#METABOLOMICS WORKBENCH akane_kanasaki_20210119_224723 DATATRACK_ID:2405 STUDY_ID:ST001668 ANALYSIS_ID:AN002720 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                      	POSITIVE
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
Urea	0.115	0.089	0.076	0.072	0.094	0.099	0.131	0.129	0.131	0.09	0.059	0.057
Ethanolamine	0.00569	0.00408	0.00799	0.00368	0.00593	0.00369	0.00344	0.00511	0.00566	0.00636	0.00391	0.00501
72.1_6.3	0.000099	0.00006		0.000059	0.000079	0.000096						
Glycine	0.1053	0.091	0.1026	0.0982	0.0846	0.1137	0.0827	0.098	0.0994	0.0924	0.0851	0.0994
Trimethylamine N-oxide	0.000676	0.000425	0.000242	0.00059	0.000447	0.000787	0.000352	0.000549	0.00018	0.000263	0.000301	0.000188
Putrescine	0.000102	0.000108	0.000129	0.000072	0.000142	0.000108	0.000083	0.000106	0.00011	0.0001	0.000098	0.000091
Alanine	0.148	0.249	0.186	0.278	0.158	0.244	0.205	0.268	0.216	0.262	0.211	0.226
beta-Alanine	0.00916	0.0093	0.00711	0.00809	0.00776	0.00783	0.00649	0.00813	0.00701	0.00923	0.00916	0.00687
Sarcosine	0.00155	0.00185	0.00196	0.00255	0.00127	0.00186	0.00128	0.00166	0.00146	0.00263	0.00153	0.00129
Glycerol	0.00734	0.01829	0.00509	0.00442	0.00567	0.00503	0.00416	0.00426	0.00465	0.00479	0.00564	0.00749
1-Aminocyclopropanecarboxylic acid Homoserine lactone	0.000147	0.000121	0.000127	0.000146	0.000103	0.000114	0.000158	0.000152	0.000133	0.00018	0.00015	0.000159
N-Methylalanine			0.000159									
3-Aminobutyric acid	0.000333	0.000583	0.000306	0.000329	0.000294	0.00032	0.000234	0.000327	0.000585	0.000305	0.00036	0.000247
gamma-Aminobutyric acid	0.000841	0.001264	0.000701	0.001243	0.00099	0.001499	0.001213	0.001375	0.001546	0.001103	0.001501	0.001194
Dimethylglycine	0.00305	0.00418	0.00287	0.00341	0.00197	0.00307	0.00172	0.00248	0.00262	0.00226	0.00191	0.00269
Aminoisobutyric acid 2-Aminobutyric acid	0.00389	0.00191	0.00278	0.00321	0.00338	0.00284	0.00132	0.00304	0.0025	0.00353	0.0018	0.00332
Choline	0.0357	0.0273	0.0548	0.0281	0.0372	0.0295	0.0193	0.0404	0.0324	0.0319	0.0255	0.0276
Serine	0.0224	0.0191	0.0184	0.0254	0.0146	0.0227	0.0198	0.0249	0.0222	0.0231	0.0252	0.0214
Diethanolamine	0.000111	0.000091	0.000098	0.000126	0.000084	0.000166	0.000116		0.000103	0.000124	0.000146	0.000065
Hypotaurine	0.0244	0.0171	0.0181	0.0116	0.0128	0.0193	0.0138	0.0178	0.0158	0.013	0.016	0.0178
Histamine	0.000545	0.001005	0.000365	0.00025	0.000437	0.000356	0.000445	0.000341	0.000246	0.000798	0.000149	0.000279
Uracil	0.001039	0.000954	0.000517	0.000979	0.000704	0.000823	0.000635	0.000784	0.000649	0.000818	0.000691	0.000591
1-Pyrroline-5-carboxylic acid							0.000059		0.000078			
Creatinine	0.001135	0.001166	0.001227	0.001214	0.000905	0.000997	0.000988	0.001311	0.001275	0.001287	0.001035	0.000956
Proline	0.0317	0.036	0.0285	0.038	0.0248	0.0347	0.0328	0.0365	0.0301	0.0405	0.0319	0.0312
Guanidoacetic acid	0.00116	0.00173	0.00186	0.00195	0.00145	0.00132	0.00083	0.00183	0.0014	0.0008	0.00239	0.00116
Betaine	0.132	0.146	0.108	0.107	0.081	0.126	0.086	0.104	0.144	0.112	0.093	0.131
Valine	0.0499	0.0505	0.0393	0.0499	0.0377	0.0484	0.0522	0.0644	0.05	0.0597	0.0458	0.0473
Threonine	0.0259	0.0244	0.0195	0.03	0.0178	0.026	0.0247	0.0296	0.0248	0.0297	0.03	0.0256
120.1_7.4	0.00155	0.00126	0.00236	0.00156	0.00155	0.00119	0.00103	0.00186	0.00159	0.00181	0.00152	0.00184
Anserine	0.000394	0.000321	0.00088	0.000356	0.000206	0.00037	0.000872	0.000432	0.000197	0.000306	0.000479	0.000371
Cysteine-S-sulfate	0.0035	0.00545	0.00322	0.00555	0.00611	0.00888	0.0069	0.00888	0.0126	0.00598	0.00509	0.00324
Niacinamide	0.045	0.038	0.0413	0.0488	0.0433	0.0388	0.0486	0.0437	0.0435	0.0389	0.0416	0.0435
Nicotinic acid	0.000085		0.000038	0.00006	0.000047	0.000066	0.00005	0.000039		0.000035		
Taurine	0.035	0.0392	0.0702	0.0226	0.0333	0.0299	0.0411	0.0155	0.0469	0.0316	0.0157	0.025
Imidazoleacetic acid	0.000221	0.000237	0.000257	0.000263	0.00015	0.000183	0.000287	0.000235	0.000208	0.000237	0.000161	0.000177
129.1_8.8	0.00253	0.00404	0.00533	0.00442	0.00156	0.00201	0.00489	0.00485	0.00765	0.00529	0.00717	0.00814
Pipecolic acid	0.000744	0.000418	0.000403	0.00064	0.000534	0.000603	0.000581	0.000782	0.00052	0.000668	0.0007	0.000583
Hydroxyproline	0.0024	0.0032	0.0027	0.0036	0.0025	0.003	0.0022	0.0023	0.0021	0.0031	0.003	0.0021
3-Guanidinopropanoic acid	0.000681	0.001087	0.001485	0.000914	0.000543	0.00058	0.001406	0.001321	0.002064	0.001395	0.002057	0.002244
Creatine	0.0124	0.0161	0.0148	0.0135	0.0088	0.0103	0.0123	0.0166	0.0209	0.0178	0.0176	0.0175
Leucine	0.0683	0.074	0.0559	0.0741	0.0543	0.0725	0.0723	0.0973	0.0728	0.0867	0.064	0.0633
Isoleucine	0.0384	0.0401	0.0324	0.0406	0.0296	0.0406	0.04	0.0566	0.0407	0.0486	0.035	0.0366
Asparagine	0.00499	0.00625	0.00467	0.00661	0.00489	0.00613	0.00624	0.00681	0.00658	0.00693	0.00623	0.00596
Gly-Gly	0.000768	0.000721	0.000762	0.000769	0.000722	0.000679	0.000808	0.000805	0.000736	0.00074	0.000764	0.00078
Ornithine	0.009	0.0112	0.0091	0.0158	0.0119	0.0151	0.0116	0.017	0.0133	0.015	0.0156	0.015
134.0_14.4	0.000365	0.000909	0.00037	0.001153	0.000638	0.001412	0.00076	0.001555	0.001654	0.002144	0.001671	0.001045
Aspartic acid	0.0435	0.0603	0.0427	0.0741	0.0593	0.0572	0.0531	0.1064	0.0732	0.0765	0.0933	0.0718
Adenine	0.000265	0.000436	0.000637	0.000526	0.000545	0.000638	0.000508	0.000393	0.000561	0.000637	0.00047	0.000681
Hypoxanthine	0.0137	0.0089	0.0097	0.01	0.0101	0.0113	0.0081	0.0129	0.0091	0.0083	0.0121	0.0087
1-Methyl nicotinamide	0.0011	0.00111	0.00109	0.00095	0.00131	0.00158	0.00122	0.00124	0.0014	0.00103	0.00101	0.00143
Methylimidazoleacetic acid	0.000078	0.00007	0.000084	0.000097	0.000099	0.000042	0.00007	0.000132	0.000061	0.000081	0.000067	0.000044
141.1_8.0	0.001314	0.000456	0.000509	0.000827	0.000887	0.000473	0.000568	0.000371	0.0004	0.000577	0.000796	0.000665
4-Guanidinobutanoic acid	0.0143	0.0088	0.0032	0.0187	0.0083	0.0125	0.0114	0.0098	0.0034	0.0063	0.0134	0.0077
3-Dehydroxycarnitine	0.00184	0.00131	0.00144	0.00131	0.00134	0.00176	0.00097	0.00114	0.00115	0.00113	0.00145	0.00123
Spermidine	0.00155	0.00144	0.00167	0.00118	0.00147	0.00131	0.002	0.00154	0.00185	0.00128	0.00112	0.00113
Glutamine	0.38	0.359	0.388	0.374	0.316	0.331	0.392	0.423	0.382	0.333	0.432	0.37
Lysine	0.0643	0.0479	0.0419	0.0518	0.0457	0.0556	0.0683	0.0531	0.0617	0.063	0.055	0.0537
148.1_12.6	0.000285	0.000333	0.0003	0.000381	0.000254	0.000315	0.000352	0.000494	0.000392	0.000279	0.000224	0.000202
Glutamic acid	0.0546	0.0679	0.052	0.0842	0.0716	0.0755	0.0617	0.1044	0.09	0.0801	0.1112	0.0784
Isoglutamic acid			0.000108	0.000144		0.00012						
Methionine	0.00382	0.00362	0.00317	0.00375	0.00368	0.00347	0.00382	0.00467	0.00334	0.00445	0.00311	0.00343
Xanthine	0.0142	0.0122	0.011	0.0119	0.0119	0.0134	0.0097	0.0161	0.0112	0.0089	0.0116	0.009
N1-Methyl-4-pyridone-3-carboxamide	0.00302	0.00211	0.00226	0.00223	0.00245	0.00239	0.00267	0.00255	0.00209	0.00253	0.00179	0.00192
N-Acetylhistamine	0.000036	0.000054	0.000057			0.000035	0.000038			0.00003	0.00003	
Histidine	0.0549	0.0503	0.0536	0.0516	0.0409	0.0509	0.0517	0.0498	0.0593	0.0477	0.0522	0.0499
Imidazolelactic acid	0.000068	0.000067	0.000056	0.000065	0.000049	0.000058	0.000047	0.000038	0.000036			0.000039
Daminozide Ala-Ala	0.000425	0.000564	0.000472	0.000645	0.000612	0.000501	0.000544	0.000461	0.00046	0.00046	0.000541	0.000432
N(6)-Methyllysine	0.000063	0.000053			0.000051	0.00004				0.000052		0.000048
O-Acetyl-homoserine alpha-Aminoadipic acid	0.000524	0.000704	0.000523	0.000909	0.000684	0.000733	0.000671	0.001272	0.000971	0.000738	0.001029	0.000987
Carnitine	0.0248	0.0233	0.0275	0.0234	0.017	0.0197	0.0183	0.0218	0.0183	0.0193	0.0212	0.0251
5-Hydroxylysine		0.000046				0.000027		0.000032		0.000028		0.000034
Methionine sulfoxide		0.000137	0.000118	0.000122	0.000091	0.000135	0.000139	0.000178	0.000174	0.000173	0.000148	0.000174
Phenylalanine	0.0224	0.0249	0.0197	0.0251	0.0197	0.027	0.0243	0.0337	0.0267	0.0299	0.0226	0.0224
Taurocyamine	0.0017	0.00146	0.00165	0.00205	0.00163	0.00149	0.00211	0.00238	0.00167	0.00182	0.00313	0.00229
Pyridoxal	0.000074	0.000048	0.000077	0.000045	0.00004	0.000055	0.000045	0.000042	0.000053	0.000058	0.000031	0.000054
Xi-Norepinephrine 6-Hydroxydopamine			0.000032			0.000058		0.000032		0.000043		
1-Methylhistidine 3-Methylhistidine	0.00098	0.00087	0.00092	0.00099	0.00094	0.00101	0.00101	0.00126	0.00101	0.00108	0.00116	0.00114
Metronidazole	0.000083	0.000065	0.000066	0.000076	0.000049	0.000065	0.000062	0.000101	0.00006	0.000082	0.000064	0.000064
N(5)-Ethyl-glutamine	0.000161	0.000098	0.000135	0.000113	0.000132	0.000113	0.000117	0.000132	0.000091	0.000113		0.000101
Arginine	0.000269	0.000279	0.000186	0.000214	0.000226	0.000247	0.000263	0.000279	0.000205	0.000225	0.000212	0.000208
Guanidinosuccinic acid	0.001008	0.000888	0.001703	0.000891	0.001109	0.000961	0.000838	0.000572	0.000909	0.000991	0.000735	0.000927
Citrulline	0.01083	0.00374	0.00418	0.00374	0.00427	0.00271	0.00481	0.00433	0.0037	0.00458	0.00417	0.00362
Serotonin	0.000164	0.000233	0.000101	0.000114	0.000188	0.000148	0.000168	0.000146	0.000121	0.000201	0.000093	0.000136
Cys-Gly	0.000051	0.000079	0.000082	0.000088	0.000076	0.000127	0.000085	0.000162	0.000301	0.000104	0.000113	0.000058
Gluconolactone	0.01057	0.00667	0.00988	0.0077	0.00688	0.0087	0.00257	0.00426	0.00344	0.00244	0.00309	0.00359
Galactosamine Glucosamine	0.000213	0.000232	0.000169	0.000181	0.000123	0.000374	0.000186	0.000284	0.000212	0.000184	0.000126	0.000172
Theobromine	0.000823	0.000806	0.000843	0.000792	0.000839	0.000674	0.000586	0.000614	0.000551	0.00064	0.000896	0.000622
Tyrosine	0.0117	0.013	0.009	0.0147	0.0094	0.0126	0.0101	0.0175	0.0122	0.0166	0.0102	0.0103
Choline phosphate	0.0927	0.1326	0.1094	0.0917	0.1017	0.1864	0.0506	0.0496	0.0851	0.0707	0.0655	0.1109
N8-Acetylspermidine		0.000057	0.000045	0.000024	0.00004	0.000032	0.000056	0.000053	0.000047	0.000031	0.000031	0.000026
N6-Acetyllysine	0.000157	0.000165	0.000133	0.000134	0.000134	0.000157	0.000188	0.000182	0.00019	0.0002	0.000159	0.00018
N(2)-Acetyllysine	0.0011	0.00118	0.00085	0.0013	0.00093	0.0012	0.00105	0.00101	0.00118	0.00117	0.00136	0.00118
Gly-Leu	0.00227	0.00121	0.00181	0.00183	0.00158	0.0018	0.00089	0.00174	0.00106	0.00122	0.00103	0.00072
Homocitrulline	0.000868	0.001215	0.000397	0.000716	0.000339	0.000601	0.001133	0.001062	0.001382	0.000882	0.001142	0.000724
Gly-Asp	0.000276	0.000234	0.000242	0.000283	0.000221	0.000265	0.000246	0.00033	0.000239	0.000282	0.000341	0.000269
2,6-Diaminopimelic acid	0.000044			0.000034			0.000032		0.00004		0.000053	0.000039
Glucosaminic acid							0.000878	0.000839	0.000905	0.00088	0.000642	0.000856
N-Acetylhistidine	0.000042	0.000039	0.000042	0.000045		0.000037			0.000045	0.000044		0.000029
Dimethylarginine	0.000068	0.000052	0.000072	0.00006	0.000046	0.000083	0.00007	0.000072	0.000047	0.000052	0.000068	0.000069
Symmetric dimethyl-arginine	0.000125	0.000115	0.000132	0.000133	0.00009	0.000111	0.000116	0.00013	0.000127	0.000107	0.000109	0.000134
Spermine	0.000339	0.000252	0.000305	0.000234	0.000261	0.000295	0.000275	0.000308	0.000344	0.000216	0.000265	0.000234
CAR 2:0	0.0209	0.017	0.0182	0.0159	0.0135	0.0145	0.0173	0.0197	0.0152	0.0145	0.0155	0.0192
Tryptophan	0.00511	0.00552	0.00435	0.00599	0.00447	0.00619	0.00573	0.00727	0.00604	0.00652	0.00496	0.00521
205.1_9.2							0.000056	0.000057	0.000061			
Kynurenine	0.000268	0.000259	0.000163	0.000246	0.000184	0.000219	0.000273	0.000251	0.000243	0.000349	0.000144	0.000158
218.1_9.3	0.00162	0.00229	0.00247	0.00224	0.00153	0.00189	0.00169	0.00224	0.00173	0.00179	0.00184	0.0024
218.2_6.7	0.000134	0.000165	0.000085	0.000192	0.000148	0.000179	0.000177	0.00019	0.000185	0.000169	0.000198	0.000164
N-Acetyl-beta-glucosaminylamine	0.00007	0.000074	0.000082	0.000089	0.000079	0.000056	0.000086	0.00006	0.00006	0.000074	0.000084	0.000075
N-Acetyl-D-galactosamine N-Acetyl-mannosamine N-Acetyl-D-glucosamine	0.000376	0.00029	0.000283	0.00034	0.00045	0.000351	0.000378	0.00038	0.000338	0.000369	0.000351	0.000338
Cystathionine	0.001164	0.001039	0.000689	0.001174	0.000697	0.000938	0.00101	0.001026	0.000765	0.000981	0.000906	0.000736
Carnosine	0.000045	0.000045	0.000207		0.000046	0.000054	0.000063	0.000057		0.00004		
Deoxycytidine	0.00178	0.00211	0.00216	0.00196	0.00154	0.00223	0.00176	0.00238	0.00197	0.00228	0.00186	0.00156
Ergothioneine	0.00331	0.00293	0.00415	0.0021	0.00153	0.00259	0.0029	0.00143	0.00409	0.00192	0.00087	0.00259
CAR 4:0	0.0017	0.00215	0.00238	0.00165	0.00105	0.00192	0.00183	0.00202	0.00165	0.00158	0.00148	0.0018
233.1_12.5	0.000307	0.000235	0.000197	0.000327	0.000224	0.000272	0.000165	0.000233	0.000132	0.000199	0.000271	0.000185
234.2_6.1	0.00004		0.000044		0.00005	0.000042	0.00004	0.000052	0.000041	0.000051	0.000034	0.000041
Ser-Glu	0.000111	0.000077	0.00008	0.000099	0.000109	0.000097	0.000068	0.000078	0.000076	0.000095	0.000093	0.00008
Thr-Asp		0.000036		0.000048	0.000038		0.00003	0.000026		0.000026		
240.1_11.1	0.000081	0.000093	0.000077	0.000112	0.000089	0.000082	0.000094	0.000126	0.000131	0.000136	0.000115	0.000153
Cystine					0.000051	0.000049			0.000054			
Homocarnosine	0.00006	0.00006	0.000143	0.000051	0.000035	0.000062	0.000141	0.000058	0.000041	0.000048	0.000055	0.000067
5-Methyl-2'-deoxycytidine	0.000077	0.000086	0.000084	0.000115	0.000063	0.000085	0.000083	0.000098	0.000073	0.000075	0.00009	0.000049
242.1_9.7	0.000383	0.000227	0.000354	0.00024	0.000227	0.000265	0.000195	0.00013	0.000228	0.000123	0.000101	0.000126
Cytidine	0.00327	0.00327	0.00276	0.00352	0.00273	0.0035	0.00295	0.0038	0.00311	0.00362	0.00315	0.00292
Uridine	0.0164	0.0145	0.0084	0.0171	0.0126	0.0145	0.0103	0.0128	0.0103	0.0141	0.0104	0.0095
CAR 4:0;3Me	0.000189	0.000159	0.000151	0.000174	0.000156	0.000151	0.00013	0.000159	0.000153	0.000102	0.000218	0.000172
Pyridoxamine 5'-phosphate	0.000784	0.000737	0.00095	0.000767	0.000783	0.0008	0.000743	0.00085	0.000847	0.00072	0.00087	0.000798
gamma-Glutamylcysteine	0.000204	0.000286	0.000316	0.000378	0.000236	0.000409	0.000305	0.000627	0.000585	0.00036	0.000375	0.000249
255.1_9.5	0.000258	0.000229	0.000268	0.000241	0.000219	0.000246	0.000265	0.000519	0.000284	0.000305	0.000368	0.00036
Dyphylline	0.00247	0.00485	0.00157	0.00167	0.00205	0.00194	0.00146	0.00164	0.00159	0.00174	0.00209	0.00249
sn-Glycero-3-phosphocholine	0.0748	0.0811	0.096	0.092	0.0685	0.0908	0.053	0.0804	0.0696	0.0666	0.0846	0.0658
Thiamine	0.000236	0.000286	0.000177	0.000268	0.000194	0.00029	0.000188	0.000298	0.000235	0.000279	0.00024	0.000192
Adenosine	0.010579	0.009159	0.018023	0.011919	0.015185	0.01034	0.012489	0.011578	0.014767	0.01581	0.016406	0.017101
Inosine	0.0684	0.0622	0.0561	0.0718	0.0579	0.0803	0.0581	0.0807	0.0695	0.055	0.0719	0.0549
Glu-Glu	0.000063	0.000055	0.000044	0.000052	0.000057	0.000037	0.000047	0.000057	0.000055	0.00005	0.000056	0.000071
Saccharopine	0.000588	0.000621	0.000937	0.000752	0.000684	0.000823	0.000753	0.000629	0.000858	0.000727	0.000771	0.000902
1-Methyladenosine	0.000082	0.000097	0.000095	0.000118	0.000106	0.000102	0.000119	0.000113	0.000087	0.000106	0.000101	0.000103
Guanosine	0.00169	0.00122	0.00211	0.00139	0.00119	0.00137	0.00106	0.00196	0.00168	0.00246	0.00261	0.00187
Ophthalmic acid	0.00147	0.00084	0.00102	0.0015	0.00118	0.00088	0.00034	0.00107	0.00051	0.00102	0.00061	0.00147
Argininosuccinic acid	0.001802	0.000603	0.00094	0.000678	0.000657	0.00059	0.000852	0.000821	0.000783	0.000775	0.000709	0.0007
5'-Methylthioadenosine	0.000108	0.000109	0.00015	0.000131	0.000079	0.000113	0.000119	0.00011	0.000161	0.000168	0.000142	0.000171
Oxidized glutathione	0.105	0.1	0.093	0.123	0.086	0.09	0.083	0.122	0.104	0.111	0.107	0.098
Glutathione	0.383	0.357	0.335	0.373	0.325	0.365	0.373	0.393	0.356	0.328	0.331	0.342
310.1_15.5	0.000111	0.000098	0.000113	0.000146	0.000082	0.00019	0.000137	0.000205	0.000191	0.000157	0.000215	0.000206
S-Methylglutathione	0.00149	0.00124	0.00138	0.00117	0.00121	0.0013	0.00164	0.00184	0.00215	0.00158	0.00132	0.00171
325.2_8.7	0.000986	0.001102	0.001014	0.000886	0.000753	0.000902	0.000888	0.001171	0.001019	0.000918	0.001355	0.001029
Nicotinamide ribotide	0.000742	0.000465	0.000804	0.000627	0.000555	0.000606	0.000622	0.00091	0.00078	0.000886	0.000822	0.000942
345.1_10.8	0.000149	0.00015	0.000134	0.000157	0.000126	0.000116	0.000146	0.000155	0.000144	0.000157	0.000225	0.000161
350.1_13.8	0.0027	0.00162	0.0031	0.00226	0.0018	0.00188	0.00239	0.0027	0.00199	0.00208	0.00218	0.00312
S-Lactoylglutathione	0.000213	0.000165	0.00019	0.000147	0.000184	0.000187	0.000187	0.000232	0.000192	0.000221	0.000239	0.000172
S-Adenosylhomocysteine	0.00166	0.0015	0.00184	0.00178	0.00182	0.00176	0.00155	0.00171	0.00175	0.00171	0.00158	0.00175
S-Adenosylmethionine	0.0031	0.00324	0.0031	0.00356	0.00218	0.00375	0.00346	0.00363	0.00375	0.00467	0.00344	0.00412
Cysteine-glutathione disulfide	0.000578	0.001359	0.000511	0.001764	0.001593	0.002148	0.001251	0.001852	0.002733	0.001622	0.001216	0.000875
5-Methyltetrahydrofolic acid	0.000128	0.00007	0.000145	0.000097	0.000065	0.000103	0.00008	0.000123	0.000126	0.000116	0.000106	0.000119
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem CID	m/z
Urea	1176	61.04
Ethanolamine	700	62.06
72.1_6.3		72.1
Glycine	750	76.04
Trimethylamine N-oxide	1145	76.076
Putrescine	1045	89.107
Alanine	602	90.055
beta-Alanine	239	90.055
Sarcosine	1088	90.055
Glycerol	753	93.055
1-Aminocyclopropanecarboxylic acid Homoserine lactone		102.055
N-Methylalanine	5288725	104.07
3-Aminobutyric acid	10932	104.071
gamma-Aminobutyric acid	119	104.071
Dimethylglycine	673	104.071
Aminoisobutyric acid 2-Aminobutyric acid		104.071
Choline	305	104.107
Serine	617	106.05
Diethanolamine	8113	106.087
Hypotaurine	107812	110.027
Histamine	774	112.087
Uracil	1174	113.035
1-Pyrroline-5-carboxylic acid	440162	114.055
Creatinine	588	114.067
Proline	614	116.071
Guanidoacetic acid	763	118.061
Betaine	247	118.087
Valine	1182	118.087
Threonine	6288	120.066
120.1_7.4	249	120.1
Anserine	112072	121.069
Cysteine-S-sulfate	594	122.028
Niacinamide	936	123.056
Nicotinic acid	938	124.04
Taurine	1123	126.022
Imidazoleacetic acid	96215	127.051
129.1_8.8		129.1
Pipecolic acid	439227	130.087
Hydroxyproline	5810	132.066
3-Guanidinopropanoic acid	67701	132.077
Creatine	586	132.077
Leucine	857	132.102
Isoleucine	791	132.102
Asparagine	236	133.061
Gly-Gly	11163	133.061
Ornithine	389	133.097
134.0_14.4	9934	134
Aspartic acid	424	134.045
Adenine	190	136.062
Hypoxanthine	790	137.046
1-Methyl nicotinamide	457	137.072
Methylimidazoleacetic acid	75810	141.067
141.1_8.0		141.1
4-Guanidinobutanoic acid	500	146.093
3-Dehydroxycarnitine	134	146.118
Spermidine	1102	146.166
Glutamine	738	147.077
Lysine	866	147.113
148.1_12.6	440064	148.1
Glutamic acid	611	148.061
Isoglutamic acid	73064	148.061
Methionine	876	150.059
Xanthine	1188	153.042
N1-Methyl-4-pyridone-3-carboxamide	440810	153.066
N-Acetylhistamine	69602	154.098
Histidine	773	156.077
Imidazolelactic acid	793	157.062
Daminozide Ala-Ala		161.092
N(6)-Methyllysine	164795	161.129
O-Acetyl-homoserine alpha-Aminoadipic acid		162.077
Carnitine	85	162.113
5-Hydroxylysine	3032849	163.107
Methionine sulfoxide	158980	166.054
Phenylalanine	994	166.087
Taurocyamine	68340	168.045
Pyridoxal	1050	168.065
Xi-Norepinephrine 6-Hydroxydopamine		170.081
1-Methylhistidine 3-Methylhistidine		170.094
Metronidazole	4173	172.072
N(5)-Ethyl-glutamine	439378	175.107
Arginine	6322	175.12
Guanidinosuccinic acid	439918	176.067
Citrulline	9750	176.103
Serotonin	5202	177.103
Cys-Gly	439498	179.049
Gluconolactone	7027	179.056
Galactosamine Glucosamine		180.087
Theobromine	5429	181.071
Tyrosine	1153	182.082
Choline phosphate	1014	184.074
N8-Acetylspermidine	123689	188.176
N6-Acetyllysine	92832	189.123
N(2)-Acetyllysine	92907	189.124
Gly-Leu		189.124
Homocitrulline	65072	190.119
Gly-Asp	97363	191.066
2,6-Diaminopimelic acid	439283	191.103
Glucosaminic acid	73563	196.082
N-Acetylhistidine	75619	198.089
Dimethylarginine	123831	203.15
Symmetric dimethyl-arginine	169148	203.151
Spermine	1103	203.224
CAR 2:0	439756	204.123
Tryptophan	1148	205.098
205.1_9.2	123800	205.1
Kynurenine	846	209.1
218.1_9.3		218.1
218.2_6.7	440638	218.2
N-Acetyl-beta-glucosaminylamine	439454	221.1
N-Acetyl-D-galactosamine N-Acetyl-mannosamine N-Acetyl-D-glucosamine		222.1
Cystathionine	834	223.1
Carnosine	439224	227.1
Deoxycytidine	13711	228.1
Ergothioneine	3037043	230.1
CAR 4:0	439829	232.2
233.1_12.5		233.1
234.2_6.1		234.2
Ser-Glu		235.093
Thr-Asp	3280446	235.094
240.1_11.1	119055	240.1
Cystine	595	241
Homocarnosine	10243361	241.1
5-Methyl-2'-deoxycytidine	440055	242.1
242.1_9.7	44257	242.1
Cytidine	6175	244.1
Uridine	6029	245.1
CAR 4:0;3Me	6426851	246.2
Pyridoxamine 5'-phosphate	1053	249.1
gamma-Glutamylcysteine	123938	251.1
255.1_9.5		255.1
Dyphylline	3182	255.108
sn-Glycero-3-phosphocholine	439285	258.111
Thiamine	1130	265.112
Adenosine	60961	268.105
Inosine	6021	269.089
Glu-Glu	439500	277.105
Saccharopine	160556	277.14
1-Methyladenosine	27476	282.12
Guanosine	6802	284.1
Ophthalmic acid	7018721	290.136
Argininosuccinic acid	16950	291.131
5'-Methylthioadenosine	439176	298.098
Oxidized glutathione	65359	307.083
Glutathione	124886	308.091
310.1_15.5		310.1
S-Methylglutathione	115260	322.1
325.2_8.7		325.2
Nicotinamide ribotide	14180	335.1
345.1_10.8	1131	345.1
350.1_13.8		350.1
S-Lactoylglutathione	440018	380.1
S-Adenosylhomocysteine	439155	385.1
S-Adenosylmethionine	34755	399.1
Cysteine-glutathione disulfide	10455148	427.1
5-Methyltetrahydrofolic acid	444412	460.2
METABOLITES_END
#END