#METABOLOMICS WORKBENCH spinelli_lab_20251112_114008 DATATRACK_ID:6669 STUDY_ID:ST004391 ANALYSIS_ID:AN007337 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                      	POSITIVE
MS:MS_COMMENTS                   	The mass spectrometer was set to full scan (70-1000 m/z), with the spray voltage
MS:MS_COMMENTS                   	set to 4.0 kV, heated capillary to 350°C, and the HESI probe at 30 °C. The
MS:MS_COMMENTS                   	sheath gas flow was set at 10 units, auxiliary gas at 1 units, and sweep gas
MS:MS_COMMENTS                   	flow at 1 unit. The resolution of scan was set to 70,000, AGC target to 1x106,
MS:MS_COMMENTS                   	and maximum injection time at 20 msec. Data acquired by Thermo Fisher's Xcalibur
MS:MS_COMMENTS                   	software and analyzed by their Tracefinder software. The raw files provided
MS:MS_COMMENTS                   	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
1-Aminocyclopropanecarboxylic acid	2579020	6678296	4800409	2170967	3729800	1840882	1241349	1759662	847662.1	1309864	1847315	1137991
1-Methyladenosine	24066543	24037759	39499727	12191654	13292751	7838684	5446843	24168947	3984444	4308828	7785747	9953737
N-Acetyl-beta-glucosaminylamine	1720005	16843268	4431713	0	1334838	0	0	4814191	1429775	0	0	1529347
3-Methylhistidine	4191344	9200641	14116282	3677511	2397960	1032117	2271467	15093848	3879566	1978325	2606436	4611290
4-Acetamidobutanoic acid	4044578	3315558	4515239	1713042	2178763	1137619	947606.8	3290082	1589579	1306633	1260337	1200967
4-Guanidinobutanoic acid	14684862	11661985	33816113	10058618	16593841	13253483	10644574	23141117	8924980	7333880	10431744	10632397
5-Methylcytosine	2638585	1988203	3347741	2266098	2040124	1398169	763221.9	1420527	660422.4	1065072	1356124	997609.9
Adenine	78142964	83759048	47696146	23843740	27791425	31776683	19003829	104000000	35081162	23425667	69819681	37001847
Allothreonine	72569094	113000000	93832300	65947417	60293584	30410566	13154536	33067164	20269341	20611731	29257711	19802895
Anserine	8314600	13437380	17118353	6510850	6899023	4601931	1782684	7735779	1932459	2364022	3509715	3031821
Arginine	508000000	1250000000	469000000	170000000	253000000	229000000	63168246	335000000	137000000	145000000	243000000	141000000
Argininosuccinic acid	693308.3	1395347	1670331	980185.3	1000576	523004.8	192273.6	646051.7	107974.7	158177.6	1468305	232767.8
NAD+	1629116	6641271	1752455	0	1704116	2589146	2480201	6450564	0	0	1618181	4538851
Betaine	4426124	10361233	7204213	0	3136144	0	0	4428656	2926809	0	0	0
Caffeine	6029839	4725506	5968578	1859606	1801137	2316868	2253853	2882799	4897200	2388084	5755938	1501373
Carnosine	2286309	2899232	10310337	11356519	9008116	2027154	0	1457577	994361.3	1200540	1939230	1074230
Choline	302000000	110000000	228000000	207000000	204000000	70451772	50695354	33952826	25821418	51650836	91071633	30308494
Citrulline	146000000	73857011	244000000	147000000	121000000	48517336	20596869	36571452	37255480	34446739	60882583	30463446
Creatine	23100000000	26200000000	24800000000	14500000000	19100000000	18000000000	9270000000	22500000000	9360000000	10000000000	18800000000	14500000000
Creatinine	1660000000	2770000000	2600000000	1020000000	1180000000	840000000	302000000	2260000000	578000000	550000000	826000000	956000000
Cystine	14889038	9530538	27036809	14539797	19981326	3867010	1837138	4952173	2522811	4377577	6561083	3501163
Cytidine	7255935	9871643	7844034	3105840	3057180	6796858	0	23136098	0	1675608	3755501	8624769
Alanine	272000000	330000000	327000000	202000000	237000000	210000000	105000000	258000000	112000000	120000000	219000000	169000000
D-Ornithine	29664195	11888085	97453995	61803975	47177246	6811856	1614409	2428949	0	2440826	2429610	0
3-Dehydroxycarnitine	24300166	42085817	35598932	31046924	17487431	7113709	3880445	22883297	6103123	5611844	7810196	7851470
Diethanolamine	3332148	3127252	3605551	3211326	2994638	1934409	1836079	4027284	14033216	5775711	3279232	3219442
Dihydrouracil	6387674	10221412	10210535	2454413	7572084	8016411	1802080	8462831	3376218	3718103	5529639	4259267
Glutamine	1230000000	1720000000	882000000	769000000	1350000000	1050000000	474000000	1830000000	555000000	471000000	1440000000	991000000
CAR DC5:0	11895390	4894988	6168334	2822628	5776996	3644197	0	5044893	0	0	2799855	0
Glutathione	33648990	61355700	53958630	6643530	11765037	36757953	6320116	109000000	2403045	4424422	15110551	32215718
Glycine	6127056	7120550	6764172	4836764	4856433	2423658	1106711	3011227	1722001	1576110	2211023	1551012
Oxidized glutathione	267108.1	437538	560830.1	0	0	904989	362810.2	797491.5	0	0	287140	407111.6
Guanidoacetic acid	12565721	7934692	20694773	12304978	12193486	5123099	2836098	22112545	2185814	3271881	5234553	7132341
Guanine	11441249	25583074	18080563	9645879	11192754	4389077	1334917	6877626	3381165	2866474	4288630	2850602
L-Histidinol	24012073	34461740	28732794	9440691	16875918	18167161	9541785	39924643	8268440	8852302	16758967	19182626
Homoserine	72569094	113000000	93832300	65947417	60293584	30410566	13154536	33067164	20269341	20611731	29257711	19802895
Hypotaurine	6851818	9605943	10976675	10399874	7577199	4318310	1790815	4025063	752887.8	3658982	5172982	2944569
Hypoxanthine	3110000000	3010000000	3750000000	2090000000	2980000000	1980000000	990000000	1820000000	1200000000	1180000000	2110000000	1280000000
Tryptophanol	15813050	4022534	5643842	4304645	7324444	3509718	0	0	0	0	0	0
Inosine	35243505	70755717	32321778	19450039	27154413	75303319	19889382	192000000	31031313	24779678	60929342	86461536
Isoleucine	237000000	488000000	346000000	223000000	204000000	94589054	25709144	128000000	47931982	54696323	88897398	55825505
Kynurenine	2024342	2392416	1782517	2775063	1085785	1198362	1268994	2647407	1362561	886139.7	2418390	1672520
Carnitine	1040000000	1290000000	1310000000	1210000000	958000000	413000000	144000000	872000000	392000000	272000000	432000000	265000000
Ornithine	29648827	12347431	97506956	61833645	45041541	7483294	2036901	2544157	0	2855078	2633715	0
Leucine	499000000	1060000000	815000000	441000000	407000000	218000000	61702712	298000000	118000000	127000000	185000000	124000000
Lysine	153000000	467000000	303000000	148000000	126000000	55081569	16303882	78098758	23058555	28088737	42379156	27428747
Methionine	238000000	502000000	368000000	200000000	206000000	107000000	36342470	148000000	66898290	65845642	101000000	64419524
N-Acetyl-D-galactosamine	8435620	11950624	21527799	9895280	8737524	5290642	0	6880515	1506247	1897653	2941195	2761242
N-Acetyl-D-glucosamine	8435620	11950624	21527799	9895280	8737524	5290642	0	6880515	1506247	1897653	2941195	2761242
N-Acetyl-mannosamine	8435620	11950624	21527799	9895280	8737524	5290642	0	6880515	1506247	1897653	2941195	2761242
N-Acetylneuraminic acid	4128000	8545563	13874044	3960376	3816028	2469736	1052236	7363118	2304505	1770772	2535402	2395251
N-Methylalanine	12562286	16369730	15015978	8244619	6686438	4592414	0	3838336	4201464	2543496	0	4361356
Dimethylarginine	37307006	215000000	77434196	42118534	32692763	17152990	4647551	74214001	11924340	11786387	12012227	17857710
N-6-Trimethyllysine	8894882	33931187	22825365	10572958	8191720	4308614	1404968	8296625	2786326	2539613	3290292	3192595
N6-Isopentenyladenine	1772001	1736956	884368.6	1464654	788398.3	1522386	481314.7	1062046	691263.9	741284.8	938416.2	531244.6
Niacinamide	350000000	474000000	471000000	217000000	289000000	230000000	82757629	393000000	128000000	104000000	212000000	147000000
Nicotinic acid	27934480	38270505	36340303	16835294	21479481	17026456	6280884	31821260	10247763	7518644	16016636	10342068
Norvaline	586000000	947000000	1150000000	515000000	1000000000	323000000	187000000	63771208	111000000	180000000	455000000	87757348
CAR 2:0	227000000	378000000	617000000	463000000	211000000	107000000	38451295	515000000	13559086	42572615	148000000	96941176
Phosphoethanolamine	24012073	34461740	28732794	10460312	16875029	18166767	9541785	39923363	9896735	8852302	16758967	19182626
Pantothenic acid	268000000	201000000	291000000	157000000	338000000	97362454	63347342	318000000	89087896	76563998	84499340	80419311
Phenylalanine	396000000	982000000	700000000	377000000	336000000	186000000	59330183	374000000	122000000	111000000	166000000	133000000
Choline phosphate	504000000	1820000000	1790000000	387000000	708000000	337000000	88659440	890000000	273000000	167000000	544000000	314000000
Proline	2380000000	3190000000	2660000000	2000000000	1830000000	811000000	280000000	704000000	310000000	454000000	813000000	408000000
Pyridoxal	2931305	3176625	2848650	0	1483020	2580675	0	3259633	0	1502759	970087.6	1788124
Pyridoxamine	6485719	7449423	12286817	4785982	5674504	4140999	0	3853321	1571788	1266288	2976009	2200183
Pyridoxine	6739134	6198433	18105247	2218458	9932295	2537184	1465683	5398685	2456187	1896421	2671930	1652293
S-Adenosylhomocysteine	3358597	14008522	11508999	2578546	3258745	4973829	1250301	7977648	3259145	1962578	4542853	3238665
Serine	36450085	53786530	41318888	26871758	31035839	17824584	7175525	14292545	8241496	8390208	14640641	8289595
Taurine	155000000	173000000	152000000	93603714	125000000	100000000	45712078	181000000	27412436	50363273	60316452	68721927
Threonine	72569094	113000000	93832300	65947417	60293584	30410566	13154536	33067164	20269341	20611731	29257711	19802895
Tryptophan	91599612	250000000	188000000	107000000	82116463	42378301	15486455	127000000	20995173	22524364	49090030	34874549
Tyrosine	156000000	325000000	236000000	138000000	133000000	74383949	29499552	106000000	41949423	44944120	70782230	48344361
UDP-N-acetylgalactosamine	1014484	692838.8	1158541	352598	575025	662005.2	261529.5	1182733	0	226262.5	597517.4	540264.2
Valine	585000000	946000000	1150000000	515000000	1000000000	323000000	187000000	63771208	110000000	180000000	452000000	87837668
Xanthine	4045533	3633159	2168850	1724714	1964554	6044714	498917.2	7794178	0	716433.8	6620234	4145088
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Index	Quantified m/z	PubChem ID	KEGG ID	Polarity
1-Aminocyclopropanecarboxylic acid	7.6	102.055	535	C01234	Positive
1-Methyladenosine	11.3	282.1197	27476	C02494	Positive
N-Acetyl-beta-glucosaminylamine	8.01	221.1132	439454	C01239	Positive
3-Methylhistidine	6.6	170.0924	64969	C01152	Positive
4-Acetamidobutanoic acid	4.7	146.0812	18189	C02946	Positive
4-Guanidinobutanoic acid	8.1	146.0924	500	C01035	Positive
5-Methylcytosine	4.66	126.0662	65040	C02376	Positive
Adenine	4.6	136.0618	190	C00147	Positive
Allothreonine	7.7	120.0655	99289	C05519	Positive
Anserine	7.4	241.1295	112072	C01262	Positive
Arginine	13	175.119	6322	C00062	Positive
Argininosuccinic acid	10	291.1299	16950	C03406	Positive
NAD+	8	664.1164	5893	C00003	Positive
Betaine	5.6	118.0863	247	C00719	Positive
Caffeine	2.51	195.0877	2519	C07481	Positive
Carnosine	8.4	227.1139	439224	C00386	Positive
Choline	9.75	105.1148	305	C00114	Positive
Citrulline	8.6	176.103	9750	C00327	Positive
Creatine	8	132.0768	586	C00300	Positive
Creatinine	4.7	114.0662	588	C00791	Positive
Cystine	9.3	241.0311	67678	C00491	Positive
Cytidine	6.13	244.0928	6253	C00475	Positive
Alanine	7.9	90.055	5950	C00041	Positive
D-Ornithine	11.5	133.0972	71082	C00515	Positive
3-Dehydroxycarnitine	7.16	146.1176	134	C01181	Positive
Diethanolamine	7.9	106.0863	8113	C06772	Positive
Dihydrouracil	7.8	115.0502	649	C00429	Positive
Glutamine	8.1	147.0764	5961	C00064	Positive
CAR DC5:0	7.17	276.1442	71317118	0	Positive
Glutathione	8.5	308.0911	124886	C00051	Positive
Glycine	8.5	76.0393	750	C00037	Positive
Oxidized glutathione	10.5	613.1592	65359	C00127	Positive
Guanidoacetic acid	8.5	118.0611	763	C00581	Positive
Guanine	5.7	152.0567	135398634	C00242	Positive
L-Histidinol	9.77	142.0975	165271	C00860	Positive
Homoserine	7.7	120.0655	12647	C00263	Positive
Hypotaurine	8.15	110.027	107812	C00519	Positive
Hypoxanthine	5.21	137.0458	135398638	C00262	Positive
Tryptophanol	2	162.0913	10685	C00955	Positive
Inosine	5.59	269.0881	135398641	C00294	Positive
Isoleucine	5.5	132.1019	6306	C00407	Positive
Kynurenine	5.4	209.0921	161166	C00328	Positive
Carnitine	7	162.1125	10917	C00318	Positive
Ornithine	11.5	133.0972	6262	C01602	Positive
Leucine	5.3	132.1019	6106	C00123	Positive
Lysine	12.6	147.1128	5962	C00047	Positive
Methionine	5.7	150.0583	6137	C00073	Positive
N-Acetyl-D-galactosamine	6.02	222.0972	35717	C01074	Positive
N-Acetyl-D-glucosamine	6.34	222.0972	439174	C00140	Positive
N-Acetyl-mannosamine	6.04	222.0972	439281	C00645	Positive
N-Acetylneuraminic acid	7.5	310.1133	3568	C00270	Positive
N-Methylalanine	6.23	104.0706	5288725	C02721	Positive
Dimethylarginine	10.6	203.1503	123831	C03626	Positive
N-6-Trimethyllysine	11.3	189.1598	440120	C03793	Positive
N6-Isopentenyladenine	2.68	204.1244	92180	C04083	Positive
Niacinamide	3.33	123.0553	936	C00153	Positive
Nicotinic acid	4.14	124.0393	938	C00253	Positive
Norvaline	5.7	118.0863	439575	C01799	Positive
CAR 2:0	5.5	204.123	7045767	C02571	Positive
Phosphoethanolamine	9.3	142.0264	1015	C00346	Positive
Pantothenic acid	4.5	220.118	6613	C00864	Positive
Phenylalanine	4.87	166.0863	6140	C00079	Positive
Choline phosphate	8.5	184.0733	1014	C00588	Positive
Proline	6.76	116.0706	145742	C00148	Positive
Pyridoxal	4	168.0655	1050	C00250	Positive
Pyridoxamine	5.4	169.0972	1052	C00534	Positive
Pyridoxine	3.7	170.0812	1054	C00314	Positive
S-Adenosylhomocysteine	7	385.1289	439155	C00021	Positive
Serine	8.5	106.0499	5951	C00716	Positive
Taurine	8.1	126.0219	1123	C00245	Positive
Threonine	7.8	120.0655	6288	C00188	Positive
Tryptophan	5.9	205.0972	6305	C00078	Positive
Tyrosine	6.65	182.0812	6057	C00082	Positive
UDP-N-acetylgalactosamine	9	608.0889	1167	C00203	Positive
Valine	5.7	118.0863	6287	C00183	Positive
Xanthine	6.7	153.0407	1188	C00385	Positive
METABOLITES_END
#END


#METABOLOMICS WORKBENCH spinelli_lab_20251112_114008 DATATRACK_ID:6669 STUDY_ID:ST004391 ANALYSIS_ID:AN007337 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                      	POSITIVE
MS:MS_COMMENTS                   	The mass spectrometer was set to full scan (70-1000 m/z), with the spray voltage
MS:MS_COMMENTS                   	set to 4.0 kV, heated capillary to 350°C, and the HESI probe at 30 °C. The
MS:MS_COMMENTS                   	sheath gas flow was set at 10 units, auxiliary gas at 1 units, and sweep gas
MS:MS_COMMENTS                   	flow at 1 unit. The resolution of scan was set to 70,000, AGC target to 1x106,
MS:MS_COMMENTS                   	and maximum injection time at 20 msec. Data acquired by Thermo Fisher's Xcalibur
MS:MS_COMMENTS                   	software and analyzed by their Tracefinder software. The raw files provided
MS:MS_COMMENTS                   	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
1-Aminocyclopropanecarboxylic acid	2579020	6678296	4800409	2170967	3729800	1840882	1241349	1759662	847662.1	1309864	1847315	1137991
1-Methyladenosine	24066543	24037759	39499727	12191654	13292751	7838684	5446843	24168947	3984444	4308828	7785747	9953737
N-Acetyl-beta-glucosaminylamine	1720005	16843268	4431713	0	1334838	0	0	4814191	1429775	0	0	1529347
3-Methylhistidine	4191344	9200641	14116282	3677511	2397960	1032117	2271467	15093848	3879566	1978325	2606436	4611290
4-Acetamidobutanoic acid	4044578	3315558	4515239	1713042	2178763	1137619	947606.8	3290082	1589579	1306633	1260337	1200967
4-Guanidinobutanoic acid	14684862	11661985	33816113	10058618	16593841	13253483	10644574	23141117	8924980	7333880	10431744	10632397
5-Methylcytosine	2638585	1988203	3347741	2266098	2040124	1398169	763221.9	1420527	660422.4	1065072	1356124	997609.9
Adenine	78142964	83759048	47696146	23843740	27791425	31776683	19003829	104000000	35081162	23425667	69819681	37001847
Allothreonine	72569094	113000000	93832300	65947417	60293584	30410566	13154536	33067164	20269341	20611731	29257711	19802895
Anserine	8314600	13437380	17118353	6510850	6899023	4601931	1782684	7735779	1932459	2364022	3509715	3031821
Arginine	508000000	1250000000	469000000	170000000	253000000	229000000	63168246	335000000	137000000	145000000	243000000	141000000
Argininosuccinic acid	693308.3	1395347	1670331	980185.3	1000576	523004.8	192273.6	646051.7	107974.7	158177.6	1468305	232767.8
NAD+	1629116	6641271	1752455	0	1704116	2589146	2480201	6450564	0	0	1618181	4538851
Betaine	4426124	10361233	7204213	0	3136144	0	0	4428656	2926809	0	0	0
Caffeine	6029839	4725506	5968578	1859606	1801137	2316868	2253853	2882799	4897200	2388084	5755938	1501373
Carnosine	2286309	2899232	10310337	11356519	9008116	2027154	0	1457577	994361.3	1200540	1939230	1074230
Choline	302000000	110000000	228000000	207000000	204000000	70451772	50695354	33952826	25821418	51650836	91071633	30308494
Citrulline	146000000	73857011	244000000	147000000	121000000	48517336	20596869	36571452	37255480	34446739	60882583	30463446
Creatine	23100000000	26200000000	24800000000	14500000000	19100000000	18000000000	9270000000	22500000000	9360000000	10000000000	18800000000	14500000000
Creatinine	1660000000	2770000000	2600000000	1020000000	1180000000	840000000	302000000	2260000000	578000000	550000000	826000000	956000000
Cystine	14889038	9530538	27036809	14539797	19981326	3867010	1837138	4952173	2522811	4377577	6561083	3501163
Cytidine	7255935	9871643	7844034	3105840	3057180	6796858	0	23136098	0	1675608	3755501	8624769
Alanine	272000000	330000000	327000000	202000000	237000000	210000000	105000000	258000000	112000000	120000000	219000000	169000000
D-Ornithine	29664195	11888085	97453995	61803975	47177246	6811856	1614409	2428949	0	2440826	2429610	0
3-Dehydroxycarnitine	24300166	42085817	35598932	31046924	17487431	7113709	3880445	22883297	6103123	5611844	7810196	7851470
Diethanolamine	3332148	3127252	3605551	3211326	2994638	1934409	1836079	4027284	14033216	5775711	3279232	3219442
Dihydrouracil	6387674	10221412	10210535	2454413	7572084	8016411	1802080	8462831	3376218	3718103	5529639	4259267
Glutamine	1230000000	1720000000	882000000	769000000	1350000000	1050000000	474000000	1830000000	555000000	471000000	1440000000	991000000
CAR DC5:0	11895390	4894988	6168334	2822628	5776996	3644197	0	5044893	0	0	2799855	0
Glutathione	33648990	61355700	53958630	6643530	11765037	36757953	6320116	109000000	2403045	4424422	15110551	32215718
Glycine	6127056	7120550	6764172	4836764	4856433	2423658	1106711	3011227	1722001	1576110	2211023	1551012
Oxidized glutathione	267108.1	437538	560830.1	0	0	904989	362810.2	797491.5	0	0	287140	407111.6
Guanidoacetic acid	12565721	7934692	20694773	12304978	12193486	5123099	2836098	22112545	2185814	3271881	5234553	7132341
Guanine	11441249	25583074	18080563	9645879	11192754	4389077	1334917	6877626	3381165	2866474	4288630	2850602
L-Histidinol	24012073	34461740	28732794	9440691	16875918	18167161	9541785	39924643	8268440	8852302	16758967	19182626
Homoserine	72569094	113000000	93832300	65947417	60293584	30410566	13154536	33067164	20269341	20611731	29257711	19802895
Hypotaurine	6851818	9605943	10976675	10399874	7577199	4318310	1790815	4025063	752887.8	3658982	5172982	2944569
Hypoxanthine	3110000000	3010000000	3750000000	2090000000	2980000000	1980000000	990000000	1820000000	1200000000	1180000000	2110000000	1280000000
Tryptophanol	15813050	4022534	5643842	4304645	7324444	3509718	0	0	0	0	0	0
Inosine	35243505	70755717	32321778	19450039	27154413	75303319	19889382	192000000	31031313	24779678	60929342	86461536
Isoleucine	237000000	488000000	346000000	223000000	204000000	94589054	25709144	128000000	47931982	54696323	88897398	55825505
Kynurenine	2024342	2392416	1782517	2775063	1085785	1198362	1268994	2647407	1362561	886139.7	2418390	1672520
Carnitine	1040000000	1290000000	1310000000	1210000000	958000000	413000000	144000000	872000000	392000000	272000000	432000000	265000000
Ornithine	29648827	12347431	97506956	61833645	45041541	7483294	2036901	2544157	0	2855078	2633715	0
Leucine	499000000	1060000000	815000000	441000000	407000000	218000000	61702712	298000000	118000000	127000000	185000000	124000000
Lysine	153000000	467000000	303000000	148000000	126000000	55081569	16303882	78098758	23058555	28088737	42379156	27428747
Methionine	238000000	502000000	368000000	200000000	206000000	107000000	36342470	148000000	66898290	65845642	101000000	64419524
N-Acetyl-D-galactosamine	8435620	11950624	21527799	9895280	8737524	5290642	0	6880515	1506247	1897653	2941195	2761242
N-Acetyl-D-glucosamine	8435620	11950624	21527799	9895280	8737524	5290642	0	6880515	1506247	1897653	2941195	2761242
N-Acetyl-mannosamine	8435620	11950624	21527799	9895280	8737524	5290642	0	6880515	1506247	1897653	2941195	2761242
N-Acetylneuraminic acid	4128000	8545563	13874044	3960376	3816028	2469736	1052236	7363118	2304505	1770772	2535402	2395251
N-Methylalanine	12562286	16369730	15015978	8244619	6686438	4592414	0	3838336	4201464	2543496	0	4361356
Dimethylarginine	37307006	215000000	77434196	42118534	32692763	17152990	4647551	74214001	11924340	11786387	12012227	17857710
N-6-Trimethyllysine	8894882	33931187	22825365	10572958	8191720	4308614	1404968	8296625	2786326	2539613	3290292	3192595
N6-Isopentenyladenine	1772001	1736956	884368.6	1464654	788398.3	1522386	481314.7	1062046	691263.9	741284.8	938416.2	531244.6
Niacinamide	350000000	474000000	471000000	217000000	289000000	230000000	82757629	393000000	128000000	104000000	212000000	147000000
Nicotinic acid	27934480	38270505	36340303	16835294	21479481	17026456	6280884	31821260	10247763	7518644	16016636	10342068
Norvaline	586000000	947000000	1150000000	515000000	1000000000	323000000	187000000	63771208	111000000	180000000	455000000	87757348
CAR 2:0	227000000	378000000	617000000	463000000	211000000	107000000	38451295	515000000	13559086	42572615	148000000	96941176
Phosphoethanolamine	24012073	34461740	28732794	10460312	16875029	18166767	9541785	39923363	9896735	8852302	16758967	19182626
Pantothenic acid	268000000	201000000	291000000	157000000	338000000	97362454	63347342	318000000	89087896	76563998	84499340	80419311
Phenylalanine	396000000	982000000	700000000	377000000	336000000	186000000	59330183	374000000	122000000	111000000	166000000	133000000
Choline phosphate	504000000	1820000000	1790000000	387000000	708000000	337000000	88659440	890000000	273000000	167000000	544000000	314000000
Proline	2380000000	3190000000	2660000000	2000000000	1830000000	811000000	280000000	704000000	310000000	454000000	813000000	408000000
Pyridoxal	2931305	3176625	2848650	0	1483020	2580675	0	3259633	0	1502759	970087.6	1788124
Pyridoxamine	6485719	7449423	12286817	4785982	5674504	4140999	0	3853321	1571788	1266288	2976009	2200183
Pyridoxine	6739134	6198433	18105247	2218458	9932295	2537184	1465683	5398685	2456187	1896421	2671930	1652293
S-Adenosylhomocysteine	3358597	14008522	11508999	2578546	3258745	4973829	1250301	7977648	3259145	1962578	4542853	3238665
Serine	36450085	53786530	41318888	26871758	31035839	17824584	7175525	14292545	8241496	8390208	14640641	8289595
Taurine	155000000	173000000	152000000	93603714	125000000	100000000	45712078	181000000	27412436	50363273	60316452	68721927
Threonine	72569094	113000000	93832300	65947417	60293584	30410566	13154536	33067164	20269341	20611731	29257711	19802895
Tryptophan	91599612	250000000	188000000	107000000	82116463	42378301	15486455	127000000	20995173	22524364	49090030	34874549
Tyrosine	156000000	325000000	236000000	138000000	133000000	74383949	29499552	106000000	41949423	44944120	70782230	48344361
UDP-N-acetylgalactosamine	1014484	692838.8	1158541	352598	575025	662005.2	261529.5	1182733	0	226262.5	597517.4	540264.2
Valine	585000000	946000000	1150000000	515000000	1000000000	323000000	187000000	63771208	110000000	180000000	452000000	87837668
Xanthine	4045533	3633159	2168850	1724714	1964554	6044714	498917.2	7794178	0	716433.8	6620234	4145088
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Index	Quantified m/z	PubChem ID	KEGG ID	Polarity
1-Aminocyclopropanecarboxylic acid	7.6	102.055	535	C01234	Positive
1-Methyladenosine	11.3	282.1197	27476	C02494	Positive
N-Acetyl-beta-glucosaminylamine	8.01	221.1132	439454	C01239	Positive
3-Methylhistidine	6.6	170.0924	64969	C01152	Positive
4-Acetamidobutanoic acid	4.7	146.0812	18189	C02946	Positive
4-Guanidinobutanoic acid	8.1	146.0924	500	C01035	Positive
5-Methylcytosine	4.66	126.0662	65040	C02376	Positive
Adenine	4.6	136.0618	190	C00147	Positive
Allothreonine	7.7	120.0655	99289	C05519	Positive
Anserine	7.4	241.1295	112072	C01262	Positive
Arginine	13	175.119	6322	C00062	Positive
Argininosuccinic acid	10	291.1299	16950	C03406	Positive
NAD+	8	664.1164	5893	C00003	Positive
Betaine	5.6	118.0863	247	C00719	Positive
Caffeine	2.51	195.0877	2519	C07481	Positive
Carnosine	8.4	227.1139	439224	C00386	Positive
Choline	9.75	105.1148	305	C00114	Positive
Citrulline	8.6	176.103	9750	C00327	Positive
Creatine	8	132.0768	586	C00300	Positive
Creatinine	4.7	114.0662	588	C00791	Positive
Cystine	9.3	241.0311	67678	C00491	Positive
Cytidine	6.13	244.0928	6253	C00475	Positive
Alanine	7.9	90.055	5950	C00041	Positive
D-Ornithine	11.5	133.0972	71082	C00515	Positive
3-Dehydroxycarnitine	7.16	146.1176	134	C01181	Positive
Diethanolamine	7.9	106.0863	8113	C06772	Positive
Dihydrouracil	7.8	115.0502	649	C00429	Positive
Glutamine	8.1	147.0764	5961	C00064	Positive
CAR DC5:0	7.17	276.1442	71317118	0	Positive
Glutathione	8.5	308.0911	124886	C00051	Positive
Glycine	8.5	76.0393	750	C00037	Positive
Oxidized glutathione	10.5	613.1592	65359	C00127	Positive
Guanidoacetic acid	8.5	118.0611	763	C00581	Positive
Guanine	5.7	152.0567	135398634	C00242	Positive
L-Histidinol	9.77	142.0975	165271	C00860	Positive
Homoserine	7.7	120.0655	12647	C00263	Positive
Hypotaurine	8.15	110.027	107812	C00519	Positive
Hypoxanthine	5.21	137.0458	135398638	C00262	Positive
Tryptophanol	2	162.0913	10685	C00955	Positive
Inosine	5.59	269.0881	135398641	C00294	Positive
Isoleucine	5.5	132.1019	6306	C00407	Positive
Kynurenine	5.4	209.0921	161166	C00328	Positive
Carnitine	7	162.1125	10917	C00318	Positive
Ornithine	11.5	133.0972	6262	C01602	Positive
Leucine	5.3	132.1019	6106	C00123	Positive
Lysine	12.6	147.1128	5962	C00047	Positive
Methionine	5.7	150.0583	6137	C00073	Positive
N-Acetyl-D-galactosamine	6.02	222.0972	35717	C01074	Positive
N-Acetyl-D-glucosamine	6.34	222.0972	439174	C00140	Positive
N-Acetyl-mannosamine	6.04	222.0972	439281	C00645	Positive
N-Acetylneuraminic acid	7.5	310.1133	3568	C00270	Positive
N-Methylalanine	6.23	104.0706	5288725	C02721	Positive
Dimethylarginine	10.6	203.1503	123831	C03626	Positive
N-6-Trimethyllysine	11.3	189.1598	440120	C03793	Positive
N6-Isopentenyladenine	2.68	204.1244	92180	C04083	Positive
Niacinamide	3.33	123.0553	936	C00153	Positive
Nicotinic acid	4.14	124.0393	938	C00253	Positive
Norvaline	5.7	118.0863	439575	C01799	Positive
CAR 2:0	5.5	204.123	7045767	C02571	Positive
Phosphoethanolamine	9.3	142.0264	1015	C00346	Positive
Pantothenic acid	4.5	220.118	6613	C00864	Positive
Phenylalanine	4.87	166.0863	6140	C00079	Positive
Choline phosphate	8.5	184.0733	1014	C00588	Positive
Proline	6.76	116.0706	145742	C00148	Positive
Pyridoxal	4	168.0655	1050	C00250	Positive
Pyridoxamine	5.4	169.0972	1052	C00534	Positive
Pyridoxine	3.7	170.0812	1054	C00314	Positive
S-Adenosylhomocysteine	7	385.1289	439155	C00021	Positive
Serine	8.5	106.0499	5951	C00716	Positive
Taurine	8.1	126.0219	1123	C00245	Positive
Threonine	7.8	120.0655	6288	C00188	Positive
Tryptophan	5.9	205.0972	6305	C00078	Positive
Tyrosine	6.65	182.0812	6057	C00082	Positive
UDP-N-acetylgalactosamine	9	608.0889	1167	C00203	Positive
Valine	5.7	118.0863	6287	C00183	Positive
Xanthine	6.7	153.0407	1188	C00385	Positive
METABOLITES_END
#END