metabolite_name	HT1080_DMSO_01	HT1080_DMSO_02	HT1080_DMSO_03	HT1080_ML162_01	HT1080_ML162_02	HT1080_ML162_03	HT1080_ML210_01	HT1080_ML210_02	HT1080_ML210_03	HT1080_RSL3_01	HT1080_RSL3_02	HT1080_RSL3_03
alanine	101551.9	97807.15	103232.4	78917.62	85744.77	90654.81	113286.1	114503.8	119594.4	80702.52	86634.93	87881.44
arginine	94936.04	96383.15	92794.46	132622.4	127992.3	109805.5	107545.1	112496.3	116352.2	112874.1	132357.3	115729.6
aspartate	52178.59	54141.86	60268.87	74655.28	72813.83	76963.96	78907.95	74708.06	75020.94	57969.27	56438.78	61164.66
valine	809639.2	760725.2	781467.9	882378.4	921539.6	812134.8	813278.4	824712.8	868177.9	825705.6	932994.5	857564.2
Glucose	666613.1	660280.6	683906.8	791808.9	805293	732017	710907.2	715462.2	801161	731017.2	863660.2	763524.8
glutamate	967403.2	854600.5	838844.3	635458.8	544856.1	525247	713587.8	672064.3	606847.3	611834.3	546255.7	541195.2
glutamine	1654169	2001391	2311045	1458132	1688058	1822691	1806233	1885333	2128476	1372038	1627212	1855053
glutathione	19303.82	24635.57	29883.58	15068.09	15508.21	19411.54	25475.05	22068.37	19003.92	20193.26	15984.28	19175.43
glycine	89332.6	82858.04	90238.85	63316.29	68282.87	59567.24	75291.34	75085.24	80861.66	60361.93	69885.16	66789.2
histidine	94736.29	114969.7	130209.1	108791.2	125013.2	113392.1	123607.8	129195.1	150443.6	92060.77	131388.9	132900.8
isoleucine	1376633	1439873	1489161	1543555	1772399	1436135	1468195	1498275	1785272	1420464	1853383	1509861
leucine	2064003	1976074	2087769	2191078	2241593	2004691	2027068	2115165	2254332	2053952	2513751	2145853
lysine	161918	169353.7	177281.5	227189.1	232995.3	205409.5	189375.4	204237.1	223788.8	195278.4	235075.5	215910.9
methionine	94855.73	94607.15	103346.7	94532.88	101688.9	92447.21	96885.04	104997.3	115198.8	87474.79	104949	98759.55
phenylalanine	1089198	1018819	1083265	1156538	1198397	1068988	1096370	1128335	1252671	1050801	1247629	1156215
proline	17408.55	22775.88	22381.48	14828.8	12604.65	15489.33	26748.05	24471.38	23461.48	17913.94	17478.35	23370.42
serine	210768.4	177742	168468.5	135593.3	111803.8	96815.19	152248	133635.4	115592.1	135994.1	118238.9	104438.7
threonine	979744.9	941010	997598.5	556799.9	547907.8	492506.6	776963.2	768381.2	831801.5	522066	641436.6	557558.5
tryptophan	267201.5	260168.2	275271.2	282037	295680.1	254781.7	265732.9	285808.9	299895.8	264185	315798.8	284527.3
tyrosine	670291.3	627341.8	661427.6	707496	718016	648223	679079.2	665386.6	728373.2	657806.2	737360.6	686001.2

metabolite_name	m/z	retention time (min)	Pubchem ID	Formula	SMILES
alanine	88.03951	14.3	5950	C3H7NO2	C[C@@H](C(=O)O)N
arginine	173.1037	18.5	6322	C6H14N4O2	C(C[C@@H](C(=O)O)N)CN=C(N)N
aspartate	132.0297	15.5	5960	C4H7NO4	C([C@@H](C(=O)O)N)C(=O)O
valine	116.0708	11.9	6287	C5H11NO2	CC(C)[C@@H](C(=O)O)N
Glucose	179.056	12.2	5793	C6H12O6	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O
glutamate	146.0452	15.3	33032	C5H9NO4	C(CC(=O)O)[C@@H](C(=O)O)N
glutamine	145.0609	15.0	5961	C5H10N2O3	C(CC(=O)N)[C@@H](C(=O)O)N
glutathione	306.0767	15.4	124886	C10H17N3O6S	C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
glycine	74.0238	14.8	750	C2H5NO2	C(C(=O)O)N
histidine	154.0615	15.3	6274	C6H9N3O2	C1=C(NC=N1)C[C@@H](C(=O)O)N
leucine	130.0866	9.7	6106	C6H13NO2	CC(C)C[C@@H](C(=O)O)N
isoleucine	130.0866	10.3	6306	C6H13NO2	CC[C@H](C)[C@@H](C(=O)O)N
lysine	145.0974	18.5	5962	C6H14N2O2	C(CCN)C[C@@H](C(=O)O)N
methionine	148.0432	11.0	6137	C5H11NO2S	CSCC[C@@H](C(=O)O)N
phenylalanine	164.0711	9.5	6140	C9H11NO2	C1=CC=C(C=C1)C[C@@H](C(=O)O)N
proline	114.0553	12.4	145742	C5H9NO2	C1C[C@H](NC1)C(=O)O
serine	104.0349	15.3	5951	C3H7NO3	C([C@@H](C(=O)O)N)O
threonine	118.0501	14.5	6288	C4H9NO3	C[C@H]([C@@H](C(=O)O)N)O
tryptophan	203.082	9.7	6305	C11H12N2O2	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
tyrosine	180.0661	12.2	6057	C9H11NO3	C1=CC(=CC=C1C[C@@H](C(=O)O)N)O