#METABOLOMICS WORKBENCH alanamaral1_20250916_050330 DATATRACK_ID:6434 STUDY_ID:ST004231 ANALYSIS_ID:AN007046 PROJECT_ID:PR002669
VERSION             	1
CREATED_ON             	September 28, 2025, 10:52 pm
#PROJECT
PR:PROJECT_TITLE                 	Quantitative analysis of metabolomics alterations in H9c2 cardiomyocytes during
PR:PROJECT_TITLE                 	differentiation
PR:PROJECT_SUMMARY               	Cardiomyocyte differentiation is a complex process involving significant
PR:PROJECT_SUMMARY               	metabolic remodeling, but its impact on cellular redox state and cell damage
PR:PROJECT_SUMMARY               	remains poorly understood. Using metabolomic, biophysical, and biochemical
PR:PROJECT_SUMMARY               	approaches, we characterized, in vitro, the metabolic shift of differentiating
PR:PROJECT_SUMMARY               	cardiomyocytes and its implications for oxidative damage. We found that
PR:PROJECT_SUMMARY               	differentiating cardiomyocytes undergo a broad metabolic reprogramming from a
PR:PROJECT_SUMMARY               	glycolytic to an oxidative state, marked by increased activity in key pathways,
PR:PROJECT_SUMMARY               	including malate-aspartate shuttle, glutathione metabolism, and tricarboxylic
PR:PROJECT_SUMMARY               	acid cycle. This metabolic transition was associated with mitochondrial
PR:PROJECT_SUMMARY               	enlargement and increased reactive oxygen species (ROS) production.
PR:PROJECT_SUMMARY               	Intriguingly, despite ROS increase, differentiated cells maintained similar
PR:PROJECT_SUMMARY               	levels of DNA damage as cardiomyoblasts and were more resistant to a H₂O₂
PR:PROJECT_SUMMARY               	challenge. Our findings suggest that metabolic adaptations during cardiomyocyte
PR:PROJECT_SUMMARY               	differentiation enhance their capacity to mitigate oxidative stress damage,
PR:PROJECT_SUMMARY               	providing an adaptive avenue that enables cardiomyocyte survival upon exposure
PR:PROJECT_SUMMARY               	to a rich oxygen environment.
PR:INSTITUTE                     	University of Campinas
PR:LAST_NAME                     	Amaral
PR:FIRST_NAME                    	Alan
PR:ADDRESS                       	Rua Josué de Castro, s/n - Cidade Universitária, Campinas - SP, 13083-970
PR:EMAIL                         	a228197@dac.unicamp.br
PR:PHONE                         	+5527996413870
#STUDY
ST:STUDY_TITLE                   	Metabolomic studies of H9c2 cells samples
ST:STUDY_SUMMARY                 	Cardiomyocyte differentiation is a complex process involving significant
ST:STUDY_SUMMARY                 	metabolic remodeling, but its impact on cellular redox state and cell damage
ST:STUDY_SUMMARY                 	remains poorly understood. Using metabolomic, biophysical, and biochemical
ST:STUDY_SUMMARY                 	approaches, we characterized, in vitro, the metabolic shift of differentiating
ST:STUDY_SUMMARY                 	cardiomyocytes and its implications for oxidative damage. We found that
ST:STUDY_SUMMARY                 	differentiating cardiomyocytes undergo a broad metabolic reprogramming from a
ST:STUDY_SUMMARY                 	glycolytic to an oxidative state, marked by increased activity in key pathways,
ST:STUDY_SUMMARY                 	including malate-aspartate shuttle, glutathione metabolism, and tricarboxylic
ST:STUDY_SUMMARY                 	acid cycle. This metabolic transition was associated with mitochondrial
ST:STUDY_SUMMARY                 	enlargement and increased reactive oxygen species (ROS) production.
ST:STUDY_SUMMARY                 	Intriguingly, despite ROS increase, differentiated cells maintained similar
ST:STUDY_SUMMARY                 	levels of DNA damage as cardiomyoblasts and were more resistant to a H₂O₂
ST:STUDY_SUMMARY                 	challenge. Our findings suggest that metabolic adaptations during cardiomyocyte
ST:STUDY_SUMMARY                 	differentiation enhance their capacity to mitigate oxidative stress damage,
ST:STUDY_SUMMARY                 	providing an adaptive avenue that enables cardiomyocyte survival upon exposure
ST:STUDY_SUMMARY                 	to a rich oxygen environment.
ST:INSTITUTE                     	University of Campinas
ST:LAST_NAME                     	Amaral
ST:FIRST_NAME                    	Alan
ST:ADDRESS                       	Rua Josué de Castro, s/n - Cidade Universitária, Campinas - SP, 13083-970
ST:EMAIL                         	a228197@dac.unicamp.br
ST:PHONE                         	+5527996413870
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Rattus norvegicus
SU:TAXONOMY_ID                   	10116
#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           	-	ENDO_01	Sample source:H9c2 cells | Time:T0	RAW_FILE_NAME=ENDO_01.CDF
SUBJECT_SAMPLE_FACTORS           	-	ENDO_02	Sample source:H9c2 cells | Time:T0	RAW_FILE_NAME=ENDO_02.CDF
SUBJECT_SAMPLE_FACTORS           	-	ENDO_03	Sample source:H9c2 cells | Time:T0	RAW_FILE_NAME=ENDO_03.CDF
SUBJECT_SAMPLE_FACTORS           	-	ENDO_04	Sample source:H9c2 cells | Time:T03	RAW_FILE_NAME=ENDO_04.CDF
SUBJECT_SAMPLE_FACTORS           	-	ENDO_05	Sample source:H9c2 cells | Time:T03	RAW_FILE_NAME=ENDO_05.CDF
SUBJECT_SAMPLE_FACTORS           	-	ENDO_06	Sample source:H9c2 cells | Time:T03	RAW_FILE_NAME=ENDO_06.CDF
SUBJECT_SAMPLE_FACTORS           	-	ENDO_07	Sample source:H9c2 cells | Time:T05	RAW_FILE_NAME=ENDO_07.CDF
SUBJECT_SAMPLE_FACTORS           	-	ENDO_08	Sample source:H9c2 cells | Time:T05	RAW_FILE_NAME=ENDO_08.CDF
SUBJECT_SAMPLE_FACTORS           	-	ENDO_09	Sample source:H9c2 cells | Time:T05	RAW_FILE_NAME=ENDO_09.CDF
SUBJECT_SAMPLE_FACTORS           	-	ENDO_10	Sample source:H9c2 cells | Time:T07	RAW_FILE_NAME=ENDO_10.CDF
SUBJECT_SAMPLE_FACTORS           	-	ENDO_11	Sample source:H9c2 cells | Time:T07	RAW_FILE_NAME=ENDO_11.CDF
SUBJECT_SAMPLE_FACTORS           	-	ENDO_12	Sample source:H9c2 cells | Time:T07	RAW_FILE_NAME=ENDO_12.CDF
SUBJECT_SAMPLE_FACTORS           	-	ENDO_13	Sample source:H9c2 cells | Time:T10	RAW_FILE_NAME=ENDO_13.CDF
SUBJECT_SAMPLE_FACTORS           	-	ENDO_14	Sample source:H9c2 cells | Time:T10	RAW_FILE_NAME=ENDO_14.CDF
SUBJECT_SAMPLE_FACTORS           	-	ENDO_15	Sample source:H9c2 cells | Time:T10	RAW_FILE_NAME=ENDO_15.CDF
#COLLECTION
CO:COLLECTION_SUMMARY            	H9c2 cells are an established rat-derived cell line from embryonic heart tissue.
CO:COLLECTION_SUMMARY            	These immortalized myoblasts can be differentiated into a more cardiac-like
CO:COLLECTION_SUMMARY            	phenotype using agents like retinoic acid. Given this and the lack of knowledge
CO:COLLECTION_SUMMARY            	about changes in the metabolism of these cells during their differentiation
CO:COLLECTION_SUMMARY            	process, commercial immortalized cells were differentiated in medium containing
CO:COLLECTION_SUMMARY            	retinoic acid for different periods of time (3, 5, 7, and 10 days) and their
CO:COLLECTION_SUMMARY            	internal content was extracted in ice-cold methanol. The samples were stored at
CO:COLLECTION_SUMMARY            	-80°C until the derivatization and analysis stage by GC.
CO:SAMPLE_TYPE                   	H9c2 cells
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Preparation for Drying: 1. From each sample, remove 187 μL and place in a 10 mL
SP:SAMPLEPREP_SUMMARY            	falcon tube. Mix the content well using vortex. This mixture is the sample pool
SP:SAMPLEPREP_SUMMARY            	for preparing QCs. 2. Aliquot 100 μL of the pool into 14 eppendorf tubes of 1.5
SP:SAMPLEPREP_SUMMARY            	mL. 3. Aliquot 100 μL of the sample into a new 1.5 mL eppendorf tube. 4.
SP:SAMPLEPREP_SUMMARY            	Centrifuge the samples at 15,700 g for 20 minutes at 4°C. 5. Remove the
SP:SAMPLEPREP_SUMMARY            	supernatant and place in new 1.5 mL eppendorf tubes. Drying and Derivatization
SP:SAMPLEPREP_SUMMARY            	1. Place the eppendorf tubes to dry under vacuum in the SpeedVac using the
SP:SAMPLEPREP_SUMMARY            	alcoholic program for 1 hour. (This is an estimated time). 2. Methoxymation: a.
SP:SAMPLEPREP_SUMMARY            	Once dried, add 50 μL of MeOX solution (10 mg/mL) to each sample tube. Cap the
SP:SAMPLEPREP_SUMMARY            	tube immediately after adding the reagent. Note: perform this step in the fume
SP:SAMPLEPREP_SUMMARY            	hood. b. Mix for 30 seconds on vortex. c. Once all tubes are ready, store in
SP:SAMPLEPREP_SUMMARY            	darkness for 16 hours. 3. Silylation: a. Add 50 μL of BSTFA (with 1% TMS) to
SP:SAMPLEPREP_SUMMARY            	each sample tube. Cap the tube immediately after the reagent is added. b. Mix
SP:SAMPLEPREP_SUMMARY            	for 30 seconds on vortex. c. Place the tubes in the heating block at 70°C for 1
SP:SAMPLEPREP_SUMMARY            	hour. d. After this time, remove the tubes and let them cool for 30 minutes. e.
SP:SAMPLEPREP_SUMMARY            	Transfer the content of the eppendorf tube to the 200 μL insert (with spring)
SP:SAMPLEPREP_SUMMARY            	and complete the volume with 100 μL of methyl stearate standard solution (3
SP:SAMPLEPREP_SUMMARY            	ppm). Gently agitate on vortex.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 5975C
CH:COLUMN_NAME                   	Agilent HP5-MS (30m x 0.25mm, 0.25 um)
CH:SOLVENT_A                     	-
CH:SOLVENT_B                     	-
CH:FLOW_GRADIENT                 	-
CH:FLOW_RATE                     	1.5 mL/min
CH:COLUMN_TEMPERATURE            	60 ºC for 1 min (10 ºC/min) until reach 325 ºC
CH:INJECTION_TEMPERATURE         	300 ºC
CH:OVEN_TEMPERATURE              	60 ºC
CH:TRANSFERLINE_TEMPERATURE      	290 ºC
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:DETECTOR_TYPE                 	Triple-Axis Detector (TAD)
#MS
MS:INSTRUMENT_NAME               	Agilent 5975C
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	For data processing, the following softwares were used: - MSDial: used to apply
MS:MS_COMMENTS                   	the Agilent Fiehn GC-MS library was used for the identification of the
MS:MS_COMMENTS                   	metabolites. The m/z tolerance used was 0.5 Da - LOWESS Normalization Tool
MS:MS_COMMENTS                   	version 1.1: normalization by applying a smoothing algorithm to a scatterplot of
MS:MS_COMMENTS                   	quality control (QC) samples to model technical variation over batches -
MS:MS_COMMENTS                   	MetaboAnalyst: final adjustments and statistics.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Normalized Intensity (a.u.)
MS_METABOLITE_DATA_START
Samples	ENDO_01	ENDO_02	ENDO_03	ENDO_04	ENDO_05	ENDO_06	ENDO_07	ENDO_08	ENDO_09	ENDO_10	ENDO_11	ENDO_12	ENDO_13	ENDO_14	ENDO_15
Factors	Sample source:H9c2 cells | Time:T0	Sample source:H9c2 cells | Time:T0	Sample source:H9c2 cells | Time:T0	Sample source:H9c2 cells | Time:T03	Sample source:H9c2 cells | Time:T03	Sample source:H9c2 cells | Time:T03	Sample source:H9c2 cells | Time:T05	Sample source:H9c2 cells | Time:T05	Sample source:H9c2 cells | Time:T05	Sample source:H9c2 cells | Time:T07	Sample source:H9c2 cells | Time:T07	Sample source:H9c2 cells | Time:T07	Sample source:H9c2 cells | Time:T10	Sample source:H9c2 cells | Time:T10	Sample source:H9c2 cells | Time:T10
Benzoylformic acid	0.774215051	0.725635097	0.6650476	0.814845726	0.713731323	0.977237209	0.574000935	0.963385778	0.893929278	1.12895642	0.867384721	0.910285565	0.645830278	0.969599078	0.999444593
2-hydroxypyridine	1.031340859	1.239662409	0.966408829	1.084322107	0.957723674	1.042328798	0.941141484	1.098809651	1.038271478	1.064417035	1.055073216	1.079582303	1.08421682	0.940873562	1.259476041
Pyruvic acid	0.973215644	0.581684228	0.470392132	0.6435073	0.633630643	0.752668809	0.866911179	0.877809007	1.199089691	0.996658527	0.899140218	0.876369869	1.033230633	1.001191893	0.936416654
Thymol	1.638992041	1.286793085	1.124273706	0.724629561	1.22814729	0.949155681	0.863290736	1.074331127	0.867959331	0.764977069	1.049361407	0.694491181	0.817959187	0.969162297	1.019236244
L-(+) lactic acid	1.420082122	0.879075045	0.709098073	0.753839641	0.802905469	0.863328969	0.745052777	0.848472023	1.092916488	0.818478897	1.029453535	1.165470554	0.692913512	0.994013585	0.809611785
4-isopropylbenzoic acid	1.116646213	1.015884558	0.952205105	0.953260366	0.928961485	0.876192061	0.945253981	1.105275478	0.994768115	0.890756385	1.058379069	0.934197902	0.963122516	1.094959355	0.965100596
L-valine	1.667178833	1.218548007	1.082539908	0.562753364	0.584379572	0.686509926	0.855047807	0.822195534	0.926432077	0.48952104	0.657821923	0.607417994	0.719878978	0.881841458	0.712437641
L-alanine	0.972031672	0.613816256	0.849476295	0.23732548	0.07435143	0.421924416	0.614337644	0.681049671	0.762277427	0.081198048	0.362648114	0.361665981	0.446734566	1.176867801	0.798459141
3-methyl-2-oxobutanoic acid	1.043165956	0.748908295	0.607245097	0.870745445	0.860143368	0.91641845	0.766596465	0.79924354	0.977117584	0.95931891	0.940391949	0.806993765	0.962861921	1.005097255	0.926576034
1-methylhydantoin	0.813215611	0.929552646	0.788039113	0.843552685	0.758414457	0.954306199	1.242078038	1.181429804	0.890688909	0.841689499	1.009001532	0.770238637	0.767618492	1.053325881	0.746964243
Glycolic acid	1.373316471	1.502979339	1.622371376	1.405295082	1.380892335	2.18323257	0.914249684	0.953501507	0.858100985	1.269474168	0.691807608	0.926316226	1.197009647	0.953423588	0.642960135
Oxalic acid	0.642756677	0.629657378	0.61795733	0.803297279	0.703873905	0.861898723	0.498148648	0.868645248	0.931662227	1.19258237	0.732146802	0.835153485	0.414292696	0.892521763	0.815475032
3-hydroxypyridine	1.06941004	0.830724443	0.853616558	0.929262038	0.98732417	0.938171335	0.736553705	0.966878995	0.948708683	0.510049029	0.904965659	0.908794694	0.908029858	0.89546516	1.075211691
Malonic acid	1.064503823	0.693494086	0.608443945	0.611095122	0.570502665	0.684788806	0.602121263	0.606973933	0.766170113	0.59904355	0.753663874	0.89139969	0.8441015	0.961821094	0.855402487
2-ketoisocaproic acid	1.213928655	0.658121173	0.44423408	0.848307212	0.869805453	1.001083926	0.742356036	0.746355401	1.003047559	0.910491891	0.796309599	0.764774915	0.994434807	0.992305674	0.8747847
DL-isoleucine	1.703070304	1.241317873	1.142290527	0.522328065	0.492851805	0.646210523	0.822854486	0.832351244	0.936493073	0.461017607	0.656161646	0.600946228	0.655199584	0.85503084	0.684619895
Lactamide	0.845436923	0.804201275	0.881800399	0.769110861	0.749441755	0.78837573	0.91084018	1.107107883	1.051782014	0.510595589	0.925946445	0.935993003	0.813731579	0.887603489	0.989833149
Phosphoric acid	0.957337465	0.950895928	0.966038127	0.988188969	0.947972979	1.0013192	0.934496591	0.972626026	0.981867246	0.61913666	1.004943428	0.96389185	0.950440201	0.981509475	1.002047972
L-threonine	0.822915377	0.856681592	0.570994289	0.543772069	0.255153374	0.576455545	1.073660486	1.148390861	1.44880482	0.53422172	0.630737679	0.875614108	0.797300752	1.097869543	0.738404916
Glycine	1.971891114	1.609600293	2.173441281	0.694737366	0.52502141	0.807526078	0.723498939	0.866733111	1.229633749	0.542227697	0.511252688	0.659157269	0.735081934	0.540124873	1.101689243
Succinic acid	1.433632262	1.055047011	0.859365748	0.523676224	0.56614319	0.544842272	0.473465726	0.756935917	0.785189894	0.457100027	1.181252876	1.185864069	0.623045691	0.958953429	0.868190918
Aspartic acid	0.335213641	0.375576051	0.395871584	0.319709276	0.279517625	0.498372591	0.950439899	0.841739456	1.008165354	0.33271981	0.673779465	0.713036826	0.718754101	1.420986733	0.753718273
DL-threo-beta-hydroxyaspartic acid	1.104168692	0.763159877	0.8781184	0.453568189	0.355359579	0.514106015	0.534390276	0.688441685	1.014646928	0.584187728	0.444145958	0.648903776	0.200167884	0.69747187	0.595218741
D-malic acid	0.48707118	0.389104743	0.451897273	0.436222113	0.442999256	0.499529558	0.957858958	1.007380673	0.98847609	0.651459036	1.288271334	1.375698239	0.756695245	1.027214929	1.094670512
Beta-alanine	0.517683546	0.590512974	0.629789177	0.631081844	0.755206361	0.754848162	0.808627983	0.850868878	1.004991526	0.431381575	0.733830616	0.837721374	0.538000467	0.762330271	0.573478791
Pipecolic acid	1.767657554	1.274296954	1.48889994	0.585225492	0.700531179	0.689440707	0.746823037	0.928922012	1.018527815	0.581285991	0.770964479	0.747158257	0.630076542	0.892998012	0.91541755
L-glutamic acid	0.236315507	0.225325681	0.165627084	0.220123462	0.137398711	0.387175004	0.736190808	0.723593901	0.960270361	0.232603365	0.628394584	0.673128612	0.51007043	1.2406773	0.476473189
Phenylalanine	0.462922135	0.399373297	0.458695831	0.357391597	0.344224609	0.493661103	0.722078242	0.668180151	0.941045012	0.191620666	0.452784458	0.487871087	0.477270564	1.057869782	0.570641241
Alpha ketoglutaric acid	0.582660095	0.454561274	0.440155228	0.488707641	0.48552871	0.533045352	0.653641288	0.777796557	0.856926709	0.781420043	1.176919777	1.259865853	0.923830003	1.128600076	1.035901499
L-sorbose	1.172167611	0.859384122	1.085315602	0.599238892	0.533765708	0.701378877	0.696934378	0.748808889	0.695842723	0.60055713	0.986823335	1.168407978	1.268775037	1.266552464	1.517712619
Ribitol	0.825323631	0.651464857	0.655642269	0.311280408	0.383325561	0.335718751	0.39495574	0.39969449	0.432694939	0.65654936	1.258198421	1.277038095	2.009850911	2.001732793	2.065801287
Putrescine	0.369706733	0.270772273	0.382212935	1.019608826	0.804100504	1.230500323	0.76043943	0.850354591	1.552597778	0.677673635	0.524404481	0.964171186	1.339050203	0.981378073	1.992046638
Citric acid	0.613889426	0.183302062	0.096534701	0.331049922	0.100584593	0.425046965	0.357407305	0.44410278	1.400502775	0.757056888	0.502001504	0.933750978	0.510454433	0.989032874	0.826660416
D-threitol	0.68180723	0.585557176	0.66931403	1.212579091	1.155564823	1.395021261	0.884304868	0.839784439	0.909947072	0.406516962	0.68138414	0.821349953	0.976382694	1.088321663	1.061088999
Glucoheptonic acid	0.712117472	0.602292842	0.622357365	1.248801809	1.192668884	1.418039191	0.99098838	0.952936983	0.905081504	0.387326615	0.79297976	0.83878065	1.013548917	1.236029593	1.243809148
Talose	1.707952301	0.838682461	0.632001495	0.506712344	0.630028547	0.57861697	0.700502233	0.81287618	1.163784838	0.888681316	0.581942468	0.691677614	0.715293445	0.793723861	0.714006414
Tagatose	4.643206133	2.555411472	1.787278339	0.385649329	0.383840603	0.383480398	0.399435237	0.427649891	0.603736569	0.50924166	0.38238019	0.417317654	0.387087882	0.379642797	0.303426756
Fructose	4.512334028	2.438080315	1.784684325	0.349551686	0.367719473	0.436557787	0.37087784	0.446895982	0.590713434	0.495592896	0.348740257	0.372015114	0.325474706	0.399706081	0.35646171
D-lyxose	4.309769633	0.527076003	2.454299163	0.428691229	0.478873881	0.61049837	0.270250849	0.642863168	0.28674697	0.539462581	0.343960719	0.326454957	0.337472914	0.387222613	0.347620025
Threose	9.317157326	0.927746741	3.68060938	0.489303517	0.562289445	0.228866099	0.622126037	0.806976936	0.68750843	0.988285155	0.703200436	0.928699974	0.774944245	0.736079245	0.821885577
D-glucose	1.735854805	0.97539519	0.575357631	0.570986858	0.573462294	0.586732905	0.662209965	0.705770606	1.117602125	1.088914661	0.655029853	0.731079441	0.862274176	0.809320553	0.695188612
D-allose	0.176906746	0.391568542	0.220063278	0.20146291	0.241429774	0.116659121	0.376964077	0.449806554	1.065769127	0.374776601	0.196008614	0.297743029	0.036513575	1.124744912	0.620084299
D-(+)-altrose	1.998570121	0.969770915	0.534058742	0.512957727	0.521793507	0.539070053	0.617855045	0.663517776	1.138134805	1.116407075	0.631964999	0.69461051	0.834986041	0.782903084	0.650992878
D-sorbitol	2.671061512	1.807209555	1.888357993	0.520723596	0.435548465	0.604813997	0.644705249	0.713069689	0.76781026	0.39956285	0.542789684	0.463020872	0.507643999	0.803180264	0.563122176
Methyl-beta-D-galactopyranoside	0.7396634	0.623921404	0.244515054	0.156578294	0.107581988	0.532130802	1.779799366	0.241661837	0.304501685	0.483211251	0.738167263	0.191943455	0.913198789	0.47980135	0.325980243
Palmitic acid	0.349960973	0.319419069	0.599773468	0.359495185	0.670008273	0.705684054	0.878952335	1.292325863	0.997910254	0.156440113	0.490934214	0.552167352	0.334085544	0.770353357	0.986740736
Allo-inositol	3.410661611	3.004083967	3.43696856	0.220697353	0.231819229	0.240594177	0.3651603	0.433931034	0.456661985	0.176949365	0.248403933	0.275086468	0.246461095	0.285234596	0.312412163
Stearic acid	0.328211533	0.375057837	0.602299182	0.375952242	0.576592542	0.658998512	0.912026887	1.118935446	0.950425635	0.239685837	0.450440449	0.488845588	0.395786753	0.881244781	0.961111915
Tetratriacontane	0.905908039	0.930259827	1.001315909	0.910222314	0.994916983	0.946784367	0.937111	1.092386515	1.013874553	0.863738055	0.935911524	0.897570079	0.849050681	1.037911226	0.99902479
Dioctylphthalate	0.997282656	0.897786651	1.062624044	0.73875893	0.771761232	0.827999865	0.908792139	0.959778171	1.01537703	0.469190365	0.780898791	0.956047606	0.676799922	0.895667699	0.755995793
Cholesterol	1.339767565	0.701068099	0.943115307	0.554409965	0.700152437	0.525514788	0.938531214	0.687215934	0.634981996	0.112942818	0.438955117	0.509660005	0.451217821	1.184476016	0.316797627
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	HMDB	PubChem	KEGG
Benzoylformic acid	HMDB0001587	11915	C02137
2-hydroxypyridine	HMDB0013751	8871	C02502
Pyruvic acid	HMDB0000243	1060	C00022
Thymol	HMDB0001878	6989	C09908
L-(+) lactic acid	HMDB0000190	107689	C00186
4-isopropylbenzoic acid	HMDB0035268	10820	C06578
L-valine	HMDB0000883	6287	C00183
L-alanine	HMDB0000161	5950	C00041
3-methyl-2-oxobutanoic acid	HMDB0000019	49	C00141
1-methylhydantoin	HMDB0003646	69217	C02565
Glycolic acid	HMDB0000115	757	C03547
Oxalic acid	HMDB0002329	971	C00209
3-hydroxypyridine	HMDB0013188	13401	C18620
Malonic acid	HMDB0000691	867	C00383
2-ketoisocaproic acid	HMDB0000695	70	C00233
DL-isoleucine	HMDB0000172	NA	C00407
Lactamide	NA	NA	NA
Phosphoric acid	HMDB0001429	1004	C00009
L-threonine	HMDB0000167	6288	C00188
Glycine	HMDB0000123	750	C00037
Succinic acid	HMDB0000254	1110	C00042
Aspartic acid	HMDB0000191	5960	C00049
DL-threo-beta-hydroxyaspartic acid	NA	NA	NA
D-malic acid	HMDB0031518	92824	C00497
Beta-alanine	HMDB0000056	239	C00099
Pipecolic acid	HMDB0000070	849	C00408
L-glutamic acid	HMDB0000148	33032	C00025
Phenylalanine	HMDB0000159	6140	C00079
Alpha ketoglutaric acid	HMDB0000208	51	C00026
L-sorbose	HMDB0001266	441484	C00247
Ribitol	HMDB0000508	NA	C00474
Putrescine	HMDB0001414	1045	C00134
Citric acid	HMDB0000094	311	C00158
D-threitol	HMDB0004136	169019	C16884
Glucoheptonic acid	NA	NA	NA
Talose	NA	NA	NA
Tagatose	HMDB0003418	14408225	C00795
Fructose	HMDB0000660	439709	C00095
D-lyxose	NA	NA	C00476
Threose	HMDB0002649	439574	C01796
D-glucose	HMDB0000122	5793	C00031
D-allose	HMDB0001151	12285879	C01487
D-(+)-altrose	NA	NA	NA
D-sorbitol	HMDB0000247	5780	C00794
Methyl-beta-D-galactopyranoside	HMDB0029965	NA	NA
Palmitic acid	HMDB0000220	985	C00249
Allo-inositol	HMDB0006088	NA	C06153
Stearic acid	HMDB0000827	5281	C01530
Tetratriacontane	NA	NA	NA
Dioctylphthalate	NA	NA	NA
Cholesterol	HMDB0000067	5997	C00187
METABOLITES_END
#END