
ST:STUDY_TYPE                    	MS quantitative analysis
ST:STUDY_SUMMARY                 	Bladder tumours with aggressive characteristics often present microenvironmental
ST:STUDY_SUMMARY                 	niches marked by low oxygen levels (hypoxia) and limited glucose supply due to
ST:STUDY_SUMMARY                 	inadequate vascularization. The molecular mechanisms facilitating cellular
ST:STUDY_SUMMARY                 	adaptation to these stimuli remain largely elusive. Employing a multi-omics
ST:STUDY_SUMMARY                 	approach, we discovered that hypoxic and glucose-deprived cancer cells enter a
ST:STUDY_SUMMARY                 	quiescent state supported by mitophagy, fatty acid β-oxidation, and amino acid
ST:STUDY_SUMMARY                 	catabolism, concurrently enhancing their invasive capabilities. Reoxygenation
ST:STUDY_SUMMARY                 	and glucose restoration efficiently reversed cell quiescence without affecting
ST:STUDY_SUMMARY                 	cellular viability, highlighting significant molecular plasticity in adapting to
ST:STUDY_SUMMARY                 	microenvironmental challenges. Furthermore, cancer cells exhibited substantial
ST:STUDY_SUMMARY                 	perturbation of protein O-glycosylation, leading to simplified glycophenotypes
ST:STUDY_SUMMARY                 	with shorter glycosidic chains. Exploiting glycoengineered cell models, we
ST:STUDY_SUMMARY                 	established that immature glycosylation contributes to reduced cell
ST:STUDY_SUMMARY                 	proliferation and increased invasion. Our findings collectively indicate that
ST:STUDY_SUMMARY                 	hypoxia and glucose deprivation trigger cancer aggressiveness, reflecting an
ST:STUDY_SUMMARY                 	adaptive escape mechanism underpinned by altered metabolism and protein
ST:STUDY_SUMMARY                 	glycosylation, providing grounds for clinical intervention.
ST:INSTITUTE                     	Portuguese Oncology Institute of Porto (IPO-Porto)
ST:DEPARTMENT                    	IPO Porto Research Center
ST:LABORATORY                    	Lab 2
ST:LAST_NAME                     	Peixoto
ST:FIRST_NAME                    	Andreia
ST:ADDRESS                       	Rua Dr. António Bernardino de Almeida
ST:EMAIL                         	andreia.peixoto@ipoporto.min-saude.pt
ST:PHONE                         	225084000 (ext:5111)
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	5637_N1	Sample source:5637 cells | Treatment:Normoxia	RAW_FILE_NAME(Raw file name)=5637N1.raw
SUBJECT_SAMPLE_FACTORS           	-	5637_N2	Sample source:5637 cells | Treatment:Normoxia	RAW_FILE_NAME(Raw file name)=5637N2.raw
SUBJECT_SAMPLE_FACTORS           	-	5637_N3	Sample source:5637 cells | Treatment:Normoxia	RAW_FILE_NAME(Raw file name)=5637N3.raw
SUBJECT_SAMPLE_FACTORS           	-	5637_H1	Sample source:5637 cells | Treatment:Hypoxia plus glucose restriction	RAW_FILE_NAME(Raw file name)=5637H1.raw
SUBJECT_SAMPLE_FACTORS           	-	5637_H2	Sample source:5637 cells | Treatment:Hypoxia plus glucose restriction	RAW_FILE_NAME(Raw file name)=5637H2.raw
SUBJECT_SAMPLE_FACTORS           	-	5637_H3	Sample source:5637 cells | Treatment:Hypoxia plus glucose restriction	RAW_FILE_NAME(Raw file name)=5637H3.raw
SUBJECT_SAMPLE_FACTORS           	-	T24_N1	Sample source:T24 cells | Treatment:Normoxia	RAW_FILE_NAME(Raw file name)=T24N1.raw
SUBJECT_SAMPLE_FACTORS           	-	T24_N2	Sample source:T24 cells | Treatment:Normoxia	RAW_FILE_NAME(Raw file name)=T24N2.raw
SUBJECT_SAMPLE_FACTORS           	-	T24_N3	Sample source:T24 cells | Treatment:Normoxia	RAW_FILE_NAME(Raw file name)=T24N3.raw
SUBJECT_SAMPLE_FACTORS           	-	T24_H1	Sample source:T24 cells | Treatment:Hypoxia plus glucose restriction	RAW_FILE_NAME(Raw file name)=T24H1.raw
SUBJECT_SAMPLE_FACTORS           	-	T24_H2	Sample source:T24 cells | Treatment:Hypoxia plus glucose restriction	RAW_FILE_NAME(Raw file name)=5637H2.raw
SUBJECT_SAMPLE_FACTORS           	-	T24_H3	Sample source:T24 cells | Treatment:Hypoxia plus glucose restriction	RAW_FILE_NAME(Raw file name)=5637H3.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Human BLCA cell lines were purchased from American Type Culture Collection
CO:COLLECTION_SUMMARY            	(ATCC). Cells were maintained with complete RPMI 1640 GlutaMAX™ medium (Gibco)
CO:COLLECTION_SUMMARY            	supplemented with 10% FBS (Gibco, 10500-064). Cells were kept at 37 °C in a 5%
CO:COLLECTION_SUMMARY            	CO2 humidified atmosphere (Normoxia). Cells were also grown for 24h under
CO:COLLECTION_SUMMARY            	hypoxia and nutrient deprivation (Hypoxia -Glc) at 37 °C in a 5% CO2, 99.9% N2
CO:COLLECTION_SUMMARY            	and 0.1% O2 atmosphere, using a BINDER C-150 incubator (BINDER GmbH), and
CO:COLLECTION_SUMMARY            	complete RPMI 1640 without glucose (Gibco). For re-oxygenation experiments,
CO:COLLECTION_SUMMARY            	cells under oxygen and glucose deprivation were restored to standard culture
CO:COLLECTION_SUMMARY            	conditions 24 h prior to analysis. Cells were detached with Trypsin-EDTA (Gibco)
CO:COLLECTION_SUMMARY            	and dispersed in 80% methanol (Merck, 34860-1L-R), sonicated for 30 min at 4 °C
CO:COLLECTION_SUMMARY            	and kept at -20 °C for 1 h. Samples were then centrifuged, and the supernatant
CO:COLLECTION_SUMMARY            	was analysed by UHPLC-ESI-MS/MS in positive and negative mode.
CO:SAMPLE_TYPE                   	Cultured cells
CO:STORAGE_CONDITIONS            	-20℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Human BLCA cell lines 5637 (white male patient, HTB-9™) and T24 (white female
TR:TREATMENT_SUMMARY             	patient, HTB-4™) were were maintained with complete RPMI 1640 GlutaMAX™
TR:TREATMENT_SUMMARY             	medium (Gibco) supplemented with 10% FBS (Gibco, 10500-064). Cells were kept at
TR:TREATMENT_SUMMARY             	37 °C in a 5% CO2 humidified atmosphere (Normoxia). Cells were also grown for
TR:TREATMENT_SUMMARY             	24h under hypoxia and nutrient deprivation (Hypoxia -Glc) at 37 °C in a 5% CO2,
TR:TREATMENT_SUMMARY             	99.9% N2 and 0.1% O2 atmosphere, using a BINDER C-150 incubator (BINDER GmbH),
TR:TREATMENT_SUMMARY             	and complete RPMI 1640 (Gibco).
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Cells were dispersed in 80% methanol (Merck, 34860-1L-R), sonicated for 30 min
SP:SAMPLEPREP_SUMMARY            	at 4 °C and kept at -20 °C for 1 h. Samples were then centrifuged, and the
SP:SAMPLEPREP_SUMMARY            	supernatant was analysed by UHPLC-ESI-MS/MS in positive and negative mode.
SP:PROCESSING_STORAGE_CONDITIONS 	On ice
SP:EXTRACT_STORAGE               	-20℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000
CH:COLUMN_NAME                   	Waters Acquity UPLC HSS T3 (150 x 2.1mm,1.8um)
CH:SOLVENT_A                     	100% water; 0.1% formic acid
CH:SOLVENT_B                     	100% acetonitrile
CH:FLOW_GRADIENT                 	0-1.5 min, 95-70% A; 1.5-9.5 min, 70-5% A; 9.5-14.5 min, 5% A; 14.5-14.6 min,
CH:FLOW_GRADIENT                 	5-95% A; 14.6-18.0 min, 95% A
CH:FLOW_RATE                     	0.3 mL/min
CH:COLUMN_TEMPERATURE            	40 °C
CH:METHODS_FILENAME              	Chromatography Methods.txt
CH:CHROMATOGRAPHY_COMMENTS       	column Acquity UPLC HSS T3; 100 Å, 1.8 μm, 2.1 mm × 150 mm
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Metabolites were identified by retention time and corresponding MS/MS spectra.
MS:MS_COMMENTS                   	For metabolomics data pre-processing and analysis, raw data matrices were blank
MS:MS_COMMENTS                   	subtracted (a mean blank value was calculated per metabolite) and normalised to
MS:MS_COMMENTS                   	the number of cells for each condition. The resulting matrices were then
MS:MS_COMMENTS                   	imported to Metaboanalyst 4.0 and log-transformed to reduce heteroscedasticity
MS:MS_COMMENTS                   	and Pareto-scaled to adjust for differences in fold changes between metabolites.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	AUC
MS_METABOLITE_DATA_START
Samples	5637_H1	5637_H2	5637_H3	5637_N1	5637_N2	5637_N3	T24_H1	T24_H2	T24_H3	T24_N1	T24_N2	T24_N3
Factors	Sample source:5637 cells | Treatment:Hypoxia plus glucose restriction	Sample source:5637 cells | Treatment:Hypoxia plus glucose restriction	Sample source:5637 cells | Treatment:Hypoxia plus glucose restriction	Sample source:5637 cells | Treatment:Normoxia	Sample source:5637 cells | Treatment:Normoxia	Sample source:5637 cells | Treatment:Normoxia	Sample source:T24 cells | Treatment:Hypoxia plus glucose restriction	Sample source:T24 cells | Treatment:Hypoxia plus glucose restriction	Sample source:T24 cells | Treatment:Hypoxia plus glucose restriction	Sample source:T24 cells | Treatment:Normoxia	Sample source:T24 cells | Treatment:Normoxia	Sample source:T24 cells | Treatment:Normoxia
Pyridine	1572.89780885116	1521.5439486617	2209.93562699431	1009.6976198428	943.323469175403	833.13377399509	1366.27795402809	1527.31667523664	1914.07637441991	769.194739822283	905.168105378972	817.289565822477
1-Methylpyrrolinium	5.01223833360273	5.13580169372303	5.92656343858424	4.25878917260527	4.61489452909188	4.34909109978603	4.87439636078004	1496.12107185422	4.73126217811072	4.11720123137667	4.13181945445737	4.01298717740891
Diacetyl	145.731695489259	72.4698550483576	60.3697101999592	276.406314228724	395.578494672966	165.530550185618	161.020403327752	22.4151667127231	29.3858517389759	36.8626041064484	59.6665239820365	63.0752164307138
beta-Alanine	357.803928103944	140.003344348065	156.626571941012	1122.68101157213	409.477572733925	793.579071280117	154.803340996471	42.5200295881109	219.645467907731	363.657760412548	586.773367966911	667.335997409012
Amidosulfonic acid	3413.86508874961	4182.04983522468	4687.67810340596	3665.33289664503	3680.31972064232	4191.23600958028	3228.95537701332	3981.01447199457	2201.2720432731	3205.03972406943	2615.16553240408	2973.82409648314
Phosphate	779.216772535065	656.76048170562	426.867168613887	782.03039384159	913.864003664326	1107.0356811003	485.872545870309	2568.1708634542	712.118573105538	902.888175712832	745.922554354006	675.482402436852
Glutaral	45.2993729325132	39.4961530244446	47.947106544921	27.58116362631	41.1903802899246	7.94286975865504	39.662574266184	10.4041131974051	34.6136612809995	21.9005831261522	31.4995361484317	27.1601848133016
N-Nitroso-pyrrolidine	160.504213633696	136.101227661624	156.311122513315	109.091739644006	140.618769574255	99.824996810956	127.88250659904	128.235647835269	112.342202817998	75.0816356798622	98.8977791875317	98.5073317841701
2-Ketobutyric acid	1358.1406979246	1058.44229021634	1426.95232856572	836.205653017525	1336.20612926847	453.239506039782	1406.73919135176	579.320598084046	2173.06513885095	587.708156685722	581.022806262609	404.061761028716
L-Serine	120.862411096853	127.948876351758	126.038761742844	196.105650301941	159.668847171128	104.676418569161	41.2513741757103	55.7156665276546	75.5515192458934	119.645530608952	96.6080586848164	151.550955168482
Benzaldehyde	30.0513547571658	44.6080438302547	46.400781008741	142.733687781543	50.2556751172442	88.0504594515977	34.7594839952245	52.4440353603964	43.8645819989524	73.5643864795392	29.1431167257023	76.6392963186408
p-Xylene	78.3932669112269	122.750843996545	82.977856992108	83.6079651054923	72.6606878819118	92.6130950788463	77.046730380969	86.6918914439533	74.1286022529523	251.376833496348	228.022199868332	287.533880592247
Cytosine	15.0850208967898	8.28747190963227	3.74140405641608	24.5926558330207	8.61902099868835	14.0249716878642	102.153440364458	43.0813578621084	206.361759102227	205.998021031285	202.307073694646	90.272992809164
Uracil	51.3480707824116	53.2299993420283	42.6780581434778	188.146388682376	189.363300291665	190.557362505132	20.343470754015	18.5301817199192	61.4767507149121	87.1337480298044	152.209539053192	73.9235528346842
1-Octene	126.875033949086	110.195138862667	87.8279639482829	157.18971244073	158.419247923629	173.145223863214	65.5519625879119	64.7803313499327	62.2363283225549	92.0835453651306	70.887543960582	93.518169258151
Creatinine	299.816779685035	306.55824308423	268.860799419571	388.601308882546	285.815872289853	234.041544792414	193.306914866858	56.7167841287981	203.377311799187	354.950050851755	429.00797847123	361.303927516688
Parabanic Acid	75.4809729963367	85.1845883813456	81.5290433416814	74.3777555978075	78.7602170796945	68.2251730230493	69.6545077298696	79.4064328943294	61.9187693906431	62.0189129929026	49.6710969301172	51.5151272130585
Heptanal	66.7426228854798	79.7164395940521	75.2049574841145	62.3521112674216	83.2716813750181	70.0911309345024	86.7595511581995	75.0450944529218	73.6938585742963	64.700829485605	66.288846740784	55.8434111525634
1-Isothiocyanatobutane	8.53682940737966	30.3805828879997	9.23462103648119	8.77305376672236	9.86452770659455	10.4686512366744	13.2485739224517	10.3274900676394	31.8817231859735	11.7068383313258	6.5593046681002	25.8249880785117
L-Proline	2899.72510250691	1922.74781728988	1700.44936016069	4963.88392351891	4485.64417540013	5640.12007936226	4300.06664133866	935.748608663402	6907.17477779277	19897.56131192	18566.1716156572	23097.1262195606
Indole	339.809145904185	388.694806907122	379.163452333017	312.901164101988	333.486312621536	313.778904163465	365.904068756295	328.737780234606	532.94551765371	325.588536828852	298.440192000232	305.985979132069
Betaine	2677.28119073705	2344.82913548425	2438.16213144496	2100.93751682028	2361.63832179019	1985.88018524774	1307.50359631076	805.51474610634	1443.26560410152	3952.04912063568	4720.02748523102	3943.58927735746
2-Diethylaminoethanol	754.339291610125	707.814481526865	475.047770071899	651.800452443145	642.803921059339	591.225202153722	651.574610706806	717.616401107399	589.764885147927	520.19115541466	497.162236674905	535.758218657392
Methylmalonic acid	108.659161377618	94.661500219159	55.3497830784832	129.682719658624	174.883095718598	168.62933680947	79.0392476329827	71.6653191599442	86.6294680839209	153.163976019252	109.71798335176	320.306955497925
2.4.6-Octatriyn-1-ol	179.676102921453	130.277069472098	84.1520433178859	289.094207256067	202.320499100571	285.949335839616	136.543860112809	118.008642109874	126.363238161313	451.547240422943	350.065982691354	350.60097692539
L-Threonine	529.840958411627	332.798494355658	233.000422563631	564.916644812449	192.419059450089	205.802061998617	191.084249456138	171.944531766728	318.349150455929	354.951261930141	347.613385680563	450.337581544516
Acetophenone	78.0912021124721	9.05672862234779	81.6435899993317	4.06033376532661	66.1942436667647	11.0998215923672	61.5492418627483	67.4532891911101	56.8773011467026	56.9784840769685	49.4430117419274	50.3609964078601
N.N-Dimethylaniline	3160.76229730524	4218.74860739529	3544.2408776777	3373.04068558191	2686.9862178383	4721.96577431802	3398.38652638561	6139.44495278303	4822.53018399873	3605.38850445943	3123.89149250843	2240.99886267868
Benzoic acid	2336.49322920608	1936.27054707471	1053.2734078782	5003.7296938087	4072.76600233702	4418.80195800704	1888.40962195325	900.683566042245	3151.12980583191	4867.91900783621	3651.20295532673	5298.67085760815
Niacinamide	639.016962134774	403.676868311107	304.072419606425	767.38532945147	927.202316621444	1070.95632595834	560.273893178332	462.416558260662	736.752558081436	896.277158536973	679.995191142605	1025.8984529813
3-Allyl-1-cyclohexene	231.778172853771	296.994527228359	300.494634692372	320.260286232053	225.666263256325	297.734548672324	280.894289422537	253.384304619979	252.619823092914	281.694334593162	283.750024000016	194.789262251746
Pyrazin-2-carboxylic acid	643.054528177851	470.286469038847	944.140137189602	467.613065764305	646.444071864007	410.689604276255	671.745910287042	400.339950434714	623.061084052526	427.703961315333	469.599406147427	441.158467530155
Taurine	204.439047194351	308.733597028405	183.582341706638	347.776583160903	327.349538832169	292.686425802732	18.4625941085266	11.5464642729993	54.4344123909615	171.537812156521	142.964143820434	149.083393417174
2-Acetylthiazole	906.279934023732	548.893263199411	355.24401677937	1928.70132864403	2036.51584914696	1895.29211096217	832.906105211367	3864.83269208033	1049.87368972112	2668.35390311066	1917.04807540705	2832.09797648201
(S)-2-Propylpiperidine	98.0899433192814	99.9202332574635	137.241355962825	78.4173021002696	77.885948158644	67.3502094297887	88.0195685471955	73.9386634474871	93.2679852904714	63.5283408025226	66.3450233003175	55.8387880015622
5-Hydroxy-2-furoic acid	91.1648331776525	40.3701711758569	34.2540347669674	253.834490908775	276.31017569263	247.087413411748	96.6613268842354	463.473964401022	108.271216147932	343.585974777772	218.363260356438	356.324669005211
Pyroglutamic acid	1547.92278487509	1291.13118547411	991.059791569893	1160.11667001448	789.464127160732	622.893972015656	1727.69594492606	825.015707921299	2696.16142353544	1177.89481008824	1383.72471495281	1912.79602184326
Pipecolic acid	518.06664894147	537.109615453393	484.762330449738	456.642003446117	731.362383805308	1210.58161262746	383.741847414083	868.569329984909	371.870338113241	875.077450497166	998.074215856684	771.622975935015
2.2-dichloro-1.1-ethanediol	298.050906455198	5220.76865757727	6283.1760337216	4264.50451326526	204.439196333711	3772.56710969478	4401.92094588353	3599.16265209239	167.989794248971	156.522897166567	3145.05041799258	3476.5658716006
Heptanoic acid	3.2824839967621	3.38528844305492	3.56709749949105	2.65027924227567	6.25934148685667	2.90485458028976	3.00376607913494	2.77909335355854	2.52481493477506	2.62658457352212	2.19974288140676	2.26505517107234
N-Acetylputrescine	3.66414262194613	2.80219284377793	7.51849284803551	34.2078913805029	29.6949837147689	26.5978003590961	98.8098583737892	7.18117910495387	79.5731980792002	569.078186115766	330.914809825589	500.540716141145
5-Aminolevulinic acid	710.736235426779	492.285620834865	270.455033516597	1359.89321053851	1087.62161856815	791.997056313538	228.848143667189	68.4971959350539	287.456910207656	1732.37730190811	1488.88244854522	1813.10169048706
Creatine	17392.7338578071	11632.8018501481	7781.23996104791	29662.6952465046	23409.5044028687	20883.0077281844	8900.54681724815	1832.46041531782	12760.9292668823	27366.9962447215	27251.5597377329	29399.0095761814
L-Leucine	4031.93651898707	2849.56724843225	2276.37017392929	6443.99318454929	3913.22674615511	5301.62676163746	3086.13090074482	2281.89570947884	3581.03974044101	6716.49321208869	6015.55449516827	7673.88280061401
3-Methyl sulfolene	430.064457440312	304.658319513462	250.305653127536	737.232773384604	582.013127957433	774.254678657808	344.176792511942	297.014932833598	274.458062004166	1182.81974317995	907.59429241475	909.196351144521
Ureidopropionic acid	191.71869316764	85.3719278318274	80.354621312811	337.978478102425	176.546227448234	145.28029767458	55.8889396566397	18.013781443529	59.0968735062873	297.808451693758	327.676592909808	457.258298083374
Ornithine	2891.23846189916	1927.01631189833	186.832992822097	4994.04347349407	4465.83645475838	5621.07138557774	4281.40320836842	932.45950736544	6922.52468565298	19797.0143365377	18495.0045903727	23014.9846037396
Thioproline	119.611067275575	219.9723157473	96.0759413670302	226.317174678149	193.838604759111	369.110599771321	83.5272400947059	1.43112512871719	210.615636865309	692.85459155299	399.850764175461	365.104118029142
L-Aspartic acid	784.403394640778	394.591920346073	396.967128942091	759.881377051109	695.872017246825	747.449534822661	381.175188532018	246.232358591209	572.174089445572	167.332077625927	166.444905842644	98.2326996157359
5-Hydroxyindole	72.4999169805002	56.2691900586519	76.2666958007631	49.5111091910989	61.7551331491581	61.021946965199	64.2414467993329	61.034649997636	55.766321955311	55.4231954656413	51.7233691902105	51.1501147994984
Cinnamyl alcohol	91.233399517266	72.0189305807884	89.7363543520111	43.1724266830495	68.2999895661749	43.5945381946345	68.5871768630652	65.2058143709666	57.6600544641163	21.528020420007	54.0362363882285	43.4510845802898
Adenine	329.450937591349	324.990214640309	337.832157359865	124.560943776582	78.0250832588227	76.8878288107249	38.2854984480379	70.9511434074788	62.5412386737317	44.1814109722066	46.0258932316399	90.2649083924355
2-Acetyl-4-methylpyridine	83.8027296506214	68.4823001162763	95.7292018517883	101.525023320739	72.3374654836701	93.74884429254	37.700441195669	29.4342252953392	54.2379252189937	92.7211773046144	89.8223898722389	78.7845905887946
Hypoxanthine	9485.59912549277	5252.82651372461	4430.39139474484	11482.4085925793	19842.0299580279	15051.0711458558	7357.1134541074	4694.27872862816	8087.66113641027	13062.9930346919	12638.4372491994	7859.16242179424
N-Methylnicotinamide	108.350754860962	73.3809117708755	162.024457193237	113.813831183159	67.7688054430498	63.1352019507552	5230.7839666877	1116.49683661073	7523.81914916239	9202.79048518087	5544.84910470432	10677.8906404975
3.5.5-Trimethyl-3-cyclohexen-1-one	352.842606753308	419.194950411481	405.730567917568	344.565276258782	338.946980109061	325.048201141409	360.267280130102	406.355796907719	322.368472263955	340.708105100994	299.346004191775	307.612784459623
"Trifluoromethyl-bismethyl ketone"	5487.19453395799	5536.11242789847	4070.13711676517	4827.25917011972	4839.85372837913	4966.98010713512	5187.97485293691	4782.957776702	4530.2134968674	2812.20465523206	3856.90436898539	3863.91419763703
Methylimidazoleacetic acid	651.793969600247	406.094134007617	307.284607360759	798.918177122123	967.125996586455	1054.9407125667	562.47305409794	424.281274683004	694.11953766501	783.064036763903	700.076940734442	906.352176819091
1-Methylnaphthalene	317.466292424731	339.87541585233	95.0539271098637	48.1189874729702	179.96092338403	87.7669458436982	268.974438518188	268.873060367078	271.927641378408	154.325937521898	217.823661735702	207.090701604567
Proline betaine	31.5243377720269	28.0100092616581	19.567955318301	27.3414210688251	16.9745835281578	22.5650981474868	22.5762896008687	97.5966597054634	19.3565425994913	95.6533633515496	68.6683860004466	65.3576249038876
1H-Indole-3-carboxaldehyde	82.5778750483965	42.2187460424983	28.9907793914304	307.716492574989	341.836012094075	295.109366987221	53.894052593248	729.231422215657	85.9371796981662	315.961683591001	231.418403556956	390.38878348611
4-Guanidinobutanoic acid	82.603939410632	158.057947616672	146.094033293089	38.9545360314032	65.1312872736849	42.6724792135448	24.5737491978604	20.5950321166448	22.5244567454557	22.1750027574208	28.1066905421276	11.6333406134165
4-Trimethylammoniobutanoic acid	5399.90810431098	5625.29406298289	3287.27876075759	9736.73907278275	8766.18600668258	6303.63209555978	2704.51460041666	544.464955519133	2355.00653089938	5641.45760519146	3742.28786673071	6882.1947200257
Spermidine	56.3828139018653	21.8115433875675	3.50496468156989	76.5340216241869	795.429470756251	536.492418442571	55.23535968784	17566.3189909151	268.509939431147	1208.15756251214	1089.23494527864	1367.45886905343
Oxoglutaric acid	113.47162340544	113.861306801466	131.835113473617	118.57122335428	250.123669127214	224.12396959789	170.56140358113	144.304090141551	120.368252295225	128.551671014374	110.587683984131	108.032413073758
Coumarin	53.7277506007627	34.2206582626335	17.9633913080734	149.907634220988	51.4583368143874	50.9889666918307	31.8628818272328	12.4937184739323	28.8495081741531	156.581505133283	163.770345737546	98.4853967663152
Adipic acid	9.64703520058337	6.35115988403512	8.34525992639733	8.04540682747833	4.75472808464323	5.99136189342759	6.09954025305935	6.81894320946999	3.83110367312536	4.57923462397221	4.07812405069023	3.8013797973071
L-Lysine	559.397510130372	602.211650470485	525.506767345582	532.351151987293	787.871648684789	1351.0105904216	417.988008110862	926.399174947532	420.837394634232	940.024347097638	1071.04944772349	815.287193491135
L-Glutamic acid	5425.35297363733	4437.75703212641	2562.26930496309	3931.17808889588	3048.97136608722	2003.53647828056	4579.07161602359	2481.75249559132	7472.67547504424	4011.89963742238	4673.80593881242	6804.12552677594
2.2.2-Trichloroethanol	20.962413683929	26.4539733704947	57.5170529453852	8.71202255966936	5.61294148838215	8.36816683190604	15.8051573203058	4.28535013889993	18.625132615562	5.86503065031786	5.05386893060336	9.21931370634389
2-Oxo-4-methylthiobutanoic acid	69853.1903273077	59434.5993497535	74947.0435277732	52416.0228175865	55250.0507144319	65468.1458192639	67436.9693594365	60282.7765150998	60642.8796241016	52932.1140137182	53803.4750497024	46680.4610457003
L-2-Hydroxyglutaric acid	17.6713746335664	17.0164372972238	17.4776124120672	14.9218537050052	19.8622925531315	21.151702248639	13.4896049409384	257.849669567303	24.7042626119829	15.0452043275595	13.6091911774975	15.7868418110163
Cinnamic acid	3320.97912936345	2169.0487281009	1502.89576432995	3814.74376246081	3576.96795875108	4508.01569544046	2466.87633581724	1725.81872950648	1844.24624335374	7086.4832272908	5496.69460366844	4897.719388997
Pentylbenzene	13.4583035386125	13.5511385917871	15.1142872279488	9.83930470947522	10.4848600042981	10.1142762362839	3.40654572963753	3.46157216512277	8.37128474804879	10.8667155268521	13.4534856984707	10.4976642734065
(3-Nitroamino)alanine	16.0451410428591	12.6869614201664	6.23526579663232	40.3635651098669	32.0233750290594	38.2270560970288	24.7765623590014	6.16662564959415	13.7600261654867	22.9871043162254	33.7863485242173	24.2151548699935
L-Methionine	281.56253215738	198.321480260244	164.477939929318	506.019822015423	405.937702361593	467.596080633821	232.454674485251	177.720925061129	174.431960140553	802.184933374855	604.000110147051	580.21507216264
Triethanolamine	394.41424107502	90.5385526962239	903.107689429086	80.4387843922931	301.993652889073	195.502672893322	316.674648135164	89.7324278842733	159.197998790892	63.0800522952521	9.89829573307708	109.531164697907
(E)-4.8-Dimethyl-1.3.7-nonatriene	9.01630279753838	8.41155404631302	39.5457690895975	13.6913282466489	29.8246043912871	8.3200070749972	8.67023619839547	27.2248997969963	25.2743080466306	10.0407582414008	20.1718041914624	22.8671750441986
Guanine	31.2805551983846	18.0719784288722	21.6634786073951	58.5976585292553	44.5429100799535	66.3017531523507	315.729546517037	208.437404459255	857.984667932395	550.613018133557	1223.83121711493	386.30772124998
Xanthine	144.784072273804	223.31294409083	137.557625699169	106.938096441247	182.367832144952	283.389322764257	1.28230837115053	0.805265461114324	3.71646942375043	2.3726181783146	3.49522997932602	3.7208501223637
Eucalyptol	16.0560244568825	20.5684054584528	22.1409004592878	3.64832310911513	15.0203137039049	19.4464434827212	14.9940191343261	21.4880318558918	15.0712402178087	14.91267685947	12.749514181476	3.25474175384717
2.4-Dihydroxy-nitrophenol	318.252638081381	192.393281791517	153.643556714299	244.732576450603	363.630454716156	357.427862689183	216.835904898185	36.6722707750906	217.298618004154	76.4568726640174	84.8754318045191	29.4774540119848
L-Histidine	190.485698171942	112.497293173092	136.794107272608	247.365574431858	156.261411611833	182.413322743405	89.9306688250953	54.1313815723237	129.926750155918	273.552347097854	284.136556451231	200.258712784763
Phosphoglycolic acid	427.681444657224	296.833073044038	458.328342205776	381.250381125977	439.90129131471	341.626913663889	586.570123674841	548.702204855918	494.874675101258	589.632701854289	478.835531827973	503.194684894335
4-Hydroxynonenal	10.8675040994919	59.8526128346473	61.8027479919276	63.1567595875188	59.5627385059346	62.0985135218772	69.6303752092504	15.3070032629374	11.9241761155562	60.4964088249837	50.4354699910481	50.0538565395615
1-(1-Methylethenyl)-4-(1-methylethyl)benzene	67.5326821186926	86.1575707021645	97.9430969196397	69.5030104912739	66.5946407874368	54.2808349474175	63.4295135759504	68.0432518956742	61.3597263064268	72.925993741368	77.9262086320797	45.4507545798329
N-methyl-L-glutamic Acid	111.393703956822	43.4562877285514	14.9093658677375	53.5756902891747	61.7723068907077	138.945290548715	72.1903456714736	629.622199650912	333.555267004245	256.607124791773	265.477827831703	309.160963439176
1-(2.3-Dihydro-1H-pyrrolizin-5-yl)-2-propen-1-one	55.4520972152683	60.8763332380864	56.5886174158768	55.3014580843608	17.4115975382495	28.4934110801436	37.882810222212	17.8587268646098	49.9317926365625	20.2698510032499	23.4398587824158	20.061724798449
L-Carnitine	4635.76082428848	3918.82795218555	1970.70942871987	2621.08144460088	3183.66286426191	2891.42381251673	4812.1915935899	3283.31217500619	5044.78234309576	6339.18576309084	5090.58613032017	6950.23262961098
Nicotine	1166.23567714354	1040.68344519935	1033.71919940087	1000.47503577245	984.924332144668	1128.31295289483	1071.79696813121	1150.30079359083	984.039249529526	807.056525874032	706.580369168943	893.267404826868
1.3.7-Octanetriol	55.7959266421221	63.832859082633	75.6630959452734	41.2948136796142	45.0767671815437	52.0826949327558	66.2592014577331	57.4837202675509	60.078665205668	45.2703376646782	45.9308672353599	41.0948858096154
Hexylbenzene	72.2493691527524	50.4169429282894	70.9377472876786	36.5491963245851	67.7452789984647	47.3897989040526	75.2873635187112	31.6785697097468	28.9820183679244	36.934924306665	42.574781921759	37.7870545937018
4-Oxo-1-(3-pyridyl)-1-butanone	377.873660459884	213.200304040427	153.719135958079	1356.51793699299	1388.09349802006	1378.65490412121	371.07431850657	2375.654968258	464.229609289404	1656.1891193988	1186.47874332393	1850.27757791156
cis-p-Coumaric acid	415.780559720219	157.030641943186	243.90844807854	354.607047453921	206.363500429991	205.928856554897	123.385084070677	103.181159629846	311.168984100839	494.307114370286	389.274614791943	490.709482831467
1-(4-Methoxyphenyl)-2-propanone	848.900683663936	931.258574688902	990.768436155569	815.115428602316	770.346966207291	807.538399248775	991.035152558004	938.331756879107	810.150159952288	743.737695895156	687.431842527828	668.640940835983
L-Phenylalanine	3237.56270457625	2107.76609005296	1455.5108146618	3692.67587463169	3481.28658046501	4386.59733151137	2391.18690604576	1679.47899743158	1795.61499096451	6895.78576679563	5346.18953153969	4758.34033038982
Terephthalic acid	172.832207782554	119.103289201244	108.999735880765	213.261510696727	202.996703922546	213.377050267368	70.1827919275445	80.2094580423274	75.0437836153094	130.670045611382	120.823630678415	122.456527734636
D-Phenyllactic acid	38.2188396208723	42.641228882567	42.6181428728025	34.8646752751761	26.4161990373576	32.9255478513635	25.7491261220086	48.0837629771563	21.9097818711642	24.6356326060606	29.3825775573525	28.973075118043
Cyromazine	402.910033008838	574.396660861552	450.999298628558	360.646134604191	396.242924078126	368.117282823552	445.046408337359	366.020515216465	290.703590594837	383.890967696521	375.350124382224	350.983062957146
Pyridoxal	116.397300095913	60.0110467776699	97.4595256633958	10.2044773206803	23.984336741356	25.805130847441	181.991263463852	177.538280725903	161.65298555775	38.3033425428373	62.6852154089412	32.9277508499727
3.4-Dihydroxybenzeneacetic acid	5.27563940111804	5.55934345340929	5.87346637977603	4.5528457078209	4.54317065150292	4.81404044930647	5.17749003294979	5.35914202539996	4.91845501525847	4.45266083220731	3.94509655910249	4.10710002185118
Pyridoxamine	84.1839429865634	129.090020137142	92.8403097932622	111.42748719884	114.370118810166	267.893536301216	82.7670331655809	124.411906224419	86.7217751577862	156.606275778842	171.601600717508	82.0492637086181
Geranic acid	106.043419113241	80.0344581109218	141.979492388613	62.5385584892075	89.9251560758073	60.8979920059287	111.037353709805	57.5692884483481	62.1814989902627	60.4411817658316	97.2550794601532	41.7455201163686
Chlorzoxazone	1118.33930698963	1364.03755841805	1370.25871960233	673.149033272775	813.038443147851	1037.34574778345	944.807882762371	1079.71065364071	909.889945238613	699.801752091689	687.453030432959	694.869176842779
Cysteic acid	51.9505946809011	54.1934938219537	38.1995523041071	195.636787160597	81.2171960363357	119.039052588447	59.0979946489472	31.5334313158902	86.504175949938	88.246205468497	108.802905285071	259.548651905786
Diphenylamine	23.9520013026006	27.6276800706652	26.3996737308993	17.8556960491773	17.815299923891	21.0123854893165	26.9559065521644	17.9041539644602	19.5153200638256	20.8149462469909	17.8361021490069	29.934223624525
Homoarecoline	87.6465975342448	349.877917856673	81.7899906184202	117.93810568073	79.6014621725341	145.971014151175	86.9728277829435	147.319470991405	77.0476620428038	866.092995833066	722.405148364862	635.918853498546
trans-Dec-2-enoic acid	29.8691497037914	22.599023413136	238.849451314871	250.921868497222	177.48040273237	187.666868319851	28.8974386327973	283.051428002728	24.9036173336641	222.160265652114	20.0977275371482	20.2441796433569
Rasagiline	111.613426855194	124.394935793633	144.865288819082	133.155593970271	88.4918519007398	92.0764495348125	109.365903429506	122.589481046662	81.5151248727928	86.4961471973772	72.8637926053491	119.732283007219
Gabapentin	184.722765995694	179.553973612093	174.288213863901	174.3515744534	167.825650107465	142.743768551191	193.884703274829	138.161950456274	178.024822560822	312.391010675238	488.112686390554	213.459284511306
N.2.3-Trimethyl-2-(1-methylethyl)butanamide	269.107957917068	259.433893050291	286.151797924759	232.432412833545	242.753254326083	233.931592193781	268.686749767143	270.582104534363	215.374987420144	222.408066703336	210.26730822108	201.012490821544
2-Bromophenol	1672.63247561568	1907.36153198947	2251.65548272941	1209.46627012531	1091.25446070781	1293.94570430629	1463.6667143481	561.072207140646	1572.80000687799	1106.23489205623	873.397971010299	804.666015080968
2-Octenedioic acid	568.170187980799	582.825638256784	705.368465116003	565.210925591574	521.43620674618	541.922298109688	523.136296517859	502.853212780816	525.078812917317	492.61295002937	436.86886714181	400.515632358389
Capric acid	180.599865517064	190.598017129487	204.913618687397	172.316146966825	161.695972144985	148.988149057795	176.1464579049	198.566724466562	175.876559400995	132.810603979752	164.113490582415	151.770255302586
Phenol sulphate	222.701766077334	146.205964390451	76.4641084386946	282.278640194448	625.482846192585	305.288252766469	177.334551644995	8.149200207711	196.291009520612	290.715260027123	395.652911179266	402.658476965868
Shikimic acid	9.12935495026683	9.47043765097967	9.92138911651127	7.90158981858079	7.8668688568948	7.76355727838779	8.75845311499874	9.1569443046953	7.8865537875959	7.50227620261762	6.97486608859372	6.92373567597639
L-Arginine	681.037173865343	415.638696949153	532.159697134377	1930.62669125068	847.82959968473	1393.51560140036	588.781109194247	487.903867347522	619.014390583327	2549.66421594282	2636.06416654728	2493.05084452021
alpha-Ionene	65.7669579190936	55.871596085631	51.8332441626082	42.9484922340271	72.4836061686643	82.8269344659555	47.5316786689161	35.2726934378456	69.0358434253305	42.9444334669751	46.8517521976817	31.1992346026592
1.2.3.4.Tetrahydro-1.5.7-trimethylnapthalene	67.0256706384001	27.7352142741366	26.8739287364078	20.7426982479091	34.676456929859	33.5289817934911	78.8933644749465	21.7069033194976	33.5574350965236	37.0746323227297	43.8283454359834	29.4485749833465
Allantoic acid	43.5609355676618	24.2856233615954	43.2346746685643	42.5713273794155	26.0152606956944	34.9757251058444	30.8075917777409	11.9891127339378	34.3583076570412	49.5131695800904	51.8071533893491	30.3659484779256
Polyvidone	419.881534309321	295.059509216159	509.339868132158	261.402322955304	354.132068295235	234.774480554761	525.989568217565	230.83389722367	314.73935866802	249.159714427951	347.854419786429	145.287327830009
4-Methoxycinnamic acid	4.53857988784357	9.22010173391849	8.67373230108547	4.91943756661049	8.81564234747194	7.67655635211282	4.93749954230488	8.78521390808769	4.25603873672372	5.08880717081828	4.75689644029523	3.68352260899673
Nicotine-1'-N-oxide	88.8757086069169	114.449547902451	80.4081943368739	83.5418671260685	67.4790697143339	97.1872031930693	94.4685305292405	78.5203293188048	62.0693245993215	58.0931635138785	50.5037484115723	88.7895958310985
S-Carboxymethyl-L-cysteine	20.9168422066309	33.2024930266876	20.4360988116568	39.8823747966146	19.2654835948719	38.8347463742956	24.663544829044	32.9106035628266	18.159396022059	24.0720076582038	49.8746323855482	46.3619752738623
Hippuric acid	1.53870930110226	1.46756388763397	6.98356058658246	82.2924736692565	8.50878646082737	9.7718664373441	1.39974782830071	1.42186108919404	22.6798344243947	13.7959761355806	19.0285927074095	74.1661248207622
7-Aminomethyl-7-carbaguanine	2.70930683419102	2.72808349081407	3.11683320037171	10.1752224214179	29.2426205518561	21.5236150035356	3.74356837696809	2.49663717670357	24.4796460526541	71.7014284469823	79.0928893290942	99.5588946786665
Nicotinuric acid	31.4603896684695	33.0751165941079	40.0180905442963	24.213350469251	30.1336952050062	30.5632810102464	42.5569507836645	26.6534042162351	30.7675742300435	20.2783146904441	29.0385704768702	26.4762455548155
Propylparaben	211.001983403744	214.112353211639	230.526643062308	160.07495928445	183.070861714622	165.762445851208	209.938983953404	208.6811616058	172.625696216268	183.519617881852	158.191682415027	143.883550939542
"3-tert-Butyl-4-hydroxyanisole"	15.8559076438291	19.8615429644501	25.6528319230095	18.4767697585946	23.5279760508142	16.0702828869846	23.8151045398865	19.3350671021187	26.1038764864367	23.7043582426546	10.5273441452723	17.610533628654
L-Tyrosine	560.169646437833	385.650154240391	265.125281655509	780.47456797208	503.27443332094	709.729869584233	351.570383343502	276.706991329104	401.060781141819	1112.36540693969	822.547351203086	940.073631475865
Phosphohydroxypyruvic acid	291.808134379631	349.841178982442	427.840402649305	370.932831789829	359.400027312178	323.9411280071	522.623994567122	439.718627785357	332.00722610188	409.350435509555	462.893871967838	331.638049347801
Polystyrene sulfonate	8571.58881141776	9656.58766950427	10367.0491883468	9134.90416460697	8389.54923772966	8660.68713366726	8841.85439244024	8826.3911155354	7534.06320907698	7388.69594720636	6653.48648958944	6415.31280146294
Undecylenic acid	53.9268574613224	64.0212081157228	68.1898319091749	48.9879752381996	57.2014620672865	51.5981146135305	51.8690194828782	57.429202773312	52.2340643044373	48.2361493359407	54.2339980530496	43.4449501631373
1-Methoxy-1H-indole-3-acetonitrile	2754.86190644239	3244.59228193628	2107.66684859351	2518.06484539026	2711.31467819545	2500.50466519068	2466.91396595791	1363.67287683116	2116.77977542121	1802.59207284148	1866.69713803959	1807.020913914
Indoleacrylic acid	1307.9494075757	1071.30204693815	453.845781421511	1511.08220834711	1266.85603737785	1625.69296488494	881.426594203588	488.699295795478	390.095769626582	1929.00434969162	1689.71357548836	1370.83869829842
2.3-Dihydro-5-(5-methyl-2-furanyl)-1H-pyrrolizine	352.589487625845	30.3596495014341	420.578771589806	351.311123597481	308.269002763413	342.636305584125	311.284755460561	402.243922347573	314.567891460078	7.97654602779283	269.42487079755	7.47817622207511
N-Heptanoylglycine	56.1936455555974	18.398666183698	102.450632128622	195.916171832499	65.9813069143097	23.0561226410552	35.7560021746543	30.3388859721911	79.0915640177777	35.4293358160915	125.509436877463	19.3461600018049
N8-Acetylspermidine	134.734329141933	63.6186531326404	38.3052275558215	1428.44721135652	2732.25704918165	2658.35442343354	1788.50814973922	1188.28436157597	883.81425321084	1010.68669723478	1046.95459161451	1426.04019445194
Homo-L-arginine	37.683208949916	35.0227616152432	29.5301463559207	73.5725357802476	51.9855362880212	57.4092639005736	32.7711224604839	11.7169088685859	46.4202124289238	73.1011082069933	73.658691394102	56.3255106155811
xi-5-Hydroxydecanoic acid	4.5289224623983	4.7513239486596	4.63423703721379	3.62881058035341	3.68005765630337	3.70460640722545	4.76552195792619	4.81495231880986	4.60302735168578	3.6014767162472	3.3977083744982	3.43914950577141
Kynurenic acid	97.1131232719594	117.434689498335	143.5857254154	98.6959296425706	104.408696082032	98.0179739022973	107.911743272424	109.347444665626	105.734803081743	109.197198060874	94.8469417769899	111.455368755162
N-Acetyl-L-glutamic acid	19.604468804529	30.3068875453388	28.9458360285217	14.289962375745	14.4819265857376	18.2358772882641	15.3312453495898	51.8534168434479	14.1867653439418	16.1343857469693	22.3150696567192	12.9994894910968
Ethyl 4-(acetylthio)butyrate	42.8530817976609	59.6936112807345	55.502829202306	35.7183386576617	57.8608539306864	127.464558507077	48.5208724688019	64.6673237665359	39.0023883574553	91.6593791783681	98.6263688506983	38.3850461524982
(S)-3-Butyl-1(3H)-isobenzofuranone	4.02878570863254	4.10688470695922	4.46053676050497	3.35928265159037	4.23195234924325	3.27874655338851	4.44390514621368	4.21641520852862	4.54502852608354	3.74388366309132	3.66221859290949	4.03359604489264
N-Acetyl-L-methionine	12.0105702195662	8.05512030376372	6.13605453311008	22.6187364518427	86.4299356396071	41.6925174491681	24.6554749664085	22.5026465260854	127.089183823102	222.390135835323	180.946760213826	190.727151332375
Scopoletin	33.3563670948945	50.9361017474273	42.1692363168515	29.8620704609779	33.9497806151897	31.0569798138831	36.0694846811216	44.0700489290383	30.58051782503	33.8472155350304	36.1515424042792	29.4682775097915
Quinic acid	7.48598453725592	7.58306607434422	8.20766460837645	6.46664151158471	6.68773841111956	6.57725153589048	7.36867388814654	7.63495263379446	6.70877780027881	6.4216865007766	5.67203300609182	5.9690145485779
2.3-Diisopropyl-5-methylphenol	115.762980170936	151.592889818329	90.2923693799456	76.556819348995	90.5941027910024	114.608669840825	93.7483773117427	45.7270407134307	68.2450306816371	66.4061086854049	72.6934247933619	51.0057262414992
Tetraethylene glycol	159.007328137612	166.132950982235	220.397006777967	115.160795875863	126.487017852337	147.828608547105	179.782098955165	98.0888914599408	129.978908873023	107.895271604352	119.629538504928	91.9923175018263
Hexyl 2-furoate	89.624522577024	62.3129814071374	98.6871008502468	46.2093526091554	67.8306417200387	76.0743391709987	91.3266771250539	105.158757992131	77.8785933053943	47.4803691037853	60.9125661539633	61.7989917661768
Selenomethionine	82.5702196951368	89.9989112330333	95.004015419356	63.7247101424349	86.9352651276384	71.1772990619571	89.123343180544	82.9543340263134	74.2944290920669	66.7394298134649	72.359560514351	63.7097562468791
11-nitro-1-undecene	117.370630800165	113.877698890049	137.490917598999	115.137009925387	106.503330082147	107.347675961941	144.771532754152	128.061049715255	102.750238516454	71.7070626423207	89.5437329521563	90.415526270011
Poppy acid	302.477132809753	294.861942579185	305.376032528675	20.4568967552068	44.1470294819351	8.30881300487065	33.588884173517	55.3166546643656	24.8136255611398	42.5667692183282	17.9496601125091	282.215915822375
(±)-Camphoric acid	104.165799932065	104.965063061315	123.72639510452	97.5830608753954	88.5760938604757	80.5688219750584	114.186122766956	113.07458818039	96.6009979065474	88.9988028135603	94.0921861948804	77.2065823370042
3.4-Dihydrocadalene	200.505731609861	198.284794647916	214.685474034417	165.755764291611	184.04063595085	157.739708385063	212.407471207683	186.441195817656	189.025788297037	154.520205677308	167.346626798717	153.423115904195
Capryloylglycine	11.4576428551084	4.73078444040688	11.3747292573774	3.98936102792845	4.85170941912721	8.56234695675558	4.75779960898724	59.5664976869468	8.86061882739318	5.28444174751339	7.01453491359784	7.92717028183299
Benzoic acid sulfate	8.67698834210127	6.9806576067716	8.08179460150072	19.6942273007604	16.9102260848639	10.1503339190782	6.29906513257752	218.508980029185	7.96765956341563	10.4518521909977	10.5590464601192	12.6945955394775
Succinylacetoacetate	1398.43662908737	1050.26577598759	1238.71292913485	1286.14314361393	996.842011979636	1203.61494923602	735.723260268995	152.134581031835	903.164112704845	1156.5339306922	1314.61173708058	1088.98384517159
Penmacric acid	9854.84906224086	12204.1245623429	8967.94571965976	10346.9639027309	10926.2403545232	10389.2677917563	9512.28367867209	9930.45009908056	8867.82824206523	7262.44101378119	7203.7990303262	6614.20466318989
Sebacic acid	21.5939773390989	25.674282800396	20.9844910638535	16.9557628211986	16.1762816691063	15.8632411029313	22.2818682242819	28.1653714786383	21.7159283855066	12.6001743070522	17.786916605064	7.7224117449214
Symmetric dimethylarginine	69.2145969479819	44.0301761878834	30.0109260824348	59.4465280422901	62.7054704410182	217.458995639204	39.8858380470209	13.916397318873	26.1883187165287	143.699732740331	110.585162778274	69.0477728634746
3-Hydroxynonyl acetate	5.20920180526923	5.76267112070079	5.58394707753401	4.6135050125918	4.59910539956016	4.64664188275763	5.47927667918724	5.79923892769316	4.82850059557864	4.48184666381014	4.13489244087041	4.11868996775434
alpha-Curcumene	2.95540607096824	2.86585424422678	3.04684713887501	2.46435143396902	2.49524093597355	2.38056596405939	3.54455131634771	2.93294901136987	6.78252531387353	2.57286716812204	2.53237607207599	2.31270234414454
Spermine	2.55899173026974	5.45184377436603	1.57227556115685	12.8706355734403	5.57745850792828	3.71706662630333	2.054882194986	6498.64037112588	11.1307480259189	12.656927938558	6.08443667118523	5.31736873888402
Indolepyruvate	760.798094145475	962.08426974312	682.320668924173	806.922190019423	740.073905828332	860.930529577383	819.911732016004	855.467253650208	671.615888613489	427.688081343808	426.09818485234	633.329487862234
1-Isothiocyanato-7-(methylthio)heptane	9.39516891012644	12.0158908571392	8.03160632999982	13.6509142120532	4.45512331657304	5.74721828410104	6.68748633057702	4.8557502433186	9.42850776483017	3.69637003764151	5.83999441220164	11.2923562912139
L-Acetylcarnitine	294.742941899967	259.742344381509	98.1566754947961	196.673054074487	154.534405216623	240.12917281389	499.159810663861	72.0743037108445	561.167600094926	2595.99268959834	2272.74953807457	3348.75818302657
Crotamiton	72.0966283787623	81.1618430810614	83.4819780242946	55.5955363383375	73.0371346946761	71.3816115767926	64.7091512777244	82.0717509124503	57.4835578372721	54.6430856485703	54.4224714585824	51.6156991381264
beta-Caryophyllene	14.5745264270458	19.4419707378721	18.3796470557149	9.24776158596705	14.5529835050207	18.1702992731834	14.9203797041873	15.5817110865071	14.278964269823	14.0436051220873	10.0499804651147	11.9160050783458
2-benzylheptan-1-ol	44.1114676314468	24.3790133906216	46.8910301622905	39.2364441705212	41.3921614001608	29.6200042869671	56.0580138499169	34.5267829212073	29.43048879331	37.3796529686268	32.3356617854843	36.8986004373662
Jasmonic acid	351.412161399426	453.623603197576	418.226466269427	329.721389870734	367.18418524483	332.370580983829	446.985181425835	426.352438815362	317.381352704441	309.230799938794	269.267543718047	308.926750757361
2-Propenyl cyclohexanebutanoate	2739.51015141377	2162.07185795971	2450.2798625487	265.342508235991	2234.74358134999	2254.47149167326	2043.246574344	1505.32160923361	1380.34872096886	1357.40366462058	1800.32761286424	1002.55925772175
Traumatin	179.156648657107	162.202987675226	171.517262465926	99.1438063257985	167.244027673106	125.337894485575	201.163564078771	201.881769876936	140.44030062105	124.193409342655	171.202827334314	140.771335301347
Carmustine	27.9184955484302	52.3640955438418	46.3218407743222	29.3402210930078	41.7908539876259	33.2149301754013	39.3165597736044	43.6778603380139	34.2490383508909	22.4040003797319	31.0237280052105	23.1587458667176
3-Oxododecanoic acid	47.0913481520911	36.8214833886199	40.0568243160568	32.7715390041884	5.9198987117846	33.2877140436243	37.6396152002283	35.6820506393868	30.568215818264	32.8629856169611	31.5823545237486	27.6363958152553
3-Chlorotyrosine	6.27706728843758	6.26041244158758	6.79950907419066	5.0951713069424	5.49188094706176	5.27768336570192	6.77415633788024	5.98835175760518	5.92734359607119	5.70706448723936	5.58257669225864	4.93514751701446
N-Nonanoylglycine	157.886873205948	154.383138641212	176.484159137988	145.629531132338	143.990150165869	136.07802839322	142.40355278226	162.297882016256	135.967467079287	119.859132355112	117.177427477522	112.614532152299
Nitroprusside	110.524236367971	124.540937703429	158.33480771918	106.041901700346	114.161118791135	86.9414341953987	165.807348828166	134.127133205443	128.815541626859	123.716354876538	97.0038358524396	134.784001495234
Methoxsalen	825.809690914463	630.783993477496	947.076069122355	511.394417638605	732.474134433986	653.256877245238	981.782732059272	488.986306036001	598.780021179834	498.580102263968	659.609388248182	329.544429437506
Propionylcarnitine	121.433434660469	153.931441539354	132.778019334632	126.218292486438	124.300772204972	103.677474812723	124.419223598186	158.89420260619	117.307628831214	96.7941162775029	107.958996114514	98.2915148498936
Prolintane	6.77938575675511	6.17154944951683	11.5193983875685	8.33737808925112	4.78756588976809	20.429840402831	10.8347873398412	11.4883261645833	19.0407548692415	14.5311456721038	12.4997732835907	7.96384370414043
Tyrosol 4-sulfate	16692.1534058621	19765.4840572031	20949.1398061718	13518.8024625221	14096.0646493917	14253.7892762654	14326.2465763109	15198.7674106703	12267.4568876177	11106.1610435432	10948.9485616536	10646.4313363425
Primidone	43.3951670023188	13.4021709987449	12.161836095108	25.7554630710954	34.9267546038302	30.7608022797378	40.2650323872777	12.9889716674741	34.6076581899653	57.7098846502617	60.439873388388	56.6062172374275
Pantothenic acid	195.971887884872	108.628293988932	58.9329027882182	374.012629575824	458.918560933472	484.532167720676	268.376803524485	137.535795302274	217.869359010202	326.748452864673	400.921319477708	337.993764454633
5-Hydroxy-L-tryptophan	2.98608768311493	3.3670642535073	3.53478094661874	6.37690294900729	12.1140394119441	7.43078792603982	3.1534764036959	2.81945483150596	7.11541100791676	24.6160737946921	27.937084306204	56.6115155323002
2.6-Di-tert-butyl-4-methylphenol	17.6553150227048	7.71236273938913	16.5222705449221	14.8431585425426	16.707083260839	21.8049470882937	9.02384763283831	22.2145148619709	18.9043962326076	18.6925756686155	12.2299813845625	14.2174535547317
(E)-1-Propenyl 1-(propylthio)propyl disulfide	42.8064034189128	32.132744713403	45.645429949176	27.6609246594319	38.0919330078082	28.3840542381619	47.1574826266748	263.988103798058	39.9260905510024	33.4503350404906	33.9508745635221	36.3548368902316
Ethyl glucuronide	11.2793287568318	12.0786598616371	12.6603269412169	9.87261095995151	9.86321417337244	9.92960875465553	11.0708383266244	11.6067798875114	10.1115162748322	9.2964902207041	8.61987345200438	8.82535860484087
Monobutylphthalate	10702.2254426863	10317.0742676008	12134.5866418907	8752.7943207253	9143.6747835785	8893.94307179766	11268.0677411832	10375.253861459	9724.10394897821	8507.64821506811	8651.89601701387	8198.50898986438
2.5-Dichloro-4-oxohex-2-enedioate	2876.97221499174	2558.46544532333	2654.29182364673	1699.27439596833	1889.64210692763	2530.88559481876	3964.57799236997	1486.3866906881	1551.570795728	1929.78094024322	1803.83758755112	654.725811894674
Methyl dihydrojasmonate	1077.93093924493	772.294870740098	920.733009356904	742.982987411562	726.498822565038	878.756357943675	795.741213094084	465.076445271081	495.982787908807	698.844043790325	716.152605146301	367.72088279165
Myristoleic acid	293.165878155748	309.94826409871	341.916368364308	273.392398359478	302.08213025467	291.125600773709	334.893550011758	295.067189623113	282.365843695423	256.3653575769	252.998631632272	225.568688034687
Propyl propane thiosulfonate	320.754760725772	287.445694693635	345.654906855358	241.774767562218	263.076958264964	241.601293114184	297.844185953064	272.136315772687	282.629490669926	222.447807676895	233.14556761063	228.889156756868
N-Decanoylglycine	412.838981023928	135.925657225114	58.0529412258576	220.766694732694	310.833735951514	304.38852229494	451.699759753029	242.639038602518	53.6962726415264	226.525878574871	185.461524514233	193.409205355345
N1.N8-Diacetylspermidine	6.29946486991234	2.82193538857487	1.39407454318432	95.1043126248825	126.273478537616	141.507665160384	504.518423803007	14.7548934452029	88.9769964425182	138.585168226605	208.124162137934	326.502119966879
2-hydroxy-3-(sulfooxy)butanedioic acid	5.70098620098571	8.10436476490425	7.30571433373513	48.8244534025888	18.1479619930717	24.2232655441032	3.53967360900043	1.82004023009612	16.1741643072816	25.1350627165541	29.996642597532	61.7164870639423
N2-Succinyl-L-glutamic acid 5-semialdehyde	3.09982743020417	3.22545991936636	8.72684014230369	2.49986752100255	3.27897513109981	3.0723260244198	2.87997824450394	2.70217928779892	2.42565747086541	2.28761532737927	2.09790156952302	3.09620417296557
Butyrylcarnitine	411.898818615415	283.530949050925	73.2397867542404	569.297992520888	841.255982678539	1055.72126627581	151.734921990919	149.252235017648	174.582838405811	3156.05956599817	2121.29151280237	2695.26478655118
Cyclobrassinone	44.8530980593995	36.7954255930904	45.3267201178765	40.5726997964976	51.4933241903956	29.8884434335795	29.264323568144	15.4032257811758	66.8476972815881	32.7477535583499	43.1271744974276	53.8282792229728
?Protocatechuic acid 3-O-sulfate	298.606019767182	293.665340961274	287.874596666764	316.678664143049	267.967716323483	248.509373378322	121.411747940523	55.4114598962388	300.403753981713	240.073859369726	229.961965105812	208.969869887417
Eremopetasidione	63.0958205440897	59.8786557207555	69.4852411591083	40.0238827203408	51.0396734397393	54.7642138321377	76.7992618724096	56.5344055264123	47.7332894320656	40.7749711192939	44.323916614091	26.2847035918338
Mintsulfide	42.2941430336558	50.3218758350491	52.2975224954363	36.1533858589351	36.8190447715451	30.1144464763753	53.0154843265119	44.5248243103521	38.0239308858414	32.4022282170469	30.9523614246733	31.1603944063759
3-Hydroxy-carbofuran	615.090195496074	565.841485777593	671.407278365595	494.603196655565	547.570656009123	495.968117786689	596.764158241879	468.124534205369	537.395213208923	501.59272178676	470.050693347927	403.568555456177
3-Hydroxyflavone	77.7226741673932	74.1013176956252	85.5213577407165	61.9643268641188	55.2485806371402	64.5916114038394	72.261723367524	72.4893025092711	60.2941716040945	63.9169292936375	61.3726256951888	59.4857044809145
Geranyl acetoacetate	202.936805956677	155.221483720601	231.439624626051	141.18739410183	152.460260253568	152.030975602899	205.770194135985	130.607676881411	136.828637283734	122.946533737358	160.062819326454	93.1566448275633
3-Methylcyclopentadecanone	6.7339625522851	4.30565303406195	6.39444817417185	5.97238632336546	7.56307171109911	4.63274382177327	5.37567224545284	6.03311293964813	4.16110733423171	4.27211853437585	8.04535173482867	4.45498185096354
Trimetaphosphoric acid	6.91757910102612	5.46603837958676	5.95697110542499	8.47339405269323	8.94268621193799	7.99797300582904	6.40690652119667	89.4442564726589	6.27813100690791	8.2355548448899	8.32001875293951	10.0027283096397
Propyl 1-(propylsulfinyl)propyl disulfide	389.714534880507	277.727499316921	493.157379193586	224.768170356987	331.409508530868	204.505001331904	510.507433016	224.600766429435	297.55027586803	207.092885920615	303.357080208472	120.868370481201
Pirbuterol	43.6635879029717	36.5217140070896	24.6841420266983	42.5298250358737	39.1418041913809	30.8531022449473	54.7418833060448	34.9870408624401	81.8400133994948	88.5442183570014	72.5441624349525	73.1509531436163
Tetrahydrobiopterin	5.10612525353959	5.3563703472616	5.73129984117713	4.37493083613886	4.44283987944812	4.49511022446301	5.01174213254417	5.30200916571491	4.57745932542529	4.20849897264224	3.8465005558023	3.98904746380423
Cytidine	4.37645152590926	3.47380205995328	3.60149137599583	5.64463714401272	5.95726086208766	5.32793060546552	57.5252721203359	22.7862124452357	144.146029620864	161.800978185417	210.32281780387	109.351719944805
"N-Undecanoylglycine"	3674.89493571815	1193.51374726038	383.752879404242	1802.61894973803	3084.65315131466	2086.93575483221	3741.648788224	2375.44343290696	354.088566786376	2395.41887519526	2185.86574320468	2133.9223216592
1-O-Galloylglycerol	11.1202703480009	8.8421352370499	10.2369038634998	13.6213017957561	14.3757067120982	12.8570444604876	10.2993448386458	8.21084688117749	10.0923333231748	13.2389662631223	13.3747451936474	16.079764524022
1.11-Undecanedicarboxylic acid	198.054655396795	188.892004416044	233.008880933633	139.951197374713	153.841795737277	162.965568190978	158.632043732171	158.654189070562	183.285750042056	138.878719837958	144.300815403875	144.97888984655
N1-Acetylspermine	2.49144650403166	2.49256328613212	2.92301825302608	3.80044732159735	11.318754344909	11.2645211919723	2.35045508251496	54.0256781971121	2.337726132842	2.03220121032729	2.10986846795831	2.14678641807578
2-Hydroxy-1.4-benzoxazin-3-one sulfate	176.01412593255	152.369082037607	215.840179499418	134.167666787813	143.114670710231	144.295175159143	131.284055316239	123.29419858137	127.09764424785	93.4876250507453	104.052794321368	95.9906014462798
S-3-oxodecanoyl cysteamine	4.00385485029945	4.21916711094696	4.45756524749457	3.7252853848003	3.44796042066542	21.9976372410589	6.2970575096115	4.06722771599854	5.44691636787244	55.2962186387371	91.3792685305409	20.4186715008967
2-Methylbutyroylcarnitine	35.1426247836767	27.3394084920619	15.0088394655577	269.651759693552	189.781831416341	192.373132989953	386.934291238673	32.3320301870593	52.5801975849827	9030.73078318391	6068.98071574001	9478.30889234873
[3-(4-methoxyphenyl)propoxy]sulfonic acid	4.8668599466474	5.15245904491333	5.53291860548917	4.30870044870999	4.15002187154567	4.24410473570315	4.81643516093166	4.97070605730381	4.40416018087347	4.12259354686235	3.79348306417487	3.79894401293356
Asparaginylasparagine	85.5071082150352	76.1773071013576	87.3030107404322	64.6988712245265	82.1805163404075	72.7125813069694	80.6678785414154	79.383424326709	75.2757480844858	60.3772622247276	60.7490679150536	57.7811697062721
Zederone	18.2888759347481	25.0369362145367	16.8074749167811	20.661560505036	12.8392725218094	16.4857224231379	12.9161305056014	12.2184807432986	7.94054051971672	8.92840791265716	6.58950235855278	7.82412864338859
MG(0:0/10:0/0:0)	28.4677427798189	32.489501104249	29.3288792990879	25.6819391401836	20.7096076638084	21.2225330982734	30.5367968384783	26.8640568109947	22.3991716282834	25.6256755874407	25.9220689112792	18.8354074142081
8.8-Diethoxy-2.6-dimethyl-2-octanol	354.417867214786	404.594171094251	410.157728866304	327.172735368965	293.557288471603	302.105203430444	301.794166277211	415.805536328277	374.450705897283	275.397073933438	344.085308018843	274.939675109841
Pyridoxine 5'-phosphate	5.40262876287173	7.79397074760096	6.64720743258005	9.5998137610021	4.17732602949837	2.11762938931319	6.99484602610386	32.821989391456	1.95445154732919	7.6754186838332	4.3942105439364	7.97153126376911
S-Acetyldihydrolipoamide-E	48.4478682765536	29.0375981507751	23.4082204951954	135.444140926617	129.873878347856	178.000597760026	74.3964058500418	4.6649594595637	100.272028296491	127.90071406825	196.127960233603	129.261117152598
Melatonin radical	75.0340602563021	69.4329862578532	82.3811751817681	60.4256795493016	57.1418398298187	53.6576258335751	71.7364544289816	55.6449485399156	58.9664760271183	54.5033603769174	50.7209227591355	44.5893274487454
N-Desmethyltramadol	791.476475653922	274.757740155321	251.607538457618	234.883569296889	443.881699329384	417.968582320991	828.425422265655	225.105974588077	263.041406772551	373.773702324822	505.004622913729	197.235235238921
Diflunisal	998.861730320315	765.981478453691	736.863607188201	850.907536279754	759.685911142994	719.236317538069	867.216105110346	678.848390378622	526.456420465801	803.3098449041	722.769341630161	538.455504111315
gamma-Glutamylcysteine	14.5873595560848	11.6360383488202	5.02039634831041	41.9985955718686	34.646242710157	29.335218741728	17.3687186869497	5.45094449111636	20.8265816262454	40.1688634551805	34.8410745261204	51.731659633732
Gemfibrozil	78.2303449768822	91.9346095181397	90.59292213538	77.7079926366738	72.3677068126932	69.3023370517512	79.9303057611377	81.4421557390001	77.5876498698833	75.2459429477506	62.6409746814928	63.6248438412228
Muramic acid	23.0709632715603	14.3812289898062	10.465672884568	29.6286738649744	24.0082305273989	25.8755789094825	6.48771408525763	1.85382379039229	36.4119485499396	45.4671364421135	47.1213608191768	38.5537970605914
7-Hydroxy-2-methylisoflavone	922.723247526413	971.886628829497	1058.06696213913	231.19588900135	838.507318389643	791.396839322633	930.547705664658	886.585321386835	826.120299372132	808.965198800277	732.830539231331	649.337899461304
Neopterin	825.302042695447	878.018795342891	936.421361181967	677.008983077997	747.908575466334	717.760476319967	844.941781148331	736.996951349548	696.957951706664	650.193418588906	677.802912942854	576.926595523474
Palmitoleic acid	36.6311605855892	35.2643170439861	40.4571689583247	30.29295639822	33.3003567310742	30.554241625336	34.7804284287106	37.7106193459258	34.4388062656152	35.3082649055431	33.2358775386621	32.4616999899964
Palmitic amide	661.975158362066	301.985939870406	282.211122027481	746.784701604895	599.585051065588	409.69780575877	584.405912397683	313.721533471169	330.512764656509	586.644067977562	595.780371327393	539.380659161434
Glycerophosphocholine	109.0675473853	85.4317386123007	74.4757677976693	117.512196742694	78.6098968472121	117.886381802383	59.44109786766	306.277352649823	67.6067149594343	112.649365487657	49.9983694459362	175.370504152571
N-Lauroylglycine	10.2454410954231	9.24080045958784	9.21782134076038	7.34995375353926	7.00028706499399	9.26327237438352	8.68669564224671	759.704723694521	7.25967719947175	7.56767087569913	6.22789444188874	6.76925202660517
Diisobutyl adipate	82.9248563650632	105.269521923519	99.0021370407517	87.5732068987335	101.602670460612	58.2561265880629	76.8226382851011	84.0406846788054	77.3642874014844	39.3651481541331	75.9971722977441	65.3242625222708
Glycerol tripropanoate	76.2316872674018	110.854783589276	112.184987098763	80.7692511880283	81.8903471561718	74.4800129162488	85.9511198240079	78.9431987101515	84.441546589363	76.0369387188608	74.1638899597315	63.4298429550278
Aminoparathion	4.43950150774445	4.66029067188793	4.98550779220808	3.92195996303858	3.72254113103598	3.89452014793438	4.36654840429864	4.53142712544239	3.89461794765476	3.67377635137014	3.15635662828029	3.39795264218918
Cinnamyl cinnamate	92.6612473907341	81.647781330521	102.618233019227	75.0488676545441	91.5273722696351	80.4859998929504	90.6601816832183	75.5418195028602	79.9276739217761	68.071891612461	73.5443327745896	65.7121399361849
12-Oxo-2.3-dinor-10.15-phytodienoic acid	6.57582168710852	6.66505163819086	7.24259968227256	5.38029732229744	5.7532647294109	5.5288725035339	7.30115055807023	17.7170254572535	7.84940843995063	5.97868984040421	5.84827710076027	5.17003380404118
2-O-p-Coumaroyltartronic acid	327.509246274824	353.514877998536	349.625915542162	276.232158798614	270.150427962196	281.419282614573	324.00054453826	329.130238099233	313.956574271864	267.062262572023	242.612728921559	239.877084079813
Adenosine	159.104487338689	57.1428525426135	19.8460432771945	653.849589879338	428.37834730456	835.568485183772	242.453686061732	35.9183778118851	471.870884359303	743.833247586776	773.941765380819	1213.46256041088
Metoprolol	3.02055088047251	3.12131994265608	3.309670334165	2.5594601326996	2.51236478305857	2.60990591649259	2.95673483048986	64.5553358307232	2.587184287759	2.43275015585572	2.19430395155142	2.3324216113029
Inosine	277.932160771634	71.2351282226545	51.5873893996552	761.016560364129	1346.48463243996	1356.8835355003	76.6228661607253	31.3689725675387	151.895535711142	338.609867243476	418.467304605479	394.852885340089
Cyclohexaneundecanoic acid	181.706031660772	200.294071870354	212.155804869775	150.982707037734	153.495429008496	167.899745656716	179.000727364847	169.79532071439	153.698819146196	134.569311822654	119.287566140646	125.768095046515
Capsiamide	1338.64457709468	1330.85689038983	1360.96528748328	985.258846619168	784.012707549116	1150.45278835821	1145.01872389434	855.332426523938	965.048665142576	772.763971792093	769.08910059973	825.432952636211
Octadecylamine	5.02991178743635	5.59938886793749	5.76712909981931	4.73207615671811	5.3902621299054	5.16148747737059	10.9345518931839	6.83133987780992	7.19205427970708	4.89205621408349	4.55885902906986	4.18054050312627
3-Oxohexadecanoic acid	58.8178838697238	49.9998421641057	49.8932607600659	35.1435018137026	54.0702742312535	47.7999292097175	33.3632314245622	41.8456512248951	45.5398645266142	37.7317513091612	42.5320459098464	37.1875503900223
Tridecanoylglycine	140.99743368887	46.2118395755101	8.71319847006847	85.0404232101176	110.879383801488	95.1843513527693	146.191988370165	122.469650588228	7.40224445594392	117.664348681899	108.753236394069	97.071665343828
Pyridine N-oxide glucuronide	208.62628748101	81.1894843278301	35.9230423548414	331.140557590661	731.397145721713	675.309293270273	209.150179287722	13.1166874061406	129.413177211817	291.516766540041	428.848965852453	129.83324802278
Arbutin	2.51307658600927	3.93036680968133	3.89908385177785	1.99514931893034	2.14364691565034	3.01633217014606	2.95001087186738	2.42287285102604	1.65224412020767	1.22827065464071	3.22224179859665	3.2230604953356
Estradiol	116.81826675008	147.745942973486	144.703319525846	115.090125817372	114.649999840188	117.210154248223	139.610983977269	118.282544401921	114.641314414846	112.282407286312	116.537571815926	102.677225101297
Triethyl citrate	140.791521942338	146.414729986839	150.133607800254	126.931994857121	130.931617916932	122.967737582599	138.624002445072	139.881330534064	112.880520047462	119.970429772384	105.888615835667	105.724899263124
Cyclandelate	56.3261741137353	47.5680256594739	66.2992352135893	37.062575772869	42.4405785913402	40.9785446002341	47.9231622031859	45.9904299353291	38.6608911805197	30.9919273836019	31.9871776823594	41.8105871766332
Pantetheine	509.334544262273	475.300655749265	562.76427041012	411.733876636378	443.075061850197	413.725657977298	506.252608664188	397.192773188545	446.664690161469	415.006625641876	393.182762030031	323.351067959848
Dibutyl phthalate	61467.127832966	63327.7081375199	73060.7655965215	51690.861633467	56468.0276805941	52531.5043881223	62099.0747497926	59500.5830174442	57814.8530045479	48071.1452452761	51049.1768238442	57808.84355476
Linolenate	12.9909036223714	9.95737854966732	9.65313294958899	6.54583597892074	7.07468196931564	6.44717029678246	7.15481841457926	5.60991964486886	5.03868027337746	5.44940808677806	49.6642767783209	18.8805711901253
Oxamniquine	2634.3803844562	9701.3522650985	2947.75858400563	2029.90270138098	2279.036321795	2087.48093725228	2595.22187173954	453.393033207883	9745.52280446697	1781.27823782957	1896.18305235406	8349.71309308443
Linoleamide	178.452173805448	264.049866451258	172.629367681091	345.495982628679	271.943389808735	157.440869008221	231.962693510574	252.849085510491	247.191042254242	211.76279892131	237.540168469911	123.18176254634
N-Despyridinyl rosiglitazone	208.294243117681	219.391171890338	238.168407867779	164.539170801302	192.994607962512	176.838355223148	201.134933128341	193.673240059537	182.38232205472	169.574958092802	175.144856342142	155.927519008379
Alverine	688.978967833822	365.21714997707	517.639616889017	27.6378758485202	310.851479102217	287.701630470058	230.694749588655	424.469281080002	275.774216067011	301.167240304803	214.628363177044	313.514617242026
Oleamide	246.597624959308	179.486510918644	526.766612039372	1643.03639499168	360.905049272533	458.756582707397	390.045500438343	388.536928658395	597.355088851774	360.818398069064	869.078522854135	540.690614735832
8-Hydroxy-deoxyguanosine	89.9512107540029	42.4991884849929	36.210936786005	88.7474382681903	105.868403634544	133.730196367554	45.4734792105056	47.7884688432673	136.348966368152	89.2603300076341	151.289885972966	76.2180899336871
Octadecanamide	678.295853602091	596.731730238567	522.350638711271	1525.4036544177	644.398004005858	733.322927066754	537.580102776196	503.323969783955	576.673709257506	720.73112842111	564.957303934252	645.850759225309
Retinol	22.3828220211968	21.6444076106289	29.6828125955819	21.592098311703	23.9581128517781	16.3338914244469	16.4767489971348	18.5704986508025	29.092871216534	18.3372080426214	18.2125269939335	16.7588487665521
Etodolac	65.5509375505658	44.0208993394645	26.3458741555045	112.0940040314	120.795649940783	137.871961128822	49.991459279235	111.74117363111	65.7541812027807	103.699571170331	134.696236702451	101.837220790634
6-Hydroxypentadecanedioic acid	13.7464867767971	14.9148867681774	15.5734469101074	11.959504727642	12.6520853596486	11.7785425922441	15.704861773439	27.4281733566636	11.9517538383364	13.1641145150543	10.3743044756271	10.4426487667875
(S)-10.16-Dihydroxyhexadecanoic acid	41.7790777252172	43.4194716109627	49.9701221894974	33.7729604280595	34.4960214087756	32.8362310588033	31.7250048150095	42.7338241092551	30.1915490049665	30.4109059932466	29.3557052158337	30.6491558529515
Chloropyramine	142.936831412779	123.18371682388	164.882723313923	99.3168018525036	111.22032290718	124.816349693245	123.548062865176	116.012603234444	111.448499188654	71.1559894431933	93.812629041698	86.6594774173622
Edetic Acid	7.40811199483716	6.20240303845	7.18077725855673	9.55479659388582	10.0839813688184	9.01870074244884	5.53497862461767	381.067047794018	7.07936682606027	8.82029159428944	8.28502039963607	9.63067701755564
(S)-3-Octanol glucoside	21.4330709689852	30.166345165876	30.9897115821396	20.3021606969087	23.0973354936877	29.4032646237075	25.8135143386733	28.5484165627997	24.9088188074644	22.006335008703	22.3582926332689	19.1914601074485
Androstanediol	146.466268280759	148.609198845887	171.790240194538	112.810794169437	121.077472212509	183.608877007852	176.784870399525	144.861867787886	117.326105906982	144.51590145241	113.441325401644	118.362771095869
Oxaprozin	823.580490922732	876.708694980047	950.568565248536	155.601679998968	748.163950044955	715.174056269506	831.064441229532	807.786501564924	744.055509032521	682.812133020251	662.646771600965	579.546013855868
N-Acetylmuramate	5.92151233617282	6.14383217056041	6.64859983713628	5.26227299104519	5.30011100427307	5.24438312153748	5.70633704884894	6.03748295173632	5.31334894881077	4.94092323132223	4.51397424157474	4.6290012296258
Nonivamide	24.8791739615213	19.4166282253111	30.7186976321248	17.2154996127494	23.1414111061749	20.4093453440243	21.6859531761592	20.0041451605267	22.6933322951748	17.8017952152991	15.4887982005002	18.3823676599999
Dithianon	243.234245670463	250.077150618616	261.92930845162	256.254336827841	241.486826919329	230.553280309905	240.81558782231	284.619630686626	234.310575599307	254.731049957119	173.419310353871	171.021647035358
12.13-EpOME	28.0796942790525	26.6797295247363	17.2362307235051	20.0248009562387	29.2898232104966	28.2208275740647	41.2687462084308	28.0352666904281	30.7158740836439	17.4823667133504	35.6081004263456	35.5255487741766
"Hydrochlorothiazide"	55.3830786567471	21.116442990672	12.065108432168	30.7341042030247	54.2279584725284	65.6977450249996	24.6432720148591	5.3503105194815	21.9827162047971	13.815518705843	11.9693205147137	5.9609725358189
5'-Methylthioadenosine	1886.36560419683	2062.14086411361	1739.74170954364	858.425410277518	817.057715683363	981.268389961158	872.889649287767	35.080380979916	733.940551754603	707.077447782589	485.559997267491	839.160749562118
(S)-Annocherine A	181.795787553251	72.0163819241896	28.051317746154	98.6684859830011	158.310293922405	110.614125444694	204.507245959552	88.2651076641873	27.1348571428446	120.147537451155	100.557278802989	71.8802468305371
Phenethylamine glucuronide	220.512550455734	183.431538798616	283.926118390435	167.847436018197	181.539265062527	185.478841333968	171.472522954352	166.007721930001	181.292630806899	107.663062310603	126.41760504709	125.210170730624
Palmitoleoylethanolamde	11.0942620599692	44.4403401269168	10.6274209614663	32.4994597580397	10.9380083186697	31.489427465672	12.5306799260576	10.7338066963775	29.7495807634194	228.608367150342	164.31308813723	118.577055656902
Tridemorph	4.64798922336623	4.42499526675886	4.6171992640617	4.09369571561929	4.38653423179753	4.53697805484783	3.93689031298534	3.92422263614844	3.84804176164365	3.72652472552089	3.63240574875529	3.60037826291428
Ricinoleic acid	69.5095356746671	68.618609698301	59.3071820533802	63.3831983431574	65.9726042916958	46.1946375178105	74.1816625758454	61.1443421832576	58.8267194525056	68.9163075938387	138.586750685843	156.667110442805
Palmitoylethanolamide	69.761781224222	58.4313802645458	44.6372008166114	330.781124739099	314.960842858998	201.166205386941	185.355144226678	161.934347972755	75.5553583975562	194.439583888008	165.442554270169	198.215511555935
MG(0:0/14:1(9Z)/0:0)	78.2419951201852	131.861969220846	154.613950594592	120.155326902749	113.79099202778	119.680751763122	134.196016466575	151.566440867945	124.255854204196	100.489061979971	95.4961974287869	57.5521639891024
Sphinganine	1199.83082332783	1102.96433830417	1406.80752700717	1056.00918635121	1031.36749422985	999.425980549885	1609.11265562352	1189.33580031799	1015.56793539449	763.387081939558	809.313360175028	741.815234726099
Eicosapentaenoic acid	59.5708852878159	39.1356312802397	41.784539038671	30.6531286872288	16.2834017936336	11.2079282886166	2.35284585978923	4.13750584306313	9.12712600727752	4.10565258416602	16.8370344410165	19.0902252354847
N-Acetyldehydroanonaine	12.2466034765162	12.6551642974051	19.9346931836287	10.3771446333723	12.2856530964169	16.5799844609565	16.3458512387871	12.0421689712233	17.3271676480276	12.5399190960984	8.89664550110112	9.45663348972133
(-)-Epigallocatechin	7.96342328632864	8.33498555886758	16.5559665666453	23.7101803693985	110.543643438275	23.6958415109714	6.29381526818977	1.67522829021765	7.65398867093942	6.077812144364	9.92839792558819	13.1181600257975
Oxandrolone	145.642956235973	170.860808693924	158.40433815574	119.211901856784	113.787025456937	114.580684382647	149.535034667236	146.862935521806	136.466123952895	115.952262071881	110.734257886626	121.282398580461
Glutathione	3041.12574972306	1736.81213966804	1232.89714664111	4089.61135250534	3735.08902083786	2506.17081592592	1528.72235823545	989.446253017314	2336.10355552663	4623.11861011691	3572.51729487116	6530.02205480185
Rutacridone	159.158776303606	170.465487268798	202.015355031788	137.882723761644	142.877575447777	151.878702692089	173.713762543146	138.309271402473	142.821106454401	125.716908721387	119.040467022999	124.964921542125
Ibopamine	21.3845954396538	22.6607032201164	25.3615647356117	19.5653047245825	21.0872615894938	19.9740567009533	22.7502648295823	22.1112122414521	19.0793479993366	15.2497908816346	18.1982903375265	14.099692235001
1.2.3-Tris(1-ethoxyethoxy)propane	77.3099928846105	86.4042253315637	59.4132422363656	42.3258498158818	77.1597050026648	54.2130792838943	77.8268200717477	63.5143691101052	57.0374678391382	43.1996466356659	41.5105971818261	34.0242145089153
Glycodiazine	102.698100333687	79.9862303875264	39.9814670976705	156.953406664566	135.859342227382	108.243686652828	22.4977426051915	12.6877707930078	87.404592272874	123.583376760736	81.4956644366399	97.8859206774865
N-Acetylneuraminic acid	34.7084156551964	37.4332363473335	19.927559687087	57.7289601556149	48.6723507119132	30.5566658040072	5.48929796088152	22.9786690065642	21.6430554129583	27.0590461986843	33.2048053665441	16.6185807598607
N-Hexadecanoylpyrrolidine	201.195317257283	187.141838773422	216.091609465916	181.718579815618	152.680112994068	230.535616139619	163.066166832247	195.125310822342	138.172891062985	130.837759226683	126.738920726203	175.350093532523
(R)-2-Hydroxysterculic acid	102.255012252861	89.623482398594	114.758869450963	68.6409688944458	85.2574663641097	86.4630112501753	75.7440463325194	76.0119868023583	62.3053215280467	53.8923295528452	78.9603734813606	70.7906538740251
15.16-DiHODE	26.5055689542494	24.4409670918495	26.2573115878953	22.3533819423999	30.0177516148513	24.2778951152628	30.8656292215196	23.5216969987759	23.587650372557	20.3959529779114	15.8664221207065	15.408363115065
Dibutyl decanedioate	2080.88945973985	1895.96758932998	2250.23705674595	1492.29375290908	1767.69349367065	1742.23511741218	1549.22352169161	1735.16038414599	1604.60289698459	1168.98652821571	1099.00467636572	1272.60724228344
Menthol-glucoronide	18.7412578291374	23.2910319165216	19.5239177786641	39.1128228326897	26.1431386731216	37.4871516742091	18.4200462824406	18.1052226063169	15.9137016710073	15.6205109197572	13.7675276270806	13.9816235804568
1.2.4-Nonadecanetriol	21.2119590046451	21.6053050205798	22.1641816760338	17.7146580502091	19.1330672428933	16.796088949854	24.7493894835785	21.0076902612237	35.8588421136532	18.6526577310901	17.9252353779871	16.7992010661853
Phytosphingosine	940.155871892061	713.491334972372	757.576510426701	577.283059461943	424.469880011521	576.966338412566	1344.99094566691	766.478283677896	590.196918368181	408.735017054566	494.644487729281	432.839521156566
Tridihexethyl	206.219138278652	202.678416837083	179.478428265128	158.482353967977	198.361774250006	158.054278552292	276.363842592203	187.803884977032	189.490457879077	144.71915181617	241.260580669424	144.56427115951
Valproic acid glucuronide	1.75902592926567	1.9736831553043	2.02364524655721	1.6096623288522	1.61209752159517	1.60957928043189	1.86944278692634	1.85458402071231	1.67174304767326	1.55064885672821	1.45864254502803	1.4050552957916
Beta-Citryl-L-glutamic acid	26.5394359795745	19.8576425115012	10.5446540659244	110.994609922553	105.62852015704	74.2325005422328	85.864556067986	112.891534169682	156.68153821372	215.805417657299	160.058627316551	276.942076357988
Alpha-Linolenoyl ethanolamide	39.6172966674526	31.7821912239589	44.3393745296185	24.7308822223292	27.9866321119986	29.5261499993303	29.507778538623	28.2508325612102	32.776578017609	13.6128331736724	22.2831469972726	23.0691672078499
Chloramphenicol	154.75937949792	150.67409757335	169.584129060881	114.333132794678	124.99518688931	122.577976200927	152.214749382799	136.804357072547	141.992080440165	109.405700445185	120.662591432377	111.463515500892
Linoleoyl ethanolamide	15.5014730176639	9.50361694642872	6.03019615279546	7.54810808763866	7.81721454748173	12.4514804302149	11.3028646511892	7.93714392713889	11.8959209795853	9.50067074001182	71.7343763851853	9.69642154843024
Uridine 5'-monophosphate	18.0043386506357	6.14326831786453	6.12561288478921	167.601194938383	125.996165931673	84.0938031542392	16.5952375297029	17.7014037758375	24.5640036451914	192.295055298903	114.034318307174	206.060787589647
Etonogestrel	148.614445543474	169.821731781535	13.6977797060762	79.3431366289213	193.475429801211	186.155393933153	69.7996285294697	118.61262051979	15.6367665758716	195.177782175373	98.2943454700255	123.129801665685
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one	46.7904519019088	32.5928671866623	37.0519810098558	37.7805450740466	39.3006090027839	39.8976812397455	56.2574373239657	35.2831485570756	48.6052888814522	40.9955017147797	35.9084216978452	31.4322105406245
Ergonovine	533.714975488853	435.784235955941	533.847636166072	264.225664890171	236.131375767969	195.057557272132	437.536280291513	323.843957762387	325.641928193544	265.156957617499	431.90088144624	275.025882773595
Oleoylethanolamide	20.5768330058226	13.6171680758154	19.0895430382969	21.3980677054088	23.4876981723288	23.6454833112116	36.6269180994142	31.159207572408	30.9335173457696	38.5921074705013	57.5280359495708	40.6705539706285
Stearoylethanolamide	37.8546863716071	34.3048769762728	33.289866032179	32.5074661661528	37.4746664001389	26.5809464018912	42.5310350899287	32.6915585537757	39.1936575469778	31.0046972399882	23.9103110831385	26.3482197438274
Docosahexaenoic acid	51.2458661148021	29.5098670465238	23.7771567454904	20.2510992510669	11.8739494539568	14.2022756646829	2.63116307399792	1.91923752176185	8.0386605393576	5.46709821510233	18.9652153968735	22.6047902989792
Palmitoyl Serinol	25.2369033369231	25.4984690325956	32.610007619882	22.5754245237854	16.0138742921938	19.1403813341746	18.2348436378437	20.9575008114838	18.400010094004	16.2603466800732	11.1157418048696	16.9396757710675
(9S.10E.12S.13S)-9.12.13-Trihydroxy-10-octadecenoic acid	30.7708140423694	22.5160540365088	41.4428282563269	37.2937581122949	54.8449235192043	11.1243514959563	37.1528824062353	14.8675486194498	26.728934382658	47.4177948668415	36.599881474564	34.3242074158748
Docosapentaenoic acid	1.50131705148381	1.68307675410543	1.61300393860731	1.31850943419572	1.31294111363896	1.37014777288	1.54719604994766	1.62526262523112	1.40752331562049	1.29105859339553	1.17619071225967	1.20681532502238
Pipericine	73.5486086817688	60.030594562009	65.0380649699607	44.3385190252227	67.3005958716598	62.021372181528	89.650514270091	68.3156206335039	62.4359587627246	97.5687955153972	71.9478228755057	44.3271566157662
Captopril-cysteine disulfide	1.28764608463899	1.38488989619094	1.52410256484973	1.14839988902937	1.24442515238417	1.10322023286281	1.17755405396859	57.6550184152254	1.17836426968797	1.09731095387843	1.06350935700105	1.08211837741512
Lambertine	147.107003284919	62.9182950479117	24.9074370712494	81.0978397780924	118.69021245492	90.6009000842768	143.446085325721	118.019366624288	24.4748521373767	106.251955273175	87.0312333338957	101.839256995169
15-Acetyl-4-deoxynivalenol	11.4018943485009	11.8178857561662	12.3806150721315	9.86016583493517	10.1860866015024	10.0178041702486	11.0286348825892	11.426686459128	10.1208404729906	9.36187390078723	8.70373404454351	8.6399298786489
Aspidospermatine	21.667031169539	14.8246577886382	16.06607028011	20.3947558547033	21.893557434914	14.0814397016349	14.024769654799	13.5292166772542	12.587164956525	12.3697952285987	11.8791968476857	17.742291395676
8.9-DiHETrE	17.6674248799909	14.4204800711333	5.87485962167614	12.4642794696429	4.68670773181023	9.04654766679132	16.203055982904	19.5482375233054	5.39649690170831	12.2928162683837	4.77805770676778	4.23558029040749
Cyclic GMP	110.324012286057	62.078985369431	14.1909500705406	295.138530254246	359.421612043433	146.690004762541	34.5540641347989	5.58252949865555	168.488341287096	266.386464538212	170.650069359145	919.537597106599
Adenosine monophosphate	102.401790852744	10.8927093138665	7.92389788323303	1462.08730104669	796.131696282149	382.727961721552	190.728790818294	91.4569686763798	164.019977144062	827.232997709506	407.28693696837	1382.95402869958
Inosinic acid	8.72212806987948	6.45504203971039	5.45420392706749	117.435830700258	55.9826405940757	15.3580564042838	7.79138884541376	1.972293516641	12.4453473111137	44.1051528540409	56.8740371228934	51.879790834606
17alpha.21-Dihydroxypregnenolone	262.139737254551	220.835563120904	310.259381097239	272.639830368889	211.883348027548	197.158975654196	170.261916260864	235.4035774241	170.478693531815	140.768039436452	114.783122879519	170.473980746752
Pipercitine	61.060417262491	56.6562236855529	64.7347012199828	42.5482805263187	63.1294401518779	52.7714802192541	42.422757742517	50.3681893432256	38.2842043548321	38.0279609166059	34.3336703286976	34.0097157229077
Penicilloic acid	21.0148151098946	21.1155282738432	112.230868637678	85.9315028928547	10.1101231842273	15.9892684492534	104.981004627478	16.5835474935478	167.88409147548	46.4387162236101	47.7468792923845	95.4636043457609
Piperochromanoic acid	9.62891604620739	10.3801911827104	11.4666053560622	12.7503500668384	8.76518897941376	9.10621721366689	10.5678253914315	10.5043254188815	8.33425133367651	8.65279893519299	8.45197716260123	7.76630927507341
MG(18:1(9Z)/0:0/0:0)	16.4617124077161	13.4316078681247	18.2282434401042	16.1118223534687	9.85063966756038	13.1408600447116	12.8461440220358	12.7283729049735	10.7044955765254	11.3555325829417	8.41124118281239	9.99615297894981
2-Phenylaminoadenosine	2.96769888345975	3.11343346998386	3.03670910580003	2.3778762381149	2.41145727010208	2.42754350282226	3.12273709940073	3.15512767972561	3.01625811560012	2.34029096161996	2.22644026985184	2.25359569148467
Guanosine monophosphate	50.31882906252	4.97081607654334	4.59072005251102	209.506706330944	200.852967260448	135.326350147167	82.891134655431	54.2016863700909	67.6939762619874	318.363793791439	241.466319889208	233.010460923127
Gerberinol	18.3081877024879	11.3689302526128	13.9252627409907	16.2210696474227	13.1060781596203	18.4833387505784	19.073667236232	7.75723153904652	18.4186639097419	14.3338346866674	106.525811306154	4.02996814524773
Tetraphyllin B sulfate	44.1576190035933	43.5886074946096	51.160281693829	40.6122585134985	42.4654331781163	40.4235932757546	41.2310859984971	45.2627485177611	40.2468381984438	37.7397984342104	35.2575722987977	34.1414984994729
Cilostazol	3.9827514764139	4.28467738426087	4.29061499189912	3.51129111305279	3.50387862441283	3.64496213882603	4.0435234557973	4.04380693824918	3.56814997437005	3.43790311090291	3.15848209645197	3.14619580511709
Norgestimate	6.39643115304587	5.44747566912111	6.44443346804143	5.16178482359641	4.8541575190469	5.15058720738735	5.17914030659429	5.99147372772694	5.09071772870943	4.93460925976585	4.99474493195582	3.99048306343777
"cis-5-Tetradecenoylcarnitine"	85.0614989397527	75.6029445734872	92.5783150685992	42.5722618373593	50.1197874237282	67.2629359497421	43.4236767415969	63.7624457651249	44.2758569468401	54.20718015312	53.8218568468362	32.3556338654341
Thromboxane B2	25.9011343682964	22.1495549707772	34.5603922811793	38.7094961557158	63.9572879995678	8.68081864949887	35.4245894036581	16.7756579520626	25.8098803346779	36.1418271693395	25.4569074410878	21.3767608833801
Tetradecanoylcarnitine	236.249372100484	184.671897040295	60.8171622553543	100.490168696538	123.281444993026	94.7510593791094	266.523805078043	272.667606726566	461.299919477138	91.5653609124753	363.733955498472	118.481847395187
Tangeritin	15.7144465496163	19.37182432142	17.8650617939462	13.9122234134152	13.3998712917695	13.7036524065426	15.5516315911848	16.0497518949899	14.2204502527262	13.3379508075927	12.2486546772145	12.7628050524623
Hesperetin 7-sulfate	137.271610515995	152.510981913229	170.810860879974	115.605297239741	125.311811181694	124.070606635239	129.481676843854	119.106901125843	123.651124907234	114.266214558431	115.528605996861	98.0836243457566
Pentadecanoylcarnitine	64.5766841698102	58.8140840337317	19.4668859010308	3.66924092521854	11.6809037121933	4.96719597607887	112.439279200623	113.724363767726	161.892911871168	7.9233268569505	23.3702656874973	8.30413630053306
Nutriacholic acid	11967.658069243	8700.45965241301	7934.57649595868	12616.9917614938	13041.8858502908	13288.2194731724	5007.02940972609	5851.2828473723	5085.06236194471	8415.39909245314	6621.32142909222	8548.15771173671
Arachidonoylcholine	68.3777104090759	57.3287375286495	49.2580321462025	57.3289379885967	55.1466226441397	62.5813448976032	57.1329176759464	60.1013995596382	53.9923605313229	47.2457175936939	43.0727629512607	43.2333623995012
1-Hydroxypyrene glucuronide	4.7791642889642	5.05961719419591	5.43322127675262	4.0962492201532	4.07524287617404	4.16763046684112	4.56821775851851	4.88113920277676	4.32480188253788	4.07084873626262	3.72512852020407	3.73049106845439
Drotaverine	9.4549789106642	3.83002219984771	3.55765793129004	4.33636852524035	6.56047813031935	2.94193973663265	9.07607849963721	3.88131276072065	3.4493991782368	2.8685312220402	2.61804795059757	2.61661886686744
9-Hexadecenoylcarnitine	259.714651168057	208.768435529208	104.23151407302	486.090122078163	118.68711580032	71.2362848592994	370.705498981267	317.30253176659	708.88760897882	636.553780904632	682.499478685774	722.575621238363
L-Palmitoylcarnitine	3713.04197079854	3816.45160155249	2031.16359392368	383.402973367764	1172.88562599543	600.07844018323	6340.62484429661	7901.5569259667	9973.35240579628	238.459416506067	1045.71965113754	332.782278264614
7-Ketocholesterol	57.9490537198344	94.5049741737597	86.2259733217306	73.6813333712818	137.10238587252	88.9724447066893	108.498503226491	117.916810267019	170.985508950014	79.9536608860419	172.350724331704	201.369645971326
Nobiletin	18.6928627766418	19.2326137894635	21.2243016272525	16.0626157967594	15.6550872887795	16.1916188519183	17.736853865037	18.6150133604083	16.2654201741239	15.111415087578	13.5152779636071	14.0002588950229
3-Oxocholic acid	23.2405977894726	13.8259513962682	11.9395031230349	25.1835055959291	214.132131894209	169.77061539364	8.16778979387079	7.63831821864603	10.0219841442061	6.93611114187058	5.87300430825175	6.80575533478393
LysoPC(10:0/0:0)	60.898571074339	78.8667488535637	59.4698191489723	62.5187582056453	52.9403546876157	52.7964190960711	56.9202356545305	59.5912261216708	49.3480263287578	57.1453710685725	41.0582748143677	47.117523288442
Heptadecanoyl carnitine	311.987238986681	369.935801216835	166.133487366318	3.22269389591797	22.5674015058123	3.68617352159323	480.447917672328	552.09973015713	686.478031936064	5.41858165786688	26.1831902023856	7.68208149809179
Eplerenone	5639.34893754633	4091.58004905536	6792.54433794303	5225.59558446528	5243.85587432664	4710.81669109677	6789.83895255183	2178.1275347021	5282.09825614506	3299.39257948692	3875.98535952047	3313.42604543674
CPA(18:2(9Z.12Z)/0:0)	2.40874875808715	2.5678113971285	2.74289786804346	2.11070752624173	2.20755012103705	2.20410172941661	2.55994975196509	2.53960267573996	2.2892266241947	2.10159381468998	1.93843387458771	1.92403371802181
Linoleyl carnitine	83.8043572614876	63.9277540566741	41.3862921483497	218.575100883424	35.1424381333962	13.2872248496797	156.068824533048	84.8293214807671	310.932107524167	240.576430917409	271.064078502369	306.620350154276
1beta-Hydroxycholic acid	74.4041881334379	59.4593671951382	81.5448150620071	64.7720661957683	70.1707878361074	75.8195502926332	66.4440479997929	63.8076093241548	53.5623673107015	53.0004825529402	46.9371928682557	41.8224966340894
Oleoylcarnitine	1858.3526531604	1720.74689314617	778.648865588154	1622.6343534809	426.684144636723	222.104035002349	3429.87324638555	4197.58914662105	5616.98478442647	2582.7498127626	2157.39187076289	2327.98313700288
Tetracosanoylglycine	7.44579429953195	16.4919198595479	13.5778779312401	7.94860055800506	5.81034831317541	5.95807522396863	7.30981651881766	6.00161353213515	4.36582785404383	5.27844493680536	3.42429669314239	4.42849509173923
Stearoylcarnitine	5164.08681210479	6534.10683567869	3831.06596650726	88.2010055438176	243.07606033365	129.696218437701	5751.70999750356	5837.75805571388	9450.32299589725	37.3050544214741	160.240031639818	57.8727876961887
Taraxacolide 1-O-b-D-glucopyranoside	135.685537104463	120.264188876475	166.712945180005	105.000053102747	108.148626855182	115.335350534866	110.394711631776	118.342673402271	94.2590984667067	79.8785931979933	93.5337254260054	86.6642890631626
Lithocholic acid glycine conjugate	10.5265047224795	10.4849041974102	11.1933595973337	7.90758608994385	8.98495351569007	9.51208227880254	9.7901260277684	9.42235445565616	8.44801989599915	8.07210711912943	7.49486014705369	7.65482496361165
beta-Citraurol	5.56486528317935	5.01149344084831	5.34280873006704	4.36214810209958	4.6171523469596	4.33434648314371	5.51080451932078	5.13726581362555	4.64156726279046	4.35120689616796	4.13983517949575	4.10041636894194
LysoPE(P-16:0/0:0)	132.919169616206	119.630648076271	75.0631956320414	200.876805958696	334.596190804058	334.642615396761	182.413383578476	25.2012194476056	190.711462637784	463.56008226745	422.247026965276	500.005251940642
Estramustine	331.85879697338	309.466242880775	374.835020702847	225.958775151583	313.819588596835	316.647490557507	280.537472825817	259.845386092005	259.38000197377	174.267401257477	208.510332676736	191.419724730938
LysoPE(15:0/0:0)	12110.1688481302	12177.246039946	12088.5943509668	10475.7509213788	10708.6533291123	10069.373333996	11464.8098726085	12966.9180115269	10441.4715713288	9480.38118171551	8637.84090812267	9018.73855623625
N-Oleoyl tyrosine	5.52839722194257	6.85276150760163	3.96697933893476	21.7641134384774	3.798286940551	6.10236952644592	31.7384581343566	9.22815763623062	69.0273701888425	47.9902272109536	82.6801765722894	133.664329622519
Arachidonoylcarnitine	47.1181928242549	28.8450756046422	26.1083263997993	151.766928041013	20.7452501898595	13.1653975802333	139.887424599746	38.0401845927707	237.087501162846	282.05098088216	421.774390417096	558.184502679592
LysoPE(16:1(9Z)/0:0)	2.57637387153711	2.87688036407206	2.86445992438045	9.50370408890474	2.25380208845056	15.2930239738175	13.2259210749449	254.528475206424	2.29514338998762	40.8013573079024	5.41157336844569	40.2326779139481
LysoPE(16:0/0:0)	43.2490657303622	33.6465693414829	22.2606499508077	61.493977085486	80.4589717902657	82.079376155679	64.284959009393	61.8751834944097	71.3261152939315	121.677446669844	129.812814617308	133.515508712196
N-hexacosanoylglycine	13.2239891802302	23.6784640160853	22.8100175831096	8.90445844103537	6.67282462729351	10.8160345227854	11.8350545732003	10.0642282651203	9.26264677202309	46.3658321503996	3.15674565292697	7.39315612388588
Arachidyl carnitine	59.6932853178666	53.2408272148335	26.3254269501577	1.77922336739091	1.95310695766423	1.67181190894619	170.841925885599	147.851053685877	445.98131554958	1.59818739776783	3.39763008820182	4.03127617281018
Galactosylsphingosine	1.61141373967804	1.47771716602678	1.72965452783689	1.43420924201781	1.35674755452158	1.26086592378632	1.69460323344273	1.59979899478596	1.33450756019319	1.44440636628394	1.24618756089164	1.23851049768447
LysoPE(P-18:1(9Z)/0:0)	26.5676234388126	20.0316977712629	13.8854968042523	43.2066769280469	73.2597067914669	77.353468679888	47.252194717056	4.23364678478048	48.9546360418337	129.821572419872	100.074644345906	131.216244998123
LysoPE(P-18:0/0:0)	98.5482204345351	86.3884654264549	99.2484093255307	147.143639205867	317.040906433263	327.755862774482	83.8339457820059	40.3648554054551	86.4987062090813	226.639727674006	184.900688957942	247.578457749506
LysoPC(14:0/0:0)	34.8369258400704	30.5696981572427	15.2207134484651	85.7018353190072	74.2358679112839	99.6460346135194	31.0023004336179	50.9088103295363	42.8822441552045	128.925295197017	118.694239978158	94.4861675596226
Glycyrrhetinic acid	7.60197309006584	14.5847547855544	7.75729525413973	5.1462001778285	5.44703886086501	5.11340149858477	6.50131598779433	5.95160025775479	5.47584211129334	5.6641440052032	4.8839287521319	4.83742480840195
LysoPE(18:2(9Z.12Z)/0:0)	3.03845888805464	6.47702769387206	2.60380230251309	5.80819572543022	4.70584268310077	11.173632613247	9.7850631593113	111.516126567221	10.1108393607491	10.6809501324314	39.6044978641358	12.0514836099561
LysoPE(18:1(9Z)/0:0)	160.083497210119	158.523765978245	99.6595160740778	198.049604440789	232.831074590995	245.452423578449	213.646551355241	207.598408600124	248.886038045034	357.426175625739	326.811469109724	393.558663005939
LysoPC(P-16:0/0:0)	134.165926699515	111.607564919365	66.9333077782068	112.552557300616	130.045151474917	222.439281006792	176.126533243836	112.836594789255	180.491944020019	156.541150556511	177.551166725412	149.981268218473
LysoPE(18:0/0:0)	151.746597320732	150.652431249913	110.09695738725	292.158745091084	442.966122730542	400.045118630472	112.592880812359	120.220516084353	113.341628952431	345.540814347086	213.071573092518	336.105080956148
LysoPG(16:0/0:0)	891.977543633287	741.534119751074	978.871797984383	348.786809433824	395.142591456452	851.007040522588	676.300669640145	654.006856757326	643.459621904936	524.537478615963	616.76294242708	297.376748756022
LysoPC(16:1(9Z)/0:0)	94.0168715118878	53.1144207320136	16.0015231578774	207.144233287522	140.053468869155	149.795535540314	77.5931847433766	11.6857159201661	119.709217518522	251.195401252177	225.29703609697	171.99669000996
LysoPC(16:0/0:0)	526.018554995303	378.673847502312	188.901625450486	770.508603683101	875.002321329012	1195.32427760307	370.96740841935	809.235767639046	465.148844965856	904.602145305883	916.932642270079	849.211765231051
LysoPE(20:5(5Z.8Z.11Z.14Z.17Z)/0:0)	3.52301288456215	2.91912846803031	3.00656066612825	2.49947552604168	3.10594434318021	2.50961428162664	3.5493181826367	390.810983078724	2.39396042574876	3.1935670672307	2.16817116234593	2.20178468658852
LysoPE(20:1(11Z)/0:0)	2.35736531463946	2.64843497632068	2.6311204126082	4.5271657625943	2.87112176727131	6.04824685411576	3.53764522085307	59.853579490869	3.65453164483495	5.05765858259913	2.54603193193736	5.78202230567367
LysoPC(P-18:0/0:0)	157.45604120703	129.819372700732	64.768090293555	172.751013128645	206.583420102207	226.506123508735	247.269699762819	184.08146437311	223.318631389372	225.338916961158	257.631856880823	211.71579170124
6-O-Oleuropeoylsucrose	2.63292354472354	2.80146967065289	2.89656600021637	2.40803250992722	2.24262189998544	2.33877793069333	2.81195324674043	2.72819241029779	2.30210703670925	2.30773608348366	2.08145923032373	2.0834012792164
LysoPC(O-18:0/0:0)	29.7709896794884	21.4635284193878	19.3313505568016	55.8440269677496	100.557528359835	131.519514490292	18.2084940343973	57.6680092727617	34.8072281764209	56.9814512467694	39.8315933348336	57.3720838759551
LysoPC(0:0/18:2(9Z.12Z))	21.6996947601633	12.3160069029935	2.90002918199158	54.8599772964271	37.0457890840119	90.9066722013768	21.5766954580308	189.58760793742	32.2541721625604	43.9224015443896	419.454306260974	42.6613447902296
LysoPC(18:1(11Z)/0:0)	608.562699287757	411.306654581334	176.601576392221	997.821929609373	929.563932853617	1282.15991283723	456.216149467613	587.787423436765	663.476603414728	968.778700659178	955.334633610128	779.190167109441
LysoPC(18:0/0:0)	310.899288919377	247.762642589895	170.616252343332	377.874395242711	593.55007292113	729.6359771187	181.342594634627	408.599529014144	364.143825416571	378.404965739775	284.288855674287	634.987100011664
LysoPE(22:6(4Z.7Z.10Z.13Z.16Z.19Z)/0:0)	7.00718773712127	5.2600014089323	9.25176885481899	37.1485092952408	5.30600969668474	37.3867529344794	8.81586459166625	1185.77597940544	8.67903846098668	40.833832343009	36.3265385386768	5.4032709748368
LysoPE(22:4(7Z.10Z.13Z.16Z)/0:0)	8.25152404456212	6.76712039099548	2.21127943900989	8.22531416752991	7.29724927754326	9.57518620304878	7.38371203978093	270.642770945661	4.31516772742241	10.1782627213217	11.2009314143736	7.23107113925531
Cer(d18:1/16:0)	178.902456885285	151.207785051507	234.781579728411	319.026453662293	257.487889184041	290.824358444025	104.412492816298	82.2036624592234	117.615335160028	102.891153234456	165.020253401631	110.630641547883
LysoPC(20:5(5Z.8Z.11Z.14Z.17Z)/0:0)	2.74251077795966	2.91807211086313	3.01712652863949	2.50825935503801	2.33596404419872	2.43612226987553	2.92899203311809	316.525382533487	2.81708518341634	2.40378840256256	2.16809348090882	2.17011636153145
LysoPC(20:4(5Z.8Z.11Z.14Z)/0:0)	63.2547481417852	18.9149634608704	21.0339096178315	40.1741198350871	13.6910527913159	44.137594437722	21.0116910769902	1783.81483942155	39.2513334412873	6.93059275273108	7.47025622164315	9.35321789993096
LysoPC(20:1(11Z)/0:0)	15.1018844176956	12.0024344297786	4.91744502898354	28.3314696265396	51.6618711108284	54.198693048971	15.7599829032851	63.7414081158312	23.5911377914149	51.4089862056069	45.0787487047003	47.9975793827339
Protoporphyrin IX	2.657556709803	2.91506822419698	2.96575029880097	3.39386930929434	2.42328481026252	3.2749561453508	2.68379985479181	51.239356592868	2.34288273974794	7.28746639953729	5.70251760700832	3.51731449965479
DG(14:0/18:3(6Z.9Z.12Z)/0:0)	5.16200303017973	3.68510170471656	7.98818767380619	3.25173919100854	9.30937693366197	3.56408839198325	4.38157792121262	3.40978664779418	5.35927396631963	13.0589093525674	4.11135884541797	2.58579167500061
"LysoPC(22:6(4Z.7Z.10Z.13Z.16Z.19Z)/0:0)"	5.87842932468766	6.00389948575834	5.29286617323512	2.02654861424867	3.79337634447067	6.02235416106605	5.29631736336835	820.529538748366	3.77583378102107	10.7629377192597	1.81790616517503	10.9906994438793
"LysoPC(22:5(7Z.10Z.13Z.16Z.19Z)/0:0)"	5.91598883546147	5.08130525502396	4.34227100707723	3.17715167445629	4.2886561957661	4.1444232679858	10.4804727592368	764.510401578042	4.10915455122463	7.48657858373675	11.0186117665252	1.68518666079691
"LysoPC(22:4(7Z.10Z.13Z.16Z)/0:0)"	2.76276209782398	1.75093424321743	2.25337511155734	5.0129600031438	6.34907555920416	7.53308110612674	1.55367488576059	244.324232684496	1.39207305706248	1.68576523274103	4.13127970854549	2.44943111042633
Streptomycin	18.4473171565554	12.2393609881367	8.34036900538217	4.16122023968291	5.71135924109577	5.37635194774331	9.84168515867152	811.325043080809	8.68463498618071	2.73744348644072	2.37862634651201	9.93877732163716
LysoPI(18:0/0:0)	5.53722272854075	6.17085663418852	6.03759514979036	5.03950445319364	5.01534704220426	5.07697869583132	5.96771234716584	5.92596127074677	5.31579887979927	4.92863718512848	4.55717050598178	4.60633157529652
PE(14:1(9Z)/14:0)	11.7469052226935	17.1081342392803	15.07732321007	16.2693602585232	11.720372428399	19.1799902344513	12.3485101071888	14.958966341656	20.2302369222312	8.89183724238168	8.18687787748807	10.5578938251649
GlcCer(d18:1/12:0)	16.6146271953407	30.2816309743148	18.7740246665456	16.7954820949198	27.2020828857096	25.4030698939323	26.4101351944425	18.7787257607349	19.7549770780417	15.7023174216481	16.5781828103088	14.4805532781561
PC(14:1(9Z)/14:1(9Z))	5.90710948191897	5.98726540998239	6.48716905596172	4.79487208854381	5.16820045496654	15.1102533953932	6.37490109580364	5.73699404763659	5.57799780535076	5.37070150715015	5.25355077412098	4.64427978112072
Galactosylceramide (d18:1/16:0)	170.395740312326	109.991963479453	113.257912097144	3.45010328210551	356.740047299388	161.989630817862	100.770671040204	57.8649580470372	59.1414723797898	135.955045034598	81.7453688833515	73.7266278493667
LacCer(d18:1/16:0)	29.1039350802425	36.0224851942764	37.607981518595	28.3059266175404	24.1588962258724	14.9940537301085	258.930013608382	201.910426265669	163.568645234174	167.686428211238	189.409183912453	123.583024107299
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	RT [min]	Molecular Weight	HMDB ID	Formula	Monoisotopic_Mass	Delta(ppm)
Pyridine	0.863	79.04285	HMDB0000926	C5H5N	79.04219917	8
1-Methylpyrrolinium	0.674	84.08186	HMDB0060253	C5H10N	84.08132433	6
Diacetyl	0.881	86.03745	HMDB0003407	C4H6O2	86.03677944	8
beta-Alanine	0.837	89.04826	HMDB0000056	C3H7NO2	89.04767847	7
Amidosulfonic acid	15.61	96.98438	HMDB0034830	H3NO3S	96.98336366	10
Phosphate	0.866	97.97736	HMDB0001429	H3O4P	97.9768951	5
Glutaral	12.725	100.05292	HMDB0029599	C5H8O2	100.0524295	5
N-Nitroso-pyrrolidine	15.537	100.06394	HMDB0031642	C4H8N2O	100.0636629	3
2-Ketobutyric acid	1.264	102.03216	HMDB0000005	C4H6O3	102.0316941	5
L-Serine	0.843	105.04284	HMDB0000187	C3H7NO3	105.0425931	2
Benzaldehyde	1.265	106.04227	HMDB0006115	C7H6O	106.0418648	4
p-Xylene	2.529	106.07859	HMDB0059924	C8H10	106.0782503	3
Cytosine	0.882	111.04363	HMDB0000630	C4H5N3O	111.0432618	3
Uracil	0.897	112.02757	HMDB0000300	C4H4N2O2	112.0272774	3
1-Octene	12.602	112.12542	HMDB0032449	C8H16	112.1252005	2
Creatinine	0.881	113.05909	HMDB0000562	C4H7N3O	113.0589119	2
Parabanic Acid	15.626	114.0083	HMDB0062802	C3H2N2O3	114.0065419	15
Heptanal	5.66	114.10474	HMDB0031475	C7H14O	114.1044651	2
1-Isothiocyanatobutane	9.461	115.04581	HMDB0031328	C5H9NS	115.04557	2
L-Proline	0.875	115.06355	HMDB0000162	C5H9NO2	115.0633285	2
Indole	2.01	117.05809	HMDB0000738	C8H7N	117.0578492	2
Betaine	0.884	117.07917	HMDB0000043	C5H11NO2	117.0789786	2
2-Diethylaminoethanol	15.538	117.1156	HMDB0033971	C6H15NO	117.1153641	2
Methylmalonic acid	1.316	118.02806	HMDB0000202	C4H6O4	118.0266087	12
2.4.6-Octatriyn-1-ol	1.315	118.04199	HMDB0030968	C8H6O	118.0418648	1
L-Threonine	0.847	119.05863	HMDB0000167	C4H9NO3	119.0582432	3
Acetophenone	9.16	120.05763	HMDB0033910	C8H8O	120.0575149	1
N.N-Dimethylaniline	2.257	121.08937	HMDB0001020	C8H11N	121.0891494	2
Benzoic acid	1.312	122.03735	HMDB0001870	C7H6O2	122.0367794	5
Niacinamide	0.949	122.04818	HMDB0001406	C6H6N2O	122.0480128	1
3-Allyl-1-cyclohexene	2.55	122.10976	HMDB0061784	C9H14	122.1095504	2
Pyrazin-2-carboxylic acid	15.638	124.03078	HMDB0059734	C5H4N2O2	124.0272774	28
Taurine	0.849	125.01489	HMDB0000251	C2H7NO3S	125.0146638	2
2-Acetylthiazole	0.669	127.01215	HMDB0032964	C5H5NOS	127.0091845	23
(S)-2-Propylpiperidine	0.927	127.13627	HMDB0030285	C8H17N	127.1360995	1
5-Hydroxy-2-furoic acid	0.671	128.01305	HMDB0059784	C5H4O4	128.0109586	16
Pyroglutamic acid	0.866	129.04273	HMDB0000267	C5H7NO3	129.0425931	1
Pipecolic acid	0.718	129.07899	HMDB0000070	C6H11NO2	129.0789786	0
2.2-dichloro-1.1-ethanediol	1.205	129.95929	HMDB0062193	C2H4Cl2O2	129.9588348	4
Heptanoic acid	15.444	130.09937	HMDB0000666	C7H14O2	130.0993797	0
N-Acetylputrescine	0.885	130.1107	HMDB0002064	C6H14N2O	130.1106131	1
5-Aminolevulinic acid	0.847	131.05846	HMDB0001149	C5H9NO3	131.0582432	2
Creatine	0.889	131.06948	HMDB0000064	C4H9N3O2	131.0694765	0
L-Leucine	1.474	131.09471	HMDB0000687	C6H13NO2	131.0946287	1
3-Methyl sulfolene	1.31	132.02455	HMDB0059667	C5H8O2S	132.0245002	0
Ureidopropionic acid	0.831	132.05355	HMDB0000026	C4H8N2O3	132.0534921	0
Ornithine	0.725	132.09009	HMDB0000214	C5H12N2O2	132.0898776	2
Thioproline	0.895	133.01982	HMDB0062164	C4H7NO2S	133.0197492	1
L-Aspartic acid	0.856	133.03757	HMDB0000191	C4H7NO4	133.0375077	0
5-Hydroxyindole	8.793	133.05275	HMDB0059805	C8H7NO	133.0527639	0
Cinnamyl alcohol	11.526	134.07327	HMDB0029697	C9H10O	134.0731649	1
Adenine	0.917	135.0544	HMDB0000034	C5H5N5	135.0544952	1
2-Acetyl-4-methylpyridine	0.892	135.06849	HMDB0037071	C8H9NO	135.0684139	1
Hypoxanthine	1.312	136.03847	HMDB0000157	C5H4N4O	136.0385108	0
N-Methylnicotinamide	0.851	136.06361	HMDB0003152	C7H8N2O	136.0636629	0
3.5.5-Trimethyl-3-cyclohexen-1-one	4.386	138.10445	HMDB0040338	C9H14O	138.1044651	0
"Trifluoromethyl-bismethyl ketone"	15.638	140.04386	HMDB0061928	C5H7F3O	140.0448995	7
Methylimidazoleacetic acid	0.913	140.05881	HMDB0002820	C6H8N2O2	140.0585775	2
1-Methylnaphthalene	15.752	142.07771	HMDB0032860	C11H10	142.0782503	4
Proline betaine	0.885	143.09468	HMDB0004827	C7H13NO2	143.0946287	0
1H-Indole-3-carboxaldehyde	0.67	145.0505	HMDB0029737	C9H7NO	145.0527639	16
4-Guanidinobutanoic acid	0.919	145.0851	HMDB0003464	C5H11N3O2	145.0851266	0
4-Trimethylammoniobutanoic acid	0.851	145.11015	HMDB0001161	C7H15NO2	145.1102787	1
Spermidine	0.652	145.15782	HMDB0001257	C7H19N3	145.1578976	1
Oxoglutaric acid	15.636	146.02338	HMDB0000208	C5H6O5	146.0215233	13
Coumarin	1.3	146.0369	HMDB0001218	C9H6O2	146.0367794	1
Adipic acid	12.733	146.05774	HMDB0000448	C6H10O4	146.0579088	1
L-Lysine	0.725	146.10557	HMDB0000182	C6H14N2O2	146.1055277	0
L-Glutamic acid	0.853	147.05315	HMDB0000148	C5H9NO4	147.0531578	0
2.2.2-Trichloroethanol	0.855	147.92526	HMDB0041796	C2H3Cl3O	147.9249478	2
2-Oxo-4-methylthiobutanoic acid	8.803	148.01597	HMDB0001553	C5H8O3S	148.0194148	23
L-2-Hydroxyglutaric acid	9.918	148.03758	HMDB0000694	C5H8O5	148.0371734	3
Cinnamic acid	1.752	148.05242	HMDB0000567	C9H8O2	148.0524295	0
Pentylbenzene	13.45	148.12517	HMDB0059834	C11H16	148.1252005	0
(3-Nitroamino)alanine	1.827	149.04191	HMDB0029398	C3H7N3O4	149.0436557	12
L-Methionine	1.309	149.051	HMDB0000696	C5H11NO2S	149.0510493	0
Triethanolamine	0.832	149.10522	HMDB0032538	C6H15NO3	149.1051934	0
(E)-4.8-Dimethyl-1.3.7-nonatriene	5.112	150.14089	HMDB0035792	C11H18	150.1408506	0
Guanine	0.898	151.04939	HMDB0000132	C5H5N5O	151.0494098	0
Xanthine	1.313	152.0334	HMDB0000292	C5H4N4O2	152.0334254	0
Eucalyptol	8.297	154.13565	HMDB0004472	C10H18O	154.1357652	1
2.4-Dihydroxy-nitrophenol	0.827	155.01943	HMDB0006200	C6H5NO4	155.0218577	16
L-Histidine	0.741	155.0695	HMDB0000177	C6H9N3O2	155.0694765	0
Phosphoglycolic acid	15.612	155.98343	HMDB0000816	C2H5O6P	155.9823744	7
4-Hydroxynonenal	7.783	156.11505	HMDB0004362	C9H16O2	156.1150298	0
1-(1-Methylethenyl)-4-(1-methylethyl)benzene	7.328	160.1252	HMDB0061813	C12H16	160.1252005	0
N-methyl-L-glutamic Acid	0.918	161.06879	HMDB0062660	C6H11NO4	161.0688078	0
1-(2.3-Dihydro-1H-pyrrolizin-5-yl)-2-propen-1-one	0.891	161.08412	HMDB0040028	C10H11NO	161.084064	0
L-Carnitine	0.858	161.10511	HMDB0000062	C7H15NO3	161.1051934	1
Nicotine	15.538	162.11562	HMDB0001934	C10H14N2	162.1156985	0
1.3.7-Octanetriol	3.219	162.12546	HMDB0033625	C8H18O3	162.1255944	1
Hexylbenzene	10.741	162.14081	HMDB0061815	C12H18	162.1408506	0
4-Oxo-1-(3-pyridyl)-1-butanone	0.67	163.06091	HMDB0062406	C9H9NO2	163.0633285	15
cis-p-Coumaric acid	0.89	164.04743	HMDB0030677	C9H8O3	164.0473441	0
1-(4-Methoxyphenyl)-2-propanone	2.836	164.08375	HMDB0032891	C10H12O2	164.0837296	0
L-Phenylalanine	1.753	165.07895	HMDB0000159	C9H11NO2	165.0789786	0
Terephthalic acid	12.596	166.02648	HMDB0002428	C8H6O4	166.0266087	1
D-Phenyllactic acid	15.557	166.06304	HMDB0000563	C9H10O3	166.0629942	0
Cyromazine	2.077	166.09939	HMDB0029862	C6H10N6	166.0966944	16
Pyridoxal	0.902	167.05826	HMDB0001545	C8H9NO3	167.0582432	0
3.4-Dihydroxybenzeneacetic acid	4.646	168.04227	HMDB0001336	C8H8O4	168.0422587	0
Pyridoxamine	0.745	168.08742	HMDB0001431	C8H12N2O2	168.0898776	15
Geranic acid	4.587	168.11506	HMDB0036103	C10H16O2	168.1150298	0
Chlorzoxazone	15.996	168.99034	HMDB0014500	C7H4ClNO2	168.9930561	16
Cysteic acid	1.32	169.00521	HMDB0002757	C3H7NO5S	169.004493	4
Diphenylamine	7.131	169.08922	HMDB0032562	C12H11N	169.0891494	0
Homoarecoline	2.527	169.11022	HMDB0038321	C9H15NO2	169.1102787	0
trans-Dec-2-enoic acid	10.349	170.13055	HMDB0010726	C10H18O2	170.1306798	0
Rasagiline	2.355	171.10477	HMDB0015454	C12H13N	171.1047994	0
Gabapentin	2.763	171.12588	HMDB0005015	C9H17NO2	171.1259288	0
N.2.3-Trimethyl-2-(1-methylethyl)butanamide	5.607	171.16226	HMDB0036195	HMDB0036195	171.1623143	0
2-Bromophenol	1.004	171.94911	HMDB0032059	C6H5BrO	171.9523774	19
2-Octenedioic acid	15.553	172.07116	HMDB0000341	C8H12O4	172.0735589	14
Capric acid	5.658	172.14638	HMDB0000511	C10H20O2	172.1463299	0
Phenol sulphate	1.304	173.9944	HMDB0060015	C6H6O4S	173.9986794	25
Shikimic acid	2.87	174.05293	HMDB0003070	C7H10O5	174.0528234	1
L-Arginine	0.759	174.11169	HMDB0000517	C6H14N4O2	174.1116757	0
alpha-Ionene	10.876	174.14083	HMDB0059826	C13H18	174.1408506	0
1.2.3.4.Tetrahydro-1.5.7-trimethylnapthalene	5.121	174.14089	HMDB0059696	C13H18	174.1408506	0
Allantoic acid	0.757	176.05374	HMDB0001209	C4H8N4O4	176.0545548	5
Polyvidone	0.756	177.05227	HMDB0033843	C6H13NOP2	177.0472371	28
4-Methoxycinnamic acid	9.19	178.06283	HMDB0002040	C10H10O3	178.0629942	1
Nicotine-1'-N-oxide	15.534	178.11053	HMDB0001497	C10H14N2O	178.1106131	0
S-Carboxymethyl-L-cysteine	3.135	179.02594	HMDB0029415	C5H9NO4S	179.0252285	4
Hippuric acid	2.406	179.05828	HMDB0000714	C9H9NO3	179.0582432	0
7-Aminomethyl-7-carbaguanine	1.677	179.08072	HMDB0011690	C7H9N5O	179.0807099	0
Nicotinuric acid	6.069	180.04984	HMDB0003269	C8H8N2O3	180.0534921	20
Propylparaben	3.572	180.07862	HMDB0032574	C10H12O3	180.0786443	0
"3-tert-Butyl-4-hydroxyanisole"	5.34	180.11493	HMDB0059925	C11H16O2	180.1150298	1
L-Tyrosine	1.314	181.07392	HMDB0000158	C9H11NO3	181.0738932	0
Phosphohydroxypyruvic acid	15.583	183.97827	HMDB0001024	C3H5O7P	183.977289	5
Polystyrene sulfonate	15.575	184.01603	HMDB0015435	C8H8O3S	184.0194153	18
Undecylenic acid	8.14	184.14627	HMDB0033724	C11H20O2	184.1463299	0
1-Methoxy-1H-indole-3-acetonitrile	15.639	186.07671	HMDB0040973	C11H10N2O	186.079313	14
Indoleacrylic acid	1.995	187.06327	HMDB0000734	C11H9NO2	187.0633285	0
2.3-Dihydro-5-(5-methyl-2-furanyl)-1H-pyrrolizine	4.375	187.09975	HMDB0040012			0
N-Heptanoylglycine	9.233	187.12083	HMDB0013010	C9H17NO3	187.1208434	0
N8-Acetylspermidine	0.705	187.16842	HMDB0002189	C9H21N3O	187.1684623	0
Homo-L-arginine	0.71	188.12721	HMDB0000670	C7H16N4O2	188.1273258	1
xi-5-Hydroxydecanoic acid	7.867	188.14125	HMDB0040329	C10H20O3	188.1412445	0
Kynurenic acid	6.081	189.04247	HMDB0000715	C10H7NO3	189.0425931	1
N-Acetyl-L-glutamic acid	8.796	189.0641	HMDB0001138	C7H11NO5	189.0637225	2
Ethyl 4-(acetylthio)butyrate	0.746	190.06931	HMDB0032259	C8H14O3S	190.066365	15
(S)-3-Butyl-1(3H)-isobenzofuranone	11.589	190.09929	HMDB0032064	C12H14O2	190.0993797	0
N-Acetyl-L-methionine	1.765	191.05821	HMDB0011745	C7H13NO3S	191.061614	18
Scopoletin	2.738	192.04242	HMDB0034344	C10H8O4	192.0422587	1
Quinic acid	3.142	192.06345	HMDB0003072	C7H12O6	192.0633881	0
2.3-Diisopropyl-5-methylphenol	10.919	192.15135	HMDB0029825	C13H20O	192.1514153	0
Tetraethylene glycol	0.929	194.11538	HMDB0094708	C8H18O5	194.1154237	0
Hexyl 2-furoate	3.183	196.10997	HMDB0037725	C11H16O3	196.1099444	0
Selenomethionine	3.517	196.99692	HMDB0003966	C5H11NO2Se	196.9955004	7
11-nitro-1-undecene	10.104	199.15724	HMDB0062669	C11H21NO2	199.1572289	0
Poppy acid	0.645	200.00101	HMDB0033695	C7H4O7	199.9957025	27
(±)-Camphoric acid	3.993	200.10486	HMDB0034491	C10H16O4	200.104859	0
3.4-Dihydrocadalene	7.351	200.15647	HMDB0036453	C15H20	200.1565006	0
Capryloylglycine	3.365	201.1364	HMDB0000832	C10H19NO3	201.1364935	0
Benzoic acid sulfate	0.985	201.98987	HMDB0240374	C7H6O5S	201.9935945	18
Succinylacetoacetate	0.817	202.04531	HMDB0240258	C8H10O6	202.0477381	12
Penmacric acid	15.61	202.05408	HMDB0029436	C7H10N2O5	202.0589714	24
Sebacic acid	4.493	202.12066	HMDB0000792	C10H18O4	202.1205091	1
Symmetric dimethylarginine	0.856	202.14299	HMDB0003334	C8H18N4O2	202.1429758	0
3-Hydroxynonyl acetate	8.085	202.15679	HMDB0032443	C11H22O3	202.1568946	1
alpha-Curcumene	13.451	202.17211	HMDB0059878	C15H22	202.1721507	0
Spermine	0.736	202.21577	HMDB0001256	C10H26N4	202.2157469	0
Indolepyruvate	15.593	203.05732	HMDB0060484	C11H9NO3	203.0582432	5
1-Isothiocyanato-7-(methylthio)heptane	10.971	203.08019	HMDB0038440	C9H17NS2	203.0802409	0
L-Acetylcarnitine	0.885	203.11569	HMDB0000201	C9H17NO4	203.115758	0
Crotamiton	4.114	203.13105	HMDB0014410	C13H17NO	203.1310142	0
beta-Caryophyllene	9.261	204.18779	HMDB0036792	C15H24	204.1878008	0
2-benzylheptan-1-ol	5.165	206.1671	HMDB0133179	C14H22O	206.1670653	0
Jasmonic acid	2.703	210.12561	HMDB0032797	C12H18O3	210.1255944	0
2-Propenyl cyclohexanebutanoate	10.91	210.16191	HMDB0038291	C13H22O2	210.1619799	0
Traumatin	4.515	212.14125	HMDB0037326	C12H20O3	212.1412445	0
Carmustine	15.573	213.00746	HMDB0014407	C5H9Cl2N3O2	213.007182	1
3-Oxododecanoic acid	8.254	214.15682	HMDB0010727	C12H22O3	214.1568946	0
3-Chlorotyrosine	11.602	215.03458	HMDB0001885	C9H10ClNO3	215.0349209	2
N-Nonanoylglycine	4.475	215.15213	HMDB0013279	C11H21NO3	215.1521435	0
Nitroprusside	15.735	215.94695	HMDB0014470	C5FeN6O	215.9483008	6
Methoxsalen	0.755	216.03982	HMDB0014693	C12H8O4	216.0422587	11
Propionylcarnitine	2.279	217.13133	HMDB0000824	C10H19NO4	217.1314081	0
Prolintane	3.054	217.18318	HMDB0041998	C15H23N	217.1830497	1
Tyrosol 4-sulfate	15.701	218.02628	HMDB0041785	C8H10O5S	218.0248941	6
Primidone	2.366	218.10556	HMDB0014932	C12H14N2O2	218.1055277	0
Pantothenic acid	1.827	219.11062	HMDB0000210	C9H17NO5	219.1106727	0
5-Hydroxy-L-tryptophan	1.597	220.08482	HMDB0000472	C11H12N2O3	220.0847923	0
2.6-Di-tert-butyl-4-methylphenol	7.991	220.14618	HMDB0033826	C15H24O	220.1827154
(E)-1-Propenyl 1-(propylthio)propyl disulfide	7.434	222.05633	HMDB0033072	C9H18S3	222.0570626	3
Ethyl glucuronide	2.66	222.0739	HMDB0010325	C8H14O7	222.0739528	0
Monobutylphthalate	8.811	222.08911	HMDB0013247	C12H14O4	222.0892089	0
2.5-Dichloro-4-oxohex-2-enedioate	0.77	225.94407	HMDB0060363	C6H4Cl2O5	225.9435787	2
Methyl dihydrojasmonate	10.899	226.15679	HMDB0031740	C13H22O3	226.1568946	0
Myristoleic acid	7.005	226.19317	HMDB0002000	C14H26O2	226.1932801	0
Propyl propane thiosulfonate	6.087	228.09731	HMDB0032496	C11H16O5	228.0997736	11
N-Decanoylglycine	3.824	229.16773	HMDB0013267	C12H23NO3	229.1677936	0
N1.N8-Diacetylspermidine	0.878	229.17889	HMDB0041947	C11H23N3O2	229.179027	1
2-hydroxy-3-(sulfooxy)butanedioic acid	0.976	229.97713	HMDB0127958	C4H6O9S	229.9732529	17
N2-Succinyl-L-glutamic acid 5-semialdehyde	10.609	231.07504	HMDB0001180	C9H13NO6	231.0742872	3
Butyrylcarnitine	1.885	231.14698	HMDB0002013	C11H21NO4	231.1470582	0
Cyclobrassinone	0.776	232.01373	HMDB0034209	C11H8N2O2S	232.0306482	25
?Protocatechuic acid 3-O-sulfate	1.009	233.94899	HMDB0124993	C7H6O7S	233.9834237	22
Eremopetasidione	0.761	236.1387	HMDB0040778	C14H20O3	236.1412445	11
Mintsulfide	2.486	236.16237	HMDB0038151	C15H24S	236.1598715	11
3-Hydroxy-carbofuran	6.652	237.10412	HMDB0032775	C12H15NO4	237.100108	17
3-Hydroxyflavone	8.618	238.06284	HMDB0031816	C15H10O3	238.0629942	1
Geranyl acetoacetate	0.757	238.15434	HMDB0038256	C14H22O3	238.1568946	11
3-Methylcyclopentadecanone	10.127	238.22949	HMDB0034181	C16H30O	238.2296656	1
Trimetaphosphoric acid	0.897	239.89856	HMDB0059921	H3O9P3	239.8989912	2
Propyl 1-(propylsulfinyl)propyl disulfide	0.757	240.06079	HMDB0033071	C9H20OS3	240.0676273	28
Pirbuterol	0.894	240.1471	HMDB0015407	C12H20N2O3	240.1473925	1
Tetrahydrobiopterin	2.684	241.11582	HMDB0000027	C9H15N5O3	241.1174894	7
Cytidine	0.883	243.08532	HMDB0000089	C9H13N3O5	243.0855205	1
"N-Undecanoylglycine"	4.364	243.18334	HMDB0013286	C13H25NO3	243.1834437	0
1-O-Galloylglycerol	0.945	244.05586	HMDB0039177	C10H12O7	244.0583027	10
1.11-Undecanedicarboxylic acid	8.269	244.16734	HMDB0002327	C13H24O4	244.1674593	0
N1-Acetylspermine	0.723	244.22605	HMDB0001186	C12H28N4O	244.2263115	1
2-Hydroxy-1.4-benzoxazin-3-one sulfate	8.786	244.99985	HMDB0240439	C8H7NO6S	244.9994081	2
S-3-oxodecanoyl cysteamine	4.639	245.14476	HMDB0059773	C12H23NO2S	245.1449497	1
2-Methylbutyroylcarnitine	2.187	245.16253	HMDB0000378	C12H23NO4	245.1627082	1
[3-(4-methoxyphenyl)propoxy]sulfonic acid	6.265	246.06043	HMDB0135750	C10H14O5S	HMDB0135750	17
Asparaginylasparagine	5.47	246.09619	HMDB0028726	C8H14N4O5	246.0964196	1
Zederone	11.275	246.1254	HMDB0036767	C15H18O3	246.1255944	1
MG(0:0/10:0/0:0)	6.119	246.1829	HMDB0072874	C13H26O4	246.1831093	1
8.8-Diethoxy-2.6-dimethyl-2-octanol	8.279	246.21934	HMDB0034557	C14H30O3	246.2194948	1
Pyridoxine 5'-phosphate	3.148	249.04328	HMDB0001319	C8H12NO6P	249.0402236	12
S-Acetyldihydrolipoamide-E	1.735	249.08601	HMDB0006878	C10H19NO2S2	249.0857202	1
Melatonin radical	7.409	249.12216	HMDB0060070	C13H17N2O3	249.1239174	7
N-Desmethyltramadol	5.19	249.1704	HMDB0061007	C15H23NO2	249.172879	10
Diflunisal	9.854	250.03933	HMDB0014999	C13H8F2O3	250.0441505	19
gamma-Glutamylcysteine	1.311	250.06226	HMDB0001049	C8H14N2O5S	250.0623423	0
Gemfibrozil	3.162	250.15677	HMDB0015371	C15H22O3	250.1568946	0
Muramic acid	0.919	251.10158	HMDB0003254	C9H17NO7	251.1005019	1
7-Hydroxy-2-methylisoflavone	6.657	252.07929	HMDB0033979	C16H12O3	252.0786443	3
Neopterin	6.648	253.07639	HMDB0000845	C9H11N5O4	253.0811039	19
Palmitoleic acid	5.665	254.2068	HMDB0003229	C16H30O2	254.2245802	13
Palmitic amide	10.115	255.25601	HMDB0012273	C16H33NO	255.2562147	1
Glycerophosphocholine	0.906	257.10265	HMDB0000086	C8H20NO6P	257.1028244	1
N-Lauroylglycine	5.905	257.19904	HMDB0013272	C14H27NO3	257.1990937	0
Diisobutyl adipate	10.519	258.18295	HMDB0041618	C14H26O4	258.1831093	1
Glycerol tripropanoate	15.535	260.12338	HMDB0032857	C12H20O6	260.1259884	10
Aminoparathion	5.732	261.06572	HMDB0001504	C10H16NO3PS	261.0588506	26
Cinnamyl cinnamate	5.853	264.11497	HMDB0033832	C18H16O2	264.1150298	0
12-Oxo-2.3-dinor-10.15-phytodienoic acid	11.512	264.17223	HMDB0032090	C16H24O3	264.1725446	1
2-O-p-Coumaroyltartronic acid	2.835	266.04651	HMDB0032956	C12H10O7	266.0426527	14
Adenosine	1.494	267.09661	HMDB0000050	C10H13N5O4	267.0967539	1
Metoprolol	4.83	267.18083	HMDB0001932	C15H25NO3	267.1834437	10
Inosine	1.493	268.08056	HMDB0000195	C10H12N4O5	268.0807695	1
Cyclohexaneundecanoic acid	8.726	268.24005	HMDB0030997	C17H32O2	268.2402303	1
Capsiamide	10.528	269.27169	HMDB0040940	C17H35NO	269.2718647	1
Octadecylamine	7.29	269.30812	HMDB0029586	C18H39N	269.3082503	0
3-Oxohexadecanoic acid	8.142	270.21932	HMDB0010733	C16H30O3	270.2194948	1
Tridecanoylglycine	5.522	271.21456	HMDB0013317	C15H29NO3	271.2147438	1
Pyridine N-oxide glucuronide	1.303	272.0769	HMDB0061177	C11H14NO7	272.0770268	0
Arbutin	9.519	272.08922	HMDB0029943	C12H16O7	272.0896029	1
Estradiol	8.856	272.17734	HMDB0000151	C18H24O2	272.17763	1
Triethyl citrate	4.603	276.12076	HMDB0034263	C12H20O7	276.120903	1
Cyclandelate	8.489	276.17241	HMDB0015586	C17H24O3	276.1725446	0
Pantetheine	6.657	278.13073	HMDB0003426	C11H22N2O4S	278.1300279	3
Dibutyl phthalate	8.798	278.15139	HMDB0033244	C16H22O4	278.1518092	2
Linolenate	8.003	278.22453	HMDB0001388	C18H30O2	278.2245802	0
Oxamniquine	8.997	279.15483	HMDB0015228	C14H21N3O3	279.1582916	12
Linoleamide	9.595	279.25599	HMDB0062656	C18H33NO	279.2562147	1
N-Despyridinyl rosiglitazone	5.851	280.08721	HMDB0060842	C13H16N2O3S	280.0881631	3
Alverine	10.698	281.21416	HMDB0015554	C20H27N	281.2143499	1
Oleamide	10.357	281.27165	HMDB0002117	C18H35NO	281.2718647	1
8-Hydroxy-deoxyguanosine	1.49	283.09147	HMDB0003333	C10H13N5O5	283.0916686	1
Octadecanamide	11.24	283.2872	HMDB0034146	C18H37NO	283.2875148	1
Retinol	9.369	286.22956	HMDB0000305	C20H30O	286.2296656	0
Etodolac	7.867	287.1528	HMDB0014887	C17H21NO3	287.1521435	2
6-Hydroxypentadecanedioic acid	4.963	288.19356	HMDB0031885	C15H28O5	288.193674	0
(S)-10.16-Dihydroxyhexadecanoic acid	9.582	288.22982	HMDB0037798	C16H32O4	288.2300595	1
Chloropyramine	8.823	289.13594	HMDB0015690	C16H20ClN3	289.1345754	5
Edetic Acid	0.983	292.09023	HMDB0015109	C10H16N2O8	292.0906655	1
(S)-3-Octanol glucoside	4.038	292.18831	HMDB0032958	C14H28O6	292.1885886	1
Androstanediol	9.557	292.23993	HMDB0000495	C19H32O2	292.2402303	1
Oxaprozin	6.651	293.10582	HMDB0015126	C18H15NO3	293.1051934	2
N-Acetylmuramate	4.088	293.11077	HMDB0060493	C11H19NO8	293.1110666	1
Nonivamide	8.287	293.19896	HMDB0029846	C17H27NO3	293.1990937	0
Dithianon	15.547	295.96333	HMDB0031780	C14H4N2O2S2	295.9714188	27
12.13-EpOME	8.925	296.2347	HMDB0004702	C18H32O3	296.2351449	2
"Hydrochlorothiazide"	0.837	296.96011	HMDB0001928	C7H8ClN3O4S2	296.9644748	15
5'-Methylthioadenosine	1.986	297.08936	HMDB0001173	C11H15N5O3S	297.0895601	1
(S)-Annocherine A	4.37	297.10246	HMDB0038723	C17H15NO4	297.100108	8
Phenethylamine glucuronide	8.799	297.12512	HMDB0010323	C14H19NO6	297.1212373	13
Palmitoleoylethanolamde	8.648	297.26655	HMDB0013648	C18H35NO2	297.2667794	1
Tridemorph	12.525	297.30266	HMDB0031810	C19H39NO	297.3031649	2
Ricinoleic acid	9.278	298.25058	HMDB0034297	C18H34O3	298.250795	1
Palmitoylethanolamide	6.021	299.28221	HMDB0002100	C18H37NO2	299.2824294	1
MG(0:0/14:1(9Z)/0:0)	10.081	300.22985	HMDB0011531	C17H32O4	300.2300595	1
Sphinganine	5.705	301.29781	HMDB0000269	C18H39NO2	301.2980795	1
Eicosapentaenoic acid	8.275	302.22444	HMDB0001999	C20H30O2	302.2245802	0
N-Acetyldehydroanonaine	4.67	305.11077	HMDB0041537	C19H15NO3	305.1051934	18
(-)-Epigallocatechin	0.892	306.07573	HMDB0038361	C15H14O7	306.0739528	6
Oxandrolone	8.988	306.21916	HMDB0014759	C19H30O3	306.2194948	1
Glutathione	0.894	307.08345	HMDB0000125	C10H17N3O6S	307.083806	1
Rutacridone	7.418	307.12159	HMDB0033852	C19H17NO3	307.1208434	2
Ibopamine	5.925	307.17812	HMDB0041906	C17H25NO4	307.1783583	1
1.2.3-Tris(1-ethoxyethoxy)propane	3.376	308.21956	HMDB0037162	C15H32O6	308.2198888	1
Glycodiazine	0.889	309.07935	HMDB0015461	C13H15N3O4S	309.0783267	3
N-Acetylneuraminic acid	0.864	309.10567	HMDB0000230	C11H19NO9	309.1059812	1
N-Hexadecanoylpyrrolidine	11.428	309.30284	HMDB0032740	C20H39NO	309.3031649	1
(R)-2-Hydroxysterculic acid	10.376	310.25051	HMDB0031060	C19H34O3	310.250795	1
15.16-DiHODE	8.558	312.22952	HMDB0010208	C18H32O4	312.2300595	9
Dibutyl decanedioate	10.524	314.24541	HMDB0041220	C18H34O4	314.2457096	1
Menthol-glucoronide	5.299	316.18832	HMDB0060004	C16H28O6	316.1885886	1
1.2.4-Nonadecanetriol	11.384	316.29737	HMDB0032112	C19H40O3	316.2977451	1
Phytosphingosine	4.86	317.29274	HMDB0004610	C18H39NO3	317.2929941	1
Tridihexethyl	9.686	318.2766	HMDB0014648	C21H36NO	318.2796898	10
Valproic acid glucuronide	8.335	320.14595	HMDB0000901	C14H24O8	320.1471177	4
Beta-Citryl-L-glutamic acid	0.897	321.06932	HMDB0013220	C11H15NO10	321.0695957	1
Alpha-Linolenoyl ethanolamide	9.359	321.26647	HMDB0013624	C20H35NO2	321.2667794	1
Chloramphenicol	6.084	322.0136	HMDB0014589	C11H12Cl2N2O5	322.0123269	4
Linoleoyl ethanolamide	9.144	323.28209	HMDB0012252	C20H37NO2	323.2824294	1
Uridine 5'-monophosphate	0.883	324.03552	HMDB0000288	C9H13N2O9P	324.0358665	1
Etonogestrel	2.624	324.21452	HMDB0014439	C22H28O2	324.2089301	17
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one	7.621	324.2298	HMDB0031007	C19H32O4	324.2300595	1
Ergonovine	8.807	325.1862	HMDB0015383	C19H23N3O2	325.179027	22
Oleoylethanolamide	9.949	325.29788	HMDB0002088	C20H39NO2	325.2980795	1
Stearoylethanolamide	6.816	327.31337	HMDB0013078	C20H41NO2	327.3137296	1
Docosahexaenoic acid	8.48	328.24	HMDB0002183	C22H32O2	328.2402303	1
Palmitoyl Serinol	10.69	329.29256	HMDB0013654	C19H39NO3	329.2929941	1
(9S.10E.12S.13S)-9.12.13-Trihydroxy-10-octadecenoic acid	7.321	330.24029	HMDB0038555	C18H34O5	330.2406242	1
Docosapentaenoic acid	8.069	330.25826	HMDB0006528	C22H34O2	330.2558803	7
Pipericine	9.579	335.31833	HMDB0031678	C22H41NO	335.3188149	1
Captopril-cysteine disulfide	0.67	336.08254	HMDB0060562	C12H20N2O5S2	336.0813631	4
Lambertine	4.382	337.13262	HMDB0033524	C20H19NO4	337.1314081	4
15-Acetyl-4-deoxynivalenol	2.88	338.13378	HMDB0033444	C17H22O7	338.1365531	8
Aspidospermatine	12.412	338.19409	HMDB0030358	C21H26N2O2	338.1994281	16
8.9-DiHETrE	9.257	338.2453	HMDB0002311	C20H34O4	338.2457096	1
Cyclic GMP	0.883	345.03942	HMDB0001314	C10H12N5O7P	345.0474343	23
Adenosine monophosphate	0.887	347.06268	HMDB0000045	C10H14N5O7P	347.0630843	1
Inosinic acid	0.892	348.04744	HMDB0000175	C10H13N4O8P	348.0470999	1
17alpha.21-Dihydroxypregnenolone	11	348.22963	HMDB0006762	C21H32O4	348.2300595	1
Pipercitine	12.443	349.33421	HMDB0039937	C23H43NO	349.334465	1
Penicilloic acid	2.861	352.10906	HMDB0060617	C16H20N2O5S	352.1092925	1
Piperochromanoic acid	10.22	356.19594	HMDB0040634	C22H28O4	356.1987594	8
MG(18:1(9Z)/0:0/0:0)	12.203	356.2923	HMDB0011567	C21H40O4	356.2926598	1
2-Phenylaminoadenosine	7.864	358.13948	HMDB0001069	C16H18N6O4	358.1389531	1
Guanosine monophosphate	0.894	363.05752	HMDB0001397	C10H14N5O8P	363.057999	1
Gerberinol	0.848	364.09758	HMDB0033304	C21H16O6	364.0946882	8
Tetraphyllin B sulfate	6.653	367.06172	HMDB0038486	C12H17NO10S	367.0573165	12
Cilostazol	6.805	369.21498	HMDB0015297	C20H27N5O2	369.2164751	4
Norgestimate	8.722	369.23592	HMDB0015092	C23H31NO3	369.2303939	15
"cis-5-Tetradecenoylcarnitine"	9.225	369.2876	HMDB0002014	C21H39NO4	369.2879087	1
Thromboxane B2	7.332	370.23287	HMDB0003252	C20H34O6	370.2355388	7
Tetradecanoylcarnitine	6.202	371.30334	HMDB0005066	C21H41NO4	371.3035588	1
Tangeritin	6.262	372.12044	HMDB0030539	C20H20O7	372.120903	1
Hesperetin 7-sulfate	6.662	382.03738	HMDB0240525	C16H14O9S	382.0358532	4
Pentadecanoylcarnitine	6.636	385.31887	HMDB0062517	C22H43NO4	385.3192089	1
Nutriacholic acid	12.598	390.27609	HMDB0000467	C24H38O4	390.2770097	2
Arachidonoylcholine	10.911	390.33406	HMDB0240583	C25H44NO2	390.3366561	7
1-Hydroxypyrene glucuronide	6.286	394.10262	HMDB0059759	C22H18O7	394.1052529	7
Drotaverine	7.97	397.23073	HMDB0015669	C24H31NO4	397.2253085	14
9-Hexadecenoylcarnitine	6.483	397.31897	HMDB0013207	C23H43NO4	397.3192089	1
L-Palmitoylcarnitine	7.066	399.33449	HMDB0000222	C23H45NO4	399.3348589	1
7-Ketocholesterol	12.869	400.33385	HMDB0000501	C27H44O2	400.3341307	1
Nobiletin	5.728	402.13115	HMDB0029540	C21H22O8	402.1314677	1
3-Oxocholic acid	9.845	406.27156	HMDB0000502	C24H38O5	406.2719243	1
LysoPC(10:0/0:0)	8.62	411.2406	HMDB0003752	C18H38NO7P	411.2385896	5
Heptadecanoyl carnitine	7.495	413.35021	HMDB0006210	C24H47NO4	413.350509	1
Eplerenone	6.643	414.20388	HMDB0014838	C24H30O6	414.2042387	1
CPA(18:2(9Z.12Z)/0:0)	8.375	416.20171	HMDB0007007	C21H37O6P	416.2327754	1
Linoleyl carnitine	6.76	423.33447	HMDB0006469	C25H45NO4	423.3348589	1
1beta-Hydroxycholic acid	10.53	424.27965	HMDB0000307	C24H40O6	424.282489	7
Oleoylcarnitine	7.278	425.35008	HMDB0005065	C25H47NO4	425.350509	1
Tetracosanoylglycine	11.422	425.38637	HMDB0013310	C26H51NO3	425.3868945	1
Stearoylcarnitine	7.889	427.36592	HMDB0000848	C25H49NO4	427.3661591	1
Taraxacolide 1-O-b-D-glucopyranoside	8.815	428.21202	HMDB0035610	C21H32O9	428.2046326	17
Lithocholic acid glycine conjugate	14.942	433.3272	HMDB0000698	C26H43NO4	433.3192089	18
beta-Citraurol	10.927	434.32036	HMDB0035685	C30H42O2	434.3184806	4
LysoPE(P-16:0/0:0)	8.165	437.29038	HMDB0011152	C21H44NO6P	437.2906247	1
Estramustine	8.799	439.1783	HMDB0015327	C23H31Cl2NO3	439.1680993	23
LysoPE(15:0/0:0)	5.457	439.26947	HMDB0011502	C20H42NO7P	439.2698892	1
N-Oleoyl tyrosine	6.32	445.31903	HMDB0062337	C27H43NO4	445.3192089	0
Arachidonoylcarnitine	6.754	447.33443	HMDB0006455	C27H45NO4	447.3348589	1
LysoPE(16:1(9Z)/0:0)	6.741	451.26958	HMDB0011504	C21H42NO7P	451.2698892	1
LysoPE(16:0/0:0)	7.782	453.28523	HMDB0011503	C21H44NO7P	453.2855393	1
N-hexacosanoylglycine	12.958	453.41792	HMDB0062678	C28H55NO3	453.4181946	1
Arachidyl carnitine	8.678	455.39717	HMDB0006460	C27H53NO4	455.3974592	1
Galactosylsphingosine	10.1	461.33476	HMDB0000648	C24H47NO7	461.3352529	1
LysoPE(P-18:1(9Z)/0:0)	8.47	463.30611	HMDB0240599	C23H46NO6P	463.3062752	0
LysoPE(P-18:0/0:0)	9.497	465.32166	HMDB0240598	C23H48NO6P	465.3219253	1
LysoPC(14:0/0:0)	6.607	467.30101	HMDB0010379	C22H46NO7P	467.3011893	0
Glycyrrhetinic acid	10.98	470.3394	HMDB0011628	C30H46O4	470.33961	0
LysoPE(18:2(9Z.12Z)/0:0)	7.208	477.28526	HMDB0011507	C23H44NO7P	477.2855393	1
LysoPE(18:1(9Z)/0:0)	8.137	479.30094	HMDB0011506	C23H46NO7P	479.3011893	1
LysoPC(P-16:0/0:0)	8.342	479.3374	HMDB0010407	C24H50NO6P	479.3375748	0
LysoPE(18:0/0:0)	9.093	481.31645	HMDB0011130	C23H48NO7P	481.3168394	1
LysoPG(16:0/0:0)	9.583	484.28205	HMDB0240601	C22H45O9P	484.28012	4
LysoPC(16:1(9Z)/0:0)	7.034	493.31651	HMDB0010383	C24H48NO7P	493.3168394	1
LysoPC(16:0/0:0)	7.866	495.33221	HMDB0010382	C24H50NO7P	495.3324895	1
LysoPE(20:5(5Z.8Z.11Z.14Z.17Z)/0:0)	6.604	499.26949	HMDB0011519	C25H42NO7P	499.2698892	1
LysoPE(20:1(11Z)/0:0)	7.375	507.33235	HMDB0011512	C25H50NO7P	507.3324895	0
LysoPC(P-18:0/0:0)	9.854	507.3688	HMDB0013122	C26H54NO6P	507.368875	0
6-O-Oleuropeoylsucrose	6.656	508.21312	HMDB0038117	C22H36O13	508.2155912	5
LysoPC(O-18:0/0:0)	9.879	509.38476	HMDB0011149	C26H56NO6P	509.384525	0
LysoPC(0:0/18:2(9Z.12Z))	7.37	519.33238	HMDB0061700	C26H50NO7P	519.33249	0
LysoPC(18:1(11Z)/0:0)	8.217	521.34787	HMDB0010385	C26H52NO7P	521.3481395	1
LysoPC(18:0/0:0)	9.235	523.36349	HMDB0010384	C26H54NO7P	523.3637896	1
LysoPE(22:6(4Z.7Z.10Z.13Z.16Z.19Z)/0:0)	7.205	525.28542	HMDB0011526	C27H44NO7P	525.2855393	0
LysoPE(22:4(7Z.10Z.13Z.16Z)/0:0)	8.109	529.31664	HMDB0011523	C27H48NO7P	529.3168394	0
Cer(d18:1/16:0)	13.042	537.51255	HMDB0004949	C34H67NO3	537.512095	1
LysoPC(20:5(5Z.8Z.11Z.14Z.17Z)/0:0)	6.652	541.31664	HMDB0010397	C28H48NO7P	541.3168394	0
LysoPC(20:4(5Z.8Z.11Z.14Z)/0:0)	7.272	543.33225	HMDB0010395	C28H50NO7P	543.3324895	0
LysoPC(20:1(11Z)/0:0)	9.493	549.37932	HMDB0010391	C28H56NO7P	549.3794397	0
Protoporphyrin IX	6.374	562.24613	HMDB0000241	C34H34N4O4	562.2580056	21
DG(14:0/18:3(6Z.9Z.12Z)/0:0)	15.434	562.45714	HMDB0055968	C35H62O5	562.4597251	5
"LysoPC(22:6(4Z.7Z.10Z.13Z.16Z.19Z)/0:0)"	7.241	567.33191	HMDB0010404	C30H50NO7P	567.3324895	1
"LysoPC(22:5(7Z.10Z.13Z.16Z.19Z)/0:0)"	7.535	569.34767	HMDB0010403	C30H52NO7P	569.3481395	1
"LysoPC(22:4(7Z.10Z.13Z.16Z)/0:0)"	8.167	571.36327	HMDB0010401	C30H54NO7P	571.3637896	1
Streptomycin	7.264	581.27903	HMDB0015214	C21H39N7O12	581.2656697	23
LysoPI(18:0/0:0)	8.468	600.32813	HMDB0240261	C27H53O12P	600.3274637	1
PE(14:1(9Z)/14:0)	9.053	633.44353	HMDB0008854	C33H64NO8P	633.4369545	10
GlcCer(d18:1/12:0)	9.489	643.48516	HMDB0004969	C36H69NO8	643.5023182	27
PC(14:1(9Z)/14:1(9Z))	11.582	673.47423	HMDB0007900	C36H68NO8P	673.4682547	9
Galactosylceramide (d18:1/16:0)	10.856	699.56321	HMDB0010708	C40H77NO8	699.5649184	2
LacCer(d18:1/16:0)	15.39	861.61425	HMDB0006750	C46H87NO13	861.6177419	4
METABOLITES_END
#END