#METABOLOMICS WORKBENCH spinelli_lab_20251113_084720 DATATRACK_ID:6686 STUDY_ID:ST004403 ANALYSIS_ID:AN007362 PROJECT_ID:PR002783
VERSION             	1
CREATED_ON             	November 26, 2025, 2:13 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                    	Spinelli 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                   	Polar metabolomics on cell pellets and extracellular media of 4-week iPSC
ST:STUDY_TITLE                   	derived forebrain excitatory neurons generated from a FXS and CRISPR edited
ST:STUDY_TITLE                   	isogenic control.
ST:STUDY_SUMMARY                 	To assess whether FMRP influences metabolism during neuron maturation, we
ST:STUDY_SUMMARY                 	differentiated isogenic lines into forebrain excitatory neurons and profiled
ST:STUDY_SUMMARY                 	intracellular and extracellular metabolites at weeks 4. Polar metabolites during
ST:STUDY_SUMMARY                 	neuron differentiation revealed that amino acids, energy/nucleotide metabolism,
ST:STUDY_SUMMARY                 	and neurotransmitters were adversely affected in FXS cells and in the culture
ST:STUDY_SUMMARY                 	media at this stage.
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                  	Cultured cells
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           	-	cell iControl_w4_1	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD | Sample type:Cultured cells	RAW_FILE_NAME=20250110_MK_Sneha_Neuron_Basal_Metabolomics_and_Glutamine_Tracing_S01.raw
SUBJECT_SAMPLE_FACTORS           	-	cell iControl_w4_2	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD | Sample type:Cultured cells	RAW_FILE_NAME=20250110_MK_Sneha_Neuron_Basal_Metabolomics_and_Glutamine_Tracing_S02.raw
SUBJECT_SAMPLE_FACTORS           	-	cell iControl_w4_3	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD | Sample type:Cultured cells	RAW_FILE_NAME=20250110_MK_Sneha_Neuron_Basal_Metabolomics_and_Glutamine_Tracing_S03.raw
SUBJECT_SAMPLE_FACTORS           	-	cell FXS_w4_1	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS | Sample type:Cultured cells	RAW_FILE_NAME=20250110_MK_Sneha_Neuron_Basal_Metabolomics_and_Glutamine_Tracing_S04.raw
SUBJECT_SAMPLE_FACTORS           	-	cell FXS_w4_2	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS | Sample type:Cultured cells	RAW_FILE_NAME=20250110_MK_Sneha_Neuron_Basal_Metabolomics_and_Glutamine_Tracing_S05.raw
SUBJECT_SAMPLE_FACTORS           	-	cell FXS_w4_3	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS | Sample type:Cultured cells	RAW_FILE_NAME=20250110_MK_Sneha_Neuron_Basal_Metabolomics_and_Glutamine_Tracing_S06.raw
SUBJECT_SAMPLE_FACTORS           	-	media iControl_w4_1	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD | Sample type:Extracellular media	RAW_FILE_NAME=20250110_MK_Sneha_Neuron_Basal_Metabolomics_and_Glutamine_Tracing_S13.raw
SUBJECT_SAMPLE_FACTORS           	-	media iControl_w4_2	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD | Sample type:Extracellular media	RAW_FILE_NAME=20250110_MK_Sneha_Neuron_Basal_Metabolomics_and_Glutamine_Tracing_S14.raw
SUBJECT_SAMPLE_FACTORS           	-	media iControl_w4_3	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD | Sample type:Extracellular media	RAW_FILE_NAME=20250110_MK_Sneha_Neuron_Basal_Metabolomics_and_Glutamine_Tracing_S15.raw
SUBJECT_SAMPLE_FACTORS           	-	media FXS_w4_1	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS | Sample type:Extracellular media	RAW_FILE_NAME=20250110_MK_Sneha_Neuron_Basal_Metabolomics_and_Glutamine_Tracing_S16.raw
SUBJECT_SAMPLE_FACTORS           	-	media FXS_w4_2	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS | Sample type:Extracellular media	RAW_FILE_NAME=20250110_MK_Sneha_Neuron_Basal_Metabolomics_and_Glutamine_Tracing_S17.raw
SUBJECT_SAMPLE_FACTORS           	-	media FXS_w4_3	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS | Sample type:Extracellular media	RAW_FILE_NAME=20250110_MK_Sneha_Neuron_Basal_Metabolomics_and_Glutamine_Tracing_S18.raw
SUBJECT_SAMPLE_FACTORS           	-	media blank 1	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:media blank | Sample type:Media Blank	RAW_FILE_NAME=20250110_MK_Sneha_Neuron_Basal_Metabolomics_and_Glutamine_Tracing_S19.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	iPSC lines were cultured on Matrigel coated plates in mTeSR™1 (Catalog #85850)
CO:COLLECTION_SUMMARY            	with 10uM ROCK inhibitor (Y-27632). Neural induction was performed using the
CO:COLLECTION_SUMMARY            	embryoid body formation protocol from StemCell technologies. Briefly cells were
CO:COLLECTION_SUMMARY            	plated on Matrigel coated AggreWell™800 wells in STEMdiff™ Neural Induction
CO:COLLECTION_SUMMARY            	Medium + SMADi and embryoid bodies were allowed to form for 13 days followed by
CO:COLLECTION_SUMMARY            	Rosette selection as per manufactures instructions. The rosettes were plated on
CO:COLLECTION_SUMMARY            	Poly-L-Ornithine (PLO)/ laminin coated plates for 3 days and then dissociated
CO:COLLECTION_SUMMARY            	into single cells and expanded as NPCs in STEMdiff™ Neural Progenitor Medium.
CO:COLLECTION_SUMMARY            	To generate neuron precursors, NPCs were cultured in STEMdiff™ Forebrain
CO:COLLECTION_SUMMARY            	Neuron Differentiation media (Catalog #08600) for 3 days on PLO/laminin plates
CO:COLLECTION_SUMMARY            	followed by replating at a density of 135,000 cells/cm2 in PLO/laminin plates in
CO:COLLECTION_SUMMARY            	STEMdiff™ Forebrain Neuron Maturation media (Catalog #08605) with Compound E
CO:COLLECTION_SUMMARY            	for 4 weeks.
CO:SAMPLE_TYPE                   	Culture Cells and Extracellular Media
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment other than standard culturing conditions and genotypes.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For media, 10ul of sample was added to 90ul of 80% methanol and vortexed for
SP:SAMPLEPREP_SUMMARY            	10mins before spinning to collect the supernatant containing extracted
SP:SAMPLEPREP_SUMMARY            	metabolites and vacuum dried. The extract was then resuspended in LC/MS grade
SP:SAMPLEPREP_SUMMARY            	water. For extraction from cell pellets from in-vitro cultures, samples were
SP:SAMPLEPREP_SUMMARY            	incubated on dry ice with cold 80% methanol. The extracts were spun down and the
SP:SAMPLEPREP_SUMMARY            	supernatant was vacuum 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	log2FC(peak area)
MS_METABOLITE_DATA_START
Samples	cell iControl_w4_1	cell iControl_w4_2	cell iControl_w4_3	cell FXS_w4_1	cell FXS_w4_2	cell FXS_w4_3	media blank 1	media iControl_w4_1	media iControl_w4_2	media iControl_w4_3	media FXS_w4_1	media FXS_w4_2	media FXS_w4_3
Factors	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD | Sample type:Cultured cells	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD | Sample type:Cultured cells	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD | Sample type:Cultured cells	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS | Sample type:Cultured cells	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS | Sample type:Cultured cells	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS | Sample type:Cultured cells	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:media blank | Sample type:Media Blank	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD | Sample type:Extracellular media	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD | Sample type:Extracellular media	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:TD | Sample type:Extracellular media	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS | Sample type:Extracellular media	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS | Sample type:Extracellular media	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS | Sample type:Extracellular media
2',3' cyclic AMP	13087187.47	26412872.97	10270931.67	17521848.53	13679320.75	11866928.03	1250787.416	22373815.98	28702194.67	18426402.83	32898980.09	15548515.52	44222197.15
2-Hydroxybutyric acid	2692702.008	4108525.541	2108179.965	2041618.3	2884302.237	1767707.677	830964.4168	26125696.76	18233654.99	6031128.141	6990109.367	3000614.808	5105869.434
2-Oxoglutaric acid	7587032.125	11224431.78	10061151.05	11782911.7	6446630.844	5582564.635	742437.4481	2707501.345	3238169.616	2879598.529	3293920.97	1093925.536	2647993.523
3',5' cyclic AMP	13079164.16	26390974.8	10264184.6	17503035.69	13662726.17	11847633.69	1245112.752	21894533.9	28169614.44	18008807.43	32564521.22	15390531.07	43459291.29
3-Hydroxybenzaldehyde	35177178.61	64609444.34	54411461.94	105306633.2	103354283.1	132952658.3	0	0	0	0	0	0	0
3-Methyl-2-oxovaleric acid	13084127.22	21368867.23	13016366.41	24825681.3	26092722.52	27931612.88	705444.3776	405490890.5	361637336.1	262496016.7	380436657.5	243910525.9	377899321.6
3-Phosphoglyceric acid	1161708.413	2708660.702	2340205.463	366516.801	1696540.076	682344.9481	0	0	0	0	0	0	0
4-Hydroxybenzaldehyde	35177178.61	64609444.34	54411461.94	105306633.2	103354283.1	132952658.3	0	0	0	0	0	0	0
ADP	8896826.613	18479675.66	9148048.31	10902558.7	11965880.35	6776602.751	98873.86254	281389.7338	343908.1415	-32683.39866	771969.8686	131043.4809	-3414.303518
ADP-glucose	416930.1246	935383.2593	617518.8423	1223883.697	1409312.42	737407.2149	0	0	0	0	0	0	0
AMP	5761310.125	9203107.938	6634651.413	5319739.727	5759448.741	3114739.155	249936.565	410097.0196	676606.5541	290411.4136	1286291.516	143964.7658	107134.9358
Aspartic acid	429841952.5	613973741.6	309216493.5	201590293.9	212102305.6	155360109.8	2142557.952	33750.69641	1623929.619	-125254.8511	1339523.633	-1044533.601	1146938.929
ATP	39334384.19	110437260.9	53144580.59	74137653.49	88785921.37	34827463.26	0	0	0	0	0	0	0
CDP	99545.80116	209080.5895	190323.1893	90618.2297	104439.4865	36703.3114	0	0	0	0	0	0	0
CDP-Ethanolamine	4722319.469	8704926.136	5593523.771	5983183.907	5985024.686	4832488.897	0	0	0	0	0	0	0
Cellobiose	102462271.8	49026992.13	32078604.37	29787631.21	37659336.87	23757167.68	34019953.58	-16444198.49	62614504.21	-12172656.72	96367700.27	-3199688.312	-9418452.088
Citramalic acid	44660295.04	59361964.32	52414423.1	32854581	32817265.5	25967964	1026428.023	1045112.777	2747540.099	1803882.829	167466.019	-438468.377	1169589.606
Citric acid	83251296.61	173211695.9	219935818.9	291817418.6	265310255.4	303913470.1	7104506.617	98634426.13	110256547	66307042.41	35896537.71	8846035.121	32795601.96
CTP	706966.7942	2191105.649	1049103.588	1087681.698	1543699.143	526994.0249	0	0	0	0	0	885.3326387	0
dCMP	24821.71532	31995.94057	75877.86483	175159.129	193371.4464	69774.6039	0	0	0	0	0	0	0
Deoxyguanosine	324531.2525	132641.0645	371138.2526	459630.6266	531216.4292	865718.1869	116688.1624	-90226.4468	-100535.3256	-116688.1624	-116688.1624	-91154.20605	-62805.35566
Diacetyl	983134.4444	1896752.378	2117032.4	3197104.774	2712305.397	3865681.876	0	1659725.445	2005589.21	1628724.271	633193.8099	239798.3106	803078.7056
D-Tagatose	102273400.7	195769124.6	172572575.4	398289550.3	242125071.8	239276759.9	8879338.575	-1238291.422	1275029.186	-742327.9947	-841112.1221	-3571459.942	-865334.1752
dUMP	182818.7007	204692.148	69539.6385	138963.1929	156295.957	92179.8235	0	0	0	0	0	0	0
Folic acid	104959.9133	92920.53296	88818.7457	121649.5765	144329.1323	217561.3433	11639437.54	9887657.032	7861689.451	4205925.289	3643747.707	-6770886.658	7054011.907
Fructose 6-phosphate	735915.7275	1032872.235	1311930.437	5181839.462	2943018.571	5119225.542	0	0	0	0	0	0	0
Fumaric acid	19052385.84	31979555.61	22171272.64	21475227.22	17733240.97	19530765.73	2610058.229	1366848.282	1409127.507	1497631.724	126683.3021	-954517.2711	274966.8409
Galactitol	93916083.69	59651015.7	33903996.66	28499961.42	33259631.79	19454157.59	19311887.09	-4620966.371	79476051.67	-1650338.932	89338222.33	25884100.08	4107126.14
Galactose	102273400.7	195769124.6	172572575.4	398289550.3	242125071.8	239276759.9	9583237.336	-1942190.183	-576492.4823	-1446226.756	-1545010.883	-4275358.703	-1569232.937
Galactose 1-phosphate	2068425.577	3143675.286	2908657.277	9065955.678	4464721.762	4145544.127	51943.39687	150068.0085	89475.69352	101967.2581	166264.4716	-29991.54472	-3610.77132
Galacturonic acid	31692495.34	27914668.87	25414121.92	34680332.23	42600137.97	56981950.08	1152940515	-1018450.987	-7945912.707	-179635461.6	-94615732.87	-557069502.4	-62176661.72
gamma-Aminobutyric acid	74198393.53	126752385.4	95749614.53	78753642.38	70891276.76	62423832.59	275464.3677	70929.69525	719524.4196	68190.12692	579116.5012	33362.57319	91183.5142
GDP	542043.6317	931664.1899	630477.8118	475558.4427	1456095.34	257868.773	0	0	0	0	0	0	0
GDP-mannose	18916.7124	69548.93076	66831.31035	926596.237	423384.6528	715120.6393	0	0	0	0	0	0	0
Gluconic acid	52029246.54	108294149.1	83696904.25	153368738.6	128198928	73952259.01	2572886.421	9670540.408	6722173.393	4203424.279	2627199.488	32374.1499	257426.8935
Glucosamine 6-phosphate	2132120.549	3937198.447	2643056.269	4329481.349	4535258.476	3358426.446	0	0	0	0	0	0	0
Glucose	102273400.7	195769124.6	172572575.4	398289550.3	242125071.8	239276759.9	9583237.336	-1942190.183	-397577.2419	-1446226.756	-1545010.883	-4275358.703	-1569232.937
Glucose 1-phosphate	1697121.763	2440824.194	2310082.837	5756688.29	4464721.762	3739204.518	51943.39687	104228.4263	54593.78921	55408.52549	166264.4716	-29991.54472	-3610.77132
Glucose 6-phosphate	1642147.402	2471355.722	2293173.838	5497478.23	3908151.264	3640219.278	51943.39687	104228.4263	62831.0918	59800.27897	142190.7538	-29991.54472	-3610.77132
Glucuronic acid	31692495.34	27946525.33	25443722.72	34730967.93	42545287.68	56924838	1154715766	-170412678.9	-176103465.7	-312419516.2	-94264178.28	-568323266.9	-67357485.06
Glutamic acid	602646611.5	1023291286	781666919.4	666024125.1	609436611.2	555383522.2	2094989.744	106290.0782	4875156.915	842137.8694	6616889.471	-554227.5083	1016603.093
Glyceric acid	871497.4948	1578346.295	1060495.157	1720640.854	1530011.493	2019085.073	2024531.618	5967010.854	5864066.753	2927271.675	1810879.827	-163362.6965	1911314.115
GMP	929724.8081	1218002.001	691589.2691	500467.8864	560690.8954	236094.6496	0	0	0	0	0	0	0
Guanosine	471607.1091	523752.0799	417408.0144	644413.4258	609337.2201	605099.5704	42284.35257	173745.415	121891.7746	67489.65058	99559.10825	13176.54994	764526.2584
Homovanillic acid	1001017.738	2521735.41	3377066.923	5203126.365	4433087.257	3300700.252	432898.5034	4752934.013	3542180.644	1374659.142	1810795.947	757149.8282	1286719.494
Hydroxyphenyllactic acid	1304422.722	2521735.41	3092648.445	5203126.365	4433087.257	3240865.106	497714.8637	4688117.652	3477364.284	3136811.861	1745979.587	786475.672	1221903.134
IMP	769324.8861	1425942.974	888007.0944	736634.3288	866554.2844	339268.3841	0	51292.15904	1053.77322	0	12082.02764	0	0
Isocitric acid	89774070.51	224596405.1	219935818.9	352586192	283283137.3	306924583.9	7104506.617	98634426.13	110256547	66307042.41	35896537.71	8846035.121	32795601.96
Lactic acid	7239835.749	19933986.45	22555306.42	66219136.81	42473626.66	93580762.86	21754054.13	68747241.61	116685892.1	300135122.6	491387006.8	187036677.2	655124734.7
Lactose	102462271.8	49026992.13	32078604.37	29787631.21	37659336.87	23757167.68	34019953.58	-16444198.49	62614504.21	-12172656.72	96367700.27	-3199688.312	-9418452.088
Maleic acid	15739270.09	22561473.47	15107919.63	25786822.84	23779300.11	20247821.77	194643.3118	359615.9937	397101.4615	224476.6766	576847.1115	329143.293	581244.1988
Malic acid	175081826.6	296933310.4	202752321.3	191453582.8	155216847.9	177935560.6	15092708.02	19272532.46	20820880.09	25184781.12	10219551.52	3492351.386	8813754.16
Malonic acid	2415662.261	2176543.022	2200230.825	2108598.536	2297173.758	2197298.419	14244592.31	473089.1557	865321.3584	-2885189.254	12797743.79	-5243245.342	-1399136.828
Mannitol	93916083.69	59651015.7	33903996.66	28499961.42	33259631.79	19454157.59	19311887.09	-4620966.371	79476051.67	-1650338.932	89338222.33	25884100.08	4107126.14
Mannose 6-phosphate	1682597.351	2463882.555	2285209.817	5724764.88	3906425.117	3673545.687	51943.39687	112689.0703	58934.49155	54597.26798	166264.4716	-30300.96624	-841.2344073
Meso-tartaric acid	1369029.036	1666536.496	1692164.476	4043053.645	2595698.94	3173347.678	197505.8238	264846.9116	618718.8656	20533.65779	432995.7708	-106540.4954	439674.4479
Methylacetoacetic acid	2637536.199	4886129.504	2442110.13	5294593.299	4295768.5	3785470.018	32061.2033	65737433.99	49817035.66	31393097.06	63168095.57	35733499.19	44736524.38
Methylmalonic acid	8102632.965	14245660.36	9608256.345	19146590.32	16168394.09	15345268.91	0	0	0	0	0	0	0
N-Acetylaspartic acid	1205488875	2650540478	2035435129	4297458138	4160755129	3750540973	726919.2209	64938033.45	68776743.81	47845810.74	99524867.15	47811744.18	90935764.35
N-Acetylglutamic acid	61304436.1	82092914.18	96834103.54	118391296	99387009.6	103699715.6	227208.7894	6534072.119	6222061.417	4007068.079	4454379.326	2039544.454	3362699.381
N-Acetylglycine	4251849.334	5725108.824	5110590.679	4808850.951	4237383.941	4590850.674	9174.444709	228339.5401	223889.7089	149352.8666	54167.72946	16508.67936	46163.3594
N-Acetylserine	45219845.93	72909656.4	63150358.81	56751664.15	49832044.32	34330363.7	0	0	0	0	0	0	0
NADH	14218.0465	29652.95155	24754.55276	81722.68936	25194.7068	34936.34224	0	0	0	0	1484.097688	0	0
N-Methyl-D-aspartic acid	602646611.5	914620995.5	776621429.7	647980285.6	588271482.5	540481427	2094989.744	106290.0782	4875156.915	842137.8694	6616889.471	-591648.4491	1016603.093
N-Methyl-glutamic acid	28560224.95	58801688.91	65036272.82	56894589.45	46434496.97	42178437.51	1076034.243	7952183.24	7646012.644	2901415.25	2780149.298	1080607.018	2724793.715
O-Acetylserine	45219845.93	72812594.72	61361162.13	56272224.51	49084425.9	34867500.2	0	0	0	0	0	0	0
Oxalic acid	4439098.087	3781597.871	3645725.143	3478533.762	2983797.343	3640916.743	2771796.234	12680085.93	12803129.78	8516900.154	3334011.383	165864.7157	3557622.743
Oxaloacetic acid	376119.2577	382622.1896	359017.858	170916.0549	162975.0127	68095.50758	41962.86611	1424933.268	1411138.157	666503.2391	562296.2674	52286.21339	83538.79059
Phosphocreatine	26830557.52	50403807.79	33888981.42	39411628.94	36270381.36	37407067.09	0	0	0	0	0	0	0
Phosphoenolpyruvic acid	517783.9521	1202667.732	1138589.864	345359.7028	550820.3222	296857.8391	0	0	0	0	0	0	0
Phosphoserine	1807450.657	1692655.158	1007921.672	53505.34341	251709.2143	70407.12321	0	0	0	0	0	0	0
Psicose	102273400.7	195769124.6	172572575.4	398289550.3	242125071.8	239276759.9	9583237.336	-1942190.183	571130.4244	-1446226.756	-1545010.883	-4275358.703	-1569232.937
Pyroglutamic acid	39391213.13	60252624.5	36242508.56	51975039.78	57142413.08	48191835.58	9997952.827	251555949.1	244516752.9	169255930.3	246438962	117722283.2	239703100.4
Pyruvic acid	637867.7888	561600.8207	176273.1637	871276.155	273867.0586	1489875.462	44764110.47	-41472003.96	-39677189.81	-36443523.62	-36440989.32	-41388428.24	-31919825.71
Sorbose	102273400.7	195769124.6	172572575.4	398289550.3	242125071.8	239276759.9	9583237.336	-1942190.183	571130.4244	-1446226.756	-1545010.883	-4275358.703	-1569232.937
Succinic acid	8102632.965	14245660.36	9608256.345	19146590.32	16168394.09	15345268.91	123983.7302	885218.8864	1079879.115	417471.5707	772476.9568	1430875.421	1097079.558
Tartaric acid	1369029.036	1666536.496	1692164.476	4043053.645	2595698.94	3173347.678	197505.8238	542678.682	618718.8656	20533.65779	432995.7708	-106540.4954	439674.4479
UDP-glucuronic acid	212757.22	840980.6195	354796.8949	838138.3889	781135.0963	384557.6833	0	0	0	0	0	0	0
Uridine	3559925.24	4462688.873	2669373.781	1548681.166	1783240.058	2187402.614	343783.7207	44348449.26	37448973.29	14238580.04	14388768.97	7717571.071	15469320.49
UTP	3242932.131	8951877.439	4247710.982	5585221.379	6658285.757	2924955.022	0	3102.691143	845.0772988	0	3619.433135	0	0
Valeric acid	72210075.1	125240198.2	87330239.14	104962617.9	124212276	135519634.7	1563073.539	42685347.76	26206387.08	12019011.05	11711271.96	7234078.574	11706583.11
Xanthosine	1618024.031	2569749.055	1741923.57	1892710.809	1274857.418	1602411.52	7508.530521	2273047.676	1817956.839	1188518.481	1015438.357	380142.7431	3349960.82
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention index	Quantified m/z	PubChem ID	KEGG ID	Polarity
2',3' cyclic AMP	5	328.04524	101812	C02353  	Negative
2-Hydroxybutyric acid	5.2	103.04007	11266	C05984	Negative
2-Oxoglutaric acid	9.3	145.01425	51	C00026	Negative
3',5' cyclic AMP	5	328.04524	6076	C00575	Negative
3-Hydroxybenzaldehyde	0	121.0295	5967	C03067	Negative
3-Methyl-2-oxovaleric acid	2.5	129.05572	47	C00671	Negative
3-Phosphoglyceric acid	10	184.98566	724	C00597	Negative
4-Hydroxybenzaldehyde	3.4	121.0295	126	C00633	Negative
ADP	8.7	426.02214	6022	C00008	Negative
ADP-glucose	10.3	588.07496	16500	C00498	Negative
AMP	8	346.05581	6083	C00020	Negative
Aspartic acid	8.6	132.03023	5960	C00049	Negative
ATP	9.5	505.98847	5957	C00002	Negative
CDP	10.2	402.0109	6132	C00112	Negative
CDP-Ethanolamine	9.5	445.0531	123727	C00570	Negative
Cellobiose	8.3	341.10893	10712	C06422	Negative
Citramalic acid	8.7	147.0299	441696	C00815	Negative
Citric acid	10.6	191.01973	311	C00158	Negative
CTP	10.75	481.97723	6176	C00063	Negative
dCMP	8.8	306.04966	13945	C00239	Negative
Deoxyguanosine	5.5	266.08948	187790	C00330	Negative
Diacetyl	10.5	85.0295	650	C00741	Negative
D-Tagatose	9.4	179.05611	439312	C00795	Negative
dUMP	7.8	307.03368	65063	C00365	Negative
Folic acid	10.97	440.1324	135398658	C00504	Negative
Fructose 6-phosphate	9.5	259.02244	69507	C00085	Negative
Fumaric acid	9.5	115.00368	444972	C00122	Negative
Galactitol	7.5	181.07176	11850	C01697	Negative
Galactose	9.69	179.05611	439357	C00984	Negative
Galactose 1-phosphate	10.03	259.02244	123912	C00446	Negative
Galacturonic acid	9.5	193.03538	84740	C08348	Negative
gamma-Aminobutyric acid	8.5	102.05605	223130	C00334	Negative
GDP	10.5	442.01705	135398619	C00035	Negative
GDP-mannose	11	604.06988	135398627	C00096	Negative
Gluconic acid	7.6	195.05103	10690	C00257	Negative
Glucosamine 6-phosphate	9	258.03843	439217	C00352	Negative
Glucose	9.5	179.05611	5793	C00267	Negative
Glucose 1-phosphate	9.94	259.02244	65533	C00103	Negative
Glucose 6-phosphate	10	259.02244	5958	C00092	Negative
Glucuronic acid	9.5	193.03538	94715	C00191	Negative
Glutamic acid	8.5	146.04588	33032	C00025	Negative
Glyceric acid	6.7	105.01933	439194	C00258	Negative
GMP	9.9	362.05072	135398631	C00144	Negative
Guanosine	6.5	282.08439	135398635	C00387	Negative
Homovanillic acid	4.74	181.05063	1738	C05582	Negative
Hydroxyphenyllactic acid	4.9	181.05063	9378	C03672	Negative
IMP	9.5	347.03982	135398640	C00130	Negative
Isocitric acid	10.8	191.01973	1198	C00311	Negative
Lactic acid	5.36	89.02442	107689	C00186	Negative
Lactose	8.3	341.10893	6134	C01970	Negative
Maleic acid	8.67	115.00368	444266	C01384	Negative
Malic acid	9.5	133.01425	222656	C00149	Negative
Malonic acid	9.5	103.00368	867	C00383	Negative
Mannitol	7.5	181.07176	6251	C00392	Negative
Mannose 6-phosphate	10.17	259.02244	439198	C00275	Negative
Meso-tartaric acid	10.34	657.73469	447315	C00552	Negative
Methylacetoacetic acid	3	115.04007	7757	0	Negative
Methylmalonic acid	8.8	117.01933	487	C02170	Negative
N-Acetylaspartic acid	8.5	174.0408	65065	C01042	Negative
N-Acetylglutamic acid	8.2	188.05645	70914	C00624	Negative
N-Acetylglycine	5.49	116.03532	10972	0	Negative
N-Acetylserine	6	146.04588	65249	0	Negative
NADH	7.7	664.11749	439153	C00004 	Negative
N-Methyl-D-aspartic acid	8.5	146.04588	22880	C12269	Negative
N-Methyl-glutamic acid	8.5	160.06153	439377	C01046	Negative
O-Acetylserine	5.94	146.04588	99478	C00979	Negative
Oxalic acid	10.4	88.98803	971	C00209	Negative
Oxaloacetic acid	9	130.9986	970	C00036	Negative
Phosphocreatine	9	210.02853	587	C02305	Negative
Phosphoenolpyruvic acid	10.2	166.9751	1005	C00074	Negative
Phosphoserine	9.4	184.00165	68841	C01005	Negative
Psicose	9.6	179.05611	90008	C06468	Negative
Pyroglutamic acid	5.6	128.03532	7405	C01879	Negative
Pyruvic acid	4.5	87.00877	1060	C00022	Negative
Sorbose	9.5	179.05611	6904	C01452	Negative
Succinic acid	8.8	117.01933	1110	C00042	Negative
Tartaric acid	10.1	149.00916	444305	C00898	Negative
UDP-glucuronic acid	11.5	579.02701	17473	C00167	Negative
Uridine	4.8	243.06226	6029	C00299	Negative
UTP	10.6	482.96125	6133	C00075	Negative
Valeric acid	3.01	101.0608	7991	C00803	Negative
Xanthosine	6.7	283.06841	64959	C01762	Negative
METABOLITES_END
#END