#METABOLOMICS WORKBENCH zihongc_20251004_192832 DATATRACK_ID:6526 STUDY_ID:ST004334 ANALYSIS_ID:AN007237 PROJECT_ID:PR002747
VERSION             	1
CREATED_ON             	November 5, 2025, 12:03 pm
#PROJECT
PR:PROJECT_TITLE                 	Oxidative pentose phosphate pathway is required for T cell activation and
PR:PROJECT_TITLE                 	anti-tumor immunity
PR:PROJECT_SUMMARY               	Glucose is catabolized by two major metabolic pathways, glycolysis and the
PR:PROJECT_SUMMARY               	oxidative pentose phosphate pathway (oxPPP). The oxPPP generates NADPH at two
PR:PROJECT_SUMMARY               	steps, glucose-6-phosphate dehydrogenase (G6PD), the most common enzyme
PR:PROJECT_SUMMARY               	deficiency in humans, and 6-phosphogluconate dehydrogenase (PGD). Previous
PR:PROJECT_SUMMARY               	literature suggests that G6PD supports but PGD limits T cell-mediated immunity.
PR:PROJECT_SUMMARY               	Here we use T cell-specific knockout mouse models to show that both enzymes are
PR:PROJECT_SUMMARY               	required for anti-tumor immunity and response to immunotherapy. PGD knockout
PR:PROJECT_SUMMARY               	depletes mature T cells systemically, while G6PD loss does not reduce basal T
PR:PROJECT_SUMMARY               	cell populations but results in apoptosis upon activation. Such apoptosis is not
PR:PROJECT_SUMMARY               	reversed by major downstream products of the oxPPP, including antioxidants,
PR:PROJECT_SUMMARY               	nucleosides, or fatty acids. Instead, T cells are partially rescued by removal
PR:PROJECT_SUMMARY               	of media cystine, whose reduction requires NADPH. G6PD loss induces an oxidative
PR:PROJECT_SUMMARY               	stress response that upregulates cystine import, which together with low NADPH
PR:PROJECT_SUMMARY               	leads to fatal disulfide stress. Overall, these results highlight an essential
PR:PROJECT_SUMMARY               	role for the oxidative pentose phosphate pathway in cystine homeostasis and T
PR:PROJECT_SUMMARY               	cell-mediated immunity.
PR:INSTITUTE                     	Princeton University
PR:LAST_NAME                     	Chen
PR:FIRST_NAME                    	Zihong
PR:ADDRESS                       	Carl Icahn Laboratory, South Drive, Princeton, New Jersey, 08544, USA
PR:EMAIL                         	zihongc@princeton.edu
PR:PHONE                         	6099333507
#STUDY
ST:STUDY_TITLE                   	Oxidative pentose phosphate pathway is required for T cell activation and
ST:STUDY_TITLE                   	anti-tumor immunity - PGD-knockout
ST:STUDY_SUMMARY                 	To strengthen our finding in G6PD knockout, we performed metabolomics to
ST:STUDY_SUMMARY                 	evaluate dysregulated metabolic pathways in activated PGD-knockout CD8 T cells
ST:STUDY_SUMMARY                 	as supporting evidence. Similar to G6PD knockout, PGD knockout upregulated
ST:STUDY_SUMMARY                 	SLC7A11 (cystine-glutamate antiporter), leading to cystine accumulation and
ST:STUDY_SUMMARY                 	depletion of glutathione and glutathione disulfide, albeit to a lesser degree.
ST:STUDY_SUMMARY                 	Distinctly, PGD knockout accumulated 6-phosphogluconate and its dephosphorylated
ST:STUDY_SUMMARY                 	product gluconate, consistent with continued G6PD activity but blockade at the
ST:STUDY_SUMMARY                 	downstream PGD step.
ST:INSTITUTE                     	Princeton University
ST:LABORATORY                    	Carl Icahn Laboratory
ST:LAST_NAME                     	Chen
ST:FIRST_NAME                    	Zihong
ST:ADDRESS                       	Carl Icahn Laboratory, South Drive, Princeton, New Jersey, 08544, USA
ST:EMAIL                         	zihongc@princeton.edu
ST:PHONE                         	6099333507
ST:STUDY_COMMENTS                	Study part 2 of 2
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57BL/6NTac
SU:AGE_OR_AGE_RANGE              	7-8 months old
SU:GENDER                        	Female
#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-1	Genotype:Pgd ctrl | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=ctrl-1.mzxml
SUBJECT_SAMPLE_FACTORS           	-	ctrl-2	Genotype:Pgd ctrl | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=ctrl-2.mzxml
SUBJECT_SAMPLE_FACTORS           	-	ctrl-3	Genotype:Pgd ctrl | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=ctrl-3.mzxml
SUBJECT_SAMPLE_FACTORS           	-	ctrl-unlabeled	Genotype:Pgd ctrl | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=ctrl-unlabeled.mzxml
SUBJECT_SAMPLE_FACTORS           	-	ko-1	Genotype:Pgd ko | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=ko-1.mzxml
SUBJECT_SAMPLE_FACTORS           	-	ko-2	Genotype:Pgd ko | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=ko-2.mzxml
SUBJECT_SAMPLE_FACTORS           	-	ko-3	Genotype:Pgd ko | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=ko-3.mzxml
SUBJECT_SAMPLE_FACTORS           	-	blank	Genotype:NA | Sample source:blank	RAW_FILE_NAME(Raw file name)=blank.mzxml
#COLLECTION
CO:COLLECTION_SUMMARY            	To isolate naïve CD8+ T cells, mouse spleens were collected and pooled as
CO:COLLECTION_SUMMARY            	single-cell suspensions by manual disruption with a syringe plunger and passage
CO:COLLECTION_SUMMARY            	through 40 µm cell strainers (229482, Celltreat) into RPMI-1640 medium
CO:COLLECTION_SUMMARY            	(11875-093, Gibco). After RBC lysis (00-4300-54, Invitrogen), splenocytes were
CO:COLLECTION_SUMMARY            	subjected to magnetic bead separation using naïve CD8a+ T Cell Isolation Kit,
CO:COLLECTION_SUMMARY            	mouse (130-096-543, Miltenyi Biotec Inc.) following vendor instructions. Naïve
CO:COLLECTION_SUMMARY            	T cells were cultured at 1 × 10^6 cells ml-1 in complete RPMI medium (RPMI-1640
CO:COLLECTION_SUMMARY            	medium, 10% heat inactivated complete FBS (35-011-CV, Corning), 100 U ml−1
CO:COLLECTION_SUMMARY            	penicillin, 100 µg ml−1 streptomycin (15140-122, Gibco) and 55 μM
CO:COLLECTION_SUMMARY            	2-mercaptoethanol (21985-023, Gibco)) and activated with plate-bound anti-CD3
CO:COLLECTION_SUMMARY            	(10 µg ml−1; BE0001-1, Bio X Cell), anti-CD28 (5 µg ml−1;
CO:COLLECTION_SUMMARY            	BE0015-1, Bio X Cell) and soluble recombinant murine IL-2 (20 ng ml−1;
CO:COLLECTION_SUMMARY            	212-12, Peprotech) for 24 h. While irrelevant for metabolomics, for the last 2
CO:COLLECTION_SUMMARY            	h, tracing medium containing 100% [1,2-13C] glucose (CLM-504, Cambridge Isotope
CO:COLLECTION_SUMMARY            	Laboratories, Inc.) was spiked in to achieve 20% glucose labeling.
CO:SAMPLE_TYPE                   	T-cells
#TREATMENT
TR:TREATMENT_SUMMARY             	T cells were harvested from mice with the following genotypes: Pgd ctrl: Pgd
TR:TREATMENT_SUMMARY             	flox/flox; Pgd ko: Pgd flox/flox, CD4-Cre.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	1 × 10^6 activated T cells were rapidly pelleted (6,000 rpm, 30 s, room
SP:SAMPLEPREP_SUMMARY            	temperature). The medium was quickly removed, followed by immediate addition of
SP:SAMPLEPREP_SUMMARY            	70 μl of ice-cold acetonitrile: methanol: water (2:2:1, supplemented with 0.5
SP:SAMPLEPREP_SUMMARY            	vol% formic acid which increases triphosphate yield). Extracts were mixed by
SP:SAMPLEPREP_SUMMARY            	pipetting, kept on ice, and neutralized by NH4HCO3 (15% in water, 6.1 µL) five
SP:SAMPLEPREP_SUMMARY            	minutes after extraction. Neutralized extracts were kept on dry ice for 1h and
SP:SAMPLEPREP_SUMMARY            	centrifuged (21,300 × g, 30 min at 4°C). Supernatants were used for LC-MS
SP:SAMPLEPREP_SUMMARY            	analysis. Natural isotope abundance was corrected by the ‘accucor’ package
SP:SAMPLEPREP_SUMMARY            	on R.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Waters XBridge BEH amide (150 x 2.1 mm, 2.5um)
CH:SOLVENT_A                     	95% water/5% acetonitrile; 20 mM ammonium acetate; 20 mM ammonium hydroxide
CH:SOLVENT_B                     	100% acetonitrile
CH:FLOW_GRADIENT                 	0-2 min, 90% B; 3-7 min, 75% B; 8-9 min, 70% B; 10-12 min, 50% B; 12-14 min, 25%
CH:FLOW_GRADIENT                 	B; 16-20.5 min, 0.5% B; 21-25 min, 90% B.
CH:FLOW_RATE                     	0.15 mL/min
CH:COLUMN_TEMPERATURE            	25
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Orbitrap Exploris 240
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	The injection volume was 10 µL. MS full scans were performed in negative mode
MS:MS_COMMENTS                   	at the m/z of 70-1000. The automatic gain control (AGC) target was 1000% (1e7).
MS:MS_COMMENTS                   	The maximum injection time was 500 ms. The orbitrap resolution was 120,000. Raw
MS:MS_COMMENTS                   	mass spectrometry data were converted to .mzXML format by MSConvert
MS:MS_COMMENTS                   	(ProteoWizard). Pick-peaking was done on El Maven (v0.12.0, Elucidata).
MS:AUTOMATIC_GAIN_CONTROL        	1e7
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Arbitrary Units
MS_METABOLITE_DATA_START
Samples	ctrl-1	ctrl-2	ctrl-3	ctrl-unlabeled	ko-1	ko-2	ko-3	blank
Factors	Genotype:Pgd ctrl | Sample source:splenic CD8+ T cells	Genotype:Pgd ctrl | Sample source:splenic CD8+ T cells	Genotype:Pgd ctrl | Sample source:splenic CD8+ T cells	Genotype:Pgd ctrl | Sample source:splenic CD8+ T cells	Genotype:Pgd ko | Sample source:splenic CD8+ T cells	Genotype:Pgd ko | Sample source:splenic CD8+ T cells	Genotype:Pgd ko | Sample source:splenic CD8+ T cells	Genotype:NA | Sample source:blank
1-Oxo-14_17_20_23-tetraoxa-2-thiapentacosan-25-oic acid isomer	373726.3497	329320.5636	397088.2699	365581.6474	93336.68915	101535.3221	108305.5036	1830.157177
2-hydroxybutyrate	87405.9248	130596.7881	120704.3549	177784.1514	133922.1255	158957.1641	141187.7288	24333.57928
2-hydroxyglutarate	645237.7289	927850.8552	926289.0592	933221.4749	695127.9732	944974.9879	785277.4017	32794.32313
2-Hydroxyvaleric acid	201154.2288	372648.0212	409766.209	464062.2177	400239.8594	322825.3061	362163.0944	3098.256785
2-keto-isocaproate	7158100.988	11079241.65	10895467.83	11968654.43	6298008.826	8382814.111	7567564.107	52931.18687
3-phosphoglycerate	1134376.914	1105678.17	1069678.913	1138664.17	430692.3996	418421.4654	395557.9897	2473.293937
4-Acetylbutyrate isomer	7119930.957	11058230.4	10866036.29	11924675.1	6251980.578	8342786.914	7522701.517	52931.18687
4-Ethylphenyl sulfate	293649.5918	474790.3737	493385.7744	587138.9695	513850.7805	636448.1652	553599.3546	478.5937385
4-Pyridoxic acid	339931.7133	631155.5477	676107.1675	726489.6924	582907.4418	824655.8506	785814.0863	824.3525321
6-phosphogluconate	143336.7356	134784.158	158836.6082	175847.9166	8335243.886	9819130.646	8847315.276	16764.68594
aconitate	3212852.441	3178972.591	3314414.192	3306351.135	2154843.522	2663839.289	2401477.332	9045.166608
Adonitol	438387.6135	582935.7189	580951.0943	654263.7184	533631.042	635356.3636	572037.2851	656.6431874
ADP	1831395.678	1618895.3	1868153.199	1619965.112	658072.0383	787504.8839	737389.4417	1675.392264
a-ketoglutarate	2349151.837	2609962.894	2445961.728	2464131.937	1144279.412	1130246.441	1158849.923	6560.171536
Ala Ala isomer	103255.1811	113994.5008	119966.7781	116584.9672	284178.6302	395380.4062	403016.5358	0
alanine	820412.4526	1091015.176	1157025.502	1315771.494	1229983.232	1580228.216	1299019.958	3480.553704
allantoin	2126525.101	2802498.95	2796707.329	3157519.842	2797047.461	3247992.764	3008355.436	0
Asp Asp	113539.7697	115595.0107	117699.1393	106039.1694	23952.68008	36465.85302	30414.25317	0
aspartate	8826704.225	10328435.47	11266618.2	7830087.288	9345518.156	11470769.68	11229342.85	53099.8225
Benozic acid	6478728.421	6942070.304	6345372.201	7856258.166	5896135.52	5772278.512	6254030.582	659088.0888
FA(11:0)	1806465.128	1848657.933	1834051.652	1873174.845	2018399.563	1883494.144	1857332.563	505959.7722
FA(14:0)	57361006.18	56202176.91	48678677.4	44731741.3	51094969.86	47977499.43	63389482.99	6628077.781
FA(16:1)	10005490.74	9337333.632	9723270.826	7036142.434	11677722.93	14263966.64	13606792.88	3036400.679
FA(17:1)	1414379.883	1505403.174	1681212.519	1341623.35	2182182.265	2884972.056	2099499.136	292837.3148
FA(18:1)	51814731.19	42573710.06	48725451.17	38917237.15	56491648.53	67812628.16	59696615.22	2979664.565
FA(18:2)	24238462.49	11937416.81	12408477.54	11253204.72	18336919.58	22736337.07	19156039.18	129445.2193
FA(18:3)	775812.3009	925466.4348	891424.9198	707515.2093	1226155.284	1579285.878	1306525.099	0
FA(19:1)	512922.587	536907.5849	592372.5028	634697.9663	679610.0184	830464.4453	777046.8199	63900.86888
FA(19:4)	849880.0861	658273.083	732547.0772	756574.1741	619048.26	667593.861	697656.2537	367456.3228
FA(20:1)	1086075.96	1097157.199	1243938.209	1027476.191	1212883.222	1642054.838	1511563.237	61915.78265
FA(20:2)	866700.8334	839862.7138	1081831.965	893055.5855	1465351.112	1912828.844	1643678.282	4771.782379
FA(20:3)	2382781.385	3698344.445	3764401.822	2811937.101	7144627.765	9326125.751	8241132.979	0
FA(20:4)	5031967.088	7209490.524	7941438.021	4176028.666	16873768.93	22554906.64	19614631.18	6025.957048
FA(20:5)	224561.7365	393391.6417	397668.045	238217.1756	707024.1036	879820.7108	848633.7105	2821.773305
FA(21:3)	74966.39377	92002.04003	95543.53691	86504.27553	190834.0912	214817.9353	150150.4862	0
FA(22:1)	228642.3153	195942.3356	214015.1746	191250.7151	179793.0199	212081.0358	175188.8937	43012.84683
FA(22:3)	328156.5477	408742.1765	431324.4243	457752.9569	567560.7712	715833.4372	632364.1751	0
FA(22:4)	2342286.353	2738931.703	2986803.669	2965924.07	6426675.12	8234934.388	7566584.711	5641.745938
FA(22:5)	2187088.345	3000978.622	3241455.226	2441986.516	6647213.119	8096577.375	7572546.392	0
FA(22:6)	5540107.79	7577843.465	8179779.063	6770303.258	13674785.3	17284320.04	15574249.81	0
FA(24:1)	532455.2294	413355.9665	439180.2737	465588.795	276978.8723	308668.0273	279370.5609	8397.894321
FA(24:2)	139845.2639	111144.4925	123295.5278	125184.1003	82460.70706	97375.57438	75716.74102	0
FA(24:4)	444160.4756	553013.0357	757856.5905	784348.1667	735672.5911	1038800.522	856268.4122	10242.88849
FA(24:5)	187838.0523	248362.9787	297818.4223	315653.5065	276471.8634	322100.6796	291070.003	4082.310335
FA(26:4)	93932.53735	87890.4382	116343.5555	111161.7359	115167.7798	142615.5344	130551.0216	4253.179107
Canrenone	11539628.03	5579238.401	13822268.37	2739626.762	7564588.106	3299824.778	5860029.89	142262.6144
CDP	331369.4819	271403	308645.3634	272813.4864	88636.24238	109085.1604	102002.8638	380.2151631
Cholesteryl sulfate	688518.8958	581543.1994	497666.5033	542332.4592	440254.4662	542828.1045	562603.2302	583.5492932
citrate/isocitrate	23212906.72	20995749.06	22262649.28	20547537.11	13145569.69	10060064.38	12692127.52	367557.3357
creatine	161250.2109	232723.616	249796.9897	276887.8262	239704.2838	305051.4587	290501.0051	0
Creatinine	506394.4163	758743.8178	694921.6865	859170.5277	676825.7286	855151.578	772663.4138	606.1743293
Cresol sulfate	3165929.578	5210490.426	5312181.269	5406126.594	5492902.285	6974162.776	6447402.748	0
Cysteine S-sulfate	348665.464	559890.5848	578323.5736	598827.339	535628.2071	676383.5011	581995.8304	814.1409817
cystine	374915.5945	803365.5936	875899.0129	797407.3837	1703596.881	2685637.475	2537406.56	10228.08649
D-gluconate	96002.70903	162749.0671	167228.5801	201564.8195	21423904.62	26392661.19	22687698.67	14855.01394
DiHETE isomer	118595.2832	246613.6412	218652.2677	250922.1495	177717.74	257570.897	258797.4207	3162.599543
fructose-1-6-bisphosphate	3202790.162	2872899.122	2984869.992	2650967.609	1166788.732	1331916.801	1192095.153	5822.224659
fumarate	4605311.98	4320641.18	4316802.48	4171609.353	1474240.577	1584790.41	1519628.763	1525.793758
Glucose	68243300.79	103093398.8	105742565.9	96477343.64	115537638.8	139947574	129157123.8	8667.892389
Glyceraldehyde-3-phosphate	527241.6248	356940.4627	348631.9844	309199.6289	115912.4351	106335.844	109929.3444	1086.106564
glycerate	217678.341	326631.9144	375973.8585	378243.9606	295309.3345	394258.4995	366374.1063	5267.355611
Glycerol 3-phosphate	486874.5815	422127.4032	393055.5143	357740.4121	242380.1507	265454.4618	239096.17	216.9590355
glycine	970497.5068	1169998.694	1173294.029	1176338.846	1053786.13	1218885.92	1066500.344	2984.877716
Glyoxylic acid	105289.2943	116115.8514	128581.483	119718.8637	400507.7008	424146.8872	435722.797	4986.180329
Guaiacol sulfate	183913.3203	294586.9596	331759.4382	357023.1973	299739.7612	404369.8869	375704.7652	3775.576491
Heptanoic acid	955043.823	1178618.918	1077814.309	1165634.426	1043432.577	1007779.221	1097705.136	207594.5566
Hexanoic acid	2245148.335	1778795.363	1752434.328	1788614.776	1760029.355	1333593.435	1621994.656	348926.9117
hexose-phosphate	1629724.133	1368245.449	1363847.64	1373869.2	748613.2848	749056.3417	744976.9616	30618.62662
Hippuric acid	1258968.101	1834109.458	1926933.522	2175176.618	1849444.18	1889933.692	1880048.048	5155.027717
Hydrogen iodide	776507.2383	1017362.057	1260875.881	1315163.864	1064530.041	1299366.807	1206927.177	17517.53452
Hypotaurine	853319.9498	719993.093	728616.5958	728638.1293	273553.5033	287886.0862	266603.627	517.593593
Indole-3-acetic acid	85123.34129	127551.3588	110881.7245	110052.1778	119686.7375	169522.6811	155094.3309	704.1366733
Indole-3-carboxilic acid-O-sulphate	127078.5241	201015.5686	218846.8477	218912.2305	196282.4454	249971.2406	225057.702	0
Indoxyl sulfate	112062.9968	214503.7763	207882.1628	202330.4212	200484.7736	272730.8093	238874.6462	175.7691379
inositol	6848284.429	8757793.869	8755378.618	8472574.698	7997306.324	9392248.452	8595116.51	6812.818208
lactate	117098299.6	172390804.1	175491291.2	187858358.4	104819405.8	129281820	114783561.1	868692.1781
Laurate	4554423.731	4120172.803	4939812.736	4054856.656	4578408.279	4665464.197	4855254.085	1339823.28
lysoPS(22:0)	87343.73405	107956.2623	107809.889	92264.08918	105190.2355	167057.0498	151434.9475	0
malate	44797408.93	44901859.95	45705970.69	44235110.25	17001493.75	19689415.01	18595816.19	56676.55567
Malonic acid	782667.8081	859545.5309	1040201.554	848897.5754	973244.8419	858942.0425	857429.5797	190881.29
Methionine sulfoxide	127343.0634	184653.7318	211675.2716	209375.3337	156784.2573	224831.3294	204983.8904	305.252822
Methylsuccinic acid	1830834.96	2781465.005	2891225.422	3166905.792	3024776.665	3530333.368	3257523.173	10118.84806
N-Acetylasparagine	1441521.104	1398171.399	1406475.618	647862.0084	2204743.799	2707281.974	2733501.478	630.1152222
N-acetyl-aspartate	2177383.777	1682127.631	1713154.607	1497142.419	1367133.326	1882068.322	1672453.244	1660.492744
N-Acetylneuraminic acid	121782.3875	222160.4631	219696.6945	250462.4211	236549.2345	307117.9823	274911.5308	359.0346049
N-acetyl-ornithine	227275.0807	355358.0369	375928.7969	353776.5505	350209.0553	471029.0759	420924.1381	190.1298127
N-Acetylthreonine	387467.805	505713.3646	471106.3825	456691.834	239347.4359	274959.2222	242737.7297	436.9985739
N-carbamoyl-asp (Ureidosuccinic acid)	975258.8956	908226.6893	919648.3875	929833.7515	220487.0296	216400.7512	224016.9407	0
N-Formyl-L-aspartate	260678.6598	198550.4433	198464.5676	183568.9109	215956.8669	300929.9417	259440.3281	292.8853944
N-Formyl-L-methionine	123711.5155	77616.77608	75107.66902	65528.51555	105761.0097	120280.8138	122942.0484	1879.66964
O-Succinyl-L-homoserine isomer	183556.2199	192171.1565	184002.1675	196177.1956	43696.77801	49945.16526	45014.42854	281.2151708
PE(P-20:4/16:0)	707460.1341	531880.6321	517119.7819	558901.8871	437233.3335	360178.1937	405604.3639	0
PG(18:1/16:0)	2972706.412	2106461.252	1756095.901	1995697.415	957152.2555	946135.5823	1055773.766	0
Phenaceturic acid	572575.4933	2602074.232	2762954.359	2166416.166	2215636.643	3616902.855	2761232.715	1062.348014
Phenol sulphate	930047.7601	1483064.987	1543823.487	1444072.48	1575518.77	1897654.91	1802717.393	1051.197782
phosphate	17662660.2	32835763.49	37348145.75	36027205.68	37318658.1	53982946.38	48875505.92	2180222.45
phosphoenolpyruvate	252590.1642	271806.3841	314414.737	288647.214	130022.0666	152952.5086	114142.6336	2586.409901
prenyl-L-cysteine isomer 2	1482756.931	1732201.581	1551457.215	1570259.833	894719.7234	857302.3661	788825.9341	3448.352328
proline	5128680.779	5648827.624	5822326.273	5421140.062	4228533.116	4788852.556	4396447.879	4300.51609
Pseudouridine	367200.7083	550472.8265	583899.8245	627504.9786	494933.5633	614446.136	540042.5406	317.5606345
Pyrocatechol sulfate	629329.0333	1030603.425	1076729.526	1150656.622	972245.7544	1260273.957	1157610.056	12142.54821
pyruvate	6202824.835	13590540.18	12085124.46	18173244.53	9112643.924	11784434.85	11973054.55	30068.62727
ribose-5-phosphate	55562.13028	49278.85846	50406.4361	45378.9546	14970.90823	18548.98848	16885.28033	185.1869937
Salsolinol isomer	992975.5241	1292548.787	1031703.598	1107732.075	672175.9976	824506.8061	747018.2271	6385.521095
Sebacate	82706.62455	100801.4696	98740.52842	126726.6867	84350.11442	72092.57348	81367.04914	27401.18892
sedoheptoluse-7-phosphate	262333.9561	230812.9282	250250.6707	251290.5492	75928.90161	79965.61492	78314.54253	745.6986127
serine	2123185.764	2725022.202	2825659.18	2696710.17	2506406.503	2966663.547	2766906.6	2149.313456
sn-glycero-3-phospho-1-Inositol	323963.6683	320418.0497	338132.4471	354745.543	123812.5	156681.9961	160623.0539	405.9818098
sorbitol	9243299.526	11603174.43	11414159.45	14152891.56	10222662.79	12593163.22	11705843.61	300481.9103
succinate	17736960.17	26345225.88	27275679.04	27823502.17	22327887	27611574.63	25311106.73	148539.22
sulfate	23315822.84	33478047.37	34733615.15	32583315.29	35485002.14	41750678.37	38942518.59	169414.3852
Taurodeoxycholic acid	1169172.612	1371162.577	1465064.667	1459848.597	1269518.854	1842125.318	1687050.806	8267.687433
Taurodeoxycholic acid isomer	1322279.731	1816624.24	2101826.429	1897786.064	1821616.331	2490546.538	2381570.795	927.706522
Taurolithocholic acid	803587.3216	871994.0676	1159037.419	810842.1112	903957.3096	1105933.999	1241018.045	577.9822633
threonine	3003890.482	3510888.323	3765080.033	3538787.69	3315221.565	3745496.76	3438016.716	856.6535186
Tridecanoic acid	4602379.317	4341436.003	4536443.601	4211200.646	4559989.991	4409652.951	4247590.339	1795266.107
UDP	1305042.922	1126066.376	1195839.702	1114602.889	368817.0903	413403.349	393254.407	590.9118426
UDP-D-glucose	1298955.133	1147130.35	1177202.312	1234815.186	432095.6558	475845.2663	431849.1292	0
UTP	5340705.029	4815680.889	5258382.9	4507528.487	1627770.382	1667102.763	1806002.189	2367.14082
Valeric acid	2089477.879	1970899.21	2027217.101	1899633.244	2010634.792	1829666.473	1894222.524	169429.0664
VaL-Gly	18945.0139	24119.05845	19276.04569	17255.67771	51356.25498	71749.57213	74016.75921	190.1298127
valine	2222518.889	3742187.066	3979548.799	3111134.775	4031507.331	5149745.347	4581667.605	2611.832261
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	medRt	medMz	PubChem	KEGG
1-Oxo-14_17_20_23-tetraoxa-2-thiapentacosan-25-oic acid isomer	1.894	421.225708	NA	NA
2-hydroxybutyrate	7.686	103.04007	440864	C05984
2-hydroxyglutarate	12.718	147.029999	43	C02630
2-Hydroxyvaleric acid	3.956	117.055763	98009	NA
2-keto-isocaproate	2.397	129.055756	NA	NA
3-phosphoglycerate	13.74	184.985748	724	C00597
4-Acetylbutyrate isomer	2.397	129.055756	NA	NA
4-Ethylphenyl sulfate	1.902	201.022781	NA	NA
4-Pyridoxic acid	2.332	182.045807	6723	C00847
6-phosphogluconate	13.726	275.017578	91493	C00345
aconitate	13.426	173.009232	643757	C00417
Adonitol	9.345	151.06131	NA	C00474
ADP	13.758	426.02124	6022	C00008
a-ketoglutarate	11.389	145.014328	51	C00026
Ala Ala isomer	12.974	159.077515	NA	NA
alanine	12.792	88.040428	5950	C00041
allantoin	7.653	157.036758	204	C02350
Asp Asp	13.552	247.057236	NA	NA
aspartate	13.307	132.030441	5960	C00049
Benozic acid	3.951	121.029655	NA	NA
FA(11:0)	2.451	185.154541	NA	NA
FA(14:0)	2.356	227.201569	NA	NA
FA(16:1)	2.319	253.217545	445638	C08362
FA(17:1)	2.307	267.232971	NA	NA
FA(18:1)	2.279	281.248901	NA	NA
FA(18:2)	2.297	279.233154	NA	NA
FA(18:3)	2.3	277.217316	NA	NA
FA(19:1)	2.257	295.264496	NA	NA
FA(19:4)	2.383	289.217163	NA	NA
FA(20:1)	2.244	309.280212	NA	NA
FA(20:2)	2.251	307.264404	NA	NA
FA(20:3)	2.249	305.248749	NA	NA
FA(20:4)	2.267	303.233215	NA	NA
FA(20:5)	2.286	301.217407	NA	NA
FA(21:3)	2.229	319.264679	NA	NA
FA(22:1)	2.224	337.311646	NA	NA
FA(22:3)	2.221	333.280121	NA	NA
FA(22:4)	2.257	331.264923	NA	NA
FA(22:5)	2.236	329.24884	NA	NA
FA(22:6)	2.208	327.233185	NA	NA
FA(24:1)	2.208	365.341309	NA	NA
FA(24:2)	2.203	363.325409	NA	NA
FA(24:4)	2.228	359.294342	NA	NA
FA(24:5)	2.245	357.278809	NA	NA
FA(26:4)	2.223	387.326324	NA	NA
Canrenone	1.933	339.198608	13789	NA
CDP	13.815	402.009827	6132	C00112
Cholesteryl sulfate	1.976	465.304626	65076	C18043
citrate/isocitrate	13.702	191.019821	NA	NA
creatine	12.764	130.06163	586	C00300
Creatinine	7.422	112.051788	588	C00791
Cresol sulfate	1.939	187.007126	NA	NA
Cysteine S-sulfate	10.461	199.969391	NA	NA
cystine	13.621	239.0168	595	C01420
D-gluconate	12.539	195.05101	10690	C00257
DiHETE isomer	3.951	335.223267	NA	NA
fructose-1-6-bisphosphate	13.763	338.987366	NA	NA
fumarate	11.663	115.003784	444972	C00122
Glucose	11.339	179.056122	5793	C00031
Glyceraldehyde-3-phosphate	13.404	168.990631	NA	NA
glycerate	10.474	105.019371	439194	C00258
Glycerol 3-phosphate	13.432	171.006485	439162	C00093
glycine	13.174	74.024788	750	C00037
Glyoxylic acid	10.82	72.993164	760	C00048
Guaiacol sulfate	1.989	203.001831	NA	NA
Heptanoic acid	3.955	129.092194	8094	C17714
Hexanoic acid	3.959	115.076553	8892	C01585
hexose-phosphate	13.753	259.022522	NA	NA
Hippuric acid	6.899	178.051086	464	C01586
Hydrogen iodide	2.095	126.905128	24841	C05590
Hypotaurine	12.471	108.012573	107812	C00519
Indole-3-acetic acid	2.94	174.056244	802	C00954
Indole-3-carboxilic acid-O-sulphate	2.043	239.997406	124202109	NA
Indoxyl sulfate	1.998	212.002396	10258	NA
inositol	13.664	179.056137	NA	C00137
lactate	8.142	89.024384	107689	C00186
Laurate	2.41	199.170258	3893	C02679
lysoPS(22:0)	2.847	580.362427	NA	NA
malate	13.053	133.014343	222656	C00149
Malonic acid	12.761	103.003738	867	C00383
Methionine sulfoxide	12.741	164.038788	158980	C02989
Methylsuccinic acid	11.429	131.035095	6950476	C08645
N-Acetylasparagine	10.516	173.056808	99715	NA
N-acetyl-aspartate	12.797	174.040848	NA	NA
N-Acetylneuraminic acid	12.377	308.098938	445063	C19910
N-acetyl-ornithine	12.868	173.093231	NA	NA
N-Acetylthreonine	8.597	160.061569	152204	NA
N-carbamoyl-asp (Ureidosuccinic acid)	13.164	175.036041	NA	NA
N-Formyl-L-aspartate	12.994	160.025238	88052	C01044
N-Formyl-L-methionine	6.931	176.038696	439750	C03145
O-Succinyl-L-homoserine isomer	11.72	218.067062	NA	NA
PE(P-20:4/16:0)	3.973	722.513855	NA	NA
PG(18:1/16:0)	2.226	747.518921	53480614	NA
Phenaceturic acid	6.884	192.066803	68144	C05598
Phenol sulphate	1.983	172.991394	74426	C02180
phosphate	13.761	96.96962	1004	C00009
phosphoenolpyruvate	13.72	166.975098	1005	C00074
prenyl-L-cysteine isomer 2	3.966	188.075058	NA	NA
proline	11.539	114.056183	145742	C00148
Pseudouridine	9.234	243.062347	15047	C02067
Pyrocatechol sulfate	1.949	188.98642	3083879	NA
pyruvate	3.945	87.008774	1060	C00022
ribose-5-phosphate	13.441	229.011856	NA	NA
Salsolinol isomer	2.788	178.087341	NA	NA
Sebacate	3.957	201.113205	5192	C08277
sedoheptoluse-7-phosphate	13.717	289.033234	NA	NA
serine	13.28	104.035378	5951	C00065
sn-glycero-3-phospho-1-Inositol	13.58	333.05957	NA	C01225
sorbitol	11.271	181.071198	5780	C00794
succinate	12.486	117.019478	1110	C00042
sulfate	13.343	96.960152	1117	C00059
Taurodeoxycholic acid	2.56	498.288635	2733768	C05463
Taurodeoxycholic acid isomer	4.004	498.289337	NA	NA
Taurolithocholic acid	2.36	482.29425	439763	C02592
threonine	12.807	118.051079	6288	C00188
Tridecanoic acid	2.38	213.185822	12530	C17076
UDP	13.787	402.993958	6031	C00015
UDP-D-glucose	13.433	565.048218	8629	C00029
UTP	13.802	482.960968	6133	C00075
Valeric acid	3.99	101.060829	7991	C00803
VaL-Gly	13.492	173.093048	6993110	NA
valine	10.747	116.071831	6287	C00183
METABOLITES_END
#END