#METABOLOMICS WORKBENCH akane_kanasaki_20210119_224723 DATATRACK_ID:2405 STUDY_ID:ST001668 ANALYSIS_ID:AN002721 PROJECT_ID:PR001071
VERSION             	1
CREATED_ON             	January 28, 2021, 1:16 pm
#PROJECT
PR:PROJECT_TITLE                 	D-Allulose effects on metabolomics profile in rodents
PR:PROJECT_SUMMARY               	To determine the metabolomics profile after D-allulose intake.
PR:INSTITUTE                     	Matsutani Chemical Industry Co., Ltd.
PR:LAST_NAME                     	Kanasaki
PR:FIRST_NAME                    	Akane
PR:ADDRESS                       	5-3 Kita-Itami, Itami, Hyogo, 664-8508, Japan
PR:EMAIL                         	akane-kanasaki@matsutani.co.jp
PR:PHONE                         	81-72-771-2052
#STUDY
ST:STUDY_TITLE                   	D-Allulose effects on hepatic metabolomics profile in rodents
ST:STUDY_SUMMARY                 	To determine the hepatic metabolomics profile after D-allulose intake.
ST:INSTITUTE                     	Matsutani Chemical Industry Co., Ltd.
ST:LAST_NAME                     	Kanasaki
ST:FIRST_NAME                    	Akane
ST:ADDRESS                       	5-3 Kita-Itami, Itami, Hyogo, 664-8508, Japan
ST:EMAIL                         	akane-kanasaki@matsutani.co.jp
ST:PHONE                         	81-72-771-2052
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Rattus norvegicus
SU:TAXONOMY_ID                   	10116
#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           	-	C1	Diet:control	
SUBJECT_SAMPLE_FACTORS           	-	C2	Diet:control	
SUBJECT_SAMPLE_FACTORS           	-	C3	Diet:control	
SUBJECT_SAMPLE_FACTORS           	-	C4	Diet:control	
SUBJECT_SAMPLE_FACTORS           	-	C5	Diet:control	
SUBJECT_SAMPLE_FACTORS           	-	C6	Diet:control	
SUBJECT_SAMPLE_FACTORS           	-	P1	Diet:D-Allulose	
SUBJECT_SAMPLE_FACTORS           	-	P2	Diet:D-Allulose	
SUBJECT_SAMPLE_FACTORS           	-	P3	Diet:D-Allulose	
SUBJECT_SAMPLE_FACTORS           	-	P4	Diet:D-Allulose	
SUBJECT_SAMPLE_FACTORS           	-	P5	Diet:D-Allulose	
SUBJECT_SAMPLE_FACTORS           	-	P6	Diet:D-Allulose	
#COLLECTION
CO:COLLECTION_SUMMARY            	The livers were collected and then flash-frozen in liquid N2
CO:SAMPLE_TYPE                   	Liver
#TREATMENT
TR:TREATMENT_SUMMARY             	Seven-week old male Wistar rats were fed AIN-93G-based diets with/without 3%
TR:TREATMENT_SUMMARY             	D-allulose, ad libitum for 4 weeks.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For CE-TOFMS, The frozen tissue was plunged into 50% acetonitrile/Milli-Q water
SP:SAMPLEPREP_SUMMARY            	containing internal standards. The tissues were homogenized thrice, and then
SP:SAMPLEPREP_SUMMARY            	centrifuged. The upper aqueous layer was centrifugally filtered to remove the
SP:SAMPLEPREP_SUMMARY            	proteins. The filtrate was then centrifugally concentrated and re-suspended in
SP:SAMPLEPREP_SUMMARY            	50 µL of Milli-Q water for CE-MS analysis. For LC-TOFMS, the frozen tissue was
SP:SAMPLEPREP_SUMMARY            	plunged into 1% formic acid/acetonitrile containing the internal standard
SP:SAMPLEPREP_SUMMARY            	solution. Tissue was homogenized thrice, and the mixture was yet again
SP:SAMPLEPREP_SUMMARY            	homogenized after adding Milli-Q water and then centrifuged. The supernatant was
SP:SAMPLEPREP_SUMMARY            	collected and 500 1% formic acid/acetonitrile and Milli-Q water were added to
SP:SAMPLEPREP_SUMMARY            	the precipitate. Homogenization and centrifugation were performed as described
SP:SAMPLEPREP_SUMMARY            	previously, and the supernatant was mixed with previously collected one. The
SP:SAMPLEPREP_SUMMARY            	mixed supernatant was filtrated to remove the proteins and phospholipids. The
SP:SAMPLEPREP_SUMMARY            	filtrate was then desiccated and dissolved in 200 µL of isopropanol/Milli-Q
SP:SAMPLEPREP_SUMMARY            	water for LC-MS analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Other
CH:INSTRUMENT_NAME               	Agilent CE
CH:COLUMN_NAME                   	fused silica capillary (50 μm i.d. × 80 cm)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent CE-TOFMS
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	-
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Relative Area
MS_METABOLITE_DATA_START
Samples	C1	C2	C3	C4	C5	C6	P1	P2	P3	P4	P5	P6
Factors	Diet:control	Diet:control	Diet:control	Diet:control	Diet:control	Diet:control	Diet:D-Allulose	Diet:D-Allulose	Diet:D-Allulose	Diet:D-Allulose	Diet:D-Allulose	Diet:D-Allulose
Pyruvic acid	0.001101		0.000727				0.000978	0.000955		0.00045		0.000866
Isobutyric acid Butyric acid		0.000072	0.000119	0.000044				0.000061	0.000045	0.00004		0.000041
Lactic acid	0.144	0.16	0.135	0.125	0.086	0.155	0.157	0.145	0.124	0.139	0.103	0.1
2-Hydroxyisobutyric acid	0.000143	0.000079	0.000119	0.000105	0.000112	0.000104	0.000081	0.0001	0.000096	0.000082		
3-Hydroxybutyric acid	0.00762	0.00411	0.00577	0.0034	0.00508	0.00347	0.00469	0.00772	0.00415	0.00488	0.00349	0.0043
2-Hydroxybutyric acid	0.001105	0.000989	0.000895	0.000777	0.000711	0.00106	0.000633	0.000815	0.000888	0.001007	0.000536	0.000642
Fumaric acid	0.003043	0.004256	0.003453	0.004218	0.003198	0.00342	0.004375	0.005168	0.005038	0.004414	0.004648	0.004195
Caproic acid	0.000035	0.000026		0.000022		0.000028						
N-Acetylglycine	0.000108	0.000037	0.000055				0.000029	0.000053	0.000043	0.000038		
Succinic acid	0.0155	0.0245	0.0208	0.0203	0.0205	0.0263	0.0198	0.0265	0.026	0.0185	0.0198	0.02
2-Hydroxyvaleric acid		0.000051	0.000044	0.000049	0.000039		0.000042			0.000044	0.000035	
2-Hydroxyethanesulfonate	0.000428	0.000427	0.000919	0.0002	0.000307	0.000378	0.000609	0.000258	0.000815	0.000445	0.000086	0.00027
Pyroglutamic acid	0.000936	0.00266	0.00205	0.00287	0.002644	0.004475	0.003631	0.004368	0.008077	0.002974	0.003464	0.002537
N-Acetyl-beta-alanine	0.000052		0.000026	0.000036	0.000023	0.000027		0.000029	0.00002	0.000027		0.000026
N-Acetylalanine			0.000023	0.000022	0.000011	0.000018	0.00002	0.000028	0.000026	0.000024		0.000016
Glutaric acid		0.000123	0.000114			0.000116	0.000116	0.000113	0.000125	0.000087		0.000092
Malic acid	0.0207	0.0282	0.0226	0.0264	0.0204	0.0199	0.0281	0.0289	0.0292	0.0247	0.0283	0.0225
Threonic acid	0.000654	0.000612	0.000533	0.000699	0.000499	0.000596	0.000545	0.001181	0.001134	0.000655	0.000996	0.000617
135.0_9.12	0.000217	0.000168	0.000129	0.000125	0.000164	0.000111	0.000117	0.000091	0.000069	0.000114	0.000128	0.000114
Phosphoethanolamine	0.004072	0.004189	0.004555	0.003062	0.003817	0.003038	0.003246	0.003706	0.003602	0.003074	0.005282	0.003509
Caprylic acid				0.000027	0.000046			0.000048				
144.0_9.4	0.000033	0.000031	0.000023	0.00003	0.000022	0.000035	0.00003	0.000028	0.00003	0.00003	0.000025	
4-Acetamidobutanoic acid	0.000094	0.000038	0.000123	0.000045	0.000052	0.000094	0.000029	0.00005	0.000039	0.000037	0.000035	0.00006
2-Hydroxyglutaric acid	0.000055	0.0001	0.000067	0.000087	0.00008	0.000098	0.000103	0.000092	0.000092	0.000085	0.000103	0.000107
Tartaric acid	0.000425	0.000637	0.000394	0.000447	0.000398	0.000351	0.000367	0.000216	0.00041	0.000255	0.00021	0.000156
Hydrocinnamic acid				0.000056	0.000085	0.000071				0.000059	0.000077	0.000066
3-Sulfino-alanine	0.000045	0.000058	0.00005	0.000055	0.000049	0.000103	0.000084	0.000116	0.000271	0.000067	0.000087	0.000065
Pelargonic acid	0.000139	0.000104	0.000111	0.000127	0.000126	0.000087	0.000101	0.000135	0.000129	0.00013	0.000131	0.000121
3-Hydroxymethylglutaric acid	0.000154		0.0001		0.000112	0.000105	0.000094	0.000145	0.000098	0.000132	0.000105	0.000116
N-Acetylcysteine	0.000046	0.000078	0.000138	0.000131	0.000075	0.000148	0.000183	0.000245	0.000423	0.000158	0.00024	0.000267
Phthalic acid	0.000028					0.000044						
Terephthalic acid	0.000269	0.000268	0.000214	0.000213	0.000233	0.000204	0.000232	0.000203	0.000192	0.000193	0.00025	0.000178
Quinolinic acid	0.000104	0.000053	0.000045	0.00005	0.000038	0.000044	0.00005	0.000056	0.000034	0.00005	0.000047	
166.0_9.5	0.000198	0.000092	0.000209	0.000069	0.000072	0.000086	0.000116	0.000045	0.000105	0.000099	0.000023	0.000055
Phosphoenolpyruvic acid	0.000126	0.000095	0.000074	0.000078	0.000076	0.000047	0.000077	0.00006	0.000052		0.000062	0.00008
Uric acid	0.00534	0.00667	0.00514	0.00354	0.00562	0.00575	0.00461	0.00524	0.00542	0.00442	0.00256	0.00273
Glyceraldehyde 3-phosphate	0.000058		0.000034	0.000051			0.000035	0.000034	0.000023		0.00003	
Dihydroxyacetone phosphate	0.00245	0.0018	0.00098	0.00182	0.00148	0.00179	0.00183	0.00137	0.00132	0.00091	0.00153	0.001
sn-Glycero-3-phosphate	0.0444	0.0554	0.0488	0.0541	0.0419	0.0502	0.0434	0.0533	0.0484	0.045	0.0474	0.0412
Capric acid								0.000053	0.000048	0.000035	0.000052	0.00003
Isovalerylalanine N-Acetylleucine	0.000019	0.000041	0.000029	0.000031	0.000017	0.000027	0.000032	0.000037	0.000039	0.000028	0.000025	0.000021
cis-Aconitic acid							0.000292			0.000175		0.000235
Formiminoglutamic acid	0.000219	0.000262	0.00048	0.000237	0.000207	0.00048	0.000107	0.000479	0.000343	0.000028	0.000525	0.000067
N-Acetylasparagine			0.000024	0.00002					0.000017			0.000015
N-Acetylaspartic acid	0.000088	0.000105	0.000082	0.000049	0.000081	0.000066	0.000074	0.000088	0.000074	0.000078	0.000083	0.000052
Vitamin C	0.0222	0.0149	0.0212	0.0131	0.009	0.0156	0.0047	0.0054	0.0055	0.0042	0.0057	0.0045
Allantoic acid	0.000352	0.000186	0.000339	0.000163	0.000163	0.000283	0.00021	0.000346	0.000267	0.000264	0.000287	0.000256
Pyrophosphate	0.00178		0.00181	0.00139	0.00146	0.0015		0.00142	0.00148	0.00131		0.0014
Hippuric acid	0.000082	0.000551	0.000186		0.000182	0.000045	0.000207	0.000281	0.000066	0.000034		
Homovanillic acid	0.000126	0.000111	0.000122	0.000093	0.000091	0.000127	0.000129	0.000101	0.000128	0.00012	0.000069	0.000078
4-Pyridoxic acid	0.000047	0.000044	0.000033	0.00004	0.000034	0.000059	0.000043	0.000056	0.000047	0.000037	0.000032	0.00004
3-Phosphoglyceric acid	0.000243	0.0002	0.000124	0.00016	0.000149		0.00017	0.000133	0.000115	0.00011	0.000145	0.000138
186.1_7.9	0.000052	0.00004	0.000029	0.000039	0.000032	0.000024		0.00004	0.000028	0.000039	0.000042	0.000025
N-Acetylglutamine	0.000241	0.000232	0.000181	0.000222	0.000093	0.000154	0.00018	0.000175	0.000188	0.000166	0.0002	0.000144
N-Acetylglutamic acid	0.00159	0.0008	0.0013	0.00062	0.00094	0.00063	0.0009	0.00065	0.00077	0.00072	0.00084	0.00079
191.0_8.4	0.00534	0.00511	0.00456	0.00528	0.00428	0.00531	0.00311	0.00352	0.00331	0.00327	0.00416	0.0039
Citric acid	0.00896	0.00513	0.00537	0.0053	0.00462	0.00424	0.00759	0.00651	0.00598	0.00504	0.00558	0.00581
Quinic acid	0.00012	0.000106	0.00004	0.000119	0.000061	0.00009	0.000063	0.000061	0.000089	0.000087	0.000092	0.000125
Phenylacetylglycine	0.000077	0.000046	0.000031	0.000073	0.000062	0.000108	0.000049	0.000151	0.000059	0.000083	0.000076	0.000096
Galacturonic acid	0.000439	0.000162	0.000341	0.000201	0.000222	0.000351	0.000272	0.000213	0.000185	0.000127	0.000134	0.000149
Glucuronic acid	0.000575	0.000273	0.00045	0.000318	0.000319	0.000315	0.00019	0.000237	0.000285	0.000088	0.000176	0.00021
Gulonic acid			0.000062	0.00003	0.000142	0.000073	0.000082	0.000056	0.000041	0.000053		
Gluconic acid	0.02157	0.01414	0.02035	0.01534	0.01456	0.01777	0.00758	0.01067	0.00945	0.0063	0.00834	0.00807
Erythrose 4-phosphate	0.000161											
Lauric acid	0.000372	0.000286	0.000344	0.000303	0.000312	0.000192	0.00028	0.000333	0.000265	0.000286	0.000314	0.000285
209.0_14.0	0.000114	0.000104	0.000099	0.000114	0.00009	0.000085	0.000065	0.00011	0.000088	0.000095	0.000108	0.000113
Glucaric acid	0.000068	0.000035	0.000065	0.000046	0.000042	0.000054						0.000035
Phosphocreatine	0.000072	0.000057	0.000049	0.000083	0.000045	0.000045	0.000063	0.000099	0.000073	0.000052	0.000049	0.00007
213.0_11.1	0.000032	0.000034	0.00004	0.000024	0.000027	0.000037	0.000044	0.00004	0.000016	0.000022	0.000033	0.00003
o-Succinylhomoserine		0.000023		0.00002		0.000023		0.000023		0.000016		
Pantothenic acid	0.000287	0.000243	0.000272	0.000211	0.000213	0.000259	0.000218	0.000216	0.000252	0.00022	0.0002	0.000233
Myristoleic acid			0.000041			0.000014		0.000026	0.000036	0.000026	0.000024	0.000022
227.2_7.5	0.000182	0.000136	0.00022	0.000136	0.000134	0.000097	0.000157	0.000182	0.000164	0.000125	0.000123	0.000153
Ribulose 5-phosphate	0.0112	0.01135	0.01071	0.01087	0.00876	0.01175	0.01069	0.00957	0.01239	0.00889	0.01025	0.00897
Ribose 5-phosphate	0.00234	0.00211	0.00179	0.00219	0.00172	0.00194	0.0024	0.00192	0.0022	0.00189	0.00192	0.00179
Xylulose 5-phosphate	0.000051	0.000029	0.000057	0.000042	0.000032	0.000047	0.000065	0.00006	0.000061	0.000063	0.00006	0.000048
242.1_7.7	0.01916	0.02513	0.02071	0.0176	0.01959	0.03226	0.01039	0.00972	0.01665	0.01266	0.01348	0.01924
243.0_10.2	0.000056	0.00005	0.000043	0.000068	0.00004	0.000058	0.000079	0.000075	0.000083	0.000051	0.00009	0.000051
225.0_14.3	0.002	0.00168	0.00168	0.00149	0.00131	0.00147	0.00088	0.00111	0.00105	0.00076	0.00111	0.00093
255.0_13.7	0.00324	0.00239	0.00261	0.00216	0.00203	0.00242	0.00164	0.00156	0.0017	0.00108	0.00149	0.00134
Glucose 6-phosphate	0.0325	0.047	0.0272	0.048	0.023	0.0469	0.0468	0.0341	0.0427	0.0274	0.0331	0.0273
Fructose 6-phosphate	0.00798	0.01085	0.0067	0.01033	0.00573	0.0115	0.0103	0.00784	0.01028	0.00687	0.0082	0.0069
259.0_10.5	0.000223	0.000223	0.000442	0.000206	0.000229	0.000129	0.000264		0.000281	0.00021	0.000256	0.00019
259.0_10.3	0.000916	0.000558	0.000345	0.000299	0.000415	0.000498	0.001265	0.000769	0.00086	0.000745	0.000714	0.000528
Glucose 1-phosphate	0.004655	0.006772	0.003235	0.006854	0.003511	0.00692		0.002765	0.00346	0.002448	0.002571	0.002473
Sulfotyrosine	0.000078	0.000072	0.000078	0.000067	0.000075	0.000083	0.000078	0.000076	0.000099	0.000067	0.000066	0.000063
2,3-Diphosphoglyceric acid	0.00248	0.0017	0.00147	0.00109	0.00157	0.00122	0.00208	0.00244	0.00226	0.00151	0.00173	0.00151
6-Phosphogluconic acid	0.001035	0.001256	0.000762	0.001173	0.00045	0.001019	0.001118	0.000955	0.001158	0.000658	0.000725	0.000589
Rhein	0.000377	0.00036	0.000535	0.000373	0.000383	0.000398	0.000465	0.000525	0.000614	0.000307	0.000642	0.000577
Xanthosine	0.00291	0.00365	0.00214	0.00339	0.00219	0.00345	0.00213	0.00317	0.00265	0.00232	0.00195	0.00159
Sedoheptulose 7-phosphate	0.0175	0.0203	0.0153	0.0229	0.0117	0.0223	0.0191	0.0153	0.0177	0.0168	0.0159	0.0138
N-Acetylglucosamine 6-phosphate	0.000729	0.000511	0.000481	0.000422	0.000495	0.000435	0.000668	0.00065	0.000521	0.00053	0.000574	0.00051
N-Acetyl-D-glucosamine 1-phosphate	0.001096	0.000667	0.000765	0.000638	0.000663	0.000679	0.000657	0.000676	0.000653	0.000687	0.000767	0.000627
dCMP	0.000098	0.000087	0.000114	0.00007	0.000082	0.000097	0.000081	0.000089	0.000099	0.000079	0.000097	0.000081
N-Acetyl-alpha-neuraminic acid	0.001812	0.001775	0.001476	0.001749	0.001366	0.001601	0.001371	0.001867	0.001442	0.001513	0.00168	0.001421
Ribulose 1,5-bisphosphate	0.000095	0.000042	0.000064	0.00005	0.000061	0.000046	0.000111	0.000067	0.000055	0.000045	0.000088	0.000058
CMP	0.00045	0.000475	0.000614	0.000427	0.000412	0.000456	0.000431	0.000448	0.000528	0.000425	0.000554	0.000527
UMP	0.00869	0.0101	0.00887	0.00841	0.0089	0.00897	0.00722	0.00659	0.00849	0.00751	0.00723	0.00723
N-Glycolylneuraminic acid	0.000103	0.000112	0.000114	0.000099	0.000078	0.00012	0.000073	0.000104	0.000095	0.000083	0.000113	0.000117
3',5' cyclic AMP	0.000036		0.000037	0.000027	0.000033	0.000029	0.000034	0.000042	0.000033	0.000032	0.000042	0.000034
Myo-inositol hexakisphosphate	0.00006	0.000042	0.00007	0.000041	0.000041	0.000058	0.000048		0.000071	0.00004	0.000058	0.000052
dAMP		0.000023	0.000024	0.000019	0.000024	0.000017			0.000036	0.000015	0.000024	
dIMP	0.000044	0.000039	0.000035	0.000032	0.000027	0.000038	0.000026	0.000035	0.000038	0.000019	0.000032	0.000029
AICA ribonucleotide	0.00007	0.00011	0.000063	0.000083	0.000075	0.000072	0.000057	0.00008	0.000072	0.000086	0.00006	0.000087
337.1_7.2	0.000191	0.000136	0.000196	0.000152	0.000112	0.000162	0.000061	0.000103	0.000104	0.000082	0.000115	0.000096
Fructose 1,6-bisphosphate	0.00447	0.00166	0.00043	0.0018	0.00074	0.00161	0.0029	0.00116	0.00146	0.0005	0.00232	0.00075
AMP	0.0347	0.0343	0.0438	0.0298	0.0384	0.036	0.0377	0.0293	0.0399	0.0289	0.0356	0.0389
3'-AMP	0.000693	0.000304	0.000551	0.000281	0.000552	0.000441	0.000318	0.000504	0.000432	0.00038	0.000404	0.000359
IMP	0.00677	0.00694	0.00988	0.00564	0.00821	0.00816	0.00658	0.00693	0.00886	0.00402	0.00695	0.00737
GMP	0.00615	0.00718	0.00739	0.00566	0.00723	0.00633	0.0061	0.00595	0.00679	0.0053	0.00668	0.00669
XMP				0.000018		0.000041		0.00003	0.000033		0.000029	
369.0_14.3	0.00145	0.00064	0.00024	0.00084	0.00033	0.00073	0.00093	0.00038	0.00053	0.00024	0.00077	0.00028
Digalacturonic acid	0.000059	0.000046	0.000068	0.000071	0.000066	0.000058	0.000048	0.00007	0.000052	0.000056	0.000069	0.00006
NADPH	0.00487	0.00445	0.00535	0.00442	0.00405	0.00466	0.00439	0.00611	0.00521	0.00353	0.00494	0.00419
Coenzyme A	0.00598	0.00446	0.00739	0.00555	0.00514	0.00596	0.00556	0.00715	0.00673	0.00455	0.00602	0.00662
dCDP	0.000041		0.000034			0.000028		0.000024	0.000042	0.000029	0.000036	0.000035
Phosphoribosyl pyrophosphate	0.000043		0.00002	0.000027		0.000017	0.000028				0.000034	0.000026
FAD	0.000926	0.000798	0.000878	0.000771	0.000722	0.000731	0.000811	0.000871	0.000891	0.000669	0.000859	0.000843
CDP	0.000124	0.000123	0.000197	0.000143	0.000088	0.000126	0.000122	0.000136	0.000167	0.000095	0.000163	0.000114
UDP	0.0044	0.0039	0.0039	0.0051	0.003	0.0047	0.0037	0.0038	0.0041	0.0035	0.0036	0.0032
Acetyl-CoA	0.0015	0.00129	0.00141	0.00116	0.00111	0.00161	0.00116	0.00151	0.00125	0.00089	0.00069	0.00088
Propionyl-CoA	0.00018	0.000204	0.000194	0.000168	0.000213	0.000275	0.000142	0.000189	0.000142	0.000142	0.000116	0.000135
Isobutyryl-CoA	0.000215	0.00018	0.000275	0.000147	0.000126	0.000407	0.000168	0.000191	0.00022	0.000136	0.000132	0.000144
Trehalose 6-phosphate	0.000029	0.000022	0.000025	0.000018	0.000024	0.00002				0.00002	0.000015	
Thiamine diphosphate	0.000486	0.000407	0.000455	0.000421	0.000344	0.000364	0.000406	0.000384	0.000379	0.0003	0.000483	0.000382
3-Methylbut-2-enoyl-CoA		0.000027			0.000027	0.000018		0.000023		0.000016		
426.0_10.2	0.000307	0.000304	0.000289	0.000249	0.000163	0.000244	0.000271	0.00018	0.00024	0.000161	0.000213	0.000205
ADP	0.0261	0.0202	0.03	0.0227	0.0211	0.0232	0.0251	0.023	0.0267	0.0208	0.026	0.0271
426.0_13.4	0.000417	0.000415	0.000387	0.000343	0.000433	0.000304	0.000371	0.000373	0.000344	0.000286	0.000361	0.000228
Succinyl-CoA Methylmalonyl-CoA	0.000097	0.000077	0.000069	0.000087	0.00007	0.000076	0.00007	0.000082	0.000073	0.000063	0.000074	0.000059
GDP	0.002906	0.002842	0.003821	0.002903	0.002492	0.003185	0.002843	0.003138	0.00349	0.002532	0.003185	0.002905
445.1_7.0	0.00287	0.00212	0.00276	0.0025	0.00176	0.00225	0.00225	0.00229	0.0025	0.00205	0.00261	0.002
Octanoyl-CoA	0.000369	0.000165	0.000174	0.000224	0.00016	0.000218	0.00014	0.000287	0.000278	0.000154	0.000275	0.000244
FMN	0.000069	0.000076	0.000065	0.000051	0.000079	0.000057	0.000082	0.000056	0.000058	0.000054	0.000057	0.000056
Aspartyl adenylate	0.00105	0.0012	0.00116	0.00112	0.00103	0.00117	0.00111	0.00126	0.00147	0.00148	0.00165	0.00132
dCTP	0.00005		0.00004				0.000029	0.000039	0.000025	0.000021	0.000044	
CTP	0.000124	0.000088	0.000209	0.000153	0.000063	0.000098	0.000128	0.000116	0.000122	0.000085	0.000126	0.000104
UTP	0.0053	0.0038	0.0046	0.0061	0.0024	0.0041	0.0041	0.0043	0.0043	0.003	0.0037	0.003
Cytidine 5'-diphosphocholine	0.000467	0.00079	0.000864	0.000749	0.000743	0.000792	0.000616	0.000542	0.000757	0.000685	0.001006	0.000631
ATP	0.0356	0.021	0.0363	0.0308	0.0193	0.0242	0.0311	0.0291	0.0305	0.0225	0.0305	0.0282
GTP	0.00272	0.001994	0.003314	0.002712	0.001594	0.002277	0.002476	0.002784	0.002753	0.002032	0.002714	0.002219
ADP-ribose	0.00257	0.00583	0.00498	0.0049	0.00601	0.00317	0.00707	0.0038	0.00591	0.00522	0.00507	0.00558
dTDP-glucose	0.000116	0.000097	0.000103	0.000102	0.000105	0.000095	0.000115	0.000113	0.0001	0.000097	0.000116	0.000105
UDP-glucose UDP-galactose	0.0267	0.0243	0.0366	0.0242	0.0272	0.0272	0.0328	0.0349	0.0389	0.0208	0.041	0.0382
UDP-glucuronic acid	0.000193	0.000211	0.000227	0.000194	0.000185	0.00021	0.000152	0.000168	0.000182	0.000184	0.000177	0.00017
ADP-glucose GDP-L-fucose	0.00015	0.000131	0.000152	0.000108	0.000121	0.00012	0.000117	0.000123	0.000161	0.000106	0.000149	0.000116
GDP-glucose GDP-mannose	0.001946	0.001924	0.001721	0.00168	0.001359	0.001778	0.001934	0.001767	0.002	0.001491	0.001695	0.001496
GDP-D-galactose	0.0204	0.0164	0.0185	0.017	0.0157	0.0173	0.0185	0.018	0.0178	0.0146	0.0182	0.0168
606.1_8.3	0.000114	0.000092	0.000088	0.000091	0.000058	0.000093	0.000115	0.000101	0.000103	0.000086	0.000084	0.000064
613.1_8.2	0.001095	0.001051	0.001084	0.00105	0.000839	0.000943	0.001101	0.001167	0.001059	0.00099	0.001116	0.001213
NAD+	0.0124	0.0114	0.0137	0.0114	0.0107	0.0126	0.0109	0.0128	0.0134	0.0123	0.0121	0.0123
NADH	0.000741	0.00099	0.001117	0.000736	0.001127	0.001347	0.000649	0.001439	0.001681	0.001005	0.001278	0.001183
3'-Dephospho-CoA	0.00158	0.00108	0.00164	0.00099	0.00089	0.00114	0.00079	0.00103	0.00095	0.00104	0.00101	0.00113
NADP+	0.00805	0.00642	0.00702	0.00718	0.00644	0.00668	0.00724	0.00895	0.00785	0.00688	0.00877	0.00763
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem CID	m/z
Pyruvic acid	1060	87.009
Isobutyric acid Butyric acid	6590264	87.045
Lactic acid	612	89.025
2-Hydroxyisobutyric acid	11671	103.04
3-Hydroxybutyric acid	441	103.04
2-Hydroxybutyric acid	440864	103.04
Fumaric acid	444972	115.004
Caproic acid	8892	115.076
N-Acetylglycine	10972	116.036
Succinic acid	1110	117.019
2-Hydroxyvaleric acid	98009	117.056
2-Hydroxyethanesulfonate	7866	124.992
Pyroglutamic acid	7405	128.035
N-Acetyl-beta-alanine	76406	130.051
N-Acetylalanine	88064	130.052
Glutaric acid	743	131.035
Malic acid	525	133.014
Threonic acid	5460407	135.03
135.0_9.12		135
Phosphoethanolamine	1015	140.012
Caprylic acid	379	143.109
144.0_9.4		144
4-Acetamidobutanoic acid	18189	144.067
2-Hydroxyglutaric acid	43	147.03
Tartaric acid	444305	149.009
Hydrocinnamic acid	107	149.06
3-Sulfino-alanine	1549098	152.002
Pelargonic acid	8158	157.123
3-Hydroxymethylglutaric acid	1662	161.046
N-Acetylcysteine	12035	162.023
Phthalic acid	1017	165.019
Terephthalic acid	7489	165.019
Quinolinic acid	1066	166.014
166.0_9.5		166
Phosphoenolpyruvic acid	1005	166.975
Uric acid	1175	167.021
Glyceraldehyde 3-phosphate	729	168.991
Dihydroxyacetone phosphate	668	168.991
sn-Glycero-3-phosphate	439162	171.006
Capric acid	2969	171.138
Isovalerylalanine N-Acetylleucine		172.099
cis-Aconitic acid	643757	173.008
Formiminoglutamic acid	439233	173.057
N-Acetylasparagine	99715	173.057
N-Acetylaspartic acid	65065	174.041
Vitamin C	54670067	175.025
Allantoic acid	203	175.047
Pyrophosphate	1023	176.935
Hippuric acid	464	178.05
Homovanillic acid	1738	181.051
4-Pyridoxic acid	6723	182.046
3-Phosphoglyceric acid	439183	184.986
186.1_7.9		186.1
N-Acetylglutamine	25561	187.073
N-Acetylglutamic acid	70914	188.057
191.0_8.4		191
Citric acid	311	191.02
Quinic acid	6508	191.056
Phenylacetylglycine	68144	192.066
Galacturonic acid	439215	193.035
Glucuronic acid	94715	193.035
Gulonic acid	6857417	195.05
Gluconic acid	10690	195.051
Erythrose 4-phosphate	122357	199
Lauric acid	3893	199.171
209.0_14.0		209
Glucaric acid	33037	209.03
Phosphocreatine	9548602	210.029
213.0_11.1	5460448	213
o-Succinylhomoserine	439406	218.068
Pantothenic acid	6613	218.103
Myristoleic acid	5281119	225.186
227.2_7.5		227.2
Ribulose 5-phosphate	439184	229.012
Ribose 5-phosphate	439167	229.012
Xylulose 5-phosphate	439190	229.012
242.1_7.7		242.1
243.0_10.2		243
225.0_14.3		255
255.0_13.7		255
Glucose 6-phosphate	5958	259.023
Fructose 6-phosphate	603	259.023
259.0_10.5	160886	259
259.0_10.3		259
Glucose 1-phosphate	65533	259.023
Sulfotyrosine	514186	260.024
2,3-Diphosphoglyceric acid	186004	264.952
6-Phosphogluconic acid	91493	275.018
Rhein	10168	283.022
Xanthosine	64959	283.069
Sedoheptulose 7-phosphate	165007	289.033
N-Acetylglucosamine 6-phosphate	440996	300.049
N-Acetyl-D-glucosamine 1-phosphate	440272	300.049
dCMP	13945	306.05
N-Acetyl-alpha-neuraminic acid	439197	308.099
Ribulose 1,5-bisphosphate	123658	308.978
CMP	6131	322.045
UMP	6030	323.029
N-Glycolylneuraminic acid	440001	324.095
3',5' cyclic AMP	6076	328.043
Myo-inositol hexakisphosphate	890	328.923
dAMP	12599	330.063
dIMP	91531	331.046
AICA ribonucleotide	65110	337.056
337.1_7.2		337.1
Fructose 1,6-bisphosphate	172313	338.989
AMP	6083	346.056
3'-AMP	41211	346.056
IMP	8582	347.04
GMP	6804	362.051
XMP	73323	363.035
369.0_14.3		369
Digalacturonic acid	439694	369.069
NADPH	5884	371.539
Coenzyme A	87642	382.551
dCDP	150855	386.017
Phosphoribosyl pyrophosphate	7339	388.946
FAD	643975	391.571
CDP	6132	402.012
UDP	6031	402.995
Acetyl-CoA	444493	403.556
Propionyl-CoA	92753	410.564
Isobutyryl-CoA	3036931	417.572
Trehalose 6-phosphate	122336	421.074
Thiamine diphosphate	1132	423.03
3-Methylbut-2-enoyl-CoA	9549326	423.57
426.0_10.2	10238	426
ADP	6022	426.022
426.0_13.4	159296	426
Succinyl-CoA Methylmalonyl-CoA		432.559
GDP	8977	442.018
445.1_7.0		445.1
Octanoyl-CoA	445344	445.601
FMN	643976	455.098
Aspartyl adenylate	447145	462.068
dCTP	65091	465.984
CTP	6176	481.978
UTP	6133	482.962
Cytidine 5'-diphosphocholine	13804	487.101
ATP	5957	505.989
GTP	6830	521.984
ADP-ribose	445794	558.065
dTDP-glucose	443210	563.07
UDP-glucose UDP-galactose		565.048
UDP-glucuronic acid	17473	579.023
ADP-glucose GDP-L-fucose		588.076
GDP-glucose GDP-mannose		604.071
GDP-D-galactose		606.075
606.1_8.3		606.1
613.1_8.2	448209	613.1
NAD+	5893	662.102
NADH	439153	664.119
3'-Dephospho-CoA	444485	686.143
NADP+	5886	742.07
METABOLITES_END
#END