metabolite_name	MXP500L-0-5711_1036867631_66_0_1_1_00_1036867045_2_R22V2	MXP500L-0-5711_1036867631_71_0_1_1_00_1036867050_3_R22V3	MXP500L-0-5711_1036867631_42_0_1_1_00_1036867079_5_R24V2	MXP500L-0-5711_1036867631_89_0_1_1_00_1036867083_6_R24V3	MXP500L-0-5711_1036867631_94_0_1_1_00_1036867109_8_R26V2	MXP500L-0-5711_1036867631_40_0_1_1_00_1036867113_9_R26V3	MXP500L-0-5711_1036867631_72_0_1_1_00_1036866380_11_R28V2	MXP500L-0-5711_1036867631_10_0_1_1_00_1036866394_12_R28V3	MXP500L-0-5711_1036867631_46_0_1_1_00_1036866405_13_R29V2	MXP500L-0-5711_1036867631_60_0_1_1_00_1036866410_14_R29V3	MXP500L-0-5711_1036867631_52_0_1_1_00_1036866424_15_R30V2	MXP500L-0-5711_1036867631_19_0_1_1_00_1036866439_16_R30V3	MXP500L-0-5711_1036867631_82_0_1_1_00_1036866477_20_R22V2	MXP500L-0-5711_1036867631_30_0_1_1_00_1036866481_21_R22V3	MXP500L-0-5711_1036867631_48_0_1_1_00_1036866507_23_R24V2	MXP500L-0-5711_1036867631_58_0_1_1_00_1036866511_24_R24V3	MXP500L-0-5711_1036867631_95_0_1_1_00_1036866531_26_R26V2	MXP500L-0-5711_1036867631_06_0_1_1_00_1036866545_27_R26V3	MXP500L-0-5711_1036867631_93_0_1_1_00_1036866564_29_R28V2	MXP500L-0-5711_1036867631_45_0_1_1_00_1036865818_30_R28V3	MXP500L-0-5711_1036867631_24_0_1_1_00_1036865822_31_R29V2	MXP500L-0-5711_1036867631_33_0_1_1_00_1036865837_32_R29V3	MXP500L-0-5711_1036867631_05_0_1_1_00_1036865841_33_R30V2	MXP500L-0-5711_1036867631_17_0_1_1_00_1036865856_34_R30V3	MXP500L-0-5711_1036867631_66_0_1_1_00_1036867045_2_D1	MXP500L-0-5711_1036867631_42_0_1_1_00_1036867079_5_D2	MXP500L-0-5711_1036867631_67_0_1_1_00_1036867128_10_D3	MXP500L-0-5711_1036867631_72_0_1_1_00_1036866380_11_D4	MXP500L-0-5711_1036867631_46_0_1_1_00_1036866405_13_D5	MXP500L-0-5711_1036867631_52_0_1_1_00_1036866424_15_D6	MXP500L-0-5711_1036867631_82_0_1_1_00_1036866477_20_D1	MXP500L-0-5711_1036867631_48_0_1_1_00_1036866507_23_D2	MXP500L-0-5711_1036867631_07_0_1_1_00_1036866550_28_D3	MXP500L-0-5711_1036867631_93_0_1_1_00_1036866564_29_D4	MXP500L-0-5711_1036867631_24_0_1_1_00_1036865822_31_D5	MXP500L-0-5711_1036867631_05_0_1_1_00_1036865841_33_D6
TMAO	1.44	1.61	2.2	2.68	2.07	3.2	1.28	1.72	1.56	1.26	1.4	2.37	1.65	2.1	2.53	3.03	2.4	4.14	1.53	2.07	1.32	1.39	1.84	2.14	1.44	2.2	7.54	1.28	1.56	1.4	1.65	2.53	8.37	1.53	1.32	1.84
Ala	393	346	363	322	320	377	281	286	351	438	327	462	414	424	454	374	400	494	383	362	326	436	410	431	393	363	433	281	351	327	414	454	549	383	326	410
Arg	87.2	80.7	84.4	80.9	79.6	90.8	73.8	86.2	102	90.6	68.7	93.4	115	121	111	105	95.4	118	107	108	90.9	95.7	95.2	93.5	87.2	84.4	103	73.8	102	68.7	115	111	122	107	90.9	95.2
Asn	37.8	40.1	59	63.9	48.7	52.9	47.9	51.4	73.9	65.9	39.2	57.7	39.3	50.2	71.7	69.1	57.2	69.4	62.4	59.3	68.6	70.1	49.8	51.8	37.8	59	50.8	47.9	73.9	39.2	39.3	71.7	61.5	62.4	68.6	49.8
Asp	6.82	29.5	2.53	12.3	10.9	9.64	2.72	4.19	4.25	21.6	2.27	12.8	8.44	11	7.53	6.14	8.77	12	9.25	9.32	9.87	8.92	9.62	10	6.82	2.53	3.19	2.72	4.25	2.27	8.44	7.53	10.3	9.25	9.87	9.62
Cys	84.6	95.1	77.5	63.3	78.4	68.7	76	75.7	101	92.8	93.9	95.2	114	108	103	90.2	114	102	106	103	98.4	79.2	97.2	85.4	84.6	77.5	84.5	76	101	93.9	114	103	114	106	98.4	97.2
Gln	632	488	589	653	573	672	565	650	709	620	481	572	651	590	679	703	677	853	720	757	627	605	548	511	632	589	702	565	709	481	651	679	818	720	627	548
Glu	36.3	69.7	22.7	52.6	91.7	88.4	20.3	34.2	45.1	73	17.6	66	28.5	41.1	24.4	17	41.8	43.2	24.8	39.5	34.2	22.1	24.3	24.3	36.3	22.7	30.9	20.3	45.1	17.6	28.5	24.4	36.4	24.8	34.2	24.3
Gly	179	165	209	211	265	275	275	265	361	313	258	286	189	195	245	233	311	353	361	316	331	312	311	263	179	209	262	275	361	258	189	245	311	361	331	311
His	80.9	76.1	88.2	90.1	84.1	85.5	75.8	86.7	102	77.4	84.7	102	84.9	86.6	102	98	101	110	99.6	104	95.5	76.6	99.3	92.9	80.9	88.2	80	75.8	102	84.7	84.9	102	93.9	99.6	95.5	99.3
Ile	63.2	67.3	107	97.8	67.3	69.8	57.8	69.9	105	64	64.7	102	62.2	76	124	105	75.8	83.9	73.6	79.6	91.5	61.5	69.4	93.8	63.2	107	62.3	57.8	105	64.7	62.2	124	71.4	73.6	91.5	69.4
Leu	92.5	105	149	165	124	128	110	121	188	101	125	194	93.4	124	173	178	147	156	145	140	157	95.2	136	172	92.5	149	97.2	110	188	125	93.4	173	115	145	157	136
Lys	131	143	133	124	130	162	132	136	209	146	142	227	139	175	177	144	160	219	170	167	174	139	180	229	131	133	102	132	209	142	139	177	126	170	174	180
Met	21.2	14.8	27.2	29.8	22.8	31.2	26.4	25.9	36.1	24.8	25.2	39.3	20.2	15.9	30.2	31.3	25.3	36.9	31.6	28.6	32.1	23	26.8	34.9	21.2	27.2	21.3	26.4	36.1	25.2	20.2	30.2	23.8	31.6	32.1	26.8
Phe	57	51.2	71.5	83.3	48.5	55.4	48.2	50.1	71.1	55.9	66.6	80.3	58.3	64.5	82.9	87.2	55.1	66.9	64	61.9	65.4	55.2	72.9	76.5	57	71.5	51.6	48.2	71.1	66.6	58.3	82.9	63.6	64	65.4	72.9
Pro	171	198	119	151	162	207	163	223	270	200	118	223	177	238	140	165	187	260	204	257	238	197	137	198	171	119	173	163	270	118	177	140	205	204	238	137
Ser	75.8	79.5	90.7	112	108	122	120	136	168	122	119	172	84.5	87.8	121	129	132	162	165	174	158	128	154	163	75.8	90.7	85.7	120	168	119	84.5	121	114	165	158	154
Thr	119	114	94.4	82.5	111	145	114	139	204	171	92.3	147	124	137	114	93.3	133	185	153	168	185	171	110	135	119	94.4	101	114	204	92.3	124	114	123	153	185	110
Trp	60	49.8	81.8	72.9	64	62.5	56.9	66.9	57.5	39.6	55.2	75.3	63.8	64.2	94.5	83.8	86.6	76.4	74.4	82.3	56.1	42.2	64.8	70	60	81.8	54.8	56.9	57.5	55.2	63.8	94.5	63.2	74.4	56.1	64.8
Tyr	56.4	57.1	50.1	70.2	45.4	55.8	64.3	53.8	62.8	46	53.9	88.9	56.7	65.6	57.4	73	52.9	68.6	81.3	62.2	56.9	44.4	60.3	80.7	56.4	50.1	51.4	64.3	62.8	53.9	56.7	57.4	58.8	81.3	56.9	60.3
Val	175	217	209	191	187	204	174	198	261	159	215	269	176	248	226	212	210	236	213	221	216	152	227	233	175	209	162	174	261	215	176	226	183	213	216	227
1-Met-His	2.82	2.04	5.14	2.61	3.3	2.73	2.67	2.73	6.17	4.4	4.22	4.59	2.8	2.47	6.07	2.97	3.82	3.41	3.48	3.44	5.55	4.26	5.17	4.12	2.82	5.14	3.71	2.67	6.17	4.22	2.8	6.07	4.42	3.48	5.55	5.17
3-Met-His	0.267	0.227	24.2	0.265	0.51	1.35	1.61	0.922	4.98	3.31	7.5	8.53	0.27	0.254	26.7	0.287	0.555	1.48	1.99	1.11	4.22	3.07	8.61	7.93	0.267	24.2	0.358	1.61	4.98	7.5	0.27	26.7	0.385	1.99	4.22	8.61
AABA	10.7	9.31	9.13	9.12	11.9	9.21	12.1	14.8	16.2	12.3	13.2	16.3	10.7	10.1	10.9	9.17	13.4	10.3	15	16	13.1	11	15.3	14.6	10.7	9.13	7.26	12.1	16.2	13.2	10.7	10.9	8.29	15	13.1	15.3
ADMA	0.497	0.512	0.366	0.401	0.517	0.513	0.421	0.457	0.447	0.424	0.509	0.574	0.516	0.548	0.433	0.432	0.568	0.61	0.512	0.511	0.417	0.405	0.577	0.54	0.497	0.366	0.504	0.421	0.447	0.509	0.516	0.433	0.605	0.512	0.417	0.577
alpha-AAA	0.699	0.721	0.855	0.594	0.708	0.859	0.529	0.618	1.16	0.831	0.693	1.16	0.708	0.805	0.914	0.592	0.762	0.988	0.654	0.74	1.05	0.712	0.957	1.09	0.699	0.855	0.539	0.529	1.16	0.693	0.708	0.914	0.683	0.654	1.05	0.957
Betaine	22.4	20.3	28	25.9	27	30.8	23	27.2	30.7	25.6	21.8	21.7	19.6	18.2	28.2	24.1	23.9	30.4	23.5	25.2	23.1	22.1	15.6	15	22.4	28	38.3	23	30.7	21.8	19.6	28.2	40.1	23.5	23.1	15.6
Cit	25.5	26.3	23.3	20.8	23.1	26.4	19.5	22.4	37.5	31.2	26.2	29.3	26.3	26.8	26.9	23.2	27.5	33.7	24.4	27.6	33.7	31.2	30.9	25.5	25.5	23.3	37.1	19.5	37.5	26.2	26.3	26.9	44.6	24.4	33.7	30.9
Creatinine	45.7	36.3	63	57.8	56.5	54.2	48.8	50.6	93.6	80	59.4	64.4	46.3	43.7	71.1	62.1	65	65	60	56.8	80.4	79.3	66.1	58.6	45.7	63	62.8	48.8	93.6	59.4	46.3	71.1	73.8	60	80.4	66.1
HArg	3.62	3.76	2.08	1.5	2.63	3	1.56	1.89	3.55	3.33	2.32	2.34	3.83	4.5	2.5	1.65	3.2	3.85	1.9	2.14	3.24	3.5	2.94	2.18	3.62	2.08	1.69	1.56	3.55	2.32	3.83	2.5	2.01	1.9	3.24	2.94
HCys	6.56	9.93	7.97	7.94	12.8	10.1	7.56	6.69	12.4	14.4	7.91	10.3	10.9	12.3	14.7	13.8	18	14.5	10.9	10.6	12.2	16.2	9.43	10.4	6.56	7.97	21.9	7.56	12.4	7.91	10.9	14.7	33.1	10.9	12.2	9.43
Kynurenine	1.95	1.68	1.8	1.63	2	1.99	2.02	1.73	1.93	1.28	1.72	1.97	2.09	1.97	1.91	1.68	2.36	2.35	2.6	1.96	1.73	1.3	2.11	1.96	1.95	1.8	1.98	2.02	1.93	1.72	2.09	1.91	2.39	2.6	1.73	2.11
Met-SO	0.538	0.607	1.04	0.956	0.504	0.547	0.507	0.571	0.536	0.437	0.444	0.818	0.55	0.653	1.24	1.06	0.519	0.796	0.559	0.636	0.598	0.466	0.595	0.833	0.538	1.04	0.547	0.507	0.536	0.444	0.55	1.24	0.718	0.559	0.598	0.595
Orn	45.3	52.9	50.3	51.7	53.6	56.1	42.7	63.8	73.3	50.1	37.3	54.4	51	68.8	75.6	64	84.6	97.9	72.2	94.3	94.5	74.2	60.9	67.4	45.3	50.3	80.5	42.7	73.3	37.3	51	75.6	135	72.2	94.5	60.9
ProBetaine	1.58	1.49	0.611	0.444	3.36	6.51	3.31	7.55	0.83	0.431	0.952	0.406	1.5	1.6	0.62	0.415	3.55	6.99	3.77	7.61	0.681	0.368	0.916	0.313	1.58	0.611	28.4	3.31	0.83	0.952	1.5	0.62	27.9	3.77	0.681	0.916
Sarcosine	3.98	3.36	3.3	3.2	4.16	4.11	3.07	3.97	3.75	3.35	7.09	4.55	1.02	1.08	1.51	1.1	1.62	2.53	1.97	1.98	1.47	1.32	1.96	2.11	3.98	3.3	4.14	3.07	3.75	7.09	1.02	1.51	1.49	1.97	1.47	1.96
SDMA	0.397	0.325	0.424	0.44	0.521	0.5	0.429	0.435	0.66	0.513	0.471	0.519	0.437	0.392	0.485	0.473	0.646	0.604	0.54	0.491	0.594	0.535	0.513	0.479	0.397	0.424	0.552	0.429	0.66	0.471	0.437	0.485	0.667	0.54	0.594	0.513
t4-OH-Pro	4.74	6.19	4.81	4.55	17.4	7.04	7.11	11.4	20.2	15.7	7.76	12.9	5.04	7.23	5.44	4.72	20.3	8.92	8.92	12.7	17.9	16.4	8.84	11.6	4.74	4.81	6.69	7.11	20.2	7.76	5.04	5.44	7.4	8.92	17.9	8.84
Taurine	137	307	58.7	231	?	258	73.5	100	57.2	327	52.8	?	119	85.7	97.9	78.8	124	144	97.4	128	85.6	84.3	96.8	115	137	58.7	78	73.5	57.2	52.8	119	97.9	117	97.4	85.6	96.8
TrpBetaine	0.852	1.84	2.03	2.38	0.467	0.498	1.25	1.31	0.113	0.075	0.706	0.835	0.859	2.06	2.34	2.42	0.52	0.606	1.58	1.35	0.1	0.074	0.765	0.7	0.852	2.03	1.36	1.25	0.113	0.706	0.859	2.34	1.56	1.58	0.1	0.765
beta-Ala	3.04	3.56	9.63	2.34	2.48	2.29	1.81	1.96	2.33	3.63	2.03	3.05	2.94	2.62	12.2	1.99	2.28	2.41	2.38	2.25	2.71	2.55	2.61	2.26	3.04	9.63	2.01	1.81	2.33	2.03	2.94	12.2	2.53	2.38	2.71	2.61
GABA	0.163	0.164	0.139	0.158	0.197	0.181	0.138	0.169	0.177	0.185	0.151	0.175	0.17	0.19	0.175	0.15	0.228	0.222	0.187	0.22	0.173	0.179	0.209	0.165	0.163	0.139	0.137	0.138	0.177	0.151	0.17	0.175	0.173	0.187	0.173	0.209
Putrescine	0.09	0.165	0.062	0.107	0.298	0.244	0.114	0.131	0.2	0.374	0.12	0.199	0.119	0.151	0.095	0.09	0.233	0.248	0.143	0.151	0.23	0.258	0.169	0.13	0.09	0.062	0.099	0.114	0.2	0.12	0.119	0.095	0.134	0.143	0.23	0.169
Serotonin	0.289	1.25	0.152	0.834	2.29	1.67	0.32	0.459	0.202	2.39	0.081	2.25	0.813	0.793	0.452	0.427	0.882	0.862	0.804	0.839	0.535	0.561	1.07	0.723	0.289	0.152	0.377	0.32	0.202	0.081	0.813	0.452	0.646	0.804	0.535	1.07
HipAcid	0.602	0.449	7.56	10.8	5.6	3.48	1.31	3.05	0.63	0.252	0.693	2.06	0.507	0.493	8.35	11.5	6.66	4.08	1.68	3.42	0.493	0.22	0.772	1.76	0.602	7.56	9.97	1.31	0.63	0.693	0.507	8.35	11.7	1.68	0.493	0.772
Cortisol	0.146	0.211	0.21	0.149	0.173	0.161	0.153	0.186	0.218	0.113	0.151	0.191	0.169	0.253	0.212	0.182	0.188	0.171	0.189	0.198	0.206	0.118	0.185	0.182	0.146	0.21	0.143	0.153	0.218	0.151	0.169	0.212	0.149	0.189	0.206	0.185
3-IAA	1.03	1.09	1.63	4.94	1.99	2.16	1.45	1.53	2.36	1.11	3.61	4.85	1.11	1.33	1.83	5.1	2.39	2.61	1.77	1.78	2.02	1.19	4.23	4.38	1.03	1.63	1.01	1.45	2.36	3.61	1.11	1.83	1.22	1.77	2.02	4.23
3-IPA	0.562	0.403	2.53	2.39	2.27	2.38	0.039	0.01	0.047	0.014	0.225	0.383	0.572	0.527	2.83	2.41	2.77	2.91	0.052	0.015	0.037	0.017	0.271	0.368	0.562	2.53	2.14	0.039	0.047	0.225	0.572	2.83	2.6	0.052	0.037	0.271
Hypoxanthine	0.894	1.4	0.486	0.69	1.28	1.58	0.599	1.11	1.05	1.12	1.1	1.45	2.91	4.12	4.01	3.58	6.81	8.54	4.7	6.01	4.92	4.53	3.84	4.93	0.894	0.486	1.07	0.599	1.05	1.1	2.91	4.01	6.31	4.7	4.92	3.84
Xanthine	0.242	0.253	0.173	0.204	0.494	0.519	0.268	0.343	0.412	0.353	0.359	0.411	0.45	0.57	0.588	0.499	1.08	1.53	0.724	0.935	1.03	0.847	0.802	1.05	0.242	0.173	0.379	0.268	0.412	0.359	0.45	0.588	1.43	0.724	1.03	0.802
Choline	3.44	4.32	4.45	4.39	5.53	5.07	2.74	3.36	4.61	4.29	5.29	6.86	3.61	4.45	5.55	4.3	5.95	6.03	3.97	4.68	4.63	4.28	6.66	6.09	3.44	4.45	4.56	2.74	4.61	5.29	3.61	5.55	6.23	3.97	4.63	6.66

metabolite_name	Precursor Ion	Fragment Ion
1-Met-His	305.1	124.1
3-IAA	176	130.1
3-IPA	190.1	130.1
3-Met-His	305.1	168.2
AABA	239	104.1
ADMA	338.2	46
Ala	225.2	44.2
alpha-AAA	297.1	144.2
Arg	310	217
Asn	268.2	77
Asp	269.2	116.2
beta-Ala	225.1	90.1
Betaine	118.1	59.1
Choline	104	58.1
Cit	311.2	113.1
Cortisol	363.1	121.1
Creatinine	114.1	44.1
Cys	392	177
GABA	239	104.1
Gln	282.2	130
Glu	283.2	130.2
Gly	211.2	75.9
HArg	324.1	189.1
HCys	406	236.9
HipAcid	180.1	105
His	291.1	110.2
Hypoxanthine	137.1	110.1
Ile	267.3	69
Kynurenine	344.2	146.2
Leu	267.3	43
Lys	417.2	324.2
Met	285.1	104.2
Met-SO	301.2	88.1
Orn	403.2	310.2
Phe	301.2	120.2
Pro	251.2	70.3
ProBetaine	144.1	84.1
Putrescine	359.1	266.1
Sarcosine	225	90.1
SDMA	338.2	70.1
Ser	241.2	60
Serotonin	312.3	160.2
t4-OH-Pro	267.2	68
Taurine	261	126.1
Thr	255.2	74.1
TMAO	75.9	59.1
Trp	340.2	188.2
TrpBetaine	247	188.1
Tyr	317.2	136.1
Val	253.2	72.2
Xanthine	153	110.1