#METABOLOMICS WORKBENCH zihongc_20251003_154822 DATATRACK_ID:6525 STUDY_ID:ST004333 ANALYSIS_ID:AN007235 PROJECT_ID:PR002747
VERSION             	1
CREATED_ON             	November 6, 2025, 11:35 am
#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 - G6PD-knockout
ST:STUDY_SUMMARY                 	To profile potential pathways contributing to cell death upon G6PD loss, we
ST:STUDY_SUMMARY                 	performed metabolomics to evaluate dysregulated metabolic pathways in activated
ST:STUDY_SUMMARY                 	G6PD-knockout CD8 T cells. Consistent with the observed upregulation of SLC7A11
ST:STUDY_SUMMARY                 	(cystine-glutamate antiporter), we observed accumulation of cystine (>10-fold)
ST:STUDY_SUMMARY                 	as well as depletion of glutathione (>100-fold, both reduced and oxidized
ST:STUDY_SUMMARY                 	forms), TCA intermediates and their related amino acids.
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 1 of 2
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57BL/6J
SU:AGE_OR_AGE_RANGE              	7-8 months old
SU:GENDER                        	Male
#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           	1721	1721-wt-1	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1721-wt-1.mzxml
SUBJECT_SAMPLE_FACTORS           	1721	1721-wt-2	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1721-wt-2.mzxml
SUBJECT_SAMPLE_FACTORS           	1726	1726-wt-1	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1726-wt-1.mzxml
SUBJECT_SAMPLE_FACTORS           	1726	1726-wt-2	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1726-wt-2.mzxml
SUBJECT_SAMPLE_FACTORS           	1731	1731-wt-1	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1731-wt-1.mzxml
SUBJECT_SAMPLE_FACTORS           	1731	1731-wt-2	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1731-wt-2.mzxml
SUBJECT_SAMPLE_FACTORS           	1718	1718-ko-1	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1718-ko-1.mzxml
SUBJECT_SAMPLE_FACTORS           	1718	1718-ko-2	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1718-ko-2.mzxml
SUBJECT_SAMPLE_FACTORS           	1719	1719-ko-1	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1719-ko-1.mzxml
SUBJECT_SAMPLE_FACTORS           	1719	1719-ko-2	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1719-ko-2.mzxml
SUBJECT_SAMPLE_FACTORS           	1725	1725-ko-1	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1725-ko-1.mzxml
SUBJECT_SAMPLE_FACTORS           	1725	1725-ko-2	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	RAW_FILE_NAME(Raw file name)=1725-ko-2.mzxml
SUBJECT_SAMPLE_FACTORS           	blank	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.
CO:SAMPLE_TYPE                   	T-cells
#TREATMENT
TR:TREATMENT_SUMMARY             	T cells were harvested from mice with the following genotypes: G6pd ctrl: G6pd
TR:TREATMENT_SUMMARY             	flox/Y; G6pd ko: G6pd flox/Y, 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.
#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	1721-wt-1	1721-wt-2	1726-wt-1	1726-wt-2	1731-wt-1	1731-wt-2	1718-ko-1	1718-ko-2	1719-ko-1	1719-ko-2	1725-ko-1	1725-ko-2	blank
Factors	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	Genotype:G6pd ctrl | Sample source:splenic CD8+ T cells	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	Genotype:G6pd ko | Sample source:splenic CD8+ T cells	Genotype:NA | Sample source:blank
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate	103629.75	92952.28	113137.57	126524.65	138173.39	139348.62	88296.2	101581.43	138831.3	135985.94	117019.91	114989.1	0
11(R)-HETE isomer	52638.47	53591.18	62646.52	52293.45	60422.39	67488.54	73728.39	95072.57	168913.45	116158.93	170348.19	142770.17	888.35
1-Oxo-14_17_20_23-tetraoxa-2-thiapentacosan-25-oic acid isomer	144506.33	133701.62	150645.95	154527.19	189736.88	161241.23	215954.86	124025.02	199039.23	190498.81	139977.53	142139.77	2817.79
2-dehydrogluconate	55565.38	61835.36	62968.07	57636.57	86329.96	87643.04	47103.53	63612.64	113205.25	91297.46	89818.09	70126.84	1551.34
2-Hydroxybutyric acid	274429.41	272529.72	272595.53	286022.44	325698.16	312912.31	259288.08	218675.14	287950.56	239280.67	255443.69	248184.06	3741.6
2-Hydroxyvaleric acid	189167.12	213204.77	305772.38	326283.53	187927.7	221654.45	66920.82	84157.06	122212.96	112579.13	136992.08	159567.44	4952.05
2-keto-isocaproate	13977427	16612151	14354884	17072566	17479370	18633394	1161090.12	1438292.5	1933907	1804940.38	4306394.5	4324867.5	31500.54
2-keto-isovalerate	385880.53	475760.59	381093.88	468710.03	466663.84	481304.09	151181.72	170842.83	206581.38	132553.81	234902.83	191829.55	167866.42
2-O-Methylascorbic acid	832052.75	1033070.44	883893.19	972831.94	1220353.88	1241714.88	540954.81	964485.06	1326488.12	1242962.12	1292224.12	1133077.5	669.89
3-(2-(4-Nitrobenzoyl)hydrazinyl)propane-1-sulfonic acid isomer 2	105015.55	119613.88	116851.84	136608.5	110387.74	107634.19	2860.38	8111.69	1085.68	4571.75	13593.95	11034.34	0
3_4-Dihydroxyhydrocinnamic acid	193732.8	201402.61	212691.75	237297.02	214977.33	198733.2	121179.23	168062.56	141482.69	145708.19	182375.3	169815.03	1687.85
(S)-3-Hydroxyisobutyric acid	577104.5	508722.25	508724.84	511424.09	651925.56	654931.81	421150.75	487249.78	911395.81	817747.69	757459	567173.81	14942.83
3-Methylcrotonylglycine	170863.27	257697.95	255620.86	308577.88	308802.41	407762.5	4905.92	13738.46	17909.6	20629.63	41701.12	54406.87	2389.72
3-Phosphoglyceric acid	949254.94	781275	794796.31	653708.69	875264.44	770487.69	2288.46	20245.39	4854.21	7623.32	35287.08	27861.95	216.46
4-Acetylbutyrate isomer	13922229	16541696	14319205	16946086	17437126	18583622	1158494	1436419	1930790.38	1804216.5	4304660.5	4308609	31241.97
4-Methyleneglutamic acid isomer	148677.05	400860.66	458530.59	583294.19	375558.03	913224	73621.71	119440.59	189069.86	222917.3	177679.7	281480.62	992.54
Isocaproic acid	465038.12	625565.69	839711.5	607004.44	524600.25	766531.75	1031783.81	906819	868979.56	896102	723785.81	1246838.62	124421.02
4-Pyridoxic acid	810492.19	992463.31	875507.5	1004701.19	1025969.69	1105385.88	523480.34	687852.56	1094499.38	1081497.12	905766.94	869133.44	4727.58
5,6-Dihydrouridine	149827.67	107198	128242.26	143982.91	202996.31	130638.93	75453.85	83583.06	135153.2	108758.57	93763.6	107623.56	170.38
5-Keto-D-gluconate	69087.96	68367.84	58971.72	65697.7	67245.12	63696.63	138297.08	133136.48	200015.64	161079.98	135997.89	153257.31	955.38
6-Phosphogluconic acid	209289.2	170415.77	167764.38	134826.2	201166.08	163155.75	4199.58	2607.86	1222.11	3744.83	6895.19	3797.38	243.41
acetoacetate	41705	40142.12	28641.42	31472.46	41494.04	27417.24	206858.67	247332.45	298886.41	251780.92	254028.48	167544.89	10544.95
cis-Aconitic acid	3389576	3791250.25	3365632.75	3448996	4188074.25	4201136.5	731959	1261230.38	3104326.75	2489524.5	3141996.25	2415493	8079.56
Ribitol	775132.5	756800.31	739921.56	823077.19	909271.19	892164.44	357382.62	444496.84	758936.69	611996.19	598110.31	544146.75	730.88
ADP	2442164.25	1629889.88	2057231.88	1863785	2220448.25	2672284.75	5747.08	24249.04	27174.97	28074.78	98659.47	73717.54	0
a-ketoglutarate	8141046	8264331.5	8059128	8866747	10818131	9755391	973580.5	1403654.5	3017828.75	2369075	6080649.5	4697214.5	4229.3
L-Alanine	1713078.62	1645055	1204285.38	1813255.12	1922868.62	1917126.62	699894	1046043.69	1713549.12	1438898.62	1443025.88	1197368.38	1245.06
Allantoin	4093263.75	3835035.25	4156193.75	4465036	4587568.5	4582377	2801756.75	3054958.25	4653497.5	3593259.75	3597424.25	3478135.25	192.65
Arabinonic acid isomer	193752.62	231761.69	203353.44	250986.02	294106.28	294818.91	56590.43	103849.25	206588.67	126639.69	164482.11	127393.59	1876.62
Ascorbic acid	766029.25	775774.06	756369.31	829837	964000.56	849924.69	28143.66	31195.24	61962.38	46368.82	75680.52	65638.34	3134.9
Aspartyl-Glycine	219801.12	209174.77	236168.39	226388.25	181501.25	182010.62	7708.99	13185.83	11915.43	17673.91	14922.79	17683.87	0
L-Aspartic acid	8219824	7072320	7943071.5	6427400	8359498.5	5907872.5	2156877	2084539	4055378.75	3473469.25	5107817.5	2890211	2210.63
Myristic acid	51582368	50231412	70102472	53560028	57322560	57209676	41956100	38324944	27932506	39901872	33223376	37938496	6719948
Palmitoleic acid	2685314.25	2893554	2254353.75	2910177	3315747.25	3296898.75	3223567.25	3817246.75	6619237.5	6005628	4958873.5	4403673.5	355022.59
7Z,10Z-Hexadecadienoic acid	20358.49	14430.15	22874.51	19641.36	40783.42	30273.05	59631.11	123690.27	132187.75	142062.81	153303.19	125581.41	744.63
10Z-Heptadecenoic acid	637716.31	637257.31	533203.38	597798.75	680982	679588.81	975189	934107.06	1223093.62	1441960.5	1175199.38	1059024.88	253225.55
Oleic acid	18426358	19122462	18598104	21236446	22361634	22177614	25087382	29055800	47169604	43553644	39489616	33211424	2082761.5
Linoleic acid	4147896.25	4533295.5	3740538	4777114.5	4659146.5	4389679.5	10300529	11965761	21960522	20272570	19134838	16106339	318533.25
gamma-Linolenic acid	364406.84	426286.97	353248.75	365551.16	387000.88	407517	882947.19	1122999.62	1855288.12	1726964.38	1204160.5	1090437.38	851.07
FA(19:1)	260015.17	241639.81	232182.62	252351.05	300108.88	292561.03	290011.59	287852.16	482907.5	391480.53	444847.66	379711.91	27985.01
Gadoleic acid	739779.25	707865.69	746145.56	804178.5	899707.5	969027.81	594040.62	664459.94	1106957.62	1004873.81	1335901.88	957980.31	39471.06
Eicosadienoic acid	415071.97	402772	367988.47	418773.62	472918.47	462491.72	732121.81	815212.25	1467865	1297137.12	2493744.75	1909996.38	1158.81
FA(20:3)	313394.66	306557.78	246697.44	307973.72	365246.47	400716.16	2959708	3381807.25	5941746.5	5232045	5651074.5	4798971	1800.05
Arachidonic acid	562201.06	619920.44	508903.34	559209	533285.31	658583.75	11794728	13532952	24232790	21390684	21125626	17844296	206153.44
Eicosapentaenoic acid	56739.86	75116.62	36836.8	76088.15	88848.12	48914.56	382441.84	488810.75	835649.5	771131.5	702596.5	578881.75	123798.62
Erucic acid	304656.38	298250.78	278114.59	316887.69	371744.66	377922.53	109446.31	127337.77	160009.55	148362.86	217642.58	198777.45	12929.93
Docosadienoate (22:2n6)	88928.44	84183.52	76363.2	93538.65	100734.85	99716.91	42804.32	46690.06	70313.85	68733.61	188025.42	146217.48	0
FA(22:3)	104274.38	95845.85	98297.35	118192.54	91690.35	122356.43	98568.98	118665.43	220333.38	168228.48	309626.09	289479.5	0
Adrenic acid	199138.19	222812.61	164162.73	193747.38	196353	209904.95	1492899.62	1607604.88	2919718	2549493.75	4105899.25	3423716.75	0
FA(22:5)	187629.89	225279.17	183998.45	186396.62	224053.33	230582.64	2170676	2389272.75	4224346	3794446.75	4402340	3769924.75	0
Cervonic acid	821118.69	900354.75	704584	770660.94	825505.25	951140.69	4842683.5	5681344.5	9993244	8926808	11147576	10144561	0
Lignoceric acid	84549.45	99727.84	95885.23	90427.02	87339.1	100681.77	277535.28	189353.67	165732.06	178808.17	229069.89	283475.12	44762.91
Nervonic acid	409477.22	451712.72	430760.34	466085.66	492721.34	461370.09	273477.16	232516.38	316674.78	306064.03	535621.19	534940.94	3942.94
FA(24:2)	116589.37	127473.45	129569.91	131345.06	147242.48	139784.48	47507.1	59987.98	75004.71	74078.1	198026.83	203294.8	0
Tetracosatetraenoic acid (24:4n-6)	190868.02	207001	178707.08	172118.55	225976.14	233921.44	103540.87	122093.81	215737.19	165472.55	404843.84	341283.41	0
CDP	662236.75	489894.34	622356.12	469875.59	489472.5	548682.5	437.94	5539.07	6915.3	4885.81	16881.43	8390.68	0
Cholesterol sulfate	424429.38	420545.41	446790.84	491807.84	392411.66	380578.88	395471.62	363665.97	403093.09	409831.59	524189.84	559719.19	320.86
Cinnamoylglycine	292316.53	333022.38	338838.97	314553.84	389880.75	307896.78	266645.22	348937.91	387417.12	391811.09	294131.97	286657.16	1195.42
Citraconic acid	1770783.62	2126914.5	1784191	1967898.38	2211507.75	2402986.75	423698.22	712556.19	1715230.38	1394702.88	1675207.38	1340269.38	6666.52
citrate	26186962	22802078	22202984	20447904	25558134	26476352	2413580.75	5449463.5	10301349	9030663	10915317	8112250.5	476088.12
Creatine	212634.62	223378.48	202661.58	222123.25	263115.5	255074.33	153865.55	176069.64	271541.75	244362.83	230994.2	185283.95	198.44
Creatinine	1317660.25	1176179.38	1177844.38	1225296.88	1543630	1371412.38	681024.69	824517.75	1360370.12	1169910.38	1120517.62	937001.75	2364.84
p-Cresol sulfate	5366531	5663406.5	5056235.5	5913869.5	6606186.5	7132668	3658845.75	4442446	7609134.5	6565740	5778818	4960960	657.76
Cyclic ADP-ribose	120835.93	152271.27	118618.34	103474.55	120338.25	157232.64	798.76	1405.71	367.51	1298.22	3217.05	3955.68	0
Cysteine-S-sulfate	130247.01	133865.33	108007.48	88656.21	179292.42	95548.55	64030.84	128423.52	197922.69	196578.58	195008.64	111039.59	201.54
Deoxyuridine	282439.25	294777.16	312102.34	353141.75	326362.03	323047.16	12695.71	13946.74	17664.47	17992.2	20764.26	16137.73	573.59
Docosyl 4-hydroxybenzoate isomer	160822.44	126063.47	154244.03	147778.09	143272.14	128118.13	36500.02	29211.41	45229.33	45244.29	59726.2	66345.38	340.1
Folic acid	125798.99	158065.89	114891.8	111735.04	171158.23	191953.61	7526.58	57456.11	100122.72	116441.49	110800.87	93317.66	0
D-Fructose	6196656	6543510.5	6136222.5	5999444.5	7831285.5	6921578.5	5448074	5991338.5	9612475	7900149.5	7480642.5	6345380	14114.34
Fructose 1,6-bisphosphate	3151165.25	2871862	2715642.5	2335272	2462637.25	2638655.25	29626.97	90227.73	113711.98	124410.12	183214.2	122325.62	0
Fumaric acid	10786836	11029673	11360277	12947659	12803500	11714085	573269.94	723214.06	1320662.88	1097449	1250772	1012766.94	5598.54
Guanosine diphosphate	462212.5	328777.5	415291.91	356220.5	352026.5	426391.91	539.81	6080.58	2176.21	5949.54	21615.46	12417.34	0
Gln-Glu isomer	167134.8	176414.3	163250.62	153658.19	226063.5	236406.39	49166.06	62249.86	134192.56	104302.05	58464.89	41467	796.72
D-Glucose	89162000	93534152	82596960	83227704	104725752	108453216	86419224	100420640	174284048	148294384	137237184	111624664	7333.71
Glu-Gly isomer	236878.25	195317.62	236161.17	227522.95	222087.86	191694.67	4330.56	4796.97	9510.78	6309.83	9029.57	6678.93	197.59
Glutaconic acid	1776292.5	2132508.25	1788888	1974499	2217676.75	2410465.75	423795.53	712635.69	1717705.62	1395367.88	1677051.5	1340848.62	6971.05
Glutamylaspartic acid isomer	43761.12	39466.74	41277.02	57774.27	55127.29	55990.19	1361.89	1743.55	4444.8	2560.46	6426.67	7565.44	0
D-glyceraldehyde-3-phosphate	575452.5	552218.19	452585.72	411635.5	505132.62	403653.91	4860.31	7407.59	13062.41	11041.34	29828.99	16506.31	0
Glyceric acid	679300.44	739217.75	600761.19	669008.44	856342.31	806866	355075.75	465261.97	843936.94	701546.19	711468.19	494236.47	50837.05
Glycerol 3-phosphate	403952	241729.62	394135.16	336568.72	427245.28	368583.62	47837.86	33938.43	66964.38	35156.57	119762.52	115878.91	709.39
Glycine	1968627	1585066.5	2111998.25	1956772.5	2089523.62	2119334.5	355829.16	411899.5	1091922	760462	782357.69	621059.69	1232.34
Glycolic acid	212113.19	168494.92	205703.23	210409.88	259102.25	231477.73	119298.96	112170.91	215362.38	176658.81	165713.31	141762.69	17692.52
Guaiacol sulfate	410623.59	439438.38	387622.16	413920.16	501739.5	536018	214551.42	321571.16	539991	486198.59	458477.47	389642.34	0
Glucose 6-phosphate	2484008.25	2298348	2223869	2001086	2037562	2193651.25	49990.36	92646.28	120793.28	113596.73	224327.8	150234.06	1094.25
Hydroxyisocaproic acid	136156.67	139166.36	174734.67	206408.62	133000.81	125333.62	69684.26	71487.94	68818.72	76169.49	76998.95	81176.55	27003.23
4-Hydroxyproline	4495578	3660574.75	3707594.25	4299851.5	4417075	5187878	1102522.88	1159936.5	2407613.75	1743835.38	1856466.38	1415426.12	822.27
Hypotaurine	772344	708981.25	747937.5	843902.19	790429.69	782270.19	12174.7	13123.6	17690.11	16927.85	66654.86	60180.74	0
Imidazolelactate isomer	140716.86	190819.75	239291.3	268197.09	191491.77	330237.09	47472.59	67399.61	81536.7	86615.62	32172.96	48892.7	371.49
Indole-3-carboxilic acid-O-sulphate	166723.42	160992.08	118870.55	152723.83	173620.5	208504.81	93588.94	122294.34	208794.81	177966.38	162903.09	161261.75	0
Indoxyl sulfate	213082.44	215586.38	209591.69	210532.83	247270.33	293603.47	117308.28	150259.27	307795.16	256355.55	237206.45	208765.44	343.47
myo-Inositol	8167176.5	11031603	9859428	10725632	11402724	12618243	5636612	6771193.5	11487239	9622659	9416515	7611828	15835.83
Lactic acid	405830432	417520544	400959648	404459360	479863776	491804192	65314156	77397848	147003792	122030984	127648680	95118272	199129.7
L-Homoserine	2325798.75	1536498.12	1758096.38	1965582.88	1968850	2403594.75	1780978.38	1158832.38	4011868.75	1810038.62	2913143.25	1761577.62	1143.58
LysoPI(16:0/0:0)	469239.75	418950.88	494612.75	516692.28	542205.19	583043.56	2187.59	3263.57	2083.42	891.16	6903.97	5736.54	215.37
LysoPI(0:0/18:0)	690561.62	730087	697622.5	772075.75	766312.06	793225.94	15265.61	15483.09	14070.13	12217.58	33286.77	41949.74	228.57
LysoPI(18:1(9Z)/0:0)	233766.58	232974.11	213220.69	279088.84	268956.47	263924.72	1938.36	1107.51	0	1267.02	2716.89	7324.12	226.9
lysoPS(22:0)	176188.88	191892.45	172503.58	147492.84	175665.61	232306.8	214780.8	201357.48	277760.09	242134	191070.44	192149.64	0
Malic acid	78899048	85784328	87628056	99508296	99325016	99720488	1628519.12	2853378	6194997.5	5304280.5	6649916.5	4618166.5	32615.1
Malonic acid	1866727.5	1980828.62	1623522	2041684.38	2095028	1960342.12	390007.16	473294.16	501176.66	437617.91	462824	335556.53	294543.62
Methyl beta-glucuronide isomer	117020.72	100346.15	98233.76	104859.78	159681.11	92220.3	86628.7	108046.52	169257.17	144195.36	136122.44	100282.04	2631.51
Methyl farnesoate isomer	7236.83	22477.61	10948.14	12423.5	12699.77	15404.41	39704.82	48372.31	122398.13	91278.03	280903.06	232404.83	12183.94
Methylmalonic acid	42108204	45390132	40851492	45442000	50302112	50396580	18718734	23117758	38609608	32878912	33375400	25593114	357550.5
Myristoleic acid	222975.75	235233.81	212207.55	198909.5	220360.14	256512.5	241330	306339.22	481336.41	448228.88	402845.66	361733.22	12887.99
N-acetyl-asp isomer	639082.62	1721054.88	1998653.38	2344048	1668237.38	3820504	218265.92	328736.5	885949.69	826348.06	1000838.19	1385599.25	1783.73
N-Acetylasparagine	1792525.88	3613242.25	3964462.75	4476860	3322649.25	6767992.5	1329973.5	1867945.38	2497458.75	2636678.25	956759.31	1365629.38	1146.08
N-Acetylglutamine	301819.38	220912.69	243309.8	276623.03	236648.58	201521.95	6984.17	8870.14	10402.77	8158	9825.25	7858.51	989.74
N-Acetyl-L-alanine	1393171.5	1238526.62	1623868	1664357.62	1350052.38	1439355.5	52579.81	50689.39	111081.53	91881.05	96069.07	84551	2682.93
N-Acetyl-L-methionine	696163.75	597360.31	940901.06	916086.31	521842.47	459908.59	5074.84	4028.72	1249.37	1421.15	4625.05	7005.08	0
N-Acetylthreonine	812480.5	524094	799302.75	927106.94	837025.31	706532.06	51068.84	63941.25	179304.75	102007.63	105873.38	105530.16	653.24
N-Acetylvaline/2-Methylbutyrlglycine/Isovalerylglycine	68409.28	141691.48	189708.2	189403.83	122244.7	277169.5	92180.46	120395.54	154547.05	194274.17	170056.86	254439.33	2154.14
Ureidosuccinic acid	2040098.62	2140786.25	2822210.25	3281613	1935985.38	2000686.62	2733.59	5004.35	1325.05	1646.85	8438.49	5175.85	234.21
N-Formyl-L-aspartate	38715.96	111873.63	123076.16	152828.66	108675.54	254368.31	5763.18	9124.04	27151.94	27108.07	27229.33	40145.75	158.27
N-Formyl-L-methionine	90383.02	151470.75	193979.81	214608.2	105746.55	214539.5	258063.77	164425.14	98198.28	124581.44	116948.01	331952.41	0
N-Gluconyl ethanolamine isomer	238703.7	288636.62	196006.98	254257.98	276814.69	334722.66	152742.95	233067.89	398649.66	353030.91	359665.66	283457.62	3000.38
Propionylglycine	4485742.5	3643689	3696613	4274511.5	4398634.5	5165737.5	1099826	1157772.88	2402781.25	1735542.88	1840921.88	1408868.62	845.84
octulose-8-phosphate	191417.17	169445.94	196189.05	183290.05	174134.17	179502.83	811.16	2762.91	2742.06	2141.64	7503.93	5513.13	0
Orotic acid	387310.47	527033.44	780887.31	845538.69	703748	532844.94	9154.58	10726.02	15108.8	13312.32	8865.68	18504.23	1423.89
O-Succinyl-L-homoserine isomer	853885	825283.25	878413.69	913686.75	1019946.5	882960.31	13098.88	14330.4	30808.83	18047.23	33403.07	26136.77	812.9
Oxalic acid	424951.28	190173.11	94129.87	94578.3	115057.35	136619.41	543106.62	639150.5	799328.19	685478.31	523184.59	376976.66	80380.05
Pantothenic acid	14970667	13287584	14697540	14817603	15436919	15645104	3617803	4311638.5	9195569	6552982.5	6271331.5	5766216	0
PG(16:1(9Z)/16:0)	189860.06	214474.52	175711.92	223466.08	153333.83	146496.33	1304.92	3264.6	0	2936.37	21059.33	7859.68	0
PG(18:1(11Z)/16:0)	1431991	1426999	1569211.62	1583032.5	1067051.12	1009950	438055.53	354589.25	220684.36	306817.97	484737.97	572189.56	0
PG(18:1(11Z)/18:2(9Z,12Z))	84424.51	64815.3	67710.18	82201.57	33720.64	53993.75	188228.44	160358.88	133808.94	164122.52	258690.86	291196.91	0
PG(18:2(9Z,12Z)/18:2(9Z,12Z))	241761.12	250565.77	304779.44	236197.61	186992.25	170542.33	412058.09	327832.59	292252	324072.72	521136.78	612849.69	0
PG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z))	30836.22	21190.86	35875	26299.77	9132.46	24308.19	106047.65	94197.79	88942.66	98795.13	100355.65	134585.8	0
Phenol sulphate	1324695.88	1341319.88	1236551.38	1448997.5	1648817.38	1765042.38	889686	1056401.75	1756026	1531576.88	1413751.62	1190608.88	273.94
2-Phenylpropionate	392075.62	441641.41	498696.12	409657.59	396740.84	456065.59	565583.56	521518.03	425922.66	458178.88	443392.16	659124.44	218672.45
Phosphate	36820556	32848762	30073390	30785992	38739832	41341364	12416243	20022654	50199340	40063516	38985204	26019746	3206155.75
Phosphoenolpyruvic acid	160338.3	123446.84	123999.24	101973.05	169241.42	122377.91	384.44	893.82	1092.36	1096.03	9543.62	5103.41	0
Proline	6200296	6048312	6286686.5	6842849.5	6775430.5	7285155.5	1651914.38	2049730.12	3594005.25	3059369.25	3059432.75	2534036.75	822.36
Pro-Ser isomer	95899.59	96663.84	103250.91	102079.16	103712.88	83227.48	1153.39	2559.24	7283.42	4212.53	5103.84	3342.02	278.08
PS(18:0/18:0)	174197.45	149951.69	155672.06	167676.61	183461.83	161584.89	18271.96	16701.28	20325.46	14982.8	23457.16	17091.29	0
Pseudouridine	746801.25	728466.69	718008.06	793818.31	837685.5	890497.81	339045.81	413157.62	688201.81	576521.94	585707.44	509347.38	0
Pyrocatechol sulfate	994408.94	1118301.88	967371.69	1068574.62	1288886.62	1431841.38	603580.62	787245.06	1305473	1192872	1113813.38	983932.44	1048.37
Pyroglutamic acid	49181584	50254244	57985712	61723636	61486348	70243200	30875664	36386548	63454684	59136396	49459892	48731252	9950.12
Pyruvic acid	18644678	16209480	20061174	14609091	18286582	13751505	3478257.25	3403725.25	3481266.75	3342640.75	17701008	18667574	102169.85
ribose-5-phosphate	311777.41	257974.86	237505.88	206887.08	268041.44	244720.23	7975.25	16910.41	33846.11	25777.53	39619.33	29074.13	230.76
S-3-oxodecanoyl cysteamine	1072887.25	1445871.5	1385917.62	1304921.5	1090977.38	1792546.12	37169.54	52003.92	38274.22	67034.9	157217.38	199405.5	0
D-Sedoheptulose 7-phosphate	576793.19	495475.88	507779.38	467484.62	528966.44	486420.75	10610.45	19988.51	31528.99	23596.65	49346.81	35575.04	0
Serine	2604454.75	2546259	2198425.25	2568905.75	2766769.25	3086768	2174692.75	2380094.75	3657355	3006822.75	2811063.25	2535029	1642.54
Glycerophosphoinositol	2272125	2226037.75	2078566.62	2270252.25	2497857.25	3125557.25	23078.86	25186.08	41878.68	30665.99	61018.18	58673.92	0
Sorbitol	13384153	14206904	13065200	13835851	15783820	16678336	6184889.5	7664105.5	13551349	11296939	10666264	8831553	85525.71
Succinic acid	42112248	45398208	40856476	45447036	50308956	50406004	18719926	23119290	38612728	32881944	33379168	25595606	357957.59
Sulfate	19548786	24011082	22418600	22131166	28412464	27260998	16181556	19747130	31863760	28341728	29184998	25037386	189930.55
Taurodeoxycholic acid	1382363.62	1625422.88	1426306.62	1369535.12	1509318	1849910.38	1589848.88	1449192.5	2013377.62	1629920.5	1589496.62	1724864.62	0
Taurodeoxycholic acid isomer	1403169.62	1189811.5	1185785.5	1009758.69	1335290	1187512.88	1164782.62	1154482.12	1546887	1316601.38	1394640	1216719.88	0
Lithocholyltaurine	629604.75	579367.12	527797.25	602581.75	635514.69	744936	416835.47	449815.41	658993.06	661271.44	688500.44	581932.31	0
L-Threonine	2332698.25	1537998.5	1758757.5	1967330.62	1970117.38	2455520	1781341.5	1159135.88	4029571.25	1810740	2914034.25	1764200.38	1406.06
Thymidine	353209.12	366611.78	385856.34	426650.28	370630.25	366490.25	30595	37542.9	55861.7	49599.07	83017.99	66918.05	158.22
trans-Cinnamate	522503.41	534804.44	468814.91	496943.62	610813.56	596925.56	431980.97	536770.56	999435.81	838807.69	771765.19	584213.44	274.88
Uridine 5'-diphosphate	1605311.12	1292223.5	1556758.62	1449997.12	1527027.12	1570879.38	724.88	8072.14	7631.98	12070.36	32441.33	22681.67	0
Uridine diphosphate glucose	2239467	2660501.25	2491184.75	2188063.25	2627392.25	2873509.25	14313.4	18655.38	15366.91	18713.76	55139	80124.43	0
Uridine diphosphate glucuronic acid	80814.09	124914.22	93501.01	86206.41	100559.05	93557.04	0	345.04	303.62	432.27	3554.3	3548.59	0
Uracil	18266.64	14254.44	22319.18	25062.87	29725.95	24186.66	147087.52	178728.3	297633.88	225966.8	208288.33	219683.8	816.29
Uridine	71254.65	60797.34	72760.01	91465.77	105420.01	102445.88	456254.16	534587.56	958552.06	776066.5	670429.81	719714.94	267.12
Uridine triphosphate	6476074	5128600	6398012	5219407.5	5522860.5	5557725	2945.13	39420.31	17662.95	32084.12	107581.62	75546.17	0
L-Valine	2725896	3079798.75	2630296.25	2845215	3398771	3764528	2246118.75	2735274.75	5528615.5	4486451.5	4200972.5	3303393.75	1354.26
Xanthine	2893821	2389780.75	2662870.25	2913738.25	3317921.25	2818634.25	1549642	2031527.38	3476072.75	2590451.25	2722840.75	2552932.5	252.54
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention time	quantified m/z	PubChem	KEGG
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate	2.467	263.022919	4183	NA
11(R)-HETE isomer	2.49	319.227661	NA	NA
1-Oxo-14_17_20_23-tetraoxa-2-thiapentacosan-25-oic acid isomer	1.971	421.226349	NA	NA
2-dehydrogluconate	13.008	193.035248	NA	NA
2-Hydroxybutyric acid	7.134	103.040001	440864	C05984
2-Hydroxyvaleric acid	4.151	117.055702	98009	NA
2-keto-isocaproate	2.529	129.055695	NA	NA
2-keto-isovalerate	2.662	115.040039	NA	NA
2-O-Methylascorbic acid	8.347	189.040375	54726398	NA
3-(2-(4-Nitrobenzoyl)hydrazinyl)propane-1-sulfonic acid isomer 2	12.92	302.045227	NA	NA
3_4-Dihydroxyhydrocinnamic acid	7.038	181.050507	NA	NA
(S)-3-Hydroxyisobutyric acid	8.354	103.040031	440873	C06001
3-Methylcrotonylglycine	2.225	156.066559	169485	NA
3-Phosphoglyceric acid	13.867	184.985565	724	C00597
4-Acetylbutyrate isomer	2.529	129.055695	NA	NA
4-Methyleneglutamic acid isomer	10.421	158.045822	NA	NA
Isocaproic acid	2.928	115.076454	12587	NA
4-Pyridoxic acid	2.415	182.045792	6723	C00847
5,6-Dihydrouridine	7.622	245.07782	94312	NA
5-Keto-D-gluconate	10.25	193.035217	157	C00558
6-Phosphogluconic acid	13.896	275.017426	91493	C00345
acetoacetate	4.059	101.0243	6971017	NA
cis-Aconitic acid	13.405	173.009125	643757	C00417
Ribitol	9.796	151.061172	NA	C00474
ADP	13.802	426.021973	6022	C00008
a-ketoglutarate	10.947	145.014252	51	C00026
L-Alanine	13.07	88.040398	5950	C00041
Allantoin	7.884	157.036728	204	C02350
Arabinonic acid isomer	11.554	165.040375	NA	NA
Ascorbic acid	11.014	175.024719	54670067	C00072
Aspartyl-Glycine	13.432	189.05159	302429	NA
L-Aspartic acid	13.501	132.030289	5960	C00049
Myristic acid	2.459	227.201584	11005	C06424
Palmitoleic acid	2.429	253.217529	445638	C08362
7Z,10Z-Hexadecadienoic acid	2.413	251.201569	13932172	NA
10Z-Heptadecenoic acid	2.409	267.232941	5312435	NA
Oleic acid	2.382	281.24881	445639	C00712
Linoleic acid	2.401	279.233093	5280450	C01595
gamma-Linolenic acid	2.429	277.217407	5280933	C06426
FA(19:1)	2.365	295.264313	NA	NA
Gadoleic acid	2.346	309.28006	5282767	NA
Eicosadienoic acid	2.361	307.264374	6439848	C16525
FA(20:3)	2.39	305.248688	NA	NA
Arachidonic acid	2.364	303.233093	444899	C00219
Eicosapentaenoic acid	2.424	301.217285	446284	C06428
Erucic acid	2.328	337.31134	5281116	C08316
Docosadienoate (22:2n6)	2.34	335.295807	5312554	C16533
FA(22:3)	2.338	333.279938	NA	NA
Adrenic acid	2.341	331.264435	5497181	C16527
FA(22:5)	2.356	329.248688	NA	NA
Cervonic acid	2.317	327.233093	445580	C06429
Lignoceric acid	2.294	367.35788	11197	C08320
Nervonic acid	2.304	365.342255	5281120	C08323
FA(24:2)	2.314	363.326569	NA	NA
Tetracosatetraenoic acid (24:4n-6)	2.318	359.295258	52921800	NA
CDP	13.832	402.010651	6132	C00112
Cholesterol sulfate	1.972	465.304321	65076	C18043
Cinnamoylglycine	4.139	204.066467	709625	NA
Citraconic acid	13.351	129.019455	643798	C02226
citrate	13.788	191.019745	311	C00158
Creatine	13.077	130.06218	586	C00300
Creatinine	7.569	112.051666	588	C00791
p-Cresol sulfate	2.051	187.007065	4615423	NA
Cyclic ADP-ribose	13.628	540.053528	22062770	NA
Cysteine-S-sulfate	10.456	199.969177	115015	C05824
Deoxyuridine	5.897	227.067291	13712	C00526
Docosyl 4-hydroxybenzoate isomer	2.439	445.368469	NA	NA
Folic acid	13.204	440.132202	6037	C00504
D-Fructose	10.661	179.056122	439709	C00095
Fructose 1,6-bisphosphate	13.814	338.988434	10267	C00354
Fumaric acid	11.257	115.003731	444972	C00122
Guanosine diphosphate	13.871	442.016937	8977	C00035
Gln-Glu isomer	13.522	274.104492	NA	NA
D-Glucose	11.748	179.056046	5793	C00031
Glu-Gly isomer	10.499	203.067322	NA	NA
Glutaconic acid	13.351	129.019455	5280498	C02214
Glutamylaspartic acid isomer	13.494	261.072784	NA	NA
D-glyceraldehyde-3-phosphate	13.517	168.990677	NA	NA
Glyceric acid	10.469	105.019287	439194	C00258
Glycerol 3-phosphate	13.648	171.006332	439162	C00093
Glycine	13.435	74.024757	750	C00037
Glycolic acid	8.789	75.008728	757	C03547
Guaiacol sulfate	2.033	203.001938	NA	NA
Glucose 6-phosphate	13.813	259.022339	5958	C00092
Hydroxyisocaproic acid	4.141	131.071304	83697	NA
4-Hydroxyproline	13.037	130.051117	5810	C01157
Hypotaurine	12.863	108.012413	107812	C00519
Imidazolelactate isomer	10.471	155.046173	NA	NA
Indole-3-carboxilic acid-O-sulphate	2.144	239.997238	124202109	NA
Indoxyl sulfate	2.087	212.002258	10258	NA
myo-Inositol	13.922	179.056061	NA	C00137
Lactic acid	8.299	89.024361	107689	C00186
L-Homoserine	13.059	118.051018	12647	C00263
LysoPI(16:0/0:0)	7.051	571.289185	NA	NA
LysoPI(0:0/18:0)	7.017	599.320312	NA	NA
LysoPI(18:1(9Z)/0:0)	6.985	597.304932	NA	NA
lysoPS(22:0)	2.954	580.362122	NA	NA
Malic acid	12.969	133.014282	222656	C00149
Malonic acid	12.462	103.003654	867	C00383
Methyl beta-glucuronide isomer	7.651	207.050888	NA	NA
Methyl farnesoate isomer	2.441	249.186279	NA	NA
Methylmalonic acid	12.133	117.019402	487	C02170
Myristoleic acid	2.472	225.185898	5281119	C08322
N-acetyl-asp isomer	12.214	174.040756	NA	NA
N-Acetylasparagine	10.491	173.056717	99715	NA
N-Acetylglutamine	10.492	187.072372	182230	NA
N-Acetyl-L-alanine	8.359	130.05101	88064	NA
N-Acetyl-L-methionine	7.07	190.054337	448580	C02712
N-Acetylthreonine	8.597	160.061462	152204	NA
N-Acetylvaline/2-Methylbutyrlglycine/Isovalerylglycine	7.034	158.082184	NA	NA
Ureidosuccinic acid	13.224	175.036041	93072	C00438
N-Formyl-L-aspartate	12.647	160.024979	88052	C01044
N-Formyl-L-methionine	7.06	176.038589	439750	C03145
N-Gluconyl ethanolamine isomer	12.078	238.093109	NA	NA
Propionylglycine	13.037	130.051117	98681	NA
octulose-8-phosphate	13.804	319.043671	NA	NA
Orotic acid	8.326	155.009796	967	C00295
O-Succinyl-L-homoserine isomer	11.486	218.066803	NA	NA
Oxalic acid	13.301	88.988266	971	C00209
Pantothenic acid	8.365	218.103348	6613	C00864
PG(16:1(9Z)/16:0)	2.34	719.487549	52926472	NA
PG(18:1(11Z)/16:0)	2.342	747.518616	53480614	NA
PG(18:1(11Z)/18:2(9Z,12Z))	2.346	771.519043	53480619	NA
PG(18:2(9Z,12Z)/18:2(9Z,12Z))	2.335	769.50293	52927219	NA
PG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z))	2.348	795.518616	131823248	NA
Phenol sulphate	2.04	172.991318	74426	C02180
2-Phenylpropionate	2.765	149.060776	10296	NA
Phosphate	13.921	96.969597	1004	C00009
Phosphoenolpyruvic acid	13.771	166.975021	1005	C00074
Proline	11.963	114.056122	145742	C00148
Pro-Ser isomer	8.494	201.087982	NA	NA
PS(18:0/18:0)	3.002	790.560852	9547096	NA
Pseudouridine	9.32	243.06221	15047	C02067
Pyrocatechol sulfate	2.048	188.986298	3083879	NA
Pyroglutamic acid	8.892	128.03537	7405	C01879
Pyruvic acid	4.125	87.008751	1060	C00022
ribose-5-phosphate	13.812	229.011658	NA	NA
S-3-oxodecanoyl cysteamine	2.515	244.13739	124202115	NA
D-Sedoheptulose 7-phosphate	13.77	289.03299	92042786	C05382
Serine	13.523	104.035294	5951	C00065
Glycerophosphoinositol	13.652	333.059296	NA	C01225
Sorbitol	11.697	181.071625	5780	C00794
Succinic acid	12.133	117.019402	1110	C00042
Sulfate	13.328	96.960098	1117	C00059
Taurodeoxycholic acid	2.715	498.289459	2733768	C05463
Taurodeoxycholic acid isomer	4.125	498.28952	NA	NA
Lithocholyltaurine	2.416	482.294434	439763	C02592
L-Threonine	13.059	118.051025	6288	C00188
Thymidine	5.143	241.082947	5789	C00214
trans-Cinnamate	8.739	147.045166	3713	C00423
Uridine 5'-diphosphate	13.811	402.994629	6031	C00015
Uridine diphosphate glucose	13.435	565.047791	8629	C00029
Uridine diphosphate glucuronic acid	13.632	579.026917	17473	C00167
Uracil	7.451	111.020004	1174	C00106
Uridine	7.417	243.062073	6029	C00299
Uridine triphosphate	13.818	482.961182	6133	C00075
L-Valine	11.007	116.071747	6287	C00183
Xanthine	8.61	151.026184	1188	C00385
METABOLITES_END
#END