#METABOLOMICS WORKBENCH XiaoyangSu_20210607_054533 DATATRACK_ID:2676 STUDY_ID:ST001822 ANALYSIS_ID:AN002958 PROJECT_ID:PR001151
VERSION             	1
CREATED_ON             	June 7, 2021, 6:23 am
#PROJECT
PR:PROJECT_TITLE                 	The RNA-binding protein RBP42 regulates cellular energy metabolism in
PR:PROJECT_TITLE                 	mammalian-infective Trypanosoma brucei
PR:PROJECT_SUMMARY               	Metabolic changes following two days of RBP42 knockdown was investigated using a
PR:PROJECT_SUMMARY               	targeted metabolomics approach, designed to capture intermediary metabolites in
PR:PROJECT_SUMMARY               	central carbon metabolism including glycolytic intermediates, TCA compounds,
PR:PROJECT_SUMMARY               	amino acids, nucleotides and derivatives, were obtained using hydrophilic
PR:PROJECT_SUMMARY               	interaction liquid chromatography (HILIC) separation method coupled with mass
PR:PROJECT_SUMMARY               	spectrometry run in negative ionization mode.
PR:INSTITUTE                     	Rutgers University
PR:LAST_NAME                     	Das
PR:FIRST_NAME                    	Anish
PR:ADDRESS                       	Department of Microbiology, Biochemistry and Molecular Genetics, Rutgers-New
PR:ADDRESS                       	Jersey Medical School, Newark, NJ 07103
PR:EMAIL                         	dasak@njms.rutgers.edu
PR:PHONE                         	9739723978
#STUDY
ST:STUDY_TITLE                   	The RNA-binding protein RBP42 regulates cellular energy metabolism in
ST:STUDY_TITLE                   	mammalian-infective Trypanosoma brucei
ST:STUDY_SUMMARY                 	Metabolic changes following two days of RBP42 knockdown was investigated using a
ST:STUDY_SUMMARY                 	targeted metabolomics approach, designed to capture intermediary metabolites in
ST:STUDY_SUMMARY                 	central carbon metabolism including glycolytic intermediates, TCA compounds,
ST:STUDY_SUMMARY                 	amino acids, nucleotides and derivatives, were obtained using hydrophilic
ST:STUDY_SUMMARY                 	interaction liquid chromatography (HILIC) separation method coupled with mass
ST:STUDY_SUMMARY                 	spectrometry run in negative ionization mode
ST:INSTITUTE                     	Rutgers University
ST:LAST_NAME                     	Das
ST:FIRST_NAME                    	Anish
ST:ADDRESS                       	Department of Microbiology, Biochemistry and Molecular Genetics, Rutgers-New
ST:ADDRESS                       	Jersey Medical School, Newark, NJ 07103
ST:EMAIL                         	dasak@njms.rutgers.edu
ST:PHONE                         	9739723978
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Trypanosoma brucei brucei
SU:TAXONOMY_ID                   	5702
SU:GENOTYPE_STRAIN               	427
#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           	-	RBP42_KD_1	Treatment:Knockdown	RAW_FILE_NAME=RBP42_KD_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	RBP42_KD_2	Treatment:Knockdown	RAW_FILE_NAME=RBP42_KD_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	RBP42_KD_3	Treatment:Knockdown	RAW_FILE_NAME=RBP42_KD_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	RBP42_KD_4	Treatment:Knockdown	RAW_FILE_NAME=RBP42_KD_4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	RBP42_WT_1	Treatment:Wild-type	RAW_FILE_NAME=RBP42_WT_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	RBP42_WT_2	Treatment:Wild-type	RAW_FILE_NAME=RBP42_WT_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	RBP42_WT_3	Treatment:Wild-type	RAW_FILE_NAME=RBP42_WT_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	RBP42_WT_4	Treatment:Wild-type	RAW_FILE_NAME=RBP42_WT_4.mzXML
#COLLECTION
CO:COLLECTION_SUMMARY            	T. brucei Lister 427 bloodstream form RBP42 conditional knockdown cell line
CO:COLLECTION_SUMMARY            	(RBP42Ty1) was grown in HMI-9 medium supplemented with 10% fetal bovine serum
CO:COLLECTION_SUMMARY            	and 10% serum plus at 37C in a humidified incubator containing 5% CO2. Cultures
CO:COLLECTION_SUMMARY            	were seeded at 1 x 10^5 cells/ml, passaged every 2-3 days and grown to a maximum
CO:COLLECTION_SUMMARY            	of 1x10^6 cells per ml.
CO:SAMPLE_TYPE                   	Cultured cells
#TREATMENT
TR:TREATMENT_SUMMARY             	For metabolomic analysis, RBP42Ty1 cells were collected before and after two
TR:TREATMENT_SUMMARY             	days of RBP42 depletion. Cells (2 x 10^7 cells/assay) were harvested and
TR:TREATMENT_SUMMARY             	metabolites were extracted.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Metabolites were extracted with 1 ml of 40:40:20 mixture of
SP:SAMPLEPREP_SUMMARY            	methanol:acetonitrile:water plus 0.5% (V/V) formic acid on ice for 5 min.
SP:SAMPLEPREP_SUMMARY            	Following neutralization of formic acid by addition of 50 ul of 15% (m/V)
SP:SAMPLEPREP_SUMMARY            	NH4HCO3, cleared extracts were collected by centrifugation at 15000g for 10 min
SP:SAMPLEPREP_SUMMARY            	and stored at -80C.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	HILIC separation was performed on a Vanquish Horizon UHPLC system (Thermo Fisher
CH:CHROMATOGRAPHY_SUMMARY        	Scientific, Waltham, MA) with an XBridge BEH Amide column
CH:CHROMATOGRAPHY_SUMMARY        	(150 mm × 2.1 mm, 2.5 μm particle size, Waters, Milford, MA) using a
CH:CHROMATOGRAPHY_SUMMARY        	gradient of solvent A (95%:5% H2O:acetonitrile with 20 mM acetic acid, 40 mM
CH:CHROMATOGRAPHY_SUMMARY        	ammonium hydroxide, pH 9.4) and solvent B (20%:80% H2O:acetonitrile with 20 mM
CH:CHROMATOGRAPHY_SUMMARY        	acetic acid, 40 mM ammonium hydroxide, pH 9.4). The gradient was 0 min, 100% B;
CH:CHROMATOGRAPHY_SUMMARY        	3 min, 100% B; 3.2 min, 90% B; 6.2 min, 90% B; 6.5 min, 80% B; 10.5 min, 80% B;
CH:CHROMATOGRAPHY_SUMMARY        	10.7 min, 70% B; 13.5 min, 70% B; 13.7 min, 45% B; 16 min, 45% B; 16.5 min, 100%
CH:CHROMATOGRAPHY_SUMMARY        	B; and 22 min, 100% B. The flow rate was 300 μl/min. The injection volume was 5
CH:CHROMATOGRAPHY_SUMMARY        	μL, and the column temperature was set to 25°C. The autosampler temperature
CH:CHROMATOGRAPHY_SUMMARY        	was set to 4°C, and the injection volume was 5 µL.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Waters Acquity BEH Amide (150 x 2.1mm, 1.7um)
#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                      	NEGATIVE
MS:MS_COMMENTS                   	Each sample was analyzed with a nominal resolution of 70,000. The automatic gain
MS:MS_COMMENTS                   	control target was 3×106. The maximum injection time was 50 ms. Scan range was
MS:MS_COMMENTS                   	75-1,000. The targeted metabolite data analysis was performed in MAVEN. The
MS:MS_COMMENTS                   	compound identification was based on the accurate mass and the retention time
MS:MS_COMMENTS                   	learned from in-house chemical collection
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	arbitrary
MS_METABOLITE_DATA_START
Samples	RBP42_WT_1	RBP42_WT_2	RBP42_WT_3	RBP42_WT_4	RBP42_KD_1	RBP42_KD_2	RBP42_KD_3	RBP42_KD_4
Factors	Treatment:Wild-type	Treatment:Wild-type	Treatment:Wild-type	Treatment:Wild-type	Treatment:Knockdown	Treatment:Knockdown	Treatment:Knockdown	Treatment:Knockdown
GTP	12222.91	13064.98	10953.71	12151.38	10899.07	8328.846	6834.805	7292.322
UTP	25369.22	23201.37	27254.85	25879.84	13539.65	9998.15	18785.42	16546.94
Fructose-1 6-bisphosphate	57444.69	49922.18	40830.83	40174.78	25098.07	21793.85	21223.55	15316.85
Thiamine pyrophosphate	3925.944	4499.278	2885.287	1346.545	1595.572	1206.939	829.0129	987.8527
ATP	121245.7	105419.5	122703.9	95351.25	79692.84	60516	69621.13	75298.09
Lysine	4982784	7385096	4325626	4227810	7964018	6030420	4376668	4505898
NADP+	3863.721	6354.941	4305.342	5823.904	876.6451	780.7767	0	1247.039
Citrate	139280	227173.4	133500.2	117715.7	258642.7	175882.7	129274.9	154640.4
Arginine	2903843	4006551	2728691	2553868	4124895	3173367	2378299	2604921
Ornithine	503273.9	667685.7	500428.8	428277.8	681605.7	509261.2	459931.8	453612.8
Glucose-6-phosphate	1217612	1106084	1047411	995284.5	1376615	949872.5	999239.8	1013246
Phosphocholine (+HAc)	1198495	1139701	1073472	956525.8	740284.3	571426.5	622360.1	554436.6
ADP	252503.1	209117.4	214665.2	182544.5	118954.9	86932.72	127250.6	100538.4
Isocitrate	12697.66	24046.34	16568.24	13824.42	27856.06	21838.03	15648.23	16279.38
GMP	17313.54	17236.69	17977.22	13595.55	11568.37	8313.132	10336.72	8172.439
D-glucosamine-1 6-phosphate	28404.12	27448.99	21805.59	20938.22	26664.26	19145.73	25278.28	18685.49
CMP	5805.061	4756.084	5706.655	5540.932	1256.782	2529.156	3543.355	1331.268
Fructose-6-phosphate	457864.1	399711	344998.2	333562.1	438763.8	308984.2	355363.9	328880.7
D-erythrose-4-phosphate	7019.135	10992.27	6326.312	7498.891	11961.37	5796.074	7746.199	6110.965
NG-dimethyl-L-arginine	5913.297	9200.663	4385.201	1752.795	8298.375	6056.595	6822.424	4222.093
S-adenosyl-L-methionine	6614.566	10064.58	7127.533	9544.022	3382.071	1442.484	1370.745	1995.618
Aconitate	110624.5	146461.5	99157.62	82848.21	144302.9	111863.3	99474.91	96348.53
UDP-D-Glucose	569654.8	466188.6	529500.6	432908	456773.7	349137.9	471837.1	448897.6
Cystathionine	43422.18	47934.02	65496.81	52473.11	19347.59	17144.6	22230.84	21397.96
CDP-Choline (+HAc)	20807.04	15894.28	16345.62	12791.52	7828.686	6313.038	7892.088	7784.779
UMP	149424.9	167334.4	159443.8	149219.4	64256.05	56921.86	94577.43	76783.88
Ribose phosphate	236709.4	202256.6	217086.7	180404.1	86812.3	67291.86	107511.5	77400.23
NAD+	126351.8	112505.8	119284	104335.2	59971.79	54857.55	71423.73	67679.42
Folate	121438.4	177388.8	107836.5	112534.8	177161	138486.7	90424.31	100566.8
UDP-N-acetyl-glucosamine	116958.5	84790.35	125880.2	101534.7	97360.32	68105.21	93830.18	67401.91
Dihydroxyacetone phosphate	114063.3	92611.91	97431.71	77022.7	66692.83	58729.2	45140.75	59073.32
Glycerol-3-phosphate	7795268	6947658	6325724	5389911	3842234	3124696	4178787	3341963
Coenzyme A	22945.7	11400.84	22002.93	19754.37	7487.994	5009.983	10836.36	3934.454
Cystine	2029556	3222874	1939202	1770658	3393200	2568142	1774317	1919503
AMP	312294	369574.1	314445.2	313732	190204.5	239497.8	272481.1	195031.8
Acetyl CoA	15021.07	20231.18	22817.29	9061.144	16343.72	14350.54	17886.51	13629.33
Malate	4213098	4952305	3808662	3214329	3584550	2481703	2054221	2388351
Carnosine	93352.98	119142.4	78983.24	83937.01	116509.2	95354.55	82329.92	82605.07
Aminoadipic acid	30024.63	35648.3	27675.47	25282.05	40052.93	35792.97	27504.94	32327.12
Glutathione	32339.92	40119.43	29691.47	32653.28	35605.11	35154.32	36711.62	35939.65
Aspartate	3229949	5300042	2830144	2637400	5302538	3788934	2264893	2785946
Glutamate	1.08E+07	1.59E+07	8770479	8605992	2.07E+07	1.45E+07	1.20E+07	1.21E+07
N-Acetylaspartate	17456.31	20400.05	10184.46	12035.99	24393.03	16029.79	13571.77	15018.18
2-Hydroxyglutarate	7989554	8830917	7076924	6649860	7453088	6762334	7011754	7044144
Glucuronic acid	49810.4	74792.97	54938.49	50238.27	84367.77	58922.14	53793.84	57004.54
Succinate	7.11E+07	6.84E+07	6.55E+07	6.23E+07	3.68E+07	2.93E+07	2.97E+07	2.90E+07
N-acetyl-glutamate	10583.3	12527.33	5781.428	5862.978	11613.71	6635.783	6977.483	6533.34
Inositol	1868794	2502380	1633381	1599725	2526845	2026161	1603090	1711163
Methylsuccinic acid	497220.2	535595.8	503771.7	429843.3	464894.4	380956.1	398090	415821.8
Glycerophosphocholine (+HAc)	1.57E+07	1.38E+07	1.36E+07	1.21E+07	9293693	7691088	8632653	7835234
Oxaloacetate	6164.096	8639.187	5245.624	1975.248	4940.588	1965.517	3082.217	2874.244
a-ketoglutarate	1516307	2147187	1577918	1443166	3856420	3987198	3302137	2939210
Homocitrulline	4355.798	6652.811	6056.293	5636.865	8298.796	7794.831	4144.242	5053.826
Asparagine	3887336	4948009	3460186	3019354	4757176	3429890	2863299	2782347
Serine	9735769	1.17E+07	8811733	7691286	1.09E+07	8199488	7182162	7063338
Glutamine	5.84E+07	8.43E+07	5.36E+07	5.08E+07	7.92E+07	6.55E+07	4.68E+07	5.06E+07
Hisidine	4145031	5142443	3811649	3197936	3940015	2521285	2187809	2103264
1-Methylhistidine	31879.83	45571.67	32091.45	34309.63	51002.15	33846.05	31251.73	31929.1
Shikimate	124562.6	159315.9	138558.1	130586.7	161535.5	124668.5	137164.1	126008.6
Methionine sulfoxide	30010.05	35956.94	22651.91	17217.55	45941.03	28989.38	19697.9	21472.61
Glycine	1319209	1656321	1295202	1157357	1526534	1152698	1075352	1069920
Threonine	1.04E+07	1.79E+07	8369434	7776822	1.60E+07	1.01E+07	6649126	7052088
Alanine	9166037	9051575	8745685	8242276	6167882	5235864	6083526	5691556
Threonic acid	1786427	2205308	1769120	1636220	2515443	2114169	1688692	1619997
Hydroxyproline	134480.5	122016	160552	139486.9	125432.8	118272.9	98819.65	105324.2
Creatine	26421.58	17232	28778.47	13044.12	38497.88	12314.83	10949.95	24740.33
Uric acid	466247.6	589116.5	394883.8	385199.4	663736.8	503047.8	369329.6	434126
Thiamine	9694098	1.32E+07	8876337	7943272	1.36E+07	9971077	7312740	7503942
Glucose	5.96E+07	7.40E+07	4.80E+07	4.96E+07	8.08E+07	6.80E+07	5.08E+07	5.58E+07
Proline	7922842	8660395	7059220	6267546	7164228	6073848	5187998	4970484
Sorbitol	5088598	6287040	4613870	4164071	6233604	5346120	4180838	4184576
Dimethylglycine	50457.52	91962.09	45547.76	52813.03	84680.61	69603.37	78784.35	58863.94
Valine	1.62E+07	2.21E+07	1.46E+07	1.34E+07	2.20E+07	1.65E+07	1.30E+07	1.28E+07
Tyrosine	6502492	9816421	5770568	5764534	1.05E+07	8024352	5959964	6286144
Taurine	629329.2	680871.2	513252.2	474246.1	612896.2	509181.9	388084	380370.5
Ribitol	298532.3	408034.5	260915.9	275997.7	430251.9	304452.3	249621.5	287552.8
Methionine	3595853	5081370	3145631	3177078	5435460	4178261	3065839	3252741
Pantothenate	1265767	2023711	1112474	1022858	2341719	1423773	922306.6	959123.2
Isoleucine	2.83E+07	3.86E+07	2.48E+07	2.32E+07	4.02E+07	3.11E+07	2.16E+07	2.43E+07
Xanthine	3813580	5214220	4097098	3414511	3381169	2682985	2184134	2129372
Glycine-L-leucine	10612.43	18624.95	7552.376	7711.502	16088.46	12360.27	5338.59	7894.793
Lactate	6.34E+07	8.59E+07	5.35E+07	4.91E+07	8.75E+07	6.89E+07	5.11E+07	5.44E+07
Cytidine	14948.67	24587.13	17681.35	16557.43	24850.5	21746.79	16344.89	21242.49
Leucine	1.70E+07	2.33E+07	1.47E+07	1.44E+07	2.44E+07	2.01E+07	1.38E+07	1.48E+07
Kynurenine	2845.684	7467.251	6649.612	2983.358	8168.677	8718.11	4773.415	4236.316
Phenylalanine	1.10E+07	1.59E+07	9798566	9740857	1.96E+07	1.65E+07	1.13E+07	1.18E+07
Guanine	81292.62	81479.16	84236.43	61584.72	46173.58	28647.17	33599.27	29136.16
Tryptophan	2337712	3440983	2196678	2107242	3794321	3121507	2162076	2298896
2-Hydroxybutyric acid	150850.4	179933.2	147999	128957	194112.9	176702	175361.3	167680.1
Creatinine	611473.5	791118.3	530552.2	539640.8	779531.2	699748.8	518281.7	582713.3
Hypoxanthine	5.29E+07	7.82E+07	4.55E+07	3.98E+07	8.00E+07	5.98E+07	4.09E+07	4.36E+07
Acetyl-Methionine	11058.92	12825.31	8480.817	6943.697	3105.378	2603.593	2399.666	2101.219
Uridine	201537.8	274378	205102.8	192487.3	272422.9	237671.3	191321.4	209275.1
Hydroxyphenyllactic acid	94466.07	156674.2	101643.9	75736.26	95714.79	84108.88	56704.1	66518.45
Pyruvate	5.72E+07	6.24E+07	4.99E+07	4.59E+07	5.46E+07	4.30E+07	4.02E+07	3.96E+07
Isovalerylglycine	23835.11	46302.19	29209.01	26350.62	43405.61	30990.96	17686.34	22408.11
Adenine	1366010	1858975	1795065	1552054	717172.5	1253348	902447.4	676345.4
Hippuric acid	420825.5	603496.1	386617.2	369366.2	617244.2	499052.2	351685.8	364980.8
Pyridoxine	15029.28	19228.49	17588.04	12855.31	14389.85	11778.29	3305.535	7042.303
Phenylethanolamine	22450.32	24358.74	24969.75	20094.53	19757.28	12927.44	23342.35	25419.73
Kynurenic acid	5395.273	7679.681	2793.028	5300.624	10385.95	7307.35	4159.809	2519.837
p-coumaric acid	9147668	9944337	7839418	7497660	6690070	5547260	5172710	5170858
Hydroxy-methoxycinnamic acid	43155.57	38431.06	39787.68	41219.44	19286.15	32655.1	47039.49	20463.64
Quinaldic acid	16255.39	16852.46	9454.127	10192.33	23543.43	11027.88	12202.27	7328.659
Phenylacetylglycine	66623.16	85738.13	55973.76	50861.52	87545.96	67064.16	44463.99	44703.78
Indole-3-carboxylic acid	199485.2	238491.4	172410	148296.9	227809.5	153470.5	160132.4	134471.3
Leucic acid	3096091	3691697	3680286	3190583	596477.5	759652.8	693179.2	640408.2
Uracil	1661226	2243890	2059851	1862544	1283227	1422128	1265028	1217795
Indolelactic acid	74203.62	88401.52	72576.68	63840.47	66380.21	60788.71	47693.55	54234.62
Thymidine	1.40E+07	1.70E+07	1.32E+07	1.22E+07	1.82E+07	1.54E+07	1.41E+07	1.43E+07
3-Methyl-2-oxovaleric acid	5.95E+07	6.82E+07	5.34E+07	5.20E+07	6.90E+07	5.89E+07	5.09E+07	4.83E+07
2-Ketoisovalerate	1.66E+07	1.73E+07	1.52E+07	1.39E+07	1.74E+07	1.49E+07	1.31E+07	1.24E+07
Hydroxyphenyl pyruvate	2058331	2421125	1825735	1632974	1602498	1332414	1248481	1163509
Deoxycholylglycine	16187.04	42831.69	13956.36	28161.5	54799.21	41910.58	26149.78	24338.45
Cresol	170542.3	214248.5	167115.2	127792.3	141213.7	134699.4	107491.8	107521.2
2-Phenylbutyric acid	30041.86	16922.44	21337.39	19175.08	20719.21	34220.61	30128.27	23515.63
Pyridoxic acid	85940.82	137349.3	82010.24	72586.59	133574.8	91759.1	68487.15	71686.41
N-octanoylglycine	161038.7	136524.7	176919.8	153100.3	131542.6	152420.6	158733.1	154619.7
Dihydroxybenzeneacetic acid	40670.99	32118.33	42087.69	57948.92	35187.1	51965.93	61387.12	53780.41
Cinnamic acid	119100.2	118122.7	125886.9	104581.6	12692.87	50538.3	19862.95	23684.94
Methylphenyllactate	52145.62	57118.1	63617.43	51705.47	63386.45	55830.61	72629.26	59711.46
5-Phenylvaleric acid	28172.24	25434.11	28059.32	29041.85	39148.8	32125.88	29044.34	33848.88
UDP	38353.39	32091.72	41273.91	35396.77	16464.9	5981.711	17646.07	13664.42
Thymine	92760.88	141982	95045.51	90497.46	125912.6	111586.2	90457.15	89590.63
Phosphoenolpyruvate	36294.46	39700.89	42211.76	38842.59	33141.12	32227.62	33266.85	38361.05
Orotate	30927.9	33311.25	28128.1	19399.53	36441.06	34106.91	21562.59	10909.75
O-Propanoylcarnitine	571712.4	497399.2	977661.5	426655.8	901562.3	709560.2	419929.9	714805.5
O-Decanoyl-L-carnitine	38153.62	40652.1	53467.43	50781.95	75586.56	64370.62	43833.7	53748.34
O-Butanoylcarnitine	103522.9	65581.62	205798.8	77585.8	185819.4	157048.1	72427.32	141234.5
Mannose-6-phosphate	272365.8	255585.8	212872	209779.8	286405.9	189194	229377.2	225113
Inosine	252486.4	244497.1	216824.9	166661.5	330242.2	313608.8	149417.4	237618.2
IMP	35500.13	41594.12	49089.45	37390.07	25491.72	26027.73	36273.36	30676.12
GDP	24125.71	21407.54	22120.49	18875.13	14975.12	13102.38	15006.27	13352.38
Citrulline	198629.2	279729.9	166108.8	149473.5	216978.1	156338.6	137088.3	141126.7
Carbamoyl phosphate	5386.963	11506.9	8320.571	5561.054	6293.391	10143.83	4548.417	4757.08
Acetoacetate	6422912	8012040	5177302	5586044	8670611	7292994	5786530	6237162
3-Phosphoserine	4397.524	6547.057	3507.307	6300.922	17816.85	9420.669	4029.977	4785.197
3-Phosphoglycerate	91801.22	120997.6	115768.4	108656.6	106545.7	97014.74	95292.84	119728.6
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	medMz	medRt
GTP	521.9832	13.18631
UTP	482.9611	12.55356
Fructose-1 6-bisphosphate	338.989	13.10606
Thiamine pyrophosphate	423.0299	12.96512
ATP	505.9886	11.92494
Lysine	145.0982	12.96665
NADP+	742.0695	11.75559
Citrate	191.0199	11.04854
Arginine	173.1043	12.23549
Ornithine	131.0827	12.28592
Glucose-6-phosphate	259.0223	10.452
Phosphocholine (+HAc)	242.08	10.77409
ADP	426.0222	10.31027
Isocitrate	191.02	10.09772
GMP	362.0509	10.10491
D-glucosamine-1 6-phosphate	258.0385	10.41457
CMP	322.0447	9.924671
Fructose-6-phosphate	259.0224	9.842308
D-erythrose-4-phosphate	199.0012	10.45719
NG-dimethyl-L-arginine	201.1357	10.74558
S-adenosyl-L-methionine	356.1035	10.26982
Aconitate	173.009	9.565619
UDP-D-Glucose	565.0481	9.535654
Cystathionine	221.0605	9.823723
CDP-Choline (+HAc)	547.1211	9.708165
UMP	323.0287	9.441568
Ribose phosphate	229.0118	9.402166
NAD+	662.1022	9.465322
Folate	440.1325	9.234333
UDP-N-acetyl-glucosamine	606.0744	9.279254
Dihydroxyacetone phosphate	168.9907	9.290911
Glycerol-3-phosphate	171.0064	9.341466
Coenzyme A	382.5503	9.293061
Cystine	239.0167	9.294811
AMP	346.0558	9.213064
Acetyl CoA	403.5556	8.914256
Malate	133.0143	8.590994
Carnosine	225.099	9.018508
Aminoadipic acid	160.0616	8.739664
Glutathione	306.0766	8.565213
Aspartate	132.0303	8.586962
Glutamate	146.0459	8.515523
N-Acetylaspartate	174.0408	8.319273
2-Hydroxyglutarate	147.0299	8.344949
Glucuronic acid	193.0352	8.224719
Succinate	117.0194	8.195569
N-acetyl-glutamate	188.0562	8.076452
Inositol	179.056	8.357656
Methylsuccinic acid	131.0349	8.025447
Glycerophosphocholine (+HAc)	316.1167	8.02558
Oxaloacetate	130.9988	7.495169
a-ketoglutarate	145.0141	7.308839
Homocitrulline	188.1044	7.554075
Asparagine	131.0462	7.505708
Serine	104.0354	7.506913
Glutamine	145.0617	7.354627
Hisidine	154.0623	8.055569
1-Methylhistidine	168.0779	7.529992
Shikimate	173.0455	7.407607
Methionine sulfoxide	164.0385	7.164221
Glycine	74.02479	7.021532
Threonine	118.0511	6.729527
Alanine	88.04036	6.710689
Threonic acid	135.0299	6.147098
Hydroxyproline	130.0512	6.558372
Creatine	130.0625	6.576329
Uric acid	167.0211	5.999434
Thiamine	263.0972	6.157244
Glucose	179.0561	5.843518
Proline	114.056	5.855082
Sorbitol	181.0718	5.824417
Dimethylglycine	102.0561	5.971803
Valine	116.0717	5.439665
Tyrosine	180.0666	5.078292
Taurine	124.0074	5.46658
Ribitol	151.0612	4.7338
Methionine	148.0437	4.529335
Pantothenate	218.1033	4.310317
Isoleucine	130.0873	4.375795
Xanthine	151.0261	3.97084
Glycine-L-leucine	187.1086	4.170506
Lactate	89.02438	4.123072
Cytidine	242.078	3.990331
Leucine	130.0873	3.993815
Kynurenine	207.0777	3.609444
Phenylalanine	164.0717	3.563568
Guanine	150.0421	3.434963
Tryptophan	203.0827	3.424481
2-Hydroxybutyric acid	103.0401	3.27393
Creatinine	112.0516	2.827087
Hypoxanthine	135.0313	2.889767
Acetyl-Methionine	190.0546	2.719431
Uridine	243.0621	2.7567
Hydroxyphenyllactic acid	181.0507	2.651373
Pyruvate	87.0087	2.579701
Isovalerylglycine	158.0821	2.588389
Adenine	134.0473	2.578193
Hippuric acid	178.0509	2.482688
Pyridoxine	168.0665	2.440977
Phenylethanolamine	136.077	2.167748
Kynurenic acid	188.0356	2.397581
p-coumaric acid	163.0401	1.984935
Hydroxy-methoxycinnamic acid	193.0505	1.990558
Quinaldic acid	172.0403	2.354448
Phenylacetylglycine	192.0668	2.290288
Indole-3-carboxylic acid	160.0405	1.988879
Leucic acid	131.0714	2.223804
Uracil	111.02	2.160694
Indolelactic acid	204.0667	2.071248
Thymidine	241.083	2.054741
3-Methyl-2-oxovaleric acid	129.0558	1.97942
2-Ketoisovalerate	115.0401	2.077981
Hydroxyphenyl pyruvate	179.0349	2.034176
Deoxycholylglycine	448.3069	2.0252
Cresol	107.0503	2.015033
2-Phenylbutyric acid	163.0763	1.984259
Pyridoxic acid	182.046	1.936941
N-octanoylglycine	200.1293	1.982277
Dihydroxybenzeneacetic acid	167.035	2.015394
Cinnamic acid	147.0452	2.050173
Methylphenyllactate	149.0605	1.996148
5-Phenylvaleric acid	177.0922	1.981848
UDP	402.9954	10.64415
Thymine	125.0357	7.353091
Phosphoenolpyruvate	166.975	9.913591
Orotate	155.0099	3.734529
O-Propanoylcarnitine	216.1241	2.948167
O-Decanoyl-L-carnitine	314.2338	1.264599
O-Butanoylcarnitine	230.1396	3.098904
Mannose-6-phosphate	259.0224	10.15473
Inosine	267.0724	5.865184
IMP	347.0399	9.616341
GDP	442.0176	11.88755
Citrulline	174.0884	7.987957
Carbamoyl phosphate	139.9758	6.113869
Acetoacetate	101.0244	5.872325
3-Phosphoserine	184.0015	8.475485
3-Phosphoglycerate	184.9856	10.22187
METABOLITES_END
#END