#METABOLOMICS WORKBENCH jravilap_20240827_092849 DATATRACK_ID:5151 STUDY_ID:ST003438 ANALYSIS_ID:AN005652 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           	Reversed phase
CH:INSTRUMENT_NAME               	Shimadzu Nexera X2
CH:COLUMN_NAME                   	Waters ACQUITY UPLC BEH C18 (150 x 1.7mm,2.1um)
CH:SOLVENT_A                     	100% water; 0.01% formic acid
CH:SOLVENT_B                     	100% acetonitrile; 0.01% acetic acid
CH:FLOW_GRADIENT                 	The column was eluted isocratically at a flow rate of 450 µL/min with 20%
CH:FLOW_GRADIENT                 	mobile phase A for 3 minutes followed by a linear gradient to 100% mobile phase
CH:FLOW_GRADIENT                 	B over 12 minutes.
CH:FLOW_RATE                     	450 µL/min
CH:COLUMN_TEMPERATURE            	45C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
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
15R-15-methyl PGA2 [iSTD]	329287	298454	332018	333729	321319	318473	350072	298612	335000	322926	364037	337047
15S-15-methyl PGD2 [iSTD]	115655	103178	119770	121899	118621	119587	123380	114454	120161	121820	130625	122759
15S-15-methyl PGE1 [iSTD]	383128	322945	373905	381756	362541	355629	400242	353548	369722	368119	419057	389866
15S-15-methyl PGE2 [iSTD]	334039	301385	341162	343112	341815	328805	352983	307934	338095	329258	374343	344212
15R-15-methyl PGF2a [iSTD]	662046	572644	655607	668256	660909	650851	688704	598988	667475	647465	720734	660778
Salicylic acid	1030	1116	1265	1048	1507	1082	1398	1093	1360	1097	1284	1224
Gingerol	32753	27347	36027	26785	35693	29362	36947	31590	33518	27728	29566	34716
p-Hydroxyphenylacetic acid	512282	925175	1126295	504771	363666	1023909	512433	708726	388013	445096	296736	788917
Hexose	630647	557354	518414	676606	669750	760834	606600	681919	607437	689065	591134	706230
P-Cresol glucuronide	1158	1300	1864	1078	1463	1594	1078	1298	1259	1764	1725	1370
8,15-DiHETE	20728	13096	18857	27567	25152	25476	20718	17968	15803	26823	22268	22698
14,15-DiHETE	23676	30730	24464	37937	48472	20556	33414	24599	23590	21371	26728	26392
PGF2alpha	27502	33323	35402	38501	34308	41775	35926	29612	37642	39608	43615	39290
11-methyl lauric acid	17689	21742	16923	13141	10745	12623	19876	19238	19023	14911	13046	17704
Xi-17-Methyloctadecanoic acid	37755	42977	35392	33823	29492	30939	40005	37352	31543	43579	34402	45177
3-Methyladipic acid	1873	1690	2542	1871	3265	2622	2542	2723	2725	3763	2172	2416
Azelaic acid	35086	26858	33973	27073	42159	49053	31318	30732	43742	38303	29894	33879
Sebacic acid	21393	21157	24896	21426	26795	26185	24439	25253	27032	30028	36517	38878
Undecanedioic acid	26060	25495	27344	25688	28506	28360	27931	26507	28072	27701	26801	28291
Dodecanedioic acid	37554	33441	36362	38595	41392	41079	40112	37890	43061	42222	50246	56390
Tetradecanedioic acid	29480	24394	26686	32241	38379	35635	41740	38102	43285	46525	110728	133890
Hexadecanedioic acid	14708	14681	14957	18053	19381	18293	20471	18054	20861	21571	32573	42166
Eicosanedioic acid	50747	52090	68141	48892	69770	77056	54843	48608	62493	46317	53985	59746
3S-Hydroxyhexanoic acid	41715	44640	53762	45683	41901	48734	52653	52027	42668	51351	38984	52699
2-Hydroxyoctanoic acid	768	659	792	677	778	808	623	627	872	697	605	1870
3-Hydroxyoctanoic acid	1386	1372	1350	1477	1606	1604	1506	1787	1550	1799	1059	1300
3-Hydroxydecanoic acid	3404	3016	3383	3913	4233	3597	3880	5050	5033	6297	3534	4458
2-Hydroxymyristic acid	151835	157889	182582	167698	171085	148335	167827	165830	177493	182670	192334	173374
2-Hydroxy palmitic acid	14848	15973	15805	16460	16417	16448	15226	15510	15845	16786	15413	16289
Juniperic acid	40982	39752	40012	41961	42796	41544	45451	46340	47409	45720	52613	66422
2-Hydroxyoleic acid	34998	35081	35435	36501	35763	36419	36898	37810	35070	38288	36470	38055
2-Hydroxystearic acid	12987	12651	14507	11742	13706	14115	11063	12070	15388	15194	12568	13283
Levulinic acid	6303	8350	9093	5936	7254	7683	5435	6945	8666	6620	6105	6432
Capric acid	11712	10113	10952	12449	11500	11193	10139	10861	10646	11039	10966	11683
Lauric acid	531727	425248	428574	565667	611718	581236	428296	432951	496782	489102	414959	529496
Tridecylic acid	10440	12028	10744	10591	9791	9955	11293	11708	11573	10590	9350	11364
Myristic acid	5284194	4438230	4059738	6408096	6707676	5831853	4832821	4325823	4672487	5867607	5117931	6312921
Pentadecylic acid	238410	247189	230176	229573	236549	231075	254812	242662	218478	245985	240471	230790
Palmitic acid	15497502	14760930	14317301	15793673	15392262	16552917	15258583	14491313	14708903	16133478	14947390	15951289
Margaric acid	524115	519574	459371	538479	517317	522536	538589	507874	461942	553349	532626	579198
Stearic acid	7053285	6487915	6500181	7973581	7449954	7120731	6876995	6500885	7076157	7331577	7309354	7356026
Nonadecylic acid	31386	28332	24733	27471	28224	28873	25731	24053	27181	30417	25695	28797
Arachidic acid	227193	222174	205076	257618	263523	239098	214504	201141	233492	249984	222574	240432
3-decenoic acid	3677	4398	5433	3608	1705	4119	6326	3944	4967	6505	1139	2101
5-Dodecenoic acid	10580	10009	9002	12389	12200	12383	13157	12567	12573	15518	10620	13306
Myristoleic acid	571005	522520	465748	799638	775828	768241	503019	462486	489338	555054	517130	688283
10-Pentadecenoic acid	22401	24703	21153	25575	21128	24433	25647	25643	22345	24999	23978	24082
14-Pentadecenoic acid	6639	6331	6524	6578	6403	6049	6020	6334	6295	6738	6239	6644
Palmitoleic acid	14858980	14400078	13209695	19398187	17816592	18992355	16300858	15011793	14484907	19210160	17831883	18852346
10Z-Heptadecenoic acid	611549	620415	450423	773178	690759	738257	817553	704136	530886	949804	852637	733142
alpha-Linolenic acid	5915184	5803554	5040816	6682141	6024372	5935299	4786133	4355879	5334584	5706190	5347874	6399039
Linoleic acid	17961389	20671990	17231578	23154230	22909703	23625039	18062809	17656834	18522476	23711079	21917352	23298447
Oleic acid	13343444	14047468	13148587	15974006	15727823	15785095	14318333	14632123	14569107	17492824	14681024	15694348
Nonadeca-10Z-enoic acid	57426	69892	46196	80286	72594	64486	55792	53257	50273	78608	72688	59307
Eicosapentaenoic acid	8682	9047	6904	9877	8397	9115	6653	6147	6559	7013	7004	4719
Arachidonic acid	15975	17177	14791	18061	15984	17274	13224	12983	12828	14159	13779	10790
Eicosatrienoic acid	8433	9779	8558	9852	9261	11570	5943	7559	8774	8362	7929	9592
Eicosadienoic acid	65022	69222	60059	113253	83301	83745	73684	70882	78940	98101	114336	138203
Eicosenoic acid	147970	148854	117994	192973	194782	187180	146793	116258	135672	201802	172209	155235
Adrenic acid	21413	73005	89990	22486	42557	70829	30292	73765	136992	62387	11142	41051
cis-Erucic acid	54363	46868	43329	53839	61698	45941	55253	53791	45491	68828	69514	74173
Nervonic acid	12554	10894	10258	12387	10662	10578	10345	12931	9327	51484	57695	10817
3-oxooctadecanoate	45774	47014	44303	44336	47133	45490	45641	45829	41708	49057	46473	46683
Palmitoyl-EA	15825	20439	25492	18408	18117	29175	17136	22411	33200	21983	28901	17525
CAR 14:0	17115	28244	7603	13689	22805	16375	10903	18919	36594	37750	2892	9452
12,13-DiHOME	18974	18630	17272	17939	16949	17811	18305	17157	18622	18216	16148	17942
9,10-DiHOME	11705	10731	10769	11869	9260	11031	11675	10769	11758	11617	9775	11945
13-HODE	30944	35660	21445	44689	30556	43259	26935	36060	32225	48750	37266	73319
13-HpODE	2553	2655	2261	2163	2150	2258	2334	2074	2342	2670	2188	2189
Oxypurinol	35690	32718	57551	58367	57147	59530	39934	33248	37232	30524	35894	41332
1,3-Dimethyluric acid	2267	2390	3888	2513	1956	1737	6706	3625	5390	2884	2470	1618
Ribothymidine	27394	34924	44529	79020	73017	121802	32607	37549	32377	57059	57615	77377
N-Acetylalanine	2249	2936	2328	2317	1741	1558	2383	1969	1499	2355	1917	2211
2-Aminooctanoic acid	2387	2191	1849	2274	2877	3219	1065	1117	1378	1638	1574	1861
N-Formylmethionine	23858	22559	23252	34202	32516	24859	32385	22500	21580	34806	25213	17476
N-Acetyltyrosine	415	442	1052	347	404	519	437	347	376	268	331	393
alpha-CEHC	49964	69544	65257	71579	66993	65990	69513	46282	64021	53187	53110	64630
Saccharin	22315	21889	36208	68999	69313	40048	36677	41175	213883	29378	39022	44934
Phenyllactic acid	14448	10434	24309	14267	17745	14508	10972	28741	16107	23774	40546	25376
Phytanic acid	11890	10677	11075	11327	10777	10524	11034	9930	9643	10868	10025	9980
9-cis-Retinoic acid	22048	20658	19299	25538	30882	20752	20749	18632	37707	20125	22533	21323
Cholic acid	3136	2918		2603	17809	2802	7888		3117	1322	2109	1472
Taurodeoxycholic acid	876	1641	998	1297	643	576	1122	806	912	498	669	520
Taurochenodeoxycholic acid	991	691	946	1272	593	1336	494	346	1133	740	1160	1074
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	MZ	RT	HMDB_ID	HMDB_ID_specificity (1=match,2=representative)
15R-15-methyl PGA2 [iSTD]	347.2232	9.86	internal standard	1
15S-15-methyl PGD2 [iSTD]	365.2337	8.75	internal standard	1
15S-15-methyl PGE1 [iSTD]	367.2494	8.59	internal standard	1
15S-15-methyl PGE2 [iSTD]	365.2337	8.46	internal standard	1
15R-15-methyl PGF2a [iSTD]	367.2493	8.23	internal standard	1
Salicylic acid	137.0234	3.80	HMDB0001895	1
Gingerol	321.2071	11.62	HMDB0033615	1
p-Hydroxyphenylacetic acid	151.0401	1.63	HMDB0000020	1
Hexose	179.0554	0.75	HMDB0000122	2
P-Cresol glucuronide	283.0803	2.07	HMDB0011686	1
8,15-DiHETE	335.2223	12.29	HMDB0010219	1
14,15-DiHETE	335.2223	10.16	HMDB0010204	1
PGF2alpha	353.2329	7.91	HMDB0001139	1
11-methyl lauric acid	213.1858	13.20	NA	NA
Xi-17-Methyloctadecanoic acid	297.2802	16.74	HMDB0061710	1
3-Methyladipic acid	159.0653	1.59	HMDB0000555	1
Azelaic acid	187.0970	4.86	HMDB0000784	1
Sebacic acid	201.1129	6.35	HMDB0000792	1
Undecanedioic acid	215.1288	7.31	HMDB0000888	1
Dodecanedioic acid	229.1444	8.11	HMDB0000623	1
Tetradecanedioic acid	257.1761	9.57	HMDB0000872	1
Hexadecanedioic acid	285.2075	10.96	HMDB0000672	1
Eicosanedioic acid	341.2697	13.58	NA	NA
3S-Hydroxyhexanoic acid	131.0714	1.85	HMDB0061652	1
2-Hydroxyoctanoic acid	159.1017	6.87	HMDB0002264	1
3-Hydroxyoctanoic acid	159.1017	6.07	HMDB0001954	1
3-Hydroxydecanoic acid	187.1335	8.50	HMDB0002203	1
2-Hydroxymyristic acid	243.1966	12.49	HMDB0002261	1
2-Hydroxy palmitic acid	271.2282	13.99	HMDB0031057	1
Juniperic acid	271.2283	11.47	HMDB0006294	1
2-Hydroxyoleic acid	297.2438	14.31	NA	NA
2-Hydroxystearic acid	299.2596	15.28	HMDB0062549	1
Levulinic acid	115.0390	1.12	HMDB0000720	1
Capric acid	171.1383	11.01	HMDB0000511	1
Lauric acid	199.1696	12.66	HMDB0000638	1
Tridecylic acid	213.1857	13.41	HMDB0000910	1
Myristic acid	227.2012	14.10	HMDB0000806	1
Pentadecylic acid	241.2172	14.75	HMDB0000826	1
Palmitic acid	255.2330	15.32	HMDB0000220	1
Margaric acid	269.2490	15.87	HMDB0002259	1
Stearic acid	283.2646	16.40	HMDB0000827	1
Nonadecylic acid	297.2802	16.96	HMDB0000772	1
Arachidic acid	311.2960	17.57	HMDB0002212	1
3-decenoic acid	169.1228	10.46	HMDB0031002	1
5-Dodecenoic acid	197.1543	11.79	HMDB0000529	1
Myristoleic acid	225.1856	13.10	HMDB0002000	1
10-Pentadecenoic acid	239.2015	13.77	NA	NA
14-Pentadecenoic acid	239.2015	13.89	NA	NA
Palmitoleic acid	253.2173	14.40	HMDB0003229	1
10Z-Heptadecenoic acid	267.2333	14.98	HMDB0060038	1
alpha-Linolenic acid	277.2174	14.01	HMDB0001388	1
Linoleic acid	279.2331	14.74	HMDB0000673	1
Oleic acid	281.2488	15.53	HMDB0000207	1
Nonadeca-10Z-enoic acid	295.2645	16.03	HMDB0013622	1
Eicosapentaenoic acid	301.2176	13.91	HMDB0001999	1
Arachidonic acid	303.2332	14.59	HMDB0001043	1
Eicosatrienoic acid	305.2490	15.08	HMDB0002925	1
Eicosadienoic acid	307.2646	15.75	HMDB0005060	1
Eicosenoic acid	309.2803	16.52	HMDB0002231	1
Adrenic acid	331.2632	15.39	HMDB0002226	1
cis-Erucic acid	337.3118	17.63	HMDB0002068	1
Nervonic acid	365.3429	19.11	HMDB0002368	1
3-oxooctadecanoate	297.2437	14.67	HMDB0010736	1
Palmitoyl-EA	344.2804	13.75	HMDB0002100	1
CAR 14:0	416.3018	9.94	HMDB0005066	1
12,13-DiHOME	313.2388	10.32	HMDB0004705	1
9,10-DiHOME	313.2390	10.45	HMDB0004704	1
13-HODE	295.2280	11.83	HMDB0004667	1
13-HpODE	311.2232	11.91	HMDB0003871	1
Oxypurinol	151.0251	0.80	HMDB0000786	1
1,3-Dimethyluric acid	195.0518	1.04	HMDB0001857	1
Ribothymidine	257.0779	1.04	HMDB0000884	1
N-Acetylalanine	130.0498	1.04	HMDB0000766	1
2-Aminooctanoic acid	158.1177	1.52	HMDB0000991	1
N-Formylmethionine	176.0387	1.27	HMDB0001015	1
N-Acetyltyrosine	222.0771	1.24	HMDB0000866	1
alpha-CEHC	277.1445	8.28	HMDB0001518	1
Saccharin	181.9917	1.32	HMDB0029723	1
Phenyllactic acid	165.0557	2.92	HMDB0000779	1
Phytanic acid	311.2960	16.78	HMDB0000801	1
9-cis-Retinoic acid	299.2019	13.22	HMDB0002369	1
Cholic acid	407.2792	9.26	HMDB0000619	1
Taurodeoxycholic acid	498.2846	9.54	HMDB0000896	1
Taurochenodeoxycholic acid	498.2847	9.10	HMDB0000951	1
METABOLITES_END
#END