#METABOLOMICS WORKBENCH c_pineyro_20200117_064634 DATATRACK_ID:1899 STUDY_ID:ST001306 ANALYSIS_ID:AN002175 PROJECT_ID:PR000887
VERSION             	1
CREATED_ON             	January 24, 2020, 11:21 am
#PROJECT
PR:PROJECT_TITLE                 	Biomolecular analyses of hypospadias according to severity
PR:PROJECT_SUMMARY               	Hypospadias, characterized by the displacement of the opening of the urethra at
PR:PROJECT_SUMMARY               	any point in the medial-ventral side of the penis, is classified upon severity
PR:PROJECT_SUMMARY               	as mild (Type I) and severe (Type II and Type III) hypospadias. Hypospadias’
PR:PROJECT_SUMMARY               	etiology is idiopathic in the majority of cases, and underlying causes seem of
PR:PROJECT_SUMMARY               	multifactorial origin. Studies regarding genetic variants support this notion.
PR:PROJECT_SUMMARY               	It is unknown whether downstream gene products fit this profile. This study
PR:PROJECT_SUMMARY               	evaluated the metabolome of hypospadias by using the emerging technology of
PR:PROJECT_SUMMARY               	metabolomics in the search for distinct cellular processes associated with
PR:PROJECT_SUMMARY               	hypospadias’ etiology according to the severity of this congenital urogenital
PR:PROJECT_SUMMARY               	condition. Foreskin samples were collected during urethroplasty from boys with
PR:PROJECT_SUMMARY               	Type I, II, and III hypospadias or undergoing elective circumcision (N=28)
PR:PROJECT_SUMMARY               	between 5 to 28 months of age. Samples were processed and submitted to gas
PR:PROJECT_SUMMARY               	chromatography-mass spectrometry (GC/MS). MetaboloAnalyst
PR:PROJECT_SUMMARY               	(http://www.metaboanalyst.ca/) online platform was used for bioinformatic
PR:PROJECT_SUMMARY               	analyses. The metabolome of Type II and Type III hypospadias patients differs
PR:PROJECT_SUMMARY               	from the metabolome of Type I hypospadias and control patients. Thirty-five
PR:PROJECT_SUMMARY               	metabolites were identified by GC/MS. Of those, 14 metabolites, amino acids,
PR:PROJECT_SUMMARY               	were found in significantly low concentrations in Type II and Type III
PR:PROJECT_SUMMARY               	hypospadias in comparison to Type I hypospadias and controls. Amino acids
PR:PROJECT_SUMMARY               	comprised asparagine, aspartate, glutamate, glycine, histidine, isoleucine,
PR:PROJECT_SUMMARY               	leucine, lysine, methionine, phenylalanine, proline, serine, threonine, and
PR:PROJECT_SUMMARY               	tyrosine. The difference observed in the metabolome between severe and mild
PR:PROJECT_SUMMARY               	hypospadias supports previous research work of plausible severity-dependent
PR:PROJECT_SUMMARY               	etiologies for hypospadias. The observed downregulation of specific amino acids
PR:PROJECT_SUMMARY               	in severe hypospadias provides alternative routes for future research aiming to
PR:PROJECT_SUMMARY               	identify disrupted networks and pathways while considering the severity of
PR:PROJECT_SUMMARY               	hypospadias.
PR:INSTITUTE                     	University of Puerto Rico, Medical Sciences Campus
PR:DEPARTMENT                    	Anatomy & Neurobiology
PR:LAST_NAME                     	Piñeyro-Ruiz
PR:FIRST_NAME                    	Coriness
PR:ADDRESS                       	University of Puerto Rico, Medical Sciences Campus, Department of Anatomy &
PR:ADDRESS                       	Neurobiology, Main Building, 5th Floor, Room A-521 PO BOX 365067 San Juan, PR
PR:ADDRESS                       	00936-5067
PR:EMAIL                         	coriness.pineyro@upr.edu
PR:PHONE                         	7877582525 ext. 1506
PR:FUNDING_SOURCE                	MBRS-RISE (R25GM061838); CCRHD-NIMHD RCMI (U54M007600); NIGMS-INBRE-PR NIH
PR:FUNDING_SOURCE                	(5P20GM103475-16); NIMHD & NIAID (2U54MD007587)
#STUDY
ST:STUDY_TITLE                   	Biomolecular analyses of hypospadias according to severity
ST:STUDY_SUMMARY                 	Hypospadias, characterized by the displacement of the opening of the urethra at
ST:STUDY_SUMMARY                 	any point in the medial-ventral side of the penis, is classified upon severity
ST:STUDY_SUMMARY                 	as mild (Type I) and severe (Type II and Type III) hypospadias. Hypospadias’
ST:STUDY_SUMMARY                 	etiology is idiopathic in the majority of cases, and underlying causes seem of
ST:STUDY_SUMMARY                 	multifactorial origin. Studies regarding genetic variants support this notion.
ST:STUDY_SUMMARY                 	It is unknown whether downstream gene products fit this profile. This study
ST:STUDY_SUMMARY                 	evaluated the metabolome of hypospadias by using the emerging technology of
ST:STUDY_SUMMARY                 	metabolomics in the search for distinct cellular processes associated with
ST:STUDY_SUMMARY                 	hypospadias’ etiology according to the severity of this congenital urogenital
ST:STUDY_SUMMARY                 	condition. Foreskin samples were collected during urethroplasty from boys with
ST:STUDY_SUMMARY                 	Type I, II, and III hypospadias or undergoing elective circumcision (N=28)
ST:STUDY_SUMMARY                 	between 5 to 28 months of age. Samples were processed and submitted to gas
ST:STUDY_SUMMARY                 	chromatography-mass spectrometry (GC/MS). MetaboloAnalyst
ST:STUDY_SUMMARY                 	(http://www.metaboanalyst.ca/) online platform was used for bioinformatic
ST:STUDY_SUMMARY                 	analyses. The metabolome of Type II and Type III hypospadias patients differs
ST:STUDY_SUMMARY                 	from the metabolome of Type I hypospadias and control patients. Thirty-five
ST:STUDY_SUMMARY                 	metabolites were identified by GC/MS. Of those, 14 metabolites, amino acids,
ST:STUDY_SUMMARY                 	were found in significantly low concentrations in Type II and Type III
ST:STUDY_SUMMARY                 	hypospadias in comparison to Type I hypospadias and controls. Amino acids
ST:STUDY_SUMMARY                 	comprised asparagine, aspartate, glutamate, glycine, histidine, isoleucine,
ST:STUDY_SUMMARY                 	leucine, lysine, methionine, phenylalanine, proline, serine, threonine, and
ST:STUDY_SUMMARY                 	tyrosine. The difference observed in the metabolome between severe and mild
ST:STUDY_SUMMARY                 	hypospadias supports previous research work of plausible severity-dependent
ST:STUDY_SUMMARY                 	etiologies for hypospadias. The observed downregulation of specific amino acids
ST:STUDY_SUMMARY                 	in severe hypospadias provides alternative routes for future research aiming to
ST:STUDY_SUMMARY                 	identify disrupted networks and pathways while considering the severity of
ST:STUDY_SUMMARY                 	hypospadias.
ST:INSTITUTE                     	University of Puerto Rico, Medical Sciences Campus
ST:DEPARTMENT                    	Anatomy & Neurobiology
ST:LAST_NAME                     	Piñeyro-Ruiz
ST:FIRST_NAME                    	Coriness
ST:ADDRESS                       	University of Puerto Rico, Medical Sciences Campus, Department of Anatomy &
ST:ADDRESS                       	Neurobiology, Main Building, 5th Floor, Room A-521 PO BOX 365067 San Juan, PR
ST:ADDRESS                       	00936-5067
ST:EMAIL                         	coriness.pineyro@upr.edu
ST:PHONE                         	7877582525
ST:NUM_GROUPS                    	4
ST:TOTAL_SUBJECTS                	28
ST:NUM_MALES                     	28
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	5-28 months
SU:GENDER                        	Male
SU:HUMAN_ETHNICITY               	Hispanic
SU:HUMAN_INCLUSION_CRITERIA      	(1) boys diagnosed with hypospadias with no comorbidities; (2) children
SU:HUMAN_INCLUSION_CRITERIA      	undergoing elective circumcision without a clinical diagnosis; (3) age must be
SU:HUMAN_INCLUSION_CRITERIA      	between 0 to 28 months; (4) parents' authorization and sign inform consent
SU:HUMAN_EXCLUSION_CRITERIA      	(1) being unable to understand spoken and written language in Spanish; (2) not
SU:HUMAN_EXCLUSION_CRITERIA      	being willing to provide authorization for collection of tissue sample during
SU:HUMAN_EXCLUSION_CRITERIA      	the surgical repair of hypospadias and circumcision procedure
#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           	-	H8-C	Condition:Control	Age=13; RAW_FILE_NAME=H-008_UNK-0003_4302019_3
SUBJECT_SAMPLE_FACTORS           	-	H15-C	Condition:Control	Age=28; RAW_FILE_NAME=H-015_UNK-0006_4302019_6
SUBJECT_SAMPLE_FACTORS           	-	H21-C	Condition:Control	Age=24; RAW_FILE_NAME=H-021_UNK-0009_4302019_9
SUBJECT_SAMPLE_FACTORS           	-	H22-C	Condition:Control	Age=28; RAW_FILE_NAME=H-022_UNK-0010_4302019_10
SUBJECT_SAMPLE_FACTORS           	-	H27-C	Condition:Control	Age=13; RAW_FILE_NAME=H-027_UNK-0014_4302019_14
SUBJECT_SAMPLE_FACTORS           	-	H28-C	Condition:Control	Age=7; RAW_FILE_NAME=H-028_UNK-0015_4302019_15
SUBJECT_SAMPLE_FACTORS           	-	H29-C	Condition:Control	Age=7; RAW_FILE_NAME=H-029_UNK-0016_4302019_16
SUBJECT_SAMPLE_FACTORS           	-	H42-C	Condition:Control	Age=28; RAW_FILE_NAME=H-042_UNK-0028_4302019_28
SUBJECT_SAMPLE_FACTORS           	-	H3-I	Condition:Type I	Age=22; RAW_FILE_NAME=H-003_UNK-0002_4302019_2
SUBJECT_SAMPLE_FACTORS           	-	H12-I	Condition:Type I	Age=6; RAW_FILE_NAME=H-012_UNK-0004_4302019_4
SUBJECT_SAMPLE_FACTORS           	-	H20-I	Condition:Type I	Age=6; RAW_FILE_NAME=H-020_UNK-0008_4302019_8
SUBJECT_SAMPLE_FACTORS           	-	H23-I	Condition:Type I	Age=6; RAW_FILE_NAME=H-023_UNK-0011_4302019_11
SUBJECT_SAMPLE_FACTORS           	-	H26-I	Condition:Type I	Age=5; RAW_FILE_NAME=H-026_UNK-0013_4302019_13
SUBJECT_SAMPLE_FACTORS           	-	H32-I	Condition:Type I	Age=23; RAW_FILE_NAME=H-032_UNK-0019_4302019_19
SUBJECT_SAMPLE_FACTORS           	-	H40-I	Condition:Type I	Age=14; RAW_FILE_NAME=H-040_UNK-0026_4302019_26
SUBJECT_SAMPLE_FACTORS           	-	H24-II	Condition:Type II	Age=6; RAW_FILE_NAME=H-024_UNK-0012_4302019_12
SUBJECT_SAMPLE_FACTORS           	-	H30-II	Condition:Type II	Age=6; RAW_FILE_NAME=H-030_UNK-0017_4302019_17
SUBJECT_SAMPLE_FACTORS           	-	H31-II	Condition:Type II	Age=5; RAW_FILE_NAME=H-031_UNK-0018_4302019_18
SUBJECT_SAMPLE_FACTORS           	-	H33-II	Condition:Type II	Age=6; RAW_FILE_NAME=H-033_UNK-0020_4302019_20
SUBJECT_SAMPLE_FACTORS           	-	H35-II	Condition:Type II	Age=10; RAW_FILE_NAME=H-035_UNK-0021_4302019_21
SUBJECT_SAMPLE_FACTORS           	-	H36-II	Condition:Type II	Age=9; RAW_FILE_NAME=H-036_UNK-0022_4302019_22
SUBJECT_SAMPLE_FACTORS           	-	H43-II	Condition:Type II	Age=5; RAW_FILE_NAME=H-043_UNK-0029_4302019_29
SUBJECT_SAMPLE_FACTORS           	-	H14-III	Condition:Type III	Age=7; RAW_FILE_NAME=H-014_UNK-0005_4302019_5
SUBJECT_SAMPLE_FACTORS           	-	H37-III	Condition:Type III	Age=5; RAW_FILE_NAME=H-037_UNK-0023_4302019_23
SUBJECT_SAMPLE_FACTORS           	-	H38-III	Condition:Type III	Age=5; RAW_FILE_NAME=H-038_UNK-0024_4302019_24
SUBJECT_SAMPLE_FACTORS           	-	H39-III	Condition:Type III	Age=6; RAW_FILE_NAME=H-039_UNK-0025_4302019_25
SUBJECT_SAMPLE_FACTORS           	-	H41-III	Condition:Type III	Age=7; RAW_FILE_NAME=H-041_UNK-0027_4302019_27
SUBJECT_SAMPLE_FACTORS           	-	H44-III	Condition:Type III	Age=5; RAW_FILE_NAME=H-044_UNK-0030_4302019_30
#COLLECTION
CO:COLLECTION_SUMMARY            	Foreskin samples were collected from children undergoing urethroplasty and boys
CO:COLLECTION_SUMMARY            	scheduled for elective circumcision at the University District Hospital, San
CO:COLLECTION_SUMMARY            	Juan, Puerto Rico, and HIMA San Pablo Hospital, Caguas, Puerto Rico. Samples
CO:COLLECTION_SUMMARY            	were immediately frozen in dry ice and stored at -80 °C.
CO:SAMPLE_TYPE                   	Foreskin
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Foreskin samples are cut into small pieces with a scalpel (new) on ice. Weight
SP:SAMPLEPREP_SUMMARY            	50 mg of the foreskin for each sample in 1.5 mL Eppendorf tubes. Sample
SP:SAMPLEPREP_SUMMARY            	homogenization and extraction of metabolites is perform adding 1 ml of
SP:SAMPLEPREP_SUMMARY            	chloroform/MeOH/H2O (2:5:2) to each sample. Samples are sonicated using a
SP:SAMPLEPREP_SUMMARY            	polytron for 15 seconds (3X) in a beaker with ice. Shake samples for 15 minutes
SP:SAMPLEPREP_SUMMARY            	in a nutating vortex and centrifuge at 13000 rpm for 10 minutes at 4°C. The
SP:SAMPLEPREP_SUMMARY            	supernatant is collected and transferred into 1.5 glass vials for drying. For
SP:SAMPLEPREP_SUMMARY            	evaporation, use plastic caps with hole caps. Make a little hole in the center
SP:SAMPLEPREP_SUMMARY            	for evaporation to take place. Evaporate samples in SpeedVac until samples are
SP:SAMPLEPREP_SUMMARY            	completely dried.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Shimadzu GCMS-QP2010 ultra
CH:COLUMN_NAME                   	Shimadzu SH-Rxi-5ms (30 x 0.25 x 0.25)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	PRINBRE Metabolomics Research Core
#MS
MS:INSTRUMENT_NAME               	Shimadzu QP2010 Ultra
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	Unspecified
MS:MS_COMMENTS                   	Data was processed using GCMS Labsolution data analysis software (Shimadzu)
MS:MS_COMMENTS                   	equipped with NIST14/2014/EPA/NIH database.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	millimolar
MS_METABOLITE_DATA_START
Samples	H8-C	H15-C	H21-C	H22-C	H27-C	H28-C	H29-C	H42-C	H3-I	H12-I	H20-I	H23-I	H26-I	H32-I	H40-I	H24-II	H30-II	H31-II	H33-II	H35-II	H36-II	H43-II	H14-III	H37-III	H38-III	H39-III	H41-III	H44-III
Factors	Condition:Control	Condition:Control	Condition:Control	Condition:Control	Condition:Control	Condition:Control	Condition:Control	Condition:Control	Condition:Type I	Condition:Type I	Condition:Type I	Condition:Type I	Condition:Type I	Condition:Type I	Condition:Type I	Condition:Type II	Condition:Type II	Condition:Type II	Condition:Type II	Condition:Type II	Condition:Type II	Condition:Type II	Condition:Type III	Condition:Type III	Condition:Type III	Condition:Type III	Condition:Type III	Condition:Type III
Cholesta-3,5-diene	0.027851466	0.008045074	0.018329704	0.010423374	0.036694313	0.065092765	0.046986126	0.014450425	0.071095752	0.033363514	0.041190376	0.057586602	0.054415544	0.046380142	0.01689086	0.036616987	0.03860037	0.021985925	0.040429657		0.012109304	0.0148056	0.022398031	0.029403924	0.019901254	0.025998823	0.027858661	0.020937123
Cholesterol	5.979689167	1.69614905	3.10635413	5.860631966	5.438127339	5.188912319	6.340454997	4.489258483	4.230567633	5.892264115	4.719577343	6.753515223	4.447240286	6.767846193	5.710485091	5.324835536	7.119982399	4.546098644	6.215396535	5.548858512	4.998756382	4.122927197	5.419725891	6.084313584	5.440926601	4.715725424	8.206192758	5.092611433
Aspartic acid	0.750303763	0.298810711	0.513625426	0.876113704	0.610435845	1.169946492	0.842798298	0.398460879	0.744632458	0.867949833	0.595926481	0.769393925	0.652507583	0.814145423	0.391198547	0.377774475	0.48163322	0.273908229	0.538969816	0.521213215	0.482909172	0.390002948	0.331714338	0.203141288	0.30286983	0.210719988	0.467520038	0.404863956
Alanine	0.360538342	0.12982657	0.246890808	0.30038861	0.362424428	0.501347457	0.354126524	0.197073269	0.332126362	0.463940529	0.419733081	0.490399506	0.348088678	0.345137984	0.222260273	0.2799757	0.372470553	0.204834751	0.367433746	0.323963633	0.26346361	0.226684736	0.30753796	0.205398159	0.210379121	0.169108315	0.276051046	0.175947006
Glycine	0.834550353	0.447687248	0.630851199	1.036448877	0.942907266	1.336502356	0.995874767	0.49349215	1.130062034	1.214335253	1.013687351	1.020400735	0.82639364	0.98376433	0.44389631	0.623557338	0.739520072	0.401525777	0.861433391	0.879038315	0.702436666	0.609511663	0.590140263	0.459490933	0.476185331	0.442126127	0.585766928	0.457693858
beta-Alanine	0.034121022	0.020664467	0.026010973	0.042474031		0.02217797	0.023314254	0.023794556	0.019548422		0.028483786		0.029977512	0.046015756	0.026171688	0.032863579	0.021079005	0.022160397	0.029075532	0.030663674	0.029928288	0.023684931	0.030175642	0.01427031	0.022770122	0.023851113	0.02835259	0.025614219
Valine	0.460652723	0.20994865	0.351840986	0.470734109	0.556433391	0.693405756	0.442000768	0.267536829	0.691888933	0.569013558	0.508769447	0.485835858	0.496748058	0.437917246	0.305832611	0.329757155	0.41410928	0.256753002	0.343958308	0.327524284	0.299853532	0.28687774	0.352597338	0.248786022	0.195094987	10.65776233	0.253538448	0.201905786
Leucine	0.358614721	0.179420248	0.303238766	0.444170143	0.552801404	0.651282401	0.396212923	0.244775793	0.652691439	0.518217974	0.46193309	0.442299601	0.446490061	0.41810452	0.293898387	0.316342138	0.362737079	0.240720915	0.313032786	0.26559	0.202886396	0.193389512	0.370984371	0.180351471	0.146454259	0.151595945	0.193209219	0.143224718
Isoleucine	0.129622132	0.063601712	0.119486266	0.147529251	0.2056864	0.265345238	0.143842038	0.074613124	0.286051575	0.207254586	0.175518304	0.160841111	0.164669109	0.161790731	0.095013336	0.100540192	0.120322202	0.078207874	0.113907617	0.102782804	0.075103759	0.071443297	0.119420863	0.057427852		0.05870894	0.058309814	0.046569696
Proline	0.118651595	0.038888845	0.074274496	0.083382647	0.103383783	0.197830066	0.09356888	0.027453727	0.152358057	0.170919224	0.155823407	0.098355999	0.109519331	0.094070738	0.051235888	0.039460895	0.05671502	0.042557864	0.070520324	0.065050903	0.042968212		0.098253922	0.03147622	0.027552095		0.055696411	0.022836676
Methionine	0.196011528	0.107427736	0.098394923	0.172886054	0.173174774	0.225328144	0.146890685	0.064234616	0.324510877	0.222042802	0.16686855	0.158730197	0.143274572	0.118222796	0.082662345	0.136343214	0.125355979	0.074740877	0.117258897	0.083518335	0.058438555	0.037647945	0.132100715	0.059570778	0.049123813	0.030494197	0.065740718	0.028922836
Serine	1.456795278	0.735626875	1.506574416	2.176565667	1.851113738	2.861744546	2.124183395	1.079458424	1.771885064	2.436810931	2.190883994	2.554840047	1.725119425	2.368784546	0.8649814	1.268592189	1.592522009	0.914979087	1.655085173	2.060019882	1.714029036	1.20869271	1.088671844	0.792071836	1.066237584	0.688850337	1.280033924	1.003178481
Threonine	0.221741131	0.063009474	0.161011676	0.207930513	0.295212991	0.363405927	0.286118486	0.157868987	0.249180984	0.369555946	0.292162737	0.396424478	0.300354827	0.313836404	0.15874802	0.214913952	0.348434028	0.128631424	0.266058502	0.269204768	0.185868275	0.144723679	0.19409655	0.122126756	0.16194931	0.124928038	0.19886706	0.119441901
Phenylalanine	0.274538181	0.125946572	0.229331782	0.388254899	0.401536296	0.49403104	0.306181455	0.207388528	0.487209707	0.393231583	0.362319479	0.356668276	0.383392271	0.330528286	0.238241012	0.256105552	0.299081331	0.205476772	0.288956957	0.230149929	0.157166319	0.162574343	0.273952176	0.149927904	0.137741351	0.141618914	0.174094331	0.111085655
Glutamic acid	1.261858465	0.574570677	0.928239179	1.255368116	1.203695059	1.504695557	1.327969519	0.735599554	1.140716225	1.22135115	1.23058437	1.309027002	1.141500792	1.331499588	0.666448718	0.765562179	1.083971368	0.612993867	0.97267408	0.872725359	0.795224459	0.736360608	0.830021886	0.608898459	0.744089128	0.719713208	0.841131369	0.688937547
Asparagine	0.084443311	0.062925762	0.137839044	0.185672081	0.198327656	0.300964806	0.207568911	0.086676723	0.260277012	0.281540623	0.231814407	0.241131869	0.171548495	0.189953395	0.092106066	0.12526533	0.155420811	0.08787156	0.168887994	0.144375495	0.137878542	0.119045389	0.137198559	0.075777823	0.09127307	0.085102307	0.09666244	0.077235422
Lysine	0.444668313	0.18052277	0.332877486	0.475187941	0.707478262	0.666908129	0.50486124	0.235423892	0.887904034	0.870771785	0.737635242	0.653558675	0.630365156	0.467518128	0.251404199	0.455999839	0.612137992	0.27535147	0.515209289	0.28700747	0.217117229	0.201969987	0.471996423	0.221580321	0.231642281	0.238879961	0.247821061	0.139280446
Glutamine	0.412229352	0.076042541	0.258660096	0.323996664	0.361151828	0.457078944	0.401378679	0.220716759	0.295874246	0.390879454	0.348636735	0.497335169	0.338349692	0.340356621	0.255819245	0.293651487	0.326997415	0.196899687	0.390422341	0.272319861	0.320725596	0.230748281	0.308548343	0.236722899	0.197485551	0.218876069	0.308064198	0.239544805
Histidine	0.196089571	0.106492573	0.240207425	0.466675806	0.272943289	0.506655932	0.29478424	0.123158452	0.249062027	0.360043	0.385826237	0.45130162	0.222414073	0.384644708	0.096215024	0.167816282	0.183013545	0.102119922	0.24826512	0.345001039	0.277861018	0.181095449	0.130054711	0.092838286	0.145680839	0.111892503	0.076943925	0.123500449
Tyrosine	0.491740683	0.189493301	0.33091557	0.554670973	0.545492328	0.702368476	0.485416358	0.29273537	0.584191726	0.614287313	0.486135214	0.581839646	0.529793688	0.528859842	0.365552159	0.469711752	0.423131671	0.315751169	0.447157324	0.3138064	0.367797575	0.302701647	0.368413093	0.264670082	0.29402441	0.218067962	0.303402873	0.249822906
Tryptophan	0.058250546	0.054875802	0.066900616	0.097880485	0.085429893	0.10885368	0.069593327	0.0502575	0.080564248	0.074954315	0.081349313	0.091959545	0.06996635	0.082922635	0.054771499	0.369962173	0.072581166	0.033104248	0.038668185	0.073929671	0.065090947	0.496714072	0.055494365	0.044607077	0.041927766	0.071721048	0.053273734	0.047803467
Palmitic acid	0.560607704	0.356632782	0.246560575	0.307806096	0.488147322	0.338640846	0.450125647	0.465013187	0.756076099	0.560261783	0.363295203	0.499934276	0.350333763	0.443229617	0.389302037	0.488794854	0.622026782	0.533907642	0.426411363	0.416256041	0.427197523	0.550809884	0.359237013	0.529994764	0.307125803	0.384478266	0.572324747	0.330115191
Oleic acid	0.682914295	0.178857782	0.242356719	0.352455641	0.407516921	0.55804341	0.379472494	0.26811361	0.666629294	0.464233839	0.29982442	0.410885955	0.384626961	0.353608875	0.308631097	0.437286883	0.489891034	0.482300092	0.373119298	0.271729992	0.66106739	0.632260959	0.387661176	0.399889071	0.353338621	0.253965353	0.498102536	0.27936332
Stearic acid	0.482289854	0.281742925	0.299089002	0.351900813	0.547999242	0.384958791	0.52928322	0.42621508	0.613839692	0.57182337	0.412928136	0.545338426	0.425139393	0.5004543	0.378942071	0.490561898	0.587647761	0.402532662	0.493378154	0.436841089	0.418035726	0.370289036	0.557952745	0.547526507	0.396032551	0.386744865	0.463145987	0.318774734
Behenic acid	0.020647621	0.04013143	0.011029454	0.0338064	0.012366109	0.126671244	0.122557196	0.013930151	0.017140212	0.028497973	0.076473518	0.034258141	0.121206086	0.028253378	0.022077251	0.048683511	0.078983137	0.01522088	0.038253192	0.021677506	0.029432128	0.023226576	0.024033288	0.018651005	0.025423911	0.01222355	0.038261795	0.020795074
Methylmalonic acid	0.11237479	0.033151289	0.090192505	0.206624485	0.14354429	0.183413726	0.055744342	0.114700489			0.084570972	0.307221533	0.182113202	0.220270467	0.176545781	0.171101596	0.173004175	0.138084451	0.091394379	0.135326399	0.058901462	0.101740548	0.149530761	0.133489869	0.113667253	0.168404966	0.084069911	0.156473454
Citric acid	0.395274049	0.05401028	0.196110074		0.18356296	0.205480559	0.294298811	0.174272752	0.188203428		0.184886706	0.2957045	0.084643532	0.257554939	0.092232529		0.242899345	0.182639871	0.343763546	0.300448112	0.329909328	0.230976412	0.109738439	0.337729807	0.252529278	0.547767062	0.525653257	0.42583086
Lactic acid	5.190050388	1.714560656	1.520114763	2.873683965	2.429123101	3.855711386	3.153983779	1.293684273	2.102729502	3.225425057	3.283694073	3.182790805	2.763679701	3.64241889	2.787956246	2.926153494	3.170959792	2.80457786	4.08099028	2.685714809	2.51990199	2.55823418	4.10685296	4.443994202	2.486604307	3.39839713	4.426144866	2.573910183
3-Hydroxybutyric acid	0.058541868	0.01176488	0.082439577	0.042393295	0.267718777	0.165108569	0.200826683	0.076201142	0.740780746	0.05029251	0.182424606	0.183457013	0.01742329	0.182168804	0.061313568	0.049921776	0.047697796	0.086977524	0.088706288	0.226266591	0.253621404	0.183213686	0.160182384	0.566074793	0.022511228	0.028584425	0.773879459	0.408142515
2-Hydroxybutyric acid	0.058541868	0.020449291	0.016526412	0.027577472	0.026995642	0.024516135	0.02698059	0.076201142	0.050535718	0.024525254	0.024451154	0.02881784	0.026481038	0.028361609	0.026648814	0.025164202	0.031471498	0.01990736	0.023556839	0.023803171	0.025298053	0.01980042	0.03117734	0.02942445	0.022550937	0.031937124	0.031064338	0.028596906
Malic acid	0.429157896	0.235978172	0.206910928	0.310957363	0.436056825	0.70441739	0.563640328	0.124546496	0.331267348	0.610698911	0.647266808	0.383277406	0.365663598	0.353111025	0.183003247	0.305868907	0.315140708	0.206858507	0.44227504	0.272267826	0.249886444	0.166734687	0.338322057	0.208490937	0.264442054	0.190918708	0.371885398	0.184869441
Urea	2.677222908	1.141608388	1.498104091	2.958846325	2.452443762	3.133743235	2.591256082	2.149350403	3.095874522	1.805255695	2.671940577	2.090379086	3.564670057	4.669049841	2.354926892	1.68070621	1.759813834	2.831861386	1.14759002	4.344558255	2.077259936	3.436623971	3.948399461	1.286830686	1.974456569		1.447897335	3.083420968
Histamine	0.030377331	0.008967729	0.029610601	0.06983279	0.059087728	0.047702559	0.04488133	0.040985817	0.073098046	0.040619638	0.053272733	0.068375578	0.039187527	0.043834656	0.043000042	0.042338589	0.053747405	0.055651127	0.043444536	0.048666606	0.046928503	0.047693833	0.051382749	0.069128695	0.03404441	0.060221671	0.078297226	0.033215132
Mandelic acid	0.086643934	0.334954587	1.002847618	1.352252682	1.175438057	1.088355132	1.355688777	0.829663697	0.028673727	0.163538386	0.038228681	0.985764323	1.18476478	1.379424928	1.046066418	0.909863339	1.050353427	1.10811165	0.892439252	1.27753245	1.068195108	1.466375311	0.009739755	1.596551479	0.835993206	0.810658621	1.226383556	0.636894144
Uric acid	0.147542691	0.04013143	0.082770795	0.104745994	0.116710507	0.126671244	0.122557196	0.079450882	0.228563405	0.084537535	0.076473518	0.088466134	0.121206086	0.158775269	0.0614567	0.048683511	0.078983137	0.075993315	0.077156028	0.09679642	0.116580932	0.135072224	0.109524381	0.069758411	0.098511076	0.210798717	0.064420662	0.122428813
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	KEGG ID
Cholesta-3,5-diene	2899	C05439
Cholesterol	3506	C00187
Aspartic acid	2155	C00049
Alanine	1537	C00041
Glycine	1559	C00037
beta-Alanine	1640	C00099
Valine	1658	C00183
Leucine	1698	C00123
Isoleucine	1731	C00407
Proline	1769	C00148
Methionine	1970	C00073
Serine	1992	C00065
Threonine	2024	C00188
Phenylalanine	2093	C00079
Glutamic acid	2272	C00025
Asparagine	2305	C00152
Lysine	2380	C00047
Glutamine	2425	C00064
Histidine	2594	C00135
Tyrosine	2643	C00082
Tryptophan	2690	C00078
Palmitic acid	2282	C00249
Oleic acid	2460	C00712
Stearic acid	2483	C01530
Behenic acid	2885	C08281
Methylmalonic acid	1758	C02170
Citric acid	2621	C00158
Lactic acid	1491	C00186
3-Hydroxybutyric acid	1592	C01089
2-Hydroxybutyric acid	1596	C05984
Malic acid	2111	C00149
Urea	1652	C00086
Histamine	2082	C00388
Mandelic acid	2798	C01983
Uric acid	2878	C00366
METABOLITES_END
#END