#METABOLOMICS WORKBENCH ZhanZZ_20231123_204440 DATATRACK_ID:4473 STUDY_ID:ST002989 ANALYSIS_ID:AN004909 PROJECT_ID:PR001861
VERSION             	1
CREATED_ON             	November 29, 2023, 8:47 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolic profiling of NPM1-deficient reparative BMDMs
PR:PROJECT_SUMMARY               	BMDMs (1×107) were either induced toward the reparative phenotype as described
PR:PROJECT_SUMMARY               	above or left unstimulated. These BMDMs were then used to perform a metabolomics
PR:PROJECT_SUMMARY               	assay at Shanghai Biotree Biotech Co. Ltd. (China). Briefly, for each sample,
PR:PROJECT_SUMMARY               	500 μl precooled MeOH/H2O (3/1, v/v) was added in. The samples were then
PR:PROJECT_SUMMARY               	vortexed for 30 sec. After precooling in dry ice, the samples were frozen and
PR:PROJECT_SUMMARY               	thawed three times in liquid nitrogen. They were then vortexed for 30 sec and
PR:PROJECT_SUMMARY               	sonicated for 15 min in an ice-water bath. Next, as a subsequent step, the
PR:PROJECT_SUMMARY               	samples were incubated at -40 °C for 1 h and centrifuged at 12000 rpm for 15
PR:PROJECT_SUMMARY               	min at 4 °C (RCF = 13800 g, R = 8.6 cm). Afterwards, an aliquot of 400 μl of
PR:PROJECT_SUMMARY               	clear supernatant was collected and dried by spinning. As a reconstitution
PR:PROJECT_SUMMARY               	solution, mix 200 ml of ultrapure water with the residue. The reconstituted
PR:PROJECT_SUMMARY               	samples were vortexed before passing through the filter of the centrifuge tube,
PR:PROJECT_SUMMARY               	after which they were transferred to inserts in injection vials for HPLC-MS/MS
PR:PROJECT_SUMMARY               	analysis. The HPIC separation was carried out using an Thermo Scientific Dionex
PR:PROJECT_SUMMARY               	ICS-6000 HPIC System (Thermo Scientific), equipped with Dionex IonPac AS11-HC
PR:PROJECT_SUMMARY               	(2× 250 mm) and AG11-HC (2 mm×50 mm) columns. An AB SCIEX 6500 QTRAP+ triple
PR:PROJECT_SUMMARY               	quadrupole mass spectrometer (AB Sciex), equipped with an electrospray
PR:PROJECT_SUMMARY               	ionization (ESI) interface, in multiple reaction monitoring (MRM) mode, was
PR:PROJECT_SUMMARY               	applied for assay development. AB SCIEX Analyst Work Station Software (1.6.3 AB
PR:PROJECT_SUMMARY               	SCIEX), MultiQuant 3.0.3. software and Chromeleon7 were employed for MRM data
PR:PROJECT_SUMMARY               	acquisition and processing. The finalized dataset, inclusive of compound name,
PR:PROJECT_SUMMARY               	sample name, and concentration, was imported into SIMCA 16.0.2 software
PR:PROJECT_SUMMARY               	(Sartorius Stedim Data Analytics AB, Umea, Sweden) for comprehensive
PR:PROJECT_SUMMARY               	multivariate analysis. The data were subjected to scaling and logarithmic
PR:PROJECT_SUMMARY               	transformation to mitigate the effects of noise and excessive variance of the
PR:PROJECT_SUMMARY               	variables. After that, we utilized the R packages tidyverse, dplyr, magrittr,
PR:PROJECT_SUMMARY               	ggplot2, and ggrepel for data analysis and the construction of a volcano plot.
PR:PROJECT_SUMMARY               	Additionally, the R packages circlize and reshape2 were employed in the creation
PR:PROJECT_SUMMARY               	of a chord diagram. For the generation of a heatmap, we made use of the R
PR:PROJECT_SUMMARY               	package pheatmap.
PR:INSTITUTE                     	Renji Hospital, Shanghai Jiao Tong University School of Medicine
PR:LAST_NAME                     	Zhan
PR:FIRST_NAME                    	Zhenzhen
PR:ADDRESS                       	160 Pujian Road, Shanghai, Shanghai, 200127, China
PR:EMAIL                         	zhanzz2022@sjtu.edu.cn
PR:PHONE                         	86-21-61569249
#STUDY
ST:STUDY_TITLE                   	Targeting NPM1 Epigenetically Promotes Post-infarction Cardiac Repair by
ST:STUDY_TITLE                   	Reprogramming Reparative Macrophage Metabolism
ST:STUDY_SUMMARY                 	Reparative macrophages play a crucial role in limiting excessive fibrosis and
ST:STUDY_SUMMARY                 	promoting cardiac repair after myocardial infarction (MI), highlighting the
ST:STUDY_SUMMARY                 	significance of enhancing their reparative phenotype for wound healing.
ST:STUDY_SUMMARY                 	Metabolic adaptation orchestrates the phenotypic transition of macrophages;
ST:STUDY_SUMMARY                 	however, the precise mechanisms governing metabolic reprogramming of cardiac
ST:STUDY_SUMMARY                 	reparative macrophages remain poorly understood. In this study, we investigated
ST:STUDY_SUMMARY                 	the role of Nucleophosmin 1 (NPM1) in the metabolic and phenotypic shift of
ST:STUDY_SUMMARY                 	cardiac macrophages in the context of MI, and explored the effect of targeting
ST:STUDY_SUMMARY                 	NPM1 for ischemic tissue repair.
ST:INSTITUTE                     	Renji Hospital, Shanghai Jiao Tong University School of Medicine
ST:LAST_NAME                     	Zhan
ST:FIRST_NAME                    	Zhenzhen
ST:ADDRESS                       	160 Pujian Road, Shanghai, Shanghai, 200127, China
ST:EMAIL                         	zhanzz2022@sjtu.edu.cn
ST:PHONE                         	86-21-61569249
#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           	-	G1.1	Genotype:Wild-type	Treatment=IL-4; RAW_FILE_NAME=G1.1.mzML
SUBJECT_SAMPLE_FACTORS           	-	G1.2	Genotype:Wild-type	Treatment=IL-4; RAW_FILE_NAME=G1.2.mzML
SUBJECT_SAMPLE_FACTORS           	-	G1.3	Genotype:Wild-type	Treatment=IL-4; RAW_FILE_NAME=G1.3.mzML
SUBJECT_SAMPLE_FACTORS           	-	G1.4	Genotype:Wild-type	Treatment=IL-4; RAW_FILE_NAME=G1.4.mzML
SUBJECT_SAMPLE_FACTORS           	-	G1.5	Genotype:Wild-type	Treatment=IL-4; RAW_FILE_NAME=G1.5.mzML
SUBJECT_SAMPLE_FACTORS           	-	G1.6	Genotype:Wild-type	Treatment=IL-4; RAW_FILE_NAME=G1.6.mzML
SUBJECT_SAMPLE_FACTORS           	-	G1.7	Genotype:Wild-type	Treatment=IL-4; RAW_FILE_NAME=G1.7.mzML
SUBJECT_SAMPLE_FACTORS           	-	G1.8	Genotype:Wild-type	Treatment=IL-4; RAW_FILE_NAME=G1.8.mzML
SUBJECT_SAMPLE_FACTORS           	-	G2.1	Genotype:Npm1-knockout	Treatment=IL-4; RAW_FILE_NAME=G2.1.mzML
SUBJECT_SAMPLE_FACTORS           	-	G2.2	Genotype:Npm1-knockout	Treatment=IL-4; RAW_FILE_NAME=G2.2.mzML
SUBJECT_SAMPLE_FACTORS           	-	G2.3	Genotype:Npm1-knockout	Treatment=IL-4; RAW_FILE_NAME=G2.3.mzML
SUBJECT_SAMPLE_FACTORS           	-	G2.4	Genotype:Npm1-knockout	Treatment=IL-4; RAW_FILE_NAME=G2.4.mzML
SUBJECT_SAMPLE_FACTORS           	-	G2.5	Genotype:Npm1-knockout	Treatment=IL-4; RAW_FILE_NAME=G2.5.mzML
SUBJECT_SAMPLE_FACTORS           	-	G2.6	Genotype:Npm1-knockout	Treatment=IL-4; RAW_FILE_NAME=G2.6.mzML
SUBJECT_SAMPLE_FACTORS           	-	G2.7	Genotype:Npm1-knockout	Treatment=IL-4; RAW_FILE_NAME=G2.7.mzML
SUBJECT_SAMPLE_FACTORS           	-	G2.8	Genotype:Npm1-knockout	Treatment=IL-4; RAW_FILE_NAME=G2.8.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	BMDMs (1×10^7) were induced toward the reparative phenotype using recombinant
CO:COLLECTION_SUMMARY            	murine IL-4.BMDMs were counted and washed with PBS.
CO:SAMPLE_TYPE                   	Bone marrow
#TREATMENT
TR:TREATMENT_SUMMARY             	mouse bone marrow cells were flushed out from mouse femurs using RPMI 1640 and
TR:TREATMENT_SUMMARY             	cultured in a complete RPMI 1640 medium (added with 10% fetal bovine serum and
TR:TREATMENT_SUMMARY             	1% penicillin/streptomycin) supplemented with 20 ng/ml M-CSF for 7 days to
TR:TREATMENT_SUMMARY             	generate mature BMDMs. BMDMs were stimulated with 20 ng/ml IL-4 for 12 h to
TR:TREATMENT_SUMMARY             	induce a reparative phenotype.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For each sample, 500 μl precooled MeOH/H2O (3/1, v/v) was added in. The samples
SP:SAMPLEPREP_SUMMARY            	were then vortexed for 30 sec. After precooling in dry ice, the samples were
SP:SAMPLEPREP_SUMMARY            	frozen and thawed three times in liquid nitrogen. They were then vortexed for 30
SP:SAMPLEPREP_SUMMARY            	sec and sonicated for 15 min in an ice-water bath. Next, as a subsequent step,
SP:SAMPLEPREP_SUMMARY            	the samples were incubated at -40 °C for 1 h and centrifuged at 12000 rpm for
SP:SAMPLEPREP_SUMMARY            	15 min at 4 °C (RCF = 13800 g, R = 8.6 cm). Afterwards, an aliquot of 400 μl
SP:SAMPLEPREP_SUMMARY            	of clear supernatant was collected and dried by spinning. As a reconstitution
SP:SAMPLEPREP_SUMMARY            	solution, mix 200 ml of ultrapure water with the residue. The reconstituted
SP:SAMPLEPREP_SUMMARY            	samples were vortexed before passing through the filter of the centrifuge tube,
SP:SAMPLEPREP_SUMMARY            	after which they were transferred to inserts in injection vials for HPLC-MS/MS
SP:SAMPLEPREP_SUMMARY            	analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Ion exchange
CH:INSTRUMENT_NAME               	Thermo Scientific Dionex ICS-6000 HPIC
CH:COLUMN_NAME                   	Dionex IonPac AS11-HC (250 × 2mm, 9um, 2000Ã) and AG11-HC (50 × 2 mm,
CH:COLUMN_NAME                   	13um)
CH:SOLVENT_A                     	100 mM NaOH/water; water
CH:SOLVENT_B                     	water
CH:SOLVENT_C                     	2 mM acetic acid in methanol
CH:FLOW_GRADIENT                 	0.15 mL/min: 0min:20%/80%, 3.01min:20%/80%,12min:50%/50%, 21min:100%/100%,
CH:FLOW_GRADIENT                 	26min:100%/100%, 26.1min:20%/80%,0min:80%/20%, 30min:80%/20%
CH:FLOW_RATE                     	0.15 mL/min
CH:COLUMN_TEMPERATURE            	30 ℃
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 6500+
MS:INSTRUMENT_TYPE               	QTRAP
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	AB SCIEX Analyst Work Station Software (1.6.3 AB SCIEX), MultiQuant
MS:MS_COMMENTS                   	3.0.3.software and Chromeleon7 were employed for MRM data acquisition and
MS:MS_COMMENTS                   	processing.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	pmol
MS_METABOLITE_DATA_START
Samples	G1.1	G1.2	G1.3	G1.4	G1.5	G1.6	G1.7	G1.8	G2.1	G2.2	G2.3	G2.4	G2.5	G2.6	G2.7	G2.8
Factors	Genotype:Wild-type	Genotype:Wild-type	Genotype:Wild-type	Genotype:Wild-type	Genotype:Wild-type	Genotype:Wild-type	Genotype:Wild-type	Genotype:Wild-type	Genotype:Npm1-knockout	Genotype:Npm1-knockout	Genotype:Npm1-knockout	Genotype:Npm1-knockout	Genotype:Npm1-knockout	Genotype:Npm1-knockout	Genotype:Npm1-knockout	Genotype:Npm1-knockout
2-Hydroxyglutaric acid	353.56935	286.052825	272.18305	282.9775	239.459175	231.02065	424.797925	340.7256	228.3125088	221.9584252	236.7526931	288.9175097	299.9956142	249.488631	283.1123649	319.2852282
2-Isopropylmalic acid	0.9983	2.22485	1.34145	2.02645	1.675625	1.95355	2.642275	1.66305	2.508801918	2.447072767	2.43124356	2.641776648	2.583294632	2.535454724	1.931518668	2.819041185
3-Phosphoglyceric acid	662.716875	602.808875	572.15265	524.734	463.308625	635.65915	676.59855	506.1987	1371.690532	1240.373248	1363.876254	964.2621714	675.422913	714.2932569	982.1174217	891.5440832
4-Hydroxyphenylpyruvic acid	81.3248	96.284175	93.56405	84.309575	99.989375	94.12045	87.942	91.0897	122.1228408	98.08766312	61.52194483	41.64580102	34.27246617	49.44260163	69.91575844	76.30630261
6-Phosphogluconic acid	240.5202	118.50755	94.94755	96.25725	208.67475	299.734575	61.190625	29.993825	2089.805422	1126.168022	2045.773817	1550.940041	1189.820744	618.0879713	698.801929	654.9214016
Adenosine diphosphate	2114.284425	36.3303	22.5604	1305.470875	1001.837425	27.086525	2846.81925	768.754775	246.5635409	150.6115049	158.577258	210.3189543	230.9646058	154.7419443	208.1178201	176.8085079
Adenosine triphosphate	1151.344325			451.242	306.68855	32.6418	955.101	383.8435	29.38434418	16.81402494	18.35588701	29.57093422	52.61077333	11.55427639	19.51661074	13.16886605
alpha-Ketoglutaric acid	46.966425	42.69085	28.317425	22.268875	30.4687	17.7156	24.656575	54.2128	104.7069477	227.8293493	324.8937877	427.5779611	161.9903358	226.5613289	310.6725448	105.3285927
alpha-Ketoisovaleric acid	25.363475	22.25485	16.678125	17.108875	18.335575	15.863825	16.758275	18.602575	56.8180971	67.32409939	153.3764063	115.7874865	73.55982223	86.6117799	69.80701848	56.48264555
cis-Aconitic acid	142.72585	78.073575	59.35565	61.885475	60.217275	73.642875	54.870625	67.2949	44.1868953	47.08093876	42.9280689	48.77017857	63.2198374	41.3403344	47.48063324	62.95108537
Citric acid	10861.06818	6320.028325	5254.9558	5318.3068	5790.589625	5948.684775	4920.32775	5889.8297	1470.137788	1822.039889	1617.594548	1797.215163	2019.103682	1612.570293	2045.675616	2598.775782
Cyclic 3',5'-AMP	2.4274	2.700175	1.7547	2.82715	2.063525	1.476475	3.1914	2.3114	1.127090398	0.559968002	0.588582005	0.872871475	0.918696002	0.773300193	0.775131339	0.825607328
Cysteic acid	23.6559	34.77775	24.7695	19.988625	38.222225	36.519525	27.833225	22.15095	22.4449095	29.59169437	26.2065915	19.62099371	20.02688361	17.44688431	22.95097957	21.12511369
Dihydroxyacetone phosphate	108.8036	5.231825	1.517725	8.479625			44.45085	52.816875	3.947717022	2.130330769	1.720359284	3.016108964	2.877974999	2.121851729	1.211040243	2.45501641
Erythrose 4-phosphate	164.9558617	90.29594313	82.66809379	77.01068887	152.3298416	203.9690535			2188.542304	1250.506069	2124.983126	1591.68055	1220.954712	736.7872766	803.2816613	775.5216648
Flavin mononucleotide	204.208275	104.122475	141.716	141.9549	63.9606	118.497375	75.5057	76.8903	11.59709649	20.51669325	27.35110786	26.99196743	11.00362564	28.48225136	24.82489916	23.28291556
Flavine-adenine dinucleotide	21.019175	75.79235	36.160925	43.942825	68.763325	29.230475	67.936625	61.2197	53.81868162	42.27086514	41.62153622	47.54833205	50.839745	28.55180846	38.99803906	33.06660901
Fructose 1,6-bisphosphate	611.176075	36.5929	14.30885	49.965075		12.2116	251.541975	304.56045	94.06668043	87.10310608	83.70723932	96.03520149	94.61920482	83.93948939	67.56516889	100.1152065
Fructose 6-phosphate	155.41775	141.25605	105.980425	77.46165	120.2498	113.6612	61.217525	48.223225	654.2762055	548.4679478	609.4765139	370.863175	304.065568	571.3848644	408.0286632	674.0641751
Fumaric acid	960.33405	795.787775	746.7286	768.102225	682.651825	692.1097	633.1991	647.9366	1101.39748	957.8690712	919.5849389	951.0395128	886.1094843	1190.989904	912.0767175	1083.759618
Glucaric acid	16.189625	19.0524	14.237975	14.0773	15.18215	14.886475	12.81655	12.56145	14.8300905	16.56604766	17.7126193	14.93140445	14.23653405	13.88423373	16.03674149	18.67948891
Gluconic acid	329.673025	275.73665	276.759625	287.322675	184.49395	186.7567	329.347775	348.3432	163.0151055	190.3151584	175.7770048	204.2375119	210.7861738	145.1066916	173.1577766	175.5066298
Glucose 6-phosphate	638.693875	283.901	276.5219	255.635025	187.336025	282.099575	217.861225	117.332275	3261.805574	2202.462296	2668.56532	1544.435977	1369.535684	2613.516311	1519.9425	2947.531881
Glucuronic acid	34.534125	36.766075	30.176075	26.037375	29.171675	31.14115	29.993675	30.099925	14.3474459	19.69507163	18.65107681	18.24964337	22.38355634	18.73940312	20.33668719	24.50621448
Glyceric acid	67.969925	52.161725	59.43455	49.92865	41.689075	46.06175	49.9907	50.25775	318.3611303	276.2499055	299.8091892	369.4888966	488.0762279	312.6117377	178.3615004	372.39925
Glycerol 3-phosphate	658.4046	705.461825	699.258325	623.0087	672.65575	749.49825	364.101425	332.71955	756.5621292	600.4178923	549.0117924	450.4658677	432.8545014	346.0969149	565.6869013	395.9758102
Glycolic acid	59.32735	48.404275	44.45485	33.05985	38.328725	42.4541	49.348775	57.621375	207.0821493	176.7924961	173.3681844	225.9544584	233.6445147	187.0015716	142.6359213	232.1491296
Glyoxylic acid	49.66495	91.303625	70.2327	62.345575	67.101225	60.5451	61.49945	74.292825	17.04075284	21.79654614	13.21698472	16.74906442	17.87327617	14.94416849	13.03106174	23.65371715
Guanosine diphosphate	800.49475	221.124175	378.470325	664.5608	454.166875	161.91735	659.957775	710.10885	135.840589	62.30172478	101.9952335	91.8183564	64.90023695	69.85004813	110.2555808	66.67535604
Guanosine triphosphate	507.530375	41.1526	55.256975	241.940175	147.3307	53.1318	326.832575	430.661575	17.05777751	8.404034986	11.49729539	19.30266828	16.9905775	8.145539998	9.588230157	8.954586742
Hippuric acid	84.891125	94.045825	92.576925	87.391925	93.73615	91.98465	79.02665	91.05205	115.6508565	94.4445708	56.74161605	37.14462858	32.3259329	46.39041421	62.45705733	72.58557897
Homogentisic acid	52.152675	54.955825	52.250025	49.65575	55.129275	55.50655	56.384375	57.94735	30.50616027	34.44649776	27.77981318	20.06063751	16.89871028	23.21529573	26.12690709	29.1119375
Indoleacetic acid	142.39365	79.432525	61.2998	63.41835	60.503775	73.27235	54.649925	67.5647	44.75567062	48.59103904	43.46979046	50.52439511	63.26921334	40.4689789	46.7224165	65.13213063
L-Lactic acid	25065.27828	24975.23693	23473.99115	22571.72168	20923.24483	20671.19365	17124.54673	19895.49365	17102.27453	14433.65165	15865.38718	13853.33711	13542.35555	16384.47102	12177.25791	17099.54674
Maleic acid	6.396475	6.00105	5.386175	5.81885	3.972775	5.784375	4.8998	4.280025	6.64044072	6.352010205	6.937068082	6.328437127	6.099886196	4.969111641	4.19636373	7.479738307
Malic acid	3704.620975	2850.2124	2190.42265	2360.80625	2299.418425	2281.157425	3131.52355	2502.99705	4024.259647	3586.658291	3568.899033	4202.086225	4091.850765	4594.223061	3198.257948	4494.183008
Mannose 6-phosphate	126.0992	101.2012	87.337	87.544325	83.9294	104.46065	66.09015	56.46215	436.3181666	372.05325	458.7579581	143.7807584	86.45796831	335.3812148	261.3273107	376.2001876
Methylmalonic acid	16.52332045	20.99338638	16.95372154	16.26431332	18.06796292	19.4371785	112.447279	67.80503481	12.14972528	21.7805212	25.04508238	16.83265503	15.468153	18.79340476	28.3054678	35.44349891
Mevalonic acid	0.486925	0.389125	0.5372	0.324675	0.458075	0.3971	0.2896	0.413325	0.27900286	0.347683143	0.344735062	0.209994081	0.191168826	0.405349386	0.416508146	0.387094582
Orotic acid	27.109175	17.52755	9.56325	10.0463	15.0174	13.544375	7.8337	10.629225	7.131975184	6.43913042	6.597807868	7.857658349	8.864492369	8.021338855	4.762920753	8.268447574
Phosphoenolpyruvic acid	91.91465	122.944675	200.33355	142.79705	43.9814	153.5757	263.77065	121.0941	809.0013843	710.342385	900.9907031	384.5843352	161.3744071	244.4300173	549.8648826	329.6930166
Picolinic acid	47.17525	52.596475	49.8011	46.6176	54.910025	56.706625	53.210975	52.843925	28.24978753	30.727252	25.71476053	17.8783955	17.16871072	20.16074293	23.06379307	26.62568835
Pyruvic acid	429.733975	886.8944	427.414175	176.1382	206.118575	256.092925	168.96895	133.7453	950.3275155	2303.647996	2346.925922	2474.728783	975.2839205	1699.815637	1674.117414	2720.321101
Quinolinic acid	49.595025	53.80185	50.375375	49.308875	55.205275	55.973475	54.340425	55.984475	29.84466832	33.87101401	26.99624083	20.42697036	18.39348717	20.30238776	26.2447505	28.58744371
Ribose 5-phosphate	159.814975	574.424875	500.873075	282.7686	188.70095	194.9397	400.7963	281.464025	559.0288284	560.8129937	431.5946565	828.0001311	356.9019853	684.2615519	421.3239898	660.3010248
Sedoheptulose 7-phosphate	101.8683858	523.388219	242.4551751	216.5095357	160.0632227	98.99311641	304.5773304	309.152449	480.4240364	405.3777143	458.8148311	435.391628	345.3297148	457.6057562	655.420462	459.7637579
Succinic acid	3674.601525	4433.571175	4374.13825	4265.9666	3583.39515	3650.1083	7553.247325	5872.130825	692.4150083	1256.898368	1443.501451	1302.665122	1328.17583	1400.07539	1883.699744	1798.962832
Ureidopropionic acid	2.04695	2.381475	2.717725	2.670425	1.524375	1.2909	2.1819	1.71345	7.958298665	5.426703967	6.571685678	6.989716131	10.90366591	5.732122368	2.882234797	5.2282722
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID
2-Hydroxyglutaric acid	C03196
2-Isopropylmalic acid	C02504
3-Phosphoglyceric acid	C00197
4-Hydroxyphenylpyruvic acid	C01179
6-Phosphogluconic acid	C00345
Adenosine diphosphate	C00008
Adenosine triphosphate	C00002
alpha-Ketoglutaric acid	C00026
alpha-Ketoisovaleric acid	C00141
cis-Aconitic acid	C00417
Citric acid	C00158
Cyclic 3',5'-AMP	C00575
Cysteic acid	C00506
Dihydroxyacetone phosphate	C00111
Erythrose 4-phosphate	C00279
Flavin mononucleotide	C00061
Flavine-adenine dinucleotide	C00016
Fructose 1,6-bisphosphate	C05378
Fructose 6-phosphate	C00085
Fumaric acid	C00122
Glucaric acid	C00818
Gluconic acid	C00257
Glucose 6-phosphate	C00668
Glucuronic acid	C00191
Glyceric acid	C00258
Glycerol 3-phosphate	C00093
Glycolic acid	C00160
Glyoxylic acid	C00048
Guanosine diphosphate	C00035
Guanosine triphosphate	C00044
Hippuric acid	C01586
Homogentisic acid	C00544
Indoleacetic acid	C00954
L-Lactic acid	C00186
Maleic acid	C01384
Malic acid	C00149
Mannose 6-phosphate	C00275
Methylmalonic acid	C02170
Mevalonic acid	C00418
Orotic acid	C00295
Phosphoenolpyruvic acid	C00074
Picolinic acid	C10164
Pyruvic acid	C00022
Quinolinic acid	C03722
Ribose 5-phosphate	C00117
Sedoheptulose 7-phosphate	C05382
Succinic acid	C00042
Ureidopropionic acid	C02642
METABOLITES_END
#END