#METABOLOMICS WORKBENCH spinelli_lab_20251113_074100 DATATRACK_ID:6683 STUDY_ID:ST004400 ANALYSIS_ID:AN007356 PROJECT_ID:PR002783
VERSION             	1
CREATED_ON             	November 20, 2025, 6:16 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                   	Extracellular polar metabolomics on media neural progenitor cells (NPCs)
ST:STUDY_TITLE                   	generated using dual SMAD inhibition method from FXS and CRISPR edited isogenic
ST:STUDY_TITLE                   	rescue induced pluripotent stem cells (iPSCs)
ST:STUDY_SUMMARY                 	Extract, measure, analyze polar metabolites from extracellular media of neural
ST:STUDY_SUMMARY                 	progenitor cells (NPCs) generated using dual SMAD inhibition method from FXS and
ST:STUDY_SUMMARY                 	CRISPR edited isogenic rescue induced 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           	-	iControl_1	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_E3M1.raw
SUBJECT_SAMPLE_FACTORS           	-	iControl_2	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_E3M2.raw
SUBJECT_SAMPLE_FACTORS           	-	iControl_3	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_E3M3.raw
SUBJECT_SAMPLE_FACTORS           	-	C1-2_1	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_FXSM1.raw
SUBJECT_SAMPLE_FACTORS           	-	C1-2_2	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_FXSM2.raw
SUBJECT_SAMPLE_FACTORS           	-	C1-2_3	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_FXSM3.raw
SUBJECT_SAMPLE_FACTORS           	-	FNPC_1	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_isoE3M1.raw
SUBJECT_SAMPLE_FACTORS           	-	FNPC_2	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_isoE3M2.raw
SUBJECT_SAMPLE_FACTORS           	-	FNPC_3	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD	RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_isoE3M3.raw
SUBJECT_SAMPLE_FACTORS           	-	FXS-SW_1	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_isoFXSM1.raw
SUBJECT_SAMPLE_FACTORS           	-	FXS-SW_2	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_isoFXSM2.raw
SUBJECT_SAMPLE_FACTORS           	-	FXS-SW_3	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS	RAW_FILE_NAME(Raw_file_name)=20240816_SnehaCellMediaSerum_isoFXSM3.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                   	Media
#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 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.
#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	iControl_1	iControl_2	iControl_3	C1-2_1	C1-2_2	C1-2_3	FNPC_1	FNPC_2	FNPC_3	FXS-SW_1	FXS-SW_2	FXS-SW_3
Factors	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:TD	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS	Sample source:Male Homo sapien CRISPR rescue NPC | Genotype:FXS
10-Hydroxydecanoic acid	98325.93	97230.68	95595.11	161232.06	178590.78	135484.43	185954.17	178385.69	164193.01	195880.43	139501.2	66264.12
2-Hydroxybutyric acid	728618.09	897012.2	773729.03	1179580.97	1493426.51	1052056.34	2761955.03	2549594.97	3361467.27	1889003.62	1281338.17	987057.23
2-Oxoglutaric acid	5057739.6	5101700.42	6355876.32	2903851.96	3628613.32	2806810.13	5779139.48	10985255.64	15945063.83	4504695.07	4158164.6	3395232.44
3E-Methylglutaconic acid	28209664.43	29552361.87	26473608.26	32261651.74	29582239.06	32136441.91	23509980.74	22474084.35	24392452.55	27754043.76	26150655.32	32129246.76
3-Hydroxybenzaldehyde	4706819.82	2324649.12	6244152.37	2094450.4	2006109.25	1512206.68	1400070.09	5481608.67	5350638.03	5111869.9	1390527.88	1697242.3
3-Hydroxymethylglutaric acid	142760962.1	145893574.7	143802507	163333299.1	167753029.2	136259558.8	131995425.8	123423707.3	132004356.7	152225724.7	138333590.3	199549457.7
3-Methyl-2-oxovaleric acid	123232352.4	120878539.7	128083935.1	78499431.71	78835570.32	90910293.15	141392563.7	149594038.8	159019340.7	98516813.65	115726527.2	115661829.8
4-Hydroxybenzaldehyde	1085836.99	982127.76	1118151.47	2757159.11	2580417.78	1897581.73	1645645.38	1357508	1136812.43	4367228.69	2614725.37	2138848.63
ADP	0	0	0	109488.55	76922.09	82929.8	79933.67	117404.29	103421.07	66892.19	53404.59	60967.78
ADP-ribose	159413.74	139415.08	153715.44	90821.7	66873.98	63651.45	160252.29	155053.6	140431.17	86871.36	91171.64	103519.63
AICAR-P	752650.37	773726.46	859204.36	1402029.71	1491422.13	1165093.84	0	0	0	0	0	0
Allantoin	64331.91	48433.66	76554.42	44393.38	60948.1	106167.58	89533.28	19426.64	52696.51	53872.64	99653	41524.6
AMP	1301828.92	971656.23	884670.63	563316.49	392207.4	349052.93	885253.78	819996.62	1222688.14	390090.25	450637.7	439021.04
Aspartic acid	169084469	165261926.6	179381069.4	111468911	118059781.8	104495254.3	2245290.81	2156025.41	2219547.54	1765620.91	1207615.83	1666798.83
CDP-Ethanolamine	8885.99	1886.02	1758.14	3254.83	4037.41	1784.58	19449.4	16505.25	26394.35	0	1521.1	0
Cellobiose	81058576.35	70766545.64	72923740.7	40374319.62	36639725.98	36870800.73	82888173.52	79916547.2	76548796.12	37374226.86	45468691.45	39628186.99
Citramalic acid	5975321.96	5425747.25	6680215.51	2093064.26	1698078.86	1738068.18	4343914.22	7624575.92	7764863.23	2588388.99	3209719.2	2312509.93
Citric acid	19008347.67	8095067.55	6667914.41	8166486.99	4178010.45	2588064.95	3699416.37	3809642.71	4831292.28	2442635.95	1867243.47	1557591.62
Cysteine	8719075.08	8954001.81	9585075.56	4549622.75	3763641.39	3884238.32	1008770.83	922913.03	691140.91	1785017.38	2125648.72	2425172.67
Deoxycytidine	557533.85	669986.38	449651.57	532053.23	567145.25	426998.43	1444019.1	1153119.48	1185349.69	363874.56	324379.72	320190.36
D-Tagatose	42023635.2	42839929.91	44361148.2	45173198.5	45826143.3	45156058.46	44682006.44	43900946.43	43627654.7	44230319.49	45230606.26	44001099.77
Ethylmalonic acid	28160075.93	24704943.2	24439117.11	29298191.85	24904001.98	32459539.84	16949350.76	19959990.59	26191158.49	31861045.34	22046815.21	41358212.29
Folic acid	60480377.51	53651833.01	57843645.36	33579770.35	37477678.3	30218615.73	28107330.02	50606250.96	63562038.09	39083495.6	36955880.91	27750620.19
Fructose 6-phosphate	129832.16	47262.67	63350.13	0	0	0	38750.19	89121.03	206375.79	0	0	0
Fumaric acid	7112901.98	4476496.77	6573408.44	3812195.4	3091335.64	2244735.37	6430562.41	7492996.31	11556046.47	3780049.53	3625973.55	3328456.33
Galactitol	63708591.43	48830009.02	50766394.23	34253331.38	30234884.21	29666882.66	64041472.19	51342464.63	59725633.9	35573498.07	40311579.9	37523063.97
Galactose	42023635.2	42839929.91	44361148.2	45173198.5	45826143.3	45156058.46	44682006.44	43900946.43	43627654.7	44230319.49	45230606.26	44001099.77
Galactose 1-phosphate	54707.84	47762.46	31292.68	5222.02	7403.12	4642.74	30131.24	55321.55	97221.66	0	28680.73	14026.69
Galacturonic acid	967406.51	842750.24	683379.83	458153.41	438707.34	392416.76	958236.39	1142322.08	1469452.82	787994.11	739986.08	508699.36
gamma-Aminobutyric acid	31198619.54	30009672.11	33233900.85	27664736.69	29622782.58	25021578.83	678343.33	813802.95	814005.9	892360.83	580562.98	406497.42
Gluconic acid	3110111.23	2420472.22	2741730.9	0	0	0	3597869.67	4985281.11	5164473.07	0	0	0
Glucosamine 6-phosphate	1950.67	2901.8	1826.2	4217.02	8857.64	6831.05	15977.68	7565.62	4720.93	8134.31	6709.33	1576.89
Glucose	42023635.2	42839929.91	44361148.2	45173198.5	45826143.3	45156058.46	44682006.44	43900946.43	43627654.7	44230319.49	45230606.26	44001099.77
Glucuronic acid	967406.51	835671.19	683379.83	242845275.6	265035695.5	224207392	958236.39	1142322.08	978814.64	6274553.59	3415438.11	3718622.01
Glutamic acid	276401100.8	269769556.1	294875534.3	5730200473	5774175460	5870586018	6382354	6453460.05	6440532.73	5979084181	5963594290	5652370247
Glyceric acid	3659626.97	4167632.87	4324088.2	5923373.85	6794202.46	5417216.43	3016162.47	3886405.78	4359064.12	5501355.88	6595959.76	5320302.96
GMP	0	0	0	969582.82	994490.34	972235.63	0	0	1761.92	64366001.61	70663879.53	66508206.63
Guanosine	114049.78	116928.04	89433.59	58515535.34	60471773.05	60754905.54	154314.27	125541.03	132823.35	51425154.04	52992893.94	51969422.72
Gulose	57256410.44	58928953.76	58030003.39	390068578.1	379703989.5	372797322.4	47066299.64	47165271.85	48699378.73	372644545.8	367278013	346453590.6
Homovanillic acid	516512.86	533559.98	567634.89	789224.84	967904.28	785231.75	2158060.06	1923933.31	2014113.94	1374206.05	993526.01	1026266.41
Hydroxyphenyllactic acid	393485.43	528074.69	484795.23	0	0	0	2158060.06	1923933.31	2014113.94	0	0	0
IMP	0	0	0	538657.31	664189.25	613613.28	0	0	0	542838.74	800809.24	952216.24
Isocitric acid	19008347.67	8095067.55	6667914.41	460572979.9	414753272	419721234.9	3699416.37	3809642.71	4831292.28	406017324.1	375590163	411587297.2
Itaconic acid	3207868.38	2959859.56	2832425.57	656895424.1	742644406	715013712.4	3045631.9	4932704.34	5731010.07	1163462094	1160071148	1092837962
Lactic acid	736619322.7	766281911.2	778164339.9	47035619.83	40703787.19	42750721.63	1841233108	1891604577	2123577648	44713096.87	52816580.3	46693612.5
Lactose	93445130.84	81264088.84	83450015.43	1025761399	1109554016	1091701174	97495486.62	90759833.15	91475180.3	962012321.7	939631649.6	941236908.4
Maleic acid	5018050.88	4943989.67	5791158.26	20374000.1	15976467.27	26226471.91	1354035.21	1089937.75	3046549.73	22570518.89	27872089.94	19595901.38
Malic acid	61030980.4	37505996.11	44830768.43	2445640.4	2628001.5	2433641.57	50935901.02	58969856.59	86563107.17	3774101.08	2749915.42	2634624.22
Malonic acid	2792590.86	1965616.85	1965279.22	47035619.83	40703787.19	42750721.63	2610249.26	2344542.27	2506246.78	44713096.87	52816580.3	46693612.5
Maltose	93445130.84	81264088.84	83450015.43	34253331.38	30234884.21	29666882.66	97495486.62	90759833.15	91475180.3	35573498.07	40311579.9	37523063.97
Mannitol	63708591.43	48830009.02	50766394.23	58515535.34	60471773.05	60754905.54	64041472.19	51342464.63	59725633.9	51425154.04	52992893.94	51969422.72
Mannose	57256410.44	58928953.76	58030003.39	0	0	0	47066299.64	47165271.85	48699378.73	0	0	0
Mannose 6-phosphate	0	0	0	47035619.83	40703787.19	42750721.63	0	0	0	44713096.87	52816580.3	46693612.5
Melibiose	93445130.84	81264088.84	83450015.43	0	0	0	97495486.62	90759833.15	91475180.3	0	0	0
Mesoxalic acid	0	0	0	242707127.9	244778260.4	239456992.2	0	0	0	208776556.2	212240467.5	207161863.4
Methylacetoacetic acid	7013671.26	6458839.44	7188769.93	858840.47	1524256.38	2462838.79	9827267.77	10421493.02	11803283.76	4264018.12	2075096.1	1760389.78
Methylmalonic acid	10126396.78	11362843.7	12193062.4	58515535.34	60471773.05	60754905.54	7108674.82	9013045.77	12175203.64	51425154.04	52992893.94	51969422.72
Myo-inositol	57256410.44	58928953.76	58030003.39	3275147.35	3328636.77	2892106.36	47066299.64	47165271.85	48699378.73	3941535.46	4097880.21	4188370.88
N-Acetylalanine	404173.43	741735.82	414146.51	0	0	0	1266965.63	1166850.83	1461117.07	0	0	0
N-Acetylaspartic acid	91573384.1	54612233.35	58062416.92	2324209.32	2519484.19	2672620.98	61506023.26	61461739.36	72882284.89	2704168.34	3333498.38	2321204.81
N-Acetylcysteine	0	0	0	972448.77	1249878.68	783976.66	0	0	0	2652529.87	2226825.99	2130390.42
N-Acetylglutamic acid	1413505.95	1460055.54	1862601.23	0	0	0	1754002.39	1966857.93	2596971.02	733064.45	1252988.62	1545035.14
N-Acetylmethionine	0	0	0	0	0	0	2765299.62	2218339.55	2604192.29	0	0	0
N-Acetylserine	1738229.72	1416388.2	1611632.22	2110039.62	1370420.34	2169620.74	6645760.02	6969144.16	7235340.11	1578432	3578986.51	3146603.52
N-Formylmethionine	392814.93	434130.62	442095.76	964683832.4	1042721904	1018463599	1285191.15	1194202.88	1491575.63	964282191.1	944502159.7	1003081384
N-Methyl-D-aspartic acid	276401100.8	269769556.1	294875534.3	0	0	0	6382354	6453460.05	6440532.73	0	0	0
N-Methyl-glutamic acid	0	0	0	1426890803	1490264972	1456259936	0	0	0	1319851240	1268782897	1283138232
O-Acetylserine	1738229.72	1416388.2	1611632.22	1844138.15	1744600.96	1733133.54	6645760.02	6969144.16	7235340.11	7889714.88	8570416.49	9369413.14
Orotic acid	0	0	0	5965573.95	5686163.78	3887256.73	0	0	0	9636985.88	18599261.89	17692700.04
Oxalic acid	9763709.53	5698623.22	9061575.64	0	0	0	2313027.53	5445624.82	8928600.55	0	0	0
Oxaloacetic acid	0	0	0	108099.02	184973.56	17663.35	0	0	0	0	0	0
Palatinose	93445130.84	81264088.84	83450015.43	320397970.3	339128848.4	314158171.9	97495486.62	90759833.15	91475180.3	402067642.9	339745815.3	314480012.6
Phenylacetaldehyde	0	0	0	1387944057	1394467888	1383164486	0	0	0	1313951079	1310148114	1274577116
Psicose	42023635.2	42839929.91	44361148.2	1791782313	1835577431	1990062574	44682006.44	43900946.43	43627654.7	1571127636	1931594215	1836223883
Pyroglutamic acid	319802952.1	321182090	322445620.5	7280605.3	6649088.89	6555986.55	285459120.7	289646153.9	305811438.1	7690726.21	7249503.39	4844685.65
Pyruvic acid	15428235.18	14850891.85	17968535.98	126713.38	98252.36	121460.54	13858407.64	22705747.79	27403161.88	180423.74	117420.52	405076.65
Raffinose	107792.07	99126.59	84107.78	3634474.01	3417640.88	3454422.57	114932.96	128481.84	118317.67	3613510.34	4072498.36	3377377.2
sn-Glycero-2-phosphate	446125.97	306490.32	192333.28	289420.21	307309.89	74815.93	313276.07	466682.65	269837.63	248268.78	189382.46	256539.08
sn-Glycero-3-phosphate	80126.21	15939.95	11548.23	68336.36	0	13641.93	60868.54	83837.87	98135.69	0	24188.08	17139.77
Sorbitol	63708591.43	48830009.02	50766394.23	34253331.38	30234884.21	29666882.66	64041472.19	51342464.63	59725633.9	35573498.07	40311579.9	37523063.97
Sorbose	42023635.2	42839929.91	44361148.2	45173198.5	45826143.3	45156058.46	44682006.44	43900946.43	43627654.7	44230319.49	45230606.26	44001099.77
Stachyose	96383.7	112117.76	84599.5	111093.64	80316.44	66729.47	96334.69	95635.16	92163.96	144121.4	106511.17	197202.8
Succinic acid	10126396.78	11362843.7	12193062.4	858840.47	1524256.38	2462838.79	7108674.82	9013045.77	12175203.64	4264018.12	2075096.1	1760389.78
Sucrose	93445130.84	81264088.84	83450015.43	47035619.83	40703787.19	42750721.63	97495486.62	90759833.15	91475180.3	44713096.87	52816580.3	46693612.5
Thymidine	1762956.15	2627857.29	2796966.14	1829908.84	1882351.51	2585994.33	5204210.43	4938905.33	5542994.83	4005444.58	3645170.65	3584012.15
Trehalose	93445130.84	81264088.84	83450015.43	47035619.83	40703787.19	42750721.63	97495486.62	90759833.15	91475180.3	44713096.87	52816580.3	46693612.5
UDP-galactose	114487.88	52370.44	56223.12	42646	37353.86	35778.55	95969.48	86030.84	104164.73	29224.02	45612.67	37229.11
UDP-glucose	114487.88	52370.44	56223.12	42646	37353.86	35778.55	95969.48	86030.84	104164.73	29224.02	45612.67	37229.11
UDP-N-acetylglucosamine	82155.85	71128.23	72212.71	44700.87	54689.38	35873.53	111128.13	69476.71	74141.68	51232.66	66373.16	50937.38
UMP	91360.12	40643.31	47601.55	39470	25782.16	27285.34	62824.63	68115.14	79030.89	38540.09	24379.79	30477.67
Uracil	3463074.14	3169753.45	4248425.55	3331009.02	4021330.54	4538340.52	4306581.95	3658813.75	4507244.85	2847329.61	2527673.56	3697514.69
Ureidopropionic acid	73840537.21	72565837.74	75990337.1	72390345.73	74975632.06	74258781.98	70545464.5	71103165.58	75211440.41	64503085.2	68708287.72	65877626.58
Uric acid	1267141.8	618105.12	735799.23	562163.3	528084.79	496611.91	765148.05	700452.23	762184.19	736861.73	502162.84	908483.58
Uridine	6839208.85	6738901.61	6786407.3	8613820.19	8508551.07	8487255.67	8606847.48	8430542.56	8488464.51	7984795.75	7480013.72	6912438.01
Valeric acid	1624324.49	2372768.78	2052465.97	2526673.61	2732534.66	1462763.44	2251165.89	2093555.07	3833648.35	3694610.28	1793186.44	2059224.09
Xanthosine	200061.89	229026.16	246921.3	92086.81	85040.62	64219.1	545759.84	599385.45	629317.33	124342.4	134210.34	112704.22
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Index	Quantified m/z	PubChem ID	KEGG ID	Polarity
10-Hydroxydecanoic acid	2.2	187.13397	74300	C02774	Negative
2-Hydroxybutyric acid	5.2	103.04007	11266	C05984	Negative
2-Oxoglutaric acid	9.3	145.01425	51	C00026	Negative
3E-Methylglutaconic acid	8	143.03498	1551553		Negative
3-Hydroxybenzaldehyde		121.0295	5967	C03067	Negative
3-Hydroxymethylglutaric acid	8.3	161.04555	1662	C03761	Negative
3-Methyl-2-oxovaleric acid	2.5	129.05572	47	C00671	Negative
4-Hydroxybenzaldehyde	3.4	121.0295	126	C00633	Negative
ADP	8.7	426.02214	6022	C00008	Negative
ADP-ribose	8.7	558.0644	33576	C00301	Negative
AICAR-P	9.44	337.05547	65110	C04677	Negative
Allantoin	7.5	157.03671	204	C01551	Negative
AMP	8	346.05581	6083	C00020	Negative
Aspartic acid	8.6	132.03023	5960	C00049	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
Cysteine	9	120.01247	5862	C00097	Negative
Deoxycytidine	5.1	226.08333	13711	C00881	Negative
D-Tagatose	9.4	179.05611	439312	C00795	Negative
Ethylmalonic acid	8.39	131.03498	11756		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
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
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
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
Malonic acid	9.5	103.00368	867	C00383	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
Mesoxalic acid	12.27	116.98295	10132	C00830	Negative
Methylacetoacetic acid	3	115.04007	7757		Negative
Methylmalonic acid	8.8	117.01933	487	C02170	Negative
Myo-inositol	7.65	179.05611	892	C00137	Negative
N-Acetylalanine	4.85	130.05097	88064		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		Negative
N-Formylmethionine	3.55	176.03869	439750	C03145	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
Orotic acid	5.8	155.00983	967	C00295	Negative
Oxalic acid	10.4	88.98803	971	C00209	Negative
Oxaloacetic acid	9	130.9986	970	C00036	Negative
Palatinose	8.5	341.10893	439559	C017424	Negative
Phenylacetaldehyde	2.17	119.05024	998	C00601	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
Raffinose	9.4	503.16176	439242	C00492	Negative
sn-Glycero-2-phosphate	8.65	171.0064	2526	C02979	Negative
sn-Glycero-3-phosphate	8.7	171.0064	439162	C00093	Negative
Sorbitol	7.5	181.07176	5780	C00794	Negative
Sorbose	9.5	179.05611	6904	C01452	Negative
Stachyose	9.85	665.21458	439531	C01613	Negative
Succinic acid	8.8	117.01933	1110	C00042	Negative
Sucrose	8.31	341.10893	5988	C00089	Negative
Thymidine	3.49	241.08299	5789	C00214	Negative
Trehalose	8.3	341.10893	7427	C01083	Negative
UDP-galactose	9.9	565.04774	18068	C00052	Negative
UDP-glucose	9.6	565.04774	8629	C00029	Negative
UDP-N-acetylglucosamine	9	606.07429	445675	C00043	Negative
UMP	8.7	323.02859	6030	C00105	Negative
Uracil	4.2	111.02	1174	C00106	Negative
Ureidopropionic acid	8.1	131.04622	111	C02642	Negative
Uric acid	7.1	167.02106	1175	C00366	Negative
Uridine	4.8	243.06226	6029	C00299	Negative
Valeric acid	3.01	101.0608	7991	C00803	Negative
Xanthosine	6.7	283.06841	64959	C01762	Negative
METABOLITES_END
#END