#METABOLOMICS WORKBENCH chiharu_20191222_200500 DATATRACK_ID:1882 STUDY_ID:ST001301 ANALYSIS_ID:AN002166 PROJECT_ID:PR000882
VERSION             	1
CREATED_ON             	January 8, 2020, 11:32 am
#PROJECT
PR:PROJECT_TITLE                 	Luminal metabolome profiles of human microbiota-associated (HMA) mice treated
PR:PROJECT_TITLE                 	with anti-IL-22 antibody or control antibody
PR:PROJECT_SUMMARY               	We found that healthy (HC)-HMA mice, GF mice were colonized with gut microbiota
PR:PROJECT_SUMMARY               	derived from human HC, were protected from Clostridioides difficile (C.
PR:PROJECT_SUMMARY               	difficile) infection. However, the colonization resistance of HC-HMA mice was
PR:PROJECT_SUMMARY               	abolished by treatment of anti-IL-22 antibody, unlike control antibody-treated
PR:PROJECT_SUMMARY               	HC-HMA mice. Additionally, the gut microbial composition of anti-IL22
PR:PROJECT_SUMMARY               	antibody-treated HC-HMA mice, C. difficile-susceptible mice, were differ from
PR:PROJECT_SUMMARY               	that of control antibody, thereby it appears that luminal metabolome is changed
PR:PROJECT_SUMMARY               	between 2 groups. To examine the change in the luminal metabolites, fecal
PR:PROJECT_SUMMARY               	samples were collected from anti-IL-22 /control -antibody treated HC-HMA mice,
PR:PROJECT_SUMMARY               	and metabolite profiles of them were analyzed.
PR:INSTITUTE                     	University of Michigan
PR:DEPARTMENT                    	Internal Medicine
PR:LAST_NAME                     	Kamada
PR:FIRST_NAME                    	Nobuhiko
PR:ADDRESS                       	1150 W Medical center Dr, Ann Arbor, MI 48109, USA
PR:EMAIL                         	nkamada@umich.edu
PR:PHONE                         	+1-734-763-2142
#STUDY
ST:STUDY_TITLE                   	Luminal metabolome profiles of human microbiota-associated (HMA) mice treated
ST:STUDY_TITLE                   	with anti-IL-22 antibody or control antibody
ST:STUDY_SUMMARY                 	Luminal (fecal) metabolome of anti-IL-22 antibody-treated HMA mice and control
ST:STUDY_SUMMARY                 	antibody-treated HMA mice were compared.
ST:INSTITUTE                     	University of Michigan
ST:DEPARTMENT                    	Internal Medicine
ST:LAST_NAME                     	Kamada
ST:FIRST_NAME                    	Nobuhiko
ST:ADDRESS                       	1150 W Medical center Dr, Ann Arbor, MI 48109, USA
ST:EMAIL                         	nkamada@umich.edu
ST:PHONE                         	+1-734-763-2142
#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           	-	Ab1	Factor:Control antibody	RAW_FILE_NAME=Ab1.d
SUBJECT_SAMPLE_FACTORS           	-	Ab2	Factor:Control antibody	RAW_FILE_NAME=Ab2.d
SUBJECT_SAMPLE_FACTORS           	-	Ab3	Factor:Control antibody	RAW_FILE_NAME=Ab3.d
SUBJECT_SAMPLE_FACTORS           	-	HC-HMA-Rag1KO+Ctrl Ab #6	Factor:Control antibody	RAW_FILE_NAME=HC-HMA-Rag1KO+Ctrl Ab #6.d
SUBJECT_SAMPLE_FACTORS           	-	HC-HMA-Rag1KO+Ctrl Ab #7	Factor:Control antibody	RAW_FILE_NAME=HC-HMA-Rag1KO+Ctrl Ab #7.d
SUBJECT_SAMPLE_FACTORS           	-	HC-HMA-Rag1KO+Ctrl Ab #8	Factor:Control antibody	RAW_FILE_NAME=HC-HMA-Rag1KO+Ctrl Ab #8.d
SUBJECT_SAMPLE_FACTORS           	-	HC-HMA-Rag1KO+Ctrl Ab #9	Factor:Control antibody	RAW_FILE_NAME=HC-HMA-Rag1KO+Ctrl Ab #9.d
SUBJECT_SAMPLE_FACTORS           	-	HC-HMA-Rag1KO+Ctrl Ab #10	Factor:Control antibody	RAW_FILE_NAME=HC-HMA-Rag1KO+Ctrl Ab #10.d
SUBJECT_SAMPLE_FACTORS           	-	HC-Rag1KO+Ctrl Ab #6	Factor:Control antibody	RAW_FILE_NAME=HC-Rag1KO+Ctrl Ab #6.d
SUBJECT_SAMPLE_FACTORS           	-	HC-Rag1KO+Ctrl Ab #7	Factor:Control antibody	RAW_FILE_NAME=HC-Rag1KO+Ctrl Ab #7.d
SUBJECT_SAMPLE_FACTORS           	-	HC-Rag1KO+Ctrl Ab #8	Factor:Control antibody	RAW_FILE_NAME=HC-Rag1KO+Ctrl Ab #8.d
SUBJECT_SAMPLE_FACTORS           	-	HC-Rag1KO+Ctrl Ab #9	Factor:Control antibody	RAW_FILE_NAME=HC-Rag1KO+Ctrl Ab #9.d
SUBJECT_SAMPLE_FACTORS           	-	HC-Rag1KO+Ctrl Ab #10	Factor:Control antibody	RAW_FILE_NAME=HC-Rag1KO+Ctrl Ab #10.d
SUBJECT_SAMPLE_FACTORS           	-	Ab4	Factor:Anti-IL-22 antibody	RAW_FILE_NAME=Ab4.d
SUBJECT_SAMPLE_FACTORS           	-	Ab5	Factor:Anti-IL-22 antibody	RAW_FILE_NAME=Ab5.d
SUBJECT_SAMPLE_FACTORS           	-	Ab6	Factor:Anti-IL-22 antibody	RAW_FILE_NAME=Ab6.d
SUBJECT_SAMPLE_FACTORS           	-	HC-HMA-Rag1KO+aIL-22 Ab #11	Factor:Anti-IL-22 antibody	RAW_FILE_NAME=HC-HMA-Rag1KO+aIL-22 Ab #11.d
SUBJECT_SAMPLE_FACTORS           	-	HC-HMA-Rag1KO+aIL-22 Ab #12	Factor:Anti-IL-22 antibody	RAW_FILE_NAME=HC-HMA-Rag1KO+aIL-22 Ab #12.d
SUBJECT_SAMPLE_FACTORS           	-	HC-HMA-Rag1KO+aIL-22 Ab #13	Factor:Anti-IL-22 antibody	RAW_FILE_NAME=HC-HMA-Rag1KO+aIL-22 Ab #13.d
SUBJECT_SAMPLE_FACTORS           	-	HC-HMA-Rag1KO+aIL-22 Ab #14	Factor:Anti-IL-22 antibody	RAW_FILE_NAME=HC-HMA-Rag1KO+aIL-22 Ab #14.d
SUBJECT_SAMPLE_FACTORS           	-	HC-HMA-Rag1KO+aIL-22 Ab #15	Factor:Anti-IL-22 antibody	RAW_FILE_NAME=HC-HMA-Rag1KO+aIL-22 Ab #15.d
SUBJECT_SAMPLE_FACTORS           	-	HC-Rag1KO+aIL-22l Ab #11	Factor:Anti-IL-22 antibody	RAW_FILE_NAME=HC-Rag1KO+aIL-22l Ab #11.d
SUBJECT_SAMPLE_FACTORS           	-	HC-Rag1KO+aIL-22l Ab #12	Factor:Anti-IL-22 antibody	RAW_FILE_NAME=HC-Rag1KO+aIL-22l Ab #12.d
SUBJECT_SAMPLE_FACTORS           	-	HC-Rag1KO+aIL-22l Ab #13	Factor:Anti-IL-22 antibody	RAW_FILE_NAME=HC-Rag1KO+aIL-22l Ab #13.d
SUBJECT_SAMPLE_FACTORS           	-	HC-Rag1KO+aIL-22l Ab #14	Factor:Anti-IL-22 antibody	RAW_FILE_NAME=HC-Rag1KO+aIL-22l Ab #14.d
SUBJECT_SAMPLE_FACTORS           	-	HC-Rag1KO+aIL-22l Ab #15	Factor:Anti-IL-22 antibody	RAW_FILE_NAME=HC-Rag1KO+aIL-22l Ab #15.d
#COLLECTION
CO:COLLECTION_SUMMARY            	Feces of anti-IL-22 antibody/control antibody-treated HC-HMA mice were
CO:COLLECTION_SUMMARY            	harvested.
CO:SAMPLE_TYPE                   	Feces
#TREATMENT
TR:TREATMENT_SUMMARY             	GF C57BL/6 mice were colonized with HC microbiotas for 2 weeks. After
TR:TREATMENT_SUMMARY             	colonization of HC microbiota, the mice were treated with control or anti-IL-22
TR:TREATMENT_SUMMARY             	antibody twice (day -5 and day -3) before collecting fecal samples.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Fecal samples were lyophilized using a VD-800R lyophilizer (TAITEC) for 24
SP:SAMPLEPREP_SUMMARY            	hours. Freeze-dried feces were disrupted with 3.0-mm Zirconia Beads (Biomedical
SP:SAMPLEPREP_SUMMARY            	Science) by vigorous shaking (1,500 rpm for 10 min) using Shake Master
SP:SAMPLEPREP_SUMMARY            	(Biomedical Science). Fecal metabolites were extracted using the
SP:SAMPLEPREP_SUMMARY            	methanol:chloroform:water extraction protocol.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Other
CH:INSTRUMENT_NAME               	Agilent 7100 CE
CH:COLUMN_NAME                   	Fused-silica, i.d. 50 µm(cation)
CH:INTERNAL_STANDARD             	20 μM of methionine sulfone
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent G3250AA LC/MSD TOF system
MS:INSTRUMENT_TYPE               	Other
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	In-house software (MasterHands) was used for peak area integration and
MS:MS_COMMENTS                   	annotation.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	nmol/g
MS_METABOLITE_DATA_START
Samples	Ab1	Ab2	Ab3	HC-HMA-Rag1KO+Ctrl Ab #6	HC-HMA-Rag1KO+Ctrl Ab #7	HC-HMA-Rag1KO+Ctrl Ab #8	HC-HMA-Rag1KO+Ctrl Ab #9	HC-HMA-Rag1KO+Ctrl Ab #10	HC-Rag1KO+Ctrl Ab #6	HC-Rag1KO+Ctrl Ab #7	HC-Rag1KO+Ctrl Ab #8	HC-Rag1KO+Ctrl Ab #9	HC-Rag1KO+Ctrl Ab #10	Ab4	Ab5	Ab6	HC-HMA-Rag1KO+aIL-22 Ab #11	HC-HMA-Rag1KO+aIL-22 Ab #12	HC-HMA-Rag1KO+aIL-22 Ab #13	HC-HMA-Rag1KO+aIL-22 Ab #14	HC-HMA-Rag1KO+aIL-22 Ab #15	HC-Rag1KO+aIL-22l Ab #11	HC-Rag1KO+aIL-22l Ab #12	HC-Rag1KO+aIL-22l Ab #13	HC-Rag1KO+aIL-22l Ab #14	HC-Rag1KO+aIL-22l Ab #15
Factors	Factor:Control antibody	Factor:Control antibody	Factor:Control antibody	Factor:Control antibody	Factor:Control antibody	Factor:Control antibody	Factor:Control antibody	Factor:Control antibody	Factor:Control antibody	Factor:Control antibody	Factor:Control antibody	Factor:Control antibody	Factor:Control antibody	Factor:Anti-IL-22 antibody	Factor:Anti-IL-22 antibody	Factor:Anti-IL-22 antibody	Factor:Anti-IL-22 antibody	Factor:Anti-IL-22 antibody	Factor:Anti-IL-22 antibody	Factor:Anti-IL-22 antibody	Factor:Anti-IL-22 antibody	Factor:Anti-IL-22 antibody	Factor:Anti-IL-22 antibody	Factor:Anti-IL-22 antibody	Factor:Anti-IL-22 antibody	Factor:Anti-IL-22 antibody
Adenine	6.2	4.2	6.6	10	11	8.8	8.9	11	6.7	9.7	5.6	5.8	15	5.3	10	6.5	13	6.5	9.9	9.2	8.8	4.7	10	9.5	8.5	9.7
Adenosine	17	11	15	26	18	22	16	14	9.8	13	17	20	18	16	19	14	21	21	19	18	19	19	12	13	15	18
ADMA	30	27	24	26	34	29	32	51	15	31	37	18	38	34	37	24	36	42	40	39	19	32	30	28	35	46
Agmatine	6.3	8.6	6.0	8.4	13	6.4	8.6	8.1	3.5	3.7	5.7	3.1	9.0	10	7.7	6.5	10	20	11	15	13	6.1	4.5	7.9	5.1	7.8
Ala	1945	1978	1573	1471	1617	1151	1152	1039	350	519	629	574	934	2571	2810	1709	1532	1425	1098	1759	1530	1965	1433	1547	1457	1406
Ala-Ala	284	297	237	329	423	279	222	196	96	108	128	104	233	384	431	259	205	354	215	361	348	52	113	207	171	218
alpha-Aminoadipate	38	30	26	35	37	26	28	26	15	25	16	27	21	43	42	27	19	32	24	32	27	14	43	33	27	55
Alpha-Methylserine	9.9	0	11	7.2	7.9	5.1	5.8	8.5	4.7	0	5.7	6.1	9.7	13	15	0	7.4	11	8.2	7.5	8.1	7.3	0	11	9.8	9.8
Arg	523	528	531	770	980	684	582	562	205	224	332	169	563	918	917	513	768	1191	751	965	856	408	325	642	430	493
Asn	98	106	146	523	872	650	478	400	94	142	221	159	347	216	242	119	421	830	657	917	678	154	239	430	337	427
Asp	846	872	731	2345	3268	2657	1759	2553	525	929	1280	749	1116	1997	2197	1078	1773	2075	1226	1817	1213	1976	1813	1884	2231	2361
beta-Ala	120	110	85	110	134	95	101	65	43	58	103	47	123	123	141	65	93	98	93	101	110	103	79	112	104	124
Betaine	43	34	51	30	32	28	23	35	21	69	27	24	711	28	26	39	40	20	30	39	55	126	130	130	121	106
Betaine aldehyde	0	0	0	68	60	61	43	40	30	68	60	32	54	0	0	0	52	54	38	48	33	84	59	0	86	0
Cadaverine	13	12	15	14	8.5	12	12	23	19	22	19	13	27	22	15	12	15	14	11	24	8.5	11	29	44	27	31
Carnitine	18	8.2	12	6.7	6.2	6.8	8.3	37	19	21	32	15	21	8.9	13	6.7	13	7.4	14	8.1	7.6	22	36	16	51	28
Carnosine	0	0	0	1.5	2.1	0.96	0.69	1.0	0	0	0	0	0	0	0	0	1.8	0.88	1.2	2.1	0.64	0.11	0	0	0	0
Choline	221	167	159	77	49	70	68	106	87	103	70	78	577	97	104	82	79	41	69	56	54	137	102	75	99	95
Citrulline	100	110	95	93	55	49	49	142	41	66	72	56	40	177	220	100	342	86	115	129	73	154	50	34	39	33
Creatine	6.8	5.9	14	3.8	2.5	4.8	5.4	6.3	0	34	18	5.0	6.6	12	4.1	5.3	59	4.0	36	15	14	171	0	0	2.6	0
Creatinine	14	8.3	14	6.7	8.8	7.5	6.7	11	6.8	226	352	21	65	18	13	7.4	67	7.5	9.6	13	9.8	504	13	11	10	8.3
Cyclohexylamine	2.6	2.3	2.8	0	0	0	0	0	20	63	161	49	39	3.0	2.5	2.7	0	0	0	54	46	46	115	0	0	17
Cytidine	42	45	47	40	16	29	30	28	8.8	8.1	10	9.4	12	34	43	41	20	22	19	23	19	38	8.1	12	14	7.3
Cytosine	0	0	6.7	4.6	4.1	3.1	2.8	3.7	3.1	3.6	3.3	2.4	4.8	4.8	5.4	0	6.4	3.3	9.6	6.2	12	3.4	2.9	3.9	0	3.1
Diethanolamine	92	20	111	21	14	7.8	22	12	16	29	4.5	4.6	8.0	51	15	15	18	7.0	44	16	11	4.9	4.8	30	13	16
Ectoine	3.5	3.8	0	5.5	6.3	4.6	5.7	11	9.3	23	15	8.6	19	5.3	4.6	4.7	6.3	5.3	4.6	8.8	4.3	19	14	15	15	16
GABA	43	35	42	25	30	22	25	72	22	38	25	37	66	67	52	93	178	21	28	28	30	45	58	41	247	27
gamma-Butyrobetaine	130	110	132	61	67	93	131	257	96	87	125	66	186	163	214	109	122	99	191	108	85	107	215	175	301	231
gamma-Guanidinobutyrate	6.8	6.9	8.2	13	14	12	12	15	5.8	59	43	11	18	7.6	6.8	4.3	24	11	7.7	15	15	66	9.3	7.4	7.3	6.5
Gln	486	501	421	507	855	468	403	357	199	366	349	285	299	343	415	319	470	423	776	966	807	849	734	583	727	703
Glu	9084	7097	6972	11965	15705	11600	13211	7107	2972	4617	5066	3780	4055	8580	12323	5289	11565	13937	12224	13887	11311	5052	6130	5929	7044	7368
Gly	687	834	805	628	817	613	652	1020	306	577	615	414	492	813	807	709	1152	801	880	1538	1167	1891	1238	1153	1178	1044
Gly-Gly	20	15	23	8.5	7.3	8.4	5.4	12	13	17	0	0	13	17	17	18	15	6.1	6.5	12	7.3	13	0	0	15	0
Guanidinoacetate	0	0	2.6	0	0	0	0	0	0	124	155	21	0	3.4	8.8	0	35	0	0	0	0	313	0	0	0	0
Guanidinosuccinate	0	0	0	5.2	7.3	11	5.3	26	2.3	6.5	15	5.5	5.3	0	0	0	4.9	5.0	3.5	4.4	4.8	14	5.7	14	8.5	11
Guanine	60	66	69	29	35	30	29	28	30	34	26	29	57	52	56	54	44	25	33	29	31	31	39	29	34	37
Guanosine	44	53	44	17	0	6.6	8.5	5.9	5.9	6.9	4.5	6.0	10	47	57	45	8.7	8.2	11	7.6	8.1	25	5.8	4.5	6.7	4.2
His	208	227	223	245	372	254	209	278	90	111	147	88	213	419	406	222	282	466	313	469	332	129	165	255	198	223
Histamine	2.3	4.9	4.2	13	14	12	12	35	19	22	19	15	24	6.5	5.4	4.2	23	13	11	20	14	14	27	32	27	22
Homoserine	39	37	33	23	25	15	19	18	24	30	21	22	19	45	44	35	23	27	14	26	23	42	51	64	51	54
Homovanillate	0	0	0	86	95	114	90	82	0	94	78	163	47	96	218	157	101	86	80	130	79	165	199	291	155	270
Hydroxyproline	133	173	190	212	181	149	152	94	47	77	81	43	75	271	322	183	203	216	128	322	145	54	86	85	77	118
Hypoxanthine	106	101	89	62	17	30	29	128	0	0	0	0	0	141	153	96	42	37	24	15	12	28	0	0	0	0
Ile	139	149	95	143	183	117	101	79	37	58	63	60	74	166	158	135	150	78	67	214	153	245	136	151	107	138
Imidazole-4-acetate	0	0	0	3.7	5.8	5.1	6.4	5.4	8.1	31	26	12	6.1	0	0	0	6.2	3.4	0	5.1	0	34	14	13	13	23
Indole-3-ethanol	0	0	0	41	42	37	40	45	43	63	51	41	49	0	0	0	43	43	39	44	39	67	48	66	51	44
Inosine	368	386	289	553	113	233	258	201	77	58	81	54	101	381	472	395	171	270	160	161	57	244	48	42	46	71
Isoamylamine	0	0	0	0.78	0.83	0	0.63	0.81	0.85	2.1	2.0	1.3	1.7	0	0	0	0.98	0	0	0.85	0	1.8	1.7	1.2	1.4	1.5
Isopropanolamine	20	10	10	7.2	7.2	7.9	5.2	8.6	10	12	11	7.6	11	10	19	12	12	5.6	6.7	12	8.8	23	18	15	18	20
Leu	294	351	222	204	230	139	130	85	59	110	88	109	101	235	282	208	221	182	90	261	236	530	208	220	170	178
Lys	2815	2348	2417	2087	2380	1630	1974	1897	1092	1151	1350	905	1803	5126	5000	2324	2178	2592	2100	2465	1964	939	1461	2202	1851	1685
Mannosamine	95	90	108	136	127	114	85	140	108	115	119	101	151	183	166	148	164	118	122	185	104	134	153	172	154	208
Met	132	145	136	131	146	118	116	156	73	123	95	84	644	170	183	148	155	127	115	169	102	234	196	235	178	171
Methionine sulfoxide	100	73	70	20	25	23	30	38	47	73	59	40	214	93	91	82	46	21	19	33	25	65	88	111	53	65
N,N-Dimethylglycine	0	0	0	0	4.4	0	4.3	0	0	26	14	0	6.5	0	0	0	5.3	0	0	4.3	4.6	65	59	32	65	84
N1,N12-Diacetylspermine	8.4	4.1	2.1	0.91	1.5	1.6	1.9	8.6	2.3	3.1	2.8	2.5	7.1	3.9	2.9	3.4	5.1	3.1	2.4	2.3	1.4	2.6	7.3	8.3	9.6	12
N1,N8-Diacetylspermidine	19	9.8	10	4.7	11	6.2	11	40	12	17	17	21	19	23	22	31	38	6.8	16	21	8.6	14	41	42	44	56
N1-Acetylspermidine	218	163	147	100	125	109	105	240	121	100	129	48	351	363	292	196	185	297	185	162	163	55	303	363	380	393
N6,N6,N6-Trimethyllysine	15	16	8.8	10	12	10	12	87	6.4	14	18	9.8	13	22	22	13	12	13	12	11	8.2	27	8.8	12	14	13
N8-Acetylspermidine	0	0	0	8.7	10	8.1	12	33	9.6	9.2	14	4.1	22	0	0	0	13	16	14	22	9.7	10	21	33	29	32
N-Acetylglucosamine	106	0	0	230	161	245	149	185	112	131	124	136	102	0	93	62	202	168	131	142	114	123	155	134	163	148
N-Acetylhistidine	0	0	0	12	11	8.6	9.8	0	6.3	18	21	5.1	6.6	0	0	0	11	15	7.5	7.6	6.0	49	9.7	8.1	10	11
N-Acetylornithine	32	36	31	31	23	19	22	30	14	0	19	17	20	68	73	36	48	22	17	22	21	19	27	30	25	26
N-Acetylputrescine	257	333	166	9.6	16	11	4.7	151	9.5	15	11	6.7	14	56	26	51	26	19	21	27	24	14	14	6.7	5.7	9.4
N-Acetylvaline	0	0	0	0	0	0	0	0	0	81	85	6.4	0	0	0	0	5.8	0	0	0	0	205	9.1	0	8.5	9.7
N-alpha,N-alpha-Dimethylhistidine	0	0	0	0	0	0	0	0	0	0	0	0	2.7	0	0	0	0	0	0	5.5	0	0	5.7	3.8	4.4	0
N-epsilon-Acetyllysine	20	19	19	25	26	23	25	23	18	23	22	18	26	30	31	18	24	30	24	28	19	16	30	38	31	29
Nicotinamide	59	56	57	65	80	50	46	38	36	27	28	36	38	47	54	36	44	46	41	51	39	56	30	37	31	36
N-Methylalanine	0	0	0	2.8	4.7	3.1	3.4	3.5	4.2	5.0	3.9	4.5	3.5	0	4.6	4.5	2.7	3.0	2.5	2.7	0	0	5.5	5.6	6.6	9.9
N-Methylglutamate	0	0	0	0	5.7	0	0	0	0	0	0	0	0	0	0	0	4.2	3.6	0	4.7	0	0	0	0	4.9	5.5
O-Acetylserine	36	19	40	17	23	17	15	14	16	20	0	16	18	21	23	22	42	18	15	32	21	0	149	32	51	63
Ophthalmate	0	0	0	0	0	0	0	24	1.1	1.2	4.1	0.95	3.7	0	0	0	19	0	0	16	0	31	41	42	29	47
Ornithine	191	159	184	90	126	56	58	207	85	104	75	82	166	392	455	181	1182	132	105	125	90	250	195	188	190	98
p-Aminobenzoate	5.2	0	0	3.0	0	0	0	3.3	0	4.5	3.8	0	0	6.1	5.5	0	2.3	0	0	0	0	7.8	6.7	4.9	2.9	6.1
Phe	112	116	81	83	143	109	97	61	30	61	51	45	56	118	138	96	109	64	70	169	113	226	96	78	67	110
Pipecolate	57	52	45	21	20	17	16	27	51	105	100	89	56	71	65	57	30	18	24	37	20	149	115	120	116	156
Pro	1141	911	1485	1525	1548	1387	1292	1229	431	598	639	379	748	1652	1913	919	1133	2069	1288	1714	1203	183	394	672	560	834
Putrescine(1,4-Butanediamine)	94	107	74	4.8	5.4	4.4	7.8	131	4.7	13	15	0.94	8.2	11	7.6	5.9	14	13	9.7	14	8.2	19	7.2	10	6.0	9.0
Pyridoxamine	2.5	2.2	2.7	3.5	2.2	1.9	2.8	3.0	2.7	3.4	3.5	2.6	4.7	6.8	5.9	3.7	9.1	4.8	2.5	2.2	1.9	3.9	5.4	6.4	7.3	5.4
Pyridoxamine 5'-phosphate	11	9.6	9.5	25	25	20	17	12	0	5.7	7.9	0	13	20	20	0	16	28	18	24	20	0	11	17	15	18
Saccharopine	0	0	0	22	24	19	18	0	25	26	28	20	30	0	0	0	16	16	16	17	14	18	40	50	50	39
SAM+	37	36	38	35	45	37	37	40	14	16	18	9.9	32	51	43	37	32	31	46	66	50	11	27	48	39	33
Sarcosine	62	52	88	57	60	47	62	52	49	181	130	79	66	88	93	86	39	70	61	75	68	479	142	108	141	86
SDMA	15	14	9.6	6.2	11	5.0	3.4	24	4.1	10	13	11	7.4	17	18	14	11	8.4	17	13	5.2	9.4	6.6	5.6	6.2	8.0
Ser	845	612	804	374	376	372	336	484	206	328	306	390	284	764	679	458	463	288	334	491	319	604	420	398	333	418
Serotonin	20	8.3	8.1	9.5	0	7.8	6.7	21	11	11	14	10	9.8	10	0	0	5.3	6.6	10	5.4	3.7	11	9.5	10	7.6	11
Spermidine	135	96	107	157	166	116	151	169	64	71	87	62	85	225	208	106	109	186	110	192	92	50	85	153	100	124
Taurine	928	1011	680	902	1168	983	1550	933	0	430	1413	158	0	81	108	77	138	45	111	59	60	1558	0	0	0	0
Thiamine	12	6.8	8.3	6.8	8.0	7.5	7.5	10	11	13	6.8	4.2	17	14	11	7.7	18	6.5	6.6	11	11	9.3	25	14	24	12
Thr	397	455	315	398	504	394	335	507	152	189	250	176	372	472	509	431	367	357	572	963	670	168	336	417	394	419
Thymidine	119	171	165	163	182	162	149	232	430	277	403	445	280	198	208	185	109	129	105	107	77	298	477	364	493	155
Thymine	149	177	164	79	68	72	59	117	149	145	115	169	673	223	217	189	76	64	64	75	81	191	191	108	153	106
Trigonelline	0	0	0	2.9	4.2	3.5	0	6.7	0	98	54	9.8	39	5.1	7.5	4.2	15	2.1	3.4	7.8	5.8	100	9.3	0	0	0
Trimethylamine N-oxide	0	0	0	0	0	0	0	0	189	717	570	147	361	0	0	0	15	0	0	1.7	2.0	354	355	320	390	295
Trp	78	61	67	73	102	70	52	74	26	33	42	27	85	71	96	44	85	96	81	116	70	126	55	67	48	60
Tyr	201	325	220	286	454	284	208	162	53	109	88	99	134	281	351	226	328	309	318	552	441	322	145	173	135	152
Tyramine	38	7.8	10	4.5	5.0	6.8	4.2	8.4	0	2.9	0	0	1.5	12	11	10	4.7	3.9	4.2	4.5	2.4	2.1	0.94	2.7	1.7	2.4
Uracil	215	170	140	107	82	74	40	30	0	0	0	0	0	394	429	132	43	37	86	77	103	0	131	0	141	0
Urea	0	0	282	0	0	55	0	403	161	30872	33103	842	406	158	0	0	3351	0	65	59	142	7157	307	439	520	264
Uridine	200	227	219	223	157	145	150	303	114	131	143	107	132	306	322	255	158	182	123	150	110	215	124	123	141	0
Urocanate	12	12	15	11	12	7.5	7.2	10	9.2	9.6	0	18	7.0	8.9	11	8.7	24	9.6	8.7	10	0	7.4	8.4	30	13	7.7
Val	394	425	329	402	533	263	243	202	143	208	191	261	219	493	479	422	388	299	195	479	454	757	451	440	354	408
Xanthine	193	150	167	0	0	0	0	0	58	95	0	0	0	234	269	151	54	0	0	0	0	0	147	0	112	0
Xanthurenate	0	0	0	6.8	9.6	13	8.4	22	9.8	30	34	17	10	0	0	0	5.9	7.1	4.3	5.4	6.0	63	9.7	24	12	28
1-Methylhistamine	0	0	0	0.42	0.62	0.33	0.36	2.3	0	3.6	3.7	0	0	0	0	0	1.8	0.41	0.40	0.77	0.93	0	0	0	0	0
1-Methylnicotinamide	0	0	0	0	1.4	0	0	0	0.51	3.3	4.5	1.1	0.97	0	0	0	9.8	0	0	1.8	0	6.1	0.87	1.6	0.82	1.1
1,3-Diaminopropane	0	0	0	6.9	6.7	3.7	6.0	0	0	34	55	5.7	0	11	0	0	9.5	3.4	23	6.7	12	51	0	0	0	0
3-Aminoisobutyrate	18	12	5.9	7.8	6.3	4.0	9.1	3.2	14	26	26	29	18	13	14	11	4.3	6.1	2.9	5.7	4.4	38	30	17	20	28
3-Indoxyl sulfate	0	0	0	0	0	0	0	0	0	146	204	11	0	0	0	0	24	0	0	0	0	87	0	0	0	0
3-Methylhistidine	5.2	7.5	6.2	7.1	8.0	9.3	7.9	6.3	3.9	21	20	8.3	6.8	7.6	5.9	5.6	7.4	8.3	7.0	9.3	6.8	36	7.1	8.7	8.4	7.7
4-(beta-Acetylaminoethyl)imidazole	7.4	7.3	9.3	8.5	10	8.3	9.6	7.5	13	14	12	11	13	8.3	12	6.0	12	15	8.5	14	9.6	11	22	20	19	22
4-Hydroxymethylimidazole	6.5	7.7	6.0	8.0	6.1	7.4	6.3	8.7	2.9	3.9	4.3	3.3	3.5	8.0	7.4	6.3	6.0	7.0	4.3	6.6	5.4	4.9	4.7	4.2	4.3	4.4
5-Aminolevulinate	13	16	12	12	16	14	10	13	9.2	19	20	10	14	25	28	20	21	20	19	26	17	25	19	19	21	28
5-Aminovalerate	2613	3367	2182	2427	2810	2147	2173	2106	1753	2135	2078	2850	1347	3087	3083	2405	2450	2270	1886	3141	2001	5208	3888	2680	2458	3354
5-Hydroxyindoleacetate	808	886	738	847	901	836	820	928	802	1006	920	775	898	1049	971	944	793	835	623	1007	610	889	1266	1202	1146	1558
5-Hydroxylysine	12	8.2	11	15	16	14	14	86	7.7	11	11	33	11	26	21	13	16	18	12	18	16	13	13	15	12	12
5-Methyl-2'-deoxycytidine	0	0	0	30	33	22	31	45	23	23	24	23	29	0	0	0	34	32	27	29	26	0	0	0	34	0
5-Methylcytosine	0	0	0	0	0	0	1.6	0	2.6	3.1	1.9	0	3.2	0	0	0	0	2.7	0	2.1	0	0	0	0	0	0
5-Methylthioadenosine	9.4	10	9.6	15	17	14	12	11	4.3	5.4	6.3	4.6	8.4	10	12	8.8	14	11	15	16	13	5.5	8.6	12	11	8.2
7-Methylguanine	29	20	25	0	0	0	0	30	29	34	39	37	26	28	27	19	0	0	0	0	0	37	24	27	15	27
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	RefMet name	Formula	Mass	REGNO	KEGG ID	quantitated m/z	retention times
Adenine	Adenine	C5H5N5	135.0545	37038	C00147	136.0618809	11.04677277
Adenosine	Adenosine	C10H13N5O4	267.0968	37045	C00212	268.1047891	14.18001486
ADMA	Dimethylarginine	C8H18N4O2	202.143	37857	C03626	203.1484418	11.13010119
Agmatine	Agmatine	C5H14N4	130.1218	37797	C00179	131.1288053	7.495316013
Ala	Alanine	C3H7NO2	89.0477	37109	C00041	90.05543917	13.02200756
Ala-Ala	Ala-Ala	C6H12N2O3	160.084793	78656	C00993	161.0924335	13.35519958
alpha-Aminoadipate	Aminoadipic acid	C6H11NO4	161.0688	2017	C00956	162.0766301	15.7216347
Alpha-Methylserine	Alpha-Methylserine	C4H9NO3	119.058244	78601	C02115	120.0656962	14.89363485
Arg	Arginine	C6H14N4O2	174.1117	37289	C00062	175.1198538	10.33381633
Asn	Asparagine	C4H8N2O3	132.0535	37114	C00152	133.0608548	15.02097735
Asp	Aspartic acid	C4H7NO4	133.0375	37126	C00049	134.0454397	16.49434409
beta-Ala	beta-Alanine	C3H7NO2	89.0477	37049	C00099	90.05515909	10.6445255
Betaine	Betaine	C5H11NO2	117.079	37042	C00719	118.0867123	16.1541235
Betaine aldehyde	Betaine aldehyde	C5H12NO	102.0919	37683	C00576	102.0912423	10.81776189
Cadaverine	Cadaverine	C5H14N2	102.1157	38124	C01672	103.1231055	7.284463094
Carnitine	Carnitine	C7H15NO3	161.1052	42914	C00318	162.112445	12.29976942
Carnosine	Carnosine	C9H14N4O3	226.1066	37037	C00386	114.0610715	9.845356146
Choline	Choline	C5H14NO	104.1075	37073	C00114	104.1075743	9.96813398
Citrulline	Citrulline	C6H13N3O3	175.0957	37494	C00327	176.1033241	15.83873157
Creatine	Creatine	C4H9N3O2	131.0695	37054	C00300	132.0769916	12.79744054
Creatinine	Creatinine	C4H7N3O	113.0589	37310	C00791	114.066402	10.59893424
Cyclohexylamine	Cyclohexylamine	C6H13N	99.1048	44859	C00571	100.1125462	11.18155096
Cytidine	Cytidine	C9H13N3O5	243.0855	37069	C00475	244.0963933	13.92262591
Cytosine	Cytosine	C4H5N3O	111.0433	37339	C00380	112.0506188	10.52696658
Diethanolamine	Diethanolamine	C4H11NO2	105.079	38524	C06772	106.0865004	11.08703117
Ectoine	Ectoine	C6H10N2O2	142.0742	51381	C06231	143.0816539	13.6181393
GABA	gamma-Aminobutyric acid	C4H9NO2	103.0633	1864	C00334	104.0709555	11.14487858
gamma-Butyrobetaine	3-Dehydroxycarnitine	C7H15NO2	145.1103	39059	C01181	146.1179438	11.69721993
gamma-Guanidinobutyrate	4-Guanidinobutanoic acid	C5H11N3O2	145.0851	38341	C01035	146.0929488	11.97828935
Gln	Glutamine	C5H10N2O3	146.0691	37346	C00064	147.0769932	15.41453876
Glu	Glutamic acid	C5H9NO4	147.0532	37101	C00025	148.0612879	15.65610258
Gly	Glycine	C2H5NO2	75.032	37085	C00037	76.0401084	12.00625961
Gly-Gly	Gly-Gly	C4H8N2O3	132.053493	78803	C02037	133.0605984	12.09896087
Guanidinoacetate	Guanidoacetic acid	C3H7N3O2	117.0538	37090	C00581	118.0612773	11.90367252
Guanidinosuccinate	Guanidinosuccinic acid	C5H9N3O4	175.0593	38261	C03139	176.067115	14.52679978
Guanine	Guanine	C5H5N5O	151.0494	37093	C00242	152.0567117	11.99061808
Guanosine	Guanosine	C10H13N5O5	283.0917	37094	C00387	284.1005672	17.76299951
His	Histidine	C6H9N3O2	155.0695	37119	C00135	156.0773522	10.58976319
Histamine	Histamine	C5H9N3	111.0796	37476	C00388	112.0871174	6.980243289
Homoserine	Homoserine	C4H9NO3	119.0582	37385	C00263	120.066011	14.48384782
Homovanillate	Homovanillic acid	C9H10O4	182.0579	37081	C05582	181.0513924	16.97091619
Hydroxyproline	Hydroxyproline	C5H9NO3	131.0582		C01015	132.0653183	17.19185392
Hypoxanthine	Hypoxanthine	C5H4N4O	136.0385	37106	C00262	137.0458327	15.79078683
Ile	Isoleucine	C6H13NO2	131.0946	1871	C00407	132.1022372	14.70279918
Imidazole-4-acetate	Imidazoleacetic acid	C5H6N2O2	126.0429	37979	C02835	127.0499516	11.59981235
Indole-3-ethanol	Tryptophanol	C10H11NO	161.0841	38334	C00955	162.0915838	30.34174047
Inosine	Inosine	C10H12N4O5	268.0808	37130	C00294	269.0887487	27.04447023
Isoamylamine	3-Methyl-1-butylamine	C5H13N	87.104799	45022	C02640	88.11207956	10.85218607
Isopropanolamine					C05771	76.07637697	10.20747744
Leu	Leucine	C6H13NO2	131.0946	42493	C00123	132.1022522	14.84601882
Lys	Lysine	C6H14N2O2	146.1055	37121	C00047	147.1135342	9.999411694
Mannosamine	2-Amino-2-deoxy-D-mannose	C6H13NO5	179.079373	62133	C03570	180.0950043	13.13721915
Met	Methionine	C5H11NO2S	149.0511	37371	C00073	150.0588389	15.38321506
Methionine sulfoxide	Methionine sulfoxide	C5H11NO3S	165.046	57174	C02989	166.0533513	16.94053929
N,N-Dimethylglycine	Dimethylglycine	C4H9NO2	103.0633	37070	C01026	104.0710454	15.67341552
N1,N12-Diacetylspermine	N1,N12-Diacetylspermine	C14H30N4O2	286.2369	38057	C03413	144.1264029	10.97912352
N1,N8-Diacetylspermidine					-	230.1869201	14.74750896
N1-Acetylspermidine	N1-Acetylspermidine	C9H21N3O	187.1685	37703	C00612	188.1763029	9.247991435
N6,N6,N6-Trimethyllysine	N-6-Trimethyllysine	C9H20N2O2	188.1525	37729	C03793	189.1601835	10.43802155
N8-Acetylspermidine	N8-Acetylspermidine	C9H21N3O	187.1685	38065	C01029	188.1761182	9.359623462
N-Acetylglucosamine	N-Acetyl-D-glucosamine	C8H15NO6	221.0899	67000	C00140	222.0919857	30.36852961
N-Acetylhistidine	N-Acetylhistidine	C8H11N3O3	197.08	50500	C02997	198.0865857	14.12795954
N-Acetylornithine	N-Acetylornithine	C7H14N2O3	174.1004	38303	C00437	175.1075887	13.78065178
N-Acetylputrescine	N-Acetylputrescine	C6H14N2O	130.1106	38003	C02714	131.1182555	12.22155514
N-Acetylvaline	N-Acetylvaline	C7H13NO3	159.0895	41524	-	160.0970213	31.04210501
N-alpha,N-alpha-Dimethylhistidine	N,N-Dimethylhistidine	C8H13N3O2	183.1008	73615	C04259	184.1068781	12.01612857
N-epsilon-Acetyllysine	N6-Acetyllysine	C8H16N2O3	188.1161	37134	C02727	189.1235639	16.36669384
Nicotinamide	Niacinamide	C6H6N2O	122.048	37778	C00153	123.0555543	10.71781244
N-Methylalanine	N-Methylalanine	C4H9NO2	103.0633	49945	C02721	104.0711238	14.77674762
N-Methylglutamate	N-Methyl-glutamic acid	C6H11NO4	161.0688	50502	C01046	162.0758772	18.02314781
O-Acetylserine	O-Acetylserine	C5H9NO4	147.0532	38234	C00979	148.0608301	17.97472079
Ophthalmate	Ophthalmic acid	C11H19N3O6	289.1274	38741	-	290.1361272	18.8086212
Ornithine	Ornithine	C5H12N2O2	132.0899	37139	C00077	133.0974816	9.916531111
p-Aminobenzoate	P-Aminobenzoic acid	C7H7NO2	137.0477	37770	C00568	138.0549377	13.87154932
Phe	Phenylalanine	C9H11NO2	165.079	37108	C00079	166.0867795	15.89998063
Pipecolate	Pipecolic acid	C6H11NO2	129.079	37384	C00408	130.0865543	14.78464548
Pro	Proline	C5H9NO2	115.0633	37110	C00148	116.0710732	15.51336514
Putrescine(1,4-Butanediamine)					C00134	89.10773556	6.883291027
Pyridoxamine	Pyridoxamine	C8H12N2O2	168.0899	37796	C00534	169.0972216	8.676699644
Pyridoxamine 5'-phosphate	Pyridoxamine 5'-phosphate	C8H13N2O5P	248.0562	37868	C00647	249.0621705	15.01723449
Saccharopine	Saccharopine	C11H20N2O6	276.1321	37177	C00449	277.1332608	15.40840268
SAM+					C00019	200.0769476	10.32830435
Sarcosine	Sarcosine	C3H7NO2	89.0477	37173	C00213	90.05522785	13.6354307
SDMA	Symmetric dimethyl-arginine	C8H18N4O2	202.143	38294	-	203.1512363	11.3105909
Ser	Serine	C3H7NO3	105.0426	37123	C00065	106.0501588	14.34081131
Serotonin	Serotonin	C10H12N2O	176.095	37167	C00780	177.1030211	12.65839999
Spermidine	Spermidine	C7H19N3	145.1579	37687	C00315	146.1656083	6.625423841
Taurine	Taurine	C2H7NO3S	125.0147	37162	C00245	126.0229161	30.25323343
Thiamine	Thiamine	C12H17N4OS	265.1123	37152	C00378	265.1129598	9.624052897
Thr	Threonine	C4H9NO3	119.0582	37113	C00188	120.0657983	15.0850018
Thymidine	Thymidine	C10H14N2O5	242.0903	37175	C00214	243.0998005	30.33089324
Thymine	Thymine	C5H6N2O2	126.0429	37168	C00178	127.0420829	30.31701958
Trigonelline	Trigonelline	C7H7NO2	137.0477	37479	C01004	138.0546282	15.00926268
Trimethylamine N-oxide	Trimethylamine N-oxide	C3H9NO	75.0684	37502	C01104	76.07639348	9.596358688
Trp	Tryptophan	C11H12N2O2	204.0899	37505	C00078	205.097753	15.78280286
Tyr	Tyrosine	C9H11NO3	181.0739	37107	C00082	182.0816191	16.25639862
Tyramine	Tyramine	C8H11NO	137.0841	37197	C00483	138.0916109	11.97901718
Uracil	Uracil	C4H4N2O2	112.0273	37192	C00106	113.0358042	30.31192101
Urea	Urea	CH4N2O	60.0324	37188	C00086	61.04072233	29.13536562
Uridine	Uridine	C9H12N2O6	244.0695	37190	C00299	245.0847233	30.3207496
Urocanate	Urocanic acid	C6H6N2O2	138.0429	37193	C00785	139.0506169	11.98268369
Val	Valine	C5H11NO2	117.079	37484	C00183	118.0867309	14.43263605
Xanthine	Xanthine	C5H4N4O2	152.0334	37186	C00385	153.0397021	26.95482365
Xanthurenate	Xanthurenic acid	C10H7NO4	205.0375	37483	C02470	204.0294232	12.26327891
1-Methylhistamine	1-Methylhistamine	C6H11N3	125.0953	37490	C05127	126.1023834	7.187540542
1-Methylnicotinamide	1-Methyl nicotinamide	C7H9N2O	137.0715	67157	C02918	137.0705129	10.66825088
1,3-Diaminopropane	1,3-Diaminopropane	C3H10N2	74.0844	37023	C00986	75.09226448	6.448843942
3-Aminoisobutyrate	3-Amino-isobutanoic acid	C4H9NO2	103.0633	1878	C05145	104.0712914	11.35751866
3-Indoxyl sulfate	Indoxyl sulfate	C8H7NO4S	213.0096	37364	-	212.0034835	14.7989129
3-Methylhistidine	3-Methylhistidine	C7H11N3O2	169.0851	37269	C01152	170.0921671	10.87887166
4-(beta-Acetylaminoethyl)imidazole	N-Acetylhistamine	C7H11N3O	153.0902	42275	C05135	154.0970715	12.19647834
4-Hydroxymethylimidazole					C05562	99.05544897	10.14118275
5-Aminolevulinate	5-Amino-levulinic acid	C5H9NO3	131.0582	1879	C00430	132.0671254	11.56273259
5-Aminovalerate	5-Aminopentanoic acid	C5H11NO2	117.079	1865	C00431	118.0868661	11.61156796
5-Hydroxyindoleacetate	5-Hydroxyindoleacetic acid	C10H9NO3	191.0582	37412	C05635	192.0660118	30.59015511
5-Hydroxylysine	5-Hydroxylysine	C6H14N2O3	162.1004	37255	C16741	163.1083171	10.39463946
5-Methyl-2'-deoxycytidine	5-Methyl-2'-deoxycytidine	C10H15N3O4	241.106256	52469	C03592	242.1132661	14.05903748
5-Methylcytosine	5-Methylcytosine	C5H7N3O	125.0589	38217	C02376	126.0661045	11.29773465
5-Methylthioadenosine	5'-Methylthioadenosine	C11H15N5O3S	297.0896	37638	C00170	298.0971937	14.48977814
7-Methylguanine	7-Methylguanine	C6H7N5O	165.0651	37489	C02242	166.0728755	11.89281282
METABOLITES_END
#END