#METABOLOMICS WORKBENCH katharine_irvine_20221128_223816 DATATRACK_ID:3606 STUDY_ID:ST002370 ANALYSIS_ID:AN003865 PROJECT_ID:PR001523
VERSION             	1
CREATED_ON             	November 30, 2022, 11:52 am
#PROJECT
PR:PROJECT_TITLE                 	The impact of acute Colony Stimulating Factor 1 treatment on serum and liver
PR:PROJECT_TITLE                 	metabolites in fed and fasted mice
PR:PROJECT_TYPE                  	Drug treatment
PR:PROJECT_SUMMARY               	Groups of male mice were treated with 4 x daily injections of Colony Stimulating
PR:PROJECT_SUMMARY               	Factor (1), followed by normal feeding or a 24 h fast from day 6 to day 7. Serum
PR:PROJECT_SUMMARY               	and liver were collected for GC-MS metabolomic analysis on a Shimadzu TQ8050NX.
PR:INSTITUTE                     	Mater Research-The University of Queensland
PR:LAST_NAME                     	Irvine
PR:FIRST_NAME                    	Katharine
PR:ADDRESS                       	37 Kent St, Brisbane, Queensland, 4102, Australia
PR:EMAIL                         	katharine.irvine@uq.edu.au
PR:PHONE                         	+61734437655
#STUDY
ST:STUDY_TITLE                   	The impact of acute Colony Stimulating Factor 1 treatment on serum and liver
ST:STUDY_TITLE                   	metabolites in fed and fasted mice – SERUM
ST:STUDY_TYPE                    	Drug treatment
ST:STUDY_SUMMARY                 	The aim of the study was to investigate the impact of expanding tissue
ST:STUDY_SUMMARY                 	macrophage populations on systemic metabolism. Groups of male mice were treated
ST:STUDY_SUMMARY                 	with 4 x daily injections of Colony Stimulating Factor (1), followed by normal
ST:STUDY_SUMMARY                 	feeding or a 24 h fast from day 6 to day 7. Serum and liver were collected for
ST:STUDY_SUMMARY                 	GC-MS metabolomic analysis on a Shimadzu TQ8050.
ST:INSTITUTE                     	Mater Research-The University of Queensland
ST:LAST_NAME                     	Irvine
ST:FIRST_NAME                    	Katharine
ST:ADDRESS                       	37 Kent St, Brisbane, Queensland, 4102, Australia
ST:EMAIL                         	katharine.irvine@uq.edu.au
ST:PHONE                         	+61734437655
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	311	Treatment:Fasted/Saline	sample type=serum; RAW_FILE_NAME=311.mzXML
SUBJECT_SAMPLE_FACTORS           	-	312	Treatment:Fasted/Saline	sample type=serum; RAW_FILE_NAME=312.mzXML
SUBJECT_SAMPLE_FACTORS           	-	314	Treatment:Fasted/CSF1-Fc	sample type=serum; RAW_FILE_NAME=314.mzXML
SUBJECT_SAMPLE_FACTORS           	-	316	Treatment:Fasted/Saline	sample type=serum; RAW_FILE_NAME=316.mzXML
SUBJECT_SAMPLE_FACTORS           	-	318	Treatment:Fasted/CSF1-Fc	sample type=serum; RAW_FILE_NAME=318.mzXML
SUBJECT_SAMPLE_FACTORS           	-	319	Treatment:Fasted/CSF1-Fc	sample type=serum; RAW_FILE_NAME=319.mzXML
SUBJECT_SAMPLE_FACTORS           	-	320	Treatment:Fasted/Saline	sample type=serum; RAW_FILE_NAME=320.mzXML
SUBJECT_SAMPLE_FACTORS           	-	321	Treatment:Fasted/CSF1-Fc	sample type=serum; RAW_FILE_NAME=321.mzXML
SUBJECT_SAMPLE_FACTORS           	-	322	Treatment:Fasted/CSF1-Fc	sample type=serum; RAW_FILE_NAME=322.mzXML
SUBJECT_SAMPLE_FACTORS           	-	324	Treatment:Unfasted/Saline	sample type=serum; RAW_FILE_NAME=324.mzXML
SUBJECT_SAMPLE_FACTORS           	-	326	Treatment:Unfasted/CSF1-Fc	sample type=serum; RAW_FILE_NAME=326.mzXML
SUBJECT_SAMPLE_FACTORS           	-	327	Treatment:Unfasted/CSF1-Fc	sample type=serum; RAW_FILE_NAME=327.mzXML
SUBJECT_SAMPLE_FACTORS           	-	328	Treatment:Unfasted/Saline	sample type=serum; RAW_FILE_NAME=328.mzXML
SUBJECT_SAMPLE_FACTORS           	-	330	Treatment:Unfasted/CSF1-Fc	sample type=serum; RAW_FILE_NAME=330.mzXML
SUBJECT_SAMPLE_FACTORS           	-	332	Treatment:Unfasted/Saline	sample type=serum; RAW_FILE_NAME=332.mzXML
SUBJECT_SAMPLE_FACTORS           	-	333	Treatment:Unfasted/Saline	sample type=serum; RAW_FILE_NAME=333.mzXML
SUBJECT_SAMPLE_FACTORS           	-	334	Treatment:Unfasted/CSF1-Fc	sample type=serum; RAW_FILE_NAME=334.mzXML
SUBJECT_SAMPLE_FACTORS           	-	335	Treatment:Unfasted/CSF1-Fc	sample type=serum; RAW_FILE_NAME=335.mzXML
SUBJECT_SAMPLE_FACTORS           	-	serumPBQC_1	Treatment:Pooled Biological Quality Control	sample type=serum; RAW_FILE_NAME=serumPBQC_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	serumPBQC_2	Treatment:Pooled Biological Quality Control	sample type=serum; RAW_FILE_NAME=serumPBQC_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	serumPBQC_3	Treatment:Pooled Biological Quality Control	sample type=serum; RAW_FILE_NAME=serumPBQC_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	serumPBQC_5	Treatment:Pooled Biological Quality Control	sample type=serum; RAW_FILE_NAME=serumPBQC_5.mzXML
SUBJECT_SAMPLE_FACTORS           	-	serumPBQC_6	Treatment:Pooled Biological Quality Control	sample type=serum; RAW_FILE_NAME=serumPBQC_6.mzXML
#COLLECTION
CO:COLLECTION_SUMMARY            	Groups of male mice were treated with 4 x daily injections of Colony Stimulating
CO:COLLECTION_SUMMARY            	Factor (1), followed by normal feeding or a 24 h fast from day 6 to day 7. Serum
CO:COLLECTION_SUMMARY            	was obtained from blood obtained from cardiac puncture under isofluorane
CO:COLLECTION_SUMMARY            	anaesthesia.
CO:SAMPLE_TYPE                   	serum
#TREATMENT
TR:TREATMENT_SUMMARY             	Groups of male mice were treated with 4 x daily injections of Colony Stimulating
TR:TREATMENT_SUMMARY             	Factor (1), followed by normal feeding or a 24 h fast from day 6 to day 7.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Metabolites were extracted from 50 µl serum using 150 µl methanol and 50 µl
SP:SAMPLEPREP_SUMMARY            	chloroform, including 13C-sorbitol and 13C,15N-valine internal standards, and 30
SP:SAMPLEPREP_SUMMARY            	µl of clarified sera was prepared for GC-MS analysis. Liver metabolites were
SP:SAMPLEPREP_SUMMARY            	extracted from 20-40 mg liver tissue (sampled from the same region of the left
SP:SAMPLEPREP_SUMMARY            	lateral lobe) in 600 µl methanol:MilliQ water (3:1), including 13C-sorbitol and
SP:SAMPLEPREP_SUMMARY            	13C,15N-valine internal standards. The tissue was cryomilled at 4°C. 110 µl
SP:SAMPLEPREP_SUMMARY            	chloroform was added to 440 µg homogenate which was transferred to a new tube
SP:SAMPLEPREP_SUMMARY            	and the sample thermomixed for 20 minutes then centrifuged at 13,000 rpm for 15
SP:SAMPLEPREP_SUMMARY            	minutes. 30 µl supernatant was dried in inserts for GC-MS analysis. Dried
SP:SAMPLEPREP_SUMMARY            	samples for targeted analysis were derivatised online using the Shimadzu AOC6000
SP:SAMPLEPREP_SUMMARY            	autosampler robot. Derivatisation was achieved by the addition of 25 µL
SP:SAMPLEPREP_SUMMARY            	methoxyamine hydrochloride (30 mg/mL in pyridine, Merck) followed by shaking at
SP:SAMPLEPREP_SUMMARY            	37°C for 2h. Samples were then derivatised with 25 µL of N,O-bis
SP:SAMPLEPREP_SUMMARY            	(trimethylsilyl)trifluoroacetamide with trimethylchlorosilane (BSTFA with 1%
SP:SAMPLEPREP_SUMMARY            	TMCS, Thermo Scientific) for 1h at 37°C. The sample was allowed to equilibrate
SP:SAMPLEPREP_SUMMARY            	at room temperature for 1 h before 1 µL was injected onto the GC column using a
SP:SAMPLEPREP_SUMMARY            	hot needle technique. Split (1:10) injections were performed for each sample.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	None (Direct infusion)
CH:INSTRUMENT_NAME               	Shimadzu TQ8050NX
CH:COLUMN_NAME                   	30m Agilent DB-5
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	new
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	Other
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	The GC-MS system used comprised of an AOC6000 autosampler, a 2030 Shimadzu gas
MS:MS_COMMENTS                   	chromatograph and a TQ8050NX triple quadrupole mass spectrometer (Shimadzu,
MS:MS_COMMENTS                   	Japan). The mass spectrometer was tuned according to the manufacturer’s
MS:MS_COMMENTS                   	recommendations using tris-(perfluorobutyl)-amine (CF43). GC-MS was performed on
MS:MS_COMMENTS                   	a 30m Agilent DB-5 column with 0.25mm internal diameter column and 1µm film
MS:MS_COMMENTS                   	thickness. The injection temperature (inlet) was set at 280°C, the MS transfer
MS:MS_COMMENTS                   	line at 280°C and the ion source adjusted to 200°C. Helium was used as the
MS:MS_COMMENTS                   	carrier gas at a flow rate of 1 mL/min and argon gas was used in the collision
MS:MS_COMMENTS                   	cell to generate the MRM product ion. The analysis of TMS samples was performed
MS:MS_COMMENTS                   	under the following oven temperature program; 100°C start temperature, hold for
MS:MS_COMMENTS                   	4 minutes, followed by a 10°C min-1 oven temperature ramp to 320°C with a
MS:MS_COMMENTS                   	following final hold for 11 minutes. Approximately 520 targets were collected
MS:MS_COMMENTS                   	using the Shimadzu Smart Metabolite Database, where each target comprised a
MS:MS_COMMENTS                   	quantifier MRM along with a qualifier MRM, which covers approximately 350
MS:MS_COMMENTS                   	endogenous metabolites and multiple stable isotopically labelled internal
MS:MS_COMMENTS                   	standards. Resultant data was processed using Shimadzu LabSolutions Insight
MS:MS_COMMENTS                   	software, where peak integrations were visually validated and manually corrected
MS:MS_COMMENTS                   	where required.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	area
MS_METABOLITE_DATA_START
Samples	314	318	319	321	322	311	312	316	320	326	327	330	334	335	324	328	332	333	serumPBQC_1	serumPBQC_2	serumPBQC_3	serumPBQC_5	serumPBQC_6
Factors	Treatment:Fasted/CSF1-Fc	Treatment:Fasted/CSF1-Fc	Treatment:Fasted/CSF1-Fc	Treatment:Fasted/CSF1-Fc	Treatment:Fasted/CSF1-Fc	Treatment:Fasted/Saline	Treatment:Fasted/Saline	Treatment:Fasted/Saline	Treatment:Fasted/Saline	Treatment:Unfasted/CSF1-Fc	Treatment:Unfasted/CSF1-Fc	Treatment:Unfasted/CSF1-Fc	Treatment:Unfasted/CSF1-Fc	Treatment:Unfasted/CSF1-Fc	Treatment:Unfasted/Saline	Treatment:Unfasted/Saline	Treatment:Unfasted/Saline	Treatment:Unfasted/Saline	Treatment:Pooled Biological Quality Control	Treatment:Pooled Biological Quality Control	Treatment:Pooled Biological Quality Control	Treatment:Pooled Biological Quality Control	Treatment:Pooled Biological Quality Control
ITSD_Valine	10059678	12691990	11240034	10828594	12791750	10551294	13490789	13510183	7562922	9632971	10693753	10567672	9216628	9218379	10618806	7589009	8074607	9816946	15665877	13530694	11102339	9963146	10685370
ITSD_Sorbitol	4920365	5163806	6012035	4331141	5822281	5075593	6349663	5957317	7333400	5315821	7588399	7494968	5770328	6114447	7680742	5652349	6758311	7016757	9496531	8562142	6777098	5525474	5985834
Dimethylglycine_HMDB0000092	294026	406648	361226	482378	422454	303038	280759	322403	510289	484328	403559	621992	508332	301895	334196	283524	356182	366678	482878	397297	368056	370835	378593
Glyoxylic acid_HMDB0000119	314981	432857	385894	502493	449316	316550	292371	338140	538704	516305	420519	659616	558072	307940	339629	298981	376134	391972	509327	411280	385040	390836	402439
Ethanolamine_HMDB0000149	79926	82467	101532	81507	105085	77514	111929	121272	37820	128664	111682	186122	105727	132576	111171	116540	100238	88851	166825	109489	127379	112492	117199
Pyruvic acid_HMDB0000243_b	51130	79079	76159	89259	63850	40114	39333	46720	53526	133666	130630	121417	100182	79125	100963	91424	86173	95989	97396	70023	78737	75911	70195
L-Lactic acid_HMDB0000190	7403671	10618291	8482337	11353738	9668155	13431187	13590563	13564477	17636048	14091808	18808817	18654846	13655003	15992993	19813725	15667371	16422251	9643051	17735377	17028835	14960305	14961852	15747917
Alpha-Hydroxyisobutyric acid_HMDB0000729	593691	430292	532016	549761	778451	977538	1138223	888279	1165296	333983	441860	233961	266794	260926	452960	516867	481556	302870	790491	736463	623642	583353	620616
Glycolic acid_HMDB0000115	3617890	5042510	4841587	5953160	4125153	4606955	5353070	6008509	7516439	7773531	7346015	10315867	8736313	8562700	8943319	8723316	8171308	8401706	8971378	8355869	7160237	6506001	7028552
Caproic acid_HMDB0000535	674406	662554	631813	732834	676150	644403	652553	757283	1020992	650020	737503	563380	581758	648707	589838	604575	632113	603461	779387	671687	673900	629645	705183
2-Ketobutyric acid_HMDB0000005	188551	177227	189314	168841	189370	172656	188826	195056	186760	223664	237048	286667	219358	205455	257719	187892	228262	240350	268143	229205	212801	199313	202460
L-Alanine_HMDB0000161	1220374	1548989	2622269	1585188	1712237	1639511	1967144	1537967	2610396	6468742	5399296	10001707	6337175	3232822	6425566	3492762	5226540	5301990	5374454	4772499	3943144	3736329	4072645
Glycine_HMDB0000123	2541023	1899351	2930445	1887189	2392402	2517416	3363128	2875726	2001585	6748041	4858711	8198702	6011772	3952521	5281398	3491259	5201175	5942548	5837149	4102099	4266275	4334935	4395961
Oxalic acid_HMDB0002329	972797	1535131	1238043	1507667	1663481	1345775	1229144	1187033	1212277	1442813	1712172	2677173	1671808	1135624	1249527	1120561	1524792	1460514	1539272	1553703	1195601	966656	1188036
Hydroxylamine_HMDB0003338	21268283	25029185	21521456	25482311	25954371	20740213	21627162	22794339	17338823	21265437	22249154	26332618	23393279	21142781	21718869	18813547	24521094	21335282	26358192	22606434	21967778	20184584	17813364
2-Hydroxybutyric acid_HMDB0000008	2695820	3574936	1330677	2306938	3132711	3329058	3431311	3647026	2442986	813767	1148789	969237	538852	621082	823719	518512	302353	414463	2568527	2356281	1995121	1764873	1888581
Acetoacetic acid_HMDB0000060_b	1538577	1458157	1614247	1473327	1504639	1337458	1483913	1556548	1151791	1567282	1764464	1565875	1429861	1488129	1689836	1383010	1460476	1656938	1979160	1640335	1524935	1550447	1354455
Sarcosine_HMDB0000271	12532604	7977601	11462981	3386859	10494752	6618278	9291899	5276558	3337473	10497218	10049539	4496401	6386693	7190764	6204536	9041629	4925858	9992135	13758962	9485812	10122224	4711737	7958625
Hydroxypropionic acid_HMDB0000700	2269126	4063884	3669234	3769793	2657310	3221919	3901584	3588029	5456606	7247171	7360322	10703802	9976994	6781302	8304818	9665059	9560486	9389121	6822763	6950696	6071459	6031915	6556444
Pyruvic acid_HMDB0000243	14336	20890	18819	32889	17386	14574	16569	16179	19823	22936	18522	25628	28073	14840	18696	14318	18639	15144	23057	21355	17819	18827	22478
3-Hydroxybutyric acid_HMDB0000357	36716465	35934012	34429610	34863988	37606338	37532633	38495168	37981197	37616450	19329926	22657972	21949309	11685260	18241703	23979907	17309159	15541698	14776059	36017945	35400331	35038132	33883200	34200719
(S)-3-Hydroxyisobutyric acid_HMDB0000023	25948290	24967042	22309276	22767690	27108679	26899708	28177917	27508989	27444033	5767194	6739750	6109848	3467753	4504399	6364141	3837750	3392399	3118717	24542178	24055072	22884465	21745914	22344609
2-Hydroxy-3-methylbutyric acid_HMDB0000407	1293307	1237305	1207845	1307232	1459028	1479863	1852047	1806314	1497984	531395	742917	618421	492618	544584	559194	437610	453641	392778	1404743	1331638	1109652	945808	1061974
D-Alpha-aminobutyric acid_HMDB0000650	95360	119514	116601	83825	136239	134890	170113	124669	90088	63044	93228	80662	71056	46826	52933	34343	28790	67461	120840	112446	95049	94840	96362
Beta-Alanine_HMDB0000056	438166	445273	398026	282452	508877	447153	570761	699942	99479	645451	562543	1078781	435242	725653	713548	240324	300762	523871	877438	770225	583602	528108	586179
2-Methyl-3-hydroxybutyric acid_HMDB0000354	17909	21193	13378	12184	21523	15554	20027	16853	34712	12749	11967	14494	10592	10384	11927	6359	6247	6357	21645	19025	16333	16196	14969
Glyceraldehyde_HMDB0001051	14038	9185	7717	9148	13999	12854	15586	14669	15315	17424	22454	17245	16917	15447	24128	22681	22896	21251	22254	17801	17793	15885	18380
Acetoacetic acid_HMDB0000060	39812	43610	32444	34102	55207	71086	39672	40327	34994	37583	35598	32209	39406	30896	36314	36003	30182	35908	44367	42182	38914	43158	41617
3-Hydroxyisovaleric acid_HMDB0000754	530189	793855	452339	437355	874806	602466	944597	664374	1197127	203840	372166	436062	337232	327759	244455	240318	228906	227857	711850	732949	537193	461278	529361
Methylmalonic acid_HMDB0000202	5487	8375	8250	4656	5892	5775	7181	7289	10656	9073	9518	7251	7892	8088	9360	5278	4353	7526	13172	9445	7231	8393	8457
L-Valine_HMDB0000883	26752925	27778170	27641854	28961926	28857710	28617611	29545658	28641616	27736331	27482136	27265515	27189216	26351001	26311891	27297525	24605438	26169550	26434374	29968312	28862275	28134047	27053255	27496943
Urea_HMDB0000294	50595791	50553545	51676564	54698970	55409631	52865507	56380027	58065322	62198406	51361397	50932377	51998954	46971330	48247976	54095567	48272017	49277622	50443274	57692968	54822678	52008047	50891480	51792241
Norvaline_HMDB0013716	24250	26775	30349	44414	45141	59846	49811	33339	64120	55635	44359	54190	41253	57692	55901	20904	36774	48947	64650	64359	56034	44863	51143
Acetoacetic acid_HMDB0000060_a	59483	68334	54876	74822	90216	81357	69950	68727	68605	61172	52578	52960	50434	45393	48785	49942	47769	48328	65719	64063	56056	66383	65779
Benzoic acid_HMDB0001870	1911211	1595673	1501784	1864250	1946864	2136293	2215977	2253681	2191564	1944283	1919117	2027242	2072984	1832816	2223221	1879349	1818810	1971908	3461482	2241616	2069616	1882267	2011090
N-Acetyl-L-alanine_HMDB0000766	35624	59024	66147	61254	59704	59138	50545	52618	127637	112987	102541	133852	121220	63269	90649	61079	85006	99889	98929	99740	75351	68688	73363
Caprylic acid_HMDB0000482	276653	264429	251038	264033	294295	286326	289058	340143	361938	276699	297834	264174	256750	273128	277270	250718	283204	258848	349641	297153	282738	283286	289450
Glycerol_HMDB0000131	5368293	9494286	3302976	16657925	6032064	5713686	5394567	7073786	6313783	4607171	5390386	7952192	7152252	3492409	5049130	3825774	9881101	3746218	8435234	7232374	6468849	6288477	7105004
N-Acetyl-L-alanine_HMDB0000766(2)	25373873	28312767	27454902	29996516	28362700	28322182	28861404	27997721	26840329	24243287	26504698	26267337	25767020	23105838	25843036	23356027	24939635	24151372	28746820	28136869	26948982	26450735	26947704
Ethanolamine_HMDB0000149_b	429284	735990	664528	1227177	873636	487798	645345	671828	493518	626652	616927	1424446	666529	692897	567703	597737	816280	353469	1240188	772687	807157	596493	643285
L-Leucine_HMDB0000687	25606883	28519319	27582663	30224908	28568083	28534822	29052105	28326952	27084512	24556477	26806800	26483745	26095234	23323440	26018446	23736201	25192910	24377422	28953737	28376734	27100530	26665950	27230597
Phosphoric acid_HMDB0002142	26537050	32522469	30323185	42628202	30072735	28370017	31913989	31710093	32977420	26089105	33663389	36201901	33111165	29166250	34680211	26508028	35394856	35324872	37180569	35971158	33278318	29666892	31148228
Acetylglycine_HMDB0000532	471930	515575	503504	664350	727043	920129	808131	726659	1624124	144143	248790	242517	226139	91444	156486	201630	189578	172443	595353	577461	509194	408329	466377
L-Isoleucine_HMDB0000172	19062636	22327173	21986934	23836772	22939335	22422828	23276140	22204495	21507750	17193133	18819942	17479874	17644469	16232401	19337659	14727937	17091440	16268521	23050875	22312250	20375173	19501991	20270795
Nicotinic acid_HMDB0001488	12369	9596	10693	16965	12534	8952	9847	12662	18244	28040	23479	54399	21478	26397	32566	20060	23408	26806	42842	21648	18850	17336	16058
Maleic acid_HMDB0000176	19447	32102	34094	35825	35552	21511	23592	20775	23314	83371	52346	80944	63724	41724	50951	20864	43921	56823	59788	50261	40572	35246	42211
L-Proline_HMDB0000162	23664891	25479557	27243025	26894207	27300336	23323445	24695057	23748833	24190014	31910519	28669648	32005862	30422276	27508304	29318971	23831130	28445343	30154354	30134361	29092344	28038772	27503512	28058144
Phenylacetic acid_HMDB0000209	129397	271534	126984	235504	238157	222336	219200	191171	435634	124664	112201	110153	92657	127991	83655	64979	85173	82969	211948	192740	156702	140631	152264
Succinic acid_HMDB0000254	407738	659906	445604	762192	444766	553160	597448	846214	936240	692952	620968	1347749	775953	1516838	1183097	549357	739105	467053	1164323	1001690	797239	712776	798632
Glycine_HMDB0000123_b	9083589	15917289	15420109	21256565	22477509	12880080	10626151	9500081	20819068	20499183	19612151	25600261	23409781	16668457	15338214	14732261	23037637	20019705	20919805	21608259	17763080	14840065	15231880
Methylsuccinic acid_HMDB0001844	8262	15638	26783	7503	6595	3543	4766	4426	24402	37269	94877	22179	20487	39254	47222	25305	23982	30991	36655	32238	22045	19892	24348
Glyceric acid_HMDB0000139	17897409	21124043	22529516	21420760	19025850	17697519	19361419	19629018	23204149	25312452	26325629	27394652	26896182	24287099	26170490	25738086	26257459	27140136	26202764	25541112	24428364	23408866	23799347
Hydroxypyruvic acid_HMDB0001352	3693	5063	3577	8204	5167	4691	4044	4944	7206	11276	6495	10654	10217	6974	7955	7150	8261	8632	7355	7314	4343	6657	6056
Fumaric acid_HMDB0000134	120652	233467	150900	188391	128869	198906	235875	223292	558163	240109	244850	836971	335886	600474	615528	246545	349790	148945	461318	415205	319513	311672	331347
Uracil_HMDB0000300	219434	477834	302082	315363	242887	210911	163417	249288	241587	216858	288496	1438306	323538	212948	208017	114094	183673	198270	509603	382183	274901	286846	287560
Itaconic acid_HMDB0002092	9545	11341	9764	10223	9436	5941	10146	10844	19951	11669	23381	28219	15428	17113	32251	14213	10356	14282	37917	21100	13794	9273	14186
Pelargonic acid_HMDB0000847	712311	701070	610655	627546	768134	800259	683520	872968	1012771	905744	1054027	814188	747811	649296	866667	841516	847303	699479	775655	712037	601460	775866	836586
L-Serine_HMDB0000187	7987673	11245096	13570284	14058855	15462222	15695088	18322441	13620045	20879334	22024948	20264019	22853255	21764510	18991538	22084642	18075272	22127297	21905917	21815324	20611199	19426255	18171754	19037217
Acetylglycine_HMDB0000532_b	517567	264868	342571	313809	478787	435155	684189	746742	185693	138028	211852	233968	166372	75479	208542	135303	110195	212203	515997	492787	350056	362448	407967
L-Threonine_HMDB0000167	8408848	6556804	14218137	11708304	15062940	9688334	12026064	9042783	15054192	18595122	17187841	17817774	16403782	8595821	14623317	7467078	12252086	18286087	17366508	15594184	13367319	12331995	13257074
Mesaconic acid_HMDB0000749	16120	17543	25727	14566	15967	11953	15450	15574	26093	30109	77500	35289	24642	40432	68803	38555	32048	39242	63659	36387	27781	23313	24928
Glutaric acid_HMDB0000661	44019	62315	31474	160542	53013	61983	82300	75800	91485	71440	54923	60614	56376	78428	92518	44464	45274	37058	98234	87693	70416	63594	65374
Hydroquinone_HMDB0002434	6589	10980	8926	9879	10934	8412	10926	10492	10076	16665	12120	9814	26296	12863	11535	24008	14729	11087	14607	9814	10555	17923	13227
Thymine_HMDB0000262	119070	190261	180671	175110	167699	53465	55654	75844	42589	115440	183540	152599	145053	64668	86562	40055	63392	141148	264354	131404	104699	100391	94809
Beta-Alanine_HMDB0000056_b	31454	89882	50539	211937	79623	84841	95419	85723	104604	45428	29274	261689	50802	70732	73896	43118	67398	23967	102299	97778	72533	56834	62597
L-Homoserine_HMDB0000719	3213	3487	4450	5511	5615	1868	4399	2757	3178	7711	7701	8717	7855	4912	5118	4408	4568	7485	5764	5593	5370	4357	5741
Capric acid_HMDB0000511	178087	203389	161413	184367	189158	217812	190726	235549	281670	159383	238494	198815	210924	157153	204707	180747	287023	171868	263215	243762	186070	215526	261235
L-Erythrulose_HMDB0006293	24032	10101	23075	19068	23786	17417	20569	10931	32110	46022	60939	66362	45815	37476	71979	51439	68776	51586	61719	57686	42157	37595	42145
Citramalic acid_HMDB0000426	89682	132752	258753	66115	66324	72672	58474	56056	225318	364597	822285	230037	252856	491182	656544	453347	357683	418066	363872	314930	277217	241713	268443
Malic acid_HMDB0000744	45504	113263	62585	85895	51390	84957	105152	103456	278254	120752	124121	548749	197851	322077	314126	120293	181161	81546	235849	221827	166029	153938	166339
Niacinamide_HMDB0001406	198398	551287	382027	685575	227560	294654	384902	381835	721836	405270	508809	3084439	982470	247529	616277	467405	726490	672973	808242	773979	614308	516888	599033
Adipic acid_HMDB0000448	22769	22833	12810	21597	18419	21441	21654	26904	23130	19766	17012	19170	15994	17011	21091	11808	13221	13249	31421	24316	19967	16487	18720
D-Threitol_HMDB0004136	11898	11718	10721	10390	12739	9877	19539	18625	15306	29018	16615	22103	19504	15056	18780	12121	9225	18886	15934	16735	14127	14834	19806
Dihydrouracil_HMDB0000076	71598	231343	81916	21399	62399	76308	88517	49753	108080	28899	127698	19333	153680	319952	137771	87350	55306	120467	141977	147982	101512	112599	117435
Erythritol_HMDB0002994	20675	22720	30443	26272	25745	21732	33095	30027	38668	37247	46410	44007	37961	29025	39730	29902	37194	33030	44268	44527	38232	34332	37499
N-Acetylserine_HMDB0002931	16887	32713	32736	35776	33898	28392	33354	30153	57144	55931	35995	58087	61812	27429	41016	21208	39364	50375	45880	47561	37839	36464	36885
3-aminoglutaric acid_1	834086	3015747	1114295	4564226	742662	1748534	2389617	2703601	1514222	2968271	1291183	14827028	3828450	1641933	2095935	1381312	4905353	1245755	3541682	3146110	2600694	2428070	2667120
L-Aspartic acid_HMDB0000191	790722	2936964	1102602	4484241	753885	1716169	2349704	2695737	1519961	2901700	1299055	14761744	3775996	1618115	2092933	1340919	4877482	1260622	3495327	3114405	2516607	2430085	2595011
L-Methionine_HMDB0000696	3970	4804	4969	7509	17813	7547	3883	3299	5072	10680	14105	11218	5316	6114	5931	6591	8046	5917	9388	7964	6384	4259	7136
4-Hydroxyproline_HMDB0000725	2656526	3581236	4660003	4988597	4655086	4121856	5215138	5233783	6794659	6119173	4426845	8823581	6893833	4546374	7753349	4747324	7660693	6343313	7392001	6200277	5199728	4910283	5298581
Pyroglutamic acid_HMDB0000267	24836663	30559102	28543927	32890056	27953072	28426210	29604130	30428561	31590551	28188109	26829602	31913628	31755048	26945788	26297408	24190238	30140940	27884405	31339259	28323243	28492283	28536355	28737249
Cytosine_HMDB0000630	39326	71516	41367	146424	50892	24308	21005	35467	37819	46266	51603	59793	50088	23921	35308	18453	31882	42770	112356	55409	44941	44507	41187
Gamma-Aminobutyric acid_HMDB0000112	17240	37550	13395	96635	30917	30074	29059	39083	14848	18818	17217	74170	19395	34685	13902	18896	21774	9453	41210	28119	26063	20334	24731
Threonic acid_HMDB0000943	4492085	5625860	6316546	3841147	5061888	4318578	5076154	4773204	7584000	5892158	6401589	12939170	8229323	3350227	4915689	4169834	5733929	7481173	8603593	7510811	6476770	5328107	5728262
L-Cysteine_HMDB0000574	3963329	4835496	5750832	4350260	4624297	3967086	4598485	4236029	6625197	5448656	6587778	13521986	7862420	3045139	4831284	3922138	5802640	6878575	8340443	7226604	6239850	5122170	5448643
L-2-Hydroxyglutaric acid_HMDB0000694	128020	256856	109143	157369	157274	149017	187430	182631	250591	245645	231212	455843	270235	318761	345068	155587	214642	190689	316379	283090	227650	207479	220173
Creatinine_HMDB0000562	359094	1026150	407752	204898	574238	615489	570939	458075	299513	112542	287536	373388	546270	163574	139791	48513	326535	124010	430610	543243	344632	159009	239962
3-Hydroxyglutaric acid_HMDB0000428	13554	18629	8975	10857	20574	29920	39972	32707	18403	5661	6184	8127	6305	4916	6681	4052	5368	4120	20030	17472	14655	14321	15067
O-Phosphoethanolamine_HMDB0000224	90180	344026	117420	303990	130495	153581	199425	194037	174858	112463	146018	978988	290199	92612	107310	77355	249383	124992	217481	225718	172662	188292	203926
Phenyllactic acid_HMDB0000779	36862	42285	35317	35094	41959	43446	52873	51569	64523	37943	36721	42743	28608	34651	30504	16961	17118	20876	51850	52395	39343	35694	39339
3-Hydroxymethylglutaric acid_HMDB0000355	13311	9935	6026	7694	17287	17005	22873	23546	12356	4304	5594	6287	4851	6572	6597	3199	2312	5278	14643	14099	11006	10853	10757
Ornithine_HMDB0000214	966467	556685	1139292	982773	2452208	965128	2103426	1354869	1417679	1065399	1394301	765710	901013	1695272	1392651	668868	1134616	1174481	1396917	1296073	1159530	1147784	1125406
Triethanolamine_HMDB0032538	92859	81002	59804	76335	86455	114273	180983	138940	133526	97617	109069	141883	174393	106041	94081	109314	125743	98136	162247	140666	119765	107838	113437
L-Glutamic acid_HMDB0000148	369260	876994	317158	784547	327452	513130	669800	858599	498053	817950	519811	3261020	1074790	553261	446253	363587	1070091	389054	930798	865638	685370	642165	698273
4-Hydroxybenzoic acid_HMDB0000500	76334	122795	63118	177104	91354	135672	209297	217020	190172	103216	118403	282895	100012	146937	163499	148714	189368	84776	211147	182012	148510	139018	150080
5-Aminopentanoic acid_HMDB0003355	19451	40382	36936	82655	67620	29037	30263	33445	57531	51916	40310	64538	46865	40562	27548	27166	40514	41041	46576	40866	35950	26234	28579
2,3-Dihydroxybutanedioic acid_HMDB0059916	6546	33578	36799	114081	30374	24563	23753	26050	40681	46036	41729	65860	60436	27990	36337	31644	45314	51379	45683	47450	38627	32655	35841
L-Phenylalanine_HMDB0000159	4495478	7307076	5683004	9417477	6856591	5564765	6274852	6162203	9517759	7019813	6552327	6553194	5901564	7259489	5448474	3535651	5624649	5194001	8618984	8049761	6136004	5711147	6305827
p-Hydroxyphenylacetic acid_HMDB0000020	14949	26835	16758	30875	27175	19707	24133	22139	34300	41461	21032	27917	25627	26314	16134	11066	13067	20606	30311	30207	18205	17903	21851
Dodecanoic acid_HMDB0000638	177341	236228	132308	242848	146916	174034	219772	148400	274848	112503	143520	131995	201159	109582	89345	207561	194695	93316	194936	214558	138814	205308	317404
Lyxose_1	123295	96163	135816	97035	115904	133038	134797	79729	174449	292196	352180	429157	310573	222259	456518	303169	371016	300015	492200	225321	199865	161659	204045
D-Arabinose_HMDB0029942	83896	54199	95640	114960	81545	79159	110927	120516	149338	124364	150677	175909	126938	145872	208089	218528	184969	139836	185152	154707	113578	126888	126586
Homocysteine_HMDB0000742	40791	43604	73096	80008	69068	62402	76014	71350	65951	83054	81121	71446	92568	58189	62192	54067	79324	63348	80930	76583	70884	78412	83868
L-Asparagine_HMDB0000168	355286	528795	780552	634944	996159	754904	855466	571658	1202661	956905	1163970	840645	1055291	995566	1057660	515616	1403745	1088693	996882	1005762	772388	721958	714352
D-Ribose_HMDB0000283	49732	32665	52851	52373	56308	65810	76185	76262	82562	61195	101561	108925	82920	116818	143786	146095	138453	82055	124108	112514	88330	84919	89684
D-Xylulose_HMDB0001644	238904	83453	219746	100683	244474	202229	271616	284433	304119	250064	340920	373777	230203	356126	492383	427073	533940	265196	471526	434401	345505	291794	308759
Taurine_HMDB0000251	9389674	21960498	15856495	23637812	16284883	23542927	21827377	20849604	16186697	10281342	12534222	27633312	21284946	12748681	11559634	11178714	22097253	5576346	20884052	20489244	19209904	17426674	17605512
N-Formyl-L-Methionin_HMDB0001015	344941	1122272	589089	1351402	603006	1204203	948600	874410	605060	394149	475785	1953451	940005	467517	430408	420649	1016020	195325	873584	855553	762226	695193	717332
N-Acetyl-L-methionine_HMDB0011745	242940	768752	411515	949959	418137	835496	664464	616976	420965	270999	328282	1366700	660816	328045	292987	285396	723707	139756	608257	611446	514603	482635	475708
L-Lysine_HMDB0000182_b	10911	10686	21469	11461	23210	14717	29924	20072	24239	23406	21261	18539	15172	11127	11667	4645	11894	15726	19696	14423	13279	19001	16432
D-Xylitol_HMDB0002917	28626	41637	53454	68563	60680	37397	54631	52281	80553	99781	85716	185995	110910	51401	87921	54887	83479	143273	117382	90945	73450	60867	61963
Levoglucosan_HMDB0000640	112781	144347	130376	191715	153042	132208	128398	147250	195269	213757	192057	437196	279559	135405	212033	147237	201883	234300	272058	224299	177622	198803	192189
Aminoadipic acid_HMDB0000510	73947	102380	92998	139162	110181	117114	128864	130931	130597	148031	113685	167250	92242	57654	82231	64450	83071	83917	141213	125300	103281	92652	99201
Beta-Glycerophosphoric acid_HMDB0002520	46434	60352	54329	108937	52389	69029	87834	99428	97427	89268	81151	165645	90922	78670	92270	91695	139540	79466	113582	99753	97906	86556	108636
D-Arabitol_HMDB0000568	28179	20563	22488	34775	21985	15495	25136	24495	27525	50749	53938	61184	41290	27387	50106	28970	42838	42508	54565	42207	41183	31040	30207
Ribitol_HMDB0000508	32573	32493	39205	33864	53263	40523	65021	67171	37999	47745	56743	52374	48427	41559	58104	26883	41067	63934	79928	64989	43203	45916	47206
cis-Aconitic acid_HMDB0000072	40832	42438	40840	39465	63118	36447	51679	45398	65025	38789	66507	59631	41308	51479	55448	30186	33827	42058	71036	66683	43575	38947	38930
Quinolinic acid_HMDB0000232	2986	3723	3240	9471	4652	6163	5901	5908	13358	8560	3790	7236	4082	2484	9332	3283	3814	3824	10050	8906	4917	4586	4818
Orotic acid_HMDB0000226	54446	65867	78132	76772	82371	30938	34396	37542	50805	36638	65003	48879	57906	30152	33004	18862	29197	37775	72158	62719	52821	44294	48424
L-Glutamine_HMDB0000641	318964	162409	533627	443497	573956	289115	668853	583728	108756	645185	857691	485894	619257	695086	797538	336660	680528	1183175	1125615	895295	515732	537717	627940
D-Fucose_HMDB0029196_b	138813	131685	150236	153040	174759	121003	147062	191651	177475	90147	146207	128015	121253	102761	106944	84520	116835	90056	190893	176431	140145	119454	130878
Dihydroxyacetone phosphate_HMDB0001473	648106	528327	609022	2514808	1091269	1239670	1976377	1921830	1329615	573291	1659985	4766514	926452	1435628	2029644	752202	2750051	1337639	2633633	2292041	1633898	806179	947082
Glycerol 3-phosphate_HMDB0000126	1362328	1132943	1277014	5458897	2266556	2619231	4301807	4218145	2818585	1226843	3674680	10456116	2036645	3004751	4368815	1637248	5855697	2902251	5772217	4943170	3514917	1785930	1986078
D-Fucose_HMDB0029196	40025	33038	38164	54002	49049	38280	39733	54631	49085	24180	48915	32030	32030	31614	32837	21915	55346	25887	56786	48287	43306	36217	43532
L-Glutamine_HMDB0000641_b	1619649	1597139	3568442	5117954	6001926	5160269	7430483	5401670	4266127	3829031	6821784	5683375	4207986	6534469	4628987	2250973	6574959	7322765	6511794	7633493	4611247	3893957	4222272
Ribonic acid_HMDB0000867	1343255	1669820	2483206	1827659	1311822	1471792	1866913	1807733	3700017	3000558	3478311	4563764	3860128	2798512	3738396	2941240	3203141	3862091	3907855	3614258	2905963	2485697	2751616
2-Deoxyglucose_HMDB0062477	2296358	2197096	3749777	2731436	2264831	2614359	3543719	3455611	5630852	4075731	3984444	5043023	4877844	3392921	4052157	3035930	4032277	4493898	5116100	4718441	4049938	3364046	3730859
2-Aminoheptanedioic acid_HMDB0034252	2838895	4304917	3612763	3878796	5132221	2899881	3647492	3449767	6339815	3546951	5697239	5659969	4668650	4473504	4687329	2853387	2821021	2998810	5883783	5526337	4483747	3746914	4152842
Isocitric acid_HMDB0000193	179254	280572	207252	284472	266644	150186	198039	191037	315214	187591	312878	338396	296543	230154	206546	144945	170936	192203	342953	313761	239922	206603	246023
Hypoxanthine_HMDB0000157	2727	2874	2871	95420	1268023	759437	1007733	2116406	204345	2796	6856	7103	160836	32558	3298	5707	164720	30988	476711	419834	343378	255415	243314
Citric acid_HMDB0000094	3669568	5608052	4673490	4993454	6631295	3695231	4722881	4380530	8110988	4553908	7318777	7467487	6275483	5842029	5999960	3696873	3597334	3897065	7875109	7141592	5801255	4845032	5502130
L-Arginine_HMDB0000517	491884	470999	686891	640031	1196781	737719	857342	573819	920740	519109	973721	595645	702773	839876	771553	577773	607240	584643	904258	899905	748131	590007	742662
Ornithine_HMDB0000214_b	2213953	10417954	4269518	17980437	7763135	6440374	3755846	5872917	5414144	9748179	4436223	10177635	5168120	3659092	2740614	1074725	4749595	3250604	7387721	6253021	4983178	4181320	4181290
Glycyl-glycine_HMDB0011733	8365	28366	16670	46469	24533	19816	20075	22857	9917	31847	19408	63627	33243	15160	11530	6077	21405	14818	33583	27751	16550	18202	18316
Dopamine_HMDB0000073	143880	604760	288037	1262462	456748	378265	236594	368335	350516	581624	313634	672639	371059	263539	217162	121297	341494	223108	482826	398834	344121	273541	282589
Myristic acid_HMDB0000806	604088	994069	329142	850470	785653	557693	722466	614290	801840	264633	424803	606396	728953	270750	368714	407613	1119940	325726	784279	789278	575090	590691	771400
Hippuric acid_HMDB0000714	214371	233364	249110	197068	313789	233607	328354	290972	308562	290680	426494	333641	287259	224687	420370	366437	308765	312029	465577	375998	308961	270405	293056
Pyridoxal_HMDB0001545	50633	46906	61531	41631	62800	46617	57781	54688	93041	91196	122396	133259	103191	88337	140085	168984	134654	129598	121727	96746	79184	75464	81037
1,5-Anhydrosorbitol_HMDB0002712	114216	122183	124539	101124	175279	115859	167958	138393	144288	127203	204971	144215	124251	98126	179383	119327	127917	142834	207075	173192	136457	123868	142735
D-Tagatose_HMDB0003418	298472	308761	373693	268811	412266	296077	399251	354024	543100	539989	691426	789253	621398	467939	796696	845595	748517	693912	721807	603798	511436	432739	455068
Psicose_1	426456	274233	683809	214731	227640	250355	338932	305769	643306	1096339	2371397	2128544	1639349	2274180	3922515	5501658	3465499	2721480	1814123	1423370	1245454	1075493	1179969
Psicose_2	1163510	643765	1440681	441305	478222	415079	661000	604775	1333805	2546395	5441021	4960349	3956845	5850239	9405449	13632352	8417657	6499667	4088162	2876118	2973620	2325392	2448740
D-Fructose_HMDB0000660	12964925	4785030	16398699	5419398	6821319	8503582	11855380	10375304	17952109	21370430	26187538	26305673	22777705	26622622	28651096	28616231	28139200	26247909	24778343	23944388	22970688	21109592	22192406
Gluconolactone_HMDB0000150	345137	201977	515210	240038	258476	247384	322518	304858	621660	1059868	2070639	2139787	1590906	1944229	3475706	6052434	3145022	2475053	1532369	1216605	1091108	971259	1091284
D-Mannose_HMDB0000169	297971	168107	483627	174859	205302	220951	241278	224260	458245	878602	1888918	1852596	1294680	1790776	3197131	5504595	2863098	2251471	1396740	1065585	971745	841185	906797
Allantoin_HMDB0000462	132756	141771	157112	206437	198657	136330	159795	166634	122249	118414	254488	230477	168268	144698	171944	152152	160335	149001	265914	236306	192737	142754	149363
4-Hydroxyphenylpyruvic acid_HMDB0000707	717118	954051	695576	627361	957300	668373	847426	724019	944754	946242	876701	1266839	819034	757545	852584	391259	524400	617640	1146126	1083145	854646	707803	794563
D-Galactose_HMDB0000143	4477776	2241417	5510130	3260066	3706638	3517209	4739323	4198618	5920094	5165158	13218955	10621777	8434776	10140498	14597536	18687302	15085518	12197366	11793614	9842576	8273843	6505502	7242263
D-Glucose_HMDB0000122_b	36154344	33235181	37427190	34930635	35292518	36652400	37484073	36859481	38926628	39146313	41197465	42060198	39189041	40094547	42462436	41812445	42600481	40146973	41521517	40767232	39639314	39859259	39817036
D-Erythrose 4-phosphate_HMDB0001321	47612	22621	51531	44309	42851	41053	49820	44826	58071	75146	79624	75824	69430	59951	81062	82063	88574	58830	80232	62732	77251	67311	69753
N-Acetylglutamine_HMDB0006029	6043415	3822116	7295275	5510437	4994344	6408539	7639210	6614841	9298371	10535422	12285262	13197422	10581859	11366818	13766599	13483043	13801109	11473939	12149571	11803063	10649886	10461352	10946533
L-Lysine_HMDB0000182	479525	1210728	852131	1650361	2158195	1115305	1020041	788319	1466000	867570	1015454	1189461	729436	401212	426880	242223	482885	512936	1070106	918674	710921	599424	587862
Tyramine_HMDB0000306	3089779	7496377	5622913	10201413	13169486	7464496	6475893	5011268	9010767	5587166	6280106	7201923	4619653	2698633	2692179	1513642	3143357	3292435	6685455	5719397	4627124	3818396	3918465
L-Histidine_HMDB0000177	61863	35400	159707	110991	435062	273503	348925	192502	166441	75704	394548	738296	113561	396428	234745	37383	532742	263966	325728	510371	299314	140824	98722
Glucosamine_HMDB0001514	823981	409471	1069639	614916	763391	792998	1064044	916772	1112583	1275141	1961859	2097512	1284224	1528557	2388785	1943075	2052353	1915514	2152277	1894817	1533525	1225390	1351490
D-Glucose_HMDB0000122	26801859	22237142	28504411	25262575	25567930	27633972	29352017	27857450	30298905	31299626	33380741	34453505	31556630	32737110	35079183	34463829	35385404	32806094	33835864	33142727	31617125	30904109	31413205
N6-Acetyl-L-lysine_HMDB0000206	69091	103846	139133	138452	175111	114870	123882	110851	144076	183076	185757	186159	172802	133786	145871	133199	164779	158023	167433	180964	148736	131895	162887
1-Hexadecanol_HMDB0003424	26587	34221	30727	33427	34267	36495	31251	31970	45237	34653	41577	76745	38593	29596	49342	36624	96826	30436	56766	53217	39694	45220	41903
L-Tyrosine_HMDB0000158	13924041	18920160	15451727	15739125	17493259	15277073	15126801	12291719	20360665	22499815	21346340	21284820	20994699	22376303	20114878	12716431	20230867	19072185	22013794	20758915	19118971	17892449	18762522
Sorbitol_HMDB0000247	421688	424378	646942	279325	299764	621155	759687	569667	1240678	810923	1230207	1257010	710363	906734	2114555	1147106	1068361	998216	1313359	1178756	966703	801161	829710
Indoleacetic acid_HMDB0000197	108582	114073	196887	110183	146045	272421	319216	279883	496920	218547	272564	378650	190239	693391	428677	330320	250928	252552	448020	439872	346926	293584	329372
Galacturonic acid_HMDB0002545	518042	500733	731641	796139	588104	780533	1111362	913289	1678130	1413329	989228	3694250	1465326	640403	1226595	939233	1023600	2732579	1746008	1643249	1238348	989739	1074919
Pantothenic acid_HMDB0000210	48582	84856	75125	82326	73995	43336	69339	61203	81481	86505	76057	112607	83236	71940	62623	42354	95798	51428	97082	99198	75343	63961	67974
Palmitoleic acid_HMDB0003229	1228989	2096428	409842	1573872	1798877	1178893	1373191	1244587	1264470	200978	975903	1314512	1553545	251037	610729	602170	2684186	500366	1684238	1569961	1174710	1018164	1147340
Xanthine_HMDB0000292	2824	1708	2432	226435	1129470	958924	1339405	2049120	539711	2920	3523	4686	288036	121643	2498	20802	534634	18759	545310	613797	396893	320230	364393
Gluconic acid_HMDB0000625	152972	84584	153309	311786	371146	186332	212956	233417	297515	272462	421596	521800	287367	562410	511187	565889	596385	436763	420052	519735	292143	234279	248239
Palmitic acid_HMDB0000220	21306966	21870528	20317404	26037741	23649516	23307743	25126622	25110287	26410783	20377446	23582631	24340125	22189261	20807961	23604383	22561473	25793674	22399169	25355445	24788810	23683640	23269243	23784216
p-Octopamine_HMDB0004825	32380	111258	71596	171377	70518	95363	93539	88280	140944	90781	53046	120925	153325	56143	57221	41186	132853	73006	81328	93856	66684	70597	67839
Glucaric acid_HMDB0000663	27276	24027	27808	75222	38348	33450	45910	44512	51490	94707	46411	144730	78606	35310	75996	46791	68444	98823	77230	68844	58982	52457	54495
Dopamine_HMDB0000073_b	15993	21921	32161	33216	51473	24034	31227	26614	38144	19370	1137	33868	17976	920	10358	29668	16287	29233	10959	12574	18751	21084	19082
myo-Inositol_HMDB0000211	4337368	5961466	5671904	5721923	6181297	4495944	6764950	6802094	8478397	6344368	6254504	11149291	8993356	4508960	7406754	3950716	11632604	6031361	9780249	8480912	7090949	5589032	6236029
L-Kynurenine_HMDB0000684	1948401	2642367	2500121	2557299	2745571	1997643	2960678	3016446	3742246	2823568	2789758	4754307	3942593	2034108	3181924	1811202	5020447	2646252	4201488	3694970	3087845	2467168	2770170
N-Acetyl-L-tyrosine_HMDB0000866	8390	18500	11685	10338	13616	6509	7157	5471	21190	22297	19501	14510	25461	18762	13934	6481	14257	13136	19411	21385	12105	9817	14904
Linoleic acid_HMDB0000673	2512385	3185092	2332530	11699653	3562128	3291544	4218260	4450012	6811432	3571247	3505875	5765939	3765147	2438569	4375858	4228025	10390294	3293620	5232323	5444997	4423223	4281924	5744175
Oleic acid_HMDB0000207	6882218	9012481	5320938	20372368	11009935	7735065	10189281	10788394	15987975	5815532	8568615	14460304	9896193	3842282	8069811	6153731	18103600	6948743	13294633	13125048	10592149	9212304	11332747
Elaidic acid_HMDB0000573	439313	510935	357088	1059907	705555	477228	617585	592432	1102701	441001	815597	1194070	881004	491647	705071	472042	1126574	595430	907997	881037	697202	634451	713024
Stearic acid_HMDB0000827	11223755	11795310	10412850	16059899	13227954	16492388	18651776	17881833	20158946	13922683	16131419	16555710	14250243	16376358	18545589	17260914	19339353	15589392	17902773	18409352	16059176	16019663	18987178
L-Tryptophan_HMDB0000929	5462548	3366288	5962485	4159766	8275645	16771944	19147157	17019669	11097406	9497340	15415990	10429915	5689181	17572638	16265274	9246153	10186910	10352696	16839456	16380744	12559914	9110915	10509990
Mannose 6-phosphate_HMDB0001078	207532	116617	249417	145049	253203	222903	265407	208477	375889	198109	333920	503361	230615	211215	415195	216744	476709	243170	457720	435975	315818	273703	300100
Arachidonic acid_HMDB0001043	1204805	2265358	1713913	6038462	1794619	2490548	3153736	3864343	5255545	1496436	2279868	2417187	2228680	2406246	2028988	2603406	6997354	1936157	3197265	3585939	2982379	2717779	3316918
Eicosapentaenoic acid_HMDB0001999	145460	220605	63408	199725	80325	275758	145837	402023	213814	289317	465470	573294	432403	224045	511161	528841	983071	392777	456635	509014	174270	153092	494588
Thymidine_HMDB0000273	51906	79521	101302	112588	99094	29685	27516	47151	37596	68287	107170	65596	109081	40333	31355	25469	49673	74371	49712	83001	62321	51764	73316
5-Methoxytryptamine_HMDB0004095_b	227219	121041	260707	66967	338002	2281091	2780735	1785396	1772028	281010	466883	382936	223630	2025819	2147128	1102082	1092079	600772	1786980	1699557	1207904	768174	787371
5-Methoxytryptamine_HMDB0004095	226940	124396	255396	80917	332813	2207331	2705821	1739657	1716404	274553	459562	369042	234189	1977310	2065379	1089141	1048969	590540	1704421	1641846	1177233	745291	561397
Uridine_HMDB0000296	199400	361836	329136	528122	252913	303928	280382	269779	396296	348864	403836	558894	460658	356826	461428	365471	737902	312737	476559	421813	280543	308012	401156
Stigmasterol_HMDB0000937	589427	1921701	1083909	2177164	549104	1175720	1131596	616144	1038018	1610163	132481	382292	1920863	1016121	24863	2922437	1705373	222405	12664	549451	637725	2206803	3454348
Docosahexaenoic acid_HMDB0002183	161296	197762	206035	566251	231671	296830	371132	413006	471627	125743	245783	246659	193407	177091	165928	255128	445234	187209	268349	347694	349861	314060	353007
Glycerol 1-octadecanoate_HMDB0031075	7129	2814	116810	63265	3884	101476	17311	21801	68615	18331	7737	704	11135	3753	171021	27261	66521	168782	24888	8327	7401	22181	209404
Sucrose_HMDB0000258	574674	173694	178143	198038	259426	273393	316704	246445	220248	453723	224646	485640	445104	254539	329234	224503	352527	322284	827129	755471	567160	442533	948499
MG(18:0e/0:0/0:0)_HMDB0011143	67176	108217	75020	215479	97483	138142	148777	168440	203981	113542	146104	144904	121206	118996	152185	152729	218988	117316	215414	170396	145621	140078	180551
Lactitol_HMDB0040937	78617	49939	68076	82199	70051	69703	124297	77473	109788	340329	255251	30099914	252388	143540	304525	182241	361916	214006	1316346	1299243	917764	747244	849680
Cholesterol_HMDB0000067	676743	1187585	1191508	4223480	1567373	778281	1230964	1532638	2059633	1291136	1998716	2419868	1610684	983153	1486011	1447215	2720280	1862270	2220298	2307543	1817983	1383398	1665956
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
ITSD_Valine
ITSD_Sorbitol
Dimethylglycine_HMDB0000092
Glyoxylic acid_HMDB0000119
Ethanolamine_HMDB0000149
Pyruvic acid_HMDB0000243_b
L-Lactic acid_HMDB0000190
Alpha-Hydroxyisobutyric acid_HMDB0000729
Glycolic acid_HMDB0000115
Caproic acid_HMDB0000535
2-Ketobutyric acid_HMDB0000005
L-Alanine_HMDB0000161
Glycine_HMDB0000123
Oxalic acid_HMDB0002329
Hydroxylamine_HMDB0003338
2-Hydroxybutyric acid_HMDB0000008
Acetoacetic acid_HMDB0000060_b
Sarcosine_HMDB0000271
Hydroxypropionic acid_HMDB0000700
Pyruvic acid_HMDB0000243
3-Hydroxybutyric acid_HMDB0000357
(S)-3-Hydroxyisobutyric acid_HMDB0000023
2-Hydroxy-3-methylbutyric acid_HMDB0000407
D-Alpha-aminobutyric acid_HMDB0000650
Beta-Alanine_HMDB0000056
2-Methyl-3-hydroxybutyric acid_HMDB0000354
Glyceraldehyde_HMDB0001051
Acetoacetic acid_HMDB0000060
3-Hydroxyisovaleric acid_HMDB0000754
Methylmalonic acid_HMDB0000202
L-Valine_HMDB0000883
Urea_HMDB0000294
Norvaline_HMDB0013716
Acetoacetic acid_HMDB0000060_a
Benzoic acid_HMDB0001870
N-Acetyl-L-alanine_HMDB0000766
Caprylic acid_HMDB0000482
Glycerol_HMDB0000131
N-Acetyl-L-alanine_HMDB0000766(2)
Ethanolamine_HMDB0000149_b
L-Leucine_HMDB0000687
Phosphoric acid_HMDB0002142
Acetylglycine_HMDB0000532
L-Isoleucine_HMDB0000172
Nicotinic acid_HMDB0001488
Maleic acid_HMDB0000176
L-Proline_HMDB0000162
Phenylacetic acid_HMDB0000209
Succinic acid_HMDB0000254
Glycine_HMDB0000123_b
Methylsuccinic acid_HMDB0001844
Glyceric acid_HMDB0000139
Hydroxypyruvic acid_HMDB0001352
Fumaric acid_HMDB0000134
Uracil_HMDB0000300
Itaconic acid_HMDB0002092
Pelargonic acid_HMDB0000847
L-Serine_HMDB0000187
Acetylglycine_HMDB0000532_b
L-Threonine_HMDB0000167
Mesaconic acid_HMDB0000749
Glutaric acid_HMDB0000661
Hydroquinone_HMDB0002434
Thymine_HMDB0000262
Beta-Alanine_HMDB0000056_b
L-Homoserine_HMDB0000719
Capric acid_HMDB0000511
L-Erythrulose_HMDB0006293
Citramalic acid_HMDB0000426
Malic acid_HMDB0000744
Niacinamide_HMDB0001406
Adipic acid_HMDB0000448
D-Threitol_HMDB0004136
Dihydrouracil_HMDB0000076
Erythritol_HMDB0002994
N-Acetylserine_HMDB0002931
3-aminoglutaric acid_1
L-Aspartic acid_HMDB0000191
L-Methionine_HMDB0000696
4-Hydroxyproline_HMDB0000725
Pyroglutamic acid_HMDB0000267
Cytosine_HMDB0000630
Gamma-Aminobutyric acid_HMDB0000112
Threonic acid_HMDB0000943
L-Cysteine_HMDB0000574
L-2-Hydroxyglutaric acid_HMDB0000694
Creatinine_HMDB0000562
3-Hydroxyglutaric acid_HMDB0000428
O-Phosphoethanolamine_HMDB0000224
Phenyllactic acid_HMDB0000779
3-Hydroxymethylglutaric acid_HMDB0000355
Ornithine_HMDB0000214
Triethanolamine_HMDB0032538
L-Glutamic acid_HMDB0000148
4-Hydroxybenzoic acid_HMDB0000500
5-Aminopentanoic acid_HMDB0003355
2,3-Dihydroxybutanedioic acid_HMDB0059916
L-Phenylalanine_HMDB0000159
p-Hydroxyphenylacetic acid_HMDB0000020
Dodecanoic acid_HMDB0000638
Lyxose_1
D-Arabinose_HMDB0029942
Homocysteine_HMDB0000742
L-Asparagine_HMDB0000168
D-Ribose_HMDB0000283
D-Xylulose_HMDB0001644
Taurine_HMDB0000251
N-Formyl-L-Methionin_HMDB0001015
N-Acetyl-L-methionine_HMDB0011745
L-Lysine_HMDB0000182_b
D-Xylitol_HMDB0002917
Levoglucosan_HMDB0000640
Aminoadipic acid_HMDB0000510
Beta-Glycerophosphoric acid_HMDB0002520
D-Arabitol_HMDB0000568
Ribitol_HMDB0000508
cis-Aconitic acid_HMDB0000072
Quinolinic acid_HMDB0000232
Orotic acid_HMDB0000226
L-Glutamine_HMDB0000641
D-Fucose_HMDB0029196_b
Dihydroxyacetone phosphate_HMDB0001473
Glycerol 3-phosphate_HMDB0000126
D-Fucose_HMDB0029196
L-Glutamine_HMDB0000641_b
Ribonic acid_HMDB0000867
2-Deoxyglucose_HMDB0062477
2-Aminoheptanedioic acid_HMDB0034252
Isocitric acid_HMDB0000193
Hypoxanthine_HMDB0000157
Citric acid_HMDB0000094
L-Arginine_HMDB0000517
Ornithine_HMDB0000214_b
Glycyl-glycine_HMDB0011733
Dopamine_HMDB0000073
Myristic acid_HMDB0000806
Hippuric acid_HMDB0000714
Pyridoxal_HMDB0001545
1,5-Anhydrosorbitol_HMDB0002712
D-Tagatose_HMDB0003418
Psicose_1
Psicose_2
D-Fructose_HMDB0000660
Gluconolactone_HMDB0000150
D-Mannose_HMDB0000169
Allantoin_HMDB0000462
4-Hydroxyphenylpyruvic acid_HMDB0000707
D-Galactose_HMDB0000143
D-Glucose_HMDB0000122_b
D-Erythrose 4-phosphate_HMDB0001321
N-Acetylglutamine_HMDB0006029
L-Lysine_HMDB0000182
Tyramine_HMDB0000306
L-Histidine_HMDB0000177
Glucosamine_HMDB0001514
D-Glucose_HMDB0000122
N6-Acetyl-L-lysine_HMDB0000206
1-Hexadecanol_HMDB0003424
L-Tyrosine_HMDB0000158
Sorbitol_HMDB0000247
Indoleacetic acid_HMDB0000197
Galacturonic acid_HMDB0002545
Pantothenic acid_HMDB0000210
Palmitoleic acid_HMDB0003229
Xanthine_HMDB0000292
Gluconic acid_HMDB0000625
Palmitic acid_HMDB0000220
p-Octopamine_HMDB0004825
Glucaric acid_HMDB0000663
Dopamine_HMDB0000073_b
myo-Inositol_HMDB0000211
L-Kynurenine_HMDB0000684
N-Acetyl-L-tyrosine_HMDB0000866
Linoleic acid_HMDB0000673
Oleic acid_HMDB0000207
Elaidic acid_HMDB0000573
Stearic acid_HMDB0000827
L-Tryptophan_HMDB0000929
Mannose 6-phosphate_HMDB0001078
Arachidonic acid_HMDB0001043
Eicosapentaenoic acid_HMDB0001999
Thymidine_HMDB0000273
5-Methoxytryptamine_HMDB0004095_b
5-Methoxytryptamine_HMDB0004095
Uridine_HMDB0000296
Stigmasterol_HMDB0000937
Docosahexaenoic acid_HMDB0002183
Glycerol 1-octadecanoate_HMDB0031075
Sucrose_HMDB0000258
MG(18:0e/0:0/0:0)_HMDB0011143
Lactitol_HMDB0040937
Cholesterol_HMDB0000067
METABOLITES_END
#END