#METABOLOMICS WORKBENCH ericmichbrown_20210701_084544 DATATRACK_ID:2733 STUDY_ID:ST001863 ANALYSIS_ID:AN003020 PROJECT_ID:PR001176
VERSION             	1
CREATED_ON             	July 17, 2021, 10:34 am
#PROJECT
PR:PROJECT_TITLE                 	Bxa induced change in metabolite secretion
PR:PROJECT_SUMMARY               	An analysis of the secreted metabolites from HT-29 and Caco-2 cells treated with
PR:PROJECT_SUMMARY               	Bxa protein compared to a buffer control
PR:INSTITUTE                     	Broad Institute
PR:DEPARTMENT                    	Infectious Disease and Microbiome
PR:LABORATORY                    	Xavier Lab
PR:LAST_NAME                     	Brown
PR:FIRST_NAME                    	Eric
PR:ADDRESS                       	415 Main Street, Cambridge, Massachusetts, 02142, USA
PR:EMAIL                         	erbrown@broadinstitute.org
PR:PHONE                         	6176826566
#STUDY
ST:STUDY_TITLE                   	Analysis of Bxa induced metabolic changes in epithelial cells
ST:STUDY_SUMMARY                 	Studying the metabolic impact of Bxa treatment to epithelial cells.
ST:INSTITUTE                     	Broad Institute
ST:DEPARTMENT                    	Infectious Disease and Microbiome
ST:LABORATORY                    	Xavier Lab
ST:LAST_NAME                     	Brown
ST:FIRST_NAME                    	Eric
ST:ADDRESS                       	415 Main Street, Cambridge, Massachusetts, 02142, USA
ST:EMAIL                         	erbrown@broadinstitute.org
ST:PHONE                         	6176826566
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:CELL_BIOSOURCE_OR_SUPPLIER    	ATCC
SU:CELL_STRAIN_DETAILS           	HT-29 and Caco-2 cells
#FACTORS
#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           	-	HT29_con1	Treatment:Control	RAW_FILE_NAME=HT29_con1.raw
SUBJECT_SAMPLE_FACTORS           	-	HT29_con2	Treatment:Control	RAW_FILE_NAME=HT29_con2.raw
SUBJECT_SAMPLE_FACTORS           	-	HT29_con3	Treatment:Control	RAW_FILE_NAME=HT29_con3.raw
SUBJECT_SAMPLE_FACTORS           	-	HT29_bxa1	Treatment:Bxa	RAW_FILE_NAME=HT29_bxa1.raw
SUBJECT_SAMPLE_FACTORS           	-	HT29_bxa2	Treatment:Bxa	RAW_FILE_NAME=HT29_bxa2.raw
SUBJECT_SAMPLE_FACTORS           	-	HT29_bxa3	Treatment:Bxa	RAW_FILE_NAME=HT29_bxa3.raw
SUBJECT_SAMPLE_FACTORS           	-	Caco2_con1	Treatment:Control	RAW_FILE_NAME=Caco2_con1.raw
SUBJECT_SAMPLE_FACTORS           	-	Caco2_con2	Treatment:Control	RAW_FILE_NAME=Caco2_con2.raw
SUBJECT_SAMPLE_FACTORS           	-	Caco2_con3	Treatment:Control	RAW_FILE_NAME=Caco2_con3.raw
SUBJECT_SAMPLE_FACTORS           	-	Caco2_bxa1	Treatment:Bxa	RAW_FILE_NAME=Caco2_bxa1.raw
SUBJECT_SAMPLE_FACTORS           	-	Caco2_bxa2	Treatment:Bxa	RAW_FILE_NAME=Caco2_bxa2.raw
SUBJECT_SAMPLE_FACTORS           	-	Caco2_bxa3	Treatment:Bxa	RAW_FILE_NAME=Caco2_bxa3.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Cell supernatants were collected by centrifugation of the epithelial cells and
CO:COLLECTION_SUMMARY            	frozen at -80 degrees until analysis.
CO:SAMPLE_TYPE                   	Cultured cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Cells were treated with 200nM Bxa protein and compared to a control of the same
TR:TREATMENT_SUMMARY             	buffer but without protein.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples were prepped by adding isopropanol to the supernatant to extract
SP:SAMPLEPREP_SUMMARY            	metabolites and then injected on the machine
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	ID-X
CH:COLUMN_NAME                   	C8
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Data were analyzed using Progenesis QI peak picking software ThermoScientific
MS:MS_COMMENTS                   	Trace Finder 5.0.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Area under curve
MS_METABOLITE_DATA_START
Samples	HT29_con1	HT29_con2	HT29_con3	HT29_bxa1	HT29_bxa2	HT29_bxa3	Caco2_con1	Caco2_con2	Caco2_con3	Caco2_bxa1	Caco2_bxa2	Caco2_bxa3
Factors	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Bxa	Treatment:Bxa	Treatment:Bxa	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Bxa	Treatment:Bxa	Treatment:Bxa
inosine	43454.25686	45209.40382	56260.14141	398101.7028	416103.5979	435575.5599	49970.01304	44233.27355	42156.01122	211213.6438	238289.1884	240821.8075
guanosine	16714.72419	27095.32128	13363.13107	117657.747	137625.7819	144894.3366	21417.53436	16134.58185	10675.03352	40643.13367	48243.12313	58496.74582
deoxyguanosine	23740.90672	33764.46064	19056.84832	102098.2343	95041.84022	88092.53524	14878.34018	29132.84454	32390.40711	15700.33391	45603.53014	33215.40682
guanine	63483.97568	51461.2999	64534.8368	148245.0895	225698.5298	238323.1139	6056.989527	57127.27912	64892.44032	22240.5511	33256.72242	190285.4125
phosphocholine	5413.634546	196733.5824	188857.9324	449196.343	433229.2755	342298.7275	278239.0457	570010.148	227261.0588	472896.3741	589212.3185	398621.2551
adenosine	7960.876341	4744.007613	7906.590862	15350.2797	16767.47499	26699.23005	4467.262435	4171.182074	3978.244525	3795.256015	5929.489437	6153.198565
C36:5 PE plasmalogen	26753.48912	22053.67852	84847.30637	25405.39588	31673.45335	307667.6342	141968.261	65780.87168	72931.23946	55072.58475	60597.18062	66558.13329
cytidine	124115.3582	115872.8158	117762.3698	313033.4327	297901.6822	327614.5596	474039.1971	427744.5584	479085.9544	723577.9155	836313.4351	754448.4057
carteolol	12163.46863	13524.98649	3195.01143	25992.79861	24851.06504	24886.64788	37397.55527	7155.312524	3937.462139	15520.72275	17422.91164	15631.04791
tryptamine		658.2850001		1831.53437		1549.157776	27400.85568	25310.67363	27311.72298	35856.7479	41451.68415	33203.61322
serotonin	389.8626708	446.8638185	590.9008915	891.9020831	1021.245082	1334.750419	94.32635104	86.53081162	94.96330556	128.2942209	157.0836888	175.3286127
C36:2 PE	29675.64674	26146.43359	58604.29196	26682.5248	32409.65503	190723.1739	56033.36318	41530.67913	41017.36569	35366.21348	32107.53619	41410.39723
C38:7 PE plasmalogen	31665.30374	34496.73041	64679.0308	31217.40819	33202.70499	214711.0782	58816.54322	35582.98188	32278.08238	26953.66146	30303.05273	34422.15253
C38:5 PE plasmalogen	23797.30236	21201.13225	67013.15236	20759.245	23157.30389	187672.6155	102108.6029	62364.45937	74643.25911	45178.61609	51274.40379	48430.45302
C36:3 PE plasmalogen	6457.56817	6671.013968	15144.70519	7590.257739	6942.432682	38858.93052	15329.75403	7157.949503	8152.959433	7519.608125	8621.419228	7290.591209
metoprolol	3677.397484	6583.548579	2660.758383	12744.42589		3249.537736	12633.02412	10464.8001	5501.871285	16575.68717	9479.409918	2593.790462
cotinine N-oxide	8947.299433	6803.289701	2783.878491	4785.721264	20544.00917	9061.492622	8560.090649	10172.73044	8747.631239	3405.772228	4130.850747	5231.659557
putrescine	60079.85775	60007.23872	59058.97274	104392.6941	96092.57413	104263.7496		3480.543397		5061.317338	18525.1876	11098.59864
cystine	3647197.035	8324053.928	11682030.2	12893502.98	12594222.31	13132605.69	7943665.966	9398448.574	7839936.531	6446742.146	9275884.036	8466568.029
C38:4 PE	52015.07974	60934.21423	115314.2496	53299.80675	57968.0175	252708.7563	152142.8223	100353.5632	100326.4125	80337.67359	91268.9273	97969.04338
agmatine	23479.01031	17872.84041	28359.78365	31182.11024	30735.18118	35735.72731	21490.10719	9540.109229	15779.81937	20274.56984	24307.7717	22173.15171
methyl N-methylanthranilate	6343.267857	10629.36718	17641.55337	21803.81661	15319.16383	10037.5412	17344.15391	6162.724294	6619.475471	28858.97294	13227.10356	11422.55595
hypoxanthine	6166660.347	5970504.566	5561662.541	8120314.638	8110319.546	7462623.459	8340078.589	8073571.415	7862513.972	9312978.971	11275854.94	11431790.26
arginine	863951.2124	891038.2725	953724.2174	1148971.554	1202922.205	1268356.282	827764.1998	785282.6611	781563.9957	887209.0865	981285.2045	986788.4282
phenylacetylglycine	4909.442185	42173310.43	47512126.18	34737649.88	38299006.42	45335020.06	5638064.18	5539375.162	5886575.606	6018.567631	5253652.849	5702832.736
C14:2 carnitine	1758.405975	16439.34918	22118.79312	3198.577318	24990.41906	24280.51278	21875.33567	17194.54183	10748.88431	27430.85648	18063.92784	23309.75203
ribothymidine	4217.557096	2875.677806	5524.484389	5436.708196	5858.374561	4884.840024	84489.15921	68690.98842	72521.44161	74373.3429	68328.15363	79499.16378
L-alpha-glutamyl-L-lysine	39779.43531	38072.09697	40747.10917	53744.04017	43214.36947	48641.24553	41015.03332	27403.70707	34193.08006	28390.78553	39829.60705	39950.57426
N-acetylalanine	6578.403586	1913.603568	2086.051621	5240.837122	2563.513218	5008.738491	7102.489365	2507.604058	72784.73522	4020.426657	3826.825178	5186.217795
C38:6 PE	17272.80772	22668.87715	30095.77848	16781.45196	21985.20738	43961.32816	26103.19173	18774.12498	19843.05397	15575.56151	15820.78682	17420.08001
spermidine	7704.536401	4083.41285	2835.675003	7186.868753	6321.668153	3488.265849	7597.128904	3493.785913	15443.8264	9947.448224	9321.413171	15198.9706
C34:3 PC plasmalogen	37020.15156	36395.19079	61714.23396	34394.78062	38661.94906	83721.13372	41652.43996	34681.75167	37479.44958	33165.65085	25414.31991	39922.51419
N-methylhistamine	4236.314821	2214.366644	523.0442451	5873.681172	1627.456709	561.2473508	735.2189144	1403.077739	2421.086492	11634.63125	1465.606048	558.5783651
biliverdin	90870.44466	92209.25015	119798.7567	109394.0965	87112.65101	151738.4644	199942.341	239734.6055	241760.7041	261724.9419	234875.1777	3728.604692
epinephrine	15634.34828	20742.22617	23444.36676	19248.90298	26557.9459	22648.77366	12365.81981	2919.38159	4091.791785	4789.610474	13248.86442	7687.878801
caffeine	12880.31752	22098.12243	26925.23335	9458.993776	40444.24202	20545.92924	84444.41972	160926.6259	5495.410358	100562.7857	19628.56698	75451.30392
dimethylglycine	843.0395353	909.7670228	931.0593436	961.6726996	976.0943887	1023.497195	1027.302166	909.1880828	940.9992813	846.723049	969.7292747	1015.708375
myristoleic acid	111171.0914	87473.35614	93384.73373	105749.886	112075.7783	100060.2216	86803.34503	98226.19129	98848.11558	144079.9172	142467.8868	80902.2524
C18:3 LPC_minor_B	2179124.716	2810413.844	2831073.543	2500121.567	2779589.915	3161972.816	2663111.256	2356153.092	1864106.726	2040668.541	2123334.667	2391497.253
NMMA	45.94446547	60.22544161	82.76948996	62.10512273	68.63023022	71.36605338	41.27816177	38.94071385	33.56428848	26.30595696	30.98352573	35.56516775
N-carbamoyl-beta-alanine	21.94385102	25.4397389	27.04740923	23.8846537	25.6466254	29.33214128	50.66117727	42.44725208	33.66378396	25.24530834	42.53990948	30.10867521
N-alpha-acetylarginine	48303.85659	55959.66514	61983.37078	52638.53624	60393.59784	62707.47303	30193.15086	31250.85726	29389.08319	30875.67324	29785.1764	28765.47267
gabapentin	53425.18425	46153.97479	50342.21628	53957.40218	51777.1717	52343.0664	47427.31106	57004.73694	48382.68545	49836.16389	64892.27516	61689.24578
C34:3 PC	149001.5288	169280.2166	233668.4195	137502.4868	176531.9983	259428.2708	177414.8461	153830.6732	165808.3225	117087.6226	133503.3003	149645.8207
valine-d8	6081.94113	5753.334889	5690.390183	6152.98856	6081.42209	5973.783658	6141.661307	6622.148257	6542.089172	7103.528419	6800.747348	6401.49388
C16:0 LPE	18374.32354	18062.45085	27650.69808	18842.14957	21341.83438	26235.90133	39705.39641	28824.95159	30209.05729	20507.80453	25413.22727	28706.02087
thyroxine	892.4264078	996.885934	1265.456304	928.5544577	1035.093363	1294.516835	996.2245043	661.9008842	873.8354449	340.8373394	634.8144264	701.2505873
C34:4 PC	28961.59722	33165.42316	58272.18788	26641.50004	4250.809004	93158.65755	59077.17528	46190.21914	10002.96334	34001.92703	9544.669096	46720.75484
N-lauroylglycine	120413.1105	121663.3038	127576.8725	112542.8085	122640.4609	145342.7506	231860.6666	235912.9764	336028.3998	278506.8931	210196.4657	339320.2526
indoleacetic acid	37369.43074	11373.87738	15833.89328	37655.4075	11286.41123	17485.06162	20053.5233	134677.9538	20468.24111	52575.42838	99908.93085	130258.4505
histidinol	70685.90561	63940.9274	61651.15305	71376.21523	66537.93442	63741.11834	69542.06903	2449.70312	65404.27396	75583.76618	69039.01245	59780.30054
cytosine	5620.87247	5761.701836	5983.871007	5671.288267	6059.335958	5974.641315	9563.912458	8349.474017	10526.10529	11237.5133	11878.61182	12091.25323
phenylalanine-d8	37704.62956	36463.25885	36627.64101	37081.67048	36991.49127	38065.10104	37093.41983	38554.35861	38738.12255	38463.23286	38130.14875	35952.48054
imidazole propionate	54401.98452	53302.45067	57813.31085	52057.85647	57016.8048	57445.55617	61990.24414	64504.52454	70179.28647	61114.92345	63333.48107	66080.64088
histamine	55.75466872	48.19879754	44.33226777	54.03243213	50.54325752	44.55398869	34.90199908	40.81728488	32.21781781	41.92780943	45.54706225	46.9309056
C36:5 PC plasmalogen	166590.3578	181240.5703	248710.8861	150077.2632	179618.6375	266901.3854	234012.7249	188816.3286	214419.1689	162404.1934	179963.2093	210257.5309
trimethylbenzene	105087.913	48760.81882	42392.63205	67441.67784	46847.49652	81317.04389	54048.94123	60909.32525	54866.89485	75487.99294	58979.36751	81294.29497
N-acetylaspartic acid	13616.89479	16317.44069	11962.04689	13849.6219	13180.35125	14701.73903	263489.2356	233861.7379	229537.2575	205534.8984	224108.544	225317.4057
hydroxyproline	197.5567983	179.4408228	242.4302179	176.7649909	205.2458478	234.7027824	195.1088823	188.0751664	201.1296334	187.3989178	176.9289532	198.2942341
C-glycosyltryptophan	27257.37515	25494.05782	35541.07374	29684.18634	26686.66703	31072.37903	28334.53737	26219.54256	30146.1478	22935.07287	25899.6696	26882.09865
glutamate	9664.437715	9880.553424	9911.18866	9748.610224	9472.77182	9867.3315	160.4414009	124.830089	121.2256702	176.8142751	177.1703436	180.3617055
C38:6 PC plasmalogen	232050.4058	259778.7406	319900.491	219785.6393	233617.9157	347842.2683	280424.3186	235780.9227	258415.8607	195051.196	213325.4125	249215.3203
N6-acetyllysine	160256.7329	173567.3655	193366.3115	161125.2427	171538.3475	184862.9835	137431.9218	121853.0571	126057.9886	111294.0601	109263.3464	126332.846
C5-DC carnitine	219132.0148	217170.0241	226695.5018	205904.8934	216194.6845	228522.8016	233773.2186	226009.1046	225907.2926	185294.2835	193380.5232	212199.2649
creatinine	133536.1185	139318.1683	150599.205	126533.2178	137280.2928	148300.9151	118738.0131	112956.249	116278.4918	93954.01978	105693.0568	107325.0526
betaine	249454.304	251549.2017	265223.4245	236934.0702	248821.6393	257450.1451	287375.2079	273950.0065	273669.0979	250799.852	263227.0566	267137.7418
C3-DC-CH3 carnitine	87453.49832	100551.3208	106331.5965	82630.83492	92802.37532	108896.9442	3523.915353	65727.63583	77341.28287	45776.97189	60078.35296	2718.243004
C18:3 LPC	2683797.369	2810413.844	3274261.403	2500121.567	2779589.915	3161972.816	2663111.256	2356153.092	2227835.327	2040668.541	2123334.667	2391497.253
C18:3 LPC_minor_A	2683797.369	2810413.844	3274261.403	2500121.567	2779589.915	3161972.816	2663111.256	2356153.092	2227835.327	2040668.541	2123334.667	2391497.253
N-acetylserotonin	549.5894411			528.06171			29261.8705	29672.13345	32866.3581	36406.9365	3828.882466	35040.92541
C18:1 SM	502114.0663	482802.3933	601309.0619	478312.3899	476306.9315	567204.2046	511205.2074	433450.896	416702.6181	387112.9946	403158.5756	447834.7439
C16 carnitine	513.7941981	565.9997171	829.3571901	480.9972096	608.2169779	741.4565014	347.5749788	253.5126514	289.4324579	184.7959467	234.3667043	341.0366285
C18:0 SM	1270494.086	1271239.559	1541154.946	1209289.746	1232231.671	1470694.464	1251579.971	1112559.945	1069756.651	977646.6485	1012662.002	1126780.433
methionine sulfoxide	1619.429427	1649.655269	1812.839977	1482.618868	1623.838251	1746.702096	1266.471492	1177.916474	1176.503772	1095.912462	1055.45436	1113.121318
threonine	19058.21398	19565.5015	20529.77853	18137.28795	18555.8011	19704.04773	18500.30318	17572.83052	17448.89291	15860.10306	16639.61678	17089.61766
creatine	51157.39326	52292.59703	55220.72133	47445.99834	50236.93867	53369.89228	49977.17903	46117.06049	45804.68165	38452.9659	41647.62023	43113.19802
C22:1 SM	1019794.797	978229.3249	1180579.762	912919.7504	1004875.117	1100881.696	1063309.513	883294.796	913585.1263	781009.3768	817386.9613	953555.0459
C4 carnitine	428.1294047	435.2187929	482.0278541	379.8682655	444.0104402	451.4470158	340.6875131	310.9076456	320.433341	271.5798716	294.2892066	301.396145
N-acetylputrescine	279227.9047	272414.7466	286000.4863	261809.5555	253264.9922	278848.6173	580944.4952	505624.3665	493320.8996	455583.9396	488803.0237	493954.5184
trimethylamine-N-oxide	114.3664606	133.2745941	139.0319581	109.690102	121.4930432	134.9249017	96.67713341	90.43392391	88.08412628	77.85546303	78.8788689	79.90049383
N1-acetylspermidine	1371143.515	1166292.013	1202638.676	1358399.705	1024224.748	1149707.799	6340271.307	5780844.26	5483075.75	5265782.256	5549991.386	5493109.644
asparagine	1211.215968	1234.774174	1367.466659	1125.104798	1194.736439	1278.181301	1596.235722	1466.518366	1467.281725	1263.644494	1394.558716	1395.327844
indole	76126.00372	61597.38738	51398.29501	48245.32407	50954.27408	79065.35409	36422.18958	82632.30458	67689.35757	94335.6137	52715.24425	48465.99397
C5:1 carnitine	777.3259246	839.7819655	888.618332	799.0755732	724.2254167	836.4061127	582.6606184	571.1911449	533.2240008	488.8111588	488.7388803	469.7982052
C18:1 carnitine	611.4976212	577.0447839	625.0520478	523.0828188	520.4111994	663.9321399	411.0334344	395.088363	392.0748578	252.9617905	290.8162891	367.6389916
N6,N6-dimethyllysine	2907037.389	2978729.802	3134519.427	2605233.798	2802475.489	3081712.52	3125717.043	2820291.156	2725894.26	1532315.381	2201012.044	2273313.601
leucine	77125915.84	80914848.26	73039378.38	73415040.46	69401492.74	74570249.8	72785351.6	62077493.05	63663350.05	52989789.06	61332982.17	60963510.58
methylimidazoleacetic acid	1320224.633	1355387.351	1469031.224	1222354.461	1289266.958	1382096.297	1254165.983	1157286.742	1147686.286	999783.9242	1100080.117	1145576.766
niacinamide	157709607.5	158076040.9	170456162.5	141843389.9	151373788.1	162607415.7	159041037.9	151496763.7	167315131.4	136691790.3	136194249.4	144222389.3
anserine	608.7464385	637.5076912	652.5979983	533.4645528	605.535507	639.7190805	491.5846556	456.4458824	422.7543209	336.1044737	395.5800408	407.2060703
valine	75413.94823	77647.84024	82191.79085	71141.03021	72209.84732	76826.60388	71871.46382	67460.76558	66552.38605	58263.97756	61649.66843	63036.51349
serine	3692.616975	3717.825571	3838.541394	3336.40612	3441.338064	3736.097226	3339.584932	3152.659907	3144.465154	2788.55149	2968.750985	2959.758374
S-methyl-L-cysteine-S-oxide	4211833.3	4237874.741	4373039.123	3913815.195	3978522.358	4083529.868	4231243.162	3882809.987	3866085.833	3282535.619	3598281.282	3537478.383
carnitine	125998.2785	127835.5292	134178.9083	116149.6281	118322.5207	127698.5663	82798.0832	74715.86794	73446.07626	66577.37482	72016.47548	71774.84328
C7 carnitine	485.1655983	496.7235549	518.9297542	445.7240174	472.9335583	481.4709926	455.2700479	435.1715164	436.8977758	392.237996	388.8803342	434.4004418
C3 carnitine	49374.90235	50447.54224	54077.88837	45945.79546	46576.78169	50540.49752	46090.4677	42793.18092	41804.20385	36924.88037	39935.85234	40051.53902
C16:1 LPC	761373.9466	787518.3672	966523.7175	695488.781	726051.1229	913518.5731	1111247.289	951764.467	931720.6535	837097.6757	890592.8226	969966.1308
nor-psi-tropine	11454.10122	15550.33049	10685.42055	5446.843763	14132.23814	15386.38153	16621.82676	7553.085256	17714.88223	9302.096245	18506.73946	24571.13368
tyramine	42417.88748	209112.7959	132145.5662	37063.9577	92345.85046	226427.7506	163308.1486	167243.7538	145613.5969	93116.55987	91542.91887	130106.5412
glutamine	601168.7455	622494.1267	656665.769	554587.8236	580977.9604	607272.5693	661285.0539	597378.9738	589333.7123	513746.8163	562418.3655	563918.1305
hydroxyproline2	3140.070542	3304.076321	3474.690965	2891.761589	2966.077084	3327.427406	3403.431377	3043.008949	2962.449827	2636.624565	2785.698221	2784.483611
C9 carnitine	174.6432955	180.59585	194.8829788	185.6973683	171.1867917	152.4209824	171.6551821	141.4251812	152.1620924	182.2957955	142.1525645	149.1574396
proline	29640.67856	29433.62768	31538.39877	27100.27943	27240.13001	29506.29889	83952.72082	78415.39215	76351.69898	67827.89761	72027.10677	71954.24256
isoleucine	74813302.68	76241858.64	78948211.94	68165238.36	70158365.72	74275874.79	70352157.48	64769277.89	63764589.18	55949379	60424733.96	59568128.86
gly-gly	432407.8631	428857.5454	452831.7433	406456.3643	391418.4832	415545.6732	605217.7042	548204.5223	524618.5759	479657.6662	519420.5991	509244.4166
C2 carnitine	72219.92091	74237.05391	80376.39185	65924.35845	68377.29565	75080.86696	110589.314	100916.6681	99884.37852	81788.34235	91628.05531	92164.68611
C4-carnitine	57193.42944	58460.53524	62224.96664	51313.0514	53685.71859	59111.33133	48493.47917	44883.52074	43831.30856	38242.87674	41317.72162	41094.77359
glycine	262.0045876	260.4692397	286.9962625	249.9450068	240.195019	256.2712357	254.8268713	231.2117477	220.520536	209.0510976	203.6633553	211.57511
C6 carnitine	2961.376773	3083.990076	3303.385307	2758.921476	2770.264924	3083.792431	2882.201719	2695.860201	2546.239893	2243.19272	2477.980308	2512.419111
thiamine	252916085.6	261931479.9	286947602.6	231518246.7	241831359	264607889	260353283.2	233717021.7	233763716.4	195943512.5	214540287.3	221330750.3
pro-gly	128871.3244	156689.4784	172877.9768	119984.5073	142157.5052	158810.6857	26476.4128	22245.50231	24924.19699	16464.01242	23496.51205	7713.558882
taurine	2565.15873	2637.392517	2890.000072	2358.971141	2444.179876	2614.026109	3007.754156	2765.260382	2697.090473	2382.769261	2589.378349	2551.881872
C5 carnitine	21549.65305	22597.63144	23630.07746	20013.52637	20329.12446	21727.9993	16455.18783	14985.32883	14734.98259	12924.74044	13938.78538	14177.28007
carnosine	9198.377543	9609.131509	10578.90633	8264.370301	8839.120939	9803.719459	9175.838206	8256.980176	8060.899404	5974.932185	7395.238832	7591.351899
N-acetylornithine	660431.9644	678652.2099	743486.558	609524.0591	623784.3381	671419.0728	619979.0226	551673.3418	534891.171	434647.4462	492366.3388	503223.7088
C18:0 LPC	526486.3654	524486.1045	643999.3483	453029.2684	503438.9095	593292.067	401774.3261	357521.6927	339696.5771	271303.0963	294174.5617	342991.0461
methionine	85784.28029	86533.30074	90979.45457	77808.94725	78595.78068	84089.09308	83185.98693	75160.19926	74051.83013	63836.25381	69466.83521	68860.28008
tryptophan	124889.5031	128559.3762	149959.5282	110853.2	119830.1417	136999.3434	117612.605	106225.1258	105890.0389	85091.8205	94193.39026	97392.21308
C16:0 LPC_B	7298036.828	7453701.325	8818929.885	6450808.563	6931074.122	8094052.782	7680373.878	6530308.954	6445228.775	5463686.034	5891858.811	6394616.859
C16:0 LPC	7298036.828	7453701.325	8818929.885	6450808.563	6931074.122	8094052.782	7680373.878	6530308.954	6447055.566	5463686.034	5891858.811	6394616.859
C10 carnitine	366.3450247	281.9443012	338.9020948	262.3857131	314.2244482	322.1059636	242.1486595	218.7300913	205.2227848	202.0023873	182.7194194	197.3717812
phenylalanine	488246.7246	513108.0566	558987.6941	443948.3064	463382.8821	510939.4009	467926.7176	427415.314	431157.0365	350729.5861	383676.0315	388239.5349
trigonelline	416546.2989	442321.9164	463484.3171	365003.7745	405420.8364	430649.3797	461289.8392	442015.5222	679066.3208	384018.1769	400313.6261	452055.1175
alanine	14085.57572	14528.1904	15386.69932	12802.19603	13140.96682	14017.39235	19185.38129	18129.22026	17571.11156	15856.48123	16872.01788	16799.84473
C18:1 LPC_minor	2006031.644	2066580.89	2475706.106	1823219.415	1907588.14	2215688.625	7253.738293	1792956.927	1863938.705	8746.604282	1725512.279	1924885.448
urate	2052955.689	2144742.928	2430315.431	1875974.771	1964774.301	2166528.366	3160014.81	2825357.603	2663105.049	2249858.65	2526829.145	2458595.758
citrulline	4586.858921	4618.676181	4888.385354	3893.413458	4203.161608	4617.406558	5056.973107	4651.042947	4586.914017	3742.725266	4211.25979	4190.134164
C4-OH carnitine	650.0738708	697.8825699	849.1719968	565.7332195	677.3702488	737.675455	1032.549667	976.6107554	936.9127487	761.5696647	901.2615698	886.6432018
C20:5 LPC	50788.9415	58366.15028	67889.86277	44280.50153	48344.15462	66735.0309	90061.42153	74703.80403	78735.6179	70761.85102	73074.2665	84222.0742
C18:1 LPC	228757.1273	241195.5378	277299.405	210656.5904	211125.9966	250464.5099	256096.6081	213473.5004	213939.8548	198004.4988	201764.7426	216992.7973
C14:0 LPC	294469.9465	308556.1778	370658.2161	257220.5552	279252.485	338504.8776	414533.4637	342340.492	339144.7958	281359.0829	21746.80482	337326.0689
ADMA	45607.84115	50010.75169	58897.4659	39719.76483	46314.8172	52734.33795	62500.46691	54632.44661	54778.38688	38608.64404	47537.02362	50965.09905
DOPA	15468.45651	10938.88997	15984.93589	10165.15987	14231.9591	13642.53626	2977.823296					
lysine	346537.4759	354074.2538	375935.2071	308594.0124	314552.0111	339946.2186	336257.6284	306206.0031	293827.181	244365.8056	279345.2559	272176.8792
tyrosine	137236.65	142899.7158	154787.2304	121478.569	127171.5483	140142.8139	133343.9217	121634.6859	122333.2833	101693.2748	109159.2971	110785.7106
xanthosine	2551.564042	2720.33906	2979.205032	2328.86044	2322.949117	2691.099386	3022.533858	2632.842365	2574.226262	2156.094002	2409.663354	2429.116499
NMMA1	3683.568616	3683.168197	3861.466387	3128.9957	3307.582976	3518.833689	5746.746183	5125.409665	5336.313499	4488.037832	4648.171759	4682.938429
N6-methyllysine	946435.6567	992919.9151	1128755.621	799000.2137	906413.2001	1014487.655	1027415.201	896917.5022	891155.5506	671532.7102	794309.3853	813641.6878
SDMA	437.485656	458.9563603	488.7247921	388.5202623	401.5737324	434.7993331	320.4402724	289.2474885	304.2378902	240.9064791	276.1744327	300.4278909
imidazoleacetic acid	62842.25389	70364.23822	58713.25938	55333.93344	49486.53246	64440.49363	34689.32039	39813.85359	38395.92674	32311.77374	34941.89534	35889.20597
C18:0 LPC_minor	172683.9801	137021.7939	191212.8281	105051.9168	170384.0417	164986.4331	105827.3721	100226.1789	105551.2935	76449.90039	74361.30422	116864.3717
N-acetyltryptophan	407848.5208	434406.6928	527052.2235	354851.7355	350848.7767	498093.1023	156728.8711	142547.8775	155902.8908	129843.4033	152588.5219	152539.3266
glucose	22596.30097	13506.03381	29198.81605	21823.4949	14589.33766	20971.50459	7240.486717	9471.537155	14455.93624	21676.69139	6883.63888	12390.54105
hydroxyectoine	656475.5465	667765.7586	758323.039	553384.9343	616110.222	657098.5014	929399.2428	832048.8821	854881.8666	671620.8141	768979.9965	780537.9834
N6,N6,N6-trimethyllysine	9586892.685	10065687.67	11472891.79	8019713.066	9100547.441	10154894.13	9487963.292	8437830.224	8120984.686	5943012.286	7072912.253	7342607.448
ornithine	5891.604015	5965.179237	6457.427891	5138.39118	5293.391966	5614.320116	7872.414479	7353.642668	7086.967829	5456.359993	6409.043916	6412.257534
pseudouridine	4278699.673	4395779.72	4919695.197	3577117.571	4033994.929	4290660.953	5018348.298	4355512.388	4190305.848	3513878.33	3795128.842	4008077.997
histidine	225122.6402	238738.6363	263023.125	188748.0105	210706.1718	224072.6458	230065.2579	215586.7426	214623.6265	150444.4067	177973.4271	187466.8869
glycocholate	215595.7992	229769.21	293928.0708	183861.3148	221567.3279	227578.5621	200436.6533	174429.7495	173369.6179	132480.7173	136219.1976	150058.5407
allopurinol	3639088.36	3490045.927	4214843.052	2773352.375	3474298.34	3452215.246	4045444.554	3350515.627	3621646.188	3002133.204	2913275.79	3324180.646
pyridoxamine	4591.329732	19021.66197	6687.845667	12088.06499	9838.384869	3973.640482	7062.442959	81755.08554	6267.775403	104802.1562	4260.942815	6245.162676
kynurenic acid	6038.30076	6486.213963	6886.010909	4694.322618	5438.072509	6316.081119	6105.055184	5291.954319	5334.955102	3424.124148	4395.431311	4390.026625
C20:3 LPC_A	317024.3634	324816.3155	383776.2276	248886.9313	275563.691	329870.6272	207385.4882	189906.9602	181471.774	141466.7461	152077.3584	181034.3752
xanthine	2633165.08	2764251.552	3078545.012	2096213.737	2452480.13	2494399.448	4352220.172	3969860.13	4290674.492	3277683.177	3223599.21	3601967.839
allantoin	2520565.293	2597568.89	2828930.782	2050609.191	2263258.98	2273690.838	2279740.245	2007366.11	1862359.374	1618241.865	1612180.279	1748923.561
alpha-glycerophosphocholine	77599.89669	82402.43736	90518.95551	61894.21003	68331.23148	76672.95766	138830.6055	124678.9479	122677.206	89819.87311	100642.1585	105166.9876
C14:0 SM	9665.151673	9031.01425	10797.9835	9244.029303	8058.253351	6992.826639	8710.771758	6831.754159	13308.79378	16015.70031	10521.25526	18058.36407
proline-betaine	1190183.264	1266043.91	1329867.831	965051.0208	1039455.143	1099768.329	2947498.232	2683904.65	2725186.873	2109270.192	2267590.841	2346617.447
caprylate	64486.1076	21870.89663	20290.16448	44265.33447	11223.16065	31695.14442	39153.41316	44268.6955	8246.860018	62158.61231	68113.3981	11422.10468
pyroglutamic acid	31.80365551	30.36049148	35.9676398	27.6744844	25.55512033	26.95263947	21.43530119	25.24913503	20.80454473	16.51670628	21.70563138	23.15423719
pterin		696.0643859		688.3464172	447.4348704		34070.31377	20519.21334	34457.25032	64004.42292	40691.46079	44393.44145
methylguanidine	12574.78248	8252.795299	11176.60005	10195.8048	6229.105142	9586.313865	5066.749433	2396.364695	3840.269546	6042.427214	1730.461608	2739.413405
anthranilic acid	41.85224199	52.33651552	36.36822212	37.58572639	27.29026911	37.13915944	37.00691778	39.04399478	49.75090498	24.82416904	42.33963031	43.52710521
NMMA3	5983.564594	6348.598736	6780.60042	4612.588157	4910.02283	5116.742838	6128.485655	5534.179535	5383.170212	3849.430838	4188.76561	4276.318786
N2,N2-dimethylguanosine	411044.7543	428042.3352	477327.5012	281488.8112	323541.416	383687.9804	661473.593	557891.3415	621375.1237	351334.1711	495378.3622	487063.9901
homoarginine	1523928.23	1595348.79	1714496.545	1039001.267	1230878.594	1299690.696	1480245.958	1379693.529	1331615.785	906599.4702	1005011.544	1041515.913
biopterin	53368.22313	61871.08548	66342.01688	37568.09926	39562.06704	56364.85397	71140.31018	51333.68477	50346.06345	35679.77131	44439.9483	45366.15047
N4-acetylcytidine	86868.7051	90460.15655	103835.9833	62622.17897	71271.16343	72783.38951	150683.7341	132118.8081	126729.056	92768.95001	101396.1413	96049.06369
C16:1 LPE	16884.90177	20788.41467	12859.74966	11923.10493	13627.23127	11511.63746	11870.5315	9083.132911	13848.30743	13341.25111	4646.853056	17686.15409
linoleoyl ethanolamide	31040.80035	66025.29384	24744.37195	31229.72777	28429.45791	28808.16373	36276.96852	79104.90979	28835.59074	55916.26626	34862.34828	31411.18032
diacetylspermine	14830.86994	9157.192872	14000.46618	7529.551486	6746.633267	13094.02764	22330.5787	16556.76088	21484.03427	15244.57471	13389.13099	18794.00992
urocanic acid	1861312.55	2020300.912	2672188.958	1326629.243	1534843.911	1752850.487	389567.8498	8978.150009	480548.2073	259655.7581	267647.1017	897204.5318
arachidoyl ethanolamide	5494.471745	12632.94033	3513.622306	2570.394716	5894.484929	5625.952922	2251.766672	18991.69009	3732.489378	25691.36593	11482.46766	2459.945579
Acisoga	6015.597248	17294.97391	35357.99603	11696.75512	12404.8917	13824.61243	11523.35887	9034.326296	16234.08484	6680.186604	16308.4758	14048.81796
acetaminophen	27448.67306	33603.6812	9372.583496	21862.33324	6902.788031	14577.22985	26911.77743	27909.70915	22291.50696	10377.41583	12350.20194	6229.460033
phytosphingosine	7635.908155	5054.77534	53725.94655	7679.722006	12011.46006	17517.90497	20511.02021	17637.76583	12238.21513	16228.33183	18684.31945	20849.2754
cotinine	113490.5632	157950.7631	213678.8604	92307.23494	24711.49575	148873.4737	5823.274506	4619.425722	24957.28471	4179.596899	17449.90293	22780.12422
biotin	115082.7721	131819.8603	4578.456924	2478.124627	128840.774	3381.779531	29604.58514	28913.7504	97089.88544	5658.358227	45961.94321	7734.896449
ectoine	15839.13164	20622.06159	2556.356558	13573.08509	3484.080791	3197.74148	3786.100171	2661.961382	20514.75221	22774.85787	23966.75377	25087.18492
acetyl-galactosamine	14216.47404	95560.13895	7634.736085	28939.02103	19777.01262	10992.48676	4220.852699	26418.44666	3834.123636	11987.46433	11232.86692	15192.85367
C22:6 LPC	84240.85827	85677.80208	21630.97216	7467.720396	72833.76146	16622.22227	27917.12635	139495.0782	120179.0444	120024.656	102268.9147	127172.6898
methylthioadenosine	29334.07228	32634.94703	42312.20688	13374.01051	7109.058974	13693.07011	60158.9791	59726.38505	23915.27308	18295.09877	25070.56232	31120.1903
C12 carnitine	314.5178972	303.4259739	391.9597035	78.37340865	70.43594123	141.1780467	176.883455	125.4390757	167.8043	35.95238939	44.56786349	45.12174792
N-acetylleucine	29194.72719	108880.3076	48106.01749	13409.51191	12638.21826	24059.74089	101690.0175	100031.0199	3137.434482	79052.31038	99666.24465	100944.1208
quinine	28809.54119	33020.39187	28485.17574	4660.884833	8098.662887	11524.67838	31810.29345	32932.66679	35487.08913	13637.81148	12578.31758	14577.06536
C12:1 carnitine	68.37850142	58.92001295	98.12239552	0	6.785367874	11.67291488	38.22494062	41.3103796	46.19456959	7.202044487	14.70676813	6.810151339
choline	0	0	5.717356205	0	0	0	2.297539949	4.127800941	0	0	0	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Rt	m/z
inosine	4.97	269.8822
guanosine	5.36	284.9927
deoxyguanosine	5.43	268.1446
guanine	5.46	152.5662
phosphocholine	11.4	184.7334
adenosine	5.087866667	268.1041612
C36:5 PE plasmalogen	5.57	724.528
cytidine	6.04	244.9352
carteolol	6.26	293.1862
tryptamine	6.26	161.1729
serotonin	6.39215	177.1022348
C36:2 PE	5.66	744.5542
C38:7 PE plasmalogen	5.55	748.5277
C38:5 PE plasmalogen	5.55	752.5589
C36:3 PE plasmalogen	5.61	728.5593
metoprolol	6.24	268.1963
cotinine N-oxide	6.84	193.9739
putrescine	9.58	89.1722
cystine	9.24	241.312
C38:4 PE	5.59	768.5541
agmatine	9.33	131.1292
methyl N-methylanthranilate	1.77	166.8622
hypoxanthine	4.89	137.4583
arginine	9.318983333	175.1187866
phenylacetylglycine	2.48	194.8115
C14:2 carnitine	6.89	368.2803
ribothymidine	2.82	259.9259
L-alpha-glutamyl-L-lysine	9.88	276.1558
N-acetylalanine	3.68	132.655
C38:6 PE	5.6	764.5228
spermidine	1.72	146.1652
C34:3 PC plasmalogen	6.68	742.5751
N-methylhistamine	9.41	126.1252
biliverdin	1.94	583.2554
epinephrine	6.49	184.9683
caffeine	2.98	195.8764
dimethylglycine	8.65415	104.0705365
myristoleic acid	1.65	227.2566
C18:3 LPC_minor_B	7.87	518.3222
NMMA	9.2504	189.1346073
N-carbamoyl-beta-alanine	4.039433333	133.0607261
N-alpha-acetylarginine	8.22	217.1296
gabapentin	7.18	172.1333
C34:3 PC	6.8	756.5521
valine-d8	7.552383333	126.1364173
C16:0 LPE	6.44	454.2934
thyroxine	5.838633333	777.6941727
C34:4 PC	6.75	754.5372
N-lauroylglycine	2.25	258.2654
indoleacetic acid	1.8	176.7586
histidinol	9.23	142.9751
cytosine	6.1399	112.0504895
phenylalanine-d8	6.865533333	174.1363921
imidazole propionate	7.51	141.6579
histamine	9.38705	112.0868497
C36:5 PC plasmalogen	6.61	766.5748
trimethylbenzene	1.89	121.1151
N-acetylaspartic acid	4.32	176.5533
hydroxyproline	8.2683	132.0654149
C-glycosyltryptophan	7.23	367.1537
glutamate	7.678516667	148.0604064
C38:6 PC plasmalogen	6.59	792.5937
N6-acetyllysine	8.49	189.1234
C5-DC carnitine	8.31	276.1444
creatinine	6.60435	114.0660029
betaine	9.084133333	118.0860749
C3-DC-CH3 carnitine	8.52	262.1286
C18:3 LPC	7.87	518.3222
C18:3 LPC_minor_A	7.87	518.3222
N-acetylserotonin	2.38	219.1128
C18:1 SM	7.26	729.5953
C16 carnitine	6.718416667	400.3425051
C18:0 SM	7.25	731.664
methionine sulfoxide	8.797483333	166.053223
threonine	7.753033333	120.0654884
creatine	8.403883333	132.0766548
C22:1 SM	7.13	785.6536
C4 carnitine	8.2683	232.1544198
N-acetylputrescine	8.27	131.1179
trimethylamine-N-oxide	8.1257	76.07558544
N1-acetylspermidine	1.71	188.1757
asparagine	8.0569	133.0607316
indole	1.77	118.6545
C5:1 carnitine	7.879166667	244.1544417
C18:1 carnitine	6.643966667	426.3582863
N6,N6-dimethyllysine	1.45	175.1444
leucine	7.23	132.1169
methylimidazoleacetic acid	8.9	141.6584
niacinamide	3.6	123.5531
anserine	10.70408333	241.1295613
valine	7.535183333	118.0861399
serine	7.810366667	106.0498185
S-methyl-L-cysteine-S-oxide	8.76	152.3824
carnitine	8.9064	162.1124119
C7 carnitine	7.489316667	274.2014578
C3 carnitine	8.308416667	218.1387341
C16:1 LPC	7.9	494.3247
nor-psi-tropine	7.49	128.1692
tyramine	6.31	138.9131
glutamine	8.1691	147.0761915
hydroxyproline2	8.011033333	132.0655095
C9 carnitine	7.288316667	302.2328128
proline	8.228116667	116.0704812
isoleucine	7.19	132.1168
gly-gly	8.51	133.674
C2 carnitine	8.665616667	204.1229323
C4-carnitine	8.0225	232.1543997
glycine	8.0569	76.03926288
C6 carnitine	7.603983333	260.1858041
thiamine	9.83	265.1117
pro-gly	8.47	173.9233
taurine	6.208683333	126.0219023
C5 carnitine	7.810366667	246.1701171
carnosine	9.9587	227.1138826
N-acetylornithine	8.53	175.1773
C18:0 LPC	7.62	524.3716
methionine	7.174	150.0582111
tryptophan	6.649616667	205.0970508
C16:0 LPC_B	7.85	496.3419
C16:0 LPC	7.85	496.3419
C10 carnitine	7.174	316.2485693
phenylalanine	6.854933333	166.0860849
trigonelline	8.98	138.5494
alanine	7.925033333	90.05489183
C18:1 LPC_minor	7.88	522.3561
urate	4.25	169.3561
citrulline	8.490816667	176.1029636
C4-OH carnitine	8.843333333	248.1493494
C20:5 LPC	7.83	542.3225
C18:1 LPC	7.67	522.3558
C14:0 LPC	7.98	468.3891
ADMA	9.930033333	203.1502295
DOPA	7.28	198.7625
lysine	9.557816667	147.1126175
tyrosine	6.9504	182.0810849
xanthosine	4.291683333	285.0831036
NMMA3	9.518916667	189.1345849
N6-methyllysine	9.88	161.1284
SDMA	9.552383333	203.15024
imidazoleacetic acid	8.14	127.5521
C18:0 LPC_minor	7.9	524.3716
N-acetyltryptophan	2.54	247.1792
glucose	4.82	181.7653
hydroxyectoine	8.49	159.764
N6,N6,N6-trimethyllysine	11.45	189.1598
ornithine	9.513183333	133.09708
pseudouridine	4.55	245.7694
histidine	9.513183333	156.0766505
glycocholate	5.27	466.3167
allopurinol	3.49	137.4579
pyridoxamine	9.06	169.9749
kynurenic acid	5.351583333	190.0498635
C20:3 LPC_A	7.62	546.3536
xanthine	3.62	153.4669
allantoin	3.38	159.5126
alpha-glycerophosphocholine	10.57795	258.1102173
C14:0 SM	7.33	675.5442
proline-betaine	9.34	144.1188
caprylate	1.66	145.1223
pyroglutamic acid	6.51255	130.0498596
pterin	4.79	164.5634
methylguanidine	6.91	74.7122
anthranilic acid	1.901233333	138.0549273
NMMA1	9.364116667	189.1345892
N2,N2-dimethylguanosine	5.46	312.134
homoarginine	9.36	189.1346
biopterin	5.23	238.9345
N4-acetylcytidine	4.21	286.1355
C16:1 LPE	8.7	452.2781
linoleoyl ethanolamide	1.87	324.2916
diacetylspermine	1.57	287.2443
urocanic acid	4.51	139.5167
arachidoyl ethanolamide	1.87	356.3526
Acisoga	5.72	185.1284
acetaminophen	2.19	152.7568
phytosphingosine	6.32	318.3516
cotinine	4.8	177.1222
biotin	3.8	245.9551
ectoine	8.97	143.8147
acetyl-galactosamine	5.15	222.9726
C22:6 LPC	7.68	568.3428
methylthioadenosine	4.21	298.971
C12 carnitine	6.990533333	344.2798411
N-acetylleucine	2.79	174.1124
quinine	6.63	325.1918
C12:1 carnitine	7.013466667	342.2641237
choline	8.337083333	104.1078914
METABOLITES_END
#END