Metabolite_name	RefMet_name	posi-10	posi-12	posi-14	posi-18	posi-2	posi-20	posi-22	posi-24	posi-26	posi-28	posi-30	posi-32	posi-34	posi-36	posi-38	posi-4	posi-40	posi-42	posi-6	posi-8	posi-1	posi-11	posi-13	posi-15	posi-17	posi-19	posi-21	posi-23	posi-25	posi-27	posi-29	posi-3	posi-31	posi-33	posi-35	posi-37	posi-39	posi-41	posi-5	posi-7	posi-9
Factors	-	Temperature:4°C	Temperature:4°C	Temperature:4°C	Temperature:4°C	Temperature:4°C	Temperature:4°C	Temperature:4°C	Temperature:4°C	Temperature:4°C	Temperature:4°C	Temperature:4°C	Temperature:4°C	Temperature:4°C	Temperature:4°C	Temperature:4°C	Temperature:4°C	Temperature:4°C	Temperature:4°C	Temperature:4°C	Temperature:4°C	Temperature:RT	Temperature:RT	Temperature:RT	Temperature:RT	Temperature:RT	Temperature:RT	Temperature:RT	Temperature:RT	Temperature:RT	Temperature:RT	Temperature:RT	Temperature:RT	Temperature:RT	Temperature:RT	Temperature:RT	Temperature:RT	Temperature:RT	Temperature:RT	Temperature:RT	Temperature:RT	Temperature:RT
5-Methylcytosine	5-Methylcytosine	8153.8810	9424.7340	18249.9600	9121.6490	4586.3660	13235.4900	11604.2800	17130.7100	26377.4300	17433.6600	14960.6800	16108.7900	30498.6200	16639.0600	10182.2700	8143.1070	11591.8800	16314.5900	7109.1210	11532.2000	5040.1140	9822.3670	7335.3520	8755.5520	11635	12002.3900	8098.9530	11673.5500	9447.1570	6709.1190	16731.4500	6003.4920	12178.8100	21930.4800	6624.6290	19820.2600	22978.5900	21730.8900	6042.5960	6269.2520	5873.0740
citrulline	Citrulline	938178.5000	961428.5000	1439163	668477.2000	1292190	2194587	885929.8000	1346811	792469.9000	834915.9000	669706.7000	803973.3000	787168.5000	1045119	728846.8000	730580	805645.8000	770347.2000	810504.1000	1051861	1083392	1899788	1148773	885784.8000	1171233	1013159	973679.2000	1121336	1374415	1052519	1018100	1237965	886256.8000	779695.2000	908956.6000	886148.3000	768555.7000	863387.7000	1671460	1163984	1520512
Cysteine-glutathione disulphide		58933.0900	25362.1000	119509.7000	42652.6800	31762.6800	34328.2700	41118.5800	79400.6000	61002.1100	58736.1400	54784.3000	81237.0700	83257.3500	103552.2000	84574.8200	46127.0100	94867.9000	72165.4400	60717.3800	29279.5500	41225.6900	93063.1500	81751.0900	43954.3600	55300.2900	58472	59264.5800	41347.8100	45939.3100	97912.3000	82523.4800	32857.2500	97804.1600	43971.7800	65795.5400	87100.3100	51633.6400	66784.1500	47434.2300	79055.8800	71612.3400
gamma-Butyrobetaine	3-Dehydroxycarnitine	479775.5000	903086	892151.9000	500689.4000	485797.8000	711343	463831.4000	655231.7000	555596.9000	643916.6000	477682.7000	643549	629657.3000	647113.3000	777510.7000	358097.8000	820547.5000	478470.5000	431078.7000	494167.4000	798795.6000	1122424	1030860	937495.8000	946321	990432.1000	574229.4000	1403318	1257854	1064066	1042355	722615.6000	1077668	1239034	1100372	458084.3000	432683.4000	485604.5000	617128.6000	757807.7000	958536.2000
Hyodeoxycholic acid	Hyodeoxycholic acid	60403.7900	96049.6600	80197.4400	104283.1000	85991.7700	121843.7000	110085.8000	79638.0900	144825.2000	76761.6500	140359.5000	152731.3000	87726.5700	80212.6900	113371.3000	98264.9500	53478.5000	105167.8000	98461.7800	79464.3900	113609.9000	83962.0900	78352.4100	81173.0400	154844	266734.2000	118521.9000	100956.5000	125852	67308.1300	167684.5000	116743.1000	78312.2000	86617.8200	118986.7000	78922.7600	82747.5500	76235.5500	63643.7500	59221.1400	151088.9000
Imidazoleacetic acid	Imidazoleacetic acid	50599.2900	47040.2100	49185.5600	44978.5000	30578.6600	54274.5000	43552.6400	46422.3900	53989.9300	54692.2700	54889.7600	64204.2400	67502.2100	61884.3800	55808.3800	30844.4500	50589.6600	43199.7300	40390.6700	50344.7200	33108.6400	39480.6300	58747.9000	56161.8900	48780.3100	60798.3200	42455.8900	47462.0300	49296.6300	50758.0500	56225.6800	34587.1200	56628.1100	49331.4200	54570.0700	58153.4800	49548.2200	59937.8800	47905.3900	48577.0800	40259.2500
N-Acetylcarnitine		85300000	108000000	102000000	92800000		89500000	67500000	75700000	85600000	73800000	98800000		97500000	89500000	104000000	68900000	95400000	85000000	74200000	92700000		86500000	87900000	96900000	113000000	120000000	119000000	142000000	78600000	93700000	89800000		127000000		88600000	91900000	90600000	112000000	72700000	75700000	93000000
N-acetyl-L-glutamine	N-Acetylglutamine	8626.6980	9428.5050	14184.3500	9834.2810	3435.8140	12802.3400	6214.9940	11452.3800	8118.9380	5710.6130	9636.2820	14811.4500	11635.3500	15490.4400	12324.2300	10152.7500	8770.4270	10270.0900	13783.3500	24658.1800	1301.9510	12739.7300	6135.7170	8207.4330	5199.0720	4678.9220	10402.0600		810.7065	3038.4340	7541.1990	1906.2010	8506.7080	8251.4950	8108.9640	9926.6100	10753.7200	9158.2370	2752.6320	10235.0400	9842.7410
N^-Methylnicotinamide		108055.8000	36316.1900	95238.3400	66425.1500	107837.5000	100249.5000	82820.6600	154463.5000	85306.0600	83286.5700	76266.0300	91188.3100	42194.0900	49995.3900	59232.5000	91747.6000	54501.1400	51883.6400	64708.0800	121044.2000	66960.5700	76346.9100	97192.7900	75275.7000	68954.1600	81416.6200	68931.2700	115940.6000	90546.3100	96203.5700	87138.0500	95032.6200	63277.8000	21437.2400	83979.7900	107413.8000	63017.8800	114131.3000	149952.9000	101077.6000	43972.8100
ornithine	Ornithine	39764.2400	20348.1000	38310.6700	26638.4200	45167.8000	96456.0500	16527.8700	35304.6900	20037.8700	34746.8200	22498.3900	41527.4500	21148.6600	19687	38849.6700	35450.7800	46202.0500	19777.7300	20552.2400	66421.1300	24164.2500	69352.6500	34027.6000	33741.5400	16364.6300	35474.2700	30904.6300	30690.1400	56353.5400	21438.1300	21636.5400	43165.8600	21582.2900	31490.3800	28304.6700	23599.2900	28059.3500	39067.0700	78674.5700	44319.0200	18681.4700
Pipecolate	Pipecolic acid	91307.4500	77716.3900	135428.5000	87882.0400	47832.2100	85790.5600	69166.4200	81835.9100	95166.3700	92973.0600	94328.7900	57053.0800	97246.3000	94291.7800	133718	51748.8600	137013.3000	58456.6400	71745.6200	93780.3700	137075.2000	161372.1000	163609.2000	151394.5000	184770.6000	141811.2000	107748.6000	105476.6000	210613.7000	165688.7000	170568.3000	135203.7000	165190.8000	116675.5000	133109.6000	75818.0200	74624.5900	76614.3800	171454.4000	146641.1000	150650.5000
Pyridoxal	Pyridoxal	24744.1100	27694.0900	24424.3900	18693.1600	20521.3800	35179.4700	16685.0400	34614.5500	22434.8100	28168.1800	22019.3600	30055.9100	27348.5900	30025.9800	23570.6600	18242.1700	26030.5600	25390.7200	26510.0800	24622.9700	20966.3700	19957.5400	23994.1500	16440.8800	22315.8500	26734.6300	25614.5200	18529.7500	22272.4300	18150.2000	31618.7900	26338.9700	22845.1500	22213.0100	23418.4600	27594.0100	21088.6200	23195.3800	21256.1800	13168.7700	21265.4800
threonine	Threonine	37083.7800	21545.2400	46939.6800	36759.9800	33064.1600	84259.4000	23242.4100	33071.1400	36490.0100	30675.3300	37661.7500	35206.4900	29100.5000	26170.0500	33298.0400	36070.4100	53754.2400	17235.8500	29301.8800	32169.3400	52866.5700	51842.3000	61504.0900	50334.3900	59440.7800	55140.4100	60890.6700	39257.2800	72189.3000	57838.3500	46632.8000	65588.9000	55023.1800	63170.1700	40355.1600	32850.2100	34469.5600	28419.6100	79037.6000	58151.6700	48452.2300
thymine	Thymine	185552.8000	192898.9000	151671.9000	245771.6000	229406.1000	228674.4000	260625.5000	250297.8000	404472.5000	191813.8000	255471	330992.6000	369836.4000	295128.9000	263295.8000	203645.8000	232563.4000	243133	232668.7000	286674.4000	237568.3000	188779.7000	212167.5000	220482.4000	178196.2000	291620.7000	189185.3000	222244.3000	125871.6000	211756	290212.2000	183159.1000	315820.1000	338171	215768.6000	291391.4000	291685.6000	281125.8000	179366.6000	158127.5000	203433.9000
Tryptamine	Tryptamine	37681.1100	47666.5400	52387.3900	40523.9200	38186.7000	43027.6300	45954.3900	56993.6900	47543.5400	51863.2200	58386.8100	48334.4700	36240.8200	50126.3600	62366.5100	37381.5200	49473.8200	39478.3400	44587.0700	32515.0300	35382.3000	37588.0400	47897.3300	41760.3800	46747.9900	55250.0400	44852.2600	59988.0900	50574.6800	44937.2500	37954.4100	45573.0500	47660.2000	34151.8100	39039.2100	53925.8800	52065.5000	57320.1400	51173.9400	47148.8300	39998.1900
tryptophan	Tryptophan	77133.6500	37263.9000	93719.6600	68457.7100	38275.1000	50293.0200	15425.8400	32372.9700	22959.6700	75583.2200	37061.8800	67435.2900	65935.0700	23604.0400	42792.2000	37159.1800	42516.5500	24421.4800	69386.4800	76646.9100	69079.4800	82795.4500	150185.6000	83512.3400	78118.5900	88134.6000	41102.4000	20261.1800	50867.2900	56191.1900	85756.6500	175615.5000	49982.1400	85332.3700	69119.2600	34403.9300	26789.8600	54664.6600	169426.1000	63820.1400	89224.3000