#METABOLOMICS WORKBENCH spinelli_lab_20251112_114008 DATATRACK_ID:6669 STUDY_ID:ST004391 ANALYSIS_ID:AN007338 PROJECT_ID:PR002783
VERSION             	1
CREATED_ON             	November 20, 2025, 4:39 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolic Reprogramming during Human Neuron Differentiation Indicates
PR:PROJECT_TITLE                 	Glutaminase as a Key Determinant in Fragile X Syndrome
PR:PROJECT_SUMMARY               	Metabolic homeostasis gone awry is a contributor to, if not an underlying cause
PR:PROJECT_SUMMARY               	of, several neurologic disorders. Fragile X syndrome (FXS) is a
PR:PROJECT_SUMMARY               	neurodevelopmental disorder caused by a trinucleotide repeat expansion in FMR1
PR:PROJECT_SUMMARY               	and consequent loss of the encoded protein FMRP, which results in downstream
PR:PROJECT_SUMMARY               	molecular, neurologic, and mitochondrial deficits that are linked to cognitive
PR:PROJECT_SUMMARY               	impairment. In human postmortem brain, many metabolites and solute carrier
PR:PROJECT_SUMMARY               	proteins are coordinately dysregulated, which also occurs during differentiation
PR:PROJECT_SUMMARY               	of human iPSCs into excitatory neurons. Metabolic tracing in FXS neurons
PR:PROJECT_SUMMARY               	demonstrates a dearth of glutamine deamidation to glutamate, which reduces
PR:PROJECT_SUMMARY               	anaplerosis into the TCA cycle, potentially hindering bioenergetic and
PR:PROJECT_SUMMARY               	biosynthetic functions of mitochondria. Mechanistically, aberrant expression of
PR:PROJECT_SUMMARY               	glutaminase isoforms in FXS is responsible for reduced glutaminolysis, thereby
PR:PROJECT_SUMMARY               	altering glutamate levels which may contribute to FXS.
PR:INSTITUTE                     	UMass Chan Medical School
PR:LAST_NAME                     	UMass Chan
PR:FIRST_NAME                    	Richter Lab
PR:ADDRESS                       	55 Lake Avenue North, Worcester, Massachusetts, 01605, USA
PR:EMAIL                         	spinellilab@gmail.com
PR:PHONE                         	(508) 856-8989 ext. 68148
#STUDY
ST:STUDY_TITLE                   	Metabolic changes in human cerebellum between Fragile X Syndrome (FXS) and
ST:STUDY_TITLE                   	Typically Developed (TD) patients.
ST:STUDY_SUMMARY                 	Polar metabolites profiling in human FXS cerebellum compared to TD.
ST:INSTITUTE                     	UMass Chan Medical School
ST:LAST_NAME                     	UMass Chan
ST:FIRST_NAME                    	Spinelli Lab
ST:ADDRESS                       	55 Lake Avenue North, Worcester, Massachusetts, 01605, USA
ST:EMAIL                         	spinellilab@gmail.com
ST:PHONE                         	(508) 856-8989 ext. 68148
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Male
#FACTORS
#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           	-	TD01	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_FXS01.raw
SUBJECT_SAMPLE_FACTORS           	-	TD02	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_FXS02.raw
SUBJECT_SAMPLE_FACTORS           	-	TD03	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_FXS03.raw
SUBJECT_SAMPLE_FACTORS           	-	TD04	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_FXS04.raw
SUBJECT_SAMPLE_FACTORS           	-	TD05	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_FXS05.raw
SUBJECT_SAMPLE_FACTORS           	-	TD06	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_FXS06.raw
SUBJECT_SAMPLE_FACTORS           	-	FX01	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_TD01.raw
SUBJECT_SAMPLE_FACTORS           	-	FX02	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_TD02.raw
SUBJECT_SAMPLE_FACTORS           	-	FX03	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_TD03.raw
SUBJECT_SAMPLE_FACTORS           	-	FX04	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_TD04.raw
SUBJECT_SAMPLE_FACTORS           	-	FX05	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_TD05.raw
SUBJECT_SAMPLE_FACTORS           	-	FX06	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_TD06.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Frozen post-mortem cerebellum tissues were obtained from University of
CO:COLLECTION_SUMMARY            	California, Davis Brain Repository for Typically Developing (TD) males and
CO:COLLECTION_SUMMARY            	age-matched FXS males (n=6 each genotype).
CO:SAMPLE_TYPE                   	Brain Cerebellum
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment to collected human tissue.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The post-mortem brain cerebellum tissues were powdered under liquid nitrogen and
SP:SAMPLEPREP_SUMMARY            	samples were normalized based on tissue weight. The metabolites were extracted
SP:SAMPLEPREP_SUMMARY            	using 80% methanol. The extracts were spun down and the supernatant was vacuum
SP:SAMPLEPREP_SUMMARY            	dried before resuspending in LC/MS grade water.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Merck SeQuant ZIC-HILIC (150 x 2.1mm,5um)
CH:SOLVENT_A                     	100% water; 0.1% ammonium hydroxide; 20mM ammonium carbonate
CH:SOLVENT_B                     	100% acetonitrile
CH:FLOW_GRADIENT                 	20 min, 80% - 20% B; 0.5 min, 20% - 80% B; 7.5min, 80% B
CH:FLOW_RATE                     	0.15ml/min
CH:COLUMN_TEMPERATURE            	25
#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                   	The mass spectrometer had the spray voltage set to 4.0 kV, heated capillary to
MS:MS_COMMENTS                   	350°C, and the HESI probe at 30 °C. The sheath gas flow was set at 10 units,
MS:MS_COMMENTS                   	auxiliary gas at 1 units, and sweep gas flow at 1 unit. An additional scan
MS:MS_COMMENTS                   	between 220-700 m/z was used to enhance nucleotide detection in the negative
MS:MS_COMMENTS                   	mode as well with the maximum injection time set to 80 msec. Data acquired by
MS:MS_COMMENTS                   	Thermo Fisher's Xcalibur software and analyzed by their Tracefinder software.
MS:MS_COMMENTS                   	The raw files provided contain data from both positive and negative ion mode.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak area
MS_METABOLITE_DATA_START
Samples	TD01	TD02	TD03	TD04	TD05	TD06	FX01	FX02	FX03	FX04	FX05	FX06
Factors	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	Sample source:Homo Sapien Male Cerebellum | Genotype:TD
10-Hydroxydecanoic acid	2914769	12100966	5006870	2887022	695503.3	601974.1	388695.2	0	1269197	2455886	2014706	4276610
2-Deoxy-glucose	1421714	778195.9	1417257	888240.7	913340.4	1062969	0	1131245	0	0	498101	529590.9
2-Methylglutaric acid	99231407	141000000	64357355	56041698	97900388	81265352	33357548	147000000	43938787	33487753	129000000	77531978
3-(2-Hydroxyphenyl)propanoic acid	951328.3	979432.6	462440.3	1044375	1123434	133472.2	878803.9	241981.6	1087918	51528.8	1098412	1295284
3-Hydroxybenzaldehyde	2594338	3302913	3295667	1932067	1939306	2693799	1509462	2220439	2105441	1747093	2329259	1906743
3-Hydroxymethylglutaric acid	6159559	6668707	9173499	4500557	11801832	4015332	1041459	7967958	2038542	1486627	2720231	1651940
3-Methoxytyrosine	902410.8	1268293	1017881	456256.6	746859.9	553208.7	0	1464175	0	366232.1	288786.4	447400.1
3E-Methylglutaconic acid	1407053	1507803	0	671462.8	2688456	1131946	0	1316886	0	0	1816911	1141171
P-Aminobenzoic acid	7214969	6316040	8388747	3149011	5792257	2955625	1155974	3069077	1960883	1784683	3316602	1762118
Vanylglycol	1397310	2103225	2396513	3394302	0	3589154	2302653	2834445	2181528	3662752	2625633	3864091
Imidazoleacetic acid	10714100	23713515	15368091	6068917	5340259	4304979	1405203	18412632	1947523	3659032	2744052	5051966
4-Pyridoxic acid	359371.6	530309.5	838245.5	241564.2	385479.4	208407.8	137615.1	283570.2	0	387373.8	151877.8	138925.2
ADP	2443726	1835248	2808810	928642.2	1858613	1850876	794714.5	2217381	300383.4	494732.7	2085134	1175822
ADP-ribose	441536.5	839357.2	650140.4	319965.3	350648	1552409	228083.6	3502088	83943.16	238717.5	846698.8	1339300
ATP	2483019	854759.5	932374.8	668097.8	518909.2	368161.9	144581.4	563025.9	13721.4	82680.34	435245.9	178430.7
AMP	1402207	5338213	8284386	1462193	2986752	4797580	1573497	13595789	156973.1	1027792	5529586	6250771
Allose	589085.1	3239966	2077542	0	0	0	0	1941470	0	0	0	0
Azelaic acid	0	0	1066775	4037165	0	0	0	2579054	0	0	0	1472982
Vitamin C	113000000	99329573	115000000	56759598	144000000	67459044	28990623	154000000	20962135	28766669	110000000	62934068
Aspartic acid	91202036	101000000	116000000	73672415	100000000	26799072	11043975	35179497	11513670	18730052	27230260	15674372
sn-Glycero-2-phosphate	5662708	11831591	9176256	2928123	4250208	5841998	1122272	24955025	3413699	2816010	7605722	10549198
NADH	738229.6	1308998	3307146	328722.2	700216.4	1118792	134956.9	1273094	66765.3	187509	1630850	748021.6
Butyric acid	1633796	1142362	0	1029993	2079410	829242.9	0	2004272	415170.9	566070.8	1824565	1056927
CDP-Ethanolamine	1187743	1523205	1524492	400061.4	587050.4	1027579	375149.3	2796851	345251	315234.4	960130.2	1091333
Cellobiose	2237477	1987853	1660918	1923105	1055216	1235365	1628579	1841589	1324819	1331205	1342087	1750447
Citramalic acid	16637339	19435851	25370623	13159947	15042930	7040044	4297840	12557718	5753235	6382907	8461548	6430556
Ribose 5-phosphate	1483404	3964199	3284567	882438.5	1187073	781066.8	0	3220636	480333.2	483333.1	555043.6	806206.6
beta-D-sedoheptulose	594498.3	1528042	1742394	740801.7	890763.2	551367.9	0	1124896	147824.1	218366.2	425609.3	398982.7
Ethylmalonic acid	5267476	12236970	9309938	6025640	5121746	2916858	963292.9	3280573	1812099	1940234	2580032	1696028
Fructose 6-phosphate	2354548	5924210	6468408	2768985	3482321	3203927	584956	6631773	2661268	1535462	2878657	2585868
Fumaric acid	5761860	3078557	13266151	13404422	11479884	6061587	2972559	3684710	2918539	2710656	7215582	3309459
Galactitol	29444742	45819440	27039250	14961615	13764817	16529379	2693169	31078348	6288809	7246070	6720977	20238607
Galactose	71946518	97899942	105000000	38161772	57725151	33909633	20672308	60508688	29592169	27865994	34950097	35457549
gamma-Aminobutyric acid	20126996	21283821	27901082	13606623	16772590	7590907	3935955	14165014	5479672	5748019	9411579	7304198
Gluconic acid	16402819	17651495	18347569	12604315	10669688	12523102	6151050	19996288	6168384	6180659	5915934	9754111
Glucosamine 6-phosphate	2659995	4490295	4198469	1144189	2552128	1746505	269373.2	2311903	387340.3	543100.4	1348798	1067581
Glucose 1-phosphate	2354548	5924210	6468408	2768985	3482321	3203927	584956	6631773	2661268	1535462	2878657	2585868
Glutamic acid	281000000	316000000	434000000	215000000	249000000	114000000	56843604	222000000	78262764	90822603	145000000	110000000
Glutaric acid	5780270	12145567	9262243	6025640	5121746	3185290	963292.9	3241583	1812099	1954831	2580032	1696028
Glyceric acid	1469870	3411383	3048031	1167795	1113235	788827.5	405081.3	2051876	1057167	559179.1	589189.9	867395.5
Glycerol	10828008	12006119	17546396	7623295	9938644	5292630	1592838	7037646	2752340	2297672	5076103	3746902
sn-Glycero-3-phosphate	6210785	11304946	9001919	2978726	3859538	6039429	1324181	25707992	2736816	2790608	7563530	10377351
Guanosine	2995585	2190977	1169631	725045	561310.8	3288464	1413061	7508177	463335.4	542736.2	1531556	2488299
GDP	1227116	1176275	944018.6	475242.7	695119.9	763622.8	482150.9	933428.8	189978.4	208133.3	736911	477436.7
GDP-mannose	129519.9	656772.5	495798	58497.4	49007.7	422906.7	69308.46	825341.4	99447.07	79212.18	260039.2	368502.9
GMP	2077648	2183464	2254560	529969.5	925447.7	2232106	932921.4	5952273	41754.7	325107.8	2273933	2060968
GTP	307045.8	119063.9	85605.38	79717.21	58785.48	57196.1	30733.74	41216.49	6808.641	0	44022.14	24950.69
Homovanillic acid	1928112	1993976	5911594	1727103	1955343	645218	915754.3	1654357	1077768	596566.5	1331904	1160979
Hydroxyphenyllactic acid	1928112	1993976	5911594	1727103	1955343	645218	915754.3	1654357	1077768	596566.5	1331904	1160979
Indoxyl sulfate	0	2962121	0	0	0	0	0	1060924	0	0	0	689499.5
IMP	734891.3	411118.1	934446	192598.3	289657.4	278391.7	0	1321653	0	0	358397.5	329834.4
Lactate	507000000	756000000	843000000	381000000	510000000	360000000	65229518	573000000	142000000	177000000	349000000	294000000
Lactose	2508487	2392087	1859150	1971075	1452984	1273547	1739187	2559752	1634111	1313494	1844005	1611054
Malic acid	79431194	46007770	196000000	187000000	157000000	76130634	24200071	47349854	24913120	20237923	90708708	33165092
Malonic acid	845034	346505.6	688795.9	305282	401062.4	241573.8	219072.6	282965.4	115122.4	207837.1	167654.2	133811
Maltose	3340783	4534106	4023368	2727114	3376922	3062194	2440125	2233678	2119203	2248836	3013747	2261487
Mannitol	29444742	45819440	27039250	14961615	13764817	16529379	2693169	31078348	6288809	7246070	6720977	20238607
Mannose 6-phosphate	2354548	5924210	6468408	2768985	3482321	3203927	584956	6631773	2661268	1535462	2878657	2585868
Melibiose	3619070	4465981	3957010	2874830	3568042	3351015	2491337	2522994	2258325	3094687	3296479	2564000
Methylglutaric acid	96700969	136000000	62042976	54528668	94657235	78427964	33771227	144000000	40642903	31496220	124000000	73882614
Methylmalonic acid	62002570	71480842	90372217	34582985	34368148	27619162	13105697	48265154	15358130	20320830	16179596	17269499
N-Acetylaspartic acid	893000000	1050000000	1060000000	481000000	617000000	674000000	285000000	927000000	355000000	317000000	623000000	496000000
N-Acetylglutamic acid	72743830	94312948	86214414	28047730	61490712	34692044	9205285	35338388	10761172	11679866	26984215	16395468
N-Acetylmethionine	11887083	36276349	43504135	15761903	22406773	11729479	3464488	13108535	7569948	7377456	10558806	7342650
N-Acetylserine	5907391	9284432	9545522	4734383	4907272	2401723	1155696	4655245	1963695	1434373	2059019	1869050
O-Acetylserine	5907391	9284432	9545522	4734383	4907272	2401723	1155696	4655245	1963695	1434373	2059019	1869050
Pyroglutamic acid	106000000	104000000	141000000	75818238	105000000	34882671	18517328	58539901	28218758	21225172	51377919	28798644
Palatinose	2237477	1987853	1660918	1923105	1055216	1235365	1628579	1841589	1324819	1331205	1342087	1750447
Pipecolic acid	106000000	104000000	141000000	75818238	105000000	34882671	18538837	58539901	28218758	21221291	51377919	28789630
Ribitol	64051991	71836500	111000000	62365604	59054036	32418661	13337683	39801331	16912669	14444882	24226133	18608328
Sorbitol	2258365	5334838	3695325	2108255	1957188	957905.1	382788.2	1566210	421286.8	512527.5	1017840	643733.3
Sorbose	67799286	92317864	100000000	38161772	56535565	31936784	20672308	58106779	29592169	27865994	33729972	35457549
Succinic acid	62002570	71480842	90372217	34582985	34368148	27619162	13105697	48265154	15358130	20320830	16179596	17269499
Sucrose	3672075	4429315	3926538	2848998	3692924	3528257	2475081	2516409	2237852	2421447	3242562	2526015
Trehalose	2491520	2392087	1874250	1998363	1542249	1344200	1739187	2559752	1634111	1343195	1814055	1611056
Uracil	25498330	8916505	28774133	13012461	17821506	6261328	3196697	5542027	3142353	3497037	7611449	3132036
Uric acid	17445305	17980721	8075317	8942872	3819345	2610746	815732	12324965	3454498	5290633	2664544	5015963
Uridine	10531170	43408135	27857242	7394006	8604850	9935442	3141003	26127966	6466994	4570641	7565726	9041993
UDP-glucose	945525.1	2200676	4266938	469099.9	671043.3	1451659	80589.5	5080879	353736.5	346877.3	1249212	1454457
UDP-glucuronic acid	157861.9	72797.65	161464.4	41891.35	63063.88	66017.73	23128.11	148389.9	0	26297.21	85016.69	39712.26
UDP-N-acetylglucosamine	2097001	1707672	2531666	683897.9	1196938	1358711	573610	2677218	51051	530388.4	1381593	1141923
UDP-galactose	945525.1	2200676	4266938	469099.9	671043.3	1451659	80589.5	5080879	353736.5	346877.3	1249212	1454457
UMP	0	371008.2	372041.1	178404.8	98004.66	379110.3	291120.3	889997.7	0	0	424679.4	449865.6
Xylitol	8314600	13437380	17118353	6510850	6899023	4601931	1782684	7735779	1932459	2364022	3509715	3031821
Xylose	886208.4	1405393	1478441	509141.5	484916.4	308558.9	0	1848823	252840.4	0	0	247609.2
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Index	Quantified m/z	PubChem ID	KEGG ID	Polarity
10-Hydroxydecanoic acid	2.2	187.134	74300	C02774	Negative
2-Deoxy-glucose	8.6	163.0612	108223	C00586	Negative
2-Methylglutaric acid	8.67	145.0506	12046	0	Negative
3-(2-Hydroxyphenyl)propanoic acid	2.67	165.0557	873	C01198	Negative
3-Hydroxybenzaldehyde	8.04	121.0295	5967	C03067	Negative
3-Hydroxymethylglutaric acid	8.3	161.0456	1662	C03761	Negative
3-Methoxytyrosine	6.15	210.0772	1670	C07194	Negative
3E-Methylglutaconic acid	8	143.035	1551553	0	Negative
P-Aminobenzoic acid	5.97	136.0404	978	C00568	Negative
Vanylglycol	3.4	183.0663	10805	C05594	Negative
Imidazoleacetic acid	6.58	125.0357	96215	C02835	Negative
4-Pyridoxic acid	2.6	182.0459	6723	C00847	Negative
ADP	8.9	426.0221	6022	C00008	Negative
ADP-ribose	8.7	558.0644	33576	C00301	Negative
ATP	10	505.9885	5957	C00002	Negative
AMP	8	346.0558	6083	C00020	Negative
Allose	7.9	179.0561	12285879	C01487	Negative
Azelaic acid	6.2	187.0976	2266	C08261	Negative
Vitamin C	4.9	175.0248	54670067	C00072	Negative
Aspartic acid	8.6	132.0302	5960	C00049	Negative
sn-Glycero-2-phosphate	7.9	171.0064	2526	C02979	Negative
NADH	7.7	664.1175	439153	C00004	Negative
Butyric acid	8.6	87.0452	264	C00246	Negative
CDP-Ethanolamine	9.5	445.0531	123727	C00570	Negative
Cellobiose	8.3	341.1089	10712	C06422	Negative
Citramalic acid	9	147.0299	441696	C00815	Negative
Ribose 5-phosphate	9.49	229.0119	440101	C00117	Negative
beta-D-sedoheptulose	7.5	209.0667	441483	C08355	Negative
Ethylmalonic acid	8.39	131.035	11756	0	Negative
Fructose 6-phosphate	9.5	259.0224	69507	C00085	Negative
Fumaric acid	9.5	115.0037	444972	C00122	Negative
Galactitol	7.5	181.0718	11850	C01697	Negative
Galactose	9.69	179.0561	439357	C00984	Negative
gamma-Aminobutyric acid	8.5	102.0561	223130	C00334	Negative
Gluconic acid	7.8	195.051	10690	C00257	Negative
Glucosamine 6-phosphate	9	258.0384	439217	C00352	Negative
Glucose 1-phosphate	9.5	259.0224	65533	C00103	Negative
Glutamic acid	8.5	146.0459	33032	C00025	Negative
Glutaric acid	9.23	131.035	743	C00489	Negative
Glyceric acid	6.7	105.0193	439194	C00258	Negative
Glycerol	5.23	91.0401	753	C00116	Negative
sn-Glycero-3-phosphate	8.65	171.0064	439162	C00093	Negative
Guanosine	6.5	282.0844	135398635	C00387	Negative
GDP	10.9	442.0171	135398619	C00035	Negative
GDP-mannose	11	604.0699	135398627	C00096	Negative
GMP	9.9	362.0507	135398631	C00144	Negative
GTP	12	521.9834	135398633	C00044	Negative
Homovanillic acid	4.74	181.0506	1738	C05582	Negative
Hydroxyphenyllactic acid	4.7	181.0506	9378	C03672	Negative
Indoxyl sulfate	4.18	212.0023	10258	0	Negative
IMP	9.3	347.0398	135398640	C00130	Negative
Lactate	5.16	89.0244	107689	C00186	Negative
Lactose	8.3	341.1089	6134	C01970	Negative
Malic acid	9.5	133.0143	222656	C00149	Negative
Malonic acid	9.5	103.0037	867	C00383	Negative
Maltose	8.4	341.1089	439341	C00897	Negative
Mannitol	7.5	181.0718	6251	C00392	Negative
Mannose 6-phosphate	10.17	259.0224	439198	C00275	Negative
Melibiose	8.4	341.1089	440658	C05402	Negative
Methylglutaric acid	8.74	145.0506	12284	0	Negative
Methylmalonic acid	8.8	117.0193	487	C02170	Negative
N-Acetylaspartic acid	8.5	174.0408	65065	C01042	Negative
N-Acetylglutamic acid	8.2	188.0565	70914	C00624	Negative
N-Acetylmethionine	3.2	190.0543	6180	C02712	Negative
N-Acetylserine	6	146.0459	65249	0	Negative
O-Acetylserine	5.94	146.0459	99478	C00979	Negative
Pyroglutamic acid	5.6	128.0353	7405	C01879	Negative
Palatinose	8.5	341.1089	439559	C017424	Negative
Pipecolic acid	6.52	128.0717	849	C00408	Negative
Ribitol	6.7	151.0612	6912	C00474	Negative
Sorbitol	7.5	181.0718	5780	C00794	Negative
Sorbose	9.5	179.0561	6904	C01452	Negative
Succinic acid	8.8	117.0193	1110	C00042	Negative
Sucrose	8.31	341.1089	5988	C00089	Negative
Trehalose	8.3	341.1089	7427	C01083	Negative
Uracil	4.7	111.02	1174	C00106	Negative
Uric acid	7.1	167.0211	1175	C00366	Negative
Uridine	4.8	243.0623	6029	C00299	Negative
UDP-glucose	9.6	565.0477	8629	C00029	Negative
UDP-glucuronic acid	11.8	579.027	17473	C00167	Negative
UDP-N-acetylglucosamine	9	606.0743	445675	C00043	Negative
UDP-galactose	9.9	565.0477	18068	C00052	Negative
UMP	9	323.0286	6030	C00105	Negative
Xylitol	6.7	151.0612	6912	C00379	Negative
Xylose	6.97	149.0456	135191	C00181	Negative
METABOLITES_END
#END


#METABOLOMICS WORKBENCH spinelli_lab_20251112_114008 DATATRACK_ID:6669 STUDY_ID:ST004391 ANALYSIS_ID:AN007338 PROJECT_ID:PR002783
VERSION             	1
CREATED_ON             	November 20, 2025, 4:39 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolic Reprogramming during Human Neuron Differentiation Indicates
PR:PROJECT_TITLE                 	Glutaminase as a Key Determinant in Fragile X Syndrome
PR:PROJECT_SUMMARY               	Metabolic homeostasis gone awry is a contributor to, if not an underlying cause
PR:PROJECT_SUMMARY               	of, several neurologic disorders. Fragile X syndrome (FXS) is a
PR:PROJECT_SUMMARY               	neurodevelopmental disorder caused by a trinucleotide repeat expansion in FMR1
PR:PROJECT_SUMMARY               	and consequent loss of the encoded protein FMRP, which results in downstream
PR:PROJECT_SUMMARY               	molecular, neurologic, and mitochondrial deficits that are linked to cognitive
PR:PROJECT_SUMMARY               	impairment. In human postmortem brain, many metabolites and solute carrier
PR:PROJECT_SUMMARY               	proteins are coordinately dysregulated, which also occurs during differentiation
PR:PROJECT_SUMMARY               	of human iPSCs into excitatory neurons. Metabolic tracing in FXS neurons
PR:PROJECT_SUMMARY               	demonstrates a dearth of glutamine deamidation to glutamate, which reduces
PR:PROJECT_SUMMARY               	anaplerosis into the TCA cycle, potentially hindering bioenergetic and
PR:PROJECT_SUMMARY               	biosynthetic functions of mitochondria. Mechanistically, aberrant expression of
PR:PROJECT_SUMMARY               	glutaminase isoforms in FXS is responsible for reduced glutaminolysis, thereby
PR:PROJECT_SUMMARY               	altering glutamate levels which may contribute to FXS.
PR:INSTITUTE                     	UMass Chan Medical School
PR:LAST_NAME                     	UMass Chan
PR:FIRST_NAME                    	Richter Lab
PR:ADDRESS                       	55 Lake Avenue North, Worcester, Massachusetts, 01605, USA
PR:EMAIL                         	spinellilab@gmail.com
PR:PHONE                         	(508) 856-8989 ext. 68148
#STUDY
ST:STUDY_TITLE                   	Metabolic changes in human cerebellum between Fragile X Syndrome (FXS) and
ST:STUDY_TITLE                   	Typically Developed (TD) patients.
ST:STUDY_SUMMARY                 	Polar metabolites profiling in human FXS cerebellum compared to TD.
ST:INSTITUTE                     	UMass Chan Medical School
ST:LAST_NAME                     	UMass Chan
ST:FIRST_NAME                    	Spinelli Lab
ST:ADDRESS                       	55 Lake Avenue North, Worcester, Massachusetts, 01605, USA
ST:EMAIL                         	spinellilab@gmail.com
ST:PHONE                         	(508) 856-8989 ext. 68148
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Male
#FACTORS
#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           	-	TD01	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_FXS01.raw
SUBJECT_SAMPLE_FACTORS           	-	TD02	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_FXS02.raw
SUBJECT_SAMPLE_FACTORS           	-	TD03	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_FXS03.raw
SUBJECT_SAMPLE_FACTORS           	-	TD04	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_FXS04.raw
SUBJECT_SAMPLE_FACTORS           	-	TD05	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_FXS05.raw
SUBJECT_SAMPLE_FACTORS           	-	TD06	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_FXS06.raw
SUBJECT_SAMPLE_FACTORS           	-	FX01	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_TD01.raw
SUBJECT_SAMPLE_FACTORS           	-	FX02	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_TD02.raw
SUBJECT_SAMPLE_FACTORS           	-	FX03	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_TD03.raw
SUBJECT_SAMPLE_FACTORS           	-	FX04	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_TD04.raw
SUBJECT_SAMPLE_FACTORS           	-	FX05	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_TD05.raw
SUBJECT_SAMPLE_FACTORS           	-	FX06	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20230721_RichterLab_SS_Cerebellum_TD06.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Frozen post-mortem cerebellum tissues were obtained from University of
CO:COLLECTION_SUMMARY            	California, Davis Brain Repository for Typically Developing (TD) males and
CO:COLLECTION_SUMMARY            	age-matched FXS males (n=6 each genotype).
CO:SAMPLE_TYPE                   	Brain Cerebellum
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment to collected human tissue.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The post-mortem brain cerebellum tissues were powdered under liquid nitrogen and
SP:SAMPLEPREP_SUMMARY            	samples were normalized based on tissue weight. The metabolites were extracted
SP:SAMPLEPREP_SUMMARY            	using 80% methanol. The extracts were spun down and the supernatant was vacuum
SP:SAMPLEPREP_SUMMARY            	dried before resuspending in LC/MS grade water.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Merck SeQuant ZIC-HILIC (150 x 2.1mm,5um)
CH:SOLVENT_A                     	100% water; 0.1% ammonium hydroxide; 20mM ammonium carbonate
CH:SOLVENT_B                     	100% acetonitrile
CH:FLOW_GRADIENT                 	20 min, 80% - 20% B; 0.5 min, 20% - 80% B; 7.5min, 80% B
CH:FLOW_RATE                     	0.15ml/min
CH:COLUMN_TEMPERATURE            	25
#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                   	The mass spectrometer had the spray voltage set to 4.0 kV, heated capillary to
MS:MS_COMMENTS                   	350°C, and the HESI probe at 30 °C. The sheath gas flow was set at 10 units,
MS:MS_COMMENTS                   	auxiliary gas at 1 units, and sweep gas flow at 1 unit. An additional scan
MS:MS_COMMENTS                   	between 220-700 m/z was used to enhance nucleotide detection in the negative
MS:MS_COMMENTS                   	mode as well with the maximum injection time set to 80 msec. Data acquired by
MS:MS_COMMENTS                   	Thermo Fisher's Xcalibur software and analyzed by their Tracefinder software.
MS:MS_COMMENTS                   	The raw files provided contain data from both positive and negative ion mode.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak area
MS_METABOLITE_DATA_START
Samples	TD01	TD02	TD03	TD04	TD05	TD06	FX01	FX02	FX03	FX04	FX05	FX06
Factors	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	Sample source:Homo Sapien Male Cerebellum | Genotype:FXS	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	Sample source:Homo Sapien Male Cerebellum | Genotype:TD	Sample source:Homo Sapien Male Cerebellum | Genotype:TD
10-Hydroxydecanoic acid	2914769	12100966	5006870	2887022	695503.3	601974.1	388695.2	0	1269197	2455886	2014706	4276610
2-Deoxy-glucose	1421714	778195.9	1417257	888240.7	913340.4	1062969	0	1131245	0	0	498101	529590.9
2-Methylglutaric acid	99231407	141000000	64357355	56041698	97900388	81265352	33357548	147000000	43938787	33487753	129000000	77531978
3-(2-Hydroxyphenyl)propanoic acid	951328.3	979432.6	462440.3	1044375	1123434	133472.2	878803.9	241981.6	1087918	51528.8	1098412	1295284
3-Hydroxybenzaldehyde	2594338	3302913	3295667	1932067	1939306	2693799	1509462	2220439	2105441	1747093	2329259	1906743
3-Hydroxymethylglutaric acid	6159559	6668707	9173499	4500557	11801832	4015332	1041459	7967958	2038542	1486627	2720231	1651940
3-Methoxytyrosine	902410.8	1268293	1017881	456256.6	746859.9	553208.7	0	1464175	0	366232.1	288786.4	447400.1
3E-Methylglutaconic acid	1407053	1507803	0	671462.8	2688456	1131946	0	1316886	0	0	1816911	1141171
P-Aminobenzoic acid	7214969	6316040	8388747	3149011	5792257	2955625	1155974	3069077	1960883	1784683	3316602	1762118
Vanylglycol	1397310	2103225	2396513	3394302	0	3589154	2302653	2834445	2181528	3662752	2625633	3864091
Imidazoleacetic acid	10714100	23713515	15368091	6068917	5340259	4304979	1405203	18412632	1947523	3659032	2744052	5051966
4-Pyridoxic acid	359371.6	530309.5	838245.5	241564.2	385479.4	208407.8	137615.1	283570.2	0	387373.8	151877.8	138925.2
ADP	2443726	1835248	2808810	928642.2	1858613	1850876	794714.5	2217381	300383.4	494732.7	2085134	1175822
ADP-ribose	441536.5	839357.2	650140.4	319965.3	350648	1552409	228083.6	3502088	83943.16	238717.5	846698.8	1339300
ATP	2483019	854759.5	932374.8	668097.8	518909.2	368161.9	144581.4	563025.9	13721.4	82680.34	435245.9	178430.7
AMP	1402207	5338213	8284386	1462193	2986752	4797580	1573497	13595789	156973.1	1027792	5529586	6250771
Allose	589085.1	3239966	2077542	0	0	0	0	1941470	0	0	0	0
Azelaic acid	0	0	1066775	4037165	0	0	0	2579054	0	0	0	1472982
Vitamin C	113000000	99329573	115000000	56759598	144000000	67459044	28990623	154000000	20962135	28766669	110000000	62934068
Aspartic acid	91202036	101000000	116000000	73672415	100000000	26799072	11043975	35179497	11513670	18730052	27230260	15674372
sn-Glycero-2-phosphate	5662708	11831591	9176256	2928123	4250208	5841998	1122272	24955025	3413699	2816010	7605722	10549198
NADH	738229.6	1308998	3307146	328722.2	700216.4	1118792	134956.9	1273094	66765.3	187509	1630850	748021.6
Butyric acid	1633796	1142362	0	1029993	2079410	829242.9	0	2004272	415170.9	566070.8	1824565	1056927
CDP-Ethanolamine	1187743	1523205	1524492	400061.4	587050.4	1027579	375149.3	2796851	345251	315234.4	960130.2	1091333
Cellobiose	2237477	1987853	1660918	1923105	1055216	1235365	1628579	1841589	1324819	1331205	1342087	1750447
Citramalic acid	16637339	19435851	25370623	13159947	15042930	7040044	4297840	12557718	5753235	6382907	8461548	6430556
Ribose 5-phosphate	1483404	3964199	3284567	882438.5	1187073	781066.8	0	3220636	480333.2	483333.1	555043.6	806206.6
beta-D-sedoheptulose	594498.3	1528042	1742394	740801.7	890763.2	551367.9	0	1124896	147824.1	218366.2	425609.3	398982.7
Ethylmalonic acid	5267476	12236970	9309938	6025640	5121746	2916858	963292.9	3280573	1812099	1940234	2580032	1696028
Fructose 6-phosphate	2354548	5924210	6468408	2768985	3482321	3203927	584956	6631773	2661268	1535462	2878657	2585868
Fumaric acid	5761860	3078557	13266151	13404422	11479884	6061587	2972559	3684710	2918539	2710656	7215582	3309459
Galactitol	29444742	45819440	27039250	14961615	13764817	16529379	2693169	31078348	6288809	7246070	6720977	20238607
Galactose	71946518	97899942	105000000	38161772	57725151	33909633	20672308	60508688	29592169	27865994	34950097	35457549
gamma-Aminobutyric acid	20126996	21283821	27901082	13606623	16772590	7590907	3935955	14165014	5479672	5748019	9411579	7304198
Gluconic acid	16402819	17651495	18347569	12604315	10669688	12523102	6151050	19996288	6168384	6180659	5915934	9754111
Glucosamine 6-phosphate	2659995	4490295	4198469	1144189	2552128	1746505	269373.2	2311903	387340.3	543100.4	1348798	1067581
Glucose 1-phosphate	2354548	5924210	6468408	2768985	3482321	3203927	584956	6631773	2661268	1535462	2878657	2585868
Glutamic acid	281000000	316000000	434000000	215000000	249000000	114000000	56843604	222000000	78262764	90822603	145000000	110000000
Glutaric acid	5780270	12145567	9262243	6025640	5121746	3185290	963292.9	3241583	1812099	1954831	2580032	1696028
Glyceric acid	1469870	3411383	3048031	1167795	1113235	788827.5	405081.3	2051876	1057167	559179.1	589189.9	867395.5
Glycerol	10828008	12006119	17546396	7623295	9938644	5292630	1592838	7037646	2752340	2297672	5076103	3746902
sn-Glycero-3-phosphate	6210785	11304946	9001919	2978726	3859538	6039429	1324181	25707992	2736816	2790608	7563530	10377351
Guanosine	2995585	2190977	1169631	725045	561310.8	3288464	1413061	7508177	463335.4	542736.2	1531556	2488299
GDP	1227116	1176275	944018.6	475242.7	695119.9	763622.8	482150.9	933428.8	189978.4	208133.3	736911	477436.7
GDP-mannose	129519.9	656772.5	495798	58497.4	49007.7	422906.7	69308.46	825341.4	99447.07	79212.18	260039.2	368502.9
GMP	2077648	2183464	2254560	529969.5	925447.7	2232106	932921.4	5952273	41754.7	325107.8	2273933	2060968
GTP	307045.8	119063.9	85605.38	79717.21	58785.48	57196.1	30733.74	41216.49	6808.641	0	44022.14	24950.69
Homovanillic acid	1928112	1993976	5911594	1727103	1955343	645218	915754.3	1654357	1077768	596566.5	1331904	1160979
Hydroxyphenyllactic acid	1928112	1993976	5911594	1727103	1955343	645218	915754.3	1654357	1077768	596566.5	1331904	1160979
Indoxyl sulfate	0	2962121	0	0	0	0	0	1060924	0	0	0	689499.5
IMP	734891.3	411118.1	934446	192598.3	289657.4	278391.7	0	1321653	0	0	358397.5	329834.4
Lactate	507000000	756000000	843000000	381000000	510000000	360000000	65229518	573000000	142000000	177000000	349000000	294000000
Lactose	2508487	2392087	1859150	1971075	1452984	1273547	1739187	2559752	1634111	1313494	1844005	1611054
Malic acid	79431194	46007770	196000000	187000000	157000000	76130634	24200071	47349854	24913120	20237923	90708708	33165092
Malonic acid	845034	346505.6	688795.9	305282	401062.4	241573.8	219072.6	282965.4	115122.4	207837.1	167654.2	133811
Maltose	3340783	4534106	4023368	2727114	3376922	3062194	2440125	2233678	2119203	2248836	3013747	2261487
Mannitol	29444742	45819440	27039250	14961615	13764817	16529379	2693169	31078348	6288809	7246070	6720977	20238607
Mannose 6-phosphate	2354548	5924210	6468408	2768985	3482321	3203927	584956	6631773	2661268	1535462	2878657	2585868
Melibiose	3619070	4465981	3957010	2874830	3568042	3351015	2491337	2522994	2258325	3094687	3296479	2564000
Methylglutaric acid	96700969	136000000	62042976	54528668	94657235	78427964	33771227	144000000	40642903	31496220	124000000	73882614
Methylmalonic acid	62002570	71480842	90372217	34582985	34368148	27619162	13105697	48265154	15358130	20320830	16179596	17269499
N-Acetylaspartic acid	893000000	1050000000	1060000000	481000000	617000000	674000000	285000000	927000000	355000000	317000000	623000000	496000000
N-Acetylglutamic acid	72743830	94312948	86214414	28047730	61490712	34692044	9205285	35338388	10761172	11679866	26984215	16395468
N-Acetylmethionine	11887083	36276349	43504135	15761903	22406773	11729479	3464488	13108535	7569948	7377456	10558806	7342650
N-Acetylserine	5907391	9284432	9545522	4734383	4907272	2401723	1155696	4655245	1963695	1434373	2059019	1869050
O-Acetylserine	5907391	9284432	9545522	4734383	4907272	2401723	1155696	4655245	1963695	1434373	2059019	1869050
Pyroglutamic acid	106000000	104000000	141000000	75818238	105000000	34882671	18517328	58539901	28218758	21225172	51377919	28798644
Palatinose	2237477	1987853	1660918	1923105	1055216	1235365	1628579	1841589	1324819	1331205	1342087	1750447
Pipecolic acid	106000000	104000000	141000000	75818238	105000000	34882671	18538837	58539901	28218758	21221291	51377919	28789630
Ribitol	64051991	71836500	111000000	62365604	59054036	32418661	13337683	39801331	16912669	14444882	24226133	18608328
Sorbitol	2258365	5334838	3695325	2108255	1957188	957905.1	382788.2	1566210	421286.8	512527.5	1017840	643733.3
Sorbose	67799286	92317864	100000000	38161772	56535565	31936784	20672308	58106779	29592169	27865994	33729972	35457549
Succinic acid	62002570	71480842	90372217	34582985	34368148	27619162	13105697	48265154	15358130	20320830	16179596	17269499
Sucrose	3672075	4429315	3926538	2848998	3692924	3528257	2475081	2516409	2237852	2421447	3242562	2526015
Trehalose	2491520	2392087	1874250	1998363	1542249	1344200	1739187	2559752	1634111	1343195	1814055	1611056
Uracil	25498330	8916505	28774133	13012461	17821506	6261328	3196697	5542027	3142353	3497037	7611449	3132036
Uric acid	17445305	17980721	8075317	8942872	3819345	2610746	815732	12324965	3454498	5290633	2664544	5015963
Uridine	10531170	43408135	27857242	7394006	8604850	9935442	3141003	26127966	6466994	4570641	7565726	9041993
UDP-glucose	945525.1	2200676	4266938	469099.9	671043.3	1451659	80589.5	5080879	353736.5	346877.3	1249212	1454457
UDP-glucuronic acid	157861.9	72797.65	161464.4	41891.35	63063.88	66017.73	23128.11	148389.9	0	26297.21	85016.69	39712.26
UDP-N-acetylglucosamine	2097001	1707672	2531666	683897.9	1196938	1358711	573610	2677218	51051	530388.4	1381593	1141923
UDP-galactose	945525.1	2200676	4266938	469099.9	671043.3	1451659	80589.5	5080879	353736.5	346877.3	1249212	1454457
UMP	0	371008.2	372041.1	178404.8	98004.66	379110.3	291120.3	889997.7	0	0	424679.4	449865.6
Xylitol	8314600	13437380	17118353	6510850	6899023	4601931	1782684	7735779	1932459	2364022	3509715	3031821
Xylose	886208.4	1405393	1478441	509141.5	484916.4	308558.9	0	1848823	252840.4	0	0	247609.2
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Index	Quantified m/z	PubChem ID	KEGG ID	Polarity
10-Hydroxydecanoic acid	2.2	187.134	74300	C02774	Negative
2-Deoxy-glucose	8.6	163.0612	108223	C00586	Negative
2-Methylglutaric acid	8.67	145.0506	12046	0	Negative
3-(2-Hydroxyphenyl)propanoic acid	2.67	165.0557	873	C01198	Negative
3-Hydroxybenzaldehyde	8.04	121.0295	5967	C03067	Negative
3-Hydroxymethylglutaric acid	8.3	161.0456	1662	C03761	Negative
3-Methoxytyrosine	6.15	210.0772	1670	C07194	Negative
3E-Methylglutaconic acid	8	143.035	1551553	0	Negative
P-Aminobenzoic acid	5.97	136.0404	978	C00568	Negative
Vanylglycol	3.4	183.0663	10805	C05594	Negative
Imidazoleacetic acid	6.58	125.0357	96215	C02835	Negative
4-Pyridoxic acid	2.6	182.0459	6723	C00847	Negative
ADP	8.9	426.0221	6022	C00008	Negative
ADP-ribose	8.7	558.0644	33576	C00301	Negative
ATP	10	505.9885	5957	C00002	Negative
AMP	8	346.0558	6083	C00020	Negative
Allose	7.9	179.0561	12285879	C01487	Negative
Azelaic acid	6.2	187.0976	2266	C08261	Negative
Vitamin C	4.9	175.0248	54670067	C00072	Negative
Aspartic acid	8.6	132.0302	5960	C00049	Negative
sn-Glycero-2-phosphate	7.9	171.0064	2526	C02979	Negative
NADH	7.7	664.1175	439153	C00004	Negative
Butyric acid	8.6	87.0452	264	C00246	Negative
CDP-Ethanolamine	9.5	445.0531	123727	C00570	Negative
Cellobiose	8.3	341.1089	10712	C06422	Negative
Citramalic acid	9	147.0299	441696	C00815	Negative
Ribose 5-phosphate	9.49	229.0119	440101	C00117	Negative
beta-D-sedoheptulose	7.5	209.0667	441483	C08355	Negative
Ethylmalonic acid	8.39	131.035	11756	0	Negative
Fructose 6-phosphate	9.5	259.0224	69507	C00085	Negative
Fumaric acid	9.5	115.0037	444972	C00122	Negative
Galactitol	7.5	181.0718	11850	C01697	Negative
Galactose	9.69	179.0561	439357	C00984	Negative
gamma-Aminobutyric acid	8.5	102.0561	223130	C00334	Negative
Gluconic acid	7.8	195.051	10690	C00257	Negative
Glucosamine 6-phosphate	9	258.0384	439217	C00352	Negative
Glucose 1-phosphate	9.5	259.0224	65533	C00103	Negative
Glutamic acid	8.5	146.0459	33032	C00025	Negative
Glutaric acid	9.23	131.035	743	C00489	Negative
Glyceric acid	6.7	105.0193	439194	C00258	Negative
Glycerol	5.23	91.0401	753	C00116	Negative
sn-Glycero-3-phosphate	8.65	171.0064	439162	C00093	Negative
Guanosine	6.5	282.0844	135398635	C00387	Negative
GDP	10.9	442.0171	135398619	C00035	Negative
GDP-mannose	11	604.0699	135398627	C00096	Negative
GMP	9.9	362.0507	135398631	C00144	Negative
GTP	12	521.9834	135398633	C00044	Negative
Homovanillic acid	4.74	181.0506	1738	C05582	Negative
Hydroxyphenyllactic acid	4.7	181.0506	9378	C03672	Negative
Indoxyl sulfate	4.18	212.0023	10258	0	Negative
IMP	9.3	347.0398	135398640	C00130	Negative
Lactate	5.16	89.0244	107689	C00186	Negative
Lactose	8.3	341.1089	6134	C01970	Negative
Malic acid	9.5	133.0143	222656	C00149	Negative
Malonic acid	9.5	103.0037	867	C00383	Negative
Maltose	8.4	341.1089	439341	C00897	Negative
Mannitol	7.5	181.0718	6251	C00392	Negative
Mannose 6-phosphate	10.17	259.0224	439198	C00275	Negative
Melibiose	8.4	341.1089	440658	C05402	Negative
Methylglutaric acid	8.74	145.0506	12284	0	Negative
Methylmalonic acid	8.8	117.0193	487	C02170	Negative
N-Acetylaspartic acid	8.5	174.0408	65065	C01042	Negative
N-Acetylglutamic acid	8.2	188.0565	70914	C00624	Negative
N-Acetylmethionine	3.2	190.0543	6180	C02712	Negative
N-Acetylserine	6	146.0459	65249	0	Negative
O-Acetylserine	5.94	146.0459	99478	C00979	Negative
Pyroglutamic acid	5.6	128.0353	7405	C01879	Negative
Palatinose	8.5	341.1089	439559	C017424	Negative
Pipecolic acid	6.52	128.0717	849	C00408	Negative
Ribitol	6.7	151.0612	6912	C00474	Negative
Sorbitol	7.5	181.0718	5780	C00794	Negative
Sorbose	9.5	179.0561	6904	C01452	Negative
Succinic acid	8.8	117.0193	1110	C00042	Negative
Sucrose	8.31	341.1089	5988	C00089	Negative
Trehalose	8.3	341.1089	7427	C01083	Negative
Uracil	4.7	111.02	1174	C00106	Negative
Uric acid	7.1	167.0211	1175	C00366	Negative
Uridine	4.8	243.0623	6029	C00299	Negative
UDP-glucose	9.6	565.0477	8629	C00029	Negative
UDP-glucuronic acid	11.8	579.027	17473	C00167	Negative
UDP-N-acetylglucosamine	9	606.0743	445675	C00043	Negative
UDP-galactose	9.9	565.0477	18068	C00052	Negative
UMP	9	323.0286	6030	C00105	Negative
Xylitol	6.7	151.0612	6912	C00379	Negative
Xylose	6.97	149.0456	135191	C00181	Negative
METABOLITES_END
#END