#METABOLOMICS WORKBENCH houyuanlong2020_20230512_043027 DATATRACK_ID:4021 STUDY_ID:ST002701 ANALYSIS_ID:AN004378 PROJECT_ID:PR001672
VERSION             	1
CREATED_ON             	May 12, 2023, 7:56 am
#PROJECT
PR:PROJECT_TITLE                 	A stress-responsive brain-gut metabolic axis instructs intestinal cell lineage
PR:PROJECT_TITLE                 	commitment
PR:PROJECT_TYPE                  	serum
PR:PROJECT_SUMMARY               	The brain and gut are intricately connected in response to various stressful
PR:PROJECT_SUMMARY               	stimuli. Here we describe a brain-to-gut pathway in mice that instructs
PR:PROJECT_SUMMARY               	intestinal stem cells (ISCs) lineage commitment via bacterial metabolic signals.
PR:PROJECT_SUMMARY               	Psychological stress signals from the brain trigger a sympathetic pathway to
PR:PROJECT_SUMMARY               	enrich gut commensal Lactobacillus, which contributes to a transferrable loss of
PR:PROJECT_SUMMARY               	intestinal secretory cell subtypes. Indole-3-acetate (IAA) production by
PR:PROJECT_SUMMARY               	Lactobacillus murinus disrupts mitochondrial bioenergetics of ISCs and blocks
PR:PROJECT_SUMMARY               	secretory lineage commitment. In patients with mental stress, we observe similar
PR:PROJECT_SUMMARY               	enrichment of IAA and Lactobacillus species associated with gut dysfunction.
PR:PROJECT_SUMMARY               	These findings uncover a stress-responsive brain-gut signalling mechanism that
PR:PROJECT_SUMMARY               	skews ISCs fate decision and could be targeted for stress-driven gut-brain
PR:PROJECT_SUMMARY               	comorbidities.
PR:INSTITUTE                     	China Pharmaceutical University
PR:LAST_NAME                     	yuanlong
PR:FIRST_NAME                    	hou
PR:ADDRESS                       	nanjing
PR:EMAIL                         	jian2103@163.com
PR:PHONE                         	18851105337
#STUDY
ST:STUDY_TITLE                   	Mouse serum metabolomics
ST:STUDY_SUMMARY                 	The brain and gut are intricately connected in response to various stressful
ST:STUDY_SUMMARY                 	stimuli. Here we describe a brain-to-gut pathway in mice that instructs
ST:STUDY_SUMMARY                 	intestinal stem cells (ISCs) lineage commitment via bacterial metabolic signals.
ST:STUDY_SUMMARY                 	Psychological stress signals from the brain trigger a sympathetic pathway to
ST:STUDY_SUMMARY                 	enrich gut commensal Lactobacillus, which contributes to a transferrable loss of
ST:STUDY_SUMMARY                 	intestinal secretory cell subtypes. Indole-3-acetate (IAA) production by
ST:STUDY_SUMMARY                 	Lactobacillus murinus disrupts mitochondrial bioenergetics of ISCs and blocks
ST:STUDY_SUMMARY                 	secretory lineage commitment. In patients with mental stress, we observe similar
ST:STUDY_SUMMARY                 	enrichment of IAA and Lactobacillus species associated with gut dysfunction.
ST:STUDY_SUMMARY                 	These findings uncover a stress-responsive brain-gut signalling mechanism that
ST:STUDY_SUMMARY                 	skews ISCs fate decision and could be targeted for stress-driven gut-brain
ST:STUDY_SUMMARY                 	comorbidities.
ST:INSTITUTE                     	China Pharmaceutical University
ST:LAST_NAME                     	yuanlong
ST:FIRST_NAME                    	hou
ST:ADDRESS                       	nanjing
ST:EMAIL                         	jian2103@163.com
ST:PHONE                         	18851105337
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENDER                        	Female
#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           	-	Con1	Treatment:Con	Genotype=Wild-type; RAW_FILE_NAME=Con1.mzML
SUBJECT_SAMPLE_FACTORS           	-	Con2	Treatment:Con	Genotype=Wild-type; RAW_FILE_NAME=Con2.mzML
SUBJECT_SAMPLE_FACTORS           	-	Con3	Treatment:Con	Genotype=Wild-type; RAW_FILE_NAME=Con3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Con4	Treatment:Con	Genotype=Wild-type; RAW_FILE_NAME=Con4.mzML
SUBJECT_SAMPLE_FACTORS           	-	Con5	Treatment:Con	Genotype=Wild-type; RAW_FILE_NAME=Con5.mzML
SUBJECT_SAMPLE_FACTORS           	-	Con6	Treatment:Con	Genotype=Wild-type; RAW_FILE_NAME=Con6.mzML
SUBJECT_SAMPLE_FACTORS           	-	Con7	Treatment:Con	Genotype=Wild-type; RAW_FILE_NAME=Con7.mzML
SUBJECT_SAMPLE_FACTORS           	-	Con8	Treatment:Con	Genotype=Wild-type; RAW_FILE_NAME=Con8.mzML
SUBJECT_SAMPLE_FACTORS           	-	Con9	Treatment:Con	Genotype=Wild-type; RAW_FILE_NAME=Con9.mzML
SUBJECT_SAMPLE_FACTORS           	-	Con10	Treatment:Con	Genotype=Wild-type; RAW_FILE_NAME=Con10.mzML
SUBJECT_SAMPLE_FACTORS           	-	Con11	Treatment:Con	Genotype=Wild-type; RAW_FILE_NAME=Con11.mzML
SUBJECT_SAMPLE_FACTORS           	-	Con12	Treatment:Con	Genotype=Wild-type; RAW_FILE_NAME=Con12.mzML
SUBJECT_SAMPLE_FACTORS           	-	CRS1	Treatment:stress	Genotype=Wild-type; RAW_FILE_NAME=CRS1.mzML
SUBJECT_SAMPLE_FACTORS           	-	CRS2	Treatment:stress	Genotype=Wild-type; RAW_FILE_NAME=CRS2.mzML
SUBJECT_SAMPLE_FACTORS           	-	CRS3	Treatment:stress	Genotype=Wild-type; RAW_FILE_NAME=CRS3.mzML
SUBJECT_SAMPLE_FACTORS           	-	CRS4	Treatment:stress	Genotype=Wild-type; RAW_FILE_NAME=CRS4.mzML
SUBJECT_SAMPLE_FACTORS           	-	CRS5	Treatment:stress	Genotype=Wild-type; RAW_FILE_NAME=CRS5.mzML
SUBJECT_SAMPLE_FACTORS           	-	CRS6	Treatment:stress	Genotype=Wild-type; RAW_FILE_NAME=CRS6.mzML
SUBJECT_SAMPLE_FACTORS           	-	CRS7	Treatment:stress	Genotype=Wild-type; RAW_FILE_NAME=CRS7.mzML
SUBJECT_SAMPLE_FACTORS           	-	CRS8	Treatment:stress	Genotype=Wild-type; RAW_FILE_NAME=CRS8.mzML
SUBJECT_SAMPLE_FACTORS           	-	CRS9	Treatment:stress	Genotype=Wild-type; RAW_FILE_NAME=CRS9.mzML
SUBJECT_SAMPLE_FACTORS           	-	CRS10	Treatment:stress	Genotype=Wild-type; RAW_FILE_NAME=CRS10.mzML
SUBJECT_SAMPLE_FACTORS           	-	CRS11	Treatment:stress	Genotype=Wild-type; RAW_FILE_NAME=CRS11.mzML
SUBJECT_SAMPLE_FACTORS           	-	CRS12	Treatment:stress	Genotype=Wild-type; RAW_FILE_NAME=CRS12.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	To precipitate proteins, we combined 100 μl of SERUM with 800 μl of methanol,
CO:COLLECTION_SUMMARY            	incubated at -20 for 30 min, then centrifuged at 18000 rpm for 10 min.
CO:COLLECTION_SUMMARY            	Subsequently, 850 μl of supernatant was transferred to a new tube and
CO:COLLECTION_SUMMARY            	evaporated to dryness in a Thermo Savant SpeedVac. Then 200 μl of resuspension
CO:COLLECTION_SUMMARY            	solvent methanol was added, compounds were dissolved by vortexing for 5 min and
CO:COLLECTION_SUMMARY            	samples were clarified by centrifuged at 18000 rpm for 10 min.
CO:SAMPLE_TYPE                   	Blood (serum)
#TREATMENT
TR:TREATMENT_SUMMARY             	Chronic restraint stress (RS) in mice were placed inside a plastic mouse holder
TR:TREATMENT_SUMMARY             	for 4 h daily, from 10:00 am to 14:00 pm, and repeated for a total of 14
TR:TREATMENT_SUMMARY             	consecutive days. During non-stress periods, all mice were conventionally housed
TR:TREATMENT_SUMMARY             	and allowed free access to food and water.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	To precipitate proteins, we combined 200 μl SERUM with 800 μl of methanol,
SP:SAMPLEPREP_SUMMARY            	incubated at -20 for 30 min, then centrifuged at 18000 rpm for 10 min.
SP:SAMPLEPREP_SUMMARY            	Subsequently, 850 μl of supernatant was transferred to a new tube and
SP:SAMPLEPREP_SUMMARY            	evaporated to dryness in a Thermo Savant SpeedVac. Then 200 μl of resuspension
SP:SAMPLEPREP_SUMMARY            	solvent methanol was added, compounds were dissolved by vortexing for 5 min and
SP:SAMPLEPREP_SUMMARY            	samples were clarified by centrifuged at 18000 rpm for 10 min.
SP:PROCESSING_STORAGE_CONDITIONS 	-80℃
SP:EXTRACT_STORAGE               	-20℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent 6546 Q-TOF
CH:COLUMN_NAME                   	Waters Atlantis 3μm particle size T3 column (2.1 × 10 cm)
CH:SOLVENT_A                     	100% water; 0.05% formic acid; 0.1% ammonium formate
CH:SOLVENT_B                     	100% acetonitrile
CH:FLOW_GRADIENT                 	A linear gradient of 0–95% eluent B over 10min. Eluent B was held at 100% for
CH:FLOW_GRADIENT                 	2.5 min, then brought to 5% over 0.5 min and the column was re-equilibrated at
CH:FLOW_GRADIENT                 	0% eluent B for 4 min
CH:FLOW_RATE                     	0.25ml/min
CH:COLUMN_TEMPERATURE            	40
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6545 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Fast data-dependent acquisition (DDA) MS/MS experiments were performed. The
MS:MS_COMMENTS                   	Progenesis QI (Nonlinear Dynamics, Newcastle, UK) was used for peak picking and
MS:MS_COMMENTS                   	alignment to screen the metabolic biomarkers that displayed significant changes
MS:MS_COMMENTS                   	between the control and the fructose-treated group. Molecular identification of
MS:MS_COMMENTS                   	the assigned biomarkers was accomplished by matching the acquired precursors and
MS:MS_COMMENTS                   	fragment ions against several standard metabolome databases including the Human
MS:MS_COMMENTS                   	Metabolome Database (http://www.hmdb.ca/), MassBank
MS:MS_COMMENTS                   	(http://www.massbank.jp/index.html), and METLIN
MS:MS_COMMENTS                   	(http://metlin.scripps.edu/index.php). Partial metabolite identification was
MS:MS_COMMENTS                   	further confirmed by comparison with available standards. Metabolic pathway
MS:MS_COMMENTS                   	enrichment analysis of these identified metabolic biomarkers was carried out by
MS:MS_COMMENTS                   	MetaboAnalyst 3.0
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Abundance
MS_METABOLITE_DATA_START
Samples	Con1	Con2	Con3	Con4	Con5	Con6	Con7	Con8	Con9	Con10	Con11	CRS1	CRS2	CRS3	CRS4	CRS5	CRS6	CRS7	CRS8	CRS9	CRS10	CRS11
Factors	Treatment:Con	Treatment:Con	Treatment:Con	Treatment:Con	Treatment:Con	Treatment:Con	Treatment:Con	Treatment:Con	Treatment:Con	Treatment:Con	Treatment:Con	Treatment:stress	Treatment:stress	Treatment:stress	Treatment:stress	Treatment:stress	Treatment:stress	Treatment:stress	Treatment:stress	Treatment:stress	Treatment:stress	Treatment:stress
2-Methylthiazolidine	89057.96475	109739.6729	42070.67923	383019.7658	115820.515	145706.994	208321.6589	128913.723	163886.9402	78361.37059	161499.9933	317769.9873	93687.07605	36002.08362	68970.907	415250.1989	168344.7445	120227.0242	137547.2918	79102.45425	67118.78359	113591.5009
7-epi Jasmonic Acid	608659.3473	765095.064	1364395.539	75908.36705	194763.9258	505986.2258	98944.85207	349455.3584	531494.1922	475798.6125	569755.3722	1026301.885	976613.992	1163092.013	899481.8618	918178.0699	1060000.882	977672.5009	838412.3028	901780.6066	789088.2425	783432.5028
12,13-DiHOME	3117225.661	2987625.533	5012858.798	505276.6844	2326740.302	4545846.073	5017374.496	4077973.752	2558192.892	3705646.873	5203674.831	3932620.782	6411078.161	4266262.574	4357810.224	2816190.437	2161197.223	2933695.069	2202100.137	4264374.738	3396899.399	3253023.79
(24S)-24,25-dihydroxyvitamin D3	45349.05013	178378.8317	38939.62567	21973.81797	134975.8168	171517.248	102741.2365	126944.861	133628.7781	49945.11411	143145.6368	538917.1222	382394.0293	556611.021	289994.5536	543216.1072	191192.3086	335540.903	284439.8234	280991.9301	248529.7296	288234.0393
1,4-Methylimidazoleacetic acid	3357446.477	3587102.364	5259364.826	1390933.579	973753.0455	873852.6491	1053214.137	1154864.594	1260641.579	1520360.185	1075129.614	1386305.831	1138985.777	1784953.745	1272549.99	1216089.974	1657465.131	3252405.357	2346484.277	1384926.982	1355075.173	2110148.799
1-AMINOCYCLOBUTANE CARBOXYLIC ACID	2143261.242	1617486.983	1717149.263	3968460.36	1713220.118	1622403.259	1827813.604	1982166.506	1913181.912	2097089.123	1617427.911	1458093.338	1243682.385	1302893.239	2165985.885	2171431.461	1651808.67	2459990.205	1522316	1708190.188	1791780.353	2192719.67
1-heptadecanoyl-sn-glycero-3-phosphocholine	4323846.316	4398472.971	13205087.3	6097565.387	11551384.56	11583438.67	2455246.353	10191634.73	6685609.712	4790386.611	3380765.013	2426943.742	16727970.91	5412591.672	5509790.85	5359271.569	27233730.01	2686873.454	8020292.17	9306847.454	4757902.905	3454793.829
hydroxyvitamin D3	586581.1606	1142704.344	219110.8326	347553.7231	1334939.778	1660956.281	746770.3366	1434954.706	1577823.933	412738.683	1767672.176	4250602.19	3079205.773	3962294.721	3054214.682	3159346.651	2029528.778	2883276.252	3403151.969	2878863.417	1908148.236	3398368.684
2,4-Dimethyl-1H-indole	98258.26879	188308.8046	379841.3349	108246.2043	197662.0097	87667.91983	130109.5206	141357.2761	120248.1842	175106.1027	136578.4372	179339.7972	182383.6245	230002.3465	159765.4626	198925.0454	141891.2374	305201.1561	210512.3901	123228.0205	124427.293	231326.4416
2,5-Dimethylbenzaldehyde	3416530.398	3491355.018	2928483.931	4049878.717	3641698.241	3321300.606	3630697.073	3172604.014	3873645.164	4219729.694	4750641.439	4228747.161	2917756.362	4121257.362	4343732.003	3422738.533	4232115.367	4453355.747	3056692.065	4846182.88	4553545.185	5240222.45
2-Acetylpyrrolidine	2026055.625	2617798.616	2676606.411	1550071.308	2576011.004	1017540.877	1968576.089	1220497.958	1341078.089	1264975.158	1218515.678	1112067.62	1182118.451	1180677.392	1104625.307	1295577.159	1257310.912	1457761.73	2303524.321	1763333.048	2014207.628	1413174.928
2-Methyl-1-Pyrroline	800579.3111	906118.1536	441032.8658	2080179.228	1275821.797	880268.18	1102951.646	884580.9191	795337.3887	988794.5693	944569.3758	822877.2839	635359.0657	569440.2311	783951.4094	1019798.187	919269.6489	658825.8779	706571.0719	997792.9036	865776.7451	596923.7381
2-O-ethyl PAF C-16	838381.194	967659.4946	3701094.793	2025563.437	2644093.818	2537123.274	209408.3119	1302223.838	742979.6649	765322.292	492976.6121	170820.5445	1221355.138	455874.5705	212884.081	400781.1853	1906132.783	886216.4743	284313.1091	1199662.638	662669.542	918454.3448
2-Pyrrolidone-5-carboxylic acid, methyl ester	283417.0445	294124.4802	257904.8068	683761.5644	396766.6697	287476.4707	371847.4863	321964.4125	367829.8906	338107.4723	298345.206	585856.8331	234379.026	279341.5037	243662.9577	678630.6841	397081.2263	379123.8425	318573.7933	331745.9182	265232.8595	326827.0715
3-Formyl-6-hydroxyindole	17191258.89	18336988.41	25784577.95	5461249.309	21745419.53	14918021.68	17358340.13	15276381.94	18015523.25	12606108.44	14454360.14	17547457.53	18137329.9	21302885.44	18614336.95	19699205.24	20329121.54	21929132.98	21843560.33	18053524.11	18649060.23	17348760.44
3-Indolepropionic acid	585385.0185	1702221.814	660333.0798	1723968.273	2120204.373	507741.5442	1548985.4	640264.7082	413562.6205	327778.6181	484860.6477	479680.8405	283447.2955	397745.5067	364613.8278	502777.6356	384892.5973	537443.3718	510631.7306	243863.0503	675973.8288	517911.7224
3-Methyleneoxindole	1075606.826	1661613.387	884251.7969	215597.6271	1784057.153	782029.9333	918592.2644	1052758.186	1225030.553	1688131.568	1127174.137	549063.7618	1511514.69	895817.962	448367.94	587134.5636	795919.0083	807762.9535	925638.9208	979220.4932	935999.0355	404805.7232
3-Oxocholic acid	23588246.33	39592524.69	9893826.297	17155789.02	8446331.771	9321094.648	12697881.05	15234084.68	8521481.164	38474473.68	9941409.665	5043758.804	8348854.189	10824040.09	12048471.25	12011396.19	8196084.576	8011406.762	7078204.585	26578866.09	10752932.47	16693181.76
3-Phenylpropyl formate	106444.3459	124539.8809	313423.0989	0	301868.3809	106354.1662	238240.2418	167107.1456	156390.978	156531.2861	76788.11309	199897.2001	153265.8158	199937.7809	199292.6856	213806.9087	202580.4275	259707.6893	205403.2947	194772.3175	146203.3255	144001.2105
4-hydroxyestradiol	5880704.571	34949223.12	710587.6924	27259910.67	79944063.78	29590466.75	79670432.33	48564701.05	59353649.38	60928.49751	25617624.96	33307.97868	14822.7153	43116.85243	18525.98459	32220.92083	17747.74451	2308125.02	64528989.52	26197.09497	115155.2177	57128856.35
4-Hydroxyindole	382629.7851	400980.855	519833.407	32343.35181	470971.0436	231240.7121	348298.2463	300650.0237	387476.2149	225040.9521	276083.8328	423262.2188	415315.3161	509956.7781	468750.4455	505111.0838	502774.9323	523104.9005	553069.3143	482675.625	466789.8488	361158.5861
4-Methyl-5-thiazoleethanol	353552.6816	1372832.439	14361579.59	6787379.069	32837325.73	458264.9593	8596740.873	270585.2669	1218149.939	248061.9421	467650.8625	249175.8364	192133.0852	329691.5448	270161.8082	221681.6741	260161.238	266624.4223	371183.5376	203872.7802	368771.8119	448018.4889
4-Methylhistamine	1357977.526	1106409.189	648615.474	204283.2907	229102.1101	296730.159	266440.2592	332012.7486	309496.5464	103493.6208	303402.4984	1660983.44	1357274.153	1474758.173	547852.5425	947519.9529	569501.1098	534075.9063	851477.3351	885761.3934	612320.2301	540055.7313
4-Pyrimidine Methanamine	49404.6559	154903.3205	334079.8774	291705.0361	234184.1072	262906.0634	234648.4534	257415.5685	262241.2408	285838.7555	316340.1795	293533.6766	342322.3953	273727.0681	349865.8636	324342.7073	320571.5871	348992.5236	256603.4712	315093.09	274819.2144	283788.6384
5(S)-HpEPE	1991306.958	2028141.776	971938.6534	844132.9864	620638.0345	1373134.852	605914.0716	921288.49	789239.4225	681018.8168	1462432.587	2113801.185	1475212.315	1450370.581	1211825.501	1463463.317	972265.8691	618081.0249	950902.1133	1039283.9	701140.2005	344538.3676
Deoxy-5(methylthio)adenosine	0	4472.253135	841158.342	0	4705.122282	424219.6378	2415.141329	145880.7393	8969.863234	517292.5919	350319.4698	31305.10796	858473.4232	942364.9644	1155988.686	0	1103250.503	0	122904.1965	1406229.938	1263522.141	0
5-Hydroxyindoleacetic acid	7611712.395	8963619.524	15140182.96	969764.4242	3759282.679	6308655.204	2868135.591	5855432.42	5800587.94	5738662.545	6725182.118	12501570.59	13722546.78	16096949.45	12666831.18	11623584.11	13248531.31	15188975.42	15096990.4	11536911.58	10761861.19	10103545.99
5-Methoxy-DL-tryptophan	729495.2806	925462.7793	1408069.882	78391.38164	340031.4333	558240.2913	306760.6176	459760.4021	672584.7325	506432.1234	639889.2853	901663.7326	1075460.547	1088968.28	925313.5456	966214.1597	992983.8672	1116798.101	1065950.286	883858.9479	876082.274	1156866.209
5-Phenylvaleric acid	291539.9813	374770.5943	654638.6695	516798.649	513898.649	224965.8087	433566.0316	287610.3535	252790.4942	299041.1363	208201.4321	456597.804	348085.4827	489145.0948	457571.0442	454223.3778	469124.72	542255.6905	474653.406	452131.1216	339983.7353	372535.7585
6-Tridecynoic acid	1799315.673	2135573.823	2177521.685	4332273.142	2512567.325	3758835.03	3206403.922	2437180.034	2816421.734	3482505.082	2157414.8	2362474.183	3124250.337	3610728.791	2388675.215	1964848.174	1899120.497	2952988.526	1744572.829	2584365.583	2024699.257	10526049.31
6,12-Dihydroxy-3-oxochol-4-en-24-oic Acid	2041183.375	2242499.121	2624511.201	3848617.167	1767577.684	1833287.55	2626627.8	2219157.672	2267339.07	4760628.567	1977283.561	1183975.95	1290521.77	1178405.275	1069365.076	1512118.197	1555893.583	1722462.166	1572405.766	1739228.942	1222560.361	1808865.089
7-dehydrocholesterol	7599435.866	9350276.575	7731550.698	3648817.68	11346227.8	13371463.45	5356945.998	12407454.2	15194094.71	4459427.665	14028855.37	33285009.25	25781336.06	29828949.5	31167196.19	27385840.95	19397707.82	26950726.43	25053463.92	22462319.47	20085943.43	26200203.13
9,10-epoxy-13-hydroxy-11-octadecenoic acid	2458823.3	4209653.206	3474746.506	837577.0193	1387820.318	3092654.595	2227658.023	3176653.623	2678502.645	1127380.668	3846225.911	8370974.313	6128430.466	5722585.684	6351189.244	7503754.295	5320543.653	5787949.934	8060501.475	5191373.382	5656795.804	4189878.842
11-hydroxy-9-octadecenoic acid	2143769.066	2407634.125	2793291.832	362341.4171	789065.517	1056140.375	982528.6806	882546.2371	762358.0303	1075417.418	1492971.033	5616883.834	4898898.792	3401641.307	6817471.852	7472286.75	5617541.811	7897750.775	6733124.801	5059862.274	4393386.083	4302030.487
13(S)-HODE	2748211.916	5180660.897	3144098.913	1050483.37	2272449.824	3275790.845	2978455.471	3312885.586	2660305.848	1972118.829	3787730.031	9437919.039	6367640.671	7011180.96	8598512.117	11545503.1	6566428.596	7792737.061	10318610.64	6930254.181	6009264.402	5292221.97
15(R),19(R)-hydroxy Prostaglandin E1	7793981.697	10860929.5	7274715.008	6167445.668	3693314.449	5442945.481	5017433.117	5652252.806	4604679.848	5782717.854	5927525.529	12697755.97	8600265.564	9466264.322	9222328.461	11809823.49	7541788.753	8176051.379	9531155.327	7695141.526	7426375.734	6035373.617
19(R)-hydroxy-PGE1	3097078.652	3518609.142	2374900.979	5533592.671	1937825.645	2101591.318	2138468.814	2243542.409	2214733.091	2775876.136	2383455.059	3301293.209	2641101.405	3184785.788	2539988.616	4072797.089	2554988.708	2505412.879	2646086.935	2600508.471	2176275.15	2359149.662
Acetylcholine	2713944.449	1828331.896	6348200.919	4776258.292	1717704.195	1637965.235	4472343.509	1833499.358	2293851.321	7805338.92	1969812.8	2967037.014	2167998.438	1071548.409	1377588.402	1797433.697	2965413.496	3852574.349	2548037.555	2141664.971	2246770.655	4871324.322
alpha-Methylstyrene	11750117.27	12234369.05	10662198.9	14120357.93	13058359.4	11655573.92	12909837.87	11168150.74	13447693.59	14403983.83	9684466.33	14642340.43	9971706.579	14538382.43	14999288.8	12057146.45	14781101.13	15109544.5	10438258.58	16235659.95	15342732.48	18523789.54
Benzaldehyde	997859.6712	717127.5366	502226.4516	1536693.56	886209.2442	1060127.722	902189.3858	1194994.564	668596.1356	1371185.355	1203802.639	1040381.144	982262.9291	723548.4524	929209.7573	1339666.116	1001499.601	1018356.838	863534.6819	1252468.126	1119690.495	918153.8134
Benzene	224981.6329	173435.9185	85357.53992	330341.2329	194666.5888	231985.1477	217118.1941	276327.5763	131072.3848	307568.7696	258755.8933	263667.1602	217482.8096	161432.7127	230254.2471	329198.123	242333.4414	213905.4046	173608.9943	312604.0562	258009.6688	189797.7786
Caffeine	804300.1504	2339850.438	1185663.995	2778727.299	2586346.162	616916.8684	2149571.195	810229.3883	553146.0848	549138.4106	506056.171	545466.0851	416350.6921	666524.9359	439507.2419	561284.7531	437191.9834	846189.514	531424.5808	279994.4613	1094702.878	746381.1211
Carbaryl	12383614.48	17054237.35	20174495.98	16130268.21	18042072.13	14041392.16	15429548.53	13923817.55	14772372.7	16782324.85	14137584.43	13609765.76	15159255.77	18306558.59	17270567.09	15758855.05	14734856.75	18464692.38	15079747.38	13657587.18	12169266.28	17770210.17
Choline	10960101.92	12641518.02	9523237.217	39471570.15	15558857.01	10645703.36	20825048.5	13692569.33	18299925.73	2507270.58	11392696.04	31279251.38	18187312.33	13788527.58	7778118.935	21004790.81	17993026.18	10937422.88	15408822.42	15201724.45	3977679.784	8358640.159
CITROPTEN	105731.9657	356026.4227	150206.1061	426535.7785	373192.1986	59535.3838	328063.7882	138976.1304	61302.3128	12242.18083	45153.36104	55724.48375	12072.2253	79971.7149	22270.79333	90241.81054	33802.37891	97706.31231	69634.88005	0	175819.2674	75689.15887
Daidzein	7508786.635	3797368.729	2160444.199	3967826.004	162947.7634	2036177.506	220039.4169	2463430.905	1882295.585	734496.7747	1739515.628	989190.7932	2341433.265	1637602.097	1082342.824	1325928.277	2523314.91	1104490.147	2048424.041	2875548.705	1479276.9	1519784.12
delta2-THA	3021704.837	3610904.625	3532912.698	1566058.835	3926276.341	3210655.087	4067847.117	4382553.185	3189497.584	4893751.566	3741953.42	1789215.913	5412020.071	1297930.335	4035380.306	3001424.212	2909918.985	3129777.135	2905724.486	2738968.331	3215444.481	3628150.335
DICTAMNINE	9410444.398	21724264.53	20699564.69	37414269.77	52703664.73	15270319.49	42628199.21	20537851.32	15830259.15	7642569.892	14475363.29	11780754.75	9135507.461	12667959.82	8744439.459	14021579.31	10658617.54	18857048.06	15156574.44	5491771.846	25172170.18	17190741.83
Diferuloylputrescine	13596319.04	14515644.03	4009034.282	21585791.42	1185038.597	1720458.796	6041352.987	2247045.902	4148324.066	5204406.12	1684368.467	234589.7628	6696571.081	1667031.073	253794.3258	2155451.857	7821362.373	7549831.585	1754351.751	369077.2775	803926.3835	3236367.116
DL-Phenylalanine	51538748.58	38938221.53	28482060.26	82805861.51	48965848.77	57851032.84	48983197.6	62659726.69	37893209.17	72261328.88	63365219	55573414.62	51053710.74	39455171.12	49897214.18	69289718.2	54490362.81	55447574.59	45059715.58	64359213.97	59207261.27	47508267.61
D-Lysine	1964770.853	1965361.571	1122110.52	6494111.493	2180541.699	2503757.531	2689694.617	2598879.95	2139343.234	3595321.158	2755256.153	2298094.356	1601512.914	1094461.371	2229515.085	2979488.065	2738963.297	2038641.53	1884754.491	3079743.555	2482418.156	1662388.901
Docosahexaenoyl PAF C-16	0	1128.048247	392.1507646	0	0	0	0	0	102.930335	0	0	814.0330019	0	1479.465981	175.7430735	0	5327.774723	10158.90172	4109.338941	0	150034.1039	56009.42983
D-Pipecolic acid	622809.4786	599622.6939	406332.9195	2050080.572	667093.4644	810241.3325	838527.1372	827011.8502	728647.0372	1116034.475	884312.5926	745214.5918	533921.1931	467747.5711	798139.6685	1058437.573	880310.2605	722064.1041	637180.5628	1027577.326	916740.8599	621535.5215
Eremopetasidione	702968.6569	1146912.707	532908.9362	520447.3317	138502.4989	24139.42887	218786.7839	365855.343	138954.8623	8263.787772	37207.33497	11595.94993	8701.787285	25825.62618	0	29703.86742	0	27955.54957	57968.22067	50239.55127	61299.65005	14286.12954
Gabapentin	0	0	0	690.8322547	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5200.183819
Glu Leu Arg	1557861.394	1279719.351	632627.6936	9297424.426	1307913.837	1152407.46	909972.1401	1159877.069	987464.1011	873466.5219	1115591.517	1318077.803	946447.8157	2158717.734	1043911.076	5607543.707	4362816.55	2523270.71	5029345.412	1287791.734	1270317.385	6497598.288
Gly Val Val	466105.2016	584325.5699	49199.44964	904974.2892	744165.7028	1029936.133	896852.2184	1046062.146	920627.1866	679028.7517	1081225.483	702647.3556	949951.6146	677785.778	754261.5643	468380.3716	657700.6012	159663.4745	720387.6489	897131.5798	987145.7603	481929.2168
His Lys	292259.2084	199134.5401	1155635.655	1536110.801	377366.0013	285555.6636	566634.2291	392378.673	286545.8874	359147.582	328431.165	548152.5109	203633.6296	305350.2201	177634.6544	272683.5621	230701.1628	138956.1741	237604.4849	381360.2613	429226.0099	954639.2987
Histamine	640299.129	411798.0565	2216280.827	181816.9129	355739.351	2464573.922	326906.2742	1869960.089	2060180.707	449733.2393	2392308.926	1701168.414	4723330.541	4713688.839	4058506.629	577848.2298	756912.5536	450799.7754	412398.3646	998376.9516	1518136.002	507113.0912
Ile Ile Leu	868119.949	690323.8296	443111.3307	514600.1624	901652.5119	1894810.306	836048.189	1640222.234	1354058.081	1796787.832	2006547.068	1423378.674	2089467.704	1356895.591	1552180.863	869871.2179	1249485.807	447266.7482	1298581.337	1582616.178	1482286.962	721676.6004
Indole-3-carboxaldehyde	5683948.682	6516601.963	10968616.22	804893.3051	2594822.247	4614873.768	2058511.506	4358604.367	4207662.694	4183035.584	5056461.629	9443224.368	10245787.55	12104161.76	9660965.008	8919546.273	10212787.21	11527382.15	11906846.41	8982507.954	8698951.085	7801575.061
Indole-3-carboxylic acid	0	0	0	0	8745.926412	187251.6104	0	24567.04662	59427.01949	0	192634.0468	207484.2898	200139.0935	260985.9327	30639.62136	0	44867.70252	0	13952.7591	16818.87158	0	0
Indoleacetaldehyde	414473.7519	606607.5283	733776.7124	627204.4812	602875.79	506011.2746	538659.5874	461157.9713	501806.3843	655449.5113	516020.5475	539734.2639	577983.3705	664486.3935	614919.0904	597442.0904	515805.95	723752.914	657412.5128	542578.296	455447.478	677574.7316
L-2-Methyltryptophan	11337162.85	15767990.96	19393686.46	15516484.82	17478973.41	13327152.56	14903139.09	13245466.2	14197685.39	16039203.58	13475991.44	12853473.73	14487952.76	17496742.98	16519022.63	14955501.07	14107700.72	17551035.68	14295746.66	12879735.34	11399305.42	16725876.67
L-Arginine	4169820.132	5497066.696	638528.987	10676756.8	5885139.389	6430426.596	6930396.862	5285787.156	4308597.044	2807425.095	6752341.665	3525804.203	4096414.321	2802794.051	5260139.935	5783669.263	5149617.835	3098446.459	3122114.732	4616638.494	4433951.402	3313303.108
L-Carnitine	3507923.433	2681153.137	4657485.239	8878834.528	2760333.355	3217306.547	4162737.02	2698167.84	4539159.155	3090000.747	3622783.365	6077706.19	2761601.34	4277997.242	4006328.588	6231235.398	6217100.107	7049697.777	4971333.18	4921893.383	3971632.301	8056034.721
L-Histidine	826686.9327	640055.5691	442626.0193	2420942.391	520290.9873	614593.9806	804804.3533	599333.4824	660928.5862	994645.5736	709841.0309	892140.4905	713304.884	461449.5836	726184.6031	1080728.431	842155.9743	936383.3293	716211.6444	917388.8176	773508.5299	1008237.137
L-Isoleucine	32554.50375	106896.6509	25466.48983	288052.7871	457174.7866	276570.0481	568465.3392	370432.6389	397913.9508	195339.2336	404310.054	724923.3032	287331.9594	223731.0961	241149.5922	540047.7708	266502.4167	181077.1172	282644.1884	298898.9493	229132.5501	156951.1515
L-Methionine	169698.2901	230809.3313	68092.22165	670529.3697	205652.8776	258820.0276	300673.8225	319412.2367	219233.7131	269647.423	246263.3257	566196.9655	147896.1104	141273.6419	153747.1323	606309.2903	399562.341	301950.9195	265771.0372	252533.0302	177423.805	186285.7923
L-Proline	1842528.707	2162488.728	1022237.103	3270614.605	3030896.081	3524595.147	3901050.048	3638150.584	3239771.098	4923198.748	3778510.39	3810418.247	3012047.284	2707428.25	2877701.094	3662972.851	3276770.578	2368478.072	3310436.146	4235438.415	2679190.165	2378828.834
L-Tryptophan	10571562.93	10281115.65	6246019.861	25793796.66	12115089.88	12272721.06	15027106.71	13980331.42	10387932.45	15710214.34	12932683.15	11472631.21	9839791.78	8246328.192	10287894.12	13908880.63	11720575.39	11482709.68	9400168.897	13525148.08	11087667.59	10046801.23
L-Tyrosine	0	0	3555.029079	0	0	1637.280139	9555.092295	10880.6698	7900.264205	0	20907.91193	7771.385866	0	15388.55777	0	7765.978571	0	1630.766339	0	0	1287.688819	0
Lumichrome	1299289.581	1679329.001	257276.7119	113478.6529	548380.9106	1338941.149	121403.0967	481255.796	803307.7739	275849.7051	1307707.4	1645979.581	347898.6292	262796.4923	0	195987.3371	341446.1968	388040.2381	79909.57658	1025324.21	477257.5156	444727.9995
Lys Phe	1750438.369	1273746.23	1617599.339	1223916.896	1633119.149	1999074.225	1758944.086	1474537.15	1374564.147	1562528.612	2012135.451	2611347.959	2442855.176	2438234.9	1583088.383	1915270.472	1831308.534	1312613.735	1414890.627	1753764.911	1436600.59	1107827.816
LysoPC(18:0)	2091118.318	56300485.62	50566609.86	105299697.9	35637701.72	79068206.23	21359673.05	3805720.755	30065625.14	12917971.14	8628110.164	10152576.41	2736986.214	19291862.41	6262010.543	4764635.372	4777959.444	14761034.08	2051075.508	7034291.995	6030123.303	3856321.564
Melatonin	2880143.267	4224320.698	6230447.142	2891938.913	4227270.07	3212787.843	3456101.119	3100714.1	3141599.496	4071037.988	3254413.466	3504440.056	3544866.568	4360001.861	4180070.186	3941375.777	3314847.419	5172944.233	3464371.269	2820950.385	2961368.12	4720748.598
Met Val	896022.5062	612034.8312	418855.4005	232563.4637	506094.1973	1111859.661	641518.9277	727985.4771	1420940.318	1479324.572	1065894.071	1014649.727	1508394.295	821271.2792	1059671.051	227915.5209	518709.5347	373426.1108	869155.7325	628402.8838	1007067.904	397119.1469
Methenamine	1030907.735	1136895.182	987653.2474	1232362.604	1024913.986	902302.2871	897963.3217	919520.4968	997635.5284	917784.7842	1033828.811	1217697.242	1142517.815	1328582.695	1154144.71	1194213.757	1072335.669	1188208.036	972770.6026	987788.7269	906129.1757	920618.7058
Methylpyrazine	1041066.121	855247.6399	1621529.891	186067.0439	517976.0002	1453883.941	431955.0387	1111110.324	1355643.635	692746.2515	1459393.785	1057131.648	2090554.28	2214608.155	2165952.052	669322.4958	859741.2658	693236.5188	607122.4248	881286.4199	1063674.773	539962.0124
N,N'-Dicyclohexylurea	1382000.845	4429687.03	2865333.942	5355121.343	5513017.925	1633052.218	3427136.325	1707610.551	1309559.945	958194.2744	1615964.175	1808609.872	1717762.595	1756199.053	1329630.303	1635302.995	1511884.183	1953717.005	1587102.662	1733923.473	2694120.929	941596.8584
N1-Acetylspermidine	1738067.87	1997343.57	1553293.463	875390.1283	1815960.07	2463839.703	1185958.461	2674424.214	3388604.424	2727013.143	2522149.714	3082254.325	1636813.316	2044531.426	2154854.135	2702301.505	2850302.808	1220684.24	1593311.297	1621370.677	2493433.232	882249.738
N-Acetyl-DL-methionine	1757953.499	2041924.027	1551167.652	4165589.48	2309280.37	1986246.05	2201831.406	2259227.194	2088864.229	2121436.309	2106856.129	3529486.509	1628236.29	1706707.841	1687541.619	3886699.809	2590577.562	2461797.709	2180752.586	1922768.353	1811184.907	2080213.384
N-Acetyltyramine	551054.2981	571765.1795	1202883.121	1833714.57	649426.6141	802910.2267	1151177.073	901261.0704	1261364.749	2653051.108	924439.4414	425485.3887	798917.8299	489423.835	740837.0484	714145.055	873711.4948	1126758.567	1183132.067	1022665.322	790656.9302	1201571.118
N-decanoyl-L-Homoserine lactone	541001.9638	618010.7475	958301.1522	0	714854.1351	618115.877	464018.8204	622331.2789	816187.2815	405596.1326	710325.8283	989742.6468	1103951.41	1373024.979	1048231.18	988799.8686	1164469.369	1168778.554	1395088.438	1136329.745	1027884.694	888721.8908
N-methylundec-10-enamide	150797.3067	83781.14046	30507.73468	226710.9991	110429.8454	106537.4933	123831.2829	62335.35682	60998.09914	211838.7401	54136.44892	87295.71827	97805.18581	98384.58104	82167.61914	74096.00353	88635.1792	301399.0127	33259.24127	163309.1608	130798.2495	809532.0555
Oxindole	1168490.211	1803111.606	1665658.405	919352.1877	1179110.096	1328716.892	1775042.929	1268680.925	1271204.621	1848877.615	1454871.912	1390513.644	867610.8244	870927.3216	1431995.79	1218509.454	975493.3102	879029.1699	894783.8134	853200.5147	19592.19495	868398.1059
p-Acetamidophenol	204291.4187	367471.2077	8643.95919	13087.11937	0	127482.9909	4144.43968	209918.5659	146326.5529	50529.68251	154603.1825	107059.4116	72961.50856	381330.2419	10475.37411	44825.43295	198585.29	10176.33401	71293.64348	97952.84439	147366.9207	25007.86112
Pantothenic Acid	12292648.68	10764245.9	14036135.51	14745426.91	7765884.186	7377132.796	6515965.534	6467072.767	6922761.795	13833241.29	7015028.559	10501867.23	9403860.631	13324546.87	16958513.48	14663542.1	16246109.11	20789039.79	11025831.78	10316281.72	13516622.94	21535508.39
p-CHLOROPHENYLALANINE	5980412.798	8061715.001	9465443.523	12439841.15	9988500.195	8288175.061	8623303.359	8222838.07	8407732.321	9158669.25	8386547.212	8406068.554	8780583.342	9343981.822	9295438.606	9074977.354	8561722.396	9532516.834	8681190.654	7659297.791	8304250.224	9327018.281
Phenethylamine glucuronide	4217063.315	3174467.278	2669188.341	2775766.41	2015125.686	8882231.073	4317820.903	6121363.174	4753115.385	15706289.9	8584413.674	4315009.75	8557588.191	6124889.257	12964402.39	7575178.398	4544383.367	10149095.15	7004141.825	7510811.635	7766387.627	7109504.204
Pro Pro Pro	486877.6446	145817.4653	571912.7739	525729.7114	408340.4791	375025.7242	382756.9729	328038.1703	548713.3492	483061.9854	457259.6294	1763183.237	812055.2177	632404.5585	335121.94	759126.1109	877733.8302	1045499.914	716451.8322	536342.7102	504086.9163	899873.4402
Propamocarb	685983.5798	594642.6177	949850.7232	1353300.385	412124.6331	455162.5216	596911.4818	390924.3836	436205.9109	616180.8745	441826.9769	714663.5448	487467.0763	1368920.774	855500.1388	799797.7036	770468.1363	1171361.107	700719.2167	621422.0597	1006782.002	791046.4683
Prostaglandin I2	1864397.92	2494361.092	2764194.847	3818874.092	1515875.295	1709279.892	1981212.98	1724077.725	1853279	2054774.846	1611217.49	1999182.488	1502418.321	1548079.388	1535617.009	2021465.311	1526729.03	1571186.422	1614168.09	1677948.891	1632204.375	1917967.895
Psoralen	2214612.348	4621427.905	2308101.128	5104688.432	6498445.51	1638709.496	5667049.279	2519260.045	1822474.935	851306.0797	1578832.254	1394057.234	845889.4031	1721914.395	1084626.026	1806228.165	1079053.682	1797660.053	1551268.585	475195.2835	2477345.303	2411582.213
Pyroquilon	1996102.907	1924019.56	438473.1101	135508.1381	6799.153476	7205.417325	23733.90363	318994.6756	115656.8136	4022.229597	7526.405334	33900.33016	17234.36115	0	8730.493855	156417.5611	12511.17458	5940.915003	92303.08328	4703.290212	2835.106393	227807.1028
Riboflavin	1047711.956	829519.9496	1056618.261	707905.4861	401996.377	345450.0218	733494.2015	287038.402	513694.452	761930.1429	383259.3315	1274947.453	447875.2455	674160.5459	730136.4813	1281642.521	1262755.339	1264594.072	728523.9524	520858.0334	918968.5957	1426724.382
Ricinoleic Acid methyl ester	7583.314528	0	6182.948999	5639.358735	13242.19564	57989.7355	455646.5864	541240.5828	437222.0473	753205.8263	916659.7305	949889.8046	1118872.686	907288.9819	1225660.945	1251668.076	1076457.883	1625936.643	1715683.674	1585621.115	1809753.61	1656171.271
Spermidine	1005309.103	3451264.193	484083.4126	1177582.27	9805930.72	1586675.937	3756551.215	2423828.168	2181965.189	456985.9443	1564595.369	1570021.628	1386293.365	1561591.933	1361794.742	1306567.937	1885988.377	733030.1611	949388.6263	1130236.357	1130980.604	611441.2648
Taurine	1533198.078	1347674.185	1026790.013	2192347.189	479307.0671	866459.5953	939763.4078	792690.5751	1025519.564	886671.1839	866668.2416	975869.5998	780504.3358	783174.4383	994186.6239	1327305.404	916580.063	1026598.768	875347.174	1038531.015	864137.9136	1718249.034
tetranor-12(S)-HETE	402703.9713	819668.4065	1248447.995	53595.05831	908464.6289	373960.5595	589457.9993	351494.2159	252958.3947	358086.6619	435750.3399	951657.3538	542737.0483	974135.547	1093353.238	1470654.25	1092659.555	1794315.532	1120806.729	841636.5975	1656714.88	993085.3169
Thiamine	3452964.83	2984994.969	38412.39805	329010.1403	1985277.026	5222519.306	2779975.337	3804185.443	5249942.797	3521573.519	4836061.562	4522032.581	5282875.675	8478082.766	5431836.843	2769582.226	4138406.571	5909342.074	4642603.31	4298829.533	4902308.769	6357133.672
Thymidine	229352.8293	140402.4965	160597.0227	192029.1423	89240.61649	216309.192	111374.4007	72529.58317	213465.1686	268307.088	263804.5714	353593.5151	267356.6195	420321.207	78770.80058	150330.0758	157356.8412	391315.0021	98781.14131	82773.71612	152560.1499	278714.9751
Thymine	1057507.839	201049.5312	526810.2852	255444.3037	422530.0815	1270835.297	594976.2994	443654.5607	1164094.165	1306166.93	1435018.666	1804720.605	1564803.757	2468967.292	385525.8773	708648.0652	751153.1395	2056853.412	488773.9632	511808.0093	822613.9185	1470545.035
Toluene	347485.7353	232404.3539	131629.823	507773.9579	342774.5864	384920.879	304864.2802	397106.4888	234602.9103	452684.3796	400337.3782	343482.9436	373174.7003	243477.7574	334115.4708	481422.3646	332969.4042	364869.8594	299302.5891	471044.7669	404364.6447	301127.175
trans-Cinnamic acid	2023020.892	1420521.691	1113847.617	3301016.961	1857832.527	2241422.166	1922970.706	2595627.689	1475610.544	3003328.652	2566024.203	2299090.697	2047877.166	1536553.234	1961269.388	2886351.783	2224882.46	2194797.664	1798442.472	2665085.261	2303773.909	1935386.412
Val Val	2495575.147	1879638.714	1939075.974	2997043.923	2582972.1	4138645.787	2718574.408	3297126.613	6541654.042	7605461.064	4411938.784	5213329.629	6037250.294	3446971.743	3299417.289	2066785.14	2993193.898	1886606.028	3787756.486	3748569.491	4359922.808	2724284.48
CYANO-3-HYDROXYCINNAMIC ACID	267463.8315	393129.4953	412163.1684	170588.1728	87398.69329	287848.2602	61158.51793	218470.0386	239898.7893	216372.7714	316704.4941	418006.2	332773.8649	454439.703	418650.8542	409928.1519	416610.5648	463040.4744	508379.2347	335371.3626	440736.94	400422.5166
PHENYL-gamma-Aminobutyric Acid	2412779.176	2784579.571	3051617.698	4345521.262	2221508.094	2695607.873	3063767.093	2721768.316	2531709.349	7841036.388	3009251.76	1515946.519	2529657.326	1234581.493	2281602.58	2295197.148	2269928.062	2936860.1	3336591.994	2936344.078	1546110.575	2691791.281
Valerolactam	2047357.263	2005638.534	3716103.55	1608816.974	1633210.749	1626176.168	1594220.602	1992642.083	2118509.159	2175866.704	1523669.892	1507324.094	1423920.221	2929495.422	2286201.619	2723596.928	2409062.615	3504560.791	1753174.314	1646602.835	3180214.751	2794846.89
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
2-Methylthiazolidine
7-epi Jasmonic Acid
12,13-DiHOME
(24S)-24,25-dihydroxyvitamin D3
1,4-Methylimidazoleacetic acid
1-AMINOCYCLOBUTANE CARBOXYLIC ACID
1-heptadecanoyl-sn-glycero-3-phosphocholine
hydroxyvitamin D3
2,4-Dimethyl-1H-indole
2,5-Dimethylbenzaldehyde
2-Acetylpyrrolidine
2-Methyl-1-Pyrroline
2-O-ethyl PAF C-16
2-Pyrrolidone-5-carboxylic acid, methyl ester
3-Formyl-6-hydroxyindole
3-Indolepropionic acid
3-Methyleneoxindole
3-Oxocholic acid
3-Phenylpropyl formate
4-hydroxyestradiol
4-Hydroxyindole
4-Methyl-5-thiazoleethanol
4-Methylhistamine
4-Pyrimidine Methanamine
5(S)-HpEPE
Deoxy-5(methylthio)adenosine
5-Hydroxyindoleacetic acid
5-Methoxy-DL-tryptophan
5-Phenylvaleric acid
6-Tridecynoic acid
6,12-Dihydroxy-3-oxochol-4-en-24-oic Acid
7-dehydrocholesterol
9,10-epoxy-13-hydroxy-11-octadecenoic acid
11-hydroxy-9-octadecenoic acid
13(S)-HODE
15(R),19(R)-hydroxy Prostaglandin E1
19(R)-hydroxy-PGE1
Acetylcholine
alpha-Methylstyrene
Benzaldehyde
Benzene
Caffeine
Carbaryl
Choline
CITROPTEN
Daidzein
delta2-THA
DICTAMNINE
Diferuloylputrescine
DL-Phenylalanine
D-Lysine
Docosahexaenoyl PAF C-16
D-Pipecolic acid
Eremopetasidione
Gabapentin
Glu Leu Arg
Gly Val Val
His Lys
Histamine
Ile Ile Leu
Indole-3-carboxaldehyde
Indole-3-carboxylic acid
Indoleacetaldehyde
L-2-Methyltryptophan
L-Arginine
L-Carnitine
L-Histidine
L-Isoleucine
L-Methionine
L-Proline
L-Tryptophan
L-Tyrosine
Lumichrome
Lys Phe
LysoPC(18:0)
Melatonin
Met Val
Methenamine
Methylpyrazine
N,N'-Dicyclohexylurea
N1-Acetylspermidine
N-Acetyl-DL-methionine
N-Acetyltyramine
N-decanoyl-L-Homoserine lactone
N-methylundec-10-enamide
Oxindole
p-Acetamidophenol
Pantothenic Acid
p-CHLOROPHENYLALANINE
Phenethylamine glucuronide
Pro Pro Pro
Propamocarb
Prostaglandin I2
Psoralen
Pyroquilon
Riboflavin
Ricinoleic Acid methyl ester
Spermidine
Taurine
tetranor-12(S)-HETE
Thiamine
Thymidine
Thymine
Toluene
trans-Cinnamic acid
Val Val
CYANO-3-HYDROXYCINNAMIC ACID
PHENYL-gamma-Aminobutyric Acid
Valerolactam
METABOLITES_END
#END