#METABOLOMICS WORKBENCH JtenHoeve_20220129_140548 DATATRACK_ID:3056 STUDY_ID:ST002069 ANALYSIS_ID:AN003379 PROJECT_ID:PR001311
VERSION             	1
CREATED_ON             	February 1, 2022, 10:15 am
#PROJECT
PR:PROJECT_TITLE                 	Molecular alterations caused by mitochondrial alternative oxidase (AOX)
PR:PROJECT_TITLE                 	expression in Drosophila melanogaster development
PR:PROJECT_SUMMARY               	Whole-body metabolome of AOX-expressing and control larvae of Drosophila
PR:PROJECT_SUMMARY               	melanogaster cultured on standard (SD) and low-nutrient (LN) diets
PR:INSTITUTE                     	Tampere University
PR:DEPARTMENT                    	Faculty of Medicine and Health Technology
PR:LAST_NAME                     	Dufour
PR:FIRST_NAME                    	Eric
PR:ADDRESS                       	Arvo Ylpön katu 34, 33520 Tampere, Finlândia
PR:EMAIL                         	eric.dufour@tuni.fi
PR:PHONE                         	+358 (0)50 413 0493
PR:FUNDING_SOURCE                	European Union (Marie Curie International Incoming Fellowship GA328988
#STUDY
ST:STUDY_TITLE                   	Systemic impact of the expression of the mitochondrial alternative oxidase on
ST:STUDY_TITLE                   	Drosophila development
ST:STUDY_SUMMARY                 	Despite the beneficial effects shown when the mitochondrial alternative oxidase
ST:STUDY_SUMMARY                 	AOX from Ciona intestinalis (Tunicata: Ascidiacea) is xenotopically expressed in
ST:STUDY_SUMMARY                 	mammalian and insect models, important detrimental outcomes have also been
ST:STUDY_SUMMARY                 	reported, raising concerns regarding its envisioned deployment as a therapy
ST:STUDY_SUMMARY                 	enzyme for human mitochondrial and related diseases. We have shown previously
ST:STUDY_SUMMARY                 	that AOX-expressing flies present a dramatic drop in pupal viability when the
ST:STUDY_SUMMARY                 	larvae are cultured on a low nutrient (LN) diet, indicating that AOX interferes
ST:STUDY_SUMMARY                 	with normal developmental metabolism. Here, we applied the metabolomics approach
ST:STUDY_SUMMARY                 	to gain insights into the molecular basis of the fatal developmental interaction
ST:STUDY_SUMMARY                 	between AOX expression and LN diet. We investigated the whole-body metabolome of
ST:STUDY_SUMMARY                 	AOX-expressing and control larvae cultured on SD and LN diets.
ST:INSTITUTE                     	Tampere University
ST:DEPARTMENT                    	Faculty of Medicine and Health Technology
ST:LAST_NAME                     	Dufour
ST:FIRST_NAME                    	Eric
ST:ADDRESS                       	Arvo Ylpön katu 34, 33520 Tampere, Finlândia
ST:EMAIL                         	eric.dufour@tuni.fi
ST:PHONE                         	+358 (0)50 413 0493
#SUBJECT
SU:SUBJECT_TYPE                  	Insect
SU:SUBJECT_SPECIES               	Drosophila melanogaster
SU:TAXONOMY_ID                   	7227
SU:AGE_OR_AGE_RANGE              	3rd instar larvae
#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           	-	SS-001	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Standard (SD) | Condition:C	RAW_FILE_NAME=SS-001.mzXML
SUBJECT_SAMPLE_FACTORS           	-	SS-002	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Standard (SD) | Condition:C	RAW_FILE_NAME=SS-002.mzXML
SUBJECT_SAMPLE_FACTORS           	-	SS-003	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Standard (SD) | Condition:C	RAW_FILE_NAME=SS-003.mzXML
SUBJECT_SAMPLE_FACTORS           	-	SS-004	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Standard (SD) | Condition:C	RAW_FILE_NAME=SS-004.mzXML
SUBJECT_SAMPLE_FACTORS           	-	SS-005	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Standard (SD) | Condition:C	RAW_FILE_NAME=SS-005.mzXML
SUBJECT_SAMPLE_FACTORS           	-	SS-007	Genotype of fly lines:UAS-AOXwtF6/2; daGAL4/3 | Genotype Shorthand:AOX | Diet:Standard (SD) | Condition:AOX	RAW_FILE_NAME=SS-007.mzXML
SUBJECT_SAMPLE_FACTORS           	-	SS-008	Genotype of fly lines:UAS-AOXwtF6/2; daGAL4/3 | Genotype Shorthand:AOX | Diet:Standard (SD) | Condition:AOX	RAW_FILE_NAME=SS-008.mzXML
SUBJECT_SAMPLE_FACTORS           	-	SS-009	Genotype of fly lines:UAS-AOXwtF6/2; daGAL4/3 | Genotype Shorthand:AOX | Diet:Standard (SD) | Condition:AOX	RAW_FILE_NAME=SS-009.mzXML
SUBJECT_SAMPLE_FACTORS           	-	SS-010	Genotype of fly lines:UAS-AOXwtF6/2; daGAL4/3 | Genotype Shorthand:AOX | Diet:Standard (SD) | Condition:AOX	RAW_FILE_NAME=SS-010.mzXML
SUBJECT_SAMPLE_FACTORS           	-	SS-011	Genotype of fly lines:UAS-AOXwtF6/2; daGAL4/3 | Genotype Shorthand:AOX | Diet:Standard (SD) | Condition:AOX	RAW_FILE_NAME=SS-011.mzXML
SUBJECT_SAMPLE_FACTORS           	-	SS-014	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Low Nutrient (LN) | Condition:LN	RAW_FILE_NAME=SS-014.mzXML
SUBJECT_SAMPLE_FACTORS           	-	SS-015	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Low Nutrient (LN) | Condition:LN	RAW_FILE_NAME=SS-015.mzXML
SUBJECT_SAMPLE_FACTORS           	-	SS-016	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Low Nutrient (LN) | Condition:LN	RAW_FILE_NAME=SS-016.mzXML
SUBJECT_SAMPLE_FACTORS           	-	SS-017	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Low Nutrient (LN) | Condition:LN	RAW_FILE_NAME=SS-017.mzXML
SUBJECT_SAMPLE_FACTORS           	-	SS-018	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Low Nutrient (LN) | Condition:LN	RAW_FILE_NAME=SS-018.mzXML
SUBJECT_SAMPLE_FACTORS           	-	SS-019	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Low Nutrient (LN) | Condition:LN	RAW_FILE_NAME=SS-019.mzXML
SUBJECT_SAMPLE_FACTORS           	-	SS-020	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Low Nutrient (LN) | Condition:LN	RAW_FILE_NAME=SS-020.mzXML
SUBJECT_SAMPLE_FACTORS           	-	SS-021	Genotype of fly lines:UAS-AOXwtF6/2; daGAL4/3 | Genotype Shorthand:AOX | Diet:Low Nutrient (LN) | Condition:LN-AOX	RAW_FILE_NAME=SS-021.mzXML
SUBJECT_SAMPLE_FACTORS           	-	SS-023	Genotype of fly lines:UAS-AOXwtF6/2; daGAL4/3 | Genotype Shorthand:AOX | Diet:Low Nutrient (LN) | Condition:LN-AOX	RAW_FILE_NAME=SS-023.mzXML
SUBJECT_SAMPLE_FACTORS           	-	SS-024	Genotype of fly lines:UAS-AOXwtF6/2; daGAL4/3 | Genotype Shorthand:AOX | Diet:Low Nutrient (LN) | Condition:LN-AOX	RAW_FILE_NAME=SS-024.mzXML
SUBJECT_SAMPLE_FACTORS           	-	SS-025	Genotype of fly lines:UAS-AOXwtF6/2; daGAL4/3 | Genotype Shorthand:AOX | Diet:Low Nutrient (LN) | Condition:LN-AOX	RAW_FILE_NAME=SS-025.mzXML
SUBJECT_SAMPLE_FACTORS           	-	blank1	Genotype of fly lines:- | Genotype Shorthand:- | Diet:- | Condition:-	RAW_FILE_NAME=blank1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	blank2	Genotype of fly lines:- | Genotype Shorthand:- | Diet:- | Condition:-	RAW_FILE_NAME=blank2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	blank3	Genotype of fly lines:- | Genotype Shorthand:- | Diet:- | Condition:-	RAW_FILE_NAME=blank3.mzXML
#COLLECTION
CO:COLLECTION_SUMMARY            	Ten randomly selected, wandering L3 larvae (100-115 hrs post-egg laying in SD
CO:COLLECTION_SUMMARY            	diet; 125-140 hrs in LN diet) per biological replica (5 in total) were
CO:COLLECTION_SUMMARY            	collected, briefly rinsed in ultrapure water, and flash-frozen in liquid N2.
CO:SAMPLE_TYPE                   	Larvae
#TREATMENT
TR:TREATMENT_SUMMARY             	The fly lines were maintained on a standard (SD) or a low-nutrient (LN) diet,
TR:TREATMENT_SUMMARY             	with a 12/12h of light/dark photoperiod cycle at 25 °C. The eggs were allowed
TR:TREATMENT_SUMMARY             	to develop until reaching the wandering L3 larval stage for collection. The LN
TR:TREATMENT_SUMMARY             	diet consisted of 3.5% yeast extract, 1% agar, and antimicrobials (0.1% nipagin
TR:TREATMENT_SUMMARY             	and 0.5% propionic acid).
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	: Frozen larvae were homogenized in 1 ml cold (-80 °C) 80% methanol on dry ice
SP:SAMPLEPREP_SUMMARY            	using a probe homogenizer. Samples were clarified by centrifugation for 5 min at
SP:SAMPLEPREP_SUMMARY            	16,000 x gmax at 4 °C and the supernatants were transferred to new Eppendorf
SP:SAMPLEPREP_SUMMARY            	tubes. The remaining pellets were resuspended in RIPA lysis buffer and total
SP:SAMPLEPREP_SUMMARY            	protein content was determined by the BCA method. A volume of the supernatant
SP:SAMPLEPREP_SUMMARY            	equivalent to 5 µg of protein was transferred to a glass vial, dried using an
SP:SAMPLEPREP_SUMMARY            	EZ-2 Elite evaporator (SP Scientific), and stored at -80 °C until analysis by
SP:SAMPLEPREP_SUMMARY            	LC-MS.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Separation was achieved using a linear gradient from 15% to 90% A over 18 min.
CH:CHROMATOGRAPHY_SUMMARY        	This was followed by an isocratic step at 90% A for 9 min and re-equilibration
CH:CHROMATOGRAPHY_SUMMARY        	to the initial 15% A for 7 min.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	UltiMate 3000RSLC HPLC (Thermo Scientific)
CH:COLUMN_NAME                   	Phenomenex Luna NH2 3 μm 100A (150 mm x 2 mm)
CH:FLOW_RATE                     	200 ul/min
CH:COLUMN_TEMPERATURE            	27 C
CH:SOLVENT_A                     	5 mM ammonium acetate, pH 9.9
CH:SOLVENT_B                     	100% acetonitrile
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Ion trap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	MS1 scan range 65-975 m/z. MS/MS with inclusion list; target others when idle.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	intensity (area under the curve)
MS_METABOLITE_DATA_START
Samples	SS-001	SS-002	SS-003	SS-004	SS-005	SS-007	SS-008	SS-009	SS-010	SS-011	SS-014	SS-015	SS-016	SS-017	SS-018	SS-019	SS-020	SS-021	SS-023	SS-024	SS-025	blank1	blank2	blank3
Factors	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Standard (SD) | Condition:C	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Standard (SD) | Condition:C	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Standard (SD) | Condition:C	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Standard (SD) | Condition:C	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Standard (SD) | Condition:C	Genotype of fly lines:UAS-AOXwtF6/2; daGAL4/3 | Genotype Shorthand:AOX | Diet:Standard (SD) | Condition:AOX	Genotype of fly lines:UAS-AOXwtF6/2; daGAL4/3 | Genotype Shorthand:AOX | Diet:Standard (SD) | Condition:AOX	Genotype of fly lines:UAS-AOXwtF6/2; daGAL4/3 | Genotype Shorthand:AOX | Diet:Standard (SD) | Condition:AOX	Genotype of fly lines:UAS-AOXwtF6/2; daGAL4/3 | Genotype Shorthand:AOX | Diet:Standard (SD) | Condition:AOX	Genotype of fly lines:UAS-AOXwtF6/2; daGAL4/3 | Genotype Shorthand:AOX | Diet:Standard (SD) | Condition:AOX	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Low Nutrient (LN) | Condition:LN	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Low Nutrient (LN) | Condition:LN	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Low Nutrient (LN) | Condition:LN	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Low Nutrient (LN) | Condition:LN	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Low Nutrient (LN) | Condition:LN	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Low Nutrient (LN) | Condition:LN	Genotype of fly lines:2/2;daGAL4/daGAL4 | Genotype Shorthand:C | Diet:Low Nutrient (LN) | Condition:LN	Genotype of fly lines:UAS-AOXwtF6/2; daGAL4/3 | Genotype Shorthand:AOX | Diet:Low Nutrient (LN) | Condition:LN-AOX	Genotype of fly lines:UAS-AOXwtF6/2; daGAL4/3 | Genotype Shorthand:AOX | Diet:Low Nutrient (LN) | Condition:LN-AOX	Genotype of fly lines:UAS-AOXwtF6/2; daGAL4/3 | Genotype Shorthand:AOX | Diet:Low Nutrient (LN) | Condition:LN-AOX	Genotype of fly lines:UAS-AOXwtF6/2; daGAL4/3 | Genotype Shorthand:AOX | Diet:Low Nutrient (LN) | Condition:LN-AOX	Genotype of fly lines:- | Genotype Shorthand:- | Diet:- | Condition:-	Genotype of fly lines:- | Genotype Shorthand:- | Diet:- | Condition:-	Genotype of fly lines:- | Genotype Shorthand:- | Diet:- | Condition:-
2-Hydroxyglutaric acid	6250406	9065580	11840323	11398325	8410715	20545352	10498969	8757065	9544295	18188704	11520959	20891190	12828932	14551960	9256880	15111869	25320182	20580600	14868935	15222473	23002422	0	0	0
3-Phosphoglyceric acid	5703	12927	14997	21204	19101	119149	61138	47351	94519	94162	6403	7365	8600	0	0	0	0	28659	0	0	29026	0	0	0
ADP	7868	18435	33454	34956	30867	62677	29731	20416	40362	33003	31811	55044	43929	25557	21030	15505	22306	33631	29412	49455	38414	0	0	0
Argininosuccinic acid	14549	12621	19738	26798	14262	35751	7453	15415	4920	29304	44713	32989	41010	23723	14776	43917	59093	47385	29936	50713	61185	0	0	0
Asparagine	2167937	2643199	2116924	2762893	3190859	3660511	2276600	2333858	3820342	3307801	1613998	1814913	1780070	2060943	1014936	1813646	1664200	2248472	2143973	2186226	2879102	0	0	0
Aspartic acid	456119	911406	342926	918699	1343210	1452802	757790	669710	1485188	875481	349338	502275	601214	234672	453441	340280	416259	279352	489847	634610	296994	0	0	0
Citric acid	3343794	4112530	5072732	6507988	4246250	21098722	8072200	6777252	6927610	7617032	3859681	2093823	1653487	2959632	960476	5005560	3283803	5873804	5094534	5336533	4518960	0	0	0
D-Malic acid	7985388	11779041	10444955	12708223	12108941	23240118	15007333	13656223	15495597	18165168	6989874	7600120	7239968	3961801	2928947	9278431	6237806	11400296	10345419	9934676	12933101	0	0	0
Fructose	90386	113841	120699	72239	150872	801326	537240	436682	487803	638977	101515	74899	26172	15709	14609	154790	46683	10990	38383	16174	30649	0	0	0
Gluconic acid	11133992	9420323	10119345	6416100	8312162	9413573	3694381	3645730	5712278	5265934	1799778	5221620	4452596	2750369	1307360	2851933	2763286	2407759	2340632	2039239	2746747	0	0	0
Glucose	4703430	5508342	6267154	5879544	7258694	9445868	4648402	4876306	5703642	8062790	7344102	9262289	8604803	9963111	5452320	7085258	11750227	9803111	10451807	7532136	9945484	0	0	0
Glucuronic acid	116239	131554	120560	135896	161798	164035	113730	147830	113368	151769	110623	78608	89351	120062	51117	82495	104135	72854	61311	232698	66041	0	0	0
Glutamic acid	5432924	6061676	6253282	7499076	8134034	10586421	6174020	7472040	8386270	8825646	5766364	5525630	5389574	5468690	3624506	6631494	5631136	5648752	5229526	4526876	4945366	0	0	0
Glutamine	12796339	13589933	13282189	17529562	17658318	18029900	10947636	13910145	18301320	17449042	16992536	18460746	16565621	17796904	8372542	15803967	15757212	20293318	15804560	16774540	20630192	0	0	0
GMP	14915	14660	20610	16218	17020	26270	15357	9263	10320	16051	19259	24169	19498	27280	14519	48647	52187	10602	17997	12785	19402	0	0	0
Hexose 6-phosphate	1056310	1121228	1337882	1646154	1346339	2596932	1477704	1423638	1494193	1757465	1687918	1937140	1423014	1683741	1008484	2733695	2169372	1682495	2226820	1585192	1513940	8301.1	110120.7	124624.77
IMP	8245	8164	10944	16066	7147	31504	7346	18882	19789	11378	95216	82192	93223	49081	44547	61459	134009	76294	60079	50534	73458	0	0	0
Lactic acid	705205	748923	715470	906607	616020	1594623	823519	817387	587428	1078588	779945	1165578	695779	736252	631694	954583	1700479	1133904	1185889	888118	1419407	0	0	0
Myo-inositol	538592	750510	556433	686567	738276	1236158	636457	639018	844526	811872	794417	823924	694607	845585	555264	616429	1098805	730101	735070	550303	922167	36560.52	40758.11	0
N-Acetyl-glucosamine 6-phosphate	27967	79477	59284	83653	103242	194236	77284	101133	123718	157334	17789	13497	22505	13896	14759	7777	21475	8177	33716	16938	30712	0	0	0
Oxoglutaric acid	414335	359661	629819	329524	379660	606900	570928	871759	745251	1445712	473852	300547	242608	550836	60597	534572	396226	1044565	217405	97240	816198	13677.95	17036.14	7059.82
Palmitic acid	14542429	20539260	14502083	14339492	15479085	21218094	13877728	16794906	18566162	20775776	17521362	23367616	12508727	14391701	13946275	14903028	28868918	17582376	14162825	15014919	16717371	4381737	2893122.75	2443627.75
Pantothenic acid	206044	240966	252594	190460	207352	395709	219259	289910	340218	301018	322691	191607	264953	406228	160443	466462	306934	509308	376829	370908	443022	0	0	0
Phosphoethanolamine	184851	160036	182529	225797	197459	597470	251465	201934	526168	374828	167999	170435	139720	133735	103496	191564	195036	324602	143717	169525	571160	0	0	0
Phosphoric acid	546304	545002	750016	1054581	518947	910587	763196	707674	516758	718824	482296	812257	568963	589400	517818	637953	917362	592171	858522	818346	664374	0	0	0
Pyroglutamic acid	406592	586478	401033	380412	443645	897786	580270	810467	734582	1091148	833771	728808	687395	789795	481663	609643	782483	691339	617119	720829	741618	0	0	0
Ribose	149366	232198	195875	162745	198262	0	0	0	0	0	9153	98220	38025	12711	0	64778	34287	0	0	0	0	0	0	0
Ribose 5-phosphate	66197	117506	109872	148696	129045	116374	32854	69045	76424	76154	58754	117827	55130	69103	25735	21436	31443	38143	73322	55967	23335	0	0	0
Sedoheptulose 7-phosphate	139369	229399	242040	351125	217225	487447	278735	250406	346094	335669	187466	249125	163369	171014	87989	218819	277720	174701	273982	218295	206922	0	0	0
Serine	61269	170726	145127	223698	152812	335059	199241	204091	265037	260639	138216	170782	151686	143013	91769	130134	128929	184844	185551	164330	188975	0	0	0
sn-Glycero-3-phosphate	249929	506310	459446	472126	370039	768933	254122	228187	309634	453021	224287	631648	375793	234666	212523	236076	492930	319604	113058	181581	355404	0	0	0
Sorbitol	410343	800836	476630	336527	529235	3083817	1119911	1091116	1097424	1121476	403297	820093	345057	236786	213756	615388	1011448	344323	804708	635133	282796	13106.28	246350.95	82808.1
Succinic acid	603588	666705	688267	946647	736712	922979	891852	619532	505612	825619	1052034	1221799	914038	1036909	630702	1795598	1742516	1330620	2230061	1639402	1461140	45388.06	41802.56	43545.83
trans-Aconitic acid	55640	85734	69309	111167	100705	307262	119313	130439	158018	142486	50406	22313	38339	55927	0	79898	31738	65281	30911	90683	55198	0	0	0
UDP-N-acetylglucosamine	18553	30405	12000	54252	27233	56458	32307	19344	29294	60264	39129	24359	32286	12008	10919	22410	34433	38731	53886	41396	52395	0	0	0
UMP	15938	7185	11038	9012	18165	0	21867	12145	12170	7236	90946	22178	63499	36493	25195	64326	62390	35191	30007	13302	25459	0	0	0
Uracil	181594	236195	196856	293761	274034	304983	217301	248530	244148	293069	143856	208005	186152	262775	134198	264622	260470	263060	198528	177546	260587	0	0	0
Uric acid	1178866	287226	300042	172971	230942	232053	390872	142485	207782	562135	6611464	2223219	3623143	5560954	2976535	5275390	4679916	4338300	5704568	6699214	4097827	0	0	0
Uridine	644609	630766	696294	598488	818706	1188280	637971	815847	856027	1198737	1329818	1187978	1331801	1661700	985651	2132234	1594813	1107885	1695996	1368226	1357560	0	0	0
Xanthine	68921	96285	69180	52733	107380	174906	77042	110642	124986	191208	94615	37366	81017	136426	50916	107904	60775	98321	139374	104025	104538	0	0	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Alt.name	Formula	KEGG.ID	Sub class	Retention time	MS mode
2-Hydroxyglutaric acid	2-HG	C5H8O5	C02630	Hydroxy FA	15.6	neg
3-Phosphoglyceric acid	3-Phosphoglycerate	C3H7O7P	C00197	Short-chain acids	19	neg
Pyroglutamic acid	5-Oxoproline	C5H7NO3	C01879	Pyrroline carboxylic acids	9.3	neg
Oxoglutaric acid	a-Ketoglutarate	C5H6O5	C00026	TCA acids	16.7	neg
trans-Aconitic acid	Aconitate	C6H6O6	C00417	Tricarboxylic acids	19.3	neg
ADP	ADP	C10H15N5O10P2	C00008	Purine rNDP	20.3	neg
Argininosuccinic acid	Argininosuccinate	C10H18N4O6	C03406	Amino acids	13.9	neg
Asparagine	Asparagine	C4H8N2O3	C00152	Amino acids	8.8	neg
Aspartic acid	Aspartate	C4H7NO4	C00049	Amino acids	12.7	neg
Citric acid	Citrate	C6H8O7	C00158	TCA acids	18.8	neg
Fructose	Fructose	C6H12O6	C00095	Hexoses	5	neg
Gluconic acid	Gluconic acid	C6H12O7	C00257	Sugar acids	11.3	neg
Glucose	Glucose	C6H12O6	C00031	Hexoses	5.7	neg
Glucuronic acid	Glucuronic acid	C6H10O7	C00191	Sugar acids	12	neg
Glutamic acid	Glutamate	C5H9NO4	C00025	Amino acids	13	neg
Glutamine	Glutamine	C5H10N2O3	C00064	Amino acids	8.4	neg
sn-Glycero-3-phosphate	Glycerol-3-phosphate	C3H9O6P	C00093	Organic phosphoric acids	16	neg
GMP	GMP	C10H14N5O8P	C00144	Purine rNMP	17.8	neg
Hexose 6-phosphate	Hexose phosphate	C6H13O9P	C00085	Monosaccharide phosphates	16	neg
IMP	Inosine monophosphate	C10H13N4O8P	C00130	Purine rNMP	18.4	neg
Myo-inositol	Inositol	C6H12O6	C00137	Inositols	6.7	neg
Lactic acid	Lactate	C3H6O3	C00186	Short-chain acids	8.9	neg
D-Malic acid	Malate	C4H6O5	C00149	Beta hydroxy acids	15.7	neg
N-Acetyl-glucosamine 6-phosphate	N-Acetylglucosamine-6-phosphate	C8H16NO9P	C00357	Acylaminosugars	16	neg
Palmitic acid	Palmitate	C16H32O2	C00249	Saturated FA	4.9	neg
Pantothenic acid	Pantothenate	C9H17NO5	C00864	Amino acids	9.2	neg
Phosphoric acid	Phosphate	PH3O4	C00009	Non-metal phosphates	16.9	neg
Phosphoethanolamine	Phosphoethanolamine	C2H8NO4P	C00346	Phosphoethanolamines	14.1	neg
Ribose	Ribose	C5H10O5	C00121	Pentoses	3.8	neg
Ribose 5-phosphate	Ribose-5-phosphate	C5H11O8P	C00117	Monosaccharide phosphates	16	neg
Sedoheptulose 7-phosphate	Sedoheptulose-7-phosphate	C7H15O10P	C05382	Monosaccharide phosphates	16.1	neg
Serine	Serine	C3H7NO3	C00065	Amino acids	8.6	neg
Sorbitol	Sorbitol	C6H14O6	C00794	Sugar alcohols	5.6	neg
Succinic acid	Succinate	C4H6O4	C00042	TCA acids	15.7	neg
UDP-N-acetylglucosamine	UDP-N-acetylglucosamine	C17H27N3O17P2	C00043	Pyrimidine rNDP	16.1	neg
UMP	UMP	C9H13N2O9P	C00105	Pyrimidine rNMP	16.6	neg
Uracil	Uracil	C4H4N2O2	C00106	Pyrimidines	3.5	neg
Uric acid	Uric acid	C5H4N4O3	C00366	Xanthines	12.9	neg
Uridine	Uridine	C9H12N2O6	C00299	Pyrimidine ribonucleosides	4.7	neg
Xanthine	Xanthine	C5H4N4O2	C00385	Xanthines	11.8	neg
METABOLITES_END
#END