metabolite_name	MB-1	MB-2	MB-3	MB-4	MB-5	MB-6	MB-7	MB-8	MB-9	MB-10	MB-11	MB-12	MB-13	MB-14	MB-15
L-alanine	531950.56	141772.23	479639.09	320213.62	355456.47	433195.09	447431.16	379703.91	313103.78	432011.50	593276.75	516931.09	271158.41	268674.91	298804.91
L-arginine	728078.19	255536.77	578197.81	440177.53	266430.19	533075.56	525444.69	585695.06	461633.72	608931.44	551662.44	301295.12	936755.81	664373.12	520425.09
L-asparagine	138003.11	109985.34	93466.73	81125.90	99694.46	106106.15	80770.76	75533.37	83446.84	95315.20	90283.80	58982.08	59533.62	71066.57	61206.26
L-aspartate	168033.39	61316.00	119500.46	115483.31	116183.31	70192.24	168802.31	128884.26	164917.94	342735.72	122236.62	125598.35	99219.84	49071.80	38030.06
L-glutamate	557721.25	243250.88	509588.62	456173.41	524816.31	381205.38	463703.25	674999.69	562701.56	896805.06	654277.06	523645.53	497379.41	351758.16	327221.53
L-histidine	68474.76	58143.37	89521.18	78824.10	61271.64	125048.91	85503.94	113044.44	87561.84	70773.00	98076.16	147773.27	112819.31	129731.41	148589.23
L-leucine/isoleucine	703046.69	549918.81	646632.94	651578.31	469752.16	680726.75	803536.69	721199.75	772035.81	790496.56	464557.84	667980.44	2815462.25	1014336.00	992122.75
L-lysine	248534.80	57269.18	174339.23	74383.40	96960.34	125395.95	200154.67	121359.99	78891.29	122918.85	153521.47	117349.31	286208.28	91323.34	197527.17
L-methionine	67919.23	51757.00	50985.83	54954.49	39588.18	45422.41	78123.72	76693.68	95998.04	118026.27	44917.47	53993.14	229697.58	68223.05	77908.87
L-phenylalanine	974442.06	10937.67	529895.75	64288.63	26747.18	331948.25	595712.25	120158.45	141860.80	244371.19	313280.44	72468.16	1926139.12	98061.01	363912.59
L-serine	46515.59	39634.14	55481.14	50552.56	92377.15	33187.62	76890.48	51186.07	51206.86	107167.04	69798.87	59190.97	46216.36	30063.31	32471.95
L-threonine	121093.81	65355.86	129602.57	90816.63	138710.73	118589.66	141279.77	128999.29	96582.26	142606.42	177949.67	113861.72	145422.78	86902.73	45911.46
L-tryptophan	2792906.75	200960.05	2239936.25	579890.31	329338.81	1388190.88	2156060.25	1039968.00	620215.50	876614.19	1555463.62	885097.31	11574093.00	1333235.62	2370161.75
L-tyrosine	257641.17	253254.67	283424.34	281982.25	221017.38	238729.52	344147.69	301599.41	404234.59	356186.16	220809.80	289045.84	723966.06	468591.84	274660.97
L-valine	11354033.00	3599408.25	10793309.00	4728426.50	3427079.00	9484392.00	11663151.00	7972305.50	6984206.50	5676280.00	8776785.00	7760297.50	14181197.00	11836807.00	11402657.00
AMP	2902903.00	43359.15	987329.31	357228.38	92544.59	778002.19	2388971.00	1104696.50	1030402.69	2245207.75	705128.25	186087.83	5643862.00	374287.59	621437.62
GMP	524770.31	2656.52	142006.61	25852.16	4408.12	131183.62	220493.08	119234.85	75200.54	201485.36	117455.41	14099.98	870453.94	7775.46	83368.57
Xanthine	57646.93	3571.10	27945.09	10331.09	8042.01	22246.03	31709.59	21236.35	18374.08	34779.50	32602.62	13114.69	99331.50	7615.89	32829.09
Allantoate	43579.06	10698.51	25847.81	13343.43	20898.91	42227.39	56345.36	25757.73	23883.44	29617.71	48065.47	47207.09	79219.26	38057.14	58435.16
Nicotinate ribonucleotide	1064902.38	8643.29	1487124.00	23622.27	143184.05	1208542.50	1036300.56	87737.19	70710.28	84149.88	1317253.62	1008174.50	4131115.25	2204268.75	3389202.00
Maltotriose	139466.33	228727.00	142024.94	186620.61	154706.56	127688.23	136665.58	254502.80	214004.33	151114.70	160708.92	137164.27	158829.17	308211.72	108403.41
D-Rhamnose	164908.33	211966.02	250816.38	166357.44	422265.75	267357.97	178060.48	419121.78	130723.25	172242.64	185722.67	119869.25	132975.94	531284.56	265701.41
gamma-Glutamyl-gamma-aminobutyrate	25989.95	4794.58	44555.29	2177.32	6538.36	32836.53	26074.73	6334.47	7864.12	9092.86	36895.42	26721.46	51721.30	26881.29	48525.20
Ornithine	58053.31	6256.67	47056.05	18785.60	26934.36	38691.10	60178.39	31306.55	33320.40	33616.11	52962.06	45095.70	63410.52	32354.93	52463.71
Putrescine	27014.69	0.00	15037.53	7682.27	2888.16	8447.29	27589.07	19417.18	9758.03	32881.67	22174.36	7689.56	57691.50	3719.45	22253.92
Spermidine	837907.00	29305.14	531330.94	145378.14	33483.07	307774.12	1042313.81	238074.05	152727.12	314437.81	359446.91	248985.23	5391752.00	411252.59	624444.44
Spermine	69001.20	9144.18	72845.22	12257.80	6192.07	37358.15	102602.98	28692.46	10633.23	20306.17	73309.58	60947.89	1562338.62	163739.88	127462.46
CMP-N-acetylneuraminate	57876.07	0.00	36406.80	12396.58	4461.42	39429.34	56998.81	34661.03	18015.66	46466.62	22035.58	0.00	142881.52	5219.06	7022.78
Creatinine	2025851.12	637552.44	2495224.50	837497.00	591873.69	3845337.75	2282479.00	1545205.62	717455.81	624292.44	2260999.25	1306984.88	2159420.00	5468403.50	3201528.00
Pantothenate	155809.98	43653.71	154319.75	74662.90	47533.39	149461.22	143984.77	100303.01	73522.52	61808.18	133566.55	113401.38	474884.28	211560.19	233347.70
Taurine	698260.00	86168.79	591856.56	510481.00	423941.28	205605.61	477500.91	705209.56	987411.50	1650947.12	699662.25	239394.42	1285066.88	64250.39	643553.75
Anthranilate	59072.07	21596.65	90834.34	34772.64	32668.96	64714.69	89729.37	55519.29	35676.73	67795.85	71512.23	45132.64	127370.24	80812.05	60742.00
g-Oxalo-crotonate	175727.33	6286.01	88141.04	29140.73	21311.93	144691.23	192730.33	121305.52	63651.65	127830.05	72928.75	80081.88	319441.41	162193.38	91855.03
2-Aminomuconate	11370.79	1283.63	7970.62	3225.62	1238.69	1807.31	6592.30	5448.30	6549.22	7730.13	10420.46	4053.39	26436.18	1508.97	12070.95
L-Adrenaline	55943.98	87404.03	25403.20	13727.85	18245.16	26639.95	49558.34	16841.77	96479.75	19577.55	13092.31	11049.10	57293.20	5648.48	17152.16
Dopamine	38720.63	4528.18	22428.23	12262.36	3483.67	25812.52	30694.78	17016.92	7207.77	9226.43	23730.03	5330.95	27097.58	8555.92	15764.54
Ectoine	69899.27	10043.57	100879.31	15583.68	28366.98	102412.02	69494.95	17443.40	16869.01	21382.46	101581.53	93641.74	100650.73	83482.77	140213.70
N-Methylethanolamine phosphate	318942.03	319139.34	258776.89	329910.66	358776.91	326857.88	266444.91	270860.34	314485.22	315956.88	306815.66	260369.75	176928.02	234051.38	254152.27
Sphingosine	18718106.00	192887.12	10803748.00	1567245.38	480970.25	8372062.00	10372284.00	3534145.25	3041008.00	4736948.50	5778664.50	609148.19	17530862.00	1370969.12	7858080.00
Acetylcholine	785720.75	259805.92	492852.97	245786.45	214365.86	278414.91	936826.25	272093.75	227438.33	210902.08	294907.53	272352.09	1723674.88	245431.42	371179.75
Choline	13953261.00	2527051.25	12625785.00	5942474.50	3093314.00	7834682.00	11795252.00	11073961.00	7826524.50	10523440.00	10819733.00	7094032.50	51351924.00	9450607.00	16552815.00
L-Carnitine	16196324.00	1367586.50	9594304.00	2539736.00	1544312.00	6833413.50	11058037.00	3734648.00	3643221.00	5561823.50	6811794.50	1903991.00	31213062.00	7995354.50	13998411.00
acetyl-carnitine (acyl-C2)	43260812.00	718017.69	20645836.00	5913034.50	2350742.75	9185233.00	31482362.00	12787376.00	8080448.00	19734880.00	17486668.00	3638877.25	88684424.00	3770216.00	21351658.00
propionyl-carnitine (acyl-C3)	787604.19	153669.86	681131.75	330565.28	220233.58	579144.31	781096.81	494690.75	407082.34	523378.00	577319.50	410977.34	1651235.38	535113.00	829854.00
butanoyl-l-carnitine (acyl-C4)	80944.91	41565.21	74970.38	54970.57	24843.77	72379.04	88395.31	69163.23	51383.45	41058.77	72992.74	63794.96	215791.02	124814.84	129890.48
acyl-C4-OH	460102.34	27089.30	235453.50	80685.74	60318.95	82982.76	310073.84	141970.16	106261.66	202614.92	241523.42	75996.19	546279.19	70336.95	226389.70
acyl-C4-DC	594012.75	13613.85	249558.58	39322.52	17874.91	209864.27	456012.41	135839.45	66771.73	167466.02	111169.56	35533.14	728512.81	53306.70	78348.48
acyl-C5-OH	166312.09	12648.14	90059.22	38412.14	24123.43	75523.70	151447.70	53370.34	62245.70	108895.81	85477.70	44096.92	255383.50	34956.70	84582.27
O-tetradecanoyl-L-carnitine (acyl-C14)	328248.31	24810.01	274741.84	93169.52	27440.47	156771.39	558279.94	209249.62	116501.19	223567.00	202101.08	59256.70	1213035.00	97447.91	274344.41
Tetradecenoyl Carnitine (acyl-C14:1)	29430.32	4550.26	31508.62	20071.91	6032.07	25880.64	36978.45	23533.58	13831.42	20642.52	19597.01	5326.15	99956.82	22924.42	26738.66
L-Palmitoylcarnitine (acyl-C16)	24592998.00	249984.75	11063467.00	2892332.00	233895.39	10427521.00	28865608.00	11621381.00	4750211.50	8518235.00	4944704.50	481461.88	52190492.00	3522981.75	6491284.50
Hexadecenoyl-carnitine (acyl-C16:1)	177042.80	19567.68	125126.84	40799.44	20397.56	110556.81	261268.45	104765.30	49880.93	86495.97	53069.38	26937.95	618279.56	70235.58	94019.63
Octadecanoyl-L-carnitine (acyl-C18)	9505992.00	109050.23	4888307.50	597541.94	159648.45	4511230.00	9691028.00	4372362.50	2010366.00	3359721.25	1993630.00	243876.25	24019882.00	1355185.38	2369859.25
O-octadecenoyl-L-carnitine (acyl-C18:1)	6974621.50	105827.52	3173462.25	846452.56	137354.17	3319143.00	5860582.50	2782144.00	1301098.12	2134910.00	1237564.88	153434.67	14362056.00	1227150.12	1764029.38
acyl-C18:2 (Linoleoyl-CoA)	1148894.38	7796.10	538741.56	112171.98	33351.10	586376.56	1368808.38	405978.28	183667.95	354251.41	185495.38	34195.67	3076838.75	189429.33	263021.84
acyl-C20:4	617926.56	9172.89	307743.00	98938.23	24833.41	272638.75	488685.03	270985.38	145871.08	283734.75	214091.64	46770.68	1740945.62	97167.48	224086.83
Biliverdin	156460.84	124900.96	187439.30	85108.85	217913.80	135474.28	91361.16	65075.75	98807.37	101843.16	157931.00	71581.48	81339.72	130499.94	95792.37

metabolite_name	KEGGID	m/z	r.t.
L-alanine	C00041	90.0543	0.6600
L-arginine	C00062	175.1175	0.6360
L-asparagine	C00152	133.0625	2.1780
L-aspartate	C00049	134.0438	0.6640
L-glutamate	C00025	148.0593	0.6590
L-histidine	C00135	156.0756	0.6840
L-leucine/isoleucine	C00123	132.1010	0.8050
L-lysine	C00047	147.1117	0.6070
L-methionine	C00073	150.0572	0.7240
L-phenylalanine	C00079	166.0850	2.0480
L-serine	C00065	106.0492	0.6540
L-threonine	C00188	120.0647	0.6590
L-tryptophan	C00078	205.0956	1.7740
L-tyrosine	C00082	182.0797	0.7190
L-valine	C00183	118.0855	0.6750
AMP	C00020	348.069122	0.686
GMP	C00144	364.062531	0.747
Xanthine	C00385	153.038193	0.578
Allantoate	C00499	177.059631	0.626
Nicotinate ribonucleotide	C01185	337.059357	0.744
Maltotriose	C01835	505.177246	2.201
D-Rhamnose	C01684	165.074524	1.854
gamma-Glutamyl-gamma-aminobutyrate	C15767	233.111694	0.754
Ornithine	C01602	133.096176	0.615
Putrescine	C00134	89.106728	0.609
Spermidine	C00315	146.164078	0.586
Spermine	C00750	203.22142	0.591
CMP-N-acetylneuraminate	C00128	615.150818	0.7
Creatinine	C00791	114.06543	0.674
Pantothenate	C00864	220.116226	1.74
Taurine	C00245	126.021034	0.685
Anthranilate	C00108	138.05397	0.682
g-Oxalo-crotonate	C03453	159.026535	0.715
2-Aminomuconate	C02220	158.046616	0.582
L-Adrenaline	C00788	184.095062	0.709
Dopamine	C03758	154.085083	1.854
Ectoine	C06231	143.08046	0.772
N-Methylethanolamine phosphate	C01210	156.040924	0.621
Sphingosine	C00319	300.287384	2.017
Acetylcholine	C01996	146.11647	0.694
Choline	C00114	104.106285	0.654
L-Carnitine	C00318	162.111221	0.658
acetyl-carnitine (acyl-C2)	C02571	204.121445	0.707
propionyl-carnitine (acyl-C3)	C03017	218.137039	0.708
butanoyl-l-carnitine (acyl-C4)	C02862	232.152481	1.757
acyl-C4-OH	HMDB13127	248.147385	0.708
acyl-C4-DC	HMDB13133	262.126617	0.712
acyl-C5-OH	ac107	262.162933	0.705
O-tetradecanoyl-L-carnitine (acyl-C14)	HMDB05066	372.308594	2.023
Tetradecenoyl Carnitine (acyl-C14:1)	HMDB13329	370.292358	1.998
L-Palmitoylcarnitine (acyl-C16)	C02990	400.339081	2.079
Hexadecenoyl-carnitine (acyl-C16:1)	HMDB06317	398.3237	2.035
Octadecanoyl-L-carnitine (acyl-C18)	HMDB00848	428.370178	2.139
O-octadecenoyl-L-carnitine (acyl-C18:1)	HMDB06351	426.354645	2.086
acyl-C18:2 (Linoleoyl-CoA)	HMDB01064	424.338989	2.043
acyl-C20:4	ac125	448.338226	2.043
Biliverdin	C00500	583.244446	2.527