#METABOLOMICS WORKBENCH xpw877923714_20250606_185457 DATATRACK_ID:6009 STUDY_ID:ST003954 ANALYSIS_ID:AN006499 PROJECT_ID:PR002477
VERSION             	1
CREATED_ON             	June 8, 2025, 3:41 am
#PROJECT
PR:PROJECT_TITLE                 	Integrated analysis of irritable bowel syndrome comorbid with psychological
PR:PROJECT_TITLE                 	disorders based on microbiomics and metabolomics
PR:PROJECT_SUMMARY               	Background: Irritable Bowel Syndrome (IBS), a chronic functional
PR:PROJECT_SUMMARY               	gastrointestinal disorder, shows high comorbidity rates with psychiatric
PR:PROJECT_SUMMARY               	disorders. However, comprehensive evaluations of psychiatric symptoms in IBS and
PR:PROJECT_SUMMARY               	their interactions with gut microbiota and metabolic disorders are lacking. This
PR:PROJECT_SUMMARY               	study aims to investigated mechanistic links among gut microbiota, serum amino
PR:PROJECT_SUMMARY               	acid metabolites, and differently psychological comorbidities. Methods: Clinical
PR:PROJECT_SUMMARY               	data from 267 IBS patients and 91 healthy controls (HCs) were collected using
PR:PROJECT_SUMMARY               	validated questionnaires: IBS Severity Scoring System (IBS-SSS), Hospital
PR:PROJECT_SUMMARY               	Anxiety and Depression Scale, Patient Health Questionnaire-15 (PHQ-15), Somatic
PR:PROJECT_SUMMARY               	Symptom Disorder-12 (SSD-12), and Symptom Checklist-90 (SCL-90). IBS patients
PR:PROJECT_SUMMARY               	were stratified into psychiatric comorbidity and non-comorbidity subgroups based
PR:PROJECT_SUMMARY               	on SCL-90 scores. Serum amino acid metabolites and gut microbiota were analyzed
PR:PROJECT_SUMMARY               	using LC-MS/MS targeted metabolomics and 16S rRNA gene sequencing, respectively.
PR:PROJECT_SUMMARY               	followed by integrative correlation analyses to explore interactions among
PR:PROJECT_SUMMARY               	microbiota, metabolites, and psychological comorbidities. Results: IBS patients
PR:PROJECT_SUMMARY               	showed significantly higher prevalence rates of all assessed psychiatric
PR:PROJECT_SUMMARY               	disorders compared to HCs, with somatization, anxiety, obsessive-compulsive
PR:PROJECT_SUMMARY               	traits, and depression as predominant manifestations. IBS patients with
PR:PROJECT_SUMMARY               	different psychiatric comorbidities exhibit distinct gut microbiota
PR:PROJECT_SUMMARY               	compositions, including altered abundances of the class Clostridia (e.g.,
PR:PROJECT_SUMMARY               	Ruminococcus, Faecalibacterium, Monoglobus), the class Coriobacteriia (e.g.,
PR:PROJECT_SUMMARY               	Collinsella), and the class Bacilli (e.g., Lactococcus, Erysipelatoclostridium).
PR:PROJECT_SUMMARY               	Metabolomic profiling revealed elevated arginine and its derivatives
PR:PROJECT_SUMMARY               	(Nα-acetyl-L-arginine, argininosuccinate, succinate) and reductions in aromatic
PR:PROJECT_SUMMARY               	amino acids (L-tryptophan, L-phenylalanine, L-tyrosine), branched-chain amino
PR:PROJECT_SUMMARY               	acids (L-valine, L-leucine, L-isoleucine), and neuroactive amino acids
PR:PROJECT_SUMMARY               	(L-glutamate, L-aspartate). Multi-omics integration implicated Clostridia and
PR:PROJECT_SUMMARY               	Coriobacteriia might respectively participate in the pathophysiology of
PR:PROJECT_SUMMARY               	somatization and anxiety comorbidities by modulating the ornithine cycle and
PR:PROJECT_SUMMARY               	glutamatergic metabolism. Conclusions: IBS patients exhibit multidimensional
PR:PROJECT_SUMMARY               	psychiatric disorders, with distinct gut microbiota and serum amino acids
PR:PROJECT_SUMMARY               	profiles corresponding to specific psychiatric comorbidities. The interaction
PR:PROJECT_SUMMARY               	between gut microbiota and amino acids may be involved in the pathogenesis of
PR:PROJECT_SUMMARY               	IBS with comorbid mental disorders. This study provide novel targets for early
PR:PROJECT_SUMMARY               	stratification and precision interventions in IBS with psychological
PR:PROJECT_SUMMARY               	comorbidities.
PR:INSTITUTE                     	Sun Yat-sen University
PR:LAST_NAME                     	Peiwei
PR:FIRST_NAME                    	Xie
PR:ADDRESS                       	Department of Gastroenterology and Hepatology, The First Affiliated Hospital,
PR:ADDRESS                       	Sun Yat-sen University, No. 58, Zhongshan Er Road, Guangzhou, China
PR:EMAIL                         	877923714@qq.com
PR:PHONE                         	020-87755766
#STUDY
ST:STUDY_TITLE                   	Integrated analysis of irritable bowel syndrome comorbid with psychological
ST:STUDY_TITLE                   	disorders based on microbiomics and metabolomics
ST:STUDY_SUMMARY                 	Background: Irritable Bowel Syndrome (IBS), a chronic functional
ST:STUDY_SUMMARY                 	gastrointestinal disorder, shows high comorbidity rates with psychiatric
ST:STUDY_SUMMARY                 	disorders. However, comprehensive evaluations of psychiatric symptoms in IBS and
ST:STUDY_SUMMARY                 	their interactions with gut microbiota and metabolic disorders are lacking. This
ST:STUDY_SUMMARY                 	study aims to investigated mechanistic links among gut microbiota, serum amino
ST:STUDY_SUMMARY                 	acid metabolites, and differently psychological comorbidities. Methods: Clinical
ST:STUDY_SUMMARY                 	data from 267 IBS patients and 91 healthy controls (HCs) were collected using
ST:STUDY_SUMMARY                 	validated questionnaires: IBS Severity Scoring System (IBS-SSS), Hospital
ST:STUDY_SUMMARY                 	Anxiety and Depression Scale, Patient Health Questionnaire-15 (PHQ-15), Somatic
ST:STUDY_SUMMARY                 	Symptom Disorder-12 (SSD-12), and Symptom Checklist-90 (SCL-90). IBS patients
ST:STUDY_SUMMARY                 	were stratified into psychiatric comorbidity and non-comorbidity subgroups based
ST:STUDY_SUMMARY                 	on SCL-90 scores. Serum amino acid metabolites and gut microbiota were analyzed
ST:STUDY_SUMMARY                 	using LC-MS/MS targeted metabolomics and 16S rRNA gene sequencing, respectively.
ST:STUDY_SUMMARY                 	followed by integrative correlation analyses to explore interactions among
ST:STUDY_SUMMARY                 	microbiota, metabolites, and psychological comorbidities. Results: IBS patients
ST:STUDY_SUMMARY                 	showed significantly higher prevalence rates of all assessed psychiatric
ST:STUDY_SUMMARY                 	disorders compared to HCs, with somatization, anxiety, obsessive-compulsive
ST:STUDY_SUMMARY                 	traits, and depression as predominant manifestations. IBS patients with
ST:STUDY_SUMMARY                 	different psychiatric comorbidities exhibit distinct gut microbiota
ST:STUDY_SUMMARY                 	compositions, including altered abundances of the class Clostridia (e.g.,
ST:STUDY_SUMMARY                 	Ruminococcus, Faecalibacterium, Monoglobus), the class Coriobacteriia (e.g.,
ST:STUDY_SUMMARY                 	Collinsella), and the class Bacilli (e.g., Lactococcus, Erysipelatoclostridium).
ST:STUDY_SUMMARY                 	Metabolomic profiling revealed elevated arginine and its derivatives
ST:STUDY_SUMMARY                 	(Nα-acetyl-L-arginine, argininosuccinate, succinate) and reductions in aromatic
ST:STUDY_SUMMARY                 	amino acids (L-tryptophan, L-phenylalanine, L-tyrosine), branched-chain amino
ST:STUDY_SUMMARY                 	acids (L-valine, L-leucine, L-isoleucine), and neuroactive amino acids
ST:STUDY_SUMMARY                 	(L-glutamate, L-aspartate). Multi-omics integration implicated Clostridia and
ST:STUDY_SUMMARY                 	Coriobacteriia might respectively participate in the pathophysiology of
ST:STUDY_SUMMARY                 	somatization and anxiety comorbidities by modulating the ornithine cycle and
ST:STUDY_SUMMARY                 	glutamatergic metabolism. Conclusions: IBS patients exhibit multidimensional
ST:STUDY_SUMMARY                 	psychiatric disorders, with distinct gut microbiota and serum amino acids
ST:STUDY_SUMMARY                 	profiles corresponding to specific psychiatric comorbidities. The interaction
ST:STUDY_SUMMARY                 	between gut microbiota and amino acids may be involved in the pathogenesis of
ST:STUDY_SUMMARY                 	IBS with comorbid mental disorders. This study provide novel targets for early
ST:STUDY_SUMMARY                 	stratification and precision interventions in IBS with psychological
ST:STUDY_SUMMARY                 	comorbidities.
ST:INSTITUTE                     	Sun Yat-sen University
ST:LAST_NAME                     	Peiwei
ST:FIRST_NAME                    	Xie
ST:ADDRESS                       	Department of Gastroenterology and Hepatology, The First Affiliated Hospital,
ST:ADDRESS                       	Sun Yat-sen University, No. 58, Zhongshan Er Road, Guangzhou, China
ST:EMAIL                         	877923714@qq.com
ST:PHONE                         	020-87755766
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	A01	Sample source:serum | Group1:HC | Group2:1	RAW_FILE_NAME(Raw file name)=A01.mzML
SUBJECT_SAMPLE_FACTORS           	-	A02	Sample source:serum | Group1:HC | Group2:1	RAW_FILE_NAME(Raw file name)=A02.mzML
SUBJECT_SAMPLE_FACTORS           	-	A03	Sample source:serum | Group1:HC | Group2:1	RAW_FILE_NAME(Raw file name)=A03.mzML
SUBJECT_SAMPLE_FACTORS           	-	A04	Sample source:serum | Group1:HC | Group2:1	RAW_FILE_NAME(Raw file name)=A04.mzML
SUBJECT_SAMPLE_FACTORS           	-	A05	Sample source:serum | Group1:HC | Group2:1	RAW_FILE_NAME(Raw file name)=A05.mzML
SUBJECT_SAMPLE_FACTORS           	-	A06	Sample source:serum | Group1:HC | Group2:1	RAW_FILE_NAME(Raw file name)=A06.mzML
SUBJECT_SAMPLE_FACTORS           	-	A07	Sample source:serum | Group1:HC | Group2:1	RAW_FILE_NAME(Raw file name)=A07.mzML
SUBJECT_SAMPLE_FACTORS           	-	A08	Sample source:serum | Group1:HC | Group2:1	RAW_FILE_NAME(Raw file name)=A08.mzML
SUBJECT_SAMPLE_FACTORS           	-	A09	Sample source:serum | Group1:HC | Group2:1	RAW_FILE_NAME(Raw file name)=A09.mzML
SUBJECT_SAMPLE_FACTORS           	-	A10	Sample source:serum | Group1:HC | Group2:1	RAW_FILE_NAME(Raw file name)=A10.mzML
SUBJECT_SAMPLE_FACTORS           	-	A11	Sample source:serum | Group1:IBS-C-1 | Group2:1	RAW_FILE_NAME(Raw file name)=A11.mzML
SUBJECT_SAMPLE_FACTORS           	-	A12	Sample source:serum | Group1:IBS-C-2 | Group2:1	RAW_FILE_NAME(Raw file name)=A12.mzML
SUBJECT_SAMPLE_FACTORS           	-	A13	Sample source:serum | Group1:IBS-C-3 | Group2:1	RAW_FILE_NAME(Raw file name)=A13.mzML
SUBJECT_SAMPLE_FACTORS           	-	A14	Sample source:serum | Group1:IBS-C-4 | Group2:1	RAW_FILE_NAME(Raw file name)=A14.mzML
SUBJECT_SAMPLE_FACTORS           	-	A15	Sample source:serum | Group1:IBS-C-5 | Group2:1	RAW_FILE_NAME(Raw file name)=A15.mzML
SUBJECT_SAMPLE_FACTORS           	-	A16	Sample source:serum | Group1:IBS-C-6 | Group2:1	RAW_FILE_NAME(Raw file name)=A16.mzML
SUBJECT_SAMPLE_FACTORS           	-	A17	Sample source:serum | Group1:IBS-C-7 | Group2:1	RAW_FILE_NAME(Raw file name)=A17.mzML
SUBJECT_SAMPLE_FACTORS           	-	A18	Sample source:serum | Group1:IBS-C-8 | Group2:1	RAW_FILE_NAME(Raw file name)=A18.mzML
SUBJECT_SAMPLE_FACTORS           	-	A19	Sample source:serum | Group1:IBS-C-9 | Group2:1	RAW_FILE_NAME(Raw file name)=A19.mzML
SUBJECT_SAMPLE_FACTORS           	-	A20	Sample source:serum | Group1:IBS-C-10 | Group2:1	RAW_FILE_NAME(Raw file name)=A20.mzML
SUBJECT_SAMPLE_FACTORS           	-	A21	Sample source:serum | Group1:IBS-C-11 | Group2:1	RAW_FILE_NAME(Raw file name)=A21.mzML
SUBJECT_SAMPLE_FACTORS           	-	A22	Sample source:serum | Group1:IBS-C-12 | Group2:1	RAW_FILE_NAME(Raw file name)=A22.mzML
SUBJECT_SAMPLE_FACTORS           	-	A23	Sample source:serum | Group1:IBS-C-13 | Group2:1	RAW_FILE_NAME(Raw file name)=A23.mzML
SUBJECT_SAMPLE_FACTORS           	-	A24	Sample source:serum | Group1:IBS-C-14 | Group2:1	RAW_FILE_NAME(Raw file name)=A24.mzML
SUBJECT_SAMPLE_FACTORS           	-	A25	Sample source:serum | Group1:IBS-C-15 | Group2:1	RAW_FILE_NAME(Raw file name)=A25.mzML
SUBJECT_SAMPLE_FACTORS           	-	A26	Sample source:serum | Group1:IBS-C-16 | Group2:1	RAW_FILE_NAME(Raw file name)=A26.mzML
SUBJECT_SAMPLE_FACTORS           	-	A27	Sample source:serum | Group1:IBS-D-1 | Group2:1	RAW_FILE_NAME(Raw file name)=A27.mzML
SUBJECT_SAMPLE_FACTORS           	-	A28	Sample source:serum | Group1:IBS-D-2 | Group2:1	RAW_FILE_NAME(Raw file name)=A28.mzML
SUBJECT_SAMPLE_FACTORS           	-	A29	Sample source:serum | Group1:IBS-D-3 | Group2:1	RAW_FILE_NAME(Raw file name)=A29.mzML
SUBJECT_SAMPLE_FACTORS           	-	A30	Sample source:serum | Group1:IBS-D-4 | Group2:1	RAW_FILE_NAME(Raw file name)=A30.mzML
SUBJECT_SAMPLE_FACTORS           	-	A31	Sample source:serum | Group1:IBS-D-5 | Group2:1	RAW_FILE_NAME(Raw file name)=A31.mzML
SUBJECT_SAMPLE_FACTORS           	-	A32	Sample source:serum | Group1:IBS-D-6 | Group2:1	RAW_FILE_NAME(Raw file name)=A32.mzML
SUBJECT_SAMPLE_FACTORS           	-	A33	Sample source:serum | Group1:IBS-D-7 | Group2:1	RAW_FILE_NAME(Raw file name)=A33.mzML
SUBJECT_SAMPLE_FACTORS           	-	A34	Sample source:serum | Group1:IBS-D-8 | Group2:1	RAW_FILE_NAME(Raw file name)=A34.mzML
SUBJECT_SAMPLE_FACTORS           	-	A35	Sample source:serum | Group1:IBS-D-9 | Group2:1	RAW_FILE_NAME(Raw file name)=A35.mzML
SUBJECT_SAMPLE_FACTORS           	-	A36	Sample source:serum | Group1:IBS-D-10 | Group2:1	RAW_FILE_NAME(Raw file name)=A36.mzML
SUBJECT_SAMPLE_FACTORS           	-	A37	Sample source:serum | Group1:IBS-D-11 | Group2:1	RAW_FILE_NAME(Raw file name)=A37.mzML
SUBJECT_SAMPLE_FACTORS           	-	A38	Sample source:serum | Group1:IBS-D-12 | Group2:1	RAW_FILE_NAME(Raw file name)=A38.mzML
SUBJECT_SAMPLE_FACTORS           	-	A39	Sample source:serum | Group1:IBS-D-13 | Group2:1	RAW_FILE_NAME(Raw file name)=A39.mzML
SUBJECT_SAMPLE_FACTORS           	-	A40	Sample source:serum | Group1:IBS-D-14 | Group2:1	RAW_FILE_NAME(Raw file name)=A40.mzML
SUBJECT_SAMPLE_FACTORS           	-	A41	Sample source:serum | Group1:IBS-D-15 | Group2:1	RAW_FILE_NAME(Raw file name)=A41.mzML
SUBJECT_SAMPLE_FACTORS           	-	A42	Sample source:serum | Group1:IBS-D-16 | Group2:1	RAW_FILE_NAME(Raw file name)=A42.mzML
SUBJECT_SAMPLE_FACTORS           	-	A43	Sample source:serum | Group1:IBS-D-17 | Group2:1	RAW_FILE_NAME(Raw file name)=A43.mzML
SUBJECT_SAMPLE_FACTORS           	-	A44	Sample source:serum | Group1:IBS-D-18 | Group2:1	RAW_FILE_NAME(Raw file name)=A44.mzML
SUBJECT_SAMPLE_FACTORS           	-	A45	Sample source:serum | Group1:IBS-D-19 | Group2:1	RAW_FILE_NAME(Raw file name)=A45.mzML
SUBJECT_SAMPLE_FACTORS           	-	A46	Sample source:serum | Group1:IBS-D-20 | Group2:1	RAW_FILE_NAME(Raw file name)=A46.mzML
SUBJECT_SAMPLE_FACTORS           	-	A47	Sample source:serum | Group1:IBS-D-21 | Group2:1	RAW_FILE_NAME(Raw file name)=A47.mzML
SUBJECT_SAMPLE_FACTORS           	-	A48	Sample source:serum | Group1:IBS-D-22 | Group2:1	RAW_FILE_NAME(Raw file name)=A48.mzML
SUBJECT_SAMPLE_FACTORS           	-	A49	Sample source:serum | Group1:IBS-D-23 | Group2:1	RAW_FILE_NAME(Raw file name)=A49.mzML
SUBJECT_SAMPLE_FACTORS           	-	A50	Sample source:serum | Group1:IBS-D-24 | Group2:1	RAW_FILE_NAME(Raw file name)=A50.mzML
SUBJECT_SAMPLE_FACTORS           	-	A51	Sample source:serum | Group1:IBS-D-25 | Group2:1	RAW_FILE_NAME(Raw file name)=A51.mzML
SUBJECT_SAMPLE_FACTORS           	-	A52	Sample source:serum | Group1:IBS-D-26 | Group2:1	RAW_FILE_NAME(Raw file name)=A52.mzML
SUBJECT_SAMPLE_FACTORS           	-	A53	Sample source:serum | Group1:IBS-D-27 | Group2:1	RAW_FILE_NAME(Raw file name)=A53.mzML
SUBJECT_SAMPLE_FACTORS           	-	A54	Sample source:serum | Group1:IBS-D-28 | Group2:1	RAW_FILE_NAME(Raw file name)=A54.mzML
SUBJECT_SAMPLE_FACTORS           	-	A55	Sample source:serum | Group1:IBS-D-29 | Group2:1	RAW_FILE_NAME(Raw file name)=A55.mzML
SUBJECT_SAMPLE_FACTORS           	-	A56	Sample source:serum | Group1:IBS-D-30 | Group2:1	RAW_FILE_NAME(Raw file name)=A56.mzML
SUBJECT_SAMPLE_FACTORS           	-	A57	Sample source:serum | Group1:IBS-D-31 | Group2:1	RAW_FILE_NAME(Raw file name)=A57.mzML
SUBJECT_SAMPLE_FACTORS           	-	A58	Sample source:serum | Group1:IBS-M-1 | Group2:1	RAW_FILE_NAME(Raw file name)=A58.mzML
SUBJECT_SAMPLE_FACTORS           	-	A59	Sample source:serum | Group1:IBS-M-2 | Group2:1	RAW_FILE_NAME(Raw file name)=A59.mzML
SUBJECT_SAMPLE_FACTORS           	-	A60	Sample source:serum | Group1:IBS-M-3 | Group2:1	RAW_FILE_NAME(Raw file name)=A60.mzML
SUBJECT_SAMPLE_FACTORS           	-	A61	Sample source:serum | Group1:IBS-M-4 | Group2:1	RAW_FILE_NAME(Raw file name)=A61.mzML
SUBJECT_SAMPLE_FACTORS           	-	A62	Sample source:serum | Group1:IBS-M-5 | Group2:1	RAW_FILE_NAME(Raw file name)=A62.mzML
SUBJECT_SAMPLE_FACTORS           	-	A63	Sample source:serum | Group1:IBS-M-6 | Group2:1	RAW_FILE_NAME(Raw file name)=A63.mzML
SUBJECT_SAMPLE_FACTORS           	-	A64	Sample source:serum | Group1:IBS-M-7 | Group2:1	RAW_FILE_NAME(Raw file name)=A64.mzML
SUBJECT_SAMPLE_FACTORS           	-	A65	Sample source:serum | Group1:IBS-M-8 | Group2:1	RAW_FILE_NAME(Raw file name)=A65.mzML
SUBJECT_SAMPLE_FACTORS           	-	A66	Sample source:serum | Group1:IBS-M-9 | Group2:1	RAW_FILE_NAME(Raw file name)=A66.mzML
SUBJECT_SAMPLE_FACTORS           	-	A67	Sample source:serum | Group1:IBS-M-10 | Group2:1	RAW_FILE_NAME(Raw file name)=A67.mzML
SUBJECT_SAMPLE_FACTORS           	-	A68	Sample source:serum | Group1:IBS-M-11 | Group2:1	RAW_FILE_NAME(Raw file name)=A68.mzML
SUBJECT_SAMPLE_FACTORS           	-	A69	Sample source:serum | Group1:IBS-M-12 | Group2:1	RAW_FILE_NAME(Raw file name)=A69.mzML
SUBJECT_SAMPLE_FACTORS           	-	A70	Sample source:serum | Group1:IBS-M-13 | Group2:1	RAW_FILE_NAME(Raw file name)=A70.mzML
SUBJECT_SAMPLE_FACTORS           	-	A71	Sample source:serum | Group1:IBS-M-14 | Group2:1	RAW_FILE_NAME(Raw file name)=A71.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	Venous blood samples were obtained after overnight fasting, followed by serum
CO:COLLECTION_SUMMARY            	separation through aseptic processing (centrifugation at 3,000 × g for 10 min
CO:COLLECTION_SUMMARY            	at 4℃) and subsequent storage at -80℃.In this study, we collected serum
CO:COLLECTION_SUMMARY            	samples from 61 IBS patients and 10 healthy controls.
CO:SAMPLE_TYPE                   	Blood (serum)
#TREATMENT
TR:TREATMENT_SUMMARY             	Diagnosed with IBS based on the Rome IV criteria.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Venous blood samples were obtained after overnight fasting, followed by serum
SP:SAMPLEPREP_SUMMARY            	separation through aseptic processing (centrifugation at 3,000 × g for 10 min
SP:SAMPLEPREP_SUMMARY            	at 4 °C) and subsequent storage at -80 °C.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	The data acquisition instrument system primarily includes Ultra Performance
CH:CHROMATOGRAPHY_SUMMARY        	Liquid Chromatography (UPLC) (ExionLC™ AD, https://sciex.com.cn/) and Tandem
CH:CHROMATOGRAPHY_SUMMARY        	Mass Spectrometry (MS/MS) (QTRAP® 6500+, https://sciex.com.cn/). The liquid
CH:CHROMATOGRAPHY_SUMMARY        	chromatography conditions mainly comprise: 1) Chromatographic column: ACQUITY
CH:CHROMATOGRAPHY_SUMMARY        	BEH Amide column (1.7 µm, 100 mm×2.1 mm i.d.); 2) Mobile phase: Phase A,
CH:CHROMATOGRAPHY_SUMMARY        	ultrapure water (containing 2 mM ammonium acetate, 0.04% formic acid); Phase B,
CH:CHROMATOGRAPHY_SUMMARY        	acetonitrile (containing 2 mM ammonium acetate, 0.04% formic acid); 3) Gradient
CH:CHROMATOGRAPHY_SUMMARY        	elution program: 0-1.2 min A/B at 10:90 (V/V), 9 min A/B at 40:60 (V/V), 10-11
CH:CHROMATOGRAPHY_SUMMARY        	min at 60:40 (V/V), 11.01-15 min at 10:90 (V/V); 4) Flow rate 0.4 mL/min; column
CH:CHROMATOGRAPHY_SUMMARY        	temperature 40°C; injection volume 2 μL. The mass spectrometry conditions
CH:CHROMATOGRAPHY_SUMMARY        	mainly include: Electrospray Ionization (ESI) temperature at 550°C, mass
CH:CHROMATOGRAPHY_SUMMARY        	spectrometry voltage at 5500 V in positive ion mode, and -4500 V in negative ion
CH:CHROMATOGRAPHY_SUMMARY        	mode, with curtain gas (CUR) at 35 psi. In the Q-Trap 6500+, each ion pair is
CH:CHROMATOGRAPHY_SUMMARY        	scanned and detected based on optimized declustering potential (DP) and
CH:CHROMATOGRAPHY_SUMMARY        	collision energy (CE).
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	SCIEX QTRAP 6500+
CH:COLUMN_NAME                   	ACQUITY BEH Amide (1.7 µm，100 mm×2.1 mm i.d.)
CH:SOLVENT_A                     	ultrapure water containing 2 mM ammonium acetate and 0.04% formic acid
CH:SOLVENT_B                     	acetonitrile containing 2 mM ammonium acetate and 0.04% formic acid
CH:FLOW_GRADIENT                 	0-1.2 minutes A/B is 10:90 (V/V), 9 minutes A/B is 40:60 (V/V), 10-11 minutes is
CH:FLOW_GRADIENT                 	60:40 (V/V), 11.01-15 minutes is 10:90 (V/V)
CH:FLOW_RATE                     	0.4 mL/min
CH:COLUMN_TEMPERATURE            	40°C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 6500+ QTrap
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	The Metware Database (MWDB) is constructed based on standard samples to perform
MS:MS_COMMENTS                   	qualitative analysis on mass spectrometry data. Quantitative analysis is
MS:MS_COMMENTS                   	accomplished using the Multiple Reaction Monitoring (MRM) mode of triple
MS:MS_COMMENTS                   	quadrupole mass spectrometry. In the MRM mode, the quadrupole first selects the
MS:MS_COMMENTS                   	precursor ions (parent ions) of the target substances, eliminating ions
MS:MS_COMMENTS                   	corresponding to other molecular weights to preliminarily exclude interference.
MS:MS_COMMENTS                   	The precursor ions undergo collision-induced ionization in the collision cell,
MS:MS_COMMENTS                   	resulting in the formation of multiple fragment ions. These fragment ions are
MS:MS_COMMENTS                   	then filtered through the triple quadrupole to select the required
MS:MS_COMMENTS                   	characteristic fragment ions, excluding interference from non-target ions,
MS:MS_COMMENTS                   	thereby enhancing the accuracy and reproducibility of the quantification. After
MS:MS_COMMENTS                   	obtaining the mass spectrometry analysis data of different samples, the
MS:MS_COMMENTS                   	chromatographic peaks of all target substances are integrated, and quantitative
MS:MS_COMMENTS                   	analysis is conducted using a standard curve.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	ng/mL
MS_METABOLITE_DATA_START
Samples	A01	A02	A03	A04	A05	A06	A07	A08	A09	A10	A11	A12	A13	A14	A15	A16	A17	A18	A19	A20	A21	A22	A23	A24	A25	A26	A27	A28	A29	A30	A31	A32	A33	A34	A35	A36	A37	A38	A39	A40	A41	A42	A43	A44	A45	A46	A47	A48	A49	A50	A51	A52	A53	A54	A55	A56	A57	A58	A59	A60	A61	A62	A63	A64	A65	A66	A67	A68	A69	A70	A71
Factors	Sample source:serum | Group1:HC | Group2:1	Sample source:serum | Group1:HC | Group2:1	Sample source:serum | Group1:HC | Group2:1	Sample source:serum | Group1:HC | Group2:1	Sample source:serum | Group1:HC | Group2:1	Sample source:serum | Group1:HC | Group2:1	Sample source:serum | Group1:HC | Group2:1	Sample source:serum | Group1:HC | Group2:1	Sample source:serum | Group1:HC | Group2:1	Sample source:serum | Group1:HC | Group2:1	Sample source:serum | Group1:IBS-C-1 | Group2:1	Sample source:serum | Group1:IBS-C-2 | Group2:1	Sample source:serum | Group1:IBS-C-3 | Group2:1	Sample source:serum | Group1:IBS-C-4 | Group2:1	Sample source:serum | Group1:IBS-C-5 | Group2:1	Sample source:serum | Group1:IBS-C-6 | Group2:1	Sample source:serum | Group1:IBS-C-7 | Group2:1	Sample source:serum | Group1:IBS-C-8 | Group2:1	Sample source:serum | Group1:IBS-C-9 | Group2:1	Sample source:serum | Group1:IBS-C-10 | Group2:1	Sample source:serum | Group1:IBS-C-11 | Group2:1	Sample source:serum | Group1:IBS-C-12 | Group2:1	Sample source:serum | Group1:IBS-C-13 | Group2:1	Sample source:serum | Group1:IBS-C-14 | Group2:1	Sample source:serum | Group1:IBS-C-15 | Group2:1	Sample source:serum | Group1:IBS-C-16 | Group2:1	Sample source:serum | Group1:IBS-D-1 | Group2:1	Sample source:serum | Group1:IBS-D-2 | Group2:1	Sample source:serum | Group1:IBS-D-3 | Group2:1	Sample source:serum | Group1:IBS-D-4 | Group2:1	Sample source:serum | Group1:IBS-D-5 | Group2:1	Sample source:serum | Group1:IBS-D-6 | Group2:1	Sample source:serum | Group1:IBS-D-7 | Group2:1	Sample source:serum | Group1:IBS-D-8 | Group2:1	Sample source:serum | Group1:IBS-D-9 | Group2:1	Sample source:serum | Group1:IBS-D-10 | Group2:1	Sample source:serum | Group1:IBS-D-11 | Group2:1	Sample source:serum | Group1:IBS-D-12 | Group2:1	Sample source:serum | Group1:IBS-D-13 | Group2:1	Sample source:serum | Group1:IBS-D-14 | Group2:1	Sample source:serum | Group1:IBS-D-15 | Group2:1	Sample source:serum | Group1:IBS-D-16 | Group2:1	Sample source:serum | Group1:IBS-D-17 | Group2:1	Sample source:serum | Group1:IBS-D-18 | Group2:1	Sample source:serum | Group1:IBS-D-19 | Group2:1	Sample source:serum | Group1:IBS-D-20 | Group2:1	Sample source:serum | Group1:IBS-D-21 | Group2:1	Sample source:serum | Group1:IBS-D-22 | Group2:1	Sample source:serum | Group1:IBS-D-23 | Group2:1	Sample source:serum | Group1:IBS-D-24 | Group2:1	Sample source:serum | Group1:IBS-D-25 | Group2:1	Sample source:serum | Group1:IBS-D-26 | Group2:1	Sample source:serum | Group1:IBS-D-27 | Group2:1	Sample source:serum | Group1:IBS-D-28 | Group2:1	Sample source:serum | Group1:IBS-D-29 | Group2:1	Sample source:serum | Group1:IBS-D-30 | Group2:1	Sample source:serum | Group1:IBS-D-31 | Group2:1	Sample source:serum | Group1:IBS-M-1 | Group2:1	Sample source:serum | Group1:IBS-M-2 | Group2:1	Sample source:serum | Group1:IBS-M-3 | Group2:1	Sample source:serum | Group1:IBS-M-4 | Group2:1	Sample source:serum | Group1:IBS-M-5 | Group2:1	Sample source:serum | Group1:IBS-M-6 | Group2:1	Sample source:serum | Group1:IBS-M-7 | Group2:1	Sample source:serum | Group1:IBS-M-8 | Group2:1	Sample source:serum | Group1:IBS-M-9 | Group2:1	Sample source:serum | Group1:IBS-M-10 | Group2:1	Sample source:serum | Group1:IBS-M-11 | Group2:1	Sample source:serum | Group1:IBS-M-12 | Group2:1	Sample source:serum | Group1:IBS-M-13 | Group2:1	Sample source:serum | Group1:IBS-M-14 | Group2:1
(5-L-Glutamyl)-L-Alanine	2965.518	3075.06	2880.978	2394.918	2636.946	2766.696	3373.488	2006.04	2415.306	3436.938	1492.296	1483.224	3085.296	1496.664	3628.41	2267.712	2894.442	2369.13	4208.286	3096.09	3071.238	3394.11	5882.526	4973.976	3305.712	2639.46	6142.2	5529.594	2018.13	1970.754	6038.52	4172.412	4849.05	3273.186	5358.126	6817.5	5320.002	2574.186	3564.714	2202.078	3399.846	3235.818	3561.558	4871.184	4321.224	3964.368	4522.998	2600.274	4196.022	2970.396	4252.218	5304.606	3917.094	4482.504	3814.998	4002.744	2167.638	2867.49	3429.39	3234.816	5018.046	3335.028	3389.562	2758.674	4708.248	3074.826	3698.154	4167.084	3088.182	2842.134	4196.886
(S)-β-Aminoisobutyric-Acid	1574.022	1591.638	1301.688	874.428	625.062	474.5712	502.512	2121.252	1378.044	393.843	781.212	856.914	1857.57	838.536	770.358	1500.642	529.815	1366.194	1589.598	805.83	1136.634	1309.578	1775.304	598.1424	2494.476	1619.442	2413.38	2384.76	661.902	964.29	1509.84	1645.854	1778.826	1426.29	2255.136	938.634	715.23	1812.33	1223.142	867.27	852.372	1304.04	1375.71	0	1772.496	1163.79	1124.832	1440.03	377.8386	854.472	924.87	2786.112	2422.158	736.254	835.848	945.984	0	603.744	1166.286	973.452	994.32	621.822	1336.752	502.6542	1503.762	1018.872	362.4756	1147.128	852.222	666.726	893.664
1,3,7-Trimethyluric-Acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
1-Methylhistidine	11863.02	15186	19557.12	12844.98	9022.56	17060.34	13276.08	15402.54	13272.06	7357.92	6909.24	13454.04	14910.72	9907.8	11666.64	17591.64	11592.18	7187.7	17173.08	13261.14	11062.38	11555.16	20796.48	11588.82	13328.7	12366.48	8636.94	14942.58	8969.28	19837.56	9106.44	12705.96	18547.08	19507.98	16050.84	13664.16	12010.32	13677.36	12315.6	5119.758	11246.82	12561.84	16224.9	17037.72	11751.6	13959.48	11130.66	8683.74	10389.12	10305.66	9329.94	12294.54	16610.16	14483.58	16989.84	16001.04	10419.24	7323.24	8068.02	10282.86	11927.28	19220.28	11906.34	14208.06	15769.44	10981.14	7294.98	13221.6	18021.24	8449.92	13687.98
2-Aminobutyric-acid	4108.224	7457.88	6850.68	6078.24	5246.376	3256.764	3127.548	5647.398	7209.54	3508.956	1907.22	2544.528	6801.78	6139.8	2493.174	5164.242	4251.15	4256.43	4266.264	4197.978	4434.72	2539.056	5490.744	5315.862	7595.64	3749.532	3268.2	4000.404	3163.812	4474.158	3513.156	6210.84	4119.426	2924.946	3112.524	3179.298	6371.82	3590.964	3084.876	5370.276	5525.868	3888.606	6561.72	6494.58	3638.832	4211.184	6678.78	4262.064	3151.098	5875.56	4606.848	4359.108	8825.82	5135.718	7566.54	4017.204	2909.916	3943.806	3530.478	7186.14	3739.854	5060.586	3463.032	1886.106	3664.674	5831.322	5953.662	3645.576	4451.55	3614.064	4159.53
3-Aminoisobutanoic-Acid	3236.91	3355.758	2720.808	1563.864	1477.098	1736.196	1258.452	3496.308	2256.738	1626.384	3635.7	2734.908	3078.282	2163.198	1679.844	2619.03	2303.67	2478.276	2878.188	2769.27	2529.054	2443.974	4269.912	3116.514	3658.338	2834.832	4135.17	4793.346	2916.474	2229.696	4369.674	2880.834	3560.022	3296.04	3471.972	2722.152	2305.02	3815.106	3018.384	2324.256	2212.074	3032.538	3702.6	3520.362	3465.156	2707.236	3389.658	3639.216	1493.316	2286.558	2801.442	4194.72	4244.448	2538.06	2941.746	2753.568	2026.248	2507.688	3290.64	2251.848	2544.276	2772.966	2386.194	1733.352	3756.918	2585.19	1588.812	1966.518	2605.47	1229.454	2552.55
3-Chloro-L-Tyrosine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
3-Hydroxyhippuric-Acid	220.1886	31.07286	273.7284	131.2746	422.4042	108.9204	33.3717	53.52054	49.9944	110.4582	73.4688	369.1194	334.7976	126.276	231.8184	65.7366	106.2822	11.9454	84.111	880.296	400.7082	71.4186	272.2872	102.7704	11.32248	17.88204	27.36198	268.0266	123.1794	732.354	169.377	87.5826	51.95412	53.93166	198.5292	73.8132	23.63988	52.31778	300.7224	159.5346	134.5656	112.8882	102.4206	607.512	385.5798	89.628	13.86102	57.61734	79.3914	35.52558	105.7866	105.2208	21.74034	23.94468	56.68704	126.9828	73.3236	56.40576	28.58286	279.3234	208.605	124.6248	56.29458	252.9546	339.6624	39.43002	45.0375	52.01766	232.218	47.3847	14.95692
3-Iodo-L-Tyrosine	0	11.1102	5.75508	0.5578416	0.3060768	10.29156	0	1.959864	1.868712	0	54.41016	13.43796	2.727186	9.93972	2.802912	1.491534	8.75706	7.12236	0.1063944	4.125984	0.4309374	0.566043	2.436012	12.6321	5.488692	3.606282	3.921678	24.97524	19.3284	0.616542	28.01574	17.8683	25.87872	24.38994	12.1602	34.9806	3.652284	12.60822	15.3186	158.3682	0.1180224	17.85042	8.80818	4.569744	5.019672	21.15426	7.68882	5.96898	0	1.59615	0	8.51628	0	4.405008	4.833762	1.22241	2.014512	15.3528	29.8284	0	1.367502	5.20989	0	0	4.583004	0.780096	1.806996	12.29538	0	0.101367	4.167108
3-N-Methyl-L-Histidine	4239.81	2998.614	8216.34	38744.04	8083.74	15735.9	11099.46	20190.36	13821.84	4231.536	2750.154	2392.578	14724.78	13872.9	9007.26	39969.96	11686.86	879.99	21237.48	4669.716	1563.852	2172.834	9197.34	6523.92	32725.56	6180.42	3993.654	6055.32	2966.226	15742.26	1910.136	1398.63	5225.442	16542	12036.3	1103.118	13009.56	5951.292	8923.14	10673.28	1478.598	9495.48	6787.74	20560.92	9867.54	4977.066	7262.04	2977.8	5454.366	4615.314	1841.184	2765.004	16121.94	35052.06	17473.74	17269.8	3271.092	2370.984	1018.176	17067.06	3639.234	4612.086	8004.9	2566.158	35894.58	5090.418	7487.28	2402.652	11945.46	1207.128	8359.38
4-Acetamidobutyric-Acid	299.6508	233.9358	159.8064	278.5554	160.5942	558.0492	156.5448	151.0704	359.2962	149.3778	479.9994	479.7966	172.2522	135.5442	258.5202	317.3508	204.447	276.7044	537.36	210.1416	521.3502	592.7766	417.636	186.5976	722.79	154.9392	547.575	769.338	363.081	588.429	589.1286	507.0426	467.3538	451.4544	445.9716	663.408	351.7824	498.4302	535.2504	436.8264	209.5986	371.6202	292.3524	258.5424	243.0768	316.695	295.7694	253.2102	406.0152	156.8562	409.4922	372.4194	247.7304	236.2392	29.57034	228.8982	299.6538	387.9324	486.495	401.5746	265.1982	348.5346	0	268.2468	665.772	174.2988	230.9352	271.7142	265.9656	199.5198	292.425
5-Aminovaleric-Acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
5-Hydroxylysine	1109.448	1134.468	1117.674	1146.594	1126.008	1138.926	1112.172	1120.05	1107.93	1105.518	1069.248	1311.216	1111.926	1081.728	1126.068	1133.328	1108.842	1101.93	1275.072	1112.406	1113.96	1111.62	1174.494	1119.804	1121.778	1152.222	1157.76	1137.084	1097.826	1190.244	1208.43	1198.08	1115.946	1153.704	1825.83	1378.494	1087.5	1188.666	1118.256	1407.042	1109.328	1103.352	1100.544	1114.236	1104.498	1091.076	1117.026	1089.822	1112.832	1093.32	1119.66	1125.51	1139.652	1108.938	1135.344	1138.086	1198.374	1171.524	1084.128	1112.562	1108.242	1092.852	1131.756	1097.712	1170.942	1109.016	1085.73	1213.764	1153.344	1118.1	1098.786
5-Hydroxy-Tryptamine	171105.6	157032	159397.8	144430.8	122784	90360	255457.8	112334.4	128014.8	201747.6	102525.6	161665.8	123767.4	60602.4	90864	204044.4	26024.16	185788.8	166126.8	116131.8	83101.8	78346.8	199160.4	227998.2	692298	169802.4	211400.4	101895	253677.6	77568	74749.2	70333.2	78228	120271.8	53768.22	84576	172325.4	98599.8	152502.6	192925.2	68412	70283.4	149222.4	140155.8	222873.6	90514.2	96590.4	206239.8	145388.4	290028.6	103120.8	106668	142174.8	130421.4	81488.4	111834	209205.6	93981.6	82125.6	90379.2	133876.8	107664	105137.4	185394	133462.8	286448.4	127427.4	152479.8	73856.4	277857.6	160936.2
6-Aminocaproic-Acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ala	47409.96	55829.64	58231.2	38274.12	68850.6	59371.56	57617.82	34348.32	36380.16	59684.94	42561.72	55867.86	49073.64	25903.56	52230.18	42362.82	38479.08	48946.08	75409.2	66367.2	49060.26	58597.92	88053	85681.2	63687.6	49973.94	88027.8	80591.4	46536.18	37311.12	74969.4	72570	70708.8	45088.32	76684.2	91293	63549.6	53503.92	68730.6	74578.8	54739.5	48257.58	52708.8	63489	55442.34	62082.6	72996	45637.44	67581	49908.48	61540.2	71812.8	57185.64	67170	49706.58	55564.14	45661.86	67106.4	58586.04	61422	75099.6	52194.18	63995.4	50358.24	73504.8	50839.32	63654	57129.48	48814.14	46037.04	61948.8
Anserine	0	0	0	0	0	0	0	0	1605.138	0	0	1628.238	1599.954	0	0	0	0	0	1903.02	0	0	0	0	0	0	0	2467.122	1802.538	1676.094	1694.118	0	1612.998	0	1913.226	0	0	1604.922	1615.506	1603.05	0	0	0	0	0	1643.568	0	1611.972	0	1586.484	0	0	1687.134	0	0	0	1656.204	1682.592	0	0	0	0	1630.242	1641.984	3466.812	1634.304	0	0	2082.924	0	0	0
Arg	59936.64	75498	76477.8	54671.22	71963.4	74413.8	67907.4	66840.6	52330.32	49214.28	17677.08	41860.74	51102.6	35655.84	63528.6	47777.1	62821.8	50820.84	51448.68	63554.4	55293.24	44809.86	83112.6	78164.4	50784.18	58238.16	38947.98	41961.54	51452.94	35771.88	30206.52	39029.7	33628.38	45094.98	54174.6	54856.74	39954.42	27003.24	58283.28	22473.12	57728.1	52632.9	60654	61057.8	38214.96	58982.52	44324.46	51913.68	53739.18	47511.48	61339.8	49903.98	51498	41246.16	56560.38	61213.2	61993.2	39444	41570.7	40713.3	53649.12	46589.04	63157.2	53503.14	58833.18	50580.96	43514.58	51932.22	47438.88	46496.52	64078.8
Asn	11598.6	12392.16	13176.18	9915.3	13949.1	11625.54	11826.42	12005.7	12624.42	9792.18	9035.94	13355.7	10522.86	8122.2	10090.2	11499.96	12258.12	9434.7	8658.24	19541.28	12182.7	13906.74	13162.8	10674.48	14054.64	10808.64	13657.56	11161.98	9197.52	10986.78	12046.68	12233.28	10667.94	13523.1	12429.54	11555.7	9696.24	11775.24	16336.56	11333.7	11415.12	11036.76	12000.3	11650.2	11476.26	12191.04	12460.8	10250.04	10796.94	11551.38	11298.36	10395.36	10423.8	10940.34	13383.36	12622.68	8758.2	13932.42	12393.3	9973.8	11226.72	13065.42	18075.78	10769.7	11202.18	11932.38	10873.44	12143.58	11336.94	9747.66	10987.14
Asp	2509.938	8978.1	10912.14	3449.85	10922.64	8878.2	2654.172	2942.31	3020.91	2696.112	3016.038	14155.74	3129.54	4556.544	6918.18	3920.526	2648.19	1741.17	4212.576	2675.622	4081.422	7788.54	8940.66	2666.106	4807.17	4906.752	2573.058	3055.254	2362.182	3767.37	7259.46	3971.262	4972.038	7623.48	9950.34	6134.22	5570.67	4459.596	5553.93	2538.642	4646.454	4146.396	5955.75	4764.978	2701.812	3117.828	5284.8	2539.326	2804.622	3791.598	4927.794	3257.694	6447.36	3751.026	5415.066	7681.2	1550.052	7830.54	9169.5	6839.28	5999.724	4528.272	5277.81	5923.248	5180.31	4095.21	3026.496	2609.268	5598.708	4853.952	2733.546
Asp-Phe	253.332	375.5868	305.7426	346.7238	626.508	746.724	375.7536	392.145	260.6886	185.3382	690.15	1534.452	517.6698	783.81	2429.64	1061.49	429.279	142.9002	521.0862	644.238	354.4488	1887.786	2941.956	252.5328	1121.988	1298.598	362.625	534.4362	424.8024	1203.486	2197.176	936.024	1911.27	1756.044	1818.738	1731.534	1452.366	956.976	1052.916	284.2542	1124.67	930.636	1039.488	1222.494	224.4426	421.536	1034.262	283.5414	651.948	431.481	542.9412	394.0026	1712.742	538.8606	2407.812	2776.494	132.7338	2487.492	2519.04	1667.406	1103.43	569.1492	1084.698	984.096	2280.018	456.3972	273.642	362.97	1422.564	1106.112	291.1932
Beta-Alanine	676.536	2011.008	1883.466	895.32	1214.898	1528.038	680.01	884.514	1096.5	327.6696	568.152	2440.71	653.634	182.5542	1175.61	854.964	769.182	305.2242	1977.084	735.03	1312.908	1202.256	839.19	642.15	1672.038	669.096	5397.708	3548.1	901.68	2438.334	2758.932	1825.386	2428.416	4158.798	3717.39	1986.258	1788.474	3792.942	1811.802	4452.966	1272.114	953.916	1394.298	1435.686	1129.368	968.046	978.948	571.6272	912.534	852.66	687.186	1776.018	1816.554	1705.44	2055.768	2381.448	929.658	1534.152	715.128	975.114	710.994	2163.24	1082.964	1015.02	2073.504	967.74	715.758	2454.006	504.6	628.35	1414.23
Creatine	27609.18	29542.62	31154.76	26952.54	45589.86	24316.62	25452.6	16962.9	16333.8	25417.44	28392.12	35979.36	41565.78	23462.52	28678.26	41346.84	22058.64	30446.22	54659.82	49910.46	18379.62	23577.96	72152.4	41435.4	51942.18	32826.9	34115.58	23952.84	32544.18	22588.08	39355.38	33638.52	35091.78	30571.14	36410.04	66175.2	32014.62	33396.42	46563.42	44580.6	37099.14	30815.64	55897.86	30796.92	25812.18	27347.58	56764.2	46055.4	36044.1	35914.74	44575.8	34246.86	45173.64	32573.22	40593.24	26734.2	22323.6	46825.8	35013.54	45562.38	46455.54	24743.4	41495.28	25741.8	47955.78	37026.3	40504.32	24054.66	35547.96	25428.18	22277.22
Creatine-Phosphate	0	0	0	0	0	0	0	0	0	0	0	0	4938.924	0	0	0	243081	27033.66	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	46371.72	0	0	0	0	0	0	0	0	0	0	0	0	0	51413.7	0	40550.82	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Cys	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
D-Alanyl-D-Alanine	0	0	0	0	49.57812	58.34568	44.75652	0	0	0	0	64.3638	0	0	0	0	0	0	0	0	30.207	48.55956	0	0	0	0	0	42.28608	67.7568	0	0	0	0	0	0	51.786	0	30.0279	0	0	0	0	0	0	32.93208	0	0	0	0	0	0	0	0	48.75906	0	0	0	0	0	50.75598	0	0	44.0028	0	0	32.3193	53.17674	0	0	0	0
D-Homocysteine	248.1462	238.4754	277.0332	219.8454	188.7642	365.8818	227.6376	388.104	281.8548	257.2128	481.6872	270.75	309.7998	296.7552	215.7018	169.2954	338.0748	205.5444	233.6982	320.067	270.9954	227.9562	260.5392	332.1492	368.6292	224.1228	433.23	333.4344	202.3674	272.5194	210.459	471.1746	273.0642	331.6458	334.0776	225.681	195.1098	232.2114	199.6206	270.0264	209.9838	217.2204	294.9318	240.3528	192.6636	307.677	255.9702	287.5404	288.7722	348.0504	291.0534	410.9508	305.0892	323.4072	373.9692	221.5026	238.1646	245.5872	315.1392	237.4548	262.2504	267.8172	213.8562	306.7614	234.789	344.6592	271.6614	419.4972	471.8886	183.4662	228.0744
Ethanolamine	1200.12	1594.242	2156.058	968.778	1585.77	1483.62	1066.002	1294.788	1061.484	1058.238	1174.584	1487.952	1151.844	1018.134	1305.456	1134.246	1195.296	976.638	1000.416	1010.61	1062.384	1059.09	1602.99	1378.416	1278.48	1311.726	1179.45	1227.33	1045.05	1148.316	1637.058	1263.336	1505.682	1501.818	1824.702	1263	1289.154	1183.122	1202.238	1335.282	1317.63	1212.648	1381.062	1154.388	1009.158	1016.952	1566.006	914.982	1029	1173.276	1178.88	1305.438	1384.146	1117.236	1305.462	1293.732	927.174	1504.092	1504.326	1338.468	1156.332	1337.46	801.102	1013.61	1073.304	1112.97	769.038	1132.992	1099.848	1344.672	1050.858
Gln	1042398	997482	897324	861228	798306	873216	923886	1006182	863340	936420	890616	773826	877422	819762	922806	819888	1046688	1066914	829500	963096	920940	937896	1042470	1099968	912864	1002078	980004	902364	979740	887580	890310	919410	806328	843246	883494	951708	795390	794508	965244	589912.8	969276	1026012	1068168	968634	997872	881694	980382	993384	957894	924594	950352	944922	793698	930738	977394	961518	940902	725616	964632	872976	920088	1038936	938436	883326	933660	920232	871932	1012062	806316	856068	1117734
Glu	65541	200118.6	197297.4	88092.6	209785.8	174855.6	88506.6	80557.8	48303.6	88831.2	64215.6	273340.2	80150.4	66144	165439.8	68605.2	57619.32	43442.22	153266.4	69969	113604.6	145380	301032.6	83560.2	74309.4	119498.4	57499.5	62160	42999.96	75882	166996.8	99075	181936.2	201228.6	295978.8	191409.6	159606.6	122466	132457.2	54071.94	120468.6	118320	120043.2	141513	61968	113500.8	104734.2	57923.16	105021.6	82846.2	85414.2	121363.2	196079.4	101411.4	186741	178261.8	37797.9	193867.8	195044.4	148503	128156.4	120429.6	68535.6	107157.6	142600.2	82920.6	117805.2	62599.8	183022.8	133782.6	71264.4
Glutathione-Oxidized	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Gly	36161.88	29627.28	30043.32	23880.24	28217.34	32629.56	33983.52	28975.56	22806.54	23985.12	39904.8	32542.8	45855.78	20997.48	29357.82	22227.18	26184.12	21662.4	20100.84	23371.26	24937.38	29454.18	26290.56	25546.56	28818.84	31867.86	29420.82	28609.26	24818.1	25975.92	29677.8	25381.08	17692.08	25629.78	30799.26	26679.78	20708.34	27966.18	40024.62	30912.36	21958.32	22455.72	24594.6	21345.9	27450.66	25478.22	37481.1	23787.18	21719.04	26637.78	31221.66	18869.22	21240.54	23044.08	20202.18	26187.84	24099.12	27335.16	24524.04	34861.56	29719.98	22721.46	31318.68	24174.96	22210.02	27757.98	23388.3	28948.08	21980.52	16499.1	19731.24
Glycyl-L-Proline	47.69958	56.86896	48.9669	44.14026	91.3854	49.3788	57.8598	0	0	46.86696	49.71732	46.73634	48.31506	45.86076	53.60028	46.64712	45.88524	53.385	52.27128	44.74464	49.7049	50.91198	60.6612	51.88842	50.87796	51.35868	56.50572	86.9856	47.12376	49.97604	61.1664	52.94334	52.71864	67.2492	55.5741	68.799	56.98992	56.65782	51.86292	0	43.80156	48.8319	51.64404	55.7694	50.41608	47.59344	53.6448	45.00882	71.1588	46.81254	46.17264	73.11	46.06128	53.034	48.09414	49.86894	50.3718	51.08208	49.74378	55.06278	45.64068	50.25954	50.16726	45.25416	55.78656	61.5006	47.0601	49.61574	47.68992	55.19766	51.3
glycylphenylalanine	182.8524	155.874	182.1972	406.062	135.6672	237.57	384.8094	306.5694	193.3878	228.2448	274.7982	625.668	205.212	154.1184	271.8204	249.9126	302.7462	112.9266	200.6388	157.1694	101.9832	296.4732	372.0918	137.2434	179.4366	253.968	96.3468	125.373	268.0404	230.9286	377.3214	275.3892	234.3072	278.0556	193.4448	238.383	148.2744	207.2508	285.3384	146.9052	184.902	251.7102	134.7882	178.5666	83.0568	138.3528	227.049	125.4186	286.1724	180.2952	113.1732	80.3244	254.6448	108.5352	315.0114	239.5776	91.0728	374.3688	447.726	245.0694	160.5834	118.4982	301.212	339.3246	179.9394	208.3338	191.5002	114.7638	248.9898	245.6148	107.6148
Guanidinoethyl-Sulfonate	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
His	48718.86	46698.18	49871.46	36736.68	52355.64	46571.1	47467.2	53026.38	43976.28	44300.22	24778.56	56090.82	38217.18	34221.66	44336.64	39188.28	45983.58	47590.56	42304.02	43141.92	43316.22	61860.6	55892.22	56473.02	52086.3	44498.46	47441.16	43716.72	47951.16	40096.14	41548.56	43639.44	40503.3	46439.52	45817.68	39540.48	41475.42	46782.18	46121.82	21914.4	47260.56	49926.72	49704.78	42923.4	46981.32	45821.7	51338.04	43931.34	54609.66	44532	44259.6	42427.86	39177.48	42265.8	54899.28	46000.02	38054.46	38655.9	45787.5	54431.04	41564.1	55321.8	51630.18	45203.22	46679.52	48453.9	43104.18	45262.68	40739.16	52229.04	54067.56
Homo-Arg	2730.33	2809.728	5932.224	3039.384	3759.324	2989.578	3262.8	4199.628	4187.808	2967.984	1287.648	2364.294	2228.664	1807.146	2332.368	3439.038	2776.926	3079.74	3282.378	3150.72	3383.676	2774.412	3590.874	4420.344	2867.232	2899.44	1777.56	2246.784	1515.522	1937.994	2454.342	2469.36	4082.106	2368.878	3332.466	3047.4	2371.836	2168.724	2258.172	1531.476	3692.532	2804.868	2871.54	2925.588	2679.366	3306.48	1902.816	3038.574	2123.232	2243.82	2347.23	2630.46	2472.804	3270.846	5483.556	3432.48	3288.162	2228.076	1713.024	1841.43	2308.734	3667.77	3322.962	2147.286	2732.046	2572.32	2328.162	2837.784	3038.97	3207.42	4339.842
Homoserine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Ile	27424.44	28558.86	30112.74	27205.5	34576.74	28552.98	34668.36	32607.42	32982.12	27665.7	20936.64	33371.88	26282.88	22178.82	18429.96	25249.02	21493.62	21441.06	21252.66	34110.78	20370.24	17781.96	44282.4	32492.46	23084.46	25890.42	28866.36	39127.44	23322.6	35720.16	23491.32	40908.06	47230.38	39673.32	46768.68	56335.74	24704.16	29644.32	23580.9	50241.66	27322.02	27669	31232.22	45977.88	20685.48	41340.9	28933.38	18511.08	34177.44	35555.16	18975.3	34730.4	33423.84	31283.64	29962.44	38390.76	21018.06	30261.9	23102.46	28734.24	18468.66	33165.72	30434.7	23883.66	32187	38079	23498.76	25900.26	21824.82	21530.1	22140.6
Kynurenic-Acid	0	0	0	0	0	0	0	0	0	0	0	0	0	2.612424	0	0	0	0	0	4.017318	0	0	1.909938	0	0	0	0	19.96842	0	0	0	0	4.358604	10.31256	0.4626372	1.49691	0.72165	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.712434	0	0	0	0	0	0	0	0	0	1.652568	0	0	0	0	0	0	4.876074	0	0
kynurenine	556.752	356.7336	559.5738	464.3886	626.376	838.35	772.866	544.074	468.0522	432.9708	741.06	469.3224	478.851	403.1694	655.596	732.816	501.6432	379.872	664.14	692.508	639.984	682.2	918.366	481.7856	547.0728	346.2324	531.1086	703.722	531.7044	482.2152	746.886	704.442	874.878	418.251	789.108	605.472	495.8316	529.7742	710.538	777.132	613.89	788.514	616.062	783.792	699.48	581.7174	534.924	433.7868	410.217	416.4936	491.1192	872.922	762.972	591.6516	647.364	804.09	600.732	540.7872	540.8808	465.9936	612.432	766.302	577.3038	413.6862	718.794	414.5064	432.6084	551.6382	587.088	471.0642	538.5666
L-Carnosine	1338.756	1347.072	1345.242	1332.504	1374.21	1340.784	1329.708	1344.204	1336.998	1323.954	0	1329.678	1313.172	1301.214	1299.03	1313.262	1312.65	1309.284	1350.234	1354.164	1367.148	1344.156	1394.142	1344.402	1362.21	1361.856	1323.51	1399.188	1288.86	1275.876	1320.006	1326.792	1313.148	1333.038	1337.49	1350.954	1316.646	1285.404	1274.838	0	1314.558	1330.224	1325.916	1373.706	1311.282	1323.708	1360.284	1318.44	1332.054	1320.066	1308.75	1320.36	1322.334	1318.86	1383.462	1373.646	1357.104	1296.852	0	1349.25	1321.83	1360.344	1323.702	1330.962	1332.576	1367.754	1294.746	1338.246	1364.796	1359.222	1354.608
L-Citrulline	123499.8	110081.4	76501.2	103645.2	86626.2	85356.6	99246.6	80164.8	81234	89936.4	124333.2	85164	111334.2	96268.8	71098.8	160412.4	112792.2	104715.6	104815.2	109744.2	101859	160035.6	169296.6	135232.2	83845.2	99971.4	90079.2	114755.4	119013	94933.8	81622.8	141429	148036.2	88390.8	86874	133572	70891.8	98476.8	172734	47512.08	71130.6	95249.4	138842.4	79966.8	99365.4	119992.2	103612.8	97550.4	78739.2	112852.8	152747.4	129817.2	84547.8	111741	85738.2	94069.8	145634.4	86247.6	95789.4	109068	79667.4	116968.8	88211.4	85192.8	113926.8	107337.6	115245.6	106195.2	149766.6	64622.4	124503
L-Cystathionine	126.7788	14.27682	111.4362	91.083	169.2978	81.132	418.3458	44.4906	312.8664	64.5168	55.55022	98.0148	158.565	26.89764	158.808	291.7788	143.9064	24.62922	223.9128	238.2438	267.7674	105.9342	240.3	71.1342	44.03508	44.57592	63.7488	164.8686	0	383.148	96.7188	446.9292	375.9546	190.4274	714.534	325.455	45.13182	155.1768	44.62212	209.9526	133.1898	114.1956	70.1718	296.0598	145.3836	144.0954	118.3512	40.0716	203.9826	99.9096	78.3984	246.6798	79.6182	144.081	96.5892	338.1492	146.916	105.5784	109.6266	9.89418	214.4904	339.2304	291.4356	144.6708	180.5346	100.3182	9.4062	164.1588	115.5342	36.74622	63.4512
Leu	40691.4	42437.04	56418.54	36984.84	51725.82	45655.08	47586.36	50321.82	50026.08	39237.84	31163.1	46351.08	37956.18	37738.8	36416.58	43232.58	38790.66	39497.22	31540.38	43637.52	36172.86	31103.76	75383.4	55370.58	44699.4	41986.98	44593.68	52500.12	35512.38	51466.5	44595.72	58495.62	66265.8	57682.68	86040	80542.2	38458.98	45637.92	34322.64	66406.8	49010.64	46390.92	52147.08	68500.8	33235.32	56768.58	41125.2	32164.14	57111.9	48549.6	35822.1	49801.14	52101.12	45182.94	54903.6	55943.04	31357.14	49031.94	44617.2	50902.86	30069.78	54483.18	42325.14	31312.44	47357.46	49327.68	34557.48	36440.64	39215.58	40709.4	37831.32
L-Homocitrulline	539.1306	415.6764	734.91	363.705	521.3232	533.682	861.504	526.11	564.3528	388.7052	414.3504	600.93	547.0698	556.9056	307.5216	1277.328	444.5238	306.6072	842.328	850.32	350.3232	812.466	759.648	454.614	820.926	579.9948	281.8938	368.496	219.4002	855.702	1323.39	631.836	447.978	843.348	2300.496	202.2924	448.8558	598.6164	509.4744	134.5836	458.5356	561.1176	715.992	640.008	695.46	579.825	420.174	310.704	334.854	553.305	456.8766	428.3586	472.383	1118.772	461.1102	657.12	769.662	251.4564	368.5674	325.293	712.068	890.952	486.2922	484.7862	630.36	597.9594	295.245	480.1284	629.478	481.3386	494.9874
L-Homocystine	0	0	0	0	0	0	2328.12	0	0	240.7044	0	0	164.4714	0	0	0	0	0	0	0	269.0544	0	233.1414	0	0	0	290.5626	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	186.3432	170.397	0	280.4742	0	0	0	0	0	0	0	0	151.2654	0	0	0	0	0	0	140.9646	0	0	0	0	0	0	0	0
L-Ornithine	80322.6	83972.4	59737.68	88650.6	80632.2	85401.6	132852.6	77208	82417.8	65310	55475.58	145484.4	104793.6	78318.6	127002.6	108733.2	105346.8	85957.2	114076.2	164088	146913.6	186618	184446.6	125381.4	152805	137087.4	118488	121899	106933.2	114333	159483	214539.6	193683	158988.6	241260	187203	247941.6	110331	143028	53677.98	113437.8	153599.4	148582.8	173064	92405.4	141171	160005	123208.8	75771.6	131853.6	126369	171562.2	135575.4	103131	187641	153991.2	122451.6	165471	91055.4	196750.2	166811.4	165247.2	143788.8	98711.4	96711.6	126211.2	87276	116434.8	207544.8	88268.4	126415.2
L-Pipecolic-Acid	204.0396	306.714	264.165	185.0472	243.2112	293.9886	193.7802	212.745	326.6076	184.8666	352.5288	257.2398	233.3814	245.4666	279.9048	329.0526	202.8162	178.3218	362.2914	239.1042	327.6954	217.6272	262.3422	346.626	249.7992	134.022	221.9832	313.752	203.3628	286.4394	336.9972	320.931	955.908	546.8262	206.1018	252.1902	287.2368	290.2386	420.309	477.0222	212.5932	252.297	581.2644	273.2124	289.9992	277.098	232.905	524.7582	506.1414	184.404	209.2026	278.0172	359.694	415.0818	278.934	161.652	147.417	325.614	604.326	301.9764	537.7524	236.2512	156.5532	177.7032	343.3974	177.357	208.8162	304.0206	359.0028	215.3886	160.7418
L-Theanine	0	0	55.37898	0	0	0	0	0	0	0	0	0	0	0	0	0	284.43	0	403.1436	0	83.157	0	75.549	0	385.8096	0	0	525.93	0	119.7108	239.8878	0	57.97812	0	72.2184	0	0	0	502.791	0	0	0	58.43538	54.82986	0	0	0	0	53.2011	46.40592	0	0	0	0	0	0	0	0	0	0	0	39.73302	0	45.22938	0	42.95166	0	0	0	0	0
L-tyrosine-methyl-ester	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2780.886	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Lys	44332.92	45406.86	59940.6	49525.26	59130.36	45715.14	52622.04	52152.54	53936.88	34481.82	21626.46	40776.06	47120.94	35568.78	54813.54	54842.76	57449.7	47429.4	44592.66	64501.2	61966.2	44045.58	67176.6	52842.78	72361.2	43151.22	30779.76	41320.68	35832.9	52246.14	50858.7	62301.6	57603.6	62914.2	83787	63278.4	52038.66	43831.08	47717.64	39142.02	61284.6	58345.92	59812.56	71023.8	43611.12	65116.8	56942.46	54613.14	56659.74	49191.24	52977.84	55135.92	62437.8	49654.32	65630.4	59959.68	32363.82	55678.74	59593.2	61125	53824.38	78564	65010.6	42045.6	59455.98	51690	47900.64	48839.1	64854	45598.02	42203.94
Met	968.784	1223.616	1329.102	773.106	1334.604	1106.568	892.728	1036.404	930.468	950.628	651.198	711.864	663.822	519.2148	788.604	1124.154	961.344	781.824	607.398	1259.88	837.252	534.8352	1447.488	935.214	1391.874	923.484	1105.854	1200.714	879.258	731.49	896.556	1420.74	1357.35	1437.93	1263.156	1621.716	624.294	967.494	1166.322	2165.88	1018.356	957.972	1050.252	1429.866	817.224	1316.346	1068.882	730.92	1179.636	779.868	887.838	1204.878	924.084	1027.908	1360.35	1136.736	781.056	1065.234	1052.76	752.994	716.916	1126.188	1480.818	744.576	1145.358	751.938	839.37	1027.326	785.256	971.58	911.664
Methionine-Sulfoxide	292.8936	276.054	350.7462	352.1628	403.5972	366.5382	295.4904	338.7708	369.7956	299.2962	309.6786	417.615	406.3602	312.3678	352.68	433.419	335.0328	277.5852	519.9228	485.9844	412.7316	382.9086	436.1616	291.8658	361.6356	355.7946	429.0474	471.6546	473.5014	378.2694	576.7104	523.6488	493.3446	588.4404	569.5566	587.4354	390.3354	396.7164	497.5182	471.0714	455.1546	428.5776	396.9696	479.5332	424.944	405.5556	398.235	315.2088	382.2456	403.845	396.7482	521.9622	318.8544	352.6116	446.6076	405.9366	409.0032	422.5932	434.094	394.356	311.2506	333.0816	632.412	385.8258	478.7958	396.729	443.3892	445.7958	347.1786	338.382	340.665
N,N-Dimethylglycine	460.2126	425.4114	926.832	1103.658	627.408	584.9016	572.2488	819.09	964.014	307.8882	516.7746	803.676	512.07	651.348	693.582	537.4104	807.084	516.738	893.682	836.67	623.622	996.528	901.272	462.384	633.864	552.4398	818.97	704.658	649.206	673.338	1010.82	1160.952	1184.424	698.784	1117.11	2015.892	699.834	690.114	571.3338	849.516	621.168	760.422	748.722	690.3	660.738	1166.064	837.336	514.9908	572.5716	627.114	504.3132	999.486	911.412	575.9016	694.884	948.138	1342.71	582.657	656.172	369.966	576.4554	794.148	610.272	350.5476	850.278	639.324	570.3732	1011.99	613.8	584.8308	855.084
N6-Acetyl-L-Lysine	267.8874	257.7606	322.1964	259.6344	233.0844	269.8614	232.0938	285.075	263.235	225.186	348.1464	340.2342	261.9504	194.7756	277.314	300.2892	241.5342	213.8922	321.3156	287.964	243.462	272.4816	361.7346	256.089	317.631	238.8024	324.7224	446.745	337.0542	307.4538	368.5524	338.8368	444.669	403.437	428.4	435.552	319.9482	323.1354	329.8788	469.7916	240.5148	297.3114	247.8198	347.2842	274.2726	307.6368	283.4544	222.621	248.1786	250.5768	236.5464	293.2284	306.8958	301.398	240.0072	282.6402	262.4418	294.747	287.4996	249.3228	247.095	293.994	338.2176	213.2748	367.2432	257.907	229.5864	286.8618	321.063	210.9696	257.5374
N8-Acetylspermidine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
N-Acetylaspartate	522.8034	540.6354	531.3846	320.5176	515.4558	418.0674	365.547	457.6776	368.5536	473.631	511.5132	427.3164	557.9328	526.557	400.5666	580.3104	452.2128	350.0646	304.0296	414.45	453.2478	695.022	459.7974	317.289	576.8268	368.9646	614.22	288.7938	516.5598	470.2704	579.3372	483.8244	351.0684	671.448	325.2192	426.9852	254.5848	499.026	632.07	555.9336	303.3666	353.0478	363.1494	385.3212	505.8414	429.711	648.642	456.7998	363.1182	449.883	654.63	610.608	300.3138	336.8316	251.0418	294.2736	463.4376	396.7878	560.2182	347.532	482.859	415.2906	316.8342	345.318	478.215	370.185	390.039	353.8566	504.5874	443.9586	342.8952
N-Acetyl-L-Tyrosine	43.89264	55.87008	54.99882	35.72574	52.97064	35.80392	18.02166	50.75052	16.23876	32.03334	36.14718	26.32782	12.33336	35.55756	30.04782	21.30468	34.10916	26.04966	14.20224	62.1006	21.69144	15.6585	49.45866	58.46196	31.86756	42.19368	47.7903	71.3826	40.66422	14.7978	47.15922	52.98006	68.9304	35.6253	39.10062	70.329	12.56106	48.42882	31.88838	76.1322	52.2714	49.9791	52.44906	74.6424	22.15926	53.98152	27.5172	49.56072	40.73106	11.16432	26.48778	56.5833	48.95298	27.26448	33.81066	50.51286	57.82326	60.8622	39.68718	33.71784	18.63984	45.28782	24.89034	17.66496	45.38946	17.54562	50.56716	35.38992	19.75374	65.2068	56.80116
N-Acetylneuraminic-Acid	3974.166	5575.56	5498.052	3994.566	6650.7	5544.48	4641.162	3908.082	4035.798	3931.902	4432.266	8016.3	4992.444	4639.08	6554.28	5386.65	4423.566	4999.728	6369.18	4201.506	4729.206	5731.602	8441.52	4407.834	7216.14	5373.084	4712.742	4790.202	3784.272	4105.242	10709.7	4353.966	5833.434	6045	6670.86	5836.32	5308.566	4420.59	6203.52	3025.452	4716.33	5028.264	4925.34	5250.846	4944.576	4511.802	5985.078	4113.246	4914.12	4708.722	5338.59	5635.812	5590.11	4750.374	5424.954	5496.564	5620.752	5078.178	5768.166	5909.622	5400.534	5801.838	4880.472	4230.366	7541.46	5017.704	35561.88	4473.87	6224.22	5158.218	4054.368
N'-Formylkynurenine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
N-Glycyl-L-Leucine	1.436742	10.71942	7.00584	21.04278	17.46348	2.45841	13.22118	0	7.764	0.12411	23.14956	76.0434	21.06966	51.10656	46.87872	62.5566	2.513928	15.49314	51.0654	44.64492	27.88536	95.5794	82.752	0	53.32344	63.6072	64.4508	67.8348	2.178366	60.6018	100.1664	67.4664	39.00858	98.8362	37.20012	47.50158	45.51606	79.8684	103.4754	55.01172	45.70878	60.7284	69.0486	27.04014	0	3.04479	163.4706	14.37258	32.35932	63.087	39.2241	21.27768	57.0954	1.283964	77.2278	72.3264	0	142.482	73.3812	136.3932	51.7236	30.76488	71.1582	35.57436	41.40894	71.3142	31.21416	12.4185	43.02816	89.7768	5.255652
Nicotinuric-Acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Nα-Acetyl-L-Arginine	250.8504	343.0782	270.9024	281.949	347.8158	361.7874	354.6564	221.4	149.9094	239.2914	228.7638	278.3586	235.6458	153.0588	199.1328	339.8106	281.7474	174.6672	224.4918	588.4122	221.067	335.1882	442.1958	355.413	149.436	249.7692	205.9644	220.4586	238.6254	273.2394	121.3032	222.189	306.0888	215.9244	192.6858	325.7034	140.5038	182.472	363.5622	109.9494	263.8614	254.0748	283.1262	272.841	187.8972	272.4456	192.93	235.8222	293.0706	211.566	304.56	312.1614	275.6448	347.6016	375.9486	352.2618	364.5024	258.1998	178.4124	232.4106	441.8904	267.5844	384.627	340.101	361.5528	273.3402	296.0616	290.5518	344.7054	204.7404	350.6814
Nα-Acetyl-L-glutamine	618.078	577.02	268.179	260.9988	194.7954	293.0316	137.8884	588.0144	0	218.8092	973.764	213.3588	390.7554	612.936	301.3428	439.9968	897.36	538.0734	393.4086	858.096	288.1452	209.8776	350.9106	889.65	65.1912	713.592	484.0668	884.868	810.642	194.8578	639.426	248.8986	317.6448	261.6468	309.5478	470.583	164.7156	601.356	458.133	843.48	581.1978	421.8504	946.974	350.8482	245.4894	435.3186	393.4248	707.43	398.832	298.6152	205.176	462.513	428.9922	609.102	485.1216	555.4296	459.9918	475.3662	972.378	342.0738	190.3044	691.254	172.7094	346.11	326.7258	321.3858	308.2236	561.5796	142.8576	394.458	773.736
O-Phospho-L-Serine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
P-Aminohippuric-Acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Phe	12110.22	15138.06	18674.64	8898.84	20395.32	18693.72	12517.14	12037.44	12504.12	11979.54	15791.28	18035.16	11207.52	12278.58	12837	15429.06	12349.68	11201.16	15280.2	16324.44	10904.28	14566.32	22204.68	14548.98	15425.82	14129.28	18940.02	16848.72	15009.06	14624.16	17509.74	22664.82	21457.62	19839.18	22151.16	22498.92	12468.84	18283.2	18054.24	19459.44	15308.82	17160.06	16393.02	17927.94	12370.56	17814.3	14887.2	11089.26	16494.6	10594.02	14307.84	14794.68	14954.94	12780.84	17642.64	15637.86	12543.66	19700.7	17586.12	15236.22	12344.52	15329.76	16690.68	10051.02	17876.1	11655.78	13022.64	14134.2	14335.2	14578.32	12398.28
Phosphorylethanolamine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Pro	62729.4	53135.22	48451.98	55766.04	60436.8	52658.16	77294.4	74586	41409.84	44193.42	44738.16	52573.8	75543.6	26377.92	49474.68	55699.14	40561.26	49830.6	43200.3	52630.2	40086.42	63386.4	90762	102551.4	43147.74	45703.44	89013	95785.8	67909.2	48567.12	74742	113841	80981.4	48649.38	73411.2	104016.6	96414.6	65997	68835.6	79850.4	54752.34	57152.28	49314.6	74289	55310.1	65355.6	47944.38	42817.92	62028.6	63382.2	58842.6	70596	46430.28	61831.2	52177.8	54309.18	53557.86	57703.38	57831	56359.92	76028.4	56936.88	48650.94	53775	88330.2	60916.8	72216	56952.06	45393.42	41309.76	49155.78
S-(5-Adenosyl)-L-Homocysteine	423.453	669.714	814.914	378.3264	971.544	711.534	534.3498	539.1594	435.8286	416.0634	346.1508	469.0692	408.8016	357.999	366.9984	387.5202	375.5028	350.0232	408.1656	372.6282	410.3424	536.541	651.648	407.1036	432.0858	453.7128	352.6824	392.2302	319.0176	355.5696	384.2724	425.9808	435.2088	450.8268	537.9636	461.1072	384.2574	384.6216	394.3512	306.7956	412.2954	444.2892	459.4116	418.7184	401.8872	447.4572	454.0386	366.645	408.9102	401.1558	363.2268	397.4166	399.2556	386.5116	417.8202	478.7484	395.2398	395.0982	388.5192	446.7882	474.0894	478.4346	406.323	413.5806	414.2982	392.235	337.6578	357.06	551.0916	416.2242	443.5908
Sarcosine	173.004	226.5432	254.1108	217.425	248.8614	223.5558	232.9356	251.8746	391.2906	148.8954	0	277.2882	178.9818	254.565	235.503	304.6716	278.3352	260.1042	182.8062	308.0196	178.5978	219.0726	325.0452	184.1514	323.6394	0	263.544	272.274	237.3726	546.9876	375.0528	315.3342	369.975	452.043	401.2578	397.1268	269.9082	240.2874	0	455.8158	193.9164	210.2028	248.8458	275.0544	216.1122	244.6434	260.817	181.7454	240.1092	267.1176	230.733	415.29	282.1296	207.4332	312.1686	370.5498	233.6604	0	216.234	220.7328	237.0348	300.9546	308.4096	130.0698	304.9902	259.0074	319.2054	449.0262	228.597	0	204.3774
Ser	26255.1	27475.26	24765.06	21352.38	28414.44	20914.38	17924.1	24350.1	19231.92	20440.02	15539.1	20485.44	19887.84	18729.3	18750.66	15578.64	20008.08	21160.62	16305.84	17903.46	23182.2	17127.18	24056.34	13125	26135.52	26307.66	26998.62	16949.04	20625.18	18485.4	21629.82	23631.6	15194.28	22941.3	20525.7	21482.46	18865.02	18919.38	25276.08	25951.14	18085.14	21394.26	18805.14	17865.9	18439.02	16187.28	22724.94	18812.46	15370.26	19296.72	17491.56	15019.5	17904.42	18455.52	20742	19412.04	15818.82	22777.8	27029.88	21979.68	22312.68	15319.08	25399.8	18921.6	19029.36	20489.34	16923.84	16691.76	22004.58	16074.78	14582.58
S-Sulfo-L-Cysteine	569.3892	625.932	570.3768	574.0116	670.44	777.378	527.6166	775.668	1100.166	595.5138	811.05	895.77	759.12	1092.006	1031.064	834.096	745.548	753.228	1108.032	903.126	810.294	879.828	1017.762	718.8	456.846	548.9778	535.2888	768.99	594.807	850.5	915.708	665.112	972.198	1021.656	3561.252	514.6014	662.598	703.224	863.766	853.956	529.146	597.7464	978.114	990.456	512.301	842.106	641.676	563.2704	588.0324	1030.182	907.11	698.778	850.122	965.322	551.1312	818.202	384.378	1636.764	887.232	1516.53	668.916	958.914	446.0808	475.9194	701.82	991.062	884.868	984.294	977.604	763.368	489.1296
Succinic-Acid	74033.4	34057.02	48095.7	85435.8	63839.4	68180.4	126915.6	43318.38	210776.4	33372.36	32816.76	109645.2	67118.4	82614.6	134991	176279.4	69139.8	113026.8	171873.6	68329.2	143972.4	197244	53371.38	34939.86	129620.4	32578.14	93985.2	87115.2	45076.8	168287.4	57494.1	83042.4	88507.2	127117.2	106174.8	50125.14	109554	178560.6	56980.92	23991.06	55264.5	53750.76	57132.36	58486.98	101277.6	65608.8	34250.94	62995.8	73266.6	94307.4	186288.6	96988.2	104185.8	72199.8	46480.86	74420.4	63483.6	30154.14	35240.94	70134	96982.8	67463.4	49498.92	58764.3	57621.96	97526.4	82831.2	72157.2	64719	59461.74	73847.4
Thr	26970.3	32518.44	23297.46	30436.5	35968.14	23383.5	29173.56	21609.42	20767.8	22992.54	15868.26	18562.32	23128.56	12698.7	20124.42	23624.04	30324.78	22469.04	17524.44	26819.34	29420.04	22117.44	30180.42	19964.64	23699.7	21745.14	28610.82	23421.96	20306.04	21866.16	22844.64	27054.66	21592.2	25449.54	25974.42	33145.14	23253.6	23518.56	32865.54	46586.76	25198.68	23952.3	22672.38	30181.32	24475.92	22712.1	25377.96	20377.92	24093.96	23164.44	21404.82	20214.06	21037.08	31880.88	31326.42	25885.98	23986.5	28179.24	22263.24	23425.32	28429.32	23579.52	43300.38	29036.04	22444.32	23983.56	29328.36	22986.54	26473.2	19017.12	26667.54
Trans-4-Hydroxy-L-Proline	3622.896	5500.662	5160.054	4557.81	6163.02	4076.082	8735.16	3369.216	3178.272	3249.21	4405.374	7129.68	6282.84	3605.538	4909.242	11483.52	4654.668	2751.612	6420.24	6380.4	4902.474	2460.84	9725.46	5628.468	6897.48	9867.48	4521.798	5544.876	2960.58	11690.7	8106.54	5082.6	4066.032	5792.79	8524.02	11007.9	5674.77	8429.16	11339.1	9511.74	3578.4	4421.49	7210.62	9578.28	4115.256	2711.28	4100.91	5598.21	4106.796	4760.13	4004.124	8969.94	6352.68	12656.34	4068.714	5788.374	4920.594	5029.53	2764.014	7713.3	7695	5685.048	4664.892	2790.504	6287.22	4973.988	2950.47	4169.424	2864.694	3346.416	4136.388
Trimethylamine-N-Oxide	497.8938	134.1786	109.9692	158.1888	177.273	169.0518	551.8488	35.49114	400.5936	274.0866	294.0198	218.208	574.5468	329.694	315.4566	776.856	369.489	60.3672	682.278	366.816	168.7926	478.0932	1138.794	170.2854	328.2354	6.82902	251.9208	264.4116	151.5282	335.5578	579.21	177.5526	881.13	104.2812	940.47	1760.226	313.6404	117.3312	348.6042	348.3066	232.9788	290.4588	554.8602	654.222	388.9302	429.354	179.2254	898.812	294.006	516.753	194.6214	182.9568	150.9162	195.5334	142.8756	258.1566	184.3206	95.1246	126.6246	244.521	141.4008	337.6398	251.5194	110.1054	392.1462	548.4144	460.8846	270.639	394.497	162.18	30.91098
Trp	29880.06	27989.94	35670.42	27309	30517.98	27519.36	34847.7	26271.9	24611.22	33505.86	29236.26	26101.8	22584.24	22011.66	25264.68	30234.48	27743.7	23993.4	25301.46	30057.6	25063.62	25306.44	36961.32	28996.26	30691.68	24191.88	26356.38	31760.52	26183.64	26189.22	30373.26	35568.54	38374.8	36688.68	31825.32	33936	21295.92	34345.56	34422.72	39985.62	30746.22	34452.84	32962.08	38915.16	34605.66	36526.02	36514.38	27266.1	42319.02	30517.08	23573.46	37440.18	33888.54	31060.08	34063.68	33640.68	29027.04	33795.72	27015.12	27658.44	27193.86	32986.08	31593.84	22452.6	34927.38	30956.46	31125.72	29576.88	22180.44	26316.18	28312.38
TRP-GLU	1717.47	5430.48	6527.64	0	10705.56	6049.02	3432.96	3279.798	1816.524	2498.7	0	4887.6	1324.548	2070.93	8899.2	1835.226	2001.81	1666.638	1927.65	0	1313.928	5627.61	5149.932	2440.032	2841.174	2410.164	2592.156	3855.078	0	2861.88	5040.636	2808.504	2289.276	7077.6	5212.848	3737.682	2717.538	1622.754	4832.91	0	3134.694	3306.384	3145.596	0	0	0	1690.776	0	0	0	2411.682	0	3384.996	1183.77	4881.42	2929.98	0	6449.88	4268.052	2429.358	0	0	2676.726	2130.516	0	0	0	1033.44	5079.27	0	0
Tyr	10659.84	14969.94	16347.3	10972.32	22311.9	13622.4	10764.18	11637.96	13036.5	11707.62	13462.14	12963.54	10318.68	9734.58	14167.74	11729.94	12084	11493.84	16613.04	14372.34	13507.92	11980.08	22416.12	15773.64	15565.32	13102.8	16155.18	17316.96	10628.28	10440.12	14428.26	24105.18	21672.42	15673.68	20461.92	17750.76	11755.98	17879.94	15791.94	22780.5	16194.06	15053.4	13078.98	20074.5	10396.08	16244.82	13149.48	12267.36	14523.12	8983.32	14578.56	17673.84	15841.08	11762.22	17237.58	15763.74	14848.56	18268.32	12525.96	13441.86	11673.3	13297.56	18422.88	9156.6	15370.92	8926.14	17890.2	12076.98	11855.7	16973.16	14517.12
Urea	388508.4	272610	366355.8	380322.6	334755.6	300141	538200.6	294518.4	432282.6	214072.2	376051.2	431187.6	493044.6	590662.2	523262.4	740772	339711	396342.6	565980	552144	321801.6	502822.8	602034	402519.6	473326.8	342984	449952.6	483732.6	412712.4	632166	436735.8	467598.6	508647.6	440511.6	447088.8	410560.8	507513	615348	371654.4	524739	318487.8	481434.6	523853.4	478386	446584.8	441414.6	524104.8	385017	356058.6	423195.6	466470.6	492166.2	451537.2	562438.2	449814.6	420236.4	415141.8	279238.2	308849.4	384562.8	363716.4	545425.2	288076.8	230290.2	482727	422267.4	429355.2	451969.8	419271.6	395875.8	415673.4
Val	42603.54	44622.42	56139.9	44554.74	57788.16	42810.96	48267.36	48276.18	58491.24	42218.82	44469.78	57582.66	43791.18	40515.42	38642.82	55025.1	37338.96	39259.2	41348.52	53343.3	36796.68	34389	73618.2	58859.16	44524.5	45296.7	39889.44	53086.5	35341.38	56064.54	53042.04	58580.1	63618.6	56446.02	77873.4	86620.8	40651.32	57507.42	37601.64	73939.8	56295.36	45309.9	59606.16	73742.4	40144.44	60235.2	46186.08	36995.52	57892.02	61140	38317.98	65286.6	55795.32	50701.32	58490.22	60055.2	36119.58	57412.14	46136.1	59689.56	35044.38	58318.32	45505.86	38771.4	51729.66	60748.2	43674.36	41447.16	39926.82	38961.66	41262.96
α-Aminoadipic-acid	2501.64	3059.034	5552.496	3458.694	4766.628	3151.428	3089.334	3236.676	4410.786	2492.28	2792.532	5909.304	3124.734	3108.624	2513.016	4317.312	3664.236	2272.464	4613.358	3805.806	3335.682	2943.282	6770.22	4220.7	3229.29	2534.556	1931.682	3632.808	2675.472	7309.62	5381.676	7026	13563	9055.2	11853.96	12668.46	4026.546	4376.388	4042.572	8057.82	4061.658	4358.502	6039.3	7355.34	2670.792	5829.792	3519.564	3649.056	3053.82	3856.176	2880.168	7091.76	8606.34	5236.968	7615.68	7626.66	3728.7	4923.984	3138.342	4713.732	3855.552	5936.7	3033.174	2217.6	7745.16	3689.544	3467.592	4885.104	3654.87	3873.372	3758.886
γ-Aminobutyric-Acid	0	0	0	0	0	109.1532	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	708.618	308.868	0	0	0	0	0	0	0	0	89.1654	294.729	0	0	0	0	0	0	0	191.463	0	0	0	0	0	0	123.336	0	0	0	0	0	0	0	0	0	0	0	0	0	135.864	0	169.266	0	0
γ-Glutamate-Cysteine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
(5-L-Glutamyl)-L-Alanine	9.91	61.08	HMDB06248	C03740
(S)-β-Aminoisobutyric-Acid	7.2	133.1	HMDB02166	C03284
1,3,7-Trimethyluric-Acid	1.09	103.06	HMDB02123	-
1-Methylhistidine	9.43	176.21	HMDB00001	C01152
2-Aminobutyric-acid	7.41	162.18	-	-
3-Aminoisobutanoic-Acid	7.2	175.1	HMDB03911	C05145
3-Chloro-L-Tyrosine	5.35	132.05	HMDB01885	-
3-Hydroxyhippuric-Acid	2.22	131.1	HMDB06116	-
3-Iodo-L-Tyrosine	4.89	89.05	HMDB00021	C02515
3-N-Methyl-L-Histidine	10.17	208.09	HMDB00479	C01152
4-Acetamidobutyric-Acid	1.21	146.07	HMDB03681	C02946
5-Aminovaleric-Acid	4.92	147.05	HMDB03355	C00431
5-Hydroxylysine	10.72	75.03	-	-
5-Hydroxy-Tryptamine	2.56	155.07	-	-
6-Aminocaproic-Acid	4.07	135.04	HMDB01901	C02378
Ala	8.16	103.06	HMDB00161	C00041
Anserine	10.44	165.08	-	-
Arg	10.25	161.16	HMDB00517	C00062
Asn	9.16	125.15	HMDB00168	C00152
Asp	9.96	103.12	HMDB00191	C00049
Asp-Phe	8.8	131.07	HMDB00706	-
Beta-Alanine	8.19	129.08	HMDB00056	C00099
Creatine	8.17	132.16	HMDB00064	C00300
Creatine-Phosphate	10.95	131.1	-	-
Cys	7.3	189.11	HMDB00574	C00097
D-Alanyl-D-Alanine	8.85	146.11	HMDB03459	C00993
D-Homocysteine	6.36	149.05	HMDB00742	C00155
Ethanolamine	4.85	165.05	-	-
Gln	9	240.02	HMDB00641	C00064
Glu	9.46	175.05	HMDB00148	C00025
Glutathione-Oxidized	11.29	309.11	-	-
Gly	8.65	188.12	HMDB00123	C00037
Glycyl-L-Proline	9.15	216.12	HMDB00721	-
glycylphenylalanine	7.29	188.13	HMDB28848	-
Guanidinoethyl-Sulfonate	6.63	115.06	HMDB03584	C01959
His	10.02	200.98	HMDB00177	C00135
Homo-Arg	10.1	105.04	HMDB00670	C01924
Homoserine	8.62	218.09	-	-
Ile	4.84	384.12	HMDB00172	C00407
Kynurenic-Acid	3.1	223.09	HMDB00715	C01717
kynurenine	4.6	169.09	HMDB00684	C00328
L-Carnosine	10.47	222.1	HMDB00033	C00386
L-Citrulline	9.38	181.19	HMDB00904	C00327
L-Cystathionine	10.84	60.03	HMDB00099	C02291
Leu	4.55	75.07	HMDB00687	C00123
L-Homocitrulline	9.15	131.06	HMDB00679	C02427
L-Homocystine	10.46	119.06	HMDB00676	C01817
L-Ornithine	10.47	117.08	HMDB00214	C00077
L-Pipecolic-Acid	6.74	118.03	HMDB00716	C00408
L-Theanine	7.29	145.07	HMDB34365	-
L-tyrosine-methyl-ester	1.48	188.18	HMDB29217	C03404
Lys	10.41	222.07	HMDB00182	C00047
Met	5.68	103.06	HMDB00696	C00073
Methionine-Sulfoxide	8.97	226.11	HMDB02005	-
N,N-Dimethylglycine	6.12	172.09	HMDB00092	C01026
N6-Acetyl-L-Lysine	8.37	188.12	HMDB00206	C02727
N8-Acetylspermidine	9.6	89.05	HMDB02189	C01029
N-Acetylaspartate	4.93	306.97	HMDB00812	C01042
N-Acetyl-L-Tyrosine	1.93	290.27	HMDB00866	C01657
N-Acetylneuraminic-Acid	9.64	131.06	HMDB00230	C19910
N'-Formylkynurenine	5.58	333.13	HMDB01200	-
N-Glycyl-L-Leucine	7.33	196.06	HMDB00759	C02155
Nicotinuric-Acid	4.01	159.09	HMDB03269	C05380
Nα-Acetyl-L-Arginine	8.48	160.09	HMDB04620	-
Nα-Acetyl-L-glutamine	6.98	189.04	HMDB06029	-
O-Phospho-L-Serine	10.88	268.06	HMDB00272	C01005
P-Aminohippuric-Acid	2.17	103.06	HMDB01867	-
Phe	4.44	211.11	HMDB00159	C00079
Phosphorylethanolamine	0	220.22	-	-
Pro	6.43	195.09	HMDB00162	C00148
S-(5-Adenosyl)-L-Homocysteine	9.35	196.06	HMDB00939	C00021
Sarcosine	7.65	141.06	HMDB00271	C00213
Ser	9.06	189.18	HMDB00187	C00065
S-Sulfo-L-Cysteine	7.97	210.08	HMDB00731	C05824
Succinic-Acid	1.5	117.08	HMDB00254	C00042
Thr	8.46	236.08	HMDB00167	C00188
Trans-4-Hydroxy-L-Proline	8.15	167.04	HMDB00725	C01157
Trimethylamine-N-Oxide	2.98	180.05	HMDB00925	C01104
Trp	4.58	185.01	HMDB00929	C00078
TRP-GLU	8.33	194.07	HMDB29082	-
Tyr	6.83	121.02	HMDB00158	C00082
Urea	1.47	612.15	HMDB00294	C00086
Val	6.36	215.04	HMDB00883	C00183
α-Aminoadipic-acid	9.07	250.06	-	-
γ-Aminobutyric-Acid	7	131.1	HMDB00112	C00334
γ-Glutamate-Cysteine	9.86	119.12	HMDB01049	C00669
METABOLITES_END
#END