#METABOLOMICS WORKBENCH NOZOMU_20230315_151134 DATATRACK_ID:3787 STUDY_ID:ST002506 ANALYSIS_ID:AN004128 PROJECT_ID:PR001619
VERSION             	1
CREATED_ON             	March 20, 2023, 7:35 am
#PROJECT
PR:PROJECT_TITLE                 	Lactate-dependent Transcriptional Regulation Controls Mammalian Eye
PR:PROJECT_TITLE                 	Morphogenesis
PR:PROJECT_SUMMARY               	Mammalian retinal metabolism favors aerobic glycolysis. However, the role of
PR:PROJECT_SUMMARY               	glycolytic metabolism in retinal morphogenesis remains unknown. Here we report
PR:PROJECT_SUMMARY               	that aerobic glycolysis is necessary for the early stages of retinal
PR:PROJECT_SUMMARY               	development. Taking advantage of an unbiased approach that combines the use of
PR:PROJECT_SUMMARY               	eye organoids and single-cell RNA sequencing we identified specific glucose
PR:PROJECT_SUMMARY               	transporters and glycolytic genes in retinal progenitors. Next, we determined
PR:PROJECT_SUMMARY               	that the optic vesicle territory of mouse embryos displays elevated levels of
PR:PROJECT_SUMMARY               	glycolytic activity. At the functional level, we found that removal of Glut1
PR:PROJECT_SUMMARY               	(also known as Slc2a1) and Lactate dehydrogenase A (Ldha) gene activity from
PR:PROJECT_SUMMARY               	developing retinal progenitors arrested eye morphogenesis. Surprisingly, we
PR:PROJECT_SUMMARY               	uncovered that lactate-mediated upregulation of key eye-field transcription
PR:PROJECT_SUMMARY               	factors was controlled by the epigenetic modification of histone H3 acetylation
PR:PROJECT_SUMMARY               	through histone deacetylase (Hdac) activity. Our results identify a novel
PR:PROJECT_SUMMARY               	bioenergetic independent role of lactate as a signaling molecule necessary for
PR:PROJECT_SUMMARY               	mammalian eye morphogenesis.
PR:INSTITUTE                     	Northwestern University
PR:LAST_NAME                     	TAKATA
PR:FIRST_NAME                    	NOZOMU
PR:ADDRESS                       	303 East Superior Street, 10-220, Chicago, Illinois, 60611, USA
PR:EMAIL                         	nozomu.takata@northwestern.edu
PR:PHONE                         	13125036066
#STUDY
ST:STUDY_TITLE                   	Natural abundance of isotopic metabolite detection in mouse eye orgnaoids.
ST:STUDY_SUMMARY                 	Because the natural abundance of isotopic metabolites in the early eye organoids
ST:STUDY_SUMMARY                 	has not yet been reported, we have performed LC-MS/MS without exogenous isotopic
ST:STUDY_SUMMARY                 	labeling to show the natural abundance of isotopic carbons. Cell Name AES0145 :
ST:STUDY_SUMMARY                 	Rx-GFP K/I EB5 (RIKEN Cell Bank): Organoid method (PMID: 21475194).
ST:INSTITUTE                     	Northwestern University
ST:LAST_NAME                     	TAKATA
ST:FIRST_NAME                    	NOZOMU
ST:ADDRESS                       	303 East Superior Street, 10-220
ST:EMAIL                         	nozomu.takata@northwestern.edu
ST:PHONE                         	3125036066
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#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           	-	Natural_abundance1	Genotype:Wild-type | Treatment:Control	RAW_FILE_NAME=Natural_abundance-biological_independent1.raw
SUBJECT_SAMPLE_FACTORS           	-	Natural_abundance2	Genotype:Wild-type | Treatment:Control	RAW_FILE_NAME=Natural_abundance-biological_independent2.raw
SUBJECT_SAMPLE_FACTORS           	-	Natural_abundance3	Genotype:Wild-type | Treatment:Control	RAW_FILE_NAME=Natural_abundance-biological_independent3.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Collect embryonic stem cell derived eye organoids without isotopic labeling.
CO:COLLECTION_SUMMARY            	Three biologically independent repeated samples were collected.
CO:COLLECTION_PROTOCOL_FILENAME  	Glucose_and_lactate_isotope_labeling.pdf
CO:SAMPLE_TYPE                   	Retina
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment was perfomed.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The eye organoids were collected and washed twice with PBS before pellets were
SP:SAMPLEPREP_SUMMARY            	flash-frozen and stored at −80°C until metabolite extraction. Metabolite
SP:SAMPLEPREP_SUMMARY            	analysis was performed as described previously (PMID: 33931446). Briefly, for
SP:SAMPLEPREP_SUMMARY            	metabolite extraction, 80% methanol was used followed by the rapid freeze-thaw
SP:SAMPLEPREP_SUMMARY            	method to break the tissues. The supernatant underwent speedvac drying. The
SP:SAMPLEPREP_SUMMARY            	samples were prepared in 80% acetonitrile and were analyzed by High-Resolution
SP:SAMPLEPREP_SUMMARY            	Liquid Chromatography Tandem Mass Spectrometry (LC-MS/MS).
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Q-exactive
CH:COLUMN_NAME                   	Waters XBridge BEH Amide (100 x 3.0mm, 3.5um)
CH:SOLVENT_A                     	95% water/5% acetonitrile; 10 mM ammonium hydroxide; 10 mM ammonium acetate, pH
CH:SOLVENT_A                     	9.0
CH:SOLVENT_B                     	100% acetonitrile
CH:FLOW_GRADIENT                 	0 min, 15% A; 2.5 min, 30% A; 7 min, 43% A; 16 min, 62% A; 16.1-18 min, 75% A;
CH:FLOW_GRADIENT                 	18-25 min, 15% A with a flow rate of 150 μL/min
CH:FLOW_RATE                     	150 μL/mi
CH:COLUMN_TEMPERATURE            	40
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	The capillary of the ESI source was set to 275 °C, with sheath gas at 35
MS:MS_COMMENTS                   	arbitrary units, auxiliary gas at 5 arbitrary units and the spray voltage at 4.0
MS:MS_COMMENTS                   	kV. In positive/negative polarity switching mode, an m/z scan range from 60 to
MS:MS_COMMENTS                   	900 was chosen and MS1 data was collected at a resolution of 70,000. The
MS:MS_COMMENTS                   	automatic gain control (AGC) target was set at 1 × 106 and the maximum
MS:MS_COMMENTS                   	injection time was 200 ms. The top 5 precursor ions were subsequently
MS:MS_COMMENTS                   	fragmented, in a data-dependent manner, using the higher energy collisional
MS:MS_COMMENTS                   	dissociation (HCD) cell set to 30% normalized collision energy in MS2 at a
MS:MS_COMMENTS                   	resolution power of 17,500. Besides matching m/z, metabolites are identified by
MS:MS_COMMENTS                   	matching either retention time with analytical standards and/or MS2
MS:MS_COMMENTS                   	fragmentation pattern. Data acquisition and analysis were carried out by
MS:MS_COMMENTS                   	Xcalibur 4.1 software and Tracefinder 4.1 software, respectively (both from
MS:MS_COMMENTS                   	Thermo Fisher Scientific)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak area
MS_METABOLITE_DATA_START
Samples	Natural_abundance1	Natural_abundance2	Natural_abundance3
Factors	Genotype:Wild-type | Treatment:Control	Genotype:Wild-type | Treatment:Control	Genotype:Wild-type | Treatment:Control
Total Ion Count	400443050025	304853183842	512026697581
1,3-diphosphoglycerate	0	0	0
1,3-diphosphoglycerate_13C1	0	0	0
1,3-diphosphoglycerate_13C2	0	0	0
1,3-diphosphoglycerate_13C3	0	0	0
2,3-diphosphoglycerate	20639	0	0
2,3-diphosphoglycerate_13C1	0	0	0
2,3-diphosphoglycerate_13C2	0	0	0
2,3-diphosphoglycerate_13C3	0	0	0
2/3-phosphoglycerate	0	15488	0
2/3-phosphoglycerate_13C1	0	0	0
2/3-phosphoglycerate_13C2	0	0	0
2/3-phosphoglycerate_13C3	0	0	0
2-HG	1604679	69559931	642376
2-HG_13C1	0	3028143	0
2-HG_13C2	0	0	0
2-HG_13C3	163650	0	0
2-HG_13C4	0	0	0
2-HG_13C5	89070	100999	0
3-phospho-serine	0	135530	0
3-phospho-serine_13C1	0	0	0
3-phospho-serine_13C2	0	0	0
3-phospho-serine_13C3	0	0	0
6-phospho-D-gluconate	0	0	0
6-phospho-D-gluconate_13C1	0	0	0
6-phospho-D-gluconate_13C2	0	0	0
6-phospho-D-gluconate_13C3	0	0	0
6-phospho-D-gluconate_13C4	0	0	0
6-phospho-D-gluconate_13C5	0	0	0
6-phospho-D-gluconate_13C6	0	0	0
acetoacetate / succinic semialdehyde_13C1	0	0	0
acetoacetate / succinic semialdehyde_13C2	0	0	0
acetoacetate / succinic semialdehyde_13C3	0	0	0
acetoacetate / succinic semialdehyde_13C4	0	0	0
acetoacetic acid / succinic semialdehyde	0	0	0
acetyl-CoA +	0	70066	0
acetyl-CoA_13C1 +	0	0	0
acetyl-CoA_13C2 +	0	0	0
aconitic acid -	81103	21274331	0
aconitic acid_13C1 -	0	941451	0
aconitic acid_13C2 -	0	0	0
adenosine	562372	614479	897648
adenosine_13C10	0	0	0
adenosine_13C5	0	0	0
adenosine_13C6	0	0	0
adenosine_13C7	0	0	0
adenosine_13C8	0	0	0
adenosine_13C9	0	0	0
ADP / dGDP	1015665	3855359	225620
ADP / dGDP_13C1	0	0	0
ADP / dGDP_13C10	0	0	0
ADP / dGDP_13C2	0	0	0
ADP / dGDP_13C3	0	0	0
ADP / dGDP_13C4	0	0	0
ADP / dGDP_13C5	0	0	0
ADP / dGDP_13C6	4508325	996940	78327
ADP / dGDP_13C7	71506	66354	0
ADP / dGDP_13C8	0	0	0
ADP / dGDP_13C9	0	0	0
AICAR	0	0	0
AICAR_13C5	0	0	0
AICAR_13C6	0	0	0
AICAR_13C7	0	0	0
AICAR_13C8	0	0	0
AICAR_13C9	0	0	0
a-KG	12585829	109741621	1787218
a-KG_13C1	460663	5101652	0
a-KG_13C2	41759	42528	0
a-KG_13C3	0	0	0
a-KG_13C4	0	0	0
a-KG_13C5	0	0	0
alanine	287755183	355797865	107817154
alanine_13C1	8384848	8103127	2270232
alanine_13C2	0	0	0
alanine_13C3	0	0	0
AMP / dGMP	282938	1977943	76374
AMP / dGMP_13C1	0	0	0
AMP / dGMP_13C10	0	0	0
AMP / dGMP_13C2	57995	513533	0
AMP / dGMP_13C5	0	0	0
AMP / dGMP_13C6	0	0	0
AMP / dGMP_13C7	0	0	0
AMP / dGMP_13C8	0	0	0
AMP / dGMP_13C9	0	0	0
aspartate	94581191	137017738	97158509
aspartate_13C1	3923175	5145744	3584794
aspartate_13C2	336067	123296	98908
aspartate_13C3	3923175	5145744	3584794
aspartate_13C4	0	0	0
ATP / dGTP	255517	2828488	35651
ATP / dGTP_13C10	0	0	0
ATP / dGTP_13C5	0	0	0
ATP / dGTP_13C6	0	0	0
ATP / dGTP_13C7	0	0	0
ATP / dGTP_13C8	0	79109	90743
ATP / dGTP_13C9	0	0	0
choline+	4063201895	3984726246	3508082958
choline_13C1+	226237337	225151307	197023447
choline_13C2+	3720830	3531344	3459396
choline_13C3+	0	0	0
choline_13C4+	0	0	0
choline_13C5+	0	0	0
citrate(iso)/citrate	11368469	12654096	13811270
citrate(iso)/citrate_13C1	60582	33306	403815
citrate(iso)/citrate_13C2	233822	276845	0
citrate(iso)/citrate_13C3	0	0	0
citrate(iso)/citrate_13C4	0	0	0
citrate(iso)/citrate_13C5	0	0	0
citrate(iso)/citrate_13C6	0	0	0
CMP	0	0	0
CMP_13C5	0	0	0
CMP_13C6	0	0	0
CMP_13C7	0	0	0
CMP_13C8	0	0	0
CMP_13C9	0	0	0
Crotonyl-CoA	0	0	0
CTP	2320067	4499224	116319
CTP_13C5	0	0	0
CTP_13C6	0	0	0
CTP_13C7	0	0	0
CTP_13C8	0	0	0
CTP_13C9	0	0	0
cystathionine	808774	2957255	848910
cystathionine_13C1	0	25218	0
cysteine	105313774	55721331	39668648
cysteine_13C1	2781351	1318448	1007398
cysteine_13C2	0	0	0
cysteine_13C3	0	0	0
dATP	0	0	0
dATP_13C10	0	0	0
dATP_13C5	0	0	0
dATP_13C6	0	0	0
dATP_13C7	0	0	0
dATP_13C8	0	0	0
dATP_13C9	0	0	0
dCTP	0	0	0
dCTP_13C5	0	0	0
dCTP_13C6	0	0	0
dCTP_13C7	0	0	0
dCTP_13C8	0	0	0
dCTP_13C9	0	0	50106
deoxyguanosine	9993705	13107602	17479818
deoxyguanosine_13C10	0	0	0
deoxyguanosine_13C5	0	0	0
deoxyguanosine_13C6	0	0	0
deoxyguanosine_13C7	0	0	0
deoxyguanosine_13C8	0	0	0
deoxyguanosine_13C9	0	0	0
D-galactosamine/glucosamine-1/6-phosphate	0	0	0
D-galactosamine/glucosamine-1/6-phosphate_13C6	0	0	0
D-ribose-1/5-phosphate	656528	683988	566828
D-ribose-1/5-phosphate_13C1	0	55696	0
D-ribose-1/5-phosphate_13C2	0	0	0
D-ribose-1/5-phosphate_13C3	0	7501991	0
D-ribose-1/5-phosphate_13C4	0	309065	0
D-ribose-1/5-phosphate_13C5	0	0	0
D-sedoheptulose-7-phosphate	340247	68312	147810
D-sedoheptulose-7-phosphate_13C1	0	0	0
D-sedoheptulose-7-phosphate_13C2	0	0	0
D-sedoheptulose-7-phosphate_13C3	0	0	0
D-sedoheptulose-7-phosphate_13C4	0	0	0
D-sedoheptulose-7-phosphate_13C5	0	0	0
D-sedoheptulose-7-phosphate_13C6	0	0	0
D-sedoheptulose-7-phosphate_13C7	0	0	0
dTTP	0	0	0
dTTP_13C10	0	0	0
dTTP_13C5	0	0	0
dTTP_13C6	0	0	0
dTTP_13C7	0	0	0
dTTP_13C8	0	0	0
dTTP_13C9	0	0	0
dUTP	0	0	0
dUTP_13C5	0	0	0
dUTP_13C6	0	0	0
dUTP_13C7	0	0	0
dUTP_13C8	0	0	0
dUTP_13C9	0	0	0
F-1,6/2,6-P	791722	2254498	119341
F-1,6/2,6-P_13C1	0	0	0
F-1,6/2,6-P_13C2	0	0	0
F-1,6/2,6-P_13C3	0	0	0
F-1,6/2,6-P_13C4	0	0	0
F-1,6/2,6-P_13C5	16994	0	0
F-1,6/2,6-P_13C6	705836	116051	17874
F6P/G1P/G6P	7885305	3760336	7351105
F6P/G1P/G6P_13C1	57802	0	74901
F6P/G1P/G6P_13C2	0	0	0
F6P/G1P/G6P_13C3	0	0	0
F6P/G1P/G6P_13C4	0	0	0
F6P/G1P/G6P_13C5	0	0	0
F6P/G1P/G6P_13C6	0	0	0
fructose / mannose	49018252	22072967	31986360
fumarate	3921039	103428034	4672231
fumarate_13C1	0	3028653	63674
fumarate_13C2	0	0	0
fumarate_13C3	0	0	0
fumarate_13C4	0	0	0
galactose / glucose	1107046271	142623179	2131333895
GAP / DHAP	0	62864	81644
GAP / DHAP_13C1	0	0	0
GAP / DHAP_13C2	0	0	0
GAP / DHAP_13C3	4150362	17674398	511910
glucose_13C6	5180994	3028275	5314519
glutamate	580901010	1601111337	516655388
glutamate_13C1	30778003	92835241	27742345
glutamate_13C2	192172	629315	118623
glutamate_13C3	0	0	0
glutamate_13C4	0	0	0
glutamate_13C5	0	0	0
glutamine	57374500	439946867	47441776
glutamine_13C1	2406153	22119383	1894880
glutamine_13C2	0	0	0
glutamine_13C3	1503597	604566	1483843
glutamine_13C4	0	0	0
glutamine_13C5	0	0	0
glutathione	25628495	281795240	231700
glutathione_13C1	2701196	27995272	0
glutathione_13C2	0	5516285	0
glutathione_13C3	0	128372	0
glutathione_13C4	0	0	0
glutathione_13C5	0	0	0
glutathione disulfide	324082	235248	0
glutathione disulfide_13C1	0	0	0
glutathione disulfide_13C2	0	0	0
glutathione disulfide_13C3	0	0	0
glutathione disulfide_13C4	0	0	0
glutathione disulfide_13C5	0	0	0
glycerate	64761144	75297421	8078691
glycerate_13C1	1478355	1346422	0
glycerate_13C2	0	0	0
glycerate_13C3	0	0	0
glycerol-2/3-phosphate	718107	746467	526615
glycerol-2/3-phosphate_13C2	0	0	0
glycerol-2/3-phosphate_13C3	0	0	0
glycine	372274666	773074502	523712689
glycine_13C1	7453294	14022813	10582742
glycine_13C2	0	0	0
GMP	0	0	0
GMP_13C10	0	0	0
GMP_13C5	0	0	0
GMP_13C6	0	0	0
GMP_13C7	0	0	0
GMP_13C8	0	0	0
GMP_13C9	0	0	0
GTP	190372	750363	22682
GTP_13C10	0	0	0
GTP_13C5	0	0	0
GTP_13C6	0	0	0
GTP_13C7	0	0	0
GTP_13C8	0	0	0
GTP_13C9	0	0	0
guanosine	14078512	20097590	20030831
guanosine_13C10	0	0	0
guanosine_13C5	0	0	0
guanosine_13C6	0	0	0
guanosine_13C7	0	0	0
guanosine_13C8	0	0	0
guanosine_13C9	0	0	0
IDP	0	0	0
IDP_13C10	0	0	0
IDP_13C5	0	0	0
IDP_13C6	0	0	0
IDP_13C7	0	0	0
IDP_13C8	0	0	0
IDP_13C9	0	0	0
IMP	0	0	0
IMP_13C10	0	0	0
IMP_13C5	0	0	0
IMP_13C6	0	0	0
IMP_13C7	0	0	0
IMP_13C8	0	0	0
IMP_13C9	0	0	0
itaconic acid	0	0	0
itaconic acid_13C1	0	0	0
itaconic acid_13C2	0	0	0
lactate	20399717814	11347789896	37490607227
lactate_13C1	668039709	381701252	699909363
lactate_13C2	51009179	28730575	102850734
lactate_13C3	0	689674278	2612183269
leucine / leucine(iso)	26121105632	17700889789	34732970377
leucine / leucine(iso)_13C1	1741254238	1195250748	2357884543
leucine / leucine(iso)_13C2	36559187	24910433	50636755
leucine / leucine(iso)_13C3	0	110332	14873
leucine / leucine(iso)_13C6	18568	0	0
malate	55265810	1183394635	59753138
malate_13C1	1426339	50267284	1651509
malate_13C2	0	441748	0
malate_13C3	0	0	0
malate_13C4	0	0	0
mevalonate	1230514	922919	7838801
mevalonate_13C1	0	0	0
mevalonate_13C2	0	0	0
mevalonate_13C3	0	0	0
mevalonate_13C4	0	0	0
mevalonate_13C5	0	0	0
mevalonate_13C6	0	0	0
N-acetyl-glucosamine-1/6-phosphate	497379	876202	553865
N-acetyl-glucosamine-1/6-phosphate_13C6	0	0	0
N-acetyl-glucosamine-1/6-phosphate_13C8	0	0	0
NAD+	856342	1621371	420477
NADH	0	1254667	0
NADP+	0	0	0
NADPH	0	44327	0
N-carbamoyl-L-aspartate	1068368	1467063	1326056
N-carbamoyl-L-aspartate_13C1	0	0	0
N-carbamoyl-L-aspartate_13C2	71591	0	0
N-carbamoyl-L-aspartate_13C3	0	0	0
N-carbamoyl-L-aspartate_13C4	0	0	0
N-carbamoyl-L-aspartate_13C5	0	0	0
oxaloacetate	0	0	85080
oxaloacetate_13C1	0	0	0
oxaloacetate_13C2	0	0	0
oxaloacetate_13C3	0	0	0
oxaloacetate_13C4	0	0	0
phosphoenolpyruvate	0	0	0
phosphoenolpyruvate_13C1	0	0	0
phosphoenolpyruvate_13C2	0	0	0
phosphoenolpyruvate_13C3	0	0	0
PRPP	0	0	0
PRPP_13C1	0	0	0
PRPP_13C2	0	0	0
PRPP_13C3	0	0	0
PRPP_13C4	0	0	0
PRPP_13C5	0	0	0
pyruvate	112741299	195696978	244326259
pyruvate_13C1	3068474	5081416	6944018
pyruvate_13C2	0	0	0
pyruvate_13C3	0	0	0
S-adenosyl-L-homoCysteine	0	139391	0
S-adenosyl-L-homoCysteine_13C1	0	0	0
S-adenosyl-L-methionine	16424811	15958919	6767309
S-adenosyl-L-methionine_13C1	2216480	2352936	870729
S-adenosyl-L-methionine_13C2	20580	0	0
S-adenosyl-L-methionine_13C3	0	0	0
S-adenosyl-L-methionine_13C4	0	0	0
S-adenosyl-L-methionine_13C5	0	0	0
S-adenosyl-L-methionine_13C6	0	0	0
S-adenosyl-L-methionine_13C7	0	0	0
S-adenosyl-L-methionine_13C8	0	0	0
S-adenosyl-L-methionine_13C9	0	0	0
serine	17228147	51486050	35432054
serine_13C1	66285	1240067	651424
serine_13C2	0	0	0
serine_13C3	0	0	0
sorbitol / galactitol / L-iditol / manitol	52511704	115389641	127213762
sorbitol / galactitol / L-iditol / manitol_13C6	0	43282	0
succinate	105915555	1185620009	36047765
succinate_13C1	3827596	48687049	930972
succinate_13C2	425830	377945	0
succinate_13C3	0	0	0
succinate_13C4	0	0	0
thiamine diphosphate+	0	0	0
thiamine phosphate+	0	0	0
thiamine+	1182603322	1164258747	1471652509
UDP-N-acetyl-galactosamine/glucosamine	3722963	5368102	4301531
UDP-N-acetyl-galactosamine/glucosamine_13C13	0	0	0
UDP-N-acetyl-galactosamine/glucosamine_13C6	0	0	0
UDP-N-acetyl-galactosamine/glucosamine_13C8	0	0	0
UMP	1999840	2743581	2432508
UMP_13C5	0	0	0
UMP_13C6	0	0	0
UMP_13C7	0	0	0
UMP_13C8	0	0	0
UMP_13C9	0	0	0
UTP	2127444	6517313	0
UTP_13C5	0	0	0
UTP_13C6	0	0	0
UTP_13C7	0	0	0
UTP_13C8	0	0	0
UTP_13C9	0	0	0
xylitol / arabitol / ribito	8106563	8464042	1010180
xylitol / arabitol / ribito_13C5	102067	57266	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID
Total Ion Count
1,3-diphosphoglycerate	C00236
1,3-diphosphoglycerate_13C1
1,3-diphosphoglycerate_13C2
1,3-diphosphoglycerate_13C3
2,3-diphosphoglycerate	C01159
2,3-diphosphoglycerate_13C1
2,3-diphosphoglycerate_13C2
2,3-diphosphoglycerate_13C3
2/3-phosphoglycerate	C00631 / C00197
2/3-phosphoglycerate_13C1
2/3-phosphoglycerate_13C2
2/3-phosphoglycerate_13C3
2-HG	C02630
2-HG_13C1
2-HG_13C2
2-HG_13C3
2-HG_13C4
2-HG_13C5
3-phospho-serine	C01005
3-phospho-serine_13C1
3-phospho-serine_13C2
3-phospho-serine_13C3
6-phospho-D-gluconate	C00345
6-phospho-D-gluconate_13C1
6-phospho-D-gluconate_13C2
6-phospho-D-gluconate_13C3
6-phospho-D-gluconate_13C4
6-phospho-D-gluconate_13C5
6-phospho-D-gluconate_13C6
acetoacetate / succinic semialdehyde_13C1
acetoacetate / succinic semialdehyde_13C2
acetoacetate / succinic semialdehyde_13C3
acetoacetate / succinic semialdehyde_13C4
acetoacetic acid / succinic semialdehyde	C00164 / C00232
acetyl-CoA +	C00024
acetyl-CoA_13C1 +
acetyl-CoA_13C2 +
aconitic acid -	C6H6O6
aconitic acid_13C1 -
aconitic acid_13C2 -
adenosine	C00212
adenosine_13C10
adenosine_13C5
adenosine_13C6
adenosine_13C7
adenosine_13C8
adenosine_13C9
ADP / dGDP	C00008 / C00361
ADP / dGDP_13C1
ADP / dGDP_13C10
ADP / dGDP_13C2
ADP / dGDP_13C3
ADP / dGDP_13C4
ADP / dGDP_13C5
ADP / dGDP_13C6
ADP / dGDP_13C7
ADP / dGDP_13C8
ADP / dGDP_13C9
AICAR	C04677
AICAR_13C5
AICAR_13C6
AICAR_13C7
AICAR_13C8
AICAR_13C9
a-KG	C00026
a-KG_13C1
a-KG_13C2
a-KG_13C3
a-KG_13C4
a-KG_13C5
alanine	C00041-C00133
alanine_13C1
alanine_13C2
alanine_13C3
AMP / dGMP	C00020 / C00362
AMP / dGMP_13C1
AMP / dGMP_13C10
AMP / dGMP_13C2
AMP / dGMP_13C5
AMP / dGMP_13C6
AMP / dGMP_13C7
AMP / dGMP_13C8
AMP / dGMP_13C9
aspartate	C16433-C00049
aspartate_13C1
aspartate_13C2
aspartate_13C3
aspartate_13C4
ATP / dGTP	C00002 / C00286
ATP / dGTP_13C10
ATP / dGTP_13C5
ATP / dGTP_13C6
ATP / dGTP_13C7
ATP / dGTP_13C8
ATP / dGTP_13C9
choline+	C00114
choline_13C1+
choline_13C2+
choline_13C3+
choline_13C4+
choline_13C5+
citrate(iso)/citrate	C00311 / C00063
citrate(iso)/citrate_13C1
citrate(iso)/citrate_13C2
citrate(iso)/citrate_13C3
citrate(iso)/citrate_13C4
citrate(iso)/citrate_13C5
citrate(iso)/citrate_13C6
CMP	C00055
CMP_13C5
CMP_13C6
CMP_13C7
CMP_13C8
CMP_13C9
Crotonyl-CoA	C00877
CTP	C00063
CTP_13C5
CTP_13C6
CTP_13C7
CTP_13C8
CTP_13C9
cystathionine	C00542
cystathionine_13C1
cysteine	C00736-C00097
cysteine_13C1
cysteine_13C2
cysteine_13C3
dATP	C00131
dATP_13C10
dATP_13C5
dATP_13C6
dATP_13C7
dATP_13C8
dATP_13C9
dCTP	C00458
dCTP_13C5
dCTP_13C6
dCTP_13C7
dCTP_13C8
dCTP_13C9
deoxyguanosine	C00330
deoxyguanosine_13C10
deoxyguanosine_13C5
deoxyguanosine_13C6
deoxyguanosine_13C7
deoxyguanosine_13C8
deoxyguanosine_13C9
D-galactosamine/glucosamine-1/6-phosphate	C03783 / C00352 / C06156 / C00352
D-galactosamine/glucosamine-1/6-phosphate_13C6
D-ribose-1/5-phosphate	C00620 / C00117
D-ribose-1/5-phosphate_13C1
D-ribose-1/5-phosphate_13C2
D-ribose-1/5-phosphate_13C3
D-ribose-1/5-phosphate_13C4
D-ribose-1/5-phosphate_13C5
D-sedoheptulose-7-phosphate	C05382
D-sedoheptulose-7-phosphate_13C1
D-sedoheptulose-7-phosphate_13C2
D-sedoheptulose-7-phosphate_13C3
D-sedoheptulose-7-phosphate_13C4
D-sedoheptulose-7-phosphate_13C5
D-sedoheptulose-7-phosphate_13C6
D-sedoheptulose-7-phosphate_13C7
dTTP	C00459
dTTP_13C10
dTTP_13C5
dTTP_13C6
dTTP_13C7
dTTP_13C8
dTTP_13C9
dUTP	C00460
dUTP_13C5
dUTP_13C6
dUTP_13C7
dUTP_13C8
dUTP_13C9
F-1,6/2,6-P	C00354 / C00665
F-1,6/2,6-P_13C1
F-1,6/2,6-P_13C2
F-1,6/2,6-P_13C3
F-1,6/2,6-P_13C4
F-1,6/2,6-P_13C5
F-1,6/2,6-P_13C6
F6P/G1P/G6P	C00085 / C00103 / C00092
F6P/G1P/G6P_13C1
F6P/G1P/G6P_13C2
F6P/G1P/G6P_13C3
F6P/G1P/G6P_13C4
F6P/G1P/G6P_13C5
F6P/G1P/G6P_13C6
fructose / mannose	C00095 / C00159
fumarate	C00122
fumarate_13C1
fumarate_13C2
fumarate_13C3
fumarate_13C4
galactose / glucose	C00124 / C00267
GAP / DHAP	C00118 / C00111
GAP / DHAP_13C1
GAP / DHAP_13C2
GAP / DHAP_13C3
glucose_13C6
glutamate	C00302-C00025
glutamate_13C1
glutamate_13C2
glutamate_13C3
glutamate_13C4
glutamate_13C5
glutamine	C00303-C00064
glutamine_13C1
glutamine_13C2
glutamine_13C3
glutamine_13C4
glutamine_13C5
glutathione	C00051
glutathione_13C1
glutathione_13C2
glutathione_13C3
glutathione_13C4
glutathione_13C5
glutathione disulfide	C00127
glutathione disulfide_13C1
glutathione disulfide_13C2
glutathione disulfide_13C3
glutathione disulfide_13C4
glutathione disulfide_13C5
glycerate	C00258
glycerate_13C1
glycerate_13C2
glycerate_13C3
glycerol-2/3-phosphate	C02979 / C00093
glycerol-2/3-phosphate_13C2
glycerol-2/3-phosphate_13C3
glycine	C00037
glycine_13C1
glycine_13C2
GMP	C00144
GMP_13C10
GMP_13C5
GMP_13C6
GMP_13C7
GMP_13C8
GMP_13C9
GTP	C00044
GTP_13C10
GTP_13C5
GTP_13C6
GTP_13C7
GTP_13C8
GTP_13C9
guanosine	C00387
guanosine_13C10
guanosine_13C5
guanosine_13C6
guanosine_13C7
guanosine_13C8
guanosine_13C9
IDP	C00104
IDP_13C10
IDP_13C5
IDP_13C6
IDP_13C7
IDP_13C8
IDP_13C9
IMP	C00130
IMP_13C10
IMP_13C5
IMP_13C6
IMP_13C7
IMP_13C8
IMP_13C9
itaconic acid	C00490
itaconic acid_13C1
itaconic acid_13C2
lactate	C01432-C00186
lactate_13C1
lactate_13C2
lactate_13C3
leucine / leucine(iso)	C16439-C00123 / C16434-C00407
leucine / leucine(iso)_13C1
leucine / leucine(iso)_13C2
leucine / leucine(iso)_13C3
leucine / leucine(iso)_13C6
malate	C00711-C00149
malate_13C1
malate_13C2
malate_13C3
malate_13C4
mevalonate	C00418
mevalonate_13C1
mevalonate_13C2
mevalonate_13C3
mevalonate_13C4
mevalonate_13C5
mevalonate_13C6
N-acetyl-glucosamine-1/6-phosphate	C04256 / C00357
N-acetyl-glucosamine-1/6-phosphate_13C6
N-acetyl-glucosamine-1/6-phosphate_13C8
NAD+	C00003
NADH	C00004
NADP+	C00006
NADPH	C00005
N-carbamoyl-L-aspartate	C00438
N-carbamoyl-L-aspartate_13C1
N-carbamoyl-L-aspartate_13C2
N-carbamoyl-L-aspartate_13C3
N-carbamoyl-L-aspartate_13C4
N-carbamoyl-L-aspartate_13C5
oxaloacetate	C00036
oxaloacetate_13C1
oxaloacetate_13C2
oxaloacetate_13C3
oxaloacetate_13C4
phosphoenolpyruvate	C00074
phosphoenolpyruvate_13C1
phosphoenolpyruvate_13C2
phosphoenolpyruvate_13C3
PRPP	C00119
PRPP_13C1
PRPP_13C2
PRPP_13C3
PRPP_13C4
PRPP_13C5
pyruvate	C00022
pyruvate_13C1
pyruvate_13C2
pyruvate_13C3
S-adenosyl-L-homoCysteine	C00021
S-adenosyl-L-homoCysteine_13C1
S-adenosyl-L-methionine	C00019
S-adenosyl-L-methionine_13C1
S-adenosyl-L-methionine_13C2
S-adenosyl-L-methionine_13C3
S-adenosyl-L-methionine_13C4
S-adenosyl-L-methionine_13C5
S-adenosyl-L-methionine_13C6
S-adenosyl-L-methionine_13C7
S-adenosyl-L-methionine_13C8
S-adenosyl-L-methionine_13C9
serine	C00716-C00065
serine_13C1
serine_13C2
serine_13C3
sorbitol / galactitol / L-iditol / manitol	C00794 / C01697 / C01507 / C00392
sorbitol / galactitol / L-iditol / manitol_13C6
succinate	C00042
succinate_13C1
succinate_13C2
succinate_13C3
succinate_13C4
thiamine diphosphate+	C00068
thiamine phosphate+	C01081
thiamine+	C00378
UDP-N-acetyl-galactosamine/glucosamine	C00203 / C00043
UDP-N-acetyl-galactosamine/glucosamine_13C13
UDP-N-acetyl-galactosamine/glucosamine_13C6
UDP-N-acetyl-galactosamine/glucosamine_13C8
UMP	C00105
UMP_13C5
UMP_13C6
UMP_13C7
UMP_13C8
UMP_13C9
UTP	C00075
UTP_13C5
UTP_13C6
UTP_13C7
UTP_13C8
UTP_13C9
xylitol / arabitol / ribito	C00379/ C01904 / C00532 / C00474
xylitol / arabitol / ribito_13C5
METABOLITES_END
#END