#METABOLOMICS WORKBENCH jravilap_20240827_092849 DATATRACK_ID:5151 STUDY_ID:ST003438 ANALYSIS_ID:AN005649 PROJECT_ID:PR002121
VERSION             	1
CREATED_ON             	August 27, 2024, 10:30 am
#PROJECT
PR:PROJECT_TITLE                 	Genetic screening and metabolomics identify glial adenosine metabolism as a
PR:PROJECT_TITLE                 	therapeutic target in Parkinson’s disease
PR:PROJECT_TYPE                  	Metabolomic profiling of Parkinson's Disease Drosophila model
PR:PROJECT_SUMMARY               	Parkinson’s disease (PD) is the second most common neurodegenerative disorder
PR:PROJECT_SUMMARY               	and lacks disease-modifying therapies. We developed a Drosophila model for
PR:PROJECT_SUMMARY               	identifying novel glial- based therapeutic targets for PD. Human α-synuclein is
PR:PROJECT_SUMMARY               	expressed in neurons and individual genes are independently knocked down in
PR:PROJECT_SUMMARY               	glia. We performed a forward genetic screen, knocking down the entire Drosophila
PR:PROJECT_SUMMARY               	kinome in glia in α-synuclein expressing flies. Among the top hits were five
PR:PROJECT_SUMMARY               	genes (Ak1, Ak6, Adk1, Adk2, and awd) involved in adenosine metabolism.
PR:PROJECT_SUMMARY               	Knockdown of each gene improved locomotor dysfunction, rescued
PR:PROJECT_SUMMARY               	neurodegeneration, and increased brain adenosine levels. We determined that the
PR:PROJECT_SUMMARY               	mechanism of neuroprotection involves adenosine itself, as opposed to a
PR:PROJECT_SUMMARY               	downstream metabolite. We dove deeper into the mechanism for one gene, Ak1,
PR:PROJECT_SUMMARY               	finding rescue of dopaminergic neuron loss, α-synuclein aggregation, and
PR:PROJECT_SUMMARY               	bioenergetic dysfunction after glial Ak1 knockdown. We performed metabolomics in
PR:PROJECT_SUMMARY               	Drosophila and in human PD patients, allowing us to comprehensively characterize
PR:PROJECT_SUMMARY               	changes in purine metabolism and identify potential biomarkers of dysfunctional
PR:PROJECT_SUMMARY               	adenosine metabolism in people. These experiments support glial adenosine as a
PR:PROJECT_SUMMARY               	novel therapeutic target in PD.
PR:INSTITUTE                     	Broad Institute of MIT and Harvard
PR:LAST_NAME                     	Avila-Pacheco
PR:FIRST_NAME                    	Julian
PR:ADDRESS                       	415 Main Street
PR:EMAIL                         	jravilap@broadinstitute.org
PR:PHONE                         	(617) 714-1729
PR:CONTRIBUTORS                  	Sodders M, Kumari N, Okorie E, Shen M, Lakhani M, Marathi A, Sarkar S, Scherzer
PR:CONTRIBUTORS                  	CR, Clish C, Feany MB, Olsen AL, Bullock K, Pierce K, Dennis C, Jeanfavre D,
PR:CONTRIBUTORS                  	Avila-Pacheco, J
#STUDY
ST:STUDY_TITLE                   	Unbiased genetic screening and metabolomics identifies glial adenosine
ST:STUDY_TITLE                   	metabolism as a therapeutic target in Parkinson’s disease
ST:STUDY_SUMMARY                 	Parkinson’s disease (PD) is the second most common neurodegenerative disorder
ST:STUDY_SUMMARY                 	and lacks disease-modifying therapies. We developed a Drosophila model for
ST:STUDY_SUMMARY                 	identifying novel glial- based therapeutic targets for PD. Human α-synuclein is
ST:STUDY_SUMMARY                 	expressed in neurons and individual genes are independently knocked down in
ST:STUDY_SUMMARY                 	glia. We performed a large forward genetic screen, knocking down the entire
ST:STUDY_SUMMARY                 	Drosophila kinome in glia in α-synuclein expressing flies. Among the top hits
ST:STUDY_SUMMARY                 	were five genes (Ak1, Ak6, Adk1, Adk2, and awd) involved in adenosine
ST:STUDY_SUMMARY                 	metabolism. Knockdown of each gene improved locomotor dysfunction, rescued
ST:STUDY_SUMMARY                 	neurodegeneration, and increased brain adenosine levels. We determined that the
ST:STUDY_SUMMARY                 	mechanism of neuroprotection involves adenosine itself, as opposed to a
ST:STUDY_SUMMARY                 	downstream metabolite. We dove deeper into the mechanism for one gene, Ak1,
ST:STUDY_SUMMARY                 	finding rescue of dopaminergic neuron loss, α-synuclein aggregation, and
ST:STUDY_SUMMARY                 	bioenergetic dysfunction after glial Ak1 knockdown. We performed metabolomics in
ST:STUDY_SUMMARY                 	Drosophila and in human PD patients, allowing us to comprehensively characterize
ST:STUDY_SUMMARY                 	changes in purine metabolism and identify potential biomarkers of dysfunctional
ST:STUDY_SUMMARY                 	adenosine metabolism in people. These experiments support glial adenosine as a
ST:STUDY_SUMMARY                 	novel therapeutic target in PD.
ST:INSTITUTE                     	Broad Institute of MIT and Harvard
ST:LAST_NAME                     	Avila-Pacheco
ST:FIRST_NAME                    	Julian
ST:ADDRESS                       	415 Main Street
ST:EMAIL                         	jravilap@broadinstitute.org
ST:PHONE                         	(617) 714-1729
#SUBJECT
SU:SUBJECT_TYPE                  	Insect
SU:SUBJECT_SPECIES               	Drosophila melanogaster
SU:TAXONOMY_ID                   	7227
#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           	-	9Q	Sample source:Fly heads | Sample_ID:Synuclein	RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0001_OLS_FlyPilot_HP-9Q.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0001_OLS_FlyPilot_CP-9Q_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0001_OLS_FlyPilot_CN-9Q.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0001_OLS_FlyPilot_HN_9Q.raw
SUBJECT_SAMPLE_FACTORS           	-	3S	Sample source:Fly heads | Sample_ID:Control	RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0002_OLS_FlyPilot_HP-3S.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0002_OLS_FlyPilot_CP-3S_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0002_OLS_FlyPilot_CN-3S.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0002_OLS_FlyPilot_HN_3S.raw
SUBJECT_SAMPLE_FACTORS           	-	2S	Sample source:Fly heads | Sample_ID:Control	RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0003_OLS_FlyPilot_HP-2S.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0003_OLS_FlyPilot_CP-2S_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0003_OLS_FlyPilot_CN-2S.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0003_OLS_FlyPilot_HN_2S.raw
SUBJECT_SAMPLE_FACTORS           	-	6SA	Sample source:Fly heads | Sample_ID:Control + AKI-KD	RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0004_OLS_FlyPilot_HP-6SA.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0004_OLS_FlyPilot_CP-6SA_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0004_OLS_FlyPilot_CN-6SA.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0004_OLS_FlyPilot_HN_6SA.raw
SUBJECT_SAMPLE_FACTORS           	-	8Q	Sample source:Fly heads | Sample_ID:Synuclein	RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0005_OLS_FlyPilot_HP-8Q.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0005_OLS_FlyPilot_CP-8Q_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0005_OLS_FlyPilot_CN-8Q.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0005_OLS_FlyPilot_HN_8Q.raw
SUBJECT_SAMPLE_FACTORS           	-	5SA	Sample source:Fly heads | Sample_ID:Control + AKI-KD	RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0006_OLS_FlyPilot_HP-5SA.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0006_OLS_FlyPilot_CP-5SA_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0006_OLS_FlyPilot_CN-5SA.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0006_OLS_FlyPilot_HN_5SA.raw
SUBJECT_SAMPLE_FACTORS           	-	10QA	Sample source:Fly heads | Sample_ID:Synuclein + AKI-KD	RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0007_OLS_FlyPilot_HP-10QA.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0007_OLS_FlyPilot_CP-10QA_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0007_OLS_FlyPilot_CN-10QA.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0007_OLS_FlyPilot_HN_10QA.raw
SUBJECT_SAMPLE_FACTORS           	-	12QA	Sample source:Fly heads | Sample_ID:Synuclein + AKI-KD	RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0008_OLS_FlyPilot_HP-12QA.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0008_OLS_FlyPilot_CP-12QA_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0008_OLS_FlyPilot_CN-12QA.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0008_OLS_FlyPilot_HN_12QA.raw
SUBJECT_SAMPLE_FACTORS           	-	1S	Sample source:Fly heads | Sample_ID:Control	RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0009_OLS_FlyPilot_HP-1S.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0009_OLS_FlyPilot_CP-1S_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0009_OLS_FlyPilot_CN-1S.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0009_OLS_FlyPilot_HN_1S.raw
SUBJECT_SAMPLE_FACTORS           	-	4SA	Sample source:Fly heads | Sample_ID:Control + AKI-KD	RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0010_OLS_FlyPilot_HP-4SA.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0010_OLS_FlyPilot_CP-4SA_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0010_OLS_FlyPilot_CN-4SA.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0010_OLS_FlyPilot_HN_4SA.raw
SUBJECT_SAMPLE_FACTORS           	-	11QA	Sample source:Fly heads | Sample_ID:Synuclein + AKI-KD	RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0011_OLS_FlyPilot_HP-11QA.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0011_OLS_FlyPilot_CP-11QA_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0011_OLS_FlyPilot_CN-11QA.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0011_OLS_FlyPilot_HN_11QA.raw
SUBJECT_SAMPLE_FACTORS           	-	7Q	Sample source:Fly heads | Sample_ID:Synuclein	RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0012_OLS_FlyPilot_HP-7Q.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0012_OLS_FlyPilot_CP-7Q_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0012_OLS_FlyPilot_CN-7Q.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0012_OLS_FlyPilot_HN_7Q.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Metabolomics on fly heads was performed using a platform that relies on a
CO:COLLECTION_SUMMARY            	combination of four non-targeted liquid chromatography mass spectrometry (LC-MS)
CO:COLLECTION_SUMMARY            	methods which measure both polar and non-polar metabolites23. n = 3 replicates
CO:COLLECTION_SUMMARY            	per genotype of 25 fly heads each.
CO:SAMPLE_TYPE                   	Heads
#TREATMENT
TR:TREATMENT_SUMMARY             	NA
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Sample homogenates were generated by homogenizing the fly heads in 100 µL water
SP:SAMPLEPREP_SUMMARY            	using a TissueLyser II (QIAGEN) bead mill set to two 2 min intervals at 20.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Shimadzu Nexera X2
CH:COLUMN_NAME                   	Waters Atlantis HILIC (150 x 2 mm, 3 µm)
CH:SOLVENT_A                     	100% water; 10 mM ammonium formate; 0.1% formic acid
CH:SOLVENT_B                     	100% acetonitrile; 0.1% formic acid
CH:FLOW_GRADIENT                 	Isocratically with 5% mobile phase A for 1 minute followed by a linear gradient
CH:FLOW_GRADIENT                 	to 40% mobile phase B over 10 minutes
CH:FLOW_RATE                     	250 µL/min
CH:COLUMN_TEMPERATURE            	30C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Raw data were processed using TraceFinder 3.3 software (Thermo Fisher
MS:MS_COMMENTS                   	Scientific; Waltham, MA) and Progenesis QI (Nonlinear Dynamics; Newcastle upon
MS:MS_COMMENTS                   	Tyne, UK). Metabolite identities were confirmed using authentic reference
MS:MS_COMMENTS                   	standards or reference samples.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Abundances
MS_METABOLITE_DATA_START
Samples	1S	2S	3S	4SA	5SA	6SA	7Q	8Q	9Q	10QA	11QA	12QA
Factors	Sample source:Fly heads | Sample_ID:Control	Sample source:Fly heads | Sample_ID:Control	Sample source:Fly heads | Sample_ID:Control	Sample source:Fly heads | Sample_ID:Control + AKI-KD	Sample source:Fly heads | Sample_ID:Control + AKI-KD	Sample source:Fly heads | Sample_ID:Control + AKI-KD	Sample source:Fly heads | Sample_ID:Synuclein	Sample source:Fly heads | Sample_ID:Synuclein	Sample source:Fly heads | Sample_ID:Synuclein	Sample source:Fly heads | Sample_ID:Synuclein + AKI-KD	Sample source:Fly heads | Sample_ID:Synuclein + AKI-KD	Sample source:Fly heads | Sample_ID:Synuclein + AKI-KD
Phenylalanine-d8 [iSTD]	761673	724801	760481	755753	723632	769786	765946	766150	762714	769995	784442	765437
Valine-d8 [iSTD]	209704	214149	216517	202111	206812	202891	212343	203955	210733	206127	217043	207050
O-Ethylhomoserine	7116	7509	7413	8192	8571	8894	5937	6264	5442	9056	7036	5440
Tridecylamine	7518	10550	12324	16086	11532	17455	23333	9005	10095	8275	13019	7954
N,N-dimethylhexadecylamine	2867	2185	2209	2753	2209	3111	2116	2130	2109	1568	2012	2386
N-Myristoylglycine	822	1006	1049	946	1041	958	806	1223	822	1154	1178	1164
glycidyl linoleate	14347	15040	15893	14916	15177	16128	14336	15530	14117	16005	16596	16814
PC P-13:0 or PC O-13:1	331	468	374	566	538	1035	762	569	605	299	509	565
p-Methylhippuric acid	389	563	699	303	420	503	340	318	656	437	357	349
Tyramine	3381	3410	3919	3368	3217	3322	3680	3336	3609	3279	3991	3245
Hordenine	98	5484	179	125	85	92	90	81	128	151	92	154
Venlafaxine		2492	1706	419	400	141	1300	1276	2318	453		158
Sertraline	180865	154520	133747	215632	221393	198535	224299	207064	205560	219780	231309	256424
Sucrose	1695	2221	659	5607	6560	5041	3098	2348	2688	7318	2800	4737
S-Adenosylmethionine	9240	8688	8561	12770	13970	13710	9581	11101	13171	16070	12949	12256
N-Acetyl-D-galactosamine	7990737	8800817	8597167	4703702	4179839	5834268	4589462	4991398	6309853	4865526	4902823	4570947
Hexose	389664	440447	439436	1365098	1659457	1734238	1333126	1671271	1720194	1496388	1310117	1636557
1-Methylguanine	3533	2943	3468	4166	4198	4126	2924	3446	3593	4352	4234	5550
7-Methylguanine	18978	20666	23629	23039	22582	27403	16052	17498	21742	23478	20564	22033
Deoxyadenosine	778	175	571	278	291	353	276	293	112	288	542	498
Deoxyguanosine	288436	238928	284829	260199	278533	276219	227345	258173	297341	302958	281832	401258
Adenosine	608543	572209	722711	1412575	1643844	2191027	805717	1258802	1100912	2251318	1366899	1532559
1-Methyladenosine	292554	286026	329564	230354	200913	225222	221634	199250	222990	243442	250950	281058
Guanosine	1305822	1183935	1035982	1171043	1150828	1161756	1177031	1148749	1391024	1226014	1267972	1497245
Xanthosine	650	524	385	1122	865	1374	696	543	764	853	914	1218
5'-Methylthioadenosine	78044	62305	63134	106332	86435	79240	82919	77599	91396	121080	104097	117594
1-Methylguanosine	125613	110589	109358	161929	156123	170160	115222	122750	132955	161614	158776	190914
2-Methylguanosine	2338	1980	2530	2946	2970	2967	1807	1504	1593	2904	2192	3004
N2,N2-Dimethylguanosine	2019	797	1234	4387	3877	5084	2205	2402	2309	4944	4402	5723
Xanthine	15334	11240	15833	24894	17016	21114	12810	11093	13296	14518	14305	16438
3-Methylxanthine	254	336	386	318	316	290	545	517	722	220	236	202
Uric acid	407106	377497	378668	389422	301552	361300	261028	217374	242048	306823	365947	302754
1,7-Dimethyluric acid	169739	271730	306049	218075	221437	249617	334668	424524	540664	149736	151340	133051
Ectoine	1486	1683	1613	2414	1917	2084	1026	1297	1119	1764	1329	1246
Cytidine	34343	40096	31711	38051	40978	51478	30032	34924	38943	49502	46850	52112
5-Methylcytidine	3303	3377	3154	3921	4728	5728	2798	2739	4032	6692	6497	7911
Cytosine	9995	11799	8969	12037	12585	15870	9464	10305	11591	15332	13531	15910
5-Methylcytosine	1042	1190	987	890	1090	1030	1312	1164	869	1776	1373	1082
Thiamine	25961	24997	23299	30867	28266	30315	29013	36216	30454	44994	24985	32353
Glycine	7223	5271	4202	4991	4816	5062	3137	3450	3452	5833	4174	4608
beta-Alanine	37983219	39801982	42436213	82452747	84958072	107654916	26246385	75675994	44391136	199327208	67353853	75491758
Alanine	189578	157559	155008	252874	227483	248611	173703	182241	207106	273078	203302	229232
Serine	23968	24078	24341	32570	23767	31124	22994	27311	24305	43954	28801	32054
Proline	4107098	3584525	3365752	4430790	4419942	4686021	3308181	3540626	4229456	5121085	4147578	4298157
Betaine	320152	350310	348118	384294	362050	452707	278365	302936	242077	339891	330651	287301
Valine	13199387	13528799	19198777	14889919	12869920	16363697	9881651	11684746	10248462	21437900	13223078	12666898
Threonine	37345	34191	45992	38062	26886	34219	35212	42093	50294	59494	41910	55477
Pipecolic acid	8435	14807	10151	17491	3954	5236	12661	3330	11814	23695	13593	11881
N-Acetylalanine	600	863	398	749	520	611	834	677	856	1021	780	575
Hydroxyproline	655	467	539	1497	2719	5172	661	582	386	893	671	1131
Creatine	4669	5058	4818	4483	4873	7922	4788	4713	4737	4361	4572	4691
Isoleucine	16181915	15349861	22487825	14731205	14576583	18475137	11633628	12495008	11971543	21015379	12784060	15164119
Leucine	18229756	18143354	26822815	19069182	16705030	22011120	13827722	16205887	15035885	29446446	16215710	18722520
beta-Leucine	402	423	557	413	381	495	324	417	397	473	402	422
Asparagine	57310	49377	57215	55476	54316	72106	51790	75215	71846	82916	68620	83023
Ornithine	5645	5868	5455	6670	5894	7083	3982	5779	4575	7935	6298	7506
Aspartic acid	18041	19105	19359	10957	6494	13220	15270	5978	12255	6468	10908	6882
Proline betaine	14255	16095	13656	22805	16229	26638	10106	12507	9656	15072	14188	14049
4-Acetamidobutanoic acid	1856	1867	1682	2116	1804	2272	1741	1850	2037	2201	2109	2033
4-Guanidinobutanoic acid	6554	5707	5782	7551	7966	8411	5988	6424	6715	6834	7199	7509
Glutamine	582772	566005	631117	394686	429131	635203	789124	1187060	1107427	1342150	1057748	1230775
Lysine	430368	318492	639168	359968	331333	554274	387317	593537	584291	447950	449659	625900
Glutamic acid	315321	242935	253173	343849	312856	332003	233380	208525	275721	256850	295391	312097
Methionine	15370	14262	15753	19640	18403	19571	14475	14609	14650	34660	18072	17625
S-Methylcysteine S-oxide	29463	28867	26408	30195	32700	33579	24734	30790	30675	37021	28940	32733
Histidine	107949	104063	153964	117748	131332	163910	121693	181389	154177	269392	168370	223872
2-Aminooctanoic acid	2796	2319	1724	2554	2896	3431	952	1350	1499	1660	1576	1927
N(6)-Methyllysine	6602	8289	9474	8097	6380	6442	4712	4228	7429	8183	6091	7641
Methionine sulfoxide	130590	117207	99160	188793	199041	188167	147850	185970	211063	404100	288985	464957
Phenylalanine	19354134	19427151	26581284	19550604	16840360	22843866	16053199	17996114	17274102	24430777	15851494	18969078
3-Methylhistidine	12561	12882	13491	23484	21734	26589	16845	18549	16009	40300	26799	27410
Gabapentin	1638	1530	1561	1592	1495	1523	1633	1607	1733	1619	1599	1641
N-Acetylleucine	839	887	885	1186	1092	1314	1077	1254	1656	838	914	1360
N-Acetylornithine	214	227	251	344	364	462	170	387	134	381	214	204
Arginine	3494726	3406457	3433176	3896836	3785621	4002312	3386166	3762076	3794437	4988737	3857432	4051718
N(6),N(6)-Dimethyl-lysine	1427	2093	3090	1690	1424	1778	1579	1286	1379	6026	1344	1431
N-Acetylaspartic acid	4889	4791	10786	682	524	730	12676	11654	20305	5748	5574	8063
Citrulline	5129	4720	3260	6248	5465	5656	4788	12195	4681	11162	5388	4621
Tyrosine	1345685	1772364	4553862	373226	317943	494643	3045535	491391	749488	552724	1281343	402062
N-Acetylglutamine	680	541	559	551	508	595	673	857	852	1012	1011	1056
N6-Acetyllysine	1917	1587	2401	2047	2032	2196	1281	1504	2128	1927	1646	2026
Targinine	8285	6761	7749	13842	12084	18101	8976	8290	9355	16836	15758	19579
N-6-Trimethyllysine	5798	7501	7676	4836	4920	6741	7423	5034	4281	94243	6893	4100
N-Acetylglutamic acid	7080	6484	6356	8452	7488	9283	7867	8504	10302	15856	11754	13589
N-Acetylhistidine	8350	7400	7474	3677	3268	4085	3980	5183	4483	10311	4763	5049
Dimethylarginine	69473	54154	61554	97640	92733	124724	79913	74786	85058	93487	80121	92759
Symmetric dimethyl-arginine	505617	441702	411934	651816	592647	751222	510905	482584	507432	573223	387707	549075
Tryptophan	7583146	7752734	7522884	8797234	7926614	9888897	6386821	10924284	7359856	11016398	7879603	9734840
N-Acetylarginine	80306	81338	90758	108061	128388	107912	88314	97482	88654	221006	184343	237632
Pantothenic acid	935881	1372719	991007	1038912	1008333	1207505	1026622	1148971	1115931	1325415	1114247	630925
Cystine	441	342	692	479	527	640	409	506	837	464	761	968
Argininosuccinic acid	2452	1331	1612	4191	2477	2433	1471	947	1393	1497	1325	1955
Ala-Ala	88	125	172	220	209	209	108	187	143	328	212	150
Pro-Gly	839	760	662	889	766	963	722	910	790	1637	744	987
Pro-Ala	1620	1799	1560	1617	1811	1993	1348	1883	1814	2679	1780	2061
Leu-Gly	1772	1764	1098	1797	1806	1976	1393	1673	1461	2936	1670	1665
Pro-Pro	3492	2950	2721	3605	3279	4001	3484	3481	3688	8399	3950	4936
Ile-Pro	6646	6731	5548	6487	6487	6873	6988	6275	6516	12686	7032	7706
Ile-Glu	1267	1057	1866	1314	1280	1745	735	767	657	1062	923	1045
Glu-Lys	670	343	665	574	571	801	518	487	430	427	566	787
Tyr-Lys	1037	972	813	1173	1108	1327	913	1052	1045	3324	1050	1574
Tyr-Tyr	476	394	222	251	177	352	562	134	784	974	628	
Glutathione	25547	25971	2984	37130	19422	18708	33718	14036	5622	18419	32515	14410
N-Acetylputrescine	1792	2110	2192	1821	1946	2231	1955	2144	2361	2404	2008	2192
N-Acetylcadaverine	2165	1973	2256	1951	2010	1948	2170	2040	2000	2125	2201	2008
N1-Acetylspermidine	83343	94781	36109	109297	67273	75398	97615	71674	97660	143821	104753	87196
N1-Acetylspermine	5917	5773	3207	5205	3625	3615	1880	2772	4557	3676	3157	2071
sn-Glycero-3-phosphocholine	89500	234738	66723	198084	111994	128821	114886	157742	114216	301688	162465	128054
Taurine	1301032	1180253	1145684	1295263	1237467	1261671	1143803	1153709	1188808	1251463	1101033	1004140
Diethanolamine	13661	14759	14588	12628	17251	17114	12463	13680	13888	10608	13494	13965
Histamine	457243	462629	397540	701937	642987	714906	443117	463291	501879	760161	619043	730628
1-Methylhistamine	117097	99168	102215	275506	202730	260695	103570	107441	87924	274462	178328	180025
L-Histidinol	1180	908	1038	1288	1030	1167	938	1042	1047	1352	973	1055
N-Acetylhistamine	6478	12671	11850	26098	18681	16724	5690	10695	12877	37841	10432	6390
Spermidine	3655053	3894947	3632924	3927487	4171643	4754268	2469294	3282689	4847259	4691629	3694829	4758857
Triethanolamine	18063	20349	23199	22068	15033	17456	23709	13890	22559	11834	17193	19911
Tributylamine	4152	5153	5548	4696	4766	6021	5216	4753	4697	4900	5055	4727
Carnitine	3132914	2719249	2297462	1897358	2694088	2181764	2457874	2451722	2826248	3549412	2317627	2267375
Choline	4344260	3724221	3494976	4619602	4136891	4381067	4236318	4160361	4305717	5368349	4267806	4601241
Choline phosphate	192659243	274966826	162511510	199093354	253891356	226482810	135990517	124124905	160667736	210597940	212641137	95877411
Cyclohexylamine	5983	5940	6890	6115	6204	6367	5131	5921	5317	5285	6372	5832
N,N-Dicyclohexylamine	5653	6448	5900	7035	8888	13002	7245	9861	7060	10521	14509	8319
Metformin	2708	5753	3300	2829	3278	3456	3478	5025	3384	3255	2959	2991
Methylguanidine	72067	83840	109176	124578	104329	171245	104804	86332	74134	132020	95267	136084
Agmatine	2400	2300	2035	2250	2599	2736	1723	2301	2023	5632	2795	2197
Creatinine	8000	9211	8460	9233	8723	11648	10218	8839	8276	8018	8367	8979
Biliverdin	25396	16808	10175	22199	12527	17056	10027	16108	10430	25840	14053	23545
Imidazoleacetic acid	2843	2833	2616	2564	2549	3176	3061	3039	2643	5181	2891	3517
Urocanic acid	294032	419175	172426	534477	230625	277123	307742	1712656	442579	725524	218441	323404
Imidazolepropionic acid	1036	663	688	637	576	719	514	1234	585	531	591	576
5-Methoxytryptophol	725754	1442389	1093233	537995	467731	481136	1013169	464845	338183	823655	913432	945162
2-Oxindole-3-acetate	6976	10175	7717	5354	7176	5363	5684	5990	7005	7347	4073	5454
Heme	98868	142656	133872	222751	268627	337367	149134	264440	275244	538704	223188	249821
Biopterin	3710409	3617281	3522251	2111047	1884653	2095476	1996035	1780391	2182996	1774080	1864169	1822481
Pterin	684632	629821	671034	906017	849104	850388	1011057	987442	1033167	952039	862517	856383
Isoxanthopterin	448672	466508	484940	355047	301537	335883	304073	301393	340972	298135	313804	225402
Xanthopterin	14419503	16737089	17973400	12275945	10605313	12672115	13781756	11804780	16320285	12117874	12937345	11851306
Pyridoxal	12989	10963	12994	16069	15404	13588	14149	13394	18956	14682	12947	17047
Niacinamide	115988	239030	253598	120316	179106	207535	88296	196047	302693	157874	103129	124754
Nicotinic acid	92379	91439	84424	128604	117080	155440	83891	125398	116438	147975	108775	136378
Trigonelline	10801	12800	11104	13742	11545	19599	6205	8521	6347	10567	7302	9541
Pyroglutamic acid	420	369	400	455	532	569	465	934	641	838	648	817
Kynurenic acid	34017	26649	32720	186540	130857	158395	32155	34375	23720	57580	70236	106896
Serotonin	2008	2026	2062				2332	1155	1452	53	41	
N-Acetylserotonin	10051	7349	6152	35023	28083	30136	9859	12393	11689	30005	30446	27372
Melatonin	171	321	136	362	298	522	81	405	291	673	600	964
Allantoin	111			127			43	32		240	288	280
13-cis-Retinoic acid	17231	22106	17256	25335	22322	24479	12983	19230	18565	20132	17990	22095
gamma-Aminobutyric acid	64971104	62487485	63616214	88423800	79956100	90993797	66964798	63666738	73968673	93396409	79249322	75311593
5-Amino-levulinic acid	1646	1965	1867	1687	1506	1672	1099	802	929	1384	1218	1238
Myristoleic acid	15142	20681	14774	20009	17927	16485	19304	16575	19017	15383	15630	15771
Pantothenol	7336	6679	4764	7365	4358	15121	3327	7214	15978	4440	2905	4785
Lauroyl diethanolamide	18795	28800	24004	24141	45687	25602	29528	23901	26076	23229	250281	22134
Palmitoleoyl-EA	19164	10180	11791	9905	10500	13132	15934	12643	11869	14840	17470	13028
Palmitoyl-EA	1686	1150	1635	2284	1716	1267	1839	1269	1846	1385	1412	1709
Linoleoyl-EA	126417	11599	38655	11905	16177	38134	106664	52122	42061	111074	139185	42214
Oleoyl-EA	88013	15972	34220	15884	21007	34372	65947	42734	35413	68611	90534	39109
Arachidonoyl-EA	118319	15475	42555	15813	21666	37668	91108	52117	42319	99604	112499	45274
Stearamide	7294	2370	4895	2398	2941	4725	4237	4517	3939	5548	5733	6035
Putrescine	4046	5275	3647	10977	9817	11985	5567	3970	5098	13647	12187	13760
Cadaverine	387903	249632	333090	317925	222752	324517	173203	189191	156285	293881	148325	141501
Tetradecylamine	203668	280985	403836	257302	145595	177329	84624	135135	153786	152338	116927	198579
3-Dehydroxycarnitine	26975	28324	33904	30207	24678	34348	22532	21230	23547	70469	27492	24818
CAR 2:0	852531	657085	638717	626869	812210	788938	648628	914098	905186	1897698	585270	918353
CAR 3:0	122317	184502	141919	39267	68189	61009	62149	71417	30798	145609	24117	82227
CAR 4:0	1109	1248	1211	569	841	1223	422	1041	466	5329	602	904
CAR 14:0	24982	30278	21244	19364	17913	23671	11478	22857	25242	28880	6998	17246
CAR 16:0	99087	90635	69674	78101	125359	90066	100272	206076	180422	177069	91823	137396
CAR 18:2	35769	38742	32797	32554	28494	37208	24767	42495	53657	58779	24676	40550
CAR 18:1	115151	108623	90765	99187	141408	125987	121071	184961	184557	236795	118131	159148
CAR 18:0	43322	40228	30338	27713	38150	35201	37380	55187	63249	54040	40019	38895
CAR 20:0	30588	35584	21875	17270	23695	22437	25159	37695	52365	45313	31894	38208
DG 34:3	21880	21229	23205	29922	25329	30464	27743	26064	29831	32188	29060	37767
DG 36:4	12775	10966	10528	11744	7479	10683	17735	11420	15783	20825	17686	16941
DG 36:3	6851	4672	3973	9238	6520	7461	9818	7714	8469	11270	10980	11129
TG 44:2	7935241	7574488	7596882	8541704	8948162	9699441	7572632	8665442	10055793	7875335	7664467	9491179
TG 44:1	24414180	22535903	22559818	26654469	27648133	27583761	20505442	22736740	23301459	25053658	23437161	24439039
TG 46:2	13545623	13209417	13267041	13972502	14552465	15585367	14094125	14938838	15668714	14699640	13985579	15588809
LPC 14:0	776447	665470	607754	797740	761737	851809	641142	791465	792124	724690	596874	822901
LPC 16:1	8436483	9379137	7330972	8065705	9980933	10787509	7401363	8666993	9262573	7810284	7373493	9160298
LPC 16:0	3450704	3542779	2944379	3408757	3637502	4006025	3275714	3619715	3695345	3779743	3259763	4094878
LPC 18:3	1086123	1174501	1092356	997748	1066656	1304044	799004	903494	1130842	760694	803010	1296011
LPC 18:2	7553255	8003238	7322002	7670256	8779968	9298071	6455374	7312001	8721118	6435989	6764570	9122711
LPC 18:1	6124861	6801214	5324665	7209220	7937766	8021790	6794269	8130307	7690416	7469607	5830309	8389911
LPC 18:0	206836	201094	128604	257273	240124	313971	144894	167603	121767	259259	219581	195060
LPC 20:5	388533	430804	410116	385302	456408	469324	341767	402089	469018	326287	346546	460780
LPC 20:4	1128219	1235945	911035	1449051	1378444	1500519	1161252	1551209	1535628	1299879	837838	1587514
LPC 20:1	6309	6321	4815	8552	9779	10107	6596	6728	6290	9135	6391	8121
LPC 22:5	370694	424915	323158	526674	522111	663102	386603	491679	503893	543390	411183	673175
LPC 22:4	11271	12770	8411	16643	19567	18652	13076	11811	12286	17496	11519	16647
PC P-32:0 or PC O-32:1	14051	17895	13539	16118	16584	17643	13488	18191	17227	22076	14872	16302
PC O-32:0	1414	625	1089	643	1770	1970	744	1390	998	1882	1163	1599
PC P-34:2 or PC O-34:3	14539	15848	17745	10066	10980	12043	4975	7944	8787	4467	3623	4529
PC P-34:1 or PC O-34:2	38631	43101	37236	29975	31451	38259	25864	36035	36566	37549	26451	30122
PC P-34:0 or PC O-34:1	29824	28772	28064	35321	30940	38370	25903	32840	27207	34389	28498	32308
PC P-36:5 or PC O-36:6	5149	6650	7224	5186	6482	6285	183	718	368		152	177
PC P-36:3 or PC O-36:4	6878	8035	8578	6748	8649	9532	2734	6750	8650	4737	5148	4009
PC P-36:2 or PC O-36:3	32951	37877	35855	32711	30005	44627	16876	20928	26589	23833	21608	28161
PC P-36:1 or PC O-36:2	142054	170297	146772	155641	140935	184829	84720	90738	118364	123380	101509	108583
PC 28:0	178845	144167	143795	170250	142691	183999	116132	150721	166600	195769	127755	175387
PC 30:2	40199	36581	28682	45895	35257	48160	26282	32532	42857	67537	40839	47450
PC 30:1	1033993	938917	846508	1221602	1095164	1247495	654073	786559	905839	1559181	911508	1043604
PC 30:0	396908	340670	329912	373720	359842	400033	388661	428824	441642	644932	439534	505531
PC 31:1	155755	182376	162034	156380	121429	160418	139436	171727	161544	241731	171264	166744
PC 32:3	79203	75911	75353	86161	77088	93266	64908	94185	104878	135621	92505	118498
PC 32:2	3646151	4031234	3308822	3963474	3920193	4613396	2876167	3623116	4375232	6990996	4252201	4355118
PC 32:0	2167974	2216069	2048466	2130053	1967859	2339341	1893034	1951325	2285327	2773824	2338205	2493742
PC 33:2	231970	255827	247967	267861	213309	299725	225711	309543	295005	473020	332034	345661
PC 33:1	467376	549711	500513	499608	399139	529618	524848	605102	518679	782256	581500	588006
PC 33:0	238114	265081	256724	224911	183424	236206	227550	236298	230282	296832	243254	294037
PC 34:4	627351	653744	556461	733187	686928	798023	582536	694169	702841	1082678	780037	789282
PC 34:1	6016443	6750799	6023129	7165534	6850808	8085679	6814633	7214894	7378350	9698181	8256266	7380993
PC 35:3	141542	159857	147556	154647	129059	180223	133933	163823	146886	241294	181865	169004
PC 35:2	460873	512251	532050	531144	426727	594353	437636	565099	561603	763941	579718	682353
PC 36:5	1329153	1374278	1335528	1547893	1349805	1660790	1066964	1310443	1520598	1798919	1487825	1575133
PC 36:4	3153598	3367579	3236494	3723920	3318796	4292049	2393294	3077971	3883974	4861784	3865631	3925296
PC 36:3	4227133	4727274	4503391	5174049	4706525	6250269	3771965	4751417	5321642	7901320	5917792	5622275
LPE 14:0	109884	96116	82826	92195	96312	108455	95814	123526	117608	104171	97578	132657
LPE 15:0	14637	16995	14704	10911	8012	10701	14442	16907	12535	13276	8713	12204
LPE 16:1	7867184	8383017	6705799	7850244	9600217	9771128	6602999	8423522	7040625	7848370	6013744	7149698
LPE 17:0	37946	47909	34301	41557	35525	46498	43766	52892	34503	70720	45697	66517
LPE 18:3	4415769	4556522	4220336	4312677	4371909	5049737	3240142	3766424	4343361	3109839	3381627	4925091
LPE 18:2	15938117	16028600	14408737	16688740	16432278	18636052	14984576	17319220	16982704	15288889	15473582	17826337
LPE 18:1	10236361	10005935	8288550	11598554	12478930	13259970	10151277	12038353	10988343	14459162	10463317	12916153
LPE 18:0	469018	438150	315575	615721	487209	663281	434111	435039	368353	836639	698246	582794
LPE 19:1	9351	8506	6647	8623	10032	9796	7724	9143	7273	10064	6175	11141
LPE 20:3	19036	15872	14471	29543	19280	24280	20645	16813	15153	45964	35003	24684
LPE 20:2	12328	13201	10078	16169	18539	17379	12067	15632	20485	22395	21654	39334
PE P-34:2 or PE O-34:3	57026	56840	56094	49138	42642	57567	60463	61493	74829	49183	53019	56036
PE P-34:1 or PE O-34:2	67572	65246	65747	63451	65530	72273	83976	84857	90020	71843	72837	62957
PE P-34:0 or PE O-34:1	131657	141492	127266	172180	204200	186104	223449	228257	176411	206391	241380	175070
PE P-36:2 or PE O-36:3	2260761	2446219	2349793	2334379	2075064	2445408	1935929	2003389	2280644	1964637	1886823	2589787
PE P-36:1 or PE O-36:2	2035922	2236031	2016526	2302047	2154387	2381744	2302360	2377750	2187304	2058680	2159489	2224427
PE P-38:2 or PE O-38:3	196183	212208	184623	183027	188365	198408	157831	165863	181621	165697	163154	212581
PE 30:0	67115	45657	56520	50554	59063	55262	62066	75425	78702	101990	75237	103976
PE 32:1	2638522	2581916	2164842	2463935	2800171	2730170	2054952	2172093	2337601	2577658	1984562	1868755
PE 34:2	2520779	2575488	2511658	2767512	2608074	3004301	2496306	2864365	2696882	4205493	2827026	2683305
PE 34:1	1621638	1666755	1620125	1850043	1728019	1872994	1787537	1960527	1887127	2220653	1903596	1923255
PE 34:0	128256	137579	124401	98877	76604	98715	121615	136438	119538	151273	110721	126601
PE 35:2	51620	52998	58529	52717	45465	55583	62076	65810	44375	93057	66466	66693
PE 36:4	1604764	1616195	1746304	1683086	1401046	1760900	1287088	1529841	1675035	1886079	1585673	1777010
PE 36:3	2273576	2420515	2426732	2442023	2324700	2712771	2128020	2504197	2288578	3369638	2557717	2670962
PE 36:2	2650013	2949588	2781071	3127476	3061891	3338244	2814862	3068227	2756689	3820431	3245655	3034353
PE 38:6	14756	15621	14181	19809	21157	16210	22287	21509	16256	20974	24766	20680
Cer 18:1;O2/2:0	4432	4638	5614	4523	5014	4078	5361	4738	4695	4514	4458	4905
Cer 18:1;O2/4:0	310915	45850	125621	45765	60052	102088	233672	152857	130397	257135	292380	144759
Cer 18:1;O2/6:0	2485	2517	3145	2194	2689	2494	2447	2768	2582	2980	2578	2609
Cer 18:1;O2/12:0	1149	1523	1668	1584	1456	1597	1144	1814	1313	1656	1236	1508
Cer 18:1;O2/14:0	11264	11909	9815	16080	12545	19128	13195	15139	24275	24523	16641	16533
Cer 18:1;O2/16:2	9631	14992	15649	20948	20953	17873	13253	14600	22167	51857	19610	57226
Cer 18:1;O2/16:1	36182	47321	32699	56109	53688	63010	49130	34819	53060	64620	61491	64142
Cer 18:1;O2/16:0	210231	242265	193450	261919	255756	296557	230382	242682	289451	339291	272020	295192
Cer 18:1;O2/17:0	12362	14066	10587	12117	12621	14653	9949	11158	14233	12458	7676	9813
Cer 18:1;O2/18:2	28968	47747	41577	43014	40287	43990	40884	58838	56906	139353	39806	131500
Cer 18:1;O2/18:1	4694	9273	5926	9761	8404	13111	6307	9737	11323	8739	11562	9923
Cer 18:1;O2/18:0	388698	409124	381421	440920	431841	504070	388961	461759	486656	610354	458810	503733
Cer 18:1;O2/19:1	10365	8901	6404	8096	9987	9359	4195	9846	11595	5873	3577	4830
Cer 18:1;O2/19:0	17031	17328	14287	16957	17455	19222	14246	17431	18526	24337	17379	15132
Cer 18:1;O2/20:2	3310	5592	3534	9038	5605	8302	8013	7366	4723	37627	7486	24738
Cer 18:1;O2/20:1	15084	17113	13647	17588	18135	21774	13751	16266	17578	28366	26078	17173
Cer 18:1;O2/20:0	93048	86209	89498	99051	97903	111012	74281	97413	101178	138539	96947	111758
GlcCer 18:1;O2/18:0	39132	38464	38555	105413	113743	104674	43292	55372	51055	126948	119697	154035
GlcCer 18:1;O2/20:0	1550	3770	2077	23696	24663	22633	2720	3588	3626	30499	23442	37490
Phytosphingosine	981	1307	831	1950	1131	2145	955	3257	1846	2253	1471	2819
Sphinganine	658	776	3181	1913	1504	868	1093	2570	1926	4254	1980	1879
C20 Sphinganine	11858	9805	8720	16960	14147	16227	16564	7934	14790	10997	13313	41725
C14 Sphingosine	83397	73435	84033	110229	110989	141502	90682	97432	126267	114882	106090	142612
C16 Sphingosine	4044	4328	5634	5277	15977	7445	4574	4279	4287	4229	3828	5011
C20 Sphingosine	1003	165	282	988	1304	989	2292	559	290	646	1396	924
C22 Sphingosine	1095	480	602	1267	1354	827	1231	974	638	1130	2057	1034
Progesterone	15279	17908	14027	10192	10670	16224	11874	15221	17277	15207	12228	14852
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	MZ	RT	HMDB_ID	HMDB_ID_specificity (1=match,2=representative)
Phenylalanine-d8 [iSTD]	174.1364	6.88	internal standard	NA
Valine-d8 [iSTD]	126.1367	7.59	internal standard	NA
O-Ethylhomoserine	148.0968	7.59	NA	NA
Tridecylamine	200.2373	5.93	NA	NA
N,N-dimethylhexadecylamine	270.3153	5.86	NA	NA
N-Myristoylglycine	286.2373	2.44	HMDB0013250	1
glycidyl linoleate	337.2733	1.75	NA	NA
PC P-13:0 or PC O-13:1	452.2776	8.05	NA	NA
p-Methylhippuric acid	194.0812	2.77	HMDB0013292	1
Tyramine	138.0913	6.45	HMDB0000306	1
Hordenine	166.1226	6.56	HMDB0004366	1
Venlafaxine	278.2111	6.31	HMDB0005016	1
Sertraline	306.0805	5.45	HMDB0005010	1
Sucrose	343.1230	6.35	HMDB0000258	1
S-Adenosylmethionine	399.1441	10.31	HMDB0001185	1
N-Acetyl-D-galactosamine	222.0984	5.78	HMDB0000853	1
Hexose	203.0526	4.97	HMDB0000122	2
1-Methylguanine	166.0723	5.26	HMDB0003282	1
7-Methylguanine	166.0723	5.89	HMDB0000897	1
Deoxyadenosine	252.1089	5.29	HMDB0000101	1
Deoxyguanosine	268.1038	5.52	HMDB0000085	1
Adenosine	268.1037	5.12	HMDB0000050	1
1-Methyladenosine	282.1193	7.84	HMDB0003331	1
Guanosine	284.0986	5.45	HMDB0000133	1
Xanthosine	285.0827	4.51	HMDB0000299	1
5'-Methylthioadenosine	298.0964	4.35	HMDB0001173	1
1-Methylguanosine	298.1142	5.12	HMDB0001563	1
2-Methylguanosine	298.1142	5.42	HMDB0005862	1
N2,N2-Dimethylguanosine	312.1299	5.51	HMDB0004824	1
Xanthine	153.0407	3.80	HMDB0000292	1
3-Methylxanthine	167.0564	3.50	HMDB0001886	1
Uric acid	169.0356	4.48	HMDB0000289	1
1,7-Dimethyluric acid	197.0670	2.72	HMDB0011103	1
Ectoine	143.0815	9.12	HMDB0240650	1
Cytidine	244.0920	6.04	HMDB0000089	1
5-Methylcytidine	258.1082	6.16	HMDB0000982	1
Cytosine	112.0506	6.03	HMDB0000630	1
5-Methylcytosine	126.0664	6.60	HMDB0002894	1
Thiamine	265.1115	9.72	HMDB0000235	1
Glycine	76.0393	8.13	HMDB0000123	1
beta-Alanine	90.0549	8.20	HMDB0000056	1
Alanine	90.0550	8.00	HMDB0000161	1
Serine	106.0499	7.87	HMDB0000187	1
Proline	116.0707	8.28	HMDB0000162	1
Betaine	118.0864	9.15	HMDB0000043	1
Valine	118.0864	7.57	HMDB0000883	1
Threonine	120.0658	7.80	HMDB0000167	1
Pipecolic acid	130.0864	8.14	HMDB0000716	1
N-Acetylalanine	132.0656	3.69	HMDB0000766	1
Hydroxyproline	132.0657	8.08	HMDB0000725	1
Creatine	132.0769	8.52	HMDB0000064	1
Isoleucine	132.1020	7.25	HMDB0000172	1
Leucine	132.1020	7.12	HMDB0000687	1
beta-Leucine	132.1020	8.18	HMDB0003640	1
Asparagine	133.0609	8.12	HMDB0000168	1
Ornithine	133.0973	9.48	HMDB0000214	1
Aspartic acid	134.0449	8.12	HMDB0000191	1
Proline betaine	144.1019	9.39	HMDB0004827	1
4-Acetamidobutanoic acid	146.0812	3.63	HMDB0003681	1
4-Guanidinobutanoic acid	146.0924	7.44	HMDB0003464	1
Glutamine	147.0764	8.24	HMDB0000641	1
Lysine	147.1128	9.59	HMDB0000182	1
Glutamic acid	148.0604	7.83	HMDB0000148	1
Methionine	150.0584	7.20	HMDB0000696	1
S-Methylcysteine S-oxide	152.0383	8.72	HMDB0029432	1
Histidine	156.0768	9.59	HMDB0000177	1
2-Aminooctanoic acid	160.1332	6.59	HMDB0000991	1
N(6)-Methyllysine	161.1285	9.89	HMDB0002038	1
Methionine sulfoxide	166.0533	8.84	HMDB0002005	1
Phenylalanine	166.0863	6.87	HMDB0000159	1
3-Methylhistidine	170.0924	10.10	HMDB0000479	1
Gabapentin	172.1332	7.17	HMDB0005015	1
N-Acetylleucine	174.1125	2.88	HMDB0011756	1
N-Acetylornithine	175.1077	8.60	HMDB0003357	1
Arginine	175.1189	9.35	HMDB0000517	1
N(6),N(6)-Dimethyl-lysine	175.1441	10.46	HMDB0013287	1
N-Acetylaspartic acid	176.0554	4.60	HMDB0000812	1
Citrulline	176.1030	8.56	HMDB0000904	1
Tyrosine	182.0812	6.99	HMDB0000158	1
N-Acetylglutamine	189.0870	7.29	HMDB0006029	1
N6-Acetyllysine	189.1234	8.54	HMDB0000206	1
Targinine	189.1346	9.57	HMDB0029416	1
N-6-Trimethyllysine	189.1598	11.43	HMDB0001325	1
N-Acetylglutamic acid	190.0710	4.79	HMDB0001138	1
N-Acetylhistidine	198.0874	8.67	HMDB0032055	1
Dimethylarginine	203.1503	9.93	HMDB0001539	1
Symmetric dimethyl-arginine	203.1503	9.82	HMDB0003334	1
Tryptophan	205.0972	6.67	HMDB0000929	1
N-Acetylarginine	217.1294	8.34	HMDB0004620	1
Pantothenic acid	220.1179	3.15	HMDB0000210	1
Cystine	241.0310	9.28	HMDB0000192	1
Argininosuccinic acid	291.1296	9.57	HMDB0000052	1
Ala-Ala	161.0921	8.01	HMDB0003459	1
Pro-Gly	173.0921	8.68	HMDB0011178	1
Pro-Ala	187.1077	8.37	HMDB0029010	2
Leu-Gly	189.1234	7.54	HMDB0028929	1
Pro-Pro	213.1234	9.06	HMDB0011180	1
Ile-Pro	229.1546	7.60	HMDB0011174	1
Ile-Glu	261.1443	7.59	HMDB0028906	1
Glu-Lys	276.1551	9.97	HMDB0004207	1
Tyr-Lys	310.1757	9.13	HMDB0029110	1
Tyr-Tyr	345.1441	6.46	HMDB0029117	1
Glutathione	308.0907	8.10	HMDB0000125	1
N-Acetylputrescine	131.1180	8.04	HMDB0002064	1
N-Acetylcadaverine	145.1335	7.88	HMDB0002284	1
N1-Acetylspermidine	188.1758	9.96	HMDB0001276	1
N1-Acetylspermine	245.2334	11.14	HMDB0001186	1
sn-Glycero-3-phosphocholine	258.1099	10.70	HMDB0000086	1
Taurine	126.0221	6.30	HMDB0000251	1
Diethanolamine	106.0863	7.71	HMDB0004437	1
Histamine	112.0870	9.33	HMDB0000870	1
1-Methylhistamine	126.1028	9.72	HMDB0000898	1
L-Histidinol	142.0975	9.17	HMDB0003431	1
N-Acetylhistamine	154.0975	7.84	HMDB0013253	1
Spermidine	146.1651	10.73	HMDB0001257	1
Triethanolamine	150.1125	7.86	HMDB0032538	1
Tributylamine	186.2217	5.91	NA	NA
Carnitine	162.1124	9.01	HMDB0000062	1
Choline	104.1069	8.40	HMDB0000097	1
Choline phosphate	184.0733	11.77	HMDB0001565	1
Cyclohexylamine	100.1120	6.55	HMDB0031404	1
N,N-Dicyclohexylamine	182.1904	6.07	NA	NA
Metformin	130.1089	7.35	HMDB0001921	1
Methylguanidine	74.0713	6.93	HMDB0001522	1
Agmatine	131.1292	9.28	HMDB0001432	1
Creatinine	114.0664	6.64	HMDB0000562	1
Biliverdin	583.2548	2.03	HMDB0001008	1
Imidazoleacetic acid	127.0504	8.26	HMDB0002024	1
Urocanic acid	139.0502	4.66	HMDB0000301	1
Imidazolepropionic acid	141.0658	7.63	HMDB0002271	1
5-Methoxytryptophol	192.1020	2.07	HMDB0001896	1
2-Oxindole-3-acetate	192.0656	2.05	HMDB0094657	1
Heme	616.1758	4.80	HMDB0003178	1
Biopterin	238.0933	5.33	HMDB0000468	1
Pterin	164.0566	4.84	HMDB0000802	1
Isoxanthopterin	180.0516	4.37	HMDB0000704	1
Xanthopterin	180.0516	4.76	NA	NA
Pyridoxal	168.0655	4.95	HMDB0001545	1
Niacinamide	123.0556	3.81	HMDB0001406	1
Nicotinic acid	124.0396	3.84	HMDB0001488	1
Trigonelline	138.0550	9.06	HMDB0000875	1
Pyroglutamic acid	130.0500	7.06	HMDB0000267	1
Kynurenic acid	190.0499	5.39	HMDB0000715	1
Serotonin	177.1023	6.43	HMDB0000259	1
N-Acetylserotonin	219.1128	2.06	HMDB0001238	1
Melatonin	233.1283	2.46	HMDB0001389	1
Allantoin	159.0512	3.81	HMDB0000462	1
13-cis-Retinoic acid	301.2158	1.89	HMDB0006219	1
gamma-Aminobutyric acid	104.0706	7.73	HMDB0000112	1
5-Amino-levulinic acid	132.0656	7.66	HMDB0001149	1
Myristoleic acid	227.2005	1.79	HMDB0002000	1
Pantothenol	206.1387	3.88	HMDB0004231	1
Lauroyl diethanolamide	288.2530	2.05	HMDB0032358	1
Palmitoleoyl-EA	298.2737	2.04	HMDB0013648	1
Palmitoyl-EA	300.2894	2.04	HMDB0002100	1
Linoleoyl-EA	324.2893	2.03	HMDB0012252	1
Oleoyl-EA	326.3049	2.02	HMDB0002088	1
Arachidonoyl-EA	348.2893	2.02	HMDB0004080	1
Stearamide	284.2944	1.99	HMDB0034146	1
Putrescine	89.1073	9.53	HMDB0001414	1
Cadaverine	103.1230	9.48	HMDB0002322	1
Tetradecylamine	214.2529	5.99	NA	NA
3-Dehydroxycarnitine	146.1175	8.94	HMDB0001161	1
CAR 2:0	204.1230	8.85	HMDB0000201	1
CAR 3:0	218.1386	8.47	HMDB0000824	1
CAR 4:0	232.1542	8.16	HMDB0002013	1
CAR 14:0	372.3104	6.90	HMDB0005066	1
CAR 16:0	400.3417	6.79	HMDB0000222	1
CAR 18:2	424.3417	6.76	HMDB0006469	2
CAR 18:1	426.3574	6.70	HMDB0005065	2
CAR 18:0	428.3729	6.68	HMDB0000848	1
CAR 20:0	456.4045	6.59	HMDB0006460	1
DG 34:3	608.5247	1.64	HMDB0007132	2
DG 36:4	634.5398	1.63	HMDB0007248	2
DG 36:3	636.5555	1.62	HMDB0007219	2
TG 44:2	764.6747	1.57	HMDB0042279	2
TG 44:1	766.6899	1.55	HMDB0042301	2
TG 46:2	792.7061	1.54	HMDB0010419	2
LPC 14:0	468.3082	7.93	HMDB0010379	0
LPC 16:1	494.3239	7.84	HMDB0010383	2
LPC 16:0	496.3395	7.79	HMDB0010382	1
LPC 18:3	518.3237	7.82	HMDB0010387	2
LPC 18:2	520.3397	7.77	HMDB0010386	2
LPC 18:1	522.3552	7.71	HMDB0002815	2
LPC 18:0	524.3709	7.77	HMDB0010384	1
LPC 20:5	542.3218	7.74	HMDB0010397	1
LPC 20:4	544.3375	7.70	HMDB0010395	1
LPC 20:1	550.3871	7.59	HMDB0010391	2
LPC 22:5	570.3527	7.64	HMDB0010403	2
LPC 22:4	572.3684	7.59	HMDB0010401	2
PC P-32:0 or PC O-32:1	718.5735	6.78	HMDB0007994	2
PC O-32:0	720.5898	6.79	NA	NA
PC P-34:2 or PC O-34:3	742.5741	6.77	HMDB0011211	2
PC P-34:1 or PC O-34:2	744.5895	6.74	HMDB0011210	2
PC P-34:0 or PC O-34:1	746.6052	6.74	HMDB0011208	2
PC P-36:5 or PC O-36:6	764.5574	6.67	HMDB0008260	2
PC P-36:3 or PC O-36:4	768.5882	6.72	HMDB0011310	2
PC P-36:2 or PC O-36:3	770.6036	6.71	HMDB0011244	2
PC P-36:1 or PC O-36:2	772.6195	6.70	HMDB0011243	2
PC 28:0	678.5057	6.86	HMDB0007866	1
PC 30:2	702.5061	6.82	HMDB0007903	2
PC 30:1	704.5216	6.81	HMDB0007870	2
PC 30:0	706.5381	6.81	HMDB0007869	0
PC 31:1	718.5376	6.78	HMDB0007936	2
PC 32:3	728.5218	6.79	HMDB0007875	2
PC 32:2	730.5375	6.77	HMDB0007874	0
PC 32:0	734.5686	6.77	HMDB0007871	2
PC 33:2	744.5535	6.75	HMDB0007940	2
PC 33:1	746.5693	6.75	HMDB0007938	2
PC 33:0	748.5845	6.76	HMDB0007937	1
PC 34:4	754.5353	6.77	HMDB0007883	2
PC 34:1	760.5824	6.73	HMDB0007972	2
PC 35:3	770.5677	6.71	HMDB0007947	2
PC 35:2	772.5840	6.70	HMDB0007946	2
PC 36:5	780.5506	6.73	HMDB0008015	2
PC 36:4	782.5677	6.70	HMDB0007983	2
PC 36:3	784.5834	6.69	HMDB0008105	2
LPE 14:0	426.2612	6.48	HMDB0011500	1
LPE 15:0	440.2771	6.43	HMDB0011472	1
LPE 16:1	452.2768	6.43	HMDB0011504	2
LPE 17:0	468.3085	6.34	HMDB0010379	1
LPE 18:3	476.2770	6.41	HMDB0011478	2
LPE 18:2	478.2924	6.38	HMDB0011507	2
LPE 18:1	480.3080	6.34	HMDB0011475	2
LPE 18:0	482.3236	6.40	HMDB0011130	1
LPE 19:1	494.3239	6.31	HMDB0010383	2
LPE 20:3	504.3059	6.40	HMDB0011484	2
LPE 20:2	506.3241	6.31	HMDB0011513	2
PE P-34:2 or PE O-34:3	700.5266	5.69	HMDB0011343	2
PE P-34:1 or PE O-34:2	702.5426	5.68	HMDB0008952	2
PE P-34:0 or PE O-34:1	704.5581	5.68	HMDB0008950	2
PE P-36:2 or PE O-36:3	728.5581	5.66	HMDB0011441	2
PE P-36:1 or PE O-36:2	730.5741	5.65	HMDB0009017	2
PE P-38:2 or PE O-38:3	756.5886	5.61	HMDB0011384	2
PE 30:0	664.4915	5.73	HMDB0008889	1
PE 32:1	690.5058	5.71	HMDB0008924	2
PE 34:2	716.5217	5.67	HMDB0008928	2
PE 34:1	718.5378	5.66	HMDB0008927	2
PE 34:0	720.5537	6.79	HMDB0008925	2
PE 35:2	730.5369	5.65	HMDB0008901	2
PE 36:4	740.5220	5.64	HMDB0008937	2
PE 36:3	742.5377	5.63	HMDB0009060	2
PE 36:2	744.5533	5.62	HMDB0008994	2
PE 38:6	764.5186	5.61	HMDB0009102	2
Cer 18:1;O2/2:0	342.2999	1.75	NA	NA
Cer 18:1;O2/4:0	370.3311	2.04	NA	NA
Cer 18:1;O2/6:0	398.3626	1.71	NA	NA
Cer 18:1;O2/12:0	482.4567	1.70	HMDB0004947	1
Cer 18:1;O2/14:0	510.4880	1.91	HMDB0011773	1
Cer 18:1;O2/16:2	534.4882	1.97	NA	NA
Cer 18:1;O2/16:1	536.5039	1.95	HMDB0240686	2
Cer 18:1;O2/16:0	538.5196	1.89	HMDB0004949	1
Cer 18:1;O2/17:0	552.5354	1.89	HMDB0240678	1
Cer 18:1;O2/18:2	562.5189	1.95	NA	NA
Cer 18:1;O2/18:1	564.5345	1.91	HMDB0004948	2
Cer 18:1;O2/18:0	566.5503	1.88	HMDB0004950	1
Cer 18:1;O2/19:1	578.5505	1.88	NA	NA
Cer 18:1;O2/19:0	580.5662	1.87	NA	NA
Cer 18:1;O2/20:2	590.5503	1.92	NA	NA
Cer 18:1;O2/20:1	592.5663	1.87	NA	NA
Cer 18:1;O2/20:0	594.5820	1.86	HMDB0004951	1
GlcCer 18:1;O2/18:0	728.6031	2.04	HMDB0004972	1
GlcCer 18:1;O2/20:0	756.6334	2.04	HMDB0004973	1
Phytosphingosine	318.2998	6.03	HMDB0004610	1
Sphinganine	302.3049	5.93	HMDB0000269	1
C20 Sphinganine	330.3362	5.92	NA	NA
C14 Sphingosine	244.2269	6.05	NA	NA
C16 Sphingosine	272.2582	5.91	NA	NA
C20 Sphingosine	328.3206	5.73	NA	NA
C22 Sphingosine	356.3518	5.70	NA	NA
Progesterone	315.2315	1.79	HMDB0001830	1
METABOLITES_END
#END