metabolite_name	A1	A2	A3	A4	A5	A6	A7	A8	A9	A10	A11	A12	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	D1	D2	D3	D4	D5	D6	D7	D8	D9	D10	D11	D12	E1	E2	E3	E4	E5	E6	E7	E8	E9	E10	E11	E12
CDCA	3902.76	1206.36	4654.63	5972.36	820.38	3330.86	2190.24	4045.24	1045.91	1798.07	919.14	2320.07	4114.67	2599.28	2468.78	2945.9	3585.51	1827.72	205520.41	192967.44	123240.65	59535.46	101490.74	110524.39	1479.09	2784.42	2979	2751.84	5841.11	2349.94	50801.76	43454.63	22399.92	21098.18	17181.09	123812.21	1149.39	1386.2	2185.57	2827.53	1065.78	3563.58	39278.75	69298.87	54152.22	20453.39	51254.95	76470.31
CA	19251.7	7325.35	37734.95	57439.8	13165.81	38413.55	25169.36	62038.65	13017.4	27688.13	15751.47	19747.94	17377.89	24847.69	30081.17	103108.39	30010.29	24441.12	1445268.55	617386.28	950835.18	687211.45	964191.45	710567.81	11299.01	66350.57	48986.84	21415.65	96721.36	269118.4	545032.43	431778.36	398271.61	357633.85	227086.52	1059125.1	5898.7	13806.18	17950.07	15214.37	12409.56	46519.76	412265.17	655071.37	458453.19	331442.6	514027.76	661410.42
DCA	184371.83	123861.04	76727.93	177929.55	137157.25	128618.12	91251.43	167090.2	43988.74	61018.2	49569.73	110306.44	162532.14	61964.83	176859.64	154649.42	128966.72	117474.72	31416.39	399458.46	55158.69	864.17	3167.32	8308.26	95823.95	215827.15	82176.72	116892.76	220882.23	49926.27	2648.91	869	1424.12	1738.15	787.91	1849.32	89302.02	119430.94	164476.95	78444.81	71872.41	113932.54	1308.18	3217.83	1639.26	961.33	1165.69	1391.74
GCDCA	319.31	440.63	174.78	283.59	166.12	290.04	214.96	281.13	232.76	201.59	136.46	246.36	462.95	322.45	1228.03	1407.45	335.99	322.92	1066.83	593.2	553.78	594.24	188.79	228.2	382.75	422.57	404.09	551.26	493.56	766.62	2577.02	1434.32	742.36	651.86	896.59	1348.01	853.74	490.96	1275.4	886.96	1049.36	1230.68	965.51	772.4	1037.88	700.45	1084.26	1173.63
GCA	719.23	2367.71	786.91	606.27	515.21	548.2	655.06	680.94	643.97	623.68	577.8	644.08	603.97	1385.43	436.29	460.48	579.67	517.21	3742.62	943.55	1398.82	2980.17	567.51	808.02	755.75	749.93	950.26	615.16	607.69	561.03	11572.94	5018.07	5219.82	2195.8	3279.98	5297.11	845.31	911.66	793.58	612.44	572.26	533.11	2659.47	2643.37	4431.81	2596.09	3319.89	4912.39
GDCA	679.67	1230.17	573.19	688.48	545.33	733.63	664.41	644.07	441.89	597.37	212.92	751.68	1780.96	1175.47	1515.42	1854.72	920.29	814.63	743.68	777.47	725.96	517.74	399.64	539.38	1092	5979.78	1184.75	1081.32	2715.47	883.58	800.51	755.51	685.7	845.32	880.32	939.23	1713.37	2259.97	1188.65	982.58	665.13	2652.67	1154.07	1216	1056.99	803.06	1289.74	1070.57
GHDCA	468.89	392.98	351.85	533.05	274.84	302.84	322.9	447.12	384.32	288.47	200.6	367.71	796.7	934.24	1054.21	1020.47	614.28	784.81	1019.75	777.27	400.89	668.34	454.58	328.83	897.69	1515.69	921.19	813.81	949.1	799.17	729.6	712.15	681.41	961.62	733.47	889.46	1467.12	817.98	587.62	1124.6	596.32	1540.69	799.84	1016.76	962.08	725.08	978.12	731.38
GLCA	363.48	1009.17	287.1	375.98	335.41	295.98	338.38	353.06	245.65	325.76	346.29	452.18	800.76	767.65	1018.85	885.23	679.24	520.25	447.51	321.52	552.42	180.26	179.04	231.07	765.69	1867.99	813.39	537.42	981.22	703.43	218.29	248.6	217.34	332.87	197.19	349.97	1178.32	1104.83	1082.32	931.2	1192.89	1266.33	468.17	629.22	597.28	535.72	701.27	347.46
HDCA	4098.77	6915.62	1642.47	4110.34	4273.52	6903.17	1679.91	4963.01	757.95	1151.32	1304.44	4288.53	10862.64	7031.3	2527.28	2389.09	2242.81	1529.12	14574.91	24613.04	40112.16	1123.13	22972.37	30425.24	8716.42	19726.08	8244.58	2216.85	6704.49	1900.17	1111.74	769.45	484.18	882.5	440.35	2808.37	13222.39	7672.09	7159.45	2848.87	1157.46	6526.35	1035.17	1361.05	1340.52	1051.44	1857.36	2304.47
LCA	2359.53	2603.92	1271.27	1509.68	8331.7	3482.84	2411.02	5490.68	1020.37	661.97	1723.32	2870.52	5015.78	2778.37	2004.06	4847.49	2852.89	1087.07	1509.48	13551.52	3142.6	1164.13	799.89	1205.58	1792.91	7469	1592.09	1726.81	2137.72	1626.78	1916.61	1485.61	658.43	1057.15	801.75	693	5960.37	8226.77	7837.64	6039.86	5732.36	2737.9	421.64	703.9	1005.02	762.27	361.24	1116.18
TCDCA	12045.23	9576.18	24412.65	11723.35	12072.82	17918.4	14391.55	16162.54	11788.87	19746.01	16558.72	15799.29	7529	3205.91	2089.42	2811.76	2873.06	2928.68	85110.86	23083.4	76928.33	173183.05	37141.51	79030.78	2592.87	2240.63	2609.43	2618.7	2466.69	2949.52	565458.88	677494.85	625138.09	515190.84	641354.33	461595.13	3370.72	3601.58	3505.96	3599.19	3213.12	2840.88	697709.74	521787.68	588614.43	425501.29	614675.2	971008.88
TCA	32988.49	9904.58	50105.41	50583.54	17441.64	29114.85	38737.78	40600.21	52322.52	60014.84	62884.42	44103.44	13267.28	4000.06	5422.53	8054.89	7401.89	7001.85	98951.43	5821.54	40364.26	683476.59	79505.31	43394.62	4032.43	4876.38	4732.89	6239.98	7477.86	5511.55	1842018.73	2120569.64	3820951.77	1971114.64	2947356.81	1534701.97	7628.51	8918.09	7238.16	12019.48	7645.19	6450.64	2454853.59	1700704.91	1728977.52	1770636.98	2467297.67	3554161.29
TDCA	25683.96	20248.79	31143.97	21790.45	26387.64	30169.68	25239.59	30700.01	18752.39	21735.47	21361.31	22841.66	23904.68	11256.09	67103.7	76494.6	14223.93	11133.82	10805.33	32089.66	10373.42	10318.79	8463.95	7150.82	11554.59	74634.15	20155.18	36101.37	47515.22	11331.92	12622.3	13081.47	10739.02	12363.2	11430.34	11133.91	12377.91	14516.24	12230.98	12381.59	9141.04	51919.13	12608.53	12833.7	12038.95	11554.2	12717.24	12402.78
THDCA	5574.33	1382.99	8832.35	9165.22	3190.75	5654.25	3416.13	4044.25	5874.34	10878.08	9942.71	3208.94	3914.75	1873.11	6545.75	10651.16	1442.71	2230.52	3114.51	707.86	655.91	676.21	629.92	992.83	2073.05	6071.26	4647.02	5768.02	2992.14	1738.13	880.01	762.88	886.47	973.99	668.36	682.08	2809.5	2996.62	1219.02	5851.13	2085.87	11580.16	603.94	1301.02	626.84	794.16	3132.11	843.5
TUDCA	7722.03	7309.06	11306.73	12383.3	8387.13	15682.04	18331.49	11209.19	6135.96	12166.67	15724.42	8070.42	3116.3	1312.71	2063.88	2972.12	2306.19	2263.7	100029.46	6936.36	133500.79	47359.94	74712.09	60225.96	1682.87	2132.2	2241.43	2980.47	2553.33	1866.51	125844.06	149462.63	147733.3	90232.66	121081.95	108308.9	3074.65	3671.63	2676.7	3936.61	2942.87	3212.34	119957.5	116922.32	110054.9	95930.72	113539.15	245210.86
UDCA	6233.51	18420.64	4457.01	5798.48	14262.66	17034.99	3837.33	9763	1828.06	3219.11	4755.59	8919.96	36080.47	12345.93	28351.94	37528.4	15330.97	12398.18	763.38	874.85	1150.34	530.97	658.3	863.53	17746.2	53094.93	20155.42	21082.22	22538.43	12341.29	285.56	751.13	345.45	501.56	343.42	511.08	39195.96	20757.88	15890.12	34848.45	14063.75	42597.72	640.13	587.09	495.16	424.58	646.91	387.24

metabolite_name	Common name	Formula	Exact mass	[M-H]-
CDCA	Chenodeoxycholic acid	C₂₄H₄₀O₄	392.2927	391.2848
CA	Cholic acid	C₂₄H₄₀O₅	408.2876	407.2797
DCA	Deoxycholic acid	C₂₄H₄₀O₄	392.2927	391.2848
GCDCA	Glycochenodeoxycholic acid	C26H₄₃NO₅	449.3141	448.3063
GCA	Glycocholic acid	C₂₆H₄₃NO₆	465.309	464.3012
GDCA	Glycodeoxycholic acid	C₂₆H₄₃NO₅	449.3141	448.3063
GHDCA	Glycohyodeoxycholic acid	C₂₆H₄₃NO₅	449.3141	448.3063
GLCA	Glycolithocholic acid	C₂₆H₄₃NO₄	433.3192	432.3114
HDCA	Hyodeoxycholic acid	C₂₄H₄₀O₄	392.2927	391.2848
LCA	Lithocholic acid	C₂₄H₄₀O₃	376.2977	375.2899
TCDCA	Taurocholic acid	C₂₆H₄₅NO₇S	515.2917	514.2838
TCA	Taurodeoxycholic acid	C₂₆H₄₅NO₆S	499.2968	498.2889
TDCA	Taurohyodeoxycholic acid	C₂₆H₄₅NO₆S	499.2968	498.2889
THDCA	Taurolithocholic acid	C₂₆H₄₅NO₅S	483.3018	482.294
TUDCA	Tauroursodeoxycholic acid	C₂₆H₄₅NO₆S	499.2968	498.2889
UDCA	Ursodeoxycholic acid	C₂₄H₄₀O₄	392.2927	391.2848