#METABOLOMICS WORKBENCH Sbnouara_20240318_030433 DATATRACK_ID:4723 STUDY_ID:ST003343 ANALYSIS_ID:AN005478 PROJECT_ID:PR002079
VERSION             	1
CREATED_ON             	July 23, 2024, 4:12 pm
#PROJECT
PR:PROJECT_TITLE                 	Proteomic and metabolomic profiling of methicillin resistant versus methicillin
PR:PROJECT_TITLE                 	sensitive Staphylococcus aureus using a simultaneous extraction protocol
PR:PROJECT_SUMMARY               	Background: Understanding the biology of methicillin resistant Staphylococcus
PR:PROJECT_SUMMARY               	aureus (MRSA) is crucial to unlocking insights for new targets in our fight
PR:PROJECT_SUMMARY               	against this antimicrobial resistant priority pathogen. Although proteomics and
PR:PROJECT_SUMMARY               	metabolomic profiling offer the potential to elucidating such biological
PR:PROJECT_SUMMARY               	markers, reports of meth-odological approaches for carrying this out in S.
PR:PROJECT_SUMMARY               	aureus isolates remain limited. We describe the use of a dual-functionality
PR:PROJECT_SUMMARY               	methanol extraction method for the concur-rent extraction of protein and
PR:PROJECT_SUMMARY               	metabolites from S. aureus and report on the com-parative analysis of the
PR:PROJECT_SUMMARY               	proteomic and metabolomic profiles of MRSA versus methi-cillin sensitive S.
PR:PROJECT_SUMMARY               	aureus (MSSA). Methods: Bacterial reference strains MRSA ATCC43300 and MSSA
PR:PROJECT_SUMMARY               	ATCC25923 were used . The conventional urea methodology was used for protein
PR:PROJECT_SUMMARY               	extraction and a methanol based method was used for concurrent proteins and
PR:PROJECT_SUMMARY               	metabolites extraction. Proteomic and metabolomic profiling was carried out
PR:PROJECT_SUMMARY               	using TimsTOF mass spectrometry. Data processing was carried out using the
PR:PROJECT_SUMMARY               	MaxQuant version 2.1.4.0 Results: This study represents the first report on the
PR:PROJECT_SUMMARY               	utilization of the methanol ex-traction method for concurrent protein and
PR:PROJECT_SUMMARY               	metabolite extraction in Gram positive bacteria. Our findings demonstrate good
PR:PROJECT_SUMMARY               	performance of the method for the dual extraction of proteins and metabolites
PR:PROJECT_SUMMARY               	from S. aureus with demonstration of repro-ducibility.Comparison of MRSA and
PR:PROJECT_SUMMARY               	MSSA strains revealed 407 proteins with significantly different expression
PR:PROJECT_SUMMARY               	levels. Enrichment analysis of those proteins re-vealed distinct pathways
PR:PROJECT_SUMMARY               	involved in fatty acid degradation, metabolism and beta-lactam resistance.
PR:PROJECT_SUMMARY               	Penicillin-binding protein PBP2a, the key determinant of MRSA resistance,
PR:PROJECT_SUMMARY               	exhibited distinct expression patterns in MRSA isolates. Metabolomic analysis
PR:PROJECT_SUMMARY               	identified 146 metabolites with only one exclusive to the MRSA. The enriched
PR:PROJECT_SUMMARY               	pathways identified were related to arginine metabolism and biosynthesis.
PR:PROJECT_SUMMARY               	Conclusion: Our findings demonstrate the effectiveness of the methanol-based
PR:PROJECT_SUMMARY               	dual-extraction method, providing simultaneous insights into the proteomic and
PR:PROJECT_SUMMARY               	metabolomic landscapes of S. aureus strains. These findings demonstrate the
PR:PROJECT_SUMMARY               	utility of proteomic and metabolomic profiling for elucidating the biological
PR:PROJECT_SUMMARY               	basis of antimicrobial resistance.
PR:INSTITUTE                     	Mohammed Bin Rashid University of Medicine and Health Science
PR:LAST_NAME                     	Boucherabine
PR:FIRST_NAME                    	Syrine
PR:ADDRESS                       	Dubai Healthcare city building 14, Dubai, Dubai, 00000000, United Arab Emirates
PR:EMAIL                         	syrine.boucherabine@students.mbru.ac.ae
PR:PHONE                         	+971553447928
#STUDY
ST:STUDY_TITLE                   	Proteomic and metabolomic profiling of methicillin resistant versus methicillin
ST:STUDY_TITLE                   	sensitive Staphylococcus aureus using a simultaneous extraction protocol
ST:STUDY_SUMMARY                 	Background: Understanding the biology of methicillin resistant Staphylococcus
ST:STUDY_SUMMARY                 	aureus (MRSA) is crucial to unlocking insights for new targets in our fight
ST:STUDY_SUMMARY                 	against this antimicrobial resistant priority pathogen. Although proteomics and
ST:STUDY_SUMMARY                 	metabolomic profiling offer the potential to elucidating such biological
ST:STUDY_SUMMARY                 	markers, reports of meth-odological approaches for carrying this out in S.
ST:STUDY_SUMMARY                 	aureus isolates remain limited. We describe the use of a dual-functionality
ST:STUDY_SUMMARY                 	methanol extraction method for the concur-rent extraction of protein and
ST:STUDY_SUMMARY                 	metabolites from S. aureus and report on the com-parative analysis of the
ST:STUDY_SUMMARY                 	proteomic and metabolomic profiles of MRSA versus methi-cillin sensitive S.
ST:STUDY_SUMMARY                 	aureus (MSSA). Methods: Bacterial reference strains MRSA ATCC43300 and MSSA
ST:STUDY_SUMMARY                 	ATCC25923 were used . The conventional urea methodology was used for protein
ST:STUDY_SUMMARY                 	extraction and a methanol based method was used for concurrent proteins and
ST:STUDY_SUMMARY                 	metabolites extraction. Proteomic and metabolomic profiling was carried out
ST:STUDY_SUMMARY                 	using TimsTOF mass spectrometry. Data processing was carried out using the
ST:STUDY_SUMMARY                 	MaxQuant version 2.1.4.0 Results: This study represents the first report on the
ST:STUDY_SUMMARY                 	utilization of the methanol ex-traction method for concurrent protein and
ST:STUDY_SUMMARY                 	metabolite extraction in Gram positive bacteria. Our findings demonstrate good
ST:STUDY_SUMMARY                 	performance of the method for the dual extraction of proteins and metabolites
ST:STUDY_SUMMARY                 	from S. aureus with demonstration of repro-ducibility.Comparison of MRSA and
ST:STUDY_SUMMARY                 	MSSA strains revealed 407 proteins with significantly different expression
ST:STUDY_SUMMARY                 	levels. Enrichment analysis of those proteins re-vealed distinct pathways
ST:STUDY_SUMMARY                 	involved in fatty acid degradation, metabolism and beta-lactam resistance.
ST:STUDY_SUMMARY                 	Penicillin-binding protein PBP2a, the key determinant of MRSA resistance,
ST:STUDY_SUMMARY                 	exhibited distinct expression patterns in MRSA isolates. Metabolomic analysis
ST:STUDY_SUMMARY                 	identified 146 metabolites with only one exclusive to the MRSA. The enriched
ST:STUDY_SUMMARY                 	pathways identified were related to arginine metabolism and biosynthesis.
ST:STUDY_SUMMARY                 	Conclusion: Our findings demonstrate the effectiveness of the methanol-based
ST:STUDY_SUMMARY                 	dual-extraction method, providing simultaneous insights into the proteomic and
ST:STUDY_SUMMARY                 	metabolomic landscapes of S. aureus strains. These findings demonstrate the
ST:STUDY_SUMMARY                 	utility of proteomic and metabolomic profiling for elucidating the biological
ST:STUDY_SUMMARY                 	basis of antimicrobial resistance.
ST:INSTITUTE                     	Mohammed Bin Rashid University of Medicine and Health Science
ST:LAST_NAME                     	Boucherabine
ST:FIRST_NAME                    	Syrine
ST:ADDRESS                       	Dubai Healthcare city building 14, Dubai, Dubai, 00000000, United Arab Emirates
ST:EMAIL                         	syrine.boucherabine@students.mbru.ac.ae
ST:PHONE                         	+971553447928
#SUBJECT
SU:SUBJECT_TYPE                  	Bacteria
SU:SUBJECT_SPECIES               	Staphylococcus aureus
SU:TAXONOMY_ID                   	1280
#FACTORS
#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           	-	MRSA01-01-9173	Sample source:Staphylococcus aureus | Strain:MRSA	
SUBJECT_SAMPLE_FACTORS           	-	MRSA01-02-9174	Sample source:Staphylococcus aureus | Strain:MRSA	
SUBJECT_SAMPLE_FACTORS           	-	MRSA02-01-9175	Sample source:Staphylococcus aureus | Strain:MRSA	
SUBJECT_SAMPLE_FACTORS           	-	MRSA02-02-9176	Sample source:Staphylococcus aureus | Strain:MRSA	
SUBJECT_SAMPLE_FACTORS           	-	MRSA03-01-9177	Sample source:Staphylococcus aureus | Strain:MRSA	
SUBJECT_SAMPLE_FACTORS           	-	MRSA03-02-9178	Sample source:Staphylococcus aureus | Strain:MRSA	
SUBJECT_SAMPLE_FACTORS           	-	MRSA04-01-9179	Sample source:Staphylococcus aureus | Strain:MRSA	
SUBJECT_SAMPLE_FACTORS           	-	MRSA04-02-9180	Sample source:Staphylococcus aureus | Strain:MRSA	
SUBJECT_SAMPLE_FACTORS           	-	MSSA01-01-9181	Sample source:Staphylococcus aureus | Strain:MSSA	
SUBJECT_SAMPLE_FACTORS           	-	MSSA01-02-9182	Sample source:Staphylococcus aureus | Strain:MSSA	
SUBJECT_SAMPLE_FACTORS           	-	MSSA02-01-9183	Sample source:Staphylococcus aureus | Strain:MSSA	
SUBJECT_SAMPLE_FACTORS           	-	MSSA02-02-9184	Sample source:Staphylococcus aureus | Strain:MSSA	
SUBJECT_SAMPLE_FACTORS           	-	MSSA03-01-9185	Sample source:Staphylococcus aureus | Strain:MSSA	
SUBJECT_SAMPLE_FACTORS           	-	MSSA03-02-9186	Sample source:Staphylococcus aureus | Strain:MSSA	
SUBJECT_SAMPLE_FACTORS           	-	MSSA04-01-9187	Sample source:Staphylococcus aureus | Strain:MSSA	
SUBJECT_SAMPLE_FACTORS           	-	MSSA04-02-9188	Sample source:Staphylococcus aureus | Strain:MSSA	
#COLLECTION
CO:COLLECTION_SUMMARY            	Bacteria reference strains used were MRSA ATCC 43300 and MSSA ATCC25923.
CO:COLLECTION_SUMMARY            	Briefly, fresh cultures were prepared from frozen stocks on Colombia blood agar.
CO:COLLECTION_SUMMARY            	Full loop of cells were scraped and resuspended in 300μL of distilled water,
CO:COLLECTION_SUMMARY            	then centrifuged for 2 min at 14600 g, water was discarded and cells were washed
CO:COLLECTION_SUMMARY            	twice with PBS. Lastly, cell pellets were frozen in -20°C Cell pellets were
CO:COLLECTION_SUMMARY            	resuspended in 300μL of cold methanol and kept at -20°C for 2 hours. Samples
CO:COLLECTION_SUMMARY            	were then flash frozen in liquid nitrogen for 10 seconds and soni-cated in a
CO:COLLECTION_SUMMARY            	waterbath sonicator for 10 min (30 sec on, 30 sec off, for 10 cycles at 4°C).
CO:COLLECTION_SUMMARY            	Samples were then centrifuged at 4°C for 15 min at 14600 g. Supernatant was
CO:COLLECTION_SUMMARY            	then transferred to a new labelled microcentrifuge tube, and dried using speed
CO:COLLECTION_SUMMARY            	vac at 38°C and stored in -80°C pending analysis. For the analysis for
CO:COLLECTION_SUMMARY            	metabolites, quadruplicates were prepared for each reference strain. Briefly,
CO:COLLECTION_SUMMARY            	the dried metabolite samples were re-suspended in 200μL of 0.1% formic acid
CO:SAMPLE_TYPE                   	Bacterial cells
#TREATMENT
TR:TREATMENT_SUMMARY             	none
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Cell pellets were resuspended in 300μL of cold methanol and kept at -20°C for
SP:SAMPLEPREP_SUMMARY            	2 hours. Samples were then flash frozen in liquid nitrogen for 10 seconds and
SP:SAMPLEPREP_SUMMARY            	soni-cated in a waterbath sonicator for 10 min (30 sec on, 30 sec off, for 10
SP:SAMPLEPREP_SUMMARY            	cycles at 4°C). Samples were then centrifuged at 4°C for 15 min at 14600 g.
SP:SAMPLEPREP_SUMMARY            	Supernatant was then transferred to a new labelled microcentrifuge tube, and
SP:SAMPLEPREP_SUMMARY            	dried using speed vac at 38°C and stored in -80°C pending analysis. The
SP:SAMPLEPREP_SUMMARY            	remaining cell pellet was used for protein extraction. For the analysis for
SP:SAMPLEPREP_SUMMARY            	metabolites, quadruplicates were prepared for each reference strain. Briefly,
SP:SAMPLEPREP_SUMMARY            	the dried metabolite samples were re-suspended in 200μL of 0.1% formic acid
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Elute UHPLC (Bruker Daltonik GmbH, Bremen, Germany) coupled to a
CH:CHROMATOGRAPHY_SUMMARY        	quadrupole-time-of-flight mass spectrometer (Q-TOF), Hamilton® Intensity Solo
CH:CHROMATOGRAPHY_SUMMARY        	C18 column (2.1 × 100 mm, 1.8 µm) (Bruker Daltonik). Flow gradient was 0 to 2
CH:CHROMATOGRAPHY_SUMMARY        	min, 1% B; 2 to 17 min, 1–99% B; 17 to 20 min, 99% B; 20 to 20.1 min, 99–1%
CH:CHROMATOGRAPHY_SUMMARY        	B; 20.1 to 30 min, 1% B. The flow rate was 0.25 mL/min from 0 to 20 min, 0.35
CH:CHROMATOGRAPHY_SUMMARY        	mL/min from 20 min to 28.3 min, and 0.25 mL/min from 28.3 to 30 min.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Bruker Elute UHPLC
CH:COLUMN_NAME                   	Hamilton Intensity Solo C18 (100 × 2.1 mm, 1.8 um)
CH:SOLVENT_A                     	100% water; 0.1% formic acid
CH:SOLVENT_B                     	100% acetonitrile; 0.1% Formic acid
CH:FLOW_GRADIENT                 	0 to 2 min, 1% B; 2 to 17 min, 1–99% B; 17 to 20 min, 99% B; 20 to 20.1 min,
CH:FLOW_GRADIENT                 	99–1% B; 20.1 to 30 min, 1% B
CH:FLOW_RATE                     	The flow rate was 0.25 mL/min from 0 to 20 min, 0.35 mL/min from 20 min to 28.3
CH:FLOW_RATE                     	min, and 0.25 mL/min from 28.3 to 30 min
CH:COLUMN_TEMPERATURE            	35
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Bruker TimsTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	The acquisition involved two segments; auto MS scan, which ranged from 0 to 0.3
MS:MS_COMMENTS                   	min for the calibrant sodium formate, and auto MS/MS scan with CID acquisition,
MS:MS_COMMENTS                   	which included fragmentation and ranged from 0.3 to 30 min. The acquisition in
MS:MS_COMMENTS                   	both segments was performed using the positive mode at 12 Hz. The automatic
MS:MS_COMMENTS                   	in-run mass scan range was from 20 to 1300 m/z, the width of the precursor ion
MS:MS_COMMENTS                   	was ±0.5, the number of precursors was 3, the cycle time was 0.5 sec., and the
MS:MS_COMMENTS                   	threshold was 400 cts. Active exclusion was excluded after 3 spectra and
MS:MS_COMMENTS                   	released after 0.2 min. Windows 10 Enterprise 2016 LTSB was used as the computer
MS:MS_COMMENTS                   	operating system. The data management software was Bruker Compass HyStar 5.0 SR1
MS:MS_COMMENTS                   	Patch1 (5.0.37.1), Compass 4.1 for otofSeries, otof Control Version 6.2.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	intensity
MS_METABOLITE_DATA_START
Samples	MRSA01-01-9173	MRSA01-02-9174	MRSA02-01-9175	MRSA02-02-9176	MRSA03-01-9177	MRSA03-02-9178	MRSA04-01-9179	MRSA04-02-9180	MSSA01-01-9181	MSSA01-02-9182	MSSA02-01-9183	MSSA02-02-9184	MSSA03-01-9185	MSSA03-02-9186	MSSA04-01-9187	MSSA04-02-9188
Factors	Sample source:Staphylococcus aureus | Strain:MRSA	Sample source:Staphylococcus aureus | Strain:MRSA	Sample source:Staphylococcus aureus | Strain:MRSA	Sample source:Staphylococcus aureus | Strain:MRSA	Sample source:Staphylococcus aureus | Strain:MRSA	Sample source:Staphylococcus aureus | Strain:MRSA	Sample source:Staphylococcus aureus | Strain:MRSA	Sample source:Staphylococcus aureus | Strain:MRSA	Sample source:Staphylococcus aureus | Strain:MSSA	Sample source:Staphylococcus aureus | Strain:MSSA	Sample source:Staphylococcus aureus | Strain:MSSA	Sample source:Staphylococcus aureus | Strain:MSSA	Sample source:Staphylococcus aureus | Strain:MSSA	Sample source:Staphylococcus aureus | Strain:MSSA	Sample source:Staphylococcus aureus | Strain:MSSA	Sample source:Staphylococcus aureus | Strain:MSSA
(R)-Lipoic acid	53284	52806	58176	58044	45586	44854	58566	60832	54688	52404	32866	33806	87090	84948	50566	53426
1-Methyladenosine	1716	1348	1286	1788	1428	1716	1556	2170	3294	2908	3624	3062	2198	1518	2122	2428
17-Hydroxyprogesterone	35360	36450	43202	28594	17738	15314	18980	18358	19746	17398	16552	12530	9136	12400	10634	9122
2'-Deoxyguanosine 5'-monophosphate	6048	6636	6470	5406	4544	5352	6462	6982	1136	1326	1038	1082	1314	1286	958	994
2,3-Diaminopropionic acid	8280	8044	7244	7492	6115	6036	6340	6472	6864	7634	6800	5600	5914	6780	6256	7148
2-Hydroxyadenine	4328	4186	7794	7770	5950	5420	5534	5650	12302	12040	25778	26098	5926	3728	5088	6292
3,4-Dihydroxyphenylglycol	1102	1048	1612	1696	1354	1652	672	624	3530	4660	6164	6502	798	946	1598	1700
3-Methylindole	11244	10664	12744	13226	10738	10874	11784	12872	9828	10872	9948	9674	10172	10072	8108	8756
3-Nitrotyrosine	914	830	1184	1004	752	844	830	1116	730	722	854	876	862	596	570	748
3b-Hydroxy-5-cholenoic acid	3678	3024	0	0	0	0	0	0	0	0	0	122	0	0	0	0
5'-Methylthioadenosine	41760	50044	40608	36890	28770	29556	29984	30378	17434	18470	40756	40398	39106	43842	44030	43494
5-Hydroxy-L-tryptophan	39696	40306	39828	36876	31998	34232	32888	34426	20666	17532	27746	26524	19472	17944	17792	18998
5-Hydroxyindoleacetic acid	1564	2130	3884	4264	3048	2976	2234	1970	11528	10366	10540	8970	7392	5708	6554	7024
5-Methoxytryptophan	1620	1564	1574	1686	1722	1742	2266	1896	2848	3008	4174	3096	2762	3058	3422	2572
5-Methoxytryptophol	1440	1712	1476	1476	872	1270	1842	2604	1154	1528	754	1258	1800	1804	884	1182
7,8-Dihydrobiopterin	658	596	1118	1438	618	952	980	916	948	900	730	1114	578	586	1048	788
7-Dehydrocholesterol	7518	8924	12304	9904	7190	7160	7618	7806	14530	11426	6500	7684	8502	9726	10986	11464
Acetone	1696	1266	1632	1660	1812	2030	1464	1336	1140	1122	978	1015	1018	1006	942	1374
Adenine	651928	725370	751320	754086	708226	736360	657840	664600	667804	659988	666556	675448	472650	492746	584840	633186
Adenosine	770034	770046	772094	778238	782334	780286	769662	786218	784382	769940	782334	782226	763104	766534	767114	782334
Adenosine 3',5'-diphosphate	93526	103980	112192	108588	97630	117344	114768	107196	78896	80500	81944	109420	121880	124802	93714	90786
Adenosine monophosphate	749542	762070	780144	785538	732872	760628	748280	746810	722188	724474	729780	742130	521796	611976	747972	716050
ADP	3514	3782	4542	5154	4162	5832	3902	4076	5046	5524	8032	10180	4778	4370	4416	5302
Aldosterone	1592	2432	4958	4350	4104	2724	2828	4896	2410	2306	2088	1144	3162	1472	1842	2980
Allocystathionine	1048	1282	1546	1586	1492	1688	1190	1186	2348	2532	2980	2885	1530	1192	1720	1380
Alpha-Aspartyl-lysine	5766	5562	4778	5356	4110	4198	5068	5688	3368	3706	2042	2278	6302	6130	3920	4238
Alpha-hydroxyhippuric acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Aminoadipic acid	71380	73608	83110	82488	62880	67874	82694	80548	93098	87796	39030	40236	172924	174592	128302	132282
Androstenedione	998	1094	1122	1140	902	1498	980	1058	1156	1292	1102	1124	1402	904	972	982
Aspartame	33236	39352	34858	36264	28114	30864	39182	38958	19484	22268	14830	16054	37666	39552	22378	23896
Aspartyl-lysine	1520	2094	2254	1852	1700	2208	2492	1764	2124	2342	1858	1926	2448	2376	1788	2024
Asymmetric dimethylarginine	706	684	1110	1000	746	688	774	612	482	784	782	754	0	0	0	0
Benzocaine	11396	12216	9378	11094	9086	11670	13922	12990	11436	11688	9974	8420	22716	22202	16686	18204
Beta-N-acetylglucosamine	2270	2620	2866	2860	2652	2878	2178	1974	8064	9378	16600	16482	4752	3882	5952	6788
Biotin	1026	1012	1000	1072	980	954	1114	1052	950	1136	1070	982	748	956	880	1020
Carnosine	1406	1844	808	1186	1110	1404	1364	1660	340	512	508	404	854	1140	752	896
Chlorpheniramine	1470	1674	1234	1244	1358	1316	1184	1098	1528	1152	946	1030	2174	2354	1850	1992
Citrulline	10498	10706	10828	12378	11104	11500	13960	13382	4800	5674	5142	4964	5098	5536	4540	4564
Coumarin	5035	4804	6344	1752	2665	2518	4900	3430	4598	2216	3774	3678	4176	3404	3592	2210
Creatine	1878	1998	1124	1748	1138	1066	1754	1568	856	844	368	406	1478	1942	1084	1240
Cyclic AMP	5760	4778	3168	3588	4410	3286	4040	4526	3924	3922	2118	2428	6014	6334	5520	5964
Cytidine	30434	29872	38890	38192	26560	23328	33408	35996	26338	27012	50726	50164	27418	28602	32472	36088
Cytidine monophosphate	23922	24124	46678	48426	35070	34620	41470	39764	26228	25886	25306	26262	35912	39598	22006	23040
D-Arginine	1006	1330	868	1270	1058	1142	1156	1318	802	916	618	672	674	630	738	768
D-Limonene	3168	4186	3120	4016	2934	3250	3390	3946	3330	3116	2898	2798	2462	3220	2674	2534
D-Lysine	157768	151376	225910	231282	207134	202528	180736	191142	289028	294940	220600	228460	283874	310108	304382	306576
Deoxyadenosine	45376	46868	54686	58030	64726	67266	44904	47890	103462	106124	154314	157134	61788	64018	74196	69682
Deoxyadenosine monophosphate	300	12518	12942	22180	21294	16874	19400	17442	6298	33504	27518	52096	57600	27626	29466	21244
Deoxyuridine	632	776	1078	966	470	766	1016	764	494	0	428	454	634	516	0	470
DL-2-aminooctanoic acid	7694	8850	16200	14250	11892	12838	12712	12650	13512	11622	9550	9390	11890	12902	12970	14770
Dopamine	2714	2474	3204	3540	4146	2902	3994	2988	4774	4302	4230	3880	4026	4944	5000	4800
Doxylamine	18346	22548	21208	20396	16114	16816	22410	24500	12324	10842	7848	7358	14870	16002	11112	12692
DUMP	0	0	0	0	246	0	0	0	430	450	0	368	486	464	742	870
Elaidic acid	3144	3170	4212	4124	3184	2722	2882	2716	8278	7214	7156	7398	2408	2492	3828	3702
Epiandrosterone	3678	3318	2354	2032	1994	1654	1884	1756	3126	2458	1498	1662	3346	2900	2304	2306
Ethanolamine	442	544	280	324	328	330	280	0	860	440	618	366	466	0	1064	484
FAD	2764	3336	9114	9726	5662	5854	6348	7062	10248	11708	4970	5562	14232	14530	8066	7874
Flavin mononucleotide	5124	6292	12490	12978	8252	9194	9750	10874	9756	10064	4358	4108	9492	10480	6238	5922
Gamma-Glutamylcysteine	1296	1578	1876	1716	1266	1914	1326	1214	2446	2254	2300	2636	3462	4356	2228	2508
Glycylproline	676	226	0	326	386	404	280	262	0	334	0	252	0	182	388	218
Guanidine	3824	3756	6614	7464	2618	5318	4386	4054	9720	9912	6266	5934	11258	11906	9966	10550
Guanine	17070	16464	24840	35478	23710	17368	21522	24970	30036	33476	34014	29036	23034	23906	28164	31026
Guanosine	74492	81462	91400	100696	80188	79336	69436	70520	140212	150562	161068	155892	89948	89006	101780	90974
Guanosine monophosphate	34936	29502	46260	66934	46758	31894	44920	48930	58118	66426	63260	56390	41296	42624	55066	54770
Homocysteine	1110	1098	1568	1330	1040	1394	1578	1112	1496	1010	1044	1414	1232	1236	1264	1382
Hydroxykynurenine	2738	2922	3282	2192	1524	2074	2192	2222	1042	1198	536	564	3598	3102	1708	2132
Hyodeoxycholic acid	12576	11612	8764	8886	9954	10626	11136	9402	13100	9214	6392	6168	6400	6666	5810	5436
Hypoxanthine	1354	1776	2118	1360	1646	1774	1282	1588	2548	1926	4054	5004	1626	1840	1488	1212
Indole	76922	82952	94454	103088	65658	68300	81148	89164	70372	67546	69976	78658	78118	79966	61034	53476
Indoleacrylic acid	395490	425724	465770	476798	353264	381772	416944	443530	389310	386936	376928	372010	407402	407240	348526	325698
Isocitric acid	0	0	0	328	0	0	0	576	0	0	0	0	0	0	0	0
Isovalerylcarnitine	0	676	1432	1322	1188	1372	756	1198	3410	3124	3710	5514	1456	1422	2534	3348
Isoxanthopterin	1284	1436	2382	2434	1892	2016	2356	2062	3182	2622	2698	3266	2056	1808	2080	1954
L-Acetylcarnitine	2280	2120	1778	1660	1020	1658	1802	1826	1064	0	482	0	1424	2184	1098	1390
L-Arginine	11394	12228	21762	22126	17272	17120	15232	14028	33014	33742	47804	21414	40570	40354	38158	36794
L-Asparagine	3282	2966	3712	2574	2774	2714	3346	3952	3776	3664	2568	2054	3732	3776	3730	3580
L-Aspartyl-L-phenylalanine	117574	137640	131104	132048	104296	113388	131582	143358	149714	149434	106124	101764	253220	270928	197040	199982
L-Carnitine	44026	45972	71134	61718	47726	50746	46596	44726	60528	59836	52230	53094	46740	52824	50560	52224
L-Glutamic acid	7248	8352	9180	9430	15634	14312	8758	9052	11580	11546	19066	17656	4700	4748	6336	6508
L-Glutamine	2118	2240	2708	2494	1450	1730	2420	2010	1292	1238	780	848	1180	1554	1360	1758
L-Kynurenine	378	510	340	514	388	0	576	552	0	338	0	0	654	566	424	284
L-Leucine	20782	23768	20550	21408	16870	16804	20548	23104	28396	31308	26630	25262	52192	52972	33294	37324
L-Lysine	9650	9702	9548	9070	7372	7718	11116	10938	7334	8030	6628	6990	14140	16686	9460	8490
L-Methionine	243974	253770	266872	265736	237010	233268	276898	276510	301920	306074	264088	260330	346004	362896	317616	316850
L-Norleucine	10044	11388	10514	11870	8428	8502	10668	12402	5172	5222	3570	3320	8708	8166	6018	6976
L-Phenylalanine	89466	100396	109028	116216	83160	85312	91080	99882	93888	94404	105008	108012	106546	114182	86022	83806
L-Proline	20918	20506	23738	21096	15756	15886	23332	22988	17838	17138	9134	8790	18436	18578	19342	18562
L-Tryptophan	83870	106866	114672	116166	90994	94292	100658	108686	197634	199622	136224	139750	363526	392944	235558	214586
Leucinic acid	1228	1462	1454	1258	1224	1870	1708	1296	860	1426	1620	1524	1446	1146	1322	1710
Linoleic acid	4430	4094	7520	6540	4686	4472	3764	3372	6682	5714	11154	10012	1182	1622	2330	2094
m-Coumaric acid	1984	2048	3544	3272	2664	3362	1792	2076	3712	4504	4792	4896	2878	2782	2750	2268
Maltitol	1526	1318	1478	1280	1204	1440	1598	1596	682	822	628	476	1168	1426	812	784
Mesoporphyrin IX	2794	3010	1996	2065	3494	3526	3154	3046	2568	2665	1747	1692	0	0	3288	3292
Methionine	10348	11066	12152	12100	8994	8274	9728	9940	16644	15848	17880	18666	15746	19994	10996	10888
Methionine sulfoxide	2430	2132	1402	1524	1366	1788	1976	1970	1466	2038	1450	1502	2508	2942	2048	2398
Methylmalonic acid	19444	23976	21276	22970	17184	19264	19194	25922	18318	19426	18172	19598	14016	14686	17548	19004
Metoprolol	742	894	628	850	1172	986	928	848	974	990	1024	1064	1454	916	1158	928
Mevalonic acid	4514	4824	4220	5352	3462	3714	4066	3810	3696	4820	8522	9102	1954	1790	3714	4130
N,N-Dimethylformamide	25158	24956	25878	25790	22794	23598	25198	19338	27118	29636	24066	23006	32086	32044	30124	31222
N-Acetyl-L-alanine	672	686	936	1012	692	860	874	654	1210	1468	1694	1558	918	686	1100	1126
N-Acetyl-L-phenylalanine	670	824	1252	1572	518	700	848	814	1424	1302	1498	1196	920	972	824	822
N-Acetyl-L-tyrosine	13942	17482	22638	23414	16560	20254	11426	14030	29760	28350	39742	35264	18482	17502	16844	16136
N-Acetylglutamic acid	16824	20370	17462	18624	16178	20136	20130	17316	34852	36302	29600	33488	33888	38548	44936	44540
N-Alpha-acetyllysine	7742	9956	14124	14794	10818	11860	8554	9236	18058	17680	11530	13088	17474	16230	14186	12664
N-Methyl-a-aminoisobutyric acid	18054	18884	25932	24340	20348	22552	21466	18864	28068	32258	27622	27964	36654	32150	28174	28658
N-Methylhydantoin	1458	2180	1812	1540	1218	1184	1318	1882	1854	2060	1144	1568	1180	1262	1224	1282
N6-Acetyl-L-lysine	6604	7222	6218	5910	5732	5690	7204	7642	9008	8642	4374	4454	7250	7214	6788	6516
Naproxen	5372	4430	5140	5822	5542	6090	5512	5812	6590	6820	6666	5682	5448	5694	7264	6918
Niacinamide	131204	155874	183510	157580	140596	180462	168146	160370	128424	120580	127954	181992	211600	206120	143670	141892
Nutriacholic acid	241634	194144	181260	154762	131258	160180	169224	193906	185334	158464	137364	129626	125572	121888	114026	107576
o-Tyrosine	6276	6364	8288	9260	6562	6820	5358	5798	11176	12208	13056	12516	8776	8866	8756	7972
Ornithine	1854	2090	2316	2404	1894	1916	2086	2194	966	1014	558	718	1584	1684	1554	1532
PA(16:0/16:0)	1076	1118	1482	1086	1094	1408	1125	1194	2706	2880	5172	5858	1460	1402	1040	1302
Pantothenic acid	2332	2482	3092	2462	2112	2316	2002	2478	978	808	1686	1408	1214	1206	774	960
Pentadecanoic acid	957	900	1496	1488	1644	2002	840	1094	1670	1644	1756	1490	1654	1574	1266	1508
Phenol	5458	4820	7916	5544	4088	4990	5872	5248	4872	6206	3864	4618	6464	6252	3898	5186
Phenylacetaldehyde	1362	1372	1356	1312	1292	1150	1208	1214	1074	1452	1044	1424	1068	1002	1490	1426
Phenylephrine	1098	1704	1735	1894	1345	1272	1338	1252	958	1038	1064	1099	1192	1216	1902	1604
Phosphocreatine	1040	876	1578	1068	1102	1484	1024	1136	1187	1198	794	964	1554	1560	1485	1358
Phosphoserine	11408	12024	8996	9142	12960	14462	9748	10564	10204	10528	16614	14822	5498	4582	8036	7730
Pipecolic acid	53302	53662	75960	74818	70902	69398	60968	63408	90834	94406	72320	72270	94114	100442	96070	99598
Propranolol	2696	2132	3818	2722	2334	2534	2152	1742	5570	5508	5464	5358	3072	3096	2828	4628
Pterin	2234	2266	8314	7470	6032	6628	4864	4866	4662	4584	2022	2236	4264	4508	1834	1764
Pyridine	862	1004	1150	1250	1082	0	0	1172	1308	1310	1720	1706	1248	1484	1702	1686
Pyridoxal 5'-phosphate	31488	41786	45226	33536	19356	35700	38752	34976	40660	43990	24374	29176	46840	54138	41714	45452
Pyrrolidonecarboxylic acid	7610	8664	8286	9320	5440	5576	9626	9158	4834	5560	2120	2808	7518	9290	5636	5604
Quinic acid	804	704	704	868	514	650	580	830	596	252	0	0	1064	924	430	404
Riboflavin	11252	13878	19986	20410	11164	12264	14530	14174	12370	13474	9248	9898	12870	12620	9154	8522
Ribose	874	808	1156	1072	746	920	1126	938	1518	1324	1140	1382	1306	1340	788	1254
Ribothymidine	3490	3334	4246	4142	4290	4480	3660	4156	1768	1428	2050	1650	1196	1154	1246	1330
Saccharopine	3706	3702	3404	3630	3030	3638	3970	4318	2922	3006	2390	2884	3848	4274	2886	3042
Salicin	5092	4718	5054	5842	4802	4180	6984	5792	1126	1340	0	0	3728	3674	2232	2074
Sphinganine	21780	24122	25000	23954	20870	19528	20026	21270	19836	14928	16164	16268	10262	8946	8884	7348
Sphingosine	12400	11472	15676	16314	11784	11636	10896	10738	13228	12350	11238	14636	9148	9872	10672	9486
Sulfolithocholic acid	2472	2140	3024	3406	2570	2664	2212	2038	6766	6676	7142	6842	3188	2402	6640	6622
Threonic acid	434	536	782	792	632	784	756	630	816	1186	1558	820	562	716	694	424
Tiglylglycine	650	726	988	814	592	780	606	784	794	890	1026	1074	482	544	544	626
Trans-Cinnamic acid	3942	4376	3316	3906	3308	3054	4092	3580	3902	3686	3832	4120	4360	3942	4656	3928
Triamterene	3748	3962	3910	3582	2700	3240	4120	3974	1460	1466	1182	1216	2664	2854	1414	1582
Umbelliferone	920	888	1256	1154	1488	1568	1138	1530	1160	1036	2058	1348	1194	1124	1410	1154
Uracil	4634	4668	6540	6346	5852	7002	4774	4484	7020	7312	5928	5226	3138	3768	5158	4992
Urea	1690	1296	1068	1148	896	1228	958	946	1124	1160	870	946	862	956	874	746
Uridine	2532	2872	2386	2622	1544	1516	2294	2466	1106	1072	732	734	1984	2280	1518	1296
Uridine 5'-monophosphate	4850	5190	5666	5768	5794	5532	5062	4780	4710	4766	5354	5264	3330	4078	3394	3692
Xanthosine	920	1632	1204	1630	1090	1178	1216	1600	1350	1344	2516	2164	930	1296	1960	1302
Xanthurenic acid	1944	2370	1516	1508	786	1138	1988	2992	698	632	0	0	2944	2212	1884	1908
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	RT [min]	m/z meas.	M meas.	Name	Ions	MS/MS	Molecular Formula	Annotations	AQ	Annotation Source	Boxplot	Flags	Include	MS/MS score	Δm/z [ppm]	mSigma
(R)-Lipoic acid	0.89	207.05069	206.04341	(R)-Lipoic acid	[M+H]+	TRUE	C8H14O2S2	Analyte List - New Anno	2010	New Anno	53284	[]	TRUE	0	-0.54	28.1
1-Methyladenosine	2.18	282.11971	281.11244	1-Methyladenosine	[M+H]+	TRUE	C11H15N5O4	Analyte List - cccc	2001	cccc	1518	[]	TRUE	148.6	0.122	∞
17-Hydroxyprogesterone	18.97	331.22442	330.21714	17-Hydroxyprogesterone	[M+H]+	TRUE	C21H30O3	Analyte List - cccc	1011	cccc	11690	[]	TRUE	116.2	-7.099	15
2'-Deoxyguanosine 5'-monophosphate	5.36	348.07045	347.06317	2'-Deoxyguanosine 5'-monophosphate	[M+H]+	TRUE	C10H14N5O7P	Analyte List - New Anno	2010	New Anno	1356	[]	TRUE	0	0.25	17.6
2,3-Diaminopropionic acid	12.26	105.06975	104.06247	2,3-Diaminopropionic acid	[M+H]+	TRUE	C3H8N2O2	Analyte List - cccc	1010	cccc	31256	[]	TRUE	0	37.241	26
2-Hydroxyadenine	1.79	152.05653	151.04925	2-Hydroxyadenine	[M+H]+	TRUE	C5H5N5O	Analyte List - New Anno	2021	New Anno	7446	[]	TRUE	535.2	-1.025	5.5
3,4-Dihydroxyphenylglycol	3.43	171.0629	170.05563	3,4-Dihydroxyphenylglycol	[M+H]+	TRUE	C8H10O4	Analyte List - cccc	1000	cccc	1598	[]	TRUE	0	-13.34	∞
3-Methylindole	5.96	132.08073	131.07345	3-Methylindole	[M+H]+	TRUE	C9H9N	Analyte List - New Anno	2021	New Anno	9592	[]	TRUE	667.8	-0.389	7.8
3-Nitrotyrosine	1.77	227.06632	226.05904	3-Nitrotyrosine	[M+H]+	TRUE	C9H10N2O5	Analyte List - New Anno	2000	New Anno	830	[]	TRUE	0	0.324	∞
3b-Hydroxy-5-cholenoic acid	13.87	375.28956	374.28228	3b-Hydroxy-5-cholenoic acid	[M+H]+	TRUE	C24H38O3	Analyte List - cccc	2021	cccc	0	[]	TRUE	434.1	0.137	4.6
5'-Methylthioadenosine	5.81	298.09691	297.08964	5'-Methylthioadenosine	[M+H]+	TRUE	C11H15N5O3S	Analyte List - New Anno	2022	New Anno	41826	[]	TRUE	992.7	0.144	8
5-Hydroxy-L-tryptophan	5.33	221.09218	220.0849	5-Hydroxy-L-tryptophan	[M+H]+	TRUE	C11H12N2O3	Analyte List - cccc	2021	cccc	18524	[]	TRUE	255.4	0.437	3.5
5-Hydroxyindoleacetic acid	6.39	214.05105	191.06178	5-Hydroxyindoleacetic acid	[M+Na]+, [M+H]+	TRUE	C10H9NO3	Analyte List - cccc	1010	cccc	4264	[]	TRUE	0	16.682	29.1
5-Methoxytryptophan	4.96	235.11134	234.10407	5-Methoxytryptophan	[M+H]+	TRUE	C12H14N2O3	Analyte List - cccc	1000	cccc	1896	[]	TRUE	0	15.413	∞
5-Methoxytryptophol	6.93	192.10205	191.09477	5-Methoxytryptophol	[M+H]+	TRUE	C11H13NO2	Analyte List - cccc	2011	cccc	1440	[]	TRUE	199.9	0.712	16
7,8-Dihydrobiopterin	2.14	240.10899	239.10171	7,8-Dihydrobiopterin	[M+H]+	TRUE	C9H13N5O3	Analyte List - New Anno	2000	New Anno	1030	[]	TRUE	0	-0.52	∞
7-Dehydrocholesterol	13.27	385.34233	384.33505	7-Dehydrocholesterol	[M+H]+	TRUE	C27H44O	Analyte List - cccc	1010	cccc	7618	[]	TRUE	0	-10.839	21.3
Acetone	21.33	59.04929	58.04201	Acetone	[M+H]+	TRUE	C3H6O	Analyte List - New Anno	1000	New Anno	1140	[]	TRUE	0	2.488	∞
Adenine	4.58	136.06168	135.0544	Adenine	[M+H]+	TRUE	C5H5N5	Analyte List - New Anno	2012	New Anno	492746	[]	TRUE	953.2	-0.683	11.4
Adenosine	4.58	268.10409	267.09681	Adenosine	[M+H]+	TRUE	C10H13N5O4	Analyte List - New Anno	2011	New Anno	766534	[]	TRUE	794.5	0.257	16.6
Adenosine 3',5'-diphosphate	2.27	428.03675	427.02948	Adenosine 3',5'-diphosphate	[M+H]+	TRUE	C10H15N5O10P2	Analyte List - New Anno	2022	New Anno	107196	[]	TRUE	973.3	0.146	4.2
Adenosine monophosphate	2.13	348.0703	347.06302	Adenosine monophosphate	[M+H]+	TRUE	C10H14N5O7P	Analyte List - New Anno	2012	New Anno	712102	[]	TRUE	995.1	-0.108	10.5
ADP	5.01	428.03683	427.02955	ADP	[M+H]+	TRUE	C10H15N5O10P2	Analyte List - cccc	2021	cccc	4542	[]	TRUE	210.3	0.333	5.9
Aldosterone	7.01	361.19511	360.18783	Aldosterone	[M+H]+	TRUE	C21H28O5	Analyte List - cccc	1000	cccc	2606	[]	TRUE	0	-16.178	∞
Allocystathionine	2.76	223.06923	222.06195	Allocystathionine	[M+H]+	TRUE	C7H14N2O4S	Analyte List - cccc	1001	cccc	1530	[]	TRUE	202.7	-24.545	∞
Alpha-Aspartyl-lysine	2.17	262.14261	261.13533	Alpha-Aspartyl-lysine	[M+H]+	TRUE	C10H19N3O5	Analyte List - cccc	1021	cccc	3618	[]	TRUE	731.5	11.454	1.1
Alpha-hydroxyhippuric acid	6.75	196.05818	195.0509	Alpha-hydroxyhippuric acid	[M+H]+	TRUE	C9H9NO4	Analyte List - cccc	1010	cccc	0	[]	TRUE	0	-11.472	19.2
Aminoadipic acid	4.95	144.06549	161.06884	Aminoadipic acid	[M-H2O+H]+, [M+H]+	TRUE	C6H11NO4	Analyte List - New Anno	2021	New Anno	87796	[]	TRUE	866.9	-0.233	1.4
Androstenedione	0.3	287.19815	286.19087	Androstenedione	[M+H]+	TRUE	C19H26O2	Analyte List - cccc	1010	cccc	1036	[]	TRUE	0	-8.003	23.4
Aspartame	6.39	295.12891	294.12163	Aspartame	[M+H]+	TRUE	C14H18N2O5	Analyte List - New Anno	2021	New Anno	28114	[]	TRUE	775.6	0.067	3.5
Aspartyl-lysine	3.5	262.14077	261.1335	Aspartyl-lysine	[M+H]+	TRUE	C10H19N3O5	Analyte List - New Anno	1010	New Anno	1520	[]	TRUE	0	3.027	12.2
Asymmetric dimethylarginine	3.32	203.14941	202.14213	Asymmetric dimethylarginine	[M+H]+	TRUE	C8H18N4O2	Analyte List - cccc	2011	cccc	482	[]	TRUE	720.3	-8.927	15.6
Benzocaine	6.16	166.08633	165.07905	Benzocaine	[M+H]+	TRUE	C9H11NO2	Analyte List - cccc	2021	cccc	12222	[]	TRUE	156.6	0.495	2.9
Beta-N-acetylglucosamine	4.99	222.09722	221.08994	Beta-N-acetylglucosamine	[M+H]+	TRUE	C8H15NO6	Analyte List - New Anno	2020	New Anno	4752	[]	TRUE	0	-0.217	9.9
Biotin	0.31	245.09967	244.09239	Biotin	[M+H]+	TRUE	C10H16N2O3S	Analyte List - cccc	1000	cccc	980	[]	TRUE	0	17.255	∞
Carnosine	1.06	227.11422	226.10694	Carnosine	[M+H]+	TRUE	C9H14N4O3	Analyte List - New Anno	2000	New Anno	808	[]	TRUE	0	1.549	∞
Chlorpheniramine	1.82	275.12407	274.11679	Chlorpheniramine	[M+H]+	TRUE	C16H19ClN2	Analyte List - cccc	1000	cccc	1990	[]	TRUE	0	-25.028	∞
Citrulline	1.18	176.10296	175.09569	Citrulline	[M+H]+	TRUE	C6H13N3O3	Analyte List - New Anno	2012	New Anno	5098	[]	TRUE	989.6	0.076	11.7
Coumarin	3.24	147.04408	146.0368	Coumarin	[M+H]+	TRUE	C9H6O2	Analyte List - New Anno	2021	New Anno	3678	[]	TRUE	803	0.179	9.3
Creatine	1.2	132.0766	131.06933	Creatine	[M+H]+	TRUE	C4H9N3O2	Analyte List - New Anno	2000	New Anno	1142	[]	TRUE	0	-1.134	∞
Cyclic AMP	2.14	330.05303	329.04575	Cyclic AMP	[M+H]+	TRUE	C10H12N5O6P	Analyte List - cccc	1011	cccc	4528	[]	TRUE	250.7	-20.972	11.7
Cytidine	1.67	244.0929	243.08563	Cytidine	[M+H]+	TRUE	C9H13N3O5	Analyte List - New Anno	2011	New Anno	23328	[]	TRUE	798.8	0.541	10.1
Cytidine monophosphate	1.43	324.0592	323.05193	Cytidine monophosphate	[M+H]+	TRUE	C9H14N3O8P	Analyte List - New Anno	2022	New Anno	25996	[]	TRUE	992.5	0.231	4
D-Arginine	1.03	175.11904	174.11176	D-Arginine	[M+H]+	TRUE	C6H14N4O2	Analyte List - New Anno	2022	New Anno	1058	[]	TRUE	972.2	0.661	4.2
D-Limonene	17.09	137.13244	136.12516	D-Limonene	[M+H]+	TRUE	C10H16	Analyte List - New Anno	2020	New Anno	2674	[]	TRUE	0	-0.297	5
D-Lysine	1.29	129.1021	146.10545	D-Lysine	[M-H2O+H]+, [M+H]+	TRUE	C6H14N2O2	Analyte List - New Anno	2012	New Anno	237792	[]	TRUE	911.3	-1.057	13.4
Deoxyadenosine	4.66	252.10919	251.10191	Deoxyadenosine	[M+H]+	TRUE	C10H13N5O3	Analyte List - New Anno	2022	New Anno	61788	[]	TRUE	991.3	0.29	5.3
Deoxyadenosine monophosphate	2.38	332.07547	331.06819	Deoxyadenosine monophosphate	[M+H]+	TRUE	C10H14N5O6P	Analyte List - New Anno	2021	New Anno	0	[]	TRUE	892.6	0.058	6.4
Deoxyuridine	7.02	229.08234	228.07506	Deoxyuridine	[M+H]+	TRUE	C9H12N2O5	Analyte List - cccc	2001	cccc	658	[]	TRUE	270.6	1.928	∞
DL-2-aminooctanoic acid	1.54	160.13327	159.126	DL-2-aminooctanoic acid	[M+H]+	TRUE	C8H17NO2	Analyte List - New Anno	2021	New Anno	11568	[]	TRUE	835.8	0.421	5.7
Dopamine	1.29	154.08626	153.07899	Dopamine	[M+H]+	TRUE	C8H11NO2	Analyte List - cccc	2020	cccc	4214	[]	TRUE	0	-0.01	7.4
Doxylamine	6.18	271.17656	270.16928	Doxylamine	[M+H]+	TRUE	C17H22N2O	Analyte List - cccc	1011	cccc	12704	[]	TRUE	156.5	-14.566	23.8
DUMP	2.29	309.0483	308.04102	DUMP	[M+H]+	TRUE	C9H13N2O8P	Analyte List - New Anno	2010	New Anno	630	[]	TRUE	0	0.231	13.5
Elaidic acid	16.42	283.26326	282.25598	Elaidic acid	[M+H]+	TRUE	C18H34O2	Analyte List - New Anno	2011	New Anno	2882	[]	TRUE	811.5	0.381	20.1
Epiandrosterone	15.8	291.22991	290.22263	Epiandrosterone	[M+H]+	TRUE	C19H30O2	Analyte List - cccc	1011	cccc	1478	[]	TRUE	101	-6.899	23.9
Ethanolamine	2.24	62.06019	61.05292	Ethanolamine	[M+H]+	TRUE	C2H7NO	Analyte List - New Anno	1000	New Anno	1680	[]	TRUE	0	2.437	∞
FAD	6.37	786.16456	785.15728	FAD	[M+H]+	TRUE	C27H33N9O15P2	Analyte List - New Anno	2012	New Anno	7982	[]	TRUE	947.6	0.207	21.7
Flavin mononucleotide	6.85	457.11197	456.1047	Flavin mononucleotide	[M+H]+	TRUE	C17H21N4O9P	Analyte List - New Anno	2021	New Anno	8524	[]	TRUE	799.9	0.187	5.2
Gamma-Glutamylcysteine	2.35	251.06977	250.0625	Gamma-Glutamylcysteine	[M+H]+	TRUE	C8H14N2O5S	Analyte List - cccc	2011	cccc	1914	[]	TRUE	286.9	0.502	17.9
Glycylproline	6.33	173.09222	172.08494	Glycylproline	[M+H]+	TRUE	C7H12N2O3	Analyte List - New Anno	2020	New Anno	382	[]	TRUE	0	0.637	5.5
Guanidine	1.74	60.05567	59.04839	Guanidine	[M+H]+	TRUE	CH5N3	Analyte List - New Anno	2002	New Anno	9720	[]	TRUE	926.2	0.741	∞
Guanine	2.21	152.05666	151.04938	Guanine	[M+H]+	TRUE	C5H5N5O	Analyte List - New Anno	2021	New Anno	23906	[]	TRUE	790.2	-0.183	7.8
Guanosine	4.74	284.099	283.09172	Guanosine	[M+H]+	TRUE	C10H13N5O5	Analyte List - New Anno	2022	New Anno	75132	[]	TRUE	990	0.184	3.5
Guanosine monophosphate	2.21	364.0654	363.05812	Guanosine monophosphate	[M+H]+	TRUE	C10H14N5O8P	Analyte List - New Anno	2022	New Anno	45246	[]	TRUE	998	0.338	8.5
Homocysteine	2.44	136.04259	135.03532	Homocysteine	[M+H]+	TRUE	C4H9NO2S	Analyte List - New Anno	2002	New Anno	1382	[]	TRUE	944.2	-0.613	∞
Hydroxykynurenine	2.4	225.08708	224.07982	Hydroxykynurenine	[M+H]+, [M-H2O+H]+	TRUE	C10H12N2O4	Analyte List - cccc	2011	cccc	2922	[]	TRUE	161.6	0.546	10.6
Hyodeoxycholic acid	20.04	393.29753	392.29025	Hyodeoxycholic acid	[M+H]+	TRUE	C24H40O4	Analyte List - New Anno	1020	New Anno	8764	[]	TRUE	0	-6.088	8.1
Hypoxanthine	2.33	137.04574	136.03846	Hypoxanthine	[M+H]+	TRUE	C5H4N4O	Analyte List - New Anno	2001	New Anno	1626	[]	TRUE	898.2	-0.373	∞
Indole	5.96	118.06495	117.05767	Indole	[M+H]+	TRUE	C8H7N	Analyte List - New Anno	2021	New Anno	67546	[]	TRUE	828.6	-1.511	4
Indoleacrylic acid	5.96	188.07064	187.06339	Indoleacrylic acid	[M+H]+, [M-H2O+H]+	TRUE	C11H9NO2	Analyte List - New Anno	2021	New Anno	353264	[]	TRUE	524.1	0.121	9.5
Isocitric acid	2.26	193.03441	192.02703	Isocitric acid	[M+H]+, [M-H2O+H]+	TRUE	C6H8O7	Analyte List - cccc	2011	cccc	0	[]	TRUE	229.9	0.732	12.1
Isovalerylcarnitine	4.82	246.16375	245.15647	Isovalerylcarnitine	[M+H]+	TRUE	C12H23NO4	Analyte List - cccc	1000	cccc	2030	[]	TRUE	0	-25.323	∞
Isoxanthopterin	3.92	180.05169	179.04441	Isoxanthopterin	[M+H]+	TRUE	C6H5N5O2	Analyte List - cccc	2021	cccc	1852	[]	TRUE	178.3	0.421	4.7
L-Acetylcarnitine	7.43	226.10515	203.11589	L-Acetylcarnitine	[M+Na]+, [M+H]+	TRUE	C9H17NO4	Analyte List - New Anno	2000	New Anno	1802	[]	TRUE	0	0.768	∞
L-Arginine	1.73	175.11894	174.11166	L-Arginine	[M+H]+	TRUE	C6H14N4O2	Analyte List - New Anno	2022	New Anno	36068	[]	TRUE	942.1	-0.069	6.8
L-Asparagine	2.24	133.06072	132.05345	L-Asparagine	[M+H]+	TRUE	C4H8N2O3	Analyte List - New Anno	2021	New Anno	3664	[]	TRUE	661.3	-0.331	4.5
L-Aspartyl-L-phenylalanine	6.16	281.11325	280.10597	L-Aspartyl-L-phenylalanine	[M+H]+	TRUE	C13H16N2O5	Analyte List - New Anno	2011	New Anno	139208	[]	TRUE	793.4	0.111	15.8
L-Carnitine	1.11	162.11251	161.10524	L-Carnitine	[M+H]+	TRUE	C7H15NO3	Analyte List - cccc	2021	cccc	49384	[]	TRUE	283	0.276	0.7
L-Glutamic acid	1.17	148.06043	147.05315	L-Glutamic acid	[M+H]+	TRUE	C5H9NO4	Analyte List - New Anno	2022	New Anno	7906	[]	TRUE	924.1	0.004	2.5
L-Glutamine	2.44	147.07646	146.06918	L-Glutamine	[M+H]+	TRUE	C5H10N2O3	Analyte List - New Anno	2000	New Anno	1908	[]	TRUE	0	0.263	∞
L-Kynurenine	7.46	231.07411	208.08498	L-Kynurenine	[M+Na]+, [M+H]+	TRUE	C10H12N2O3	Analyte List - New Anno	2010	New Anno	552	[]	TRUE	0	0.411	20.7
L-Leucine	5.7	132.10187	131.09459	L-Leucine	[M+H]+	TRUE	C6H13NO2	Analyte List - New Anno	2021	New Anno	23104	[]	TRUE	898.5	-0.247	7.1
L-Lysine	0.99	147.11284	146.10557	L-Lysine	[M+H]+	TRUE	C6H14N2O2	Analyte List - New Anno	2012	New Anno	8948	[]	TRUE	919.7	0.355	13.9
L-Methionine	4.51	150.05829	149.05082	L-Methionine	[M+H]+, [M-H2O+H]+	TRUE	C5H11NO2S	Analyte List - New Anno	2022	New Anno	276898	[]	TRUE	960.3	-0.23	7.7
L-Norleucine	5.9	132.10189	131.09462	L-Norleucine	[M+H]+	TRUE	C6H13NO2	Analyte List - cccc	2021	cccc	8166	[]	TRUE	193.6	-0.089	8.4
L-Phenylalanine	5.12	166.08629	165.07901	L-Phenylalanine	[M+H]+	TRUE	C9H11NO2	Analyte List - New Anno	2022	New Anno	90078	[]	TRUE	948.6	0.212	0.5
L-Proline	7.18	116.07047	115.0632	L-Proline	[M+H]+	TRUE	C5H9NO2	Analyte List - New Anno	2020	New Anno	17838	[]	TRUE	0	-1.011	4.1
L-Tryptophan	5.96	205.09724	204.08996	L-Tryptophan	[M+H]+	TRUE	C11H12N2O2	Analyte List - New Anno	2021	New Anno	106866	[]	TRUE	800.3	0.422	0.8
Leucinic acid	7.88	133.08588	132.0786	Leucinic acid	[M+H]+	TRUE	C6H12O3	Analyte List - New Anno	2000	New Anno	1146	[]	TRUE	0	-0.316	∞
Linoleic acid	15.53	263.2371	280.24036	Linoleic acid	[M-H2O+H]+, [M+H]+	TRUE	C18H32O2	Analyte List - New Anno	2011	New Anno	2404	[]	TRUE	628.2	0.582	13.2
m-Coumaric acid	6.32	165.05463	164.04736	m-Coumaric acid	[M+H]+	TRUE	C9H8O3	Analyte List - cccc	2021	cccc	3384	[]	TRUE	290.2	0.057	7.3
Maltitol	1.53	345.14076	344.13348	Maltitol	[M+H]+	TRUE	C12H24O11	Analyte List - New Anno	1000	New Anno	974	[]	TRUE	0	4.695	∞
Mesoporphyrin IX	7.86	567.29858	566.29131	Mesoporphyrin IX	[M+H]+	TRUE	C34H38N4O4	Analyte List - New Anno	1001	New Anno	1288	[]	TRUE	647	3.528	∞
Methionine	1.9	150.05764	149.05036	Methionine	[M+H]+	TRUE	C5H11NO2S	Analyte List - New Anno	1020	New Anno	10888	[]	TRUE	0	-4.852	4
Methionine sulfoxide	1.2	166.05315	165.04588	Methionine sulfoxide	[M+H]+	TRUE	C5H11NO3S	Analyte List - New Anno	2022	New Anno	2534	[]	TRUE	996.4	-0.468	4.4
Methylmalonic acid	4.58	119.03525	118.02797	Methylmalonic acid	[M+H]+	TRUE	C4H6O4	Analyte List - cccc	2020	cccc	14610	[]	TRUE	0	11.632	7.8
Metoprolol	11.51	268.1884	267.18112	Metoprolol	[M+H]+	TRUE	C15H25NO3	Analyte List - cccc	1010	cccc	928	[]	TRUE	0	-8.364	11.7
Mevalonic acid	6.4	149.07435	148.06707	Mevalonic acid	[M+H]+	TRUE	C6H12O4	Analyte List - cccc	1010	cccc	3098	[]	TRUE	0	-43.592	15.6
N,N-Dimethylformamide	4.52	56.04957	73.05288	N,N-Dimethylformamide	[M-H2O+H]+, [M+H]+	TRUE	C3H7NO	Analyte List - New Anno	2120	New Anno	26084	[]	TRUE	0	1.789	0.5
N-Acetyl-L-alanine	6.96	132.06552	131.05824	N-Acetyl-L-alanine	[M+H]+	TRUE	C5H9NO3	Analyte List - New Anno	2001	New Anno	874	[]	TRUE	870.4	-0.033	∞
N-Acetyl-L-phenylalanine	7.99	208.09697	207.0897	N-Acetyl-L-phenylalanine	[M+H]+	TRUE	C11H13NO3	Analyte List - New Anno	2022	New Anno	1252	[]	TRUE	918.6	0.732	7.7
N-Acetyl-L-tyrosine	6.32	246.0739	223.08378	N-Acetyl-L-tyrosine	[M+Na]+, [M+K]+, [M+H]+	TRUE	C11H13NO4	Analyte List - cccc	2010	cccc	21830	[]	TRUE	0	0.917	14.6
N-Acetylglutamic acid	2.79	212.05302	189.0638	N-Acetylglutamic acid	[M+Na]+, [M+H]+	TRUE	C7H11NO5	Analyte List - cccc	2020	cccc	29446	[]	TRUE	0	0.341	4
N-Alpha-acetyllysine	5.32	189.1235	188.11623	N-Alpha-acetyllysine	[M+H]+	TRUE	C8H16N2O3	Analyte List - New Anno	2022	New Anno	14186	[]	TRUE	960.4	0.629	6.4
N-Methyl-a-aminoisobutyric acid	1.67	118.08621	117.07893	N-Methyl-a-aminoisobutyric acid	[M+H]+	TRUE	C5H11NO2	Analyte List - New Anno	2021	New Anno	25932	[]	TRUE	791.9	-0.43	3.9
N-Methylhydantoin	6.89	115.0539	114.04662	N-Methylhydantoin	[M+H]+	TRUE	C4H6N2O2	Analyte List - cccc	1000	cccc	1300	[]	TRUE	0	32.124	∞
N6-Acetyl-L-lysine	5.55	189.12349	188.11621	N6-Acetyl-L-lysine	[M+H]+	TRUE	C8H16N2O3	Analyte List - New Anno	2021	New Anno	6516	[]	TRUE	581.7	0.626	7.5
Naproxen	2.24	231.09779	230.09051	Naproxen	[M+H]+	TRUE	C14H14O3	Analyte List - cccc	1010	cccc	5822	[]	TRUE	0	-16.404	29.2
Niacinamide	2.27	123.05517	122.0479	Niacinamide	[M+H]+	TRUE	C6H6N2O	Analyte List - New Anno	2022	New Anno	157398	[]	TRUE	905.5	-0.873	3.2
Nutriacholic acid	19.94	413.26628	390.27712	Nutriacholic acid	[M+Na]+, [M+H]+, [M+K]+	TRUE	C24H38O4	Analyte List - New Anno	2020	New Anno	121888	[]	TRUE	0	0.046	7.5
o-Tyrosine	6.32	182.08113	181.07386	o-Tyrosine	[M+H]+	TRUE	C9H11NO3	Analyte List - New Anno	2011	New Anno	9260	[]	TRUE	707.7	-0.109	13.3
Ornithine	2.3	133.0971	132.08983	Ornithine	[M+H]+	TRUE	C5H12N2O2	Analyte List - New Anno	2020	New Anno	1892	[]	TRUE	0	-0.415	5.1
PA(16:0/16:0)	20.79	649.47985	648.47258	PA(16:0/16:0)	[M+H]+	TRUE	C35H69O8P	Analyte List - New Anno	2010	New Anno	0	[]	TRUE	0	-0.47	15
Pantothenic acid	5.48	220.11804	219.11074	Pantothenic acid	[M+H]+, [M+Na]+	TRUE	C9H17NO5	Analyte List - cccc	2011	cccc	2316	[]	TRUE	354.9	0.514	13.9
Pentadecanoic acid	17.02	243.23197	242.2247	Pentadecanoic acid	[M+H]+	TRUE	C15H30O2	Analyte List - cccc	2011	cccc	1018	[]	TRUE	471	0.718	17.7
Phenol	3.02	95.04915	94.04187	Phenol	[M+H]+	TRUE	C6H6O	Analyte List - New Anno	2020	New Anno	4618	[]	TRUE	0	0.074	5.2
Phenylacetaldehyde	12.24	121.06472	120.05737	Phenylacetaldehyde	[M+H]+, [M-H2O+H]+	TRUE	C8H8O	Analyte List - cccc	2021	cccc	3534	[]	TRUE	409.5	-0.807	9.3
Phenylephrine	2.12	168.10199	167.09471	Phenylephrine	[M+H]+	TRUE	C9H13NO2	Analyte List - cccc	2000	cccc	1604	[]	TRUE	0	0.481	∞
Phosphocreatine	2.39	212.04104	211.03377	Phosphocreatine	[M+H]+	TRUE	C4H10N3O5P	Analyte List - cccc	1020	cccc	1040	[]	TRUE	0	-9.821	7.8
Phosphoserine	1.07	186.01638	185.00912	Phosphoserine	[M+H]+, [M+Na]+	TRUE	C3H8NO6P	Analyte List - New Anno	2010	New Anno	8996	[]	TRUE	0	0.978	13.6
Pipecolic acid	1.29	130.08617	129.07889	Pipecolic acid	[M+H]+	TRUE	C6H11NO2	Analyte List - New Anno	2022	New Anno	78458	[]	TRUE	932.1	-0.691	4.8
Propranolol	2.15	260.16071	259.15344	Propranolol	[M+H]+	TRUE	C16H21NO2	Analyte List - cccc	1001	cccc	2898	[]	TRUE	400.4	-14.573	∞
Pterin	3.74	164.05674	163.04946	Pterin	[M+H]+	TRUE	C6H5N5O	Analyte List - New Anno	2021	New Anno	4370	[]	TRUE	727.2	0.475	7.5
Pyridine	1.32	80.04965	79.04237	Pyridine	[M+H]+	TRUE	C5H5N	Analyte List - New Anno	1001	New Anno	1288	[]	TRUE	792.9	2.143	∞
Pyridoxal 5'-phosphate	2.38	248.032	247.02472	Pyridoxal 5'-phosphate	[M+H]+	TRUE	C8H10NO6P	Analyte List - New Anno	2021	New Anno	36958	[]	TRUE	896.2	0.589	4
Pyrrolidonecarboxylic acid	4.68	130.0498	129.04252	Pyrrolidonecarboxylic acid	[M+H]+	TRUE	C5H7NO3	Analyte List - New Anno	2021	New Anno	4446	[]	TRUE	685.8	-0.505	4.4
Quinic acid	5.79	193.06423	192.05696	Quinic acid	[M+H]+	TRUE	C7H12O6	Analyte List - cccc	1020	cccc	770	[]	TRUE	0	-33.119	8.7
Riboflavin	6.83	377.14554	376.13826	Riboflavin	[M+H]+	TRUE	C17H20N4O6	Analyte List - New Anno	2021	New Anno	9898	[]	TRUE	840.4	-0.131	6.8
Ribose	1.9	151.06119	150.05392	Ribose	[M+H]+	TRUE	C5H10O5	Analyte List - cccc	2000	cccc	910	[]	TRUE	0	7.236	∞
Ribothymidine	1.64	259.09255	258.08527	Ribothymidine	[M+H]+	TRUE	C10H14N2O6	Analyte List - cccc	2001	cccc	2296	[]	TRUE	142.2	0.324	∞
Saccharopine	5.74	277.13966	276.13238	Saccharopine	[M+H]+	TRUE	C11H20N2O6	Analyte List - cccc	2010	cccc	3514	[]	TRUE	0	0.809	15.1
Salicin	5.78	287.10614	286.09886	Salicin	[M+H]+	TRUE	C13H18O7	Analyte List - cccc	1010	cccc	3530	[]	TRUE	0	-22.298	14.7
Sphinganine	11.17	302.30542	301.29819	Sphinganine	[M+H]+, [M+Na]+	TRUE	C18H39NO2	Analyte List - New Anno	2021	New Anno	7348	[]	TRUE	703.5	0.107	5.1
Sphingosine	13.16	300.28982	299.28256	Sphingosine	[M+H]+, [M+Na]+	TRUE	C18H37NO2	Analyte List - cccc	2021	cccc	9872	[]	TRUE	141.7	0.32	2.2
Sulfolithocholic acid	6.18	457.26608	456.25881	Sulfolithocholic acid	[M+H]+	TRUE	C24H40O6S	Analyte List - cccc	1010	cccc	3648	[]	TRUE	0	9.157	12.6
Threonic acid	3.97	137.04579	136.03852	Threonic acid	[M+H]+	TRUE	C4H8O5	Analyte List - cccc	2000	cccc	676	[]	TRUE	0	9.808	∞
Tiglylglycine	4.26	158.0811	157.07383	Tiglylglycine	[M+H]+	TRUE	C7H11NO3	Analyte List - cccc	2000	cccc	382	[]	TRUE	0	-0.414	∞
Trans-Cinnamic acid	5.12	149.05988	148.05261	Trans-Cinnamic acid	[M+H]+	TRUE	C9H8O2	Analyte List - New Anno	2000	New Anno	3430	[]	TRUE	0	1.191	∞
Triamterene	5.69	254.11257	253.10529	Triamterene	[M+H]+	TRUE	C12H11N7	Analyte List - cccc	1000	cccc	2776	[]	TRUE	0	-9.057	∞
Umbelliferone	4.03	163.04245	162.03517	Umbelliferone	[M+H]+	TRUE	C9H6O3	Analyte List - cccc	1010	cccc	0	[]	TRUE	0	21.19	25.9
Uracil	3.25	113.03444	112.02716	Uracil	[M+H]+	TRUE	C4H4N2O2	Analyte List - New Anno	2011	New Anno	3768	[]	TRUE	782.5	-1.158	17
Urea	21.64	61.03972	60.03244	Urea	[M+H]+	TRUE	CH4N2O	Analyte List - New Anno	2000	New Anno	896	[]	TRUE	0	1.279	∞
Uridine	6.04	245.07682	244.06955	Uridine	[M+H]+	TRUE	C9H12N2O6	Analyte List - New Anno	2000	New Anno	1516	[]	TRUE	0	0.046	∞
Uridine 5'-monophosphate	1.85	325.04332	324.03605	Uridine 5'-monophosphate	[M+H]+	TRUE	C9H13N2O9P	Analyte List - New Anno	2011	New Anno	5666	[]	TRUE	844.4	0.588	11.5
Xanthosine	5.74	285.08793	284.08065	Xanthosine	[M+H]+	TRUE	C10H12N4O6	Analyte List - cccc	1000	cccc	1238	[]	TRUE	0	17.415	∞
Xanthurenic acid	1.18	206.04126	205.03398	Xanthurenic acid	[M+H]+	TRUE	C10H7NO4	Analyte List - cccc	1010	cccc	1904	[]	TRUE	0	-17.323	24.1
METABOLITES_END
#END