#METABOLOMICS WORKBENCH TakafumiOgawa_20240717_235626 DATATRACK_ID:5019 STUDY_ID:ST003329 ANALYSIS_ID:AN005454 PROJECT_ID:PR002071
VERSION             	1
CREATED_ON             	July 18, 2024, 10:09 pm
#PROJECT
PR:PROJECT_TITLE                 	Effect of the serine/arginine-rich (SR) protein RSP-6 overexpression(OE) under
PR:PROJECT_TITLE                 	the low mTORC1 activity on metabolism in Caenorhabditis elegans
PR:PROJECT_SUMMARY               	Steady-state non-targeted liquid chromatography-tandem mass spectrometry
PR:PROJECT_SUMMARY               	(LC-MS/MS) was carried out on Caenorhabditis elegans that overexpress RSP-6 and
PR:PROJECT_SUMMARY               	were treated with empty vector(EV) or raga-1 RNAi at the L1 larval stage.
PR:INSTITUTE                     	Hiroshima University
PR:LAST_NAME                     	Ogawa
PR:FIRST_NAME                    	Takafumi
PR:ADDRESS                       	1-3-1 Kagamiyama, Higashihiroshima, Hiroshima, 739-8530, Japan
PR:EMAIL                         	takafumi-ogawa@hiroshima-u.ac.jp
PR:PHONE                         	+81-80-9790-5278
#STUDY
ST:STUDY_TITLE                   	Nutrient control of growth and metabolism through mTORC1 regulation of mRNA
ST:STUDY_TITLE                   	splicing
ST:STUDY_SUMMARY                 	Cellular growth and organismal development are remarkably complex processes that
ST:STUDY_SUMMARY                 	require the nutrient-responsive kinase mechanistic target of rapamycin complex 1
ST:STUDY_SUMMARY                 	(mTORC1). Anticipating that important mTORC1 functions remained to be
ST:STUDY_SUMMARY                 	identified, we employed genetic and bioinformatic screening in C. elegans to
ST:STUDY_SUMMARY                 	uncover mechanisms of mTORC1 action. Here we show that during larval growth
ST:STUDY_SUMMARY                 	nutrients induce an extensive reprogramming of gene expression and alternative
ST:STUDY_SUMMARY                 	mRNA splicing by acting through mTORC1. mTORC1 regulates mRNA splicing and
ST:STUDY_SUMMARY                 	production of protein-coding mRNA isoforms largely independently of its target
ST:STUDY_SUMMARY                 	p70S6K, by increasing the activity of the serine/arginine-rich (SR) protein
ST:STUDY_SUMMARY                 	RSP-6 (SRSF3/7) and other splicing factors. mTORC1-mediated mRNA splicing
ST:STUDY_SUMMARY                 	regulation is critical for growth, mediates nutrient control of mechanisms that
ST:STUDY_SUMMARY                 	include energy, nucleotide, amino acid, and other metabolic pathways, and may be
ST:STUDY_SUMMARY                 	conserved in humans. Although mTORC1 inhibition delays aging, mTORC1-induced
ST:STUDY_SUMMARY                 	mRNA splicing promotes longevity, suggesting that when mTORC1 is inhibited
ST:STUDY_SUMMARY                 	enhancement of this splicing might provide additional anti-aging benefits.
ST:INSTITUTE                     	Hiroshima University
ST:LAST_NAME                     	Ogawa
ST:FIRST_NAME                    	Takafumi
ST:ADDRESS                       	1-3-1 Kagamiyama, Higashihiroshima, Hiroshima, 739-8530, Japan
ST:EMAIL                         	takafumi-ogawa@hiroshima-u.ac.jp
ST:PHONE                         	+81-80-9790-5278
#SUBJECT
SU:SUBJECT_TYPE                  	Invertebrate
SU:SUBJECT_SPECIES               	Caenorhabditis elegans
SU:TAXONOMY_ID                   	6239
SU:AGE_OR_AGE_RANGE              	L1 larva stage
#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           	-	ctrl_EV_1	Sample source:worms | Genotype:rol-6 transgene control animal | Treatment:empty vector	RAW_FILE_NAME(Raw file name)=ctrl_EV_1.mzML
SUBJECT_SAMPLE_FACTORS           	-	ctrl_EV_2	Sample source:worms | Genotype:rol-6 transgene control animal | Treatment:empty vector	RAW_FILE_NAME(Raw file name)=ctrl_EV_2.mzML
SUBJECT_SAMPLE_FACTORS           	-	ctrl_EV_3	Sample source:worms | Genotype:rol-6 transgene control animal | Treatment:empty vector	RAW_FILE_NAME(Raw file name)=ctrl_EV_3.mzML
SUBJECT_SAMPLE_FACTORS           	-	ctrl_raga1_1	Sample source:worms | Genotype:rol-6 transgene control animal | Treatment:raga-1	RAW_FILE_NAME(Raw file name)=ctrl_raga1_1.mzML
SUBJECT_SAMPLE_FACTORS           	-	ctrl_raga1_2	Sample source:worms | Genotype:rol-6 transgene control animal | Treatment:raga-1	RAW_FILE_NAME(Raw file name)=ctrl_raga1_2.mzML
SUBJECT_SAMPLE_FACTORS           	-	ctrl_raga1_3	Sample source:worms | Genotype:rol-6 transgene control animal | Treatment:raga-1	RAW_FILE_NAME(Raw file name)=ctrl_raga1_3.mzML
SUBJECT_SAMPLE_FACTORS           	-	RSP6OE_EV_1	Sample source:worms | Genotype:RSP-6 overexpression | Treatment:empty vector	RAW_FILE_NAME(Raw file name)=RSP6OE_EV_1.mzML
SUBJECT_SAMPLE_FACTORS           	-	RSP6OE_EV_2	Sample source:worms | Genotype:RSP-6 overexpression | Treatment:empty vector	RAW_FILE_NAME(Raw file name)=RSP6OE_EV_2.mzML
SUBJECT_SAMPLE_FACTORS           	-	RSP6OE_EV_3	Sample source:worms | Genotype:RSP-6 overexpression | Treatment:empty vector	RAW_FILE_NAME(Raw file name)=RSP6OE_EV_3.mzML
SUBJECT_SAMPLE_FACTORS           	-	RSP6OE_raga1_1	Sample source:worms | Genotype:RSP-6 overexpression | Treatment:raga-1	RAW_FILE_NAME(Raw file name)=RSP6OE_raga1_1.mzML
SUBJECT_SAMPLE_FACTORS           	-	RSP6OE_raga1_2	Sample source:worms | Genotype:RSP-6 overexpression | Treatment:raga-1	RAW_FILE_NAME(Raw file name)=RSP6OE_raga1_2.mzML
SUBJECT_SAMPLE_FACTORS           	-	RSP6OE_raga1_3	Sample source:worms | Genotype:RSP-6 overexpression | Treatment:raga-1	RAW_FILE_NAME(Raw file name)=RSP6OE_raga1_3.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	Animals were collected and washed 3 times with M9 buffer and once quickly with
CO:COLLECTION_SUMMARY            	HPLC-grade water quickly and flash-frozen in liquid nitrogen. Metabolites were
CO:COLLECTION_SUMMARY            	extracted using 800µL of 40:40:20 acetonitrile:methanol:water solvent at
CO:COLLECTION_SUMMARY            	-20ºC, vortexed for 10 sec, and further lysed with a TissueLyser LT (Qiagen)
CO:COLLECTION_SUMMARY            	with stainless steel beads.
CO:SAMPLE_TYPE                   	Worms
#TREATMENT
TR:TREATMENT_SUMMARY             	All worms were passaged on NGM with OP50 bacteria for at least two generations
TR:TREATMENT_SUMMARY             	before the assay. For metabolomics, 25,000 second generation L1 animals treated
TR:TREATMENT_SUMMARY             	with RNAi against EV or raga-1 were incubated on NGM with the corresponding food
TR:TREATMENT_SUMMARY             	source for 4 hours.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Metabolites were resolved on a Vanquish U-HPLC system coupled to a Q Exactive
SP:SAMPLEPREP_SUMMARY            	HF-X hybrid quadrupole-orbitrap mass spectrometer (ThermoFisher) with a HESI
SP:SAMPLEPREP_SUMMARY            	source operating in negative ion mode. The analytes were separated by using an
SP:SAMPLEPREP_SUMMARY            	iHILIC column (5μm, 150 × 2.1 mm I.D., HILICON) coupled to a Thermo Scientific
SP:SAMPLEPREP_SUMMARY            	SII UPLC system. The iHILIC column was used with the following buffers and
SP:SAMPLEPREP_SUMMARY            	linear gradient: Buffer A = water with 20 mM ammonium carbonate with 0.1%
SP:SAMPLEPREP_SUMMARY            	ammonium hydroxide, Buffer B = 100% acetonitrile. The gradient was run at a flow
SP:SAMPLEPREP_SUMMARY            	rate of 0.150 mL/min as follows: 0-23min linear gradient from 95% B to 5% B;
SP:SAMPLEPREP_SUMMARY            	23-25min hold at 5%B. To waste from 25-25.5min gradient to 95% B at 0.20 mL/min,
SP:SAMPLEPREP_SUMMARY            	25.5-32.5min hold at 95%B and finally 32.5-33min 95%B at 0.15 mL/min. MS data
SP:SAMPLEPREP_SUMMARY            	acquisition and targeted feature extraction and quantification were performed
SP:SAMPLEPREP_SUMMARY            	using TraceFinder 5.1 or open-source EL-MAVEN software. Peak area integration
SP:SAMPLEPREP_SUMMARY            	and metabolite identification were done using accurate mass and retention time
SP:SAMPLEPREP_SUMMARY            	curated with in-house standard library compounds. Three biological replicates
SP:SAMPLEPREP_SUMMARY            	were used for each condition.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	iHILIC®-(P) Classic HILIC Column PEEK (150 x 2.1mm, 5µm) Cat.# W 160.152.0520
CH:SOLVENT_A                     	100% Water; 20 mM ammonium carbonate, 0.1% ammonium hydroxide
CH:SOLVENT_B                     	100% Acetonitrile
CH:FLOW_GRADIENT                 	0-23 min linear gradient from 95% B to 5% B; 23-25 min hold at 5% B
CH:FLOW_RATE                     	0.150 mL/min
CH:COLUMN_TEMPERATURE            	30ºC
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive HF-X Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	MS data acquisition and targeted feature extraction and quantification were
MS:MS_COMMENTS                   	performed using TraceFinder 5.1 or open-source EL-MAVEN software. Peak area
MS:MS_COMMENTS                   	integration and metabolite identification were done using accurate mass and
MS:MS_COMMENTS                   	retention time curated with in-house standard library compounds. Three
MS:MS_COMMENTS                   	biological replicates were used for each condition.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	pmoles/L
MS_METABOLITE_DATA_START
Samples	ctrl_raga1_1	ctrl_raga1_2	ctrl_raga1_3	ctrl_EV_1	ctrl_EV_2	ctrl_EV_3	RSP6OE_raga1_1	RSP6OE_raga1_2	RSP6OE_raga1_3	RSP6OE_EV_1	RSP6OE_EV_2	RSP6OE_EV_3
Factors	Sample source:worms | Genotype:rol-6 transgene control animal | Treatment:raga-1	Sample source:worms | Genotype:rol-6 transgene control animal | Treatment:raga-1	Sample source:worms | Genotype:rol-6 transgene control animal | Treatment:raga-1	Sample source:worms | Genotype:rol-6 transgene control animal | Treatment:empty vector	Sample source:worms | Genotype:rol-6 transgene control animal | Treatment:empty vector	Sample source:worms | Genotype:rol-6 transgene control animal | Treatment:empty vector	Sample source:worms | Genotype:RSP-6 overexpression | Treatment:raga-1	Sample source:worms | Genotype:RSP-6 overexpression | Treatment:raga-1	Sample source:worms | Genotype:RSP-6 overexpression | Treatment:raga-1	Sample source:worms | Genotype:RSP-6 overexpression | Treatment:empty vector	Sample source:worms | Genotype:RSP-6 overexpression | Treatment:empty vector	Sample source:worms | Genotype:RSP-6 overexpression | Treatment:empty vector
Potassium citramalate monohydrate	403385.47	486026.16	352624.88	5283458.5	5427694	3219273.25	428596.78	228344.77	468574.25	1325986.88	1950096.38	911908.75
4-Amino-2-hydroxy-2-methylpentanedioic acid	233579.2	235514.14	172925.97	914989.5	1062450.62	791407.56	205595.5	89403.3	278786.44	387045.25	485288.91	398578.78
hexosamine	12566680	12408976	9374804	23469250	31808818	20796814	12572936	7842290.5	15982739	16842288	23970634	14082897
2/3-Phosphoglyceric acid disodium salt	4092.55	3680.23	1494.02	17464.21	18049.06	15853.34	3469.72	762.12	1705.3	5588.34	6768.63	3824.32
N-Acetyl-L-lysine	64198	72916.26	64441.86	381824.41	350032.25	229532.23	42663.05	27259.59	36851.52	78096.3	114920.15	71278.25
L-Glutamyl-L-alanine	128675.59	220938.36	104967.94	757654.06	906962.94	625881.56	63898.59	112947.34	74193.12	292463.16	360590.22	249914.36
Riboflavin	99483.32	201220.73	52261.5	649072.75	735784.19	641973.62	60868.42	34255.7	93775.4	190947.31	300515.16	172728.73
AMP dGMP	70120.8	79554.51	64183.89	690829.19	540060	413507.34	56814.71	39169.43	55140.8	161761	209504.92	109867.4
Ophthalmic Acid 	33331.69	36004	16622.76	182349.77	199308.56	152382.44	16554.32	5379.24	20679.66	44374.47	70481.76	34053.82
L-Glutamyl-L-serine (glu-ser)	18204.62	31637.53	34244.03	51780.27	124551.12	44026.16	18423.42	16232.17	21643.81	37296.36	29856.79	65363.36
N-Acetyl-L-asparagine	160570.77	116165.51	124351.12	287408.53	235180.69	201890.73	124418.41	51446.62	164119.55	79287.07	95958.18	141414.78
Phenylpyruvic acid	21566282	21015122	17115542	23179814	41488652	17341322	32846080	24630262	44819196	32403446	35693956	28976402
D-PANTOTHENIC ACID	78417888	79117168	72098328	204947056	264680752	213628880	65320876	57925364	74263768	120189896	157317648	123794648
Cytidine	93103.05	66481.93	59537.11	46562.33	79193.29	57666.18	36140.21	43487.92	44412.02	92064.84	109026.85	73885.88
2'-Deoxycytidine	70419.37	95489.54	86664.61	466489.25	610220.69	380708.41	98822.91	68499.33	103805.9	230691.7	256279.06	227649.06
Uridine	224971.58	187378.38	221701.08	307199.97	471861.5	289024.91	245540.7	199137.88	200605.33	203386.77	275802.81	167582.78
L-Tyrosine	8786803	11088463	8335578	34705228	36443944	28240094	10064251	8075180	10880440	19955778	25095890	19061298
L-Phenylalanine	33601200	39700036	34277948	127392856	175282576	106096224	41018052	35678476	51038388	91003712	118043544	87076928
DL-4-Hydroxyphenyllactic acid	10571481	15567467	10463656	70718936	90712480	71546936	11542259	9681636	14191141	51843804	49957468	43231420
3-Phenyllactic acid	15718607	16368248	13624513	14298731	40326640	23160250	59799476	29888970	83179936	48456028	57496844	36270172
3-Nitro-L-tyrosine	29114.71	32830.81	16090.74	72577.76	139796.61	26162.22	10671.42	10749.27	30537.37	44303.08	35241.31	17020.9
Benzyl formate (2145)	695138.19	651027.5	602606.56	3515925.25	4887009.5	3773131	791125.19	713348	767260	2643726	2677054.75	2223263
L-Alanyl-L-glutamine	2241030.25	2336702.25	1789229.5	2118648.25	1384503.38	2692377	2290770.25	2120018	3672080.75	2436415	2448624.25	1660017
N-Acetyl-DL-methionine	14770368	18068174	12543920	20136798	18598662	20278238	10701189	12987537	13327605	20527108	16683813	15827337
N-Acetyl-L-glutamine	1154065.88	1363085.62	1166905.62	2914832.75	3511021.25	2572228	958060.25	817583.31	1250916.38	1675159.12	1864174.5	1577459.5
N-Acetyl-DL-glutamic acid	41644.73	50828.25	36829.47	282854.22	247758.58	266645.47	82831.16	34211.36	74634.62	159009.77	256354.25	91159.1
1-Methyl-L-histidine	54736.5	65677.96	44823.61	180440.62	169140.81	133813.14	34741.95	18266.05	41779.07	56067.32	95671.65	63615.23
N-Acetyl-L-aspartic acid	67382.95	75405.55	47647.14	342423.34	192845.92	217581.98	35449.19	20636.76	26636.82	67773.38	91382.1	47072.48
Aniline-2-sulfonic acid	287964.34	417875.09	258719.92	230390.44	183546.52	216356.08	223950.06	295450.41	300064.31	305205.75	242876.61	196349.56
2-Picolinic acid	646029120	835038272	660890944	1821699072	2039883264	1838339584	872534784	827211584	1149232128	1719753216	2078188416	1655769472
Lumazine	264199.5	186527.38	209930.5	787411.75	840961.19	739486.75	398675.59	112867.55	334583.03	467563.72	597868	565413.44
Dulcitol	302883.38	306412.22	313280.78	966676.25	685223.81	1493711.62	191917.55	174816.38	105787.62	375845.34	726596	325184.91
afegostat	310972.28	275421.34	293143.97	943583.5	1021770.5	799354	437895.41	325001.91	418447.47	787576.31	1033382.69	742851.69
DL-Leucine	47896496	59950668	48248444	128862696	168983936	125339264	55107920	46921696	73155736	97544952	129144512	94864248
L-Isoleucine	27593070	35738512	29743966	85663752	112238888	78766760	33580460	28222240	42918208	60507660	82055648	58535588
L-Citrulline	12076.76	14983.52	10981.26	121880.91	136983.83	71921.38	2612.03	2631.56	4600.72	9253.14	13420.69	5954.27
Sodium gluconate	1807295.62	1805253	1405989.12	9326424	9121856	8275533.5	1289021.62	857502.31	1131125.88	2854913	4186444	2009137
DL-2-Aminoadipic acid	29293.46	25944.67	43587.44	123950.76	70855.2	39240.47	42925.34	20511.34	52913.58	77826.07	133147	60741.7
N-Formyl-L-methionine	983332.56	1004753.25	919868.19	2533709.75	2434956.5	1982557.88	2274999	1087407	2354679.25	2922798	4924860.5	2327618.75
D-Glucuronic acid sodium salt monohydrate	13764.45	6569.7	10443.74	93179.88	77575.53	55573.5	3546.42	3689.84	2807.16	16551.99	23319.53	13518.34
Mevalonolactone	87999384	95225856	91069576	120922696	174403664	104002688	146651696	113989160	181051056	129240568	148024784	107642016
Formiminoglutamic Acid	318599.5	325861.38	315550.41	877735	1141279.5	899935.5	326900.5	248429.94	343780.94	480792.72	603470.06	463006.84
N-Acetyl-DL-serine	6582910.5	7371021.5	5756741.5	16390053	17760056	16269385	5413316	4600142.5	6272332	9951755	12353075	10648899
L-Glutamic acid	44500160	44988140	35243332	165506128	163648944	126465504	29800778	16521960	28088358	59487392	83016512	43902220
L-Proline	2834265	3295236.25	2853264.75	13044337	15414276	10781577	2530614.25	1979162.5	3299744.25	5443754	7309072	5171679.5
Methyl acetoacetate	17467668	18758736	18369728	35671188	43266412	32495880	31435286	21906830	27839546	26880582	31900112	27722336
L-Pyroglutamic acid	130428792	141033936	128403744	198202048	244748688	204608816	103267192	96324936	155217328	137287056	164417440	132972352
4-Oxoproline	41054276	41292380	38000708	77815160	90167112	77527848	31565770	33525602	45560140	44712052	58140768	43984552
3,4-dehydrothiomorpholine-3-carboxylic acid	169705.64	270851.72	579857.69	5335483.5	1628332.38	1486514.88	1297777.12	772565.19	1152219.88	2426819.25	5266716.5	2501132.5
alpha-Ketoglutaric acid sodium salt	83486.82	72622.59	31656.33	256065.17	269021.91	165176.11	36111.63	20477.14	26923.03	82791.69	111102.45	64715.61
L-Dihydroorotic acid	32977.11	31407.34	27821.21	303491.72	473375.41	264881.47	459777.41	204076.12	577129.44	292053.41	425376.84	335559.75
Guanine	10148639	13032097	12735183	21577208	17322066	20142770	5409692.5	6073055.5	7146142	8180020	8675343	10504245
Adenine hydrochloride hydrate	3603735.25	3862659	3466866	12878600	14160380	11441995	6617512	5541922.5	7038516	10361547	14343129	11106993
Uric acid	275893280	310737248	277793696	617857216	575049664	603795136	260487680	229169840	231921680	391944448	600485696	447442688
Xanthine	18796932	24607646	20399392	41523420	47271732	41515936	39483052	29820166	43839548	57229052	81048376	58094772
Hypoxanthine	5431817.5	5392092.5	5169092	12908739	13361232	11817455	18925678	10343064	23147200	16817698	27922850	14724797
Phosphocholine chloride calcium salt tetrahydrate	282055.47	283923.5	188329.83	1759277	1279108.38	1144699.75	149764.17	92697.02	143077.39	421127.22	614488.06	316010.03
L-Ornithine monohydrochloride	64139.36	65231.14	60141.64	371999.41	603822.25	278210.34	27677.96	17870.78	36546.36	53573.49	78900.73	39183.25
D-Ribose 5-phosphate disodium salt hydrate	4237.61	3634.42	1596.49	30541.5	26690.87	17392.31	4501.71	1362.79	4354.44	8071.71	11704.32	2096.52
L-Methionine	2365936	2942560	2455745.75	5322972.5	6810349.5	5396000.5	2971276	2681065.25	3984490.75	4894473.5	6807235.5	5031302.5
L-Valine	12241264	15943276	13204720	42269248	57651524	40942612	14474260	11869024	17438440	28782190	39310684	27770928
L-Glutamine	15804379	18633320	13118123	45459184	50471596	40120956	9448341	7376951.5	10141335	17163734	23088122	15587008
5,5-Dimethylhydantoin	1158246.38	1387609.12	1018707.94	2829320	3234130.75	2724152.5	759595.81	651415.75	819234	1314799	1809391.12	1287215.12
Orotic acid	395393.12	578810.12	515029.25	2031307.12	2210066.5	2027299.62	1872641.5	1145388.25	2162250.75	2684109.25	3033621.75	2300873
L-Threonine	5629616	6587382.5	4999669	21454322	25868386	17635726	3396923.75	2841275.75	3877058	8489687	10961321	8011915.5
3-Hydroxybutyric acid	22818138	35017308	23813870	146242560	163960112	109721344	23089184	20979632	28228960	68711216	87658144	76361816
L-Asparagine	3187082	3802901	2693904.25	8080192.5	8177066.5	7641766	997969.19	844927.81	1095645.88	1719999	1961580.38	1782610.5
3-Ureidopropionic acid	889823.44	710462.44	747844.81	2039509.12	2697710	1823743.12	647808.62	575041.81	596718.69	952237.5	1237043.12	1139894.25
L-Aspartic acid	7755430.5	7494897.5	5886432	37676848	41291940	30701752	3825719	2754115.5	4165893.25	8500100	13981427	6797177.5
N-Acetylglycine	1268249.62	1117026.25	1109537.5	2913497.25	3640214.25	2706529.5	878215.25	789715.81	1099655.38	1448944.88	1960303.38	1517226
D-Malic acid	885310.19	892958.69	589900.31	3236674.75	2904231.25	2885315.25	674377.19	546515.94	619996.25	985612.19	1702715.88	820483.19
Allantoin	4343333	2963134	3597240	24359834	15411741	29355880	5606222	4287345.5	5909799.5	7651266.5	9221357	5836640
Fumaric acid	180175.88	190685.88	117780.69	567976.94	550032.5	527413	178956.55	84943.34	87563.41	280993.97	344947.53	208060.95
sn-Glycerol 3-phosphate bis(cyclohexylammonium) salt	1220378.38	1399056	1034133.81	11496599	11607969	7204254.5	1137476.62	677445.25	1152325.12	2397655.25	4037409.25	1788632.5
Glycerol	12805541	14716792	12103600	26442530	36468564	26706736	10773696	11699128	13772973	19039192	20444152	19856766
O-Phospho-L-serine	29993.66	22573.43	27307.45	101022.72	47047.11	50574.52	22175.85	21299.03	18795.39	22645	25374.53	21297.38
L-Serine	1481763.88	1597021.5	1211829.5	6265648.5	6706771.5	5175088	869100	634060	912496	1888016.5	2563221.75	1526819
L-Alanine	28034896	32220208	25675488	122098528	132185800	98236984	21505550	17847280	23916406	49724992	67455384	48643892
D-Glyceric acid calcium salt dihydrate	368923.34	324969.34	316082.06	610155.81	692543.81	518148	368360.72	354382.59	420402.91	440792.91	634231	425412.75
N-Formylglycine	304991.41	347968.75	365158.97	825937.44	517882.72	181315.81	340045.41	224871.06	314024.78	96194.34	311356.66	119677.19
Malonic acid	19336.17	22387.81	26749.24	75270.78	91025.5	70596.59	12132.33	7599.17	10822.31	25181.53	32162.03	20057.81
Pyruvic acid	110953960	126590184	100450376	261318720	367119232	251879568	308190752	191704176	258439760	276859264	385591552	212647808
O-Phosphorylethanolamine	102623.2	104452.18	86582.16	626663.31	631743.06	459036.84	45769.1	34716.59	44024.18	138986.38	149076.67	98334.72
Taurine	835239.69	426516.34	266836.84	4475179.5	450956.41	240550.48	120195.34	133843.08	290709.84	195607.5	240579.45	149418.3
Hypotaurine	29259.35	33415.7	29649.47	116605.03	140804.56	98838.98	15715.08	11660.23	10229.86	38995.78	55057.38	41529.69
Phosphonoacetic acid	14034.09	13199.75	13090.54	93662.38	71044.48	59614.51	6697.49	3006.71	7858.57	20757.46	31979.64	7841.49
Oxalic acid dihydrate	6552.36	9320.52	6670.82	9632.33	7792.01	7531.15	5576.71	1264.77	4264.62	4235.99	7142.27	3225.22
Ethyl myristate	2412511232	2507616256	2450303744	2219707392	1562412544	1510188032	1954444928	2433773056	2352109312	2026670080	2168797696	1463217152
5,5-dimethyl-2-{[(2-phenylacetyl)amino]methyl}-1,3-thiazolane-4-carboxylic acid	255071.44	276275.97	173472.48	226698.52	314395.5	202114.75	86702.93	140778.03	204259.12	222447.17	230332.64	168487.94
Indole-3-lactic acid	494551.28	560935.56	517749.78	2176512.25	2150634	1860981	742122.19	631491.56	1133224.88	1170121.5	1763634.12	1299623.12
Guanosine	472373.84	638017	328597.91	1362479.12	1536831	1193519	240057.92	242617.95	297619.34	569597.88	558138.06	416202.59
Adenosine	109966.2	56105.43	51851.86	294796.88	403131.72	224272.31	115807.84	83656.51	48894.23	233925.8	209882.67	100052.8
2'-Deoxyguanosine monohydrate	77978.84	109157.44	29919.38	147396.81	198539.55	169951.97	41686.11	18678.84	50611.24	73499.72	37812.49	77516.74
Inosine	125763.4	59972.24	153420.81	674114.31	364379.22	595661.5	358866.75	254699.36	63302.78	384166.09	964709.25	305378.16
L-Kynurenine	118620.75	150651.73	123139.71	783024.69	854957.56	511012.28	163627.59	138530.95	190816.56	562511.94	669969	385389
Arabinosylhypoxanthine	1164100.88	1039214.94	981812.56	3211128.25	4027432.25	3083441.25	1518985	1255293.88	1649642.5	2753811.75	2871489	2376976
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Formula	rt	Supplier_CAT_NO
Potassium citramalate monohydrate	C5H8O5	11.846	27455
4-Amino-2-hydroxy-2-methylpentanedioic acid	C6H11NO5	7.978
hexosamine	C6H13NO5	9.32	G4875
2/3-Phosphoglyceric acid disodium salt	C3H7O7P	13.383	P8877
N-Acetyl-L-lysine	C8H16N2O3	11.881	A2010
L-Glutamyl-L-alanine	C8H14N2O5	9.12
Riboflavin	C17H20N4O6	7.95	R9504
AMP dGMP	C10H14N5O7P	11.453	1930
Ophthalmic Acid 	C11H19N3O6	11.112	962
L-Glutamyl-L-serine (glu-ser)	C8H14N2O6	9.923
N-Acetyl-L-asparagine	C6H10N2O4	9.186	441554
Phenylpyruvic acid	C9H8O3	2.63	0
D-PANTOTHENIC ACID	C9H17NO5	7.147	0
Cytidine	C9H13N3O5	9.762	C122106
2'-Deoxycytidine	C9H13N3O4	8.904	D3897
Uridine	C9H12N2O6	8.433	U3750
L-Tyrosine	C9H11NO3	10.544	93829
L-Phenylalanine	C9H11NO2	8.484	P5482
DL-4-Hydroxyphenyllactic acid	C9H10O4	7.077	0
3-Phenyllactic acid	C9H10O3	3.023	0
3-Nitro-L-tyrosine	C9H10N2O5	11.197	N7389
Benzyl formate (2145)	C8H8O2	7.083	0
L-Alanyl-L-glutamine	C8 H15 N3 O4	10.364	0
N-Acetyl-DL-methionine	C7H13NO3S	4.35	A17900
N-Acetyl-L-glutamine	C7H12N2O4	9.443	0
N-Acetyl-DL-glutamic acid	C7H11NO5	11.661	COM448655108
1-Methyl-L-histidine	C7H11N3O2	10.304	67520
N-Acetyl-L-aspartic acid	C6H9NO5	11.973	920
Aniline-2-sulfonic acid	C6H7NO3S	5.046	A86805
2-Picolinic acid	C6H5NO2	5.207	P42800
Lumazine	C6H4N4O2	7.031	L3307
Dulcitol	C6H14O6	11.026	D0256
afegostat	C6H13NO3	10.69	0
DL-Leucine	C6H13NO2	9.125	L7875
L-Isoleucine	C6H13NO2	9.402	58879
L-Citrulline	C6H13N3O3	12.216	C7629
Sodium gluconate	C6H12O7	11.151	S2054
DL-2-Aminoadipic acid	C6H11NO4	10.442	A0637
N-Formyl-L-methionine	C6H11NO3S	5.068	F3377
D-Glucuronic acid sodium salt monohydrate	C6H10O7	12.56	G8645
Mevalonolactone	C6H10O3	2.333	M4667
Formiminoglutamic Acid	C6H10N2O4	10.017	0
N-Acetyl-DL-serine	C5H9NO4	9.503	0
L-Glutamic acid	C5H9NO4	11.838	G1251
L-Proline	C5H9NO2	10.327	P5607
Methyl acetoacetate	C5H8O3	2.9	0
L-Pyroglutamic acid	C5H7NO3	8.183	83160
4-Oxoproline	C5H7NO3	8.992	0
3,4-dehydrothiomorpholine-3-carboxylic acid	C5H7NO2S	4.95	0
alpha-Ketoglutaric acid sodium salt	C5H6O5	12.492	K1875
L-Dihydroorotic acid	C5H6N2O4	8.712	D7128
Guanine	C5H5N5O	9.919	G11950
Adenine hydrochloride hydrate	C5H5N5	7.979	A8751
Uric acid	C5H4N4O3	10.091	U2625
Xanthine	C5H4N4O2	9.108	X7375
Hypoxanthine	C5H4N4O	8.418	H9377
Phosphocholine chloride calcium salt tetrahydrate	C5H14NO4P	11.983	P0378
L-Ornithine monohydrochloride	C5H12N2O2	12.24	O2375
D-Ribose 5-phosphate disodium salt hydrate	C5H11O8P	12.607	R7750
L-Methionine	C5H11NO2S	9.405	64319
L-Valine	C5H11NO2	10.18	94619
L-Glutamine	C5H10N2O3	11.75	G8540
5,5-Dimethylhydantoin	C5 H8 N2 O2	11.693	0
Orotic acid	C5 H4 N2 O4	7.488	0
L-Threonine	C4H9NO3	11.229	89179
3-Hydroxybutyric acid	C4H8O3	5.013	166898
L-Asparagine	C4H8N2O3	11.831	A0884
3-Ureidopropionic acid	C4H8N2O3	9.751	94295
L-Aspartic acid	C4H7NO4	12.074	A7219
N-Acetylglycine	C4H7NO3	7.532	A16300
D-Malic acid	C4H6O5	12.692	46940-U
Allantoin	C4H6N4O3	10.638	5670
Fumaric acid	C4H4O4	12.729	47910
sn-Glycerol 3-phosphate bis(cyclohexylammonium) salt	C3H9O6P	12.121	G7886
Glycerol	C3H8O3	8.075	G5516
O-Phospho-L-serine	C3H8NO6P	12.962	P0878
L-Serine	C3H7NO3	12.12	84959
L-Alanine	C3H7NO2	11.469	A7627
D-Glyceric acid calcium salt dihydrate	C3H6O4	9.347	367494
N-Formylglycine	C3H5NO3	8.719	47723
Malonic acid	C3H4O4	12.406	46938-U
Pyruvic acid	C3H4O3	5.419	107360
O-Phosphorylethanolamine	C2H8NO4P	12.555	P0503
Taurine	C2H7NO3S	11.287	86329
Hypotaurine	C2H7NO2S	11.62	H1384
Phosphonoacetic acid	C2H5O5P	12.869	284270
Oxalic acid dihydrate	C2H2O4	13.611	75699
Ethyl myristate	C16H32O2	2.252	0
5,5-dimethyl-2-{[(2-phenylacetyl)amino]methyl}-1,3-thiazolane-4-carboxylic acid	C15H20N2O3S	8.349	0
Indole-3-lactic acid	C11H11NO3	5.058	0
Guanosine	C10H13N5O5	10.256	G6752
Adenosine	C10H13N5O4	7.977	A9251
2'-Deoxyguanosine monohydrate	C10H13N5O4	9.363	D7145
Inosine	C10H12N4O5	9.171	I4125
L-Kynurenine	C10H12N2O3	9.114	K8625
Arabinosylhypoxanthine	C10 H12 N4 O5	9.157	0
METABOLITES_END
#END