#METABOLOMICS WORKBENCH spinelli_lab_20251113_065311 DATATRACK_ID:6680 STUDY_ID:ST004398 ANALYSIS_ID:AN007352 PROJECT_ID:PR002783
VERSION             	1
CREATED_ON             	November 20, 2025, 5:37 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 neural progenitor cells (NPCs) generated using the dual
ST:STUDY_TITLE                   	SMAD inhibition method from FXS and TD induced pluripotent stem cells (iPSCs).
ST:STUDY_SUMMARY                 	Extract, measure, analyze polar metabolites from neural progenitor cells (NPCs)
ST:STUDY_SUMMARY                 	generated using the dual SMAD inhibition method from FXS and TD induced
ST:STUDY_SUMMARY                 	pluripotent stem cells (iPSCs).
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           	-	SC173_1	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_01.raw
SUBJECT_SAMPLE_FACTORS           	-	SC173_2	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_02.raw
SUBJECT_SAMPLE_FACTORS           	-	SC173_3	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_03.raw
SUBJECT_SAMPLE_FACTORS           	-	CTR2-20_1	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_04.raw
SUBJECT_SAMPLE_FACTORS           	-	CTR2-20_2	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_05.raw
SUBJECT_SAMPLE_FACTORS           	-	CTR2-20_3	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_06.raw
SUBJECT_SAMPLE_FACTORS           	-	FXS848_1	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_07.raw
SUBJECT_SAMPLE_FACTORS           	-	FXS848_2	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_08.raw
SUBJECT_SAMPLE_FACTORS           	-	FXS848_3	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_09.raw
SUBJECT_SAMPLE_FACTORS           	-	SC128_1	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_10.raw
SUBJECT_SAMPLE_FACTORS           	-	SC128_2	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_11.raw
SUBJECT_SAMPLE_FACTORS           	-	SC128_3	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20250811_TD_Sneha_NPC_FXSvsControl_MK_12.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:SAMPLE_TYPE                   	Cultured cells
#TREATMENT
TR:TREATMENT_SUMMARY             	To generate neuron precursors, NPCs were cultured in STEMdiff™ Forebrain
TR:TREATMENT_SUMMARY             	Neuron Differentiation media (Catalog #08600) for 3 days on PLO/laminin plates
TR:TREATMENT_SUMMARY             	followed by replating at a density of 135,000 cells/cm2 in PLO/laminin plates in
TR:TREATMENT_SUMMARY             	STEMdiff™ Forebrain Neuron Maturation media (Catalog #08605) with Compound E
TR:TREATMENT_SUMMARY             	for 4 weeks.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For extraction from cell pellets from in-vitro cultures, samples were incubated
SP:SAMPLEPREP_SUMMARY            	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	Peak area
MS_METABOLITE_DATA_START
Samples	SC173_1	SC173_2	SC173_3	SC128_1	SC128_2	SC128_3	CTR2-20_1	CTR2-20_2	CTR2-20_3	FXS848_1	FXS848_2	FXS848_3
Factors	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:TD	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS	Sample source:Male Homo sapien neural progenitor cells (NPCs) | Genotype:FXS
2',3' cyclic AMP	641275.6	651685	557527	472610.1	522698.5	518993.7	341260.6	492987.8	618204	694038.6	978246.2	533542.6
2-Hydroxybutyric acid	1928607	2225345	2259901	2944049	3200765	3802117	1239759	1784662	2011671	5547385	5698509	4293105
2-Oxoglutaric acid	31547974	31995575	36950958	73599798	78457765	77199587	43343091	43072633	52143914	1.16E+08	1.13E+08	96761856
2-Phosphoglyceric acid	26747420	28558944	25534885	15334272	19035971	15503808	36410605	34081155	44063012	59139600	61054470	42907274
3',5' cyclic AMP	641275.6	651685	557527	472610.1	522698.5	518993.7	341217.1	492987.8	618204	694038.6	978246.2	533542.6
3-Hydroxymethylglutaric acid	73320471	71474549	70381468	83292893	1.01E+08	1.02E+08	43700954	60013674	69615961	1.42E+08	1.48E+08	1.11E+08
3-Methyl-2-oxovaleric acid	30900408	26386878	29816923	20479765	22436770	22224885	36152641	34137244	39979812	42158775	46597004	27779091
3-Phosphoglyceric acid	26049210	28048026	26029982	15549106	18864242	15103816	37037896	34673831	46232721	61806800	62078476	44609762
3-Sulfino-alanine	25984853	24025410	21447782	12457557	16803466	14929398	20876135	29184185	28315866	16440671	16302655	13248010
4,5-Dihydroorotic acid	1314663	1064683	1489384	1816417	2240660	2497428	633252.4	596372.6	882560.9	952951.7	1235871	963686.6
ADP	28709074	23005872	25409577	31531301	37029579	24926508	42815250	35797216	45628538	44888176	61305048	36606478
ADP-glucose	2417168	2368153	2649304	3971584	4960530	3495375	1884002	1352052	2209748	2679621	2984199	1742179
ADP-ribose	40324.02	70494.94	51757.7	79073.82	75549.03	116269.7	70477.18	58147.59	61493.42	68755.4	117467.8	68764.92
AMP	11678922	10982178	10607595	26781652	36043116	34025172	30477710	18857940	20324776	31439700	36828886	24078968
Aspartic acid	3.36E+08	3.22E+08	3.07E+08	2.06E+08	2.60E+08	2.47E+08	1.73E+08	1.96E+08	1.88E+08	2.42E+08	2.70E+08	2.29E+08
ATP	3.37E+08	3.03E+08	3.87E+08	2.07E+08	2.76E+08	2.00E+08	1.74E+08	1.25E+08	2.22E+08	1.98E+08	2.45E+08	1.42E+08
CDP	758770	540448.3	657820.2	829201.8	1101301	639018.2	1466794	1296970	1531830	1895413	2142251	1469513
CDP-Ethanolamine	30095495	29643938	29413135	18785714	21990043	20910897	31011575	39998907	46596527	29302267	28776563	21408788
Cellobiose	4442548	3793069	3724381	3622099	6017713	4301968	3050238	2358442	2559012	2917648	3209963	2503328
CTP	12364953	11801956	14222455	8584654	11945686	8714426	6703083	5356959	8707765	9950861	13102509	6449605
dAMP	283580.1	205888.9	297020	189582.7	253439.5	297812.3	193541.6	112926	217961.2	257073.8	554822.5	198484.5
dATP	1264604	1166948	1591080	1217786	1611308	1009306	773789	549165.2	1108183	1389854	1828352	942072.3
dCMP	1524220	2027297	1959616	180381.9	246390	236514.3	291086.5	796344.8	944056.3	390672.7	325510.6	378371.1
Deoxycytidine	2663847	2542655	2095710	11641099	13509205	13924944	2305909	2907614	2839374	4909817	5931804	4280469
Dihydroxyacetone phosphate	20229918	18076272	18395877	12401721	18530091	17499049	14823481	17260717	19108428	16341212	17654212	13366085
D-Tagatose	70587346	59756891	56570932	14513924	26733206	25221962	11400598	18142355	16913412	12597864	19749842	12732130
dTMP	1810317	1795782	1603428	6196247	7301868	7261238	2236979	3082101	3428869	3015708	3046458	1803517
dUMP	95622.37	139154	79335.99	58516.85	71584.89	64437.62	18754.85	23825.25	54716.08	120949.7	107700	91315.59
Folic acid	237379.4	169898.4	184289.7	181423.9	147116.9	137856.1	389818.8	285915.4	331487.2	300378.7	251609.7	150101.7
Fructose 1,6-bisphosphate	1.48E+08	1.33E+08	1.48E+08	1.49E+08	1.82E+08	1.33E+08	1.28E+08	1.02E+08	1.53E+08	1.08E+08	1.25E+08	65448628
Fructose 6-phosphate	37156541	32799716	34823235	22421690	28209074	28682116	19828791	24894584	26831680	23563132	26203939	18940481
Fumaric acid	70292336	66218995	64142264	69255540	82325391	79948085	57295119	74537693	78348044	1.01E+08	1.10E+08	87093601
Galactitol	27418792	25265547	23181981	21519864	25419572	26345478	30227932	39740349	44916973	43136028	48048282	32574414
Galactose	70587346	59756891	56570932	14513924	26733206	25221962	11400598	18142355	16913412	12597864	19749842	12732130
Galactose 1-phosphate	39297030	37598898	41006284	27847994	34547049	36061694	22435774	25946911	29918034	23704522	24364461	17407545
gamma-Aminobutyric acid	50787703	47624676	45314351	67889052	86783882	79937168	45214750	53170195	53060982	82250844	96084967	72938544
GDP	1534244	2022605	1327768	1585424	2058216	1046052	2462320	1672505	2234970	1811331	3095347	1633015
GDP-mannose	4986946	4537586	5205530	2888293	3995578	2914183	3192845	2567203	4098195	3597431	3813891	2081505
Gluconic acid	1.94E+08	1.85E+08	1.59E+08	43734323	57538975	55359651	61065868	78634317	94593175	1.13E+08	1.30E+08	78883679
Glucosamine 6-phosphate	3265137	3019773	3101563	4541030	4880925	4975473	3596977	3873061	4518069	6994273	7097308	5839339
Glucose	70587346	59756891	56570932	14513924	26733206	25221962	11400598	18142355	16913412	12597864	19749842	12732130
Glucose 1-phosphate	39297030	37598898	41006284	27847994	34547049	36061694	22435774	25946911	29918034	23704522	24364461	17407545
Glucose 6-phosphate	39297030	37598898	41006284	27847994	34547049	36061694	22435774	25946911	29918034	23704522	24364461	17407545
Glutamic acid	5.38E+08	5.03E+08	4.80E+08	7.71E+08	9.59E+08	9.11E+08	5.00E+08	5.93E+08	5.81E+08	9.14E+08	1.06E+09	8.10E+08
Glyceric acid	2004577	2267904	1671535	619769.8	1381040	1148799	1642482	1841248	2070177	1757925	1633689	1210886
GMP	863275.5	842398.9	833619.3	2348982	2684096	2486815	1503621	1504308	1715868	2505480	2998316	2048011
Guanosine	694373.9	773259.1	669735.2	9966279	12704138	12457473	345387.1	246136.5	275731.1	6420619	7506636	4725004
Gulose	4103430	2852154	5402540	2747177	4216031	3615150	3982032	7728888	7887767	6981110	6529697	6019648
Homovanillic acid	8574339	7971113	7855559	4652524	6431675	6696865	3179002	4791000	6057763	8294924	10067885	6446382
Hydroxyphenyllactic acid	8574339	7971113	7855559	4652524	6431675	6696865	3179002	4791000	6057763	8294924	10067885	6446382
IMP	1704085	1594866	1643982	1553811	1650314	1776766	2182520	3126006	3483373	2604262	2808336	2031493
Isocitric acid	4.68E+08	5.12E+08	4.93E+08	5.81E+08	6.43E+08	6.33E+08	3.72E+08	4.81E+08	4.94E+08	7.57E+08	7.55E+08	6.11E+08
Itaconic acid	39268827	44167701	36698152	12890026	17832711	18075060	46540663	75128215	76823896	30124177	37133944	29567048
Lactic acid	1.50E+09	1.43E+09	1.42E+09	1.61E+09	1.86E+09	1.89E+09	1.54E+09	2.03E+09	2.15E+09	2.03E+09	2.14E+09	1.52E+09
Lactose	4442548	3793069	3724381	3622099	6017713	4301968	3050238	2358442	2559012	2917648	3209963	2503328
Maleic acid	21203044	18766966	18618108	12651780	15585579	14662284	15815754	18185383	19821939	17569912	20034429	13189214
Malic acid	7.04E+08	6.73E+08	6.73E+08	6.87E+08	8.40E+08	8.19E+08	5.81E+08	7.53E+08	7.94E+08	1.00E+09	1.10E+09	8.66E+08
Maltose	4442548	3793069	3724381	3622099	6017713	4301968	3050238	2358442	2559012	2917648	3209963	2503328
Mannitol	27418792	25265547	23181981	21519864	25419572	26345478	30227932	39740349	44916973	43136028	48048282	32574414
Mannose	4103430	2852154	5402540	2747177	4216031	3615150	3982032	7728888	7887767	6981110	6529697	6019648
Mannose 6-phosphate	39297030	37598898	41006284	27847994	34547049	36061694	22435774	25946911	29918034	23704522	24364461	17407545
Melibiose	4442548	3793069	3724381	3622099	6017713	4301968	3050238	2358442	2559012	2917648	3209963	2503328
Meso-tartaric acid	973283.6	885473.9	1031134	1085923	1651297	1228333	432122	707837.3	617804.9	649579.4	563004	681588.7
Methylacetoacetic acid	4089269	4038736	4452966	3126550	4087644	3920607	5045198	5274549	5843217	6707242	8554429	5007377
Methylmalonic acid	10922522	10133378	12438221	12834503	15195692	18978712	11487748	17344109	16875779	21062444	22725895	15192341
N-Acetylalanine	17728085	16255685	16300552	12352206	15836386	14477950	9306507	12781995	14565043	22070562	23227127	16476533
N-Acetylaspartic acid	2.73E+09	2.59E+09	2.51E+09	2.03E+09	2.50E+09	2.42E+09	1.94E+09	2.40E+09	2.44E+09	2.46E+09	2.65E+09	2.05E+09
N-Acetylcysteine	7902417	7401504	6592452	3873481	4459459	4302634	5930486	5990364	4309035	7633205	8737953	6042259
N-Acetylglutamic acid	68310833	67321153	60969638	1.11E+08	1.44E+08	1.43E+08	44328306	58341560	61879457	1.08E+08	1.19E+08	97197208
N-Acetylmethionine	38379668	37113565	32396565	23180808	28299499	27625943	20867701	30226172	34944985	46027687	53954322	34495940
N-Acetylserine	1.91E+08	1.84E+08	1.74E+08	1.03E+08	1.22E+08	1.20E+08	1.07E+08	1.36E+08	1.55E+08	1.71E+08	1.78E+08	1.33E+08
NADH	740771	209268.3	253099.3	1613229	1854939	1199324	8828707	8179296	12869083	15099672	13848539	10526538
N-Formylmethionine	5457561	5633700	5827295	4335728	5305128	4908245	2686565	4106415	4863372	6187603	6231651	4883883
Nicotinamide purin-6-ol-dinucleotide	18783.48	35295.28	25947.06	16838.04	9317.068	9226.779	18382.98	22153.76	13234.48	29008.34	33427.72	26305.06
N-Methyl-D-aspartic acid	5.38E+08	5.03E+08	4.80E+08	7.71E+08	9.59E+08	9.11E+08	5.00E+08	5.93E+08	5.81E+08	9.14E+08	1.06E+09	8.10E+08
O-Acetylserine	1.91E+08	1.84E+08	1.74E+08	1.03E+08	1.22E+08	1.20E+08	1.07E+08	1.36E+08	1.55E+08	1.71E+08	1.78E+08	1.33E+08
Oxalic acid	6550502	6489061	5739816	5543247	4309714	5539741	7204605	10411230	10255253	5062540	6812875	5200441
Palatinose	4442548	3793069	3724381	3622099	6017713	4301968	3050238	2358442	2559012	2917648	3209963	2503328
Phosphocreatine	31706939	33256238	30931663	24070839	27923543	27696995	24430974	31040085	34826293	50531052	51488019	37893734
Phosphoenolpyruvic acid	10534426	10136676	10177797	5448792	6480679	5920289	10398508	9909655	12155260	18224236	18867463	14922387
Psicose	70587346	59756891	56570932	14513924	26733206	25221962	11400598	18142355	16913412	12597864	19749842	12732130
Pyroglutamic acid	2.53E+08	2.33E+08	2.36E+08	1.88E+08	2.24E+08	2.08E+08	2.06E+08	2.58E+08	3.07E+08	2.80E+08	2.90E+08	2.13E+08
Pyruvic acid	21087561	17494704	19039783	11887003	14714635	12268194	14640818	18206686	13633171	16369360	17418693	14193047
Ribose 5-phosphate	9177262	8793891	9114388	14105542	14694594	14269460	6967287	6890868	8556513	15527604	14528865	10287102
Sorbitol	27418792	25265547	23181981	21519864	25419572	26345478	30227932	39740349	44916973	43136028	48048282	32574414
Sorbose	70587346	59756891	56570932	14513924	26733206	25221962	11400598	18142355	16913412	12597864	19749842	12732130
Succinic acid	10922522	10133378	12438221	12834503	15195692	18978712	11487748	17344109	16875779	21062444	22725895	15192341
Sucrose	4442548	3793069	3724381	3622099	6017713	4301968	3050238	2358442	2559012	2917648	3209963	2503328
Tartaric acid	973283.6	885473.9	1031134	1085923	1651297	1228333	432122	707837.3	617804.9	649579.4	563004	681588.7
Trehalose	4442548	3793069	3724381	3622099	6017713	4301968	3050238	2358442	2559012	2917648	3209963	2503328
UDP	34456836	23111783	30107129	27042264	31157767	24741413	32440520	20142111	32305984	41015411	39742060	27926516
UDP-N-acetylglucosamine	3.26E+08	3.19E+08	3.19E+08	2.65E+08	3.31E+08	2.87E+08	2.25E+08	2.35E+08	3.21E+08	4.86E+08	5.19E+08	3.58E+08
UTP	71259001	64742212	82703680	52015187	68888715	46524044	39377565	29010396	53182055	58861186	75160623	39219705
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
2-Phosphoglyceric acid	10.9	184.98566	59	C00631	Negative
3',5' cyclic AMP	5	328.04524	6076	C00575	Negative
3-Hydroxymethylglutaric acid	8.3	161.04555	1662	C03761	Negative
3-Methyl-2-oxovaleric acid	2.5	129.05572	47	C00671	Negative
3-Phosphoglyceric acid	10	184.98566	724	C00597	Negative
3-Sulfino-alanine	8.3	152.0023	1549098	C00606	Negative
4,5-Dihydroorotic acid	6.2	157.02548	648	C00337	Negative
ADP	8.7	426.02214	6022	C00008	Negative
ADP-glucose	10.3	588.07496	16500	C00498	Negative
ADP-ribose	8.7	558.0644	33576	C00301	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
CTP	10.75	481.97723	6176	C00063	Negative
dAMP	7.2	330.06089	12599	C00360	Negative
dATP	9.3	489.99355	15993	C00131	Negative
dCMP	8.8	306.04966	13945	C00239	Negative
Deoxycytidine	5.1	226.08333	13711	C00881	Negative
Dihydroxyacetone phosphate	9.5	168.99075	668	C00111	Negative
D-Tagatose	9.4	179.05611	439312	C00795	Negative
dTMP	7.5	321.04933	9700	C00364	Negative
dUMP	7.8	307.03368	65063	C00365	Negative
Folic acid	10.97	440.1324	135398658	C00504	Negative
Fructose 1,6-bisphosphate	11	338.98877	172313	C00354	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
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
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
Gulose	7.97	179.05611	10130220	C15923	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
Itaconic acid	9.5	129.01933	811	C00490	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
Maltose	8.4	341.10893	439341	C00897	Negative
Mannitol	7.5	181.07176	6251	C00392	Negative
Mannose	8.05	179.05611	18950	C00936	Negative
Mannose 6-phosphate	10.17	259.02244	439198	C00275	Negative
Melibiose	8.4	341.10893	440658	C05402	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-Acetylalanine	4.85	130.05097	88064	0	Negative
N-Acetylaspartic acid	8.5	174.0408	65065	C01042	Negative
N-Acetylcysteine	4.2	162.02304	12035	C06809	Negative
N-Acetylglutamic acid	8.2	188.05645	70914	C00624	Negative
N-Acetylmethionine	3.2	190.05434	6180	C02712	Negative
N-Acetylserine	6	146.04588	65249	0	Negative
NADH	7.7	664.11749	439153	C00004 	Negative
N-Formylmethionine	3.55	176.03869	439750	C03145	Negative
Nicotinamide purin-6-ol-dinucleotide	9.56	663.08586	135398705	C04423	Negative
N-Methyl-D-aspartic acid	8.5	146.04588	22880	C12269	Negative
O-Acetylserine	5.94	146.04588	99478	C00979	Negative
Oxalic acid	10.4	88.98803	971	C00209	Negative
Palatinose	8.5	341.10893	439559	C017424	Negative
Phosphocreatine	9	210.02853	587	C02305	Negative
Phosphoenolpyruvic acid	10.2	166.9751	1005	C00074	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
Ribose 5-phosphate	9.89	229.01188	440101	C00117	Negative
Sorbitol	7.5	181.07176	5780	C00794	Negative
Sorbose	9.5	179.05611	6904	C01452	Negative
Succinic acid	8.8	117.01933	1110	C00042	Negative
Sucrose	8.31	341.10893	5988	C00089	Negative
Tartaric acid	10.1	149.00916	444305	C00898	Negative
Trehalose	8.3	341.10893	7427	C01083	Negative
UDP	9.5	402.99492	6031	C00015	Negative
UDP-N-acetylglucosamine	9	606.07429	445675	C00043	Negative
UTP	10.6	482.96125	6133	C00075	Negative
METABOLITES_END
#END