num	name_neutral	SMILES_neutral	formula_neutral	mw_neutral	name_MM_2.5t	SMILES_MM_2.5t	formula_MM_2.5t	mw_MM_2.5t	PubChem_CID	compound_type	model_order	bitkey	on_bits	key_match	class_count	class_num	class_ord	A	B	C	D	RI_exp	RI_exp_mod	charge_p	charge_m	AtR_Ptb_L	rvalHyd	xv0	inv_dx2	flatness	dxv1	ka2	Spyridin_N	Spyridin_H	Salph_N	Salph_NH	Saniline_N	Saniline_H	Spyrrole_N	Spyrrole_H	Sprot_N	Samide_dO	Samide_N	Samide_H	Stamide_dS	Stamide_N	Sacid_dO	Sacid_sO	Sphenol_O	Salph_ssO	Salph_dO	Salph_sOH	Sarom_O	Salph_S	Sarom_S	subAtR_01	subAtR_02	subAtR_03	subAtR_04	subAtR_05	subAtR_06	subAtR_07	nrbond	nrings	ncirc	THBint	xp3	xp10	xpc4	IHB_quad_cda
1	pyrimidine	C1=CN=CN=C1	C4H4N2	80.09	pyrimidine	C1=CN=CN=C1	C4H4N2	80.09	9260	endogenous_metabolite	1956	bk_10000000000000000000000	1	10	11	3	1	I	I	I	I	461	461	0	0	16.2414	52.4802	3.20383	9.58579	1	-1.17919	1.4998	28.2919	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	18.4499	0	0	0	0	0	0	0	1	1	0	1.5	0	0	0
2	3-methylcyclohex-2-en-1-one	CC1=CC(=O)CCC1	C7H10O	110.156	3-methylcyclohex-2-en-1-one	CC1=CC(=O)CCC1	C7H10O	110.156	14511	endogenous_metabolite	1957	bk_00000000000000000010000	1	6	12	4	1	I	I	I	I	639	639	0	0	24.8446	56.2677	5.10692	9.03726	0.5	-1.17821	2.11872	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.5971	0	0	0	0	13.6375	0	0	0	0	0	0	1	1	1	0	2.19858	0	0.741582	0
3	2,15-dimethyltetracyclo[8.7.0.0{2,7}.0{11,15}]heptadec-6-ene-5,14,17-trione	CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C1CCC2=O	C19H24O3	300.398	2,15-dimethyltetracyclo[8.7.0.0{2,7}.0{11,15}]heptadec-6-ene-5,14,17-trione	CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C1CCC2=O	C19H24O3	300.398	9791	endogenous_metabolite	1958	bk_00000000000000000010000	1	6	12	4	4	I	I	I	I	858	858	0	0	52.5113	73.2615	13.4839	6.74256	0.363636	-3.56718	4.39436	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	37.1192	0	0	0	0	27.2357	0	0	0	0	0	0	2	4	10	0	9.64174	1.22008	6.67991	0
4	(5S)-2-methyl-5-(1-methylvinyl)cyclohex-2-en-1-one	CC(=C)[C@H]1CC=C(C)C(=O)C1	C10H14O	150.221	(5S)-2-methyl-5-(1-methylvinyl)cyclohex-2-en-1-one	CC(=C)[C@H]1CC=C(C)C(=O)C1	C10H14O	150.221	7439	endogenous_metabolite	1959	bk_00000000000000000010000	1	6	12	4	6	I	I	I	I	956	956	0	0	37.8471	44.2087	7.18427	8.70316	0.545455	-1.81608	3.03545	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.1995	0	0	0	0	23.5522	0	0	0	0	0	0	3	1	1	0	3.58155	0	2.1263	0
5	androstenedione	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O	C19H26O2	286.415	androstenedione	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O	C19H26O2	286.415	6128	endogenous_metabolite	1960	bk_00000000000000000010000	1	6	12	4	7	I	I	I	I	1023	1023	0	0	62.5182	55.4714	13.2828	6.95103	0.285714	-2.63708	4.30112	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	24.1301	0	0	0	0	36.7327	0	0	0	0	0	0	2	4	10	0	9.40203	1.23077	6.4537	0
6	progesterone	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	C21H30O2	314.469	progesterone	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	C21H30O2	314.469	5994	endogenous_metabolite	1961	bk_00000000000000000010000	1	6	12	4	11	I	I	I	I	1221	1221	0	0	71.7313	51.2554	14.8601	6.70868	0.26087	-2.7936	5.0366	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	24.0046	0	0	0	0	42.7732	0	0	0	0	0	0	4	4	10	0	9.80604	1.40549	6.62716	0
7	(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one	CC(=O)C=CC1=C(C)CCCC1(C)C	C13H20O	192.302	(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one	CC(=O)C=CC1=C(C)CCCC1(C)C	C13H20O	192.302	638014	endogenous_metabolite	1962	bk_00000000000000000010000	1	6	12	4	12	I	I	I	I	1231	1231	0	0	52.8657	36.6208	9.68427	8.09975	0.428571	-2.02663	4.11897	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.8947	0	0	0	0	33.0721	0	0	0	0	0	0	6	1	1	0	4.22626	0.102062	2.77726	0
8	putrescine_2Np	NCCCCN	C4H12N2	88.154	butane-1,4-bis(aminium)_2Np	[NH3+]CCCC[NH3+]	C4H14N2	90.169	1045	endogenous_metabolite	1963	bk_00110000000000000000000	2	159	168	5	12	I	I	I	I	473	473	2	0	9.5573	95.4986	4.24264	10	0	-0.378647	4.92	0	0	40.0444	4.83133	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.99826	0	0	0	0	0	0	5	0	0	0	0.957107	0	0	0
9	3-methyladenine_Np	CN1C=NC(N)=C2N=CN=C12	C6H7N5	149.157	6-amino-3-methyl-3H-purin-1-ium_Np	CN1C=[NH+]C(N)=C2N=CN=C12	C6H8N5	150.164	1673	endogenous_metabolite	1964	bk_00110000000000000000000	2	159	168	5	20	I	I	I	I	493	493	1	0	4.38479	73.8729	6.07369	8.68434	0.727273	-2.38757	2.16034	0	0	71.5685	5.07747	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.31497	0.171208	0.0575629	0	0	0	0	2	2	3	6.51541	4.16401	0	1.94548	2.333033
10	1,2-diaminopropane_2Np	CC(N)CN	C3H10N2	74.127	propane-1,2-bis(aminium)_2Np	CC([NH3+])C[NH3+]	C3H12N2	76.142	6567	endogenous_metabolite	1965	bk_00110000000000000000000	2	159	168	5	24	I	I	I	I	500	500	2	0	5.62655	100.356	3.69867	9.55146	0	-0.396103	2.1751	0	0	39.8451	4.90625	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.77467	0	0	0	0	0	0	4	0	0	0	0.816497	0	0.408248	0
11	spermidine_3Np	NCCCCNCCCN	C7H19N3	145.25	(4-azaniumylbutyl)(3-azaniumylpropyl)azanium_3Np	[NH3+]CCCC[NH2+]CCC[NH3+]	C7H22N3	148.272	1102	endogenous_metabolite	1966	bk_00110000000000000000000	2	159	168	5	86	I	I	I	I	564	564	3	0	14.3833	86.8927	6.94131	10	0	-0.784245	8.88	0	0	55.3125	6.74144	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.88893	1.62635	0	0	0	0	0	9	0	0	0	1.95711	0	0	0
12	1-phenylethylamine_Np	CC(N)C1=CC=CC=C1	C8H11N	121.183	1-phenylethan-1-aminium_Np	CC([NH3+])C1=CC=CC=C1	C8H12N	122.19	7408	endogenous_metabolite	1967	bk_00110000000000000000000	2	159	168	5	104	I	I	I	I	578	578	1	0	34.7901	48.7668	5.67121	9.12566	0.666667	-1.32372	2.6461	0	0	21.201	2.78092	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	23.6628	0	0	0	0	0	0	3	1	1	0	2.59264	0	1.04044	0
13	1,2,3,4-tetrahydroisoquinoline_Np	C1CC2=C(CN1)C=CC=C2	C9H11N	133.194	1,2,3,4-tetrahydroisoquinolin-2-ium_Np	C1CC2=C(C[NH2+]1)C=CC=C2	C9H12N	134.201	7046	endogenous_metabolite	1968	bk_00110000000000000000000	2	159	168	5	110	I	I	I	I	586	586	1	0	34.2222	22.9297	6.00807	9.03225	0.6	-1.1755	2.42757	0	0	14.7907	1.95394	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	25.7554	0	0	0	0	0	0	0	2	3	0	3.46633	0	0.942809	0
14	spermine_4Np	NCCCNCCCCNCCCN	C10H26N4	202.346	(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amine_4Np	NCCCNCCCCNCCCN	C10H26N4	202.346	1103	endogenous_metabolite	1969	bk_00110000000000000000000	2	159	168	5	111	I	I	I	I	588	588	4	0	19.0528	81.5332	9.63998	10	0	-1.17249	12.84	0	0	70.4259	8.66233	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.7796	1.60556	1.60556	0	0	0	0	13	0	0	0	2.95711	0.106694	0	0
15	phenethylamine_Np	NCCC1=CC=CC=C1	C8H11N	121.183	2-phenylethan-1-aminium_Np	[NH3+]CCC1=CC=CC=C1	C8H12N	122.19	1001	endogenous_metabolite	1970	bk_00110000000000000000000	2	159	168	5	117	I	I	I	I	595	595	1	0	34.7585	46.612	5.50807	9.47506	0.666667	-1.24444	3.25399	0	0	20.5716	2.61159	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	27.7819	0	0	0	0	0	0	3	1	1	0	2.42167	0	0.433013	0
16	L-amphetamine_Np	C[C@@H](N)CC1=CC=CC=C1	C9H13N	135.21	(2R)-1-phenylpropan-2-aminium_Np	C[C@@H]([NH3+])CC1=CC=CC=C1	C9H14N	136.217	32893	endogenous_metabolite	1971	bk_00110000000000000000000	2	159	168	5	128	I	I	I	I	612	612	1	0	39.2162	45.517	6.37831	8.98774	0.6	-1.36837	3.37379	0	0	21.1688	2.67826	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	26.8444	0	0	0	0	0	0	4	1	1	0	2.52948	0	0.642228	0
17	aniline_Np	NC1=CC=CC=C1	C6H7N	93.129	anilinium_Np	[NH3+]C1=CC=CC=C1	C6H8N	94.136	6115	endogenous_metabolite	1972	bk_00001100000000000000000	2	35	38	6	5	I	I	I	I	527	527	1	0	26.618	55.0149	4.09386	9.31748	0.857143	-1.19545	1.75563	0	0	0	0	20.7418	2.96025	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15.2258	0	0	0	0	0	0	1	1	1	0	1.89385	0	0.408248	0
18	N,N-dimethylaniline_Np	CN(C)C1=CC=CC=C1	C8H11N	121.183	N,N-dimethylanilinium_Np	C[NH+](C)C1=CC=CC=C1	C8H12N	122.19	949	endogenous_metabolite	1973	bk_00001100000000000000000	2	35	38	6	14	I	I	I	I	576	576	1	0	30.3477	7.90127	5.88675	9.12566	0.666667	-1.34799	2.6461	0	0	0	0	11.8418	1.08675	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15.7826	0.208433	0.208433	0	0	0	0	3	1	1	0	2.59264	0	1.04044	0
19	o-isopropylaniline_Np	CC(C)C1=C(N)C=CC=C1	C9H13N	135.21	2-(propan-2-yl)anilinium_Np	CC(C)C1=C([NH3+])C=CC=C1	C9H14N	136.217	12561	endogenous_metabolite	1974	bk_00001100000000000000000	2	35	38	6	35	I	I	I	I	689	689	1	0	39.6421	46.7351	6.59386	8.95171	0.6	-1.40217	2.84255	0	0	0	0	21.533	3.04575	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	24.4955	0	0	0	0	0	0	4	1	1	0	3.03413	0	1.49827	0
20	pyridine_Np	C1=CC=NC=C1	C5H5N	79.102	pyridin-1-ium_Np	C1=CC=[NH+]C=C1	C5H6N	80.109	1049	endogenous_metabolite	1975	bk_11000000000000000000000	2	32	33	7	1	I	I	I	I	404	404	1	0	17.0972	29.1132	3.38675	9.58579	1	-1.01395	1.67473	14.257	1.55313	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.74006	0	0	0	0	0	0	0	1	1	0	1.5	0	0	0
21	indole	N1C=CC2=CC=CC=C12	C8H7N	117.151	indole	N1C=CC2=CC=CC=C12	C8H7N	117.151	798	endogenous_metabolite	1976	bk_00000011000000000000000	2	14	16	10	1	I	I	I	I	843	843	0	0	39.4888	17.4927	4.9641	9.03225	1	-1.52064	1.70686	0	0	0	0	0	0	13.5919	1.64925	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	30.9938	0	0	0	0	0	0	0	2	3	0	3.21633	0	0.942809	0
22	3-methylindole	CC1=CNC2=CC=CC=C12	C9H9N	131.178	3-methylindole	CC1=CNC2=CC=CC=C12	C9H9N	131.178	6736	endogenous_metabolite	1977	bk_00000011000000000000000	2	14	16	10	5	I	I	I	I	946	946	0	0	43.5214	16.3478	5.88675	8.8583	0.9	-1.62175	1.95731	0	0	0	0	0	0	13.6601	1.66175	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	33.227	0	0	0	0	0	0	1	2	3	0	3.69157	0	1.44018	0
23	1,3-dimethyluracil	CN1C=CC(=O)N(C)C1=O	C6H8N2O2	140.142	1,3-dimethyluracil	CN1C=CC(=O)N(C)C1=O	C6H8N2O2	140.142	70122	endogenous_metabolite	1978	bk_00000000011000000000000	2	13	15	11	4	I	I	I	I	487	487	0	0	10.2578	82.0265	5.86562	8.87117	0.6	-2.46319	2.31953	0	0	0	0	0	0	0	0	0	42.6016	23.3488	0	0	0	0	0	0	0	0	0	0	0	0	1.35789	0.204775	0.125088	0.0205901	0	0	0	2	1	1	0	3.70183	0	2.34109	0
24	hydrocortisone	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	C21H30O5	362.466	hydrocortisone	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	C21H30O5	362.466	5754	endogenous_metabolite	1979	bk_00000000000000000011000	2	8	17	14	4	I	I	I	I	735	735	0	0	50.9212	87.3589	15.7017	6.45809	0.230769	-4.97717	5.72762	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	24.257	28.913	0	0	0	28.554	0	0	0	0	0	0	7	4	10	117.732	11.5402	1.55232	8.85082	18.261375
25	cortisone	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	C21H28O5	360.45	cortisone	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	C21H28O5	360.45	222786	endogenous_metabolite	1980	bk_00000000000000000011000	2	8	17	14	5	I	I	I	I	745	745	0	0	49.6589	88.678	15.5854	6.45809	0.307692	-5.13059	5.58503	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	37.5245	18.1944	0	0	0	26.6325	0	0	0	0	0	0	6	4	10	117.992	11.5402	1.55232	8.85082	20.943143
26	corticosterone	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO	C21H30O4	346.467	corticosterone	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO	C21H30O4	346.467	5753	endogenous_metabolite	1981	bk_00000000000000000011000	2	8	17	14	6	I	I	I	I	836	836	0	0	57.1127	76.8759	15.3319	6.71225	0.24	-4.26459	5.75	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	24.1761	19.7247	0	0	0	33.3951	0	0	0	0	0	0	6	4	10	30.7863	10.5718	1.48846	6.9367	5.6019
27	cortexolone	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	C21H30O4	346.467	cortexolone	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	C21H30O4	346.467	440707	endogenous_metabolite	1982	bk_00000000000000000011000	2	8	17	14	7	I	I	I	I	856	856	0	0	59.4085	76.8275	15.3843	6.66656	0.24	-4.26456	5.49728	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	24.2129	18.6052	0	0	0	36.0967	0	0	0	0	0	0	6	4	10	116.411	11.2969	1.57078	8.61901	24.0925
28	11a-hydroxyprogesterone	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	C21H30O3	330.468	11a-hydroxyprogesterone	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	C21H30O3	330.468	92730	endogenous_metabolite	1983	bk_00000000000000000011000	2	8	17	14	8	I	I	I	I	882	882	0	0	62.5222	66.8572	15.1776	6.50021	0.25	-3.59202	5.26694	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	24.0487	10.8138	0	0	0	34.5582	0	0	0	0	0	0	5	4	10	0	10.0457	1.38244	6.85337	0
29	nandrolone	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O	C18H26O2	274.404	nandrolone	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O	C18H26O2	274.404	9904	endogenous_metabolite	1984	bk_00000000000000000011000	2	8	17	14	9	I	I	I	I	932	932	0	0	59.5252	54.7333	12.4764	7.28025	0.2	-2.32981	4.43036	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.6451	10.314	0	0	0	36.2809	0	0	0	0	0	0	2	4	10	0	8.69078	1.23535	5.0919	0
30	testosterone	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O	C19H28O2	288.431	testosterone	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O	C19H28O2	288.431	6013	endogenous_metabolite	1985	bk_00000000000000000011000	2	8	17	14	10	I	I	I	I	979	979	0	0	63.6882	52.7349	13.3991	6.95103	0.190476	-2.48964	4.43981	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.7873	10.3669	0	0	0	38.6219	0	0	0	0	0	0	3	4	10	0	9.40203	1.23077	6.4537	0
31	deoxycorticosterone	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO	C21H30O3	330.468	deoxycorticosterone	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO	C21H30O3	330.468	6166	endogenous_metabolite	1986	bk_00000000000000000011000	2	8	17	14	12	I	I	I	I	1001	1001	0	0	66.0634	64.0045	15.0144	6.92072	0.25	-3.51377	5.52049	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	24.132	9.06581	0	0	0	41.6868	0	0	0	0	0	0	5	4	10	30.4936	10.3321	1.49264	6.71049	8.330775
32	epitestosterone	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O	C19H28O2	288.431	epitestosterone	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O	C19H28O2	288.431	10204	endogenous_metabolite	1987	bk_00000000000000000011000	2	8	17	14	13	I	I	I	I	1018	1018	0	0	63.6882	52.7349	13.3991	6.95103	0.190476	-2.48964	4.43981	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11.7873	10.3669	0	0	0	38.6219	0	0	0	0	0	0	3	4	10	0	9.40203	1.23077	6.4537	0
33	2,4-diamino-6-hydroxypyrimidine	NC1=CC(=O)N=C(N)N1	C4H6N4O	126.119	2,4-diamino-6-hydroxypyrimidine	NC1=CC(=O)N=C(N)N1	C4H6N4O	126.119	2944	endogenous_metabolite	1988	bk_00000000011100000000000	3	62	76	39	21	I	I	I	I	348	348	0	0	5.07064	96.3389	4.58751	8.74515	0.666667	-2.19596	2.05817	0	0	0	0	0	0	0	0	0	20.8923	57.9625	8.37546	0	0	0	0	0	0	0	0	0	0	0	1.4636	0	0	0	0	0	0	2	1	1	0	2.41421	0	1	0
34	cytosine_Np	NC1=CC=NC(=O)N1	C4H5N3O	111.104	6-amino-2-oxo-2,3-dihydropyrimidin-1-ium_Np	NC1=[NH+]C(=O)NC=C1	C4H6N3O	112.111	597	endogenous_metabolite	1989	bk_00000000011100000000000	3	62	76	39	22	I	I	I	I	374	374	1	0	7.35884	88.2663	4.1403	9.03726	0.75	-1.8354	1.95474	0	0	0	0	0	0	0	0	0	20.7159	42.2102	6.75486	0	0	0	0	0	0	0	0	0	0	0	1.3282	0.0205901	0	0	0	0	0	1	1	1	0	2.19858	0	0.741582	0
35	dihydrothymine	CC1CNC(=O)NC1=O	C5H8N2O2	128.131	dihydrothymine	CC1CNC(=O)NC1=O	C5H8N2O2	128.131	93556	endogenous_metabolite	1990	bk_00000000011100000000000	3	62	76	39	23	I	I	I	I	377	377	0	0	7.70298	94.3799	5.10095	8.89498	0.444444	-1.91083	2.24393	0	0	0	0	0	0	0	0	0	41.9532	25.576	3.59446	0	0	0	0	0	0	0	0	0	0	0	3.24612	0.0205901	0	0	0	0	0	1	1	1	0	2.86037	0	1.47828	0
36	thymine	CC1=CNC(=O)NC1=O	C5H6N2O2	126.115	thymine	CC1=CNC(=O)NC1=O	C5H6N2O2	126.115	1135	endogenous_metabolite	1991	bk_00000000011100000000000	3	62	76	39	24	I	I	I	I	377	377	0	0	10.2073	90.3452	4.89385	8.89498	0.666667	-2.2113	2.08264	0	0	0	0	0	0	0	0	0	41.8403	25.3457	3.72814	0	0	0	0	0	0	0	0	0	0	0	2.97406	0.0205901	0	0	0	0	0	1	1	1	0	2.86037	0	1.47828	0
37	creatinine	CN1CC(=O)NC1=N	C4H7N3O	113.12	creatinine	CN1CC(=O)N=C1N	C4H7N3O	113.12	588	endogenous_metabolite	1992	bk_00000000011100000000000	3	62	76	39	25	I	I	I	I	378	378	0	0	3.36009	90.3477	4.58713	8.88307	0.5	-1.70827	1.64532	0	0	0	0	0	0	0	0	0	20.827	41.6916	3.21392	0	0	0	0	0	0	0	0	0	0	0	1.1033	0.313797	0	0	0	0	0	2	1	1	0	2.51971	0	1.41024	0
38	2-pyrrolidinone	O=C1CCCN1	C4H7NO	85.106	2-pyrrolidinone	O=C1CCCN1	C4H7NO	85.106	12025	endogenous_metabolite	1993	bk_00000000011100000000000	3	62	76	39	26	I	I	I	I	380	380	0	0	8.66126	81.7819	3.52957	9.31748	0.333333	-0.799522	1.38793	0	0	0	0	0	0	0	0	0	20.6043	13.1529	1.56806	0	0	0	0	0	0	0	0	0	0	0	1.65348	0	0	0	0	0	0	0	1	1	0	1.64385	0	0.408248	0
39	6-amino-5-methyl-3-hydropyrimidin-2-one_Np	CC1=C(N)NC(=O)N=C1	C5H7N3O	125.131	6-amino-5-methyl-2-oxo-2,3-dihydropyrimidin-1-ium_Np	CC1=CNC(=O)[NH+]=C1N	C5H8N3O	126.138	65040	endogenous_metabolite	1994	bk_00000000011100000000000	3	62	76	39	29	I	I	I	I	441	441	1	0	10.6953	84.3878	5.06295	8.89498	0.666667	-2.03504	2.18145	0	0	0	0	0	0	0	0	0	20.8682	42.54	6.80486	0	0	0	0	0	0	0	0	0	0	0	3.15713	0.0205901	0	0	0	0	0	2	1	1	0	2.86037	0	1.47828	0
40	3,7-dimethyluric_acid	CN1C(=O)NC2=C1C(=O)NC(=O)N2C	C7H8N4O3	196.166	3,7-dimethyluric_acid	CN1C(=O)NC2=C1C(=O)NC(=O)N2C	C7H8N4O3	196.166	83126	endogenous_metabolite	1995	bk_00000000011100000000000	3	62	76	39	31	I	I	I	I	464	464	0	0	5.15626	95.7992	7.61917	8.17284	0.571429	-3.69551	2.7885	0	0	0	0	0	0	0	0	0	65.0982	48.7631	4.07057	0	0	0	0	0	0	0	0	0	0	0	0.125088	0.125088	0.0205901	0.0205901	-4.1237	0	0	2	2	3	0	5.61658	0.032075	3.50847	0
41	1,9-dimethyluric_acid	CN1C(=O)NC2=C1NC(=O)N(C)C2=O	C7H8N4O3	196.166	1,9-dimethyluric_acid	CN1C(=O)NC2=C1NC(=O)N(C)C2=O	C7H8N4O3	196.166	108712	endogenous_metabolite	1996	bk_00000000011100000000000	3	62	76	39	32	I	I	I	I	468	468	0	0	4.95866	96.1224	7.61917	8.2045	0.571429	-3.69551	2.7885	0	0	0	0	0	0	0	0	0	65.235	48.7631	4.05346	0	0	0	0	0	0	0	0	0	0	0	0.125088	0.125088	0.0205901	0.0205901	-3.69942	0	0	2	2	3	23.1868	5.81302	0.0427667	3.71033	2.904722
42	1,3-dimethyluric_acid	CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O	C7H8N4O3	196.166	1,3-dimethyluric_acid	CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O	C7H8N4O3	196.166	70346	endogenous_metabolite	1997	bk_00000000011100000000000	3	62	76	39	36	I	I	I	I	477	477	0	0	4.90056	96.0548	7.61917	8.19478	0.571429	-3.69551	2.7885	0	0	0	0	0	0	0	0	0	65.235	48.7345	4.02626	0	0	0	0	0	0	0	0	0	0	0	0.125088	0.125088	0.0205901	0.0205901	-3.69942	0	0	2	2	3	23.1352	5.73774	0.032075	3.58511	2.898256
43	1,3,7-trimethyluric_acid	CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C	C8H10N4O3	210.193	1,3,7-trimethyluric_acid	CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C	C8H10N4O3	210.193	79437	endogenous_metabolite	1998	bk_00000000011100000000000	3	62	76	39	43	I	I	I	I	517	517	0	0	6.14679	92.1396	8.56639	8.13931	0.533333	-3.92172	3.03904	0	0	0	0	0	0	0	0	0	65.9502	47.7439	2.02247	0	0	0	0	0	0	0	0	0	0	0	0.125088	0.125088	0.125088	0.0205901	0.0205901	-4.46241	0	3	2	3	0	6.41353	0.0436486	4.293	0
44	benzamide	NC(=O)C1=CC=CC=C1	C7H7NO	121.139	benzamide	NC(=O)C1=CC=CC=C1	C7H7NO	121.139	2331	endogenous_metabolite	1999	bk_00000000011100000000000	3	62	76	39	48	I	I	I	I	544	544	0	0	27.2317	63.2793	4.87235	9.12566	0.888889	-2.06068	2.41618	0	0	0	0	0	0	0	0	0	20.8955	15.4471	3.25672	0	0	0	0	0	0	0	0	0	0	0	19.1746	0	0	0	0	0	0	2	1	1	0	2.59264	0	1.04044	0
45	acetanilide	CC(=O)NC1=CC=CC=C1	C8H9NO	135.166	acetanilide	CC(=O)NC1=CC=CC=C1	C8H9NO	135.166	904	endogenous_metabolite	2000	bk_00000000011100000000000	3	62	76	39	62	I	I	I	I	620	620	0	0	30.8068	53.025	5.795	8.98774	0.8	-2.1568	3.1289	0	0	0	0	0	0	0	0	0	20.9744	13.1382	1.78258	0	0	0	0	0	0	0	0	0	0	0	15.3323	0.426451	0	0	0	0	0	3	1	1	0	2.52948	0	0.642229	0
46	1,3-dicyclohexylurea	O=C(NC1CCCCC1)NC1CCCCC1	C13H24N2O	224.348	1,3-dicyclohexylurea	O=C(NC1CCCCC1)NC1CCCCC1	C13H24N2O	224.348	4277	endogenous_metabolite	2001	bk_00000000011100000000000	3	62	76	39	91	I	I	I	I	921	921	0	0	42.5108	57.4132	10.134	8.65799	0.125	-1.64139	6.35597	0	0	0	0	0	0	0	0	0	22.2296	27.1768	3.44505	0	0	0	0	0	0	0	0	0	0	0	12.0208	12.0208	0.0205901	0	0	0	0	4	2	2	0	4.92089	0.240563	1.14639	0
47	4-aminophenol_Np	NC1=CC=C(O)C=C1	C6H7NO	109.128	4-hydroxyanilinium_Np	[NH3+]C1=CC=C(O)C=C1	C6H8NO	110.135	403	endogenous_metabolite	2002	bk_00001100000000001000000	3	7	8	55	1	I	I	I	I	418	418	1	0	19.8733	77.7877	4.46372	9.04917	0.75	-1.7472	1.94179	0	0	0	0	20.7829	3.06025	0	0	0	0	0	0	0	0	0	0	19.0901	0	0	0	0	0	0	6.47461	0	0	0	0	0	0	2	1	1	0	2.30453	0	0.816497	0
48	dopamine_Np	NCCC1=CC(O)=C(O)C=C1	C8H11NO2	153.181	2-(3,4-dihydroxyphenyl)ethan-1-aminium_Np	[NH3+]CCC1=CC(O)=C(O)C=C1	C8H12NO2	154.188	681	endogenous_metabolite	2003	bk_00110000000000001000000	3	6	8	58	1	I	I	I	I	506	506	1	0	21.0821	84.8783	6.2478	9.05255	0.545455	-2.4379	3.47912	0	0	20.6237	2.74131	0	0	0	0	0	0	0	0	0	0	0	0	38.8031	0	0	0	0	0	0	11.3331	0	0	0	0	0	0	5	1	1	46.1006	3.4037	0	1.51401	11.44084
49	1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol_bromide_Np	OC1=CC=C(CC2NCCC3=C2C=C(O)C(O)=C3)C=C1O	C16H17NO4	287.315	1-[(3,4-dihydroxyphenyl)methyl]-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-2-ium_Np	OC1=CC=C(CC2[NH2+]CCC3=C2C=C(O)C(O)=C3)C=C1O	C16H18NO4	288.322	2724278	endogenous_metabolite	2004	bk_00110000000000001000000	3	6	8	58	2	I	I	I	I	555	555	1	0	38.0192	78.3401	11.4516	7.60017	0.571429	-5.03075	5.55491	0	0	15.0244	2.39713	0	0	0	0	0	0	0	0	0	0	0	0	80.0326	0	0	0	0	0	0	19.2869	0	0	0	0	0	0	6	3	4	100.929	7.99358	0.733802	3.8842	32.521222
50	2-(trimethylamino)ethyl_acetate_chloride_Np	CC(=O)OCC[N+](C)(C)C	C7H16NO2	146.209	[2-(acetyloxy)ethyl]trimethylazanium_pNp	CC(=O)OCC[N+](C)(C)C	C7H16NO2	146.209	6060	endogenous_metabolite	2005	bk_00000000100000000110000	3	1	2	86	1	I	I	I	I	468	468	1	0	12.7757	64.4207	7.17792	8.27458	0.2	-2.03661	3.68392	0	0	0	0	0	0	0	0	11.299	0	0	0	0	0	0	0	0	4.76333	10.3004	0	0	0	0	1.02678	0.520437	0.520437	0.520437	0	0	0	8	0	0	0	1.70825	0	1.03868	0
51	choline_Np	C[N+](C)(C)CCO	C5H14NO	104.172	(2-hydroxyethyl)trimethylazanium_pNp	C[N+](C)(C)CCO	C5H14NO	104.172	305	endogenous_metabolite	2006	bk_00000000100000000001000	2	1	2	87	1	I	I	I	I	343	343	1	0	10.4954	55.9394	5.30864	8.75	0	-1.08879	2.28455	0	0	0	0	0	0	0	0	11.3161	0	0	0	0	0	0	0	0	0	0	8.6675	0	0	0	0.566628	0.566628	0.566628	0.299395	0	0	0	6	0	0	0	1	0	0.75	0
52	triethanolamine_Np	OCCN(CCO)CCO	C6H15NO3	149.19	tris(2-hydroxyethyl)azanium_Np	OCC[NH+](CCO)CCO	C6H16NO3	150.197	7618	endogenous_metabolite	2007	bk_00110000000000000001000	3	39	40	101	8	I	I	I	I	343	343	1	0	3.00775	92.6213	6.08428	9.88927	0	-1.90439	6.95312	0	0	11.5055	1.14167	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	25.8373	0	0	0	0.150387	0.150387	0.150387	0	0	0	0	9	0	0	29.1326	2.09077	0	0.433013	5.116386
53	purine_Np	N1C=NC2=NC=NC=C12	C5H4N4	120.115	9H-purin-1-ium_Np	N1C=NC2=C[NH+]=CN=C12	C5H5N4	121.122	1044	endogenous_metabolite	2008	bk_11000011000000000000000	4	38	39	102	5	I	I	I	I	438	438	1	0	13.5755	69.5951	4.62648	9.03225	1	-1.87885	1.68009	43.0586	1.71406	0	0	0	0	13.3296	1.77036	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14.1917	0	0	0	0	0	0	0	2	3	0	3.21633	0	0.942809	0
54	m-aminobenzoic_acid_Np	NC1=CC=CC(=C1)C(O)=O	C7H7NO2	137.138	3-carboxyanilinium_Np	[NH3+]C1=CC=CC(=C1)C(O)=O	C7H8NO2	138.145	7419	endogenous_metabolite	2009	bk_00001100000000110000000	4	17	21	110	4	I	I	I	I	503	503	1	0	21.0416	88.2304	5.37197	8.84545	0.8	-2.53875	2.59684	0	0	0	0	21.0037	3.23508	0	0	0	0	0	0	0	0	20.6866	18.8427	0	0	0	0	0	0	0	10.2102	0	0	0	0	0	0	3	1	1	0	2.91977	0	1.3896	0
55	kynurenic_acid	OC(=O)C1=CC(=O)C2=C(N1)C=CC=C2	C10H7NO3	189.17	kynurenic_acid	OC(=O)C1=CC(=O)C2=C(N1)C=CC=C2	C10H7NO3	189.17	3845	endogenous_metabolite	2010	bk_00001100000000110000000	4	17	21	110	5	I	I	I	I	509	509	0	0	27.6252	81.8289	7.15046	8.37436	0.857143	-3.78944	3.1724	0	0	0	0	13.1399	1.951	0	0	0	0	0	0	0	0	42.992	19.1709	0	0	0	0	0	0	0	13.4561	0	0	0	0	0	0	2	2	3	44.9651	4.92162	0.137086	2.38516	10.534733
56	N-phenylglycine_Np	OC(=O)CNC1=CC=CC=C1	C8H9NO2	151.165	N-(carboxymethyl)anilinium_Np	OC(=O)C[NH2+]C1=CC=CC=C1	C8H10NO2	152.172	66025	endogenous_metabolite	2011	bk_00001100000000110000000	4	17	21	110	12	I	I	I	I	599	599	1	0	25.862	71.8901	6.02667	8.99964	0.727273	-2.58781	3.85282	0	0	0	0	14.2785	2.50475	0	0	0	0	0	0	0	0	20.5512	18.7534	0	0	0	0	0	0	0	14.7238	0.0531172	0	0	0	0	0	4	1	1	22.9935	2.87701	0	0.721688	7.037825
57	2-aminobenzoic_acid	NC1=C(C=CC=C1)C(O)=O	C7H7NO2	137.138	2-aminobenzoic_acid	NC1=C(C=CC=C1)C(O)=O	C7H7NO2	137.138	227	endogenous_metabolite	2012	bk_00001100000000110000000	4	17	21	110	13	I	I	I	I	609	609	0	0	22.9486	80.5602	5.24221	8.95171	0.8	-2.59765	2.59684	0	0	0	0	15.813	3.24175	0	0	0	0	0	0	0	0	20.8141	18.958	0	0	0	0	0	0	0	12.7843	0	0	0	0	0	0	3	1	1	44.7036	3.03413	0	1.49827	16.88668
58	L-pipecolic_acid_Np_Om	OC(=O)[C@@H]1CCCCN1	C6H11NO2	129.159	(2S)-piperidin-1-ium-2-carboxylate_Np_Om	[O-]C(=O)[C@@H]1CCCC[NH2+]1	C6H11NO2	129.159	439227	endogenous_metabolite	2013	bk_00110000000000110000000	4	16	29	111	18	I	I	I	I	315	315	1	1	11.0602	95.1751	5.29962	9.12566	0.222222	-1.44607	2.82385	0	0	14.2767	2.20764	0	0	0	0	0	0	0	0	0	0	20.5107	22.3268	0	0	0	0	0	0	0	4.81623	0	0	0	0	0	0	2	1	1	24.1658	2.59264	0	1.04044	9.013133
59	L-lysine_2Np_Om	NCCCC[C@H](N)C(O)=O	C6H14N2O2	146.19	(2S)-2,6-diazaniumylhexanoate_2Np_Om	[NH3+]CCCC[C@H]([NH3+])C([O-])=O	C6H15N2O2	147.197	5962	endogenous_metabolite	2014	bk_00110000000000110000000	4	16	29	111	20	I	I	I	I	326	326	2	1	10.5983	108.548	6.13649	9.40424	0.2	-1.80347	5.1966	0	0	41.0195	5.7606	0	0	0	0	0	0	0	0	0	0	20.1529	21.9651	0	0	0	0	0	0	0	4.99871	0	0	0	0	0	0	8	0	0	22.3239	2.40109	0	1.20711	6.3485
60	L-arginine_2Np_Om	N[C@@H](CCCNC(N)=N)C(O)=O	C6H14N4O2	174.204	(2S)-5-{[amino(iminiumyl)methyl]amino}-2-azaniumylpentanoate_2Np_Om	NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O	C6H15N4O2	175.211	6322	endogenous_metabolite	2015	bk_00110000000000110000000	4	16	29	111	21	I	I	I	I	340	340	2	1	7.12767	109.2	6.87697	8.92882	0.333333	-2.66251	5.78281	0	0	69.2674	11.1249	0	0	0	0	0	0	0	0	0	0	20.2529	22.0897	0	0	0	0	0	0	0	1.90541	0.0205901	0	0	0	0	0	9	0	0	25.7308	2.82901	0	1.49578	4.371138
61	GABA_Np	NCCCC(O)=O	C4H9NO2	103.121	3-carboxypropan-1-aminium_Np	[NH3+]CCCC(O)=O	C4H10NO2	104.128	119	endogenous_metabolite	2016	bk_00110000000000110000000	4	16	29	111	22	I	I	I	I	344	344	1	0	6.03839	103.551	4.18389	9.52458	0.285714	-1.26051	3.76889	0	0	20.0433	2.629	0	0	0	0	0	0	0	0	0	0	20.0916	18.378	0	0	0	0	0	0	0	1.48033	0	0	0	0	0	0	5	0	0	15.3577	1.13503	0	0.288675	5.85265
62	homo-L-arginine_2Np_Om	N[C@@H](CCCCNC(N)=N)C(O)=O	C7H16N4O2	188.231	(2S)-6-{[amino(iminiumyl)methyl]amino}-2-azaniumylhexanoate_2Np_Om	NC(=[NH2+])NCCCC[C@H]([NH3+])C([O-])=O	C7H17N4O2	189.238	9085	endogenous_metabolite	2017	bk_00110000000000110000000	4	16	29	111	23	I	I	I	I	394	394	2	1	10.9845	106.631	7.58408	8.92882	0.307692	-2.77732	6.6697	0	0	69.5791	11.0609	0	0	0	0	0	0	0	0	0	0	20.3191	22.1636	0	0	0	0	0	0	0	4.68168	0.0205901	0	0	0	0	0	10	0	0	23.3419	3.07901	0	1.49578	3.2911
63	5-aminopentanoic_acid_Np	NCCCCC(O)=O	C5H11NO2	117.148	4-carboxybutan-1-aminium_Np	[NH3+]CCCCC(O)=O	C5H12NO2	118.155	138	endogenous_metabolite	2018	bk_00110000000000110000000	4	16	29	111	24	I	I	I	I	449	449	1	0	10.0709	99.5008	4.891	9.52458	0.25	-1.39642	4.74174	0	0	20.1907	2.57791	0	0	0	0	0	0	0	0	0	0	20.2444	18.5104	0	0	0	0	0	0	0	4.33863	0	0	0	0	0	0	6	0	0	0	1.38503	0	0.288675	0
64	2-phenylglycine_Np	NC(C(O)=O)C1=CC=CC=C1	C8H9NO2	151.165	carboxy(phenyl)methanaminium_Np	[NH3+]C(C(O)=O)C1=CC=CC=C1	C8H10NO2	152.172	3866	endogenous_metabolite	2019	bk_00110000000000110000000	4	16	29	111	26	I	I	I	I	458	458	1	0	27.0489	84.63	6.02667	8.97365	0.727273	-2.65269	3.27476	0	0	21.3006	3.36112	0	0	0	0	0	0	0	0	0	0	20.6595	18.7952	0	0	0	0	0	0	0	20.3126	0	0	0	0	0	0	4	1	1	20.7383	3.44497	0	1.68144	6.320425
65	L-isoleucine_Np	CC[C@H](C)[C@H](N)C(O)=O	C6H13NO2	131.175	(1S,2S)-1-carboxy-2-methylbutan-1-aminium_Np	CC[C@H](C)[C@H]([NH3+])C(O)=O	C6H14NO2	132.182	6306	endogenous_metabolite	2020	bk_00110000000000110000000	4	16	29	111	28	I	I	I	I	482	482	1	0	16.2992	96.254	5.92438	9.2791	0.222222	-1.64213	3.58406	0	0	21.03	3.06254	0	0	0	0	0	0	0	0	0	0	20.4594	18.6433	0	0	0	0	0	0	0	11.1122	0	0	0	0	0	0	7	0	0	18.5367	2.59309	0	1.8467	5.707425
66	4-guanidinobutanoic_acid_Np	NC(N)=NCCCC(O)=O	C5H11N3O2	145.162	{amino[(3-carboxypropyl)amino]methylidene}azanium_Np	NC(=[NH2+])NCCCC(O)=O	C5H12N3O2	146.169	500	endogenous_metabolite	2021	bk_00110000000000110000000	4	16	29	111	30	I	I	I	I	488	488	1	0	6.5324	102.031	5.63148	9.04917	0.4	-2.25157	5.18742	0	0	48.4129	7.82319	0	0	0	0	0	0	0	0	0	0	20.3723	18.6071	0	0	0	0	0	0	0	1.33071	0.0205901	0	0	0	0	0	7	0	0	35.4993	1.81295	0	0.57735	8.114925
67	leucine_Np	CC(C)CC(N)C(O)=O	C6H13NO2	131.175	1-carboxy-3-methylbutan-1-aminium_Np	CC(C)CC([NH3+])C(O)=O	C6H14NO2	132.182	857	endogenous_metabolite	2022	bk_00110000000000110000000	4	16	29	111	31	I	I	I	I	494	494	1	0	16.5644	95.4559	5.92438	8.91692	0.222222	-1.69697	3.58406	0	0	20.9094	3.04904	0	0	0	0	0	0	0	0	0	0	20.3946	18.5907	0	0	0	0	0	0	0	10.0914	0	0	0	0	0	0	7	0	0	18.3356	1.98126	0	1.41223	5.66515
68	L-norleucine_Np	CCCC[C@H](N)C(O)=O	C6H13NO2	131.175	(1S)-1-carboxypentan-1-aminium_Np	CCCC[C@H]([NH3+])C(O)=O	C6H14NO2	132.182	21236	endogenous_metabolite	2023	bk_00110000000000110000000	4	16	29	111	34	I	I	I	I	502	502	1	0	16.5614	96.184	5.76124	9.40424	0.222222	-1.55281	4.46711	0	0	20.8578	3.04171	0	0	0	0	0	0	0	0	0	0	20.365	18.5684	0	0	0	0	0	0	0	11.5684	0	0	0	0	0	0	7	0	0	18.2389	2.15109	0	1.20711	5.644
69	beta-leucine_Np	CC(C)[C@@H](N)CC(O)=O	C6H13NO2	131.175	(2S)-1-carboxy-3-methylbutan-2-aminium_Np	CC(C)[C@@H]([NH3+])CC(O)=O	C6H14NO2	132.182	439734	endogenous_metabolite	2024	bk_00110000000000110000000	4	16	29	111	40	I	I	I	I	521	521	1	0	14.5532	96.2101	5.92438	8.91692	0.222222	-1.70701	3.58406	0	0	21.1281	2.86071	0	0	0	0	0	0	0	0	0	0	20.3865	18.6051	0	0	0	0	0	0	0	7.92913	0	0	0	0	0	0	7	0	0	17.209	1.98126	0	1.41223	7.594275
70	phenylalanine_Np_Om	NC(CC1=CC=CC=C1)C(O)=O	C9H11NO2	165.192	2-azaniumyl-3-phenylpropanoate_Np_Om	[NH3+]C(CC1=CC=CC=C1)C([O-])=O	C9H11NO2	165.192	994	endogenous_metabolite	2025	bk_00110000000000110000000	4	16	29	111	41	I	I	I	I	521	521	1	1	30.6615	85.0721	6.69481	8.86739	0.666667	-2.77352	3.8752	0	0	21.1433	3.35222	0	0	0	0	0	0	0	0	0	0	20.4412	22.3016	0	0	0	0	0	0	0	23.1979	0	0	0	0	0	0	5	1	1	24.3574	3.56793	0	1.58305	9.104233
71	niacin_Np	OC(=O)C1=CC=CN=C1	C6H5NO2	123.111	3-carboxypyridin-1-ium_Np	OC(=O)C1=CC=C[NH+]=C1	C6H6NO2	124.118	938	endogenous_metabolite	2026	bk_11000000000000110000000	4	13	15	119	3	I	I	I	I	309	309	1	0	12.0712	80.9665	4.66486	9.12566	0.888889	-2.29373	2.47833	14.0974	1.68725	0	0	0	0	0	0	0	0	0	0	0	0	20.6332	18.8171	0	0	0	0	0	0	0	5.35481	0	0	0	0	0	0	2	1	1	0	2.59264	0	1.04044	0
72	3-pyridylacetic_acid_Np	OC(=O)CC1=CC=CN=C1	C7H7NO2	137.138	3-(carboxymethyl)pyridin-1-ium_Np	OC(=O)CC1=CC=C[NH+]=C1	C7H8NO2	138.145	108	endogenous_metabolite	2027	bk_11000000000000110000000	4	13	15	119	5	I	I	I	I	373	373	1	0	15.8059	77.1831	5.37197	8.98774	0.8	-2.4352	3.19525	14.2467	1.65724	0	0	0	0	0	0	0	0	0	0	0	0	20.6133	18.8115	0	0	0	0	0	0	0	7.05662	0	0	0	0	0	0	3	1	1	0	2.52948	0	0.642229	0
73	indole-3-carboxylic_acid	OC(=O)C1=CNC2=CC=CC=C12	C9H7NO2	161.16	indole-3-carboxylic_acid	OC(=O)C1=CNC2=CC=CC=C12	C9H7NO2	161.16	69867	endogenous_metabolite	2028	bk_00000011000000110000000	4	11	15	122	6	I	I	I	I	640	640	0	0	33.621	69.3152	6.24221	8.63481	0.916667	-2.96875	2.54882	0	0	0	0	0	0	13.361	1.78338	0	0	0	0	0	0	21.1283	19.224	0	0	0	0	0	0	0	25.2031	0	0	0	0	0	0	2	2	3	0	4.24491	0.0833333	1.88458	0
74	indole-3-acetic_acid	OC(=O)CC1=CNC2=CC=CC=C12	C10H9NO2	175.187	indole-3-acetic_acid	OC(=O)CC1=CNC2=CC=CC=C12	C10H9NO2	175.187	802	endogenous_metabolite	2029	bk_00000011000000110000000	4	11	15	122	7	I	I	I	I	678	678	0	0	37.7675	65.8144	6.94932	8.50661	0.846154	-3.07723	3.12396	0	0	0	0	0	0	13.5025	1.75336	0	0	0	0	0	0	20.9688	19.1032	0	0	0	0	0	0	0	29.2875	0	0	0	0	0	0	3	2	3	0	4.25577	0.119039	1.59476	0
75	3-indolepropionic_acid	OC(=O)CCC1=CNC2=CC=CC=C12	C11H11NO2	189.214	3-indolepropionic_acid	OC(=O)CCC1=CNC2=CC=CC=C12	C11H11NO2	189.214	3744	endogenous_metabolite	2030	bk_00000011000000110000000	4	11	15	122	8	I	I	I	I	741	741	0	0	42.1494	62.882	7.65643	8.51852	0.785714	-3.13542	3.73593	0	0	0	0	0	0	13.5913	1.73633	0	0	0	0	0	0	20.8927	19.0465	0	0	0	0	0	0	0	32.1388	0	0	0	0	0	0	4	2	3	0	4.59643	0.185108	1.66936	0
76	4-indol-3-ylbutanoic_acid	OC(=O)CCCC1=CNC2=CC=CC=C12	C12H13NO2	203.241	4-indol-3-ylbutanoic_acid	OC(=O)CCCC1=CNC2=CC=CC=C12	C12H13NO2	203.241	8617	endogenous_metabolite	2031	bk_00000011000000110000000	4	11	15	122	9	I	I	I	I	792	792	0	0	46.6038	60.3	8.36353	8.51852	0.733333	-3.18739	4.3804	0	0	0	0	0	0	13.6512	1.7259	0	0	0	0	0	0	20.8559	19.0199	0	0	0	0	0	0	0	35.8958	0	0	0	0	0	0	5	2	3	0	4.83801	0.23996	1.66936	0
77	tryptamine_Np	NCCC1=CNC2=CC=CC=C12	C10H12N2	160.22	2-(1H-indol-3-yl)ethan-1-aminium_Np	[NH3+]CCC1=CNC2=CC=CC=C12	C10H13N2	161.227	1150	endogenous_metabolite	2032	bk_00110011000000000000000	4	5	6	130	2	I	I	I	I	613	613	1	0	42.2414	49.3131	7.00807	8.99393	0.75	-1.88647	3.08946	0	0	20.8993	2.71857	0	0	13.6064	1.68225	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	34.2781	0	0	0	0	0	0	3	2	3	0	4.14109	0.0909384	1.38068	0
78	cotinine_Np	CN1C(CCC1=O)C1=CC=CN=C1	C10H12N2O	176.219	3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium_Np	CN1C(CCC1=O)C1=CC=C[NH+]=C1	C10H13N2O	177.226	408	endogenous_metabolite	2033	bk_11000000011000000000000	4	5	6	133	1	I	I	I	I	505	505	1	0	24.1249	57.6967	7.65643	8.70629	0.615385	-2.42859	3.3585	14.5231	1.65483	0	0	0	0	0	0	0	21.7356	12.2749	0	0	0	0	0	0	0	0	0	0	0	0	8.21553	0.303397	0	0	0	0	0	1	2	2	0	4.78359	0.101082	2.06728	0
79	3-methoxytyramine_Np	COC1=C(O)C=CC(CCN)=C1	C9H13NO2	167.208	2-(4-hydroxy-3-methoxyphenyl)ethan-1-aminium_Np	COC1=C(O)C=CC(CC[NH3+])=C1	C9H14NO2	168.215	1669	endogenous_metabolite	2034	bk_00110000000000001100000	4	1	2	138	1	I	I	I	I	547	547	1	0	33.0311	74.9553	7.20883	9.21506	0.5	-2.62361	4.20694	0	0	20.7528	2.75069	0	0	0	0	0	0	0	0	0	0	0	0	19.6724	4.87991	0	0	0	0	0	18	0	0	0	0	0	0	6	1	1	12.6215	3.69238	0	1.45394	5.851575
80	prostaglandin_B1	CCCCC[C@H](O)C=CC1=C(CCCCCCC(O)=O)C(=O)CC1	C20H32O4	336.472	prostaglandin_B1	CCCCC[C@H](O)C=CC1=C(CCCCCCC(O)=O)C(=O)CC1	C20H32O4	336.472	5280388	endogenous_metabolite	2035	bk_00000000000000110011000	4	0	1	144	1	I	I	I	I	978	978	0	0	65.1162	70.7623	14.9283	8.52878	0.333333	-4.21552	12.1525	0	0	0	0	0	0	0	0	0	0	0	0	0	0	20.9291	19.0761	0	0	12.0175	9.5446	0	0	0	45.5265	0	0	0	0	0	0	16	1	1	0	6.72886	0.496007	2.1371	0
81	lipoamide	NC(=O)CCCCC1CCSS1	C8H15NOS2	205.33	lipoamide	NC(=O)CCCCC1CCSS1	C8H15NOS2	205.33	863	endogenous_metabolite	2036	bk_00000000011100000000010	4	0	1	146	1	I	I	I	I	713	713	0	0	42.2922	57.9252	8.75508	8.99964	0.166667	0.113477	5.8876	0	0	0	0	0	0	0	0	0	20.8806	15.5107	3.09918	0	0	0	0	0	0	0	0	0	24.9179	0	34.8786	0	0	0	0	0	0	6	1	1	0	3.11859	0.0833333	0.721688	0
82	3-aminopiperidin-2-one_Np	NC1CCCNC1=O	C5H10N2O	114.148	2-oxopiperidin-3-aminium_Np	[NH3+]C1CCCNC1=O	C5H11N2O	115.155	5200225	endogenous_metabolite	2037	bk_00110000011100000000000	5	63	66	153	2	I	I	I	I	361	361	1	0	9.00042	97.1507	4.81403	9.17519	0.25	-1.17188	2.23909	0	0	20.9377	2.93129	0	0	0	0	0	20.8428	12.9526	1.60868	0	0	0	0	0	0	0	0	0	0	0	2.36088	0	0	0	0	0	0	1	1	1	10.133	2.54034	0	1.13807	3.0012
83	piperidine-2-carboxamide_Np	NC(=O)C1CCCCN1	C6H12N2O	128.175	2-carbamoylpiperidin-1-ium_Np	NC(=O)C1CCCC[NH2+]1	C6H13N2O	129.182	140623	endogenous_metabolite	2038	bk_00110000011100000000000	5	63	66	153	3	I	I	I	I	437	437	1	0	12.2031	85.0944	5.46873	9.12566	0.222222	-1.24583	2.93914	0	0	14.5267	2.08264	0	0	0	0	0	20.9551	15.5068	3.11603	0	0	0	0	0	0	0	0	0	0	0	5.26527	0	0	0	0	0	0	2	1	1	16.1585	2.59264	0	1.04044	5.4467
84	N-acetylputrescine_Np	CC(=O)NCCCCN	C6H14N2O	130.191	N-(4-azaniumylbutyl)acetamide_Np	CC(=O)NCCCC[NH3+]	C6H15N2O	131.198	122356	endogenous_metabolite	2039	bk_00110000011100000000000	5	63	66	153	4	I	I	I	I	451	451	1	0	13.5929	86.6828	5.94378	9.52458	0.222222	-1.36946	5.72175	0	0	20.3342	2.54139	0	0	0	0	0	20.69	13.0748	1.60106	0	0	0	0	0	0	0	0	0	0	0	3.84626	0.528792	0	0	0	0	0	7	0	0	2.20466	1.63503	0	0.288675	1.982025
85	niacinamide_Np	NC(=O)C1=CC=CN=C1	C6H6N2O	122.127	3-carbamoylpyridin-1-ium_Np	NC(=O)C1=CC=C[NH+]=C1	C6H7N2O	123.134	936	endogenous_metabolite	2040	bk_11000000011100000000000	5	48	49	155	3	I	I	I	I	432	432	1	0	13.2679	75.091	4.795	9.12566	0.888889	-2.11297	2.47833	14.1774	1.66725	0	0	0	0	0	0	0	20.8555	15.4071	3.27672	0	0	0	0	0	0	0	0	0	0	0	5.74502	0	0	0	0	0	0	2	1	1	0	2.59264	0	1.04044	0
86	3-(2,5-dioxo-1,3-diazolidin-4-yl)propanoic_acid_keto	OC(=O)CCC1NC(=O)NC1=O	C6H8N2O4	172.14	3-(2,5-dioxo-1,3-diazolidin-4-yl)propanoic_acid_keto	OC(=O)CCC1NC(=O)NC1=O	C6H8N2O4	172.14	782	endogenous_metabolite	2041	bk_00000000011100110000000	5	40	46	156	14	I	I	I	I	301	301	0	0	4.93184	106.486	6.16352	8.54329	0.5	-3.10566	3.52542	0	0	0	0	0	0	0	0	0	42.2726	25.2494	3.80265	0	0	20.5721	18.7539	0	0	0	0	0	0	0	0.703623	0.0205901	0	0	0	0	0	4	1	1	40.3676	3.39882	0	1.59002	7.978789
87	2-(acetylamino)propanoic_acid	CC(NC(C)=O)C(O)=O	C5H9NO3	131.131	2-(acetylamino)propanoic_acid	CC(NC(C)=O)C(O)=O	C5H9NO3	131.131	7345	endogenous_metabolite	2042	bk_00000000011100110000000	5	40	46	156	15	I	I	I	I	315	315	0	0	7.63211	98.2591	5.34106	8.91692	0.444444	-2.23758	3.3179	0	0	0	0	0	0	0	0	0	20.6565	12.676	1.78368	0	0	20.4924	18.6885	0	0	0	0	0	0	0	1.04712	0.403012	0	0	0	0	0	6	0	0	64.9332	1.98126	0	1.41223	15.2169
88	isovalerylglycine	CC(C)CC(=O)NCC(O)=O	C7H13NO3	159.185	isovalerylglycine	CC(C)CC(=O)NCC(O)=O	C7H13NO3	159.185	546304	endogenous_metabolite	2043	bk_00000000011100110000000	5	40	46	156	23	I	I	I	I	523	523	0	0	16.4101	91.361	6.75527	8.76896	0.363636	-2.53062	4.98304	0	0	0	0	0	0	0	0	0	21.2558	12.7473	1.78996	0	0	20.4471	18.6541	0	0	0	0	0	0	0	8.63001	0.0531172	0	0	0	0	0	8	0	0	66.631	2.11059	0	0.895168	15.41985
89	suberylglycine	OC(=O)CCCCCCC(=O)NCC(O)=O	C10H17NO5	231.248	suberylglycine	OC(=O)CCCCCCC(=O)NCC(O)=O	C10H17NO5	231.248	6453952	endogenous_metabolite	2044	bk_00000000011100110000000	5	40	46	156	24	I	I	I	I	529	529	0	0	19.6823	98.4441	9.06892	8.78086	0.375	-3.9309	9.1403	0	0	0	0	0	0	0	0	0	21.4922	12.731	1.82678	0	0	41.2266	37.5907	0	0	0	0	0	0	0	10.8456	0.0531172	0	0	0	0	0	12	0	0	68.6052	3.46521	0.0953615	0.985599	10.489833
90	phenylacetyl_L-glutamine	NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O	C13H16N2O4	264.281	phenylacetyl_L-glutamine	NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O	C13H16N2O4	264.281	92258	endogenous_metabolite	2045	bk_00000000011100110000000	5	40	46	156	26	I	I	I	I	550	550	0	0	34.667	88.3808	10.3347	8.24739	0.631579	-4.97295	7.52397	0	0	0	0	0	0	0	0	0	43.2458	28.2694	5.2971	0	0	21.4054	19.4066	0	0	0	0	0	0	0	22.3762	0.645075	0	0	0	0	0	10	1	1	112.056	5.22318	0.198507	2.04735	31.277444
91	phenylacetylglycine	OC(=O)CNC(=O)CC1=CC=CC=C1	C10H11NO3	193.202	phenylacetylglycine	OC(=O)CNC(=O)CC1=CC=CC=C1	C10H11NO3	193.202	68144	endogenous_metabolite	2046	bk_00000000011100110000000	5	40	46	156	29	I	I	I	I	565	565	0	0	31.2009	78.7401	7.56467	8.71943	0.714286	-3.61925	5.26166	0	0	0	0	0	0	0	0	0	21.6148	12.7644	1.85977	0	0	20.6138	18.786	0	0	0	0	0	0	0	22.4442	0.0531172	0	0	0	0	0	6	1	1	69.8201	3.69726	0.0920976	1.06599	15.928767
92	methylhippuric_acid	CC1=CC=CC=C1C(=O)NCC(O)=O	C10H11NO3	193.202	methylhippuric_acid	CC1=CC=CC=C1C(=O)NCC(O)=O	C10H11NO3	193.202	14566	endogenous_metabolite	2047	bk_00000000011100110110000	7	39	40	157	8	I	I	I	I	617	617	0	0	30.6619	79.3411	7.78022	8.66146	0.714286	-3.65969	4.64248	0	0	0	0	0	0	0	0	0	21.8678	12.7731	1.90199	0	0	20.6776	18.8362	0	4.38282	10.7106	0	0	0	0	20.4154	0.0531172	0	0	0	0	0	6	1	1	71.6334	4.10809	0.0694444	1.78835	16.210367
93	(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide	CC(C)(CO)[C@@H](O)C(=O)NCCCO	C9H19NO4	205.254	(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide	CC(C)(CO)[C@@H](O)C(=O)NCCCO	C9H19NO4	205.254	4678	endogenous_metabolite	2048	bk_00000000011100000001000	4	20	21	159	9	I	I	I	I	463	463	0	0	14.1155	97.2897	8.65567	8.93166	0.142857	-3.26982	6.08014	0	0	0	0	0	0	0	0	0	21.7419	12.936	1.77339	0	0	0	0	0	0	0	25.3923	0	0	0	5.73612	1.2161	0	0	0	0	0	12	0	0	169.076	4.26046	0	3.11702	48.729111
94	epinephrine_Np	CNC[C@H](O)C1=CC(O)=C(O)C=C1	C9H13NO3	183.207	[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl](methyl)azanium_Np	C[NH2+]C[C@H](O)C1=CC(O)=C(O)C=C1	C9H14NO3	184.214	5816	endogenous_metabolite	2049	bk_00110000000000001001000	4	6	7	162	1	I	I	I	I	470	470	1	0	16.8582	85.0998	7.4355	8.88832	0.461538	-3.11415	4.3397	0	0	14.2423	2.07754	0	0	0	0	0	0	0	0	0	0	0	0	39.0704	0	0	8.72389	0	0	0	8.27793	0.214792	0	0	0	0	0	7	1	1	57.1804	4.18749	0	2.10608	20.036571
95	7-methylxanthine	CN1C=NC2=C1C(=O)NC(=O)N2	C6H6N4O2	166.14	7-methylxanthine	CN1C=NC2=C1C(=O)NC(=O)N2	C6H6N4O2	166.14	68374	endogenous_metabolite	2050	bk_10000010011100000000000	5	1	3	162	1	I	I	I	I	444	444	0	0	11.5396	91.7082	6.28827	8.3825	0.75	-3.03776	2.30751	14.2996	0	0	0	0	0	12.0181	0	0	42.8429	25.4655	3.99632	0	0	0	0	0	0	0	0	0	0	0	8.86556	0.0205901	0	0	0	0	0	1	2	3	0	4.33053	0	2.12343	0
96	paraxanthine	CN1C=NC2=C1C(=O)N(C)C(=O)N2	C7H8N4O2	180.167	paraxanthine	CN1C=NC2=C1C(=O)N(C)C(=O)N2	C7H8N4O2	180.167	4687	endogenous_metabolite	2051	bk_10000010011100000000000	5	1	3	162	3	I	I	I	I	514	514	0	0	12.6578	87.3716	7.23549	8.3587	0.692308	-3.25814	2.55826	14.3474	0	0	0	0	0	12.0493	0	0	43.579	24.4576	1.99794	0	0	0	0	0	0	0	0	0	0	0	9.01695	0.125088	0.0205901	0	0	0	0	2	2	3	0	5.20277	0.0261891	3.03318	0
97	1-methylhistamine_2Np	CN1C=NC(CCN)=C1	C6H11N3	125.175	4-(2-azaniumylethyl)-1-methyl-1H-imidazol-3-ium_2Np	CN1C=[NH+]C(CC[NH3+])=C1	C6H13N3	127.19	3614	endogenous_metabolite	2052	bk_11110010000000000000000	5	1	2	165	2	I	I	I	I	527	527	2	0	13.6933	69.9972	5.72323	9.19484	0.555556	-1.3978	2.86695	14.4408	1.618	20.5316	2.64712	0	0	12.3106	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.52858	0	0	0	0	0	0	4	1	1	0	2.50034	0	0.777317	0
98	homocystine_2Np_Om	N[C@@H](CCSSCC[C@H](N)C(O)=O)C(O)=O	C8H16N2O4S2	268.35	(2S)-2-azaniumyl-4-{[(3S)-3-azaniumyl-3-carboxypropyl]disulfanyl}butanoate_2Np_Om	[NH3+][C@@H](CCSSCC[C@H]([NH3+])C([O-])=O)C(O)=O	C8H17N2O4S2	269.35	439579	endogenous_metabolite	2053	bk_00110000000000110000010	5	0	2	181	3	I	I	I	I	324	324	2	1	25.9128	106.461	10.5188	8.80848	0.25	-2.12677	8.82447	0	0	42.2162	6.61376	0	0	0	0	0	0	0	0	0	0	41.0051	41.0051	0	0	0	0	0	23.3967	0	21.8732	0	0	0	0	0	0	13	0	0	44.2701	4.34507	0.151781	2.41421	17.948
99	L-methionine_Np_Om	CSCC[C@H](N)C(O)=O	C5H11NO2S	149.21	(2S)-2-azaniumyl-4-(methylsulfanyl)butanoate_Np_Om	CSCC[C@H]([NH3+])C([O-])=O	C5H11NO2S	149.21	6137	endogenous_metabolite	2054	bk_00110000000000110000010	5	0	2	181	4	I	I	I	I	339	339	1	1	18.7971	98.532	6.23991	9.40424	0.222222	-0.863259	4.63927	0	0	20.7195	3.18879	0	0	0	0	0	0	0	0	0	0	20.1335	21.93	0	0	0	0	0	11.9008	0	15.715	0	0	0	0	0	0	7	0	0	22.4479	2.15109	0	1.20711	8.522533
100	L-dopa_Np_Om	N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O	C9H11NO4	197.19	(2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate_Np_Om	[NH3+][C@@H](CC1=CC(O)=C(O)C=C1)C([O-])=O	C9H11NO4	197.19	6047	endogenous_metabolite	2055	bk_00110000000000111000000	5	0	3	182	1	I	I	I	I	342	342	1	1	17.5143	102.158	7.43454	8.44489	0.571429	-3.84683	4.18736	0	0	21.1954	3.48194	0	0	0	0	0	0	0	0	0	0	20.4812	22.3695	38.8834	0	0	0	0	0	0	9.32594	0	0	0	0	0	0	7	1	1	72.668	4.54997	0	2.66405	30.527143
101	L-tyrosine_Np_Om	N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	C9H11NO3	181.191	(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate_Np_Om	[NH3+][C@@H](CC1=CC=C(O)C=C1)C([O-])=O	C9H11NO3	181.191	6057	endogenous_metabolite	2056	bk_00110000000000111000000	5	0	3	182	2	I	I	I	I	465	465	1	1	23.7898	94.4941	7.06467	8.59908	0.615385	-3.32817	4.02121	0	0	21.1658	3.40847	0	0	0	0	0	0	0	0	0	0	20.4588	22.3315	19.3532	0	0	0	0	0	0	13.6531	0	0	0	0	0	0	6	1	1	24.82	3.97862	0	1.9913	5.56042
102	o-tyrosine_Np_Om	NC(CC1=C(O)C=CC=C1)C(O)=O	C9H11NO3	181.191	2-azaniumyl-3-(2-hydroxyphenyl)propanoate_Np_Om	[NH3+]C(CC1=C(O)C=CC=C1)C([O-])=O	C9H11NO3	181.191	91482	endogenous_metabolite	2057	bk_00110000000000111000000	5	0	3	182	3	I	I	I	I	513	513	1	1	23.7688	95.2667	7.06467	8.70316	0.615385	-3.32218	4.02121	0	0	21.1845	3.45222	0	0	0	0	0	0	0	0	0	0	20.4709	22.3516	19.6409	0	0	0	0	0	0	14.3027	0	0	0	0	0	0	6	1	1	35.7264	4.10173	0.0392837	2.17512	8.48534
103	L-carnitine_Np	C[N+](C)(C)C[C@H](O)CC(O)=O	C7H16NO3	162.208	[(2R)-3-carboxy-2-hydroxypropyl]trimethylazanium_pNp	C[N+](C)(C)C[C@H](O)CC(O)=O	C7H16NO3	162.208	10918	endogenous_metabolite	2058	bk_00000000100000110001000	4	0	1	183	2	I	I	I	I	344	344	1	0	10.2582	86.7046	7.24145	7.97537	0.181818	-2.52223	3.80239	0	0	0	0	0	0	0	0	11.0501	0	0	0	0	0	20.6009	18.7861	0	0	0	8.41569	0	0	0	0.491747	0.491747	0.491747	0.284755	0	0	0	9	0	0	69.4627	1.83461	0	1.15908	23.4346
104	pyridoxal_Np	CC1=NC=C(CO)C(C=O)=C1O	C8H9NO3	167.164	4-formyl-3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-1-ium_Np	CC1=[NH+]C=C(CO)C(C=O)=C1O	C8H10NO3	168.171	1050	endogenous_metabolite	2059	bk_11000000000000001011000	5	0	2	185	1	I	I	I	I	484	484	1	0	9.7379	89.3339	6.66448	9.17424	0.666667	-3.14898	3.53218	14.2615	1.76913	0	0	0	0	0	0	0	0	0	0	0	0	0	0	19.7769	0	10.4604	8.45816	0	0	0	2.32163	0	0	0	0	0	0	5	1	1	53.8999	4.167	0	2.15596	13.64045
105	pyridoxine_Np	CC1=NC=C(CO)C(CO)=C1O	C8H11NO3	169.18	3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridin-1-ium_Np	CC1=[NH+]C=C(CO)C(CO)=C1O	C8H12NO3	170.187	1054	endogenous_metabolite	2060	bk_11000000000000001001000	4	0	2	185	2	I	I	I	I	510	510	1	0	10.0964	89.0522	6.8332	9.17424	0.5	-3.00358	3.72984	14.3093	1.75218	0	0	0	0	0	0	0	0	0	0	0	0	0	0	19.8482	0	0	17.1465	0	0	0	2.85735	0	0	0	0	0	0	6	1	1	90.8216	4.167	0	2.15596	19.858286
106	1-methyl-4-imidazoleacetic_acid_Np	CN1C=NC(CC(O)=O)=C1	C6H8N2O2	140.142	4-(carboxymethyl)-1-methyl-1H-imidazol-3-ium_Np	CN1C=[NH+]C(CC(O)=O)=C1	C6H9N2O2	141.149	75810	endogenous_metabolite	2061	bk_11000010000000110000000	5	0	1	188	1	I	I	I	I	348	348	1	0	10.6464	83.2862	5.66448	8.70752	0.7	-2.39109	2.8291	14.3104	1.72163	0	0	0	0	12.1928	0	0	0	0	0	0	0	20.601	18.7992	0	0	0	0	0	0	0	4.27922	0	0	0	0	0	0	4	1	1	31.7737	2.60815	0	0.986533	11.08386
107	6-dimethylaminopurine_Np	CN(C)C1=C2NC=NC2=NC=N1	C7H9N5	163.184	6-(dimethylamino)-9H-purin-1-ium_Np	CN(C)C1=C2N=CNC2=NC=[NH+]1	C7H10N5	164.191	3134	endogenous_metabolite	2062	bk_11001011000000000000000	5	0	1	190	1	I	I	I	I	536	536	1	0	17.0436	64.4927	6.99634	8.63481	0.75	-2.52619	2.70587	43.674	1.81683	0	0	12.3799	0	13.3982	1.80947	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.4897	0.280517	0.280517	0	0	0	0	3	2	3	0	4.23649	0.0833333	1.88458	0
108	7-methyladenine_Np	CN1C=NC2=NC=NC(N)=C12	C6H7N5	149.157	6-amino-7-methyl-7H-purin-1-ium_Np	CN1C=NC2=NC=[NH+]C(N)=C12	C6H8N5	150.164	71593	endogenous_metabolite	2063	bk_11001110000000000000000	5	0	1	191	1	I	I	I	I	475	475	1	0	15.3736	73.7799	6.07369	8.67462	0.818182	-2.38757	2.16034	43.2139	1.79421	0	0	16.0619	3.28456	12.2686	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15.0757	0	0	0	0	0	0	2	2	3	2.95002	4.08564	0	1.84231	1.979483
109	L-acetylcarnitine_Np	CC(=O)OC(CC(O)=O)C[N+](C)(C)C	C9H18NO4	204.245	[2-(acetyloxy)-3-carboxypropyl]trimethylazanium_pNp	CC(=O)OC(CC(O)=O)C[N+](C)(C)C	C9H18NO4	204.245	2	endogenous_metabolite	2064	bk_00000000100000110110000	5	0	1	192	1	I	I	I	I	486	486	1	0	11.8924	86.6462	9.11074	7.64563	0.285714	-3.49945	5.18789	0	0	0	0	0	0	0	0	11.0331	0	0	0	0	0	20.9511	19.0677	0	4.90181	10.6994	0	0	0	0	0.885197	0.445556	0.445556	0.445556	0	0	0	11	0	0	12.9175	2.51052	0	1.42154	6.82348
110	5-hydroxytryptophol	OCCC1=CNC2=CC=C(O)C=C12	C10H11NO2	177.203	5-hydroxytryptophol	OCCC1=CNC2=CC=C(O)C=C12	C10H11NO2	177.203	9061	endogenous_metabolite	2065	bk_00000011000000001001000	4	0	1	193	1	I	I	I	I	530	530	0	0	33.6325	65.6994	7.11804	8.71372	0.692308	-2.908	3.29784	0	0	0	0	0	0	13.5503	1.73642	0	0	0	0	0	0	0	0	19.7372	0	0	8.91803	0	0	0	23.213	0	0	0	0	0	0	4	2	3	0	4.4835	0.117949	1.73382	0
111	5-hydroxyindoleacetic_acid	OC(=O)CC1=CNC2=CC=C(O)C=C12	C10H9NO3	191.186	5-hydroxyindoleacetic_acid	OC(=O)CC1=CNC2=CC=C(O)C=C12	C10H9NO3	191.186	1826	endogenous_metabolite	2066	bk_00000011000000111000000	5	0	1	194	1	I	I	I	I	542	542	0	0	30.7126	79.7001	7.31918	8.2264	0.785714	-3.65217	3.34015	0	0	0	0	0	0	13.4186	1.78669	0	0	0	0	0	0	20.9912	19.11	19.7182	0	0	0	0	0	0	20.0047	0	0	0	0	0	0	4	2	3	0	4.59819	0.168554	1.94789	0
112	xanthurenic_acid	OC(=O)C1=NC2=C(O)C=CC=C2C(O)=C1	C10H7NO4	205.169	xanthurenic_acid	OC(=O)C1=CC(=O)C2=C(N1)C(O)=CC=C2	C10H7NO4	205.169	5699	endogenous_metabolite	2067	bk_00001100000000111010000	6	0	1	195	1	I	I	I	I	484	484	0	0	21.1029	91.9368	7.52032	8.20041	0.8	-4.32589	3.39374	0	0	0	0	12.9582	2.026	0	0	0	0	0	0	0	0	43.0628	19.1802	19.9111	0	11.4618	0	0	0	0	9.25669	0	0	0	0	0	0	3	2	3	71.8592	5.40093	0.210101	2.89443	12.282938
113	cytidine	NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	C9H13N3O5	243.219	cytidine	NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	C9H13N3O5	243.219	6175	endogenous_metabolite	2068	bk_00000000011100000101000	5	5	7	197	2	I	I	I	I	468	468	0	0	11.3917	105.784	8.80112	8.25071	0.352941	-4.55701	4.60684	0	0	0	0	0	0	0	0	0	21.9832	41.2337	3.39743	0	0	0	0	0	5.17401	0	25.1361	0	0	0	2.2908	2.06265	0	0	0	0	0	5	2	2	145.841	6.39535	0.19574	3.43322	35.23525
114	deoxycytidine	NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](CO)O1	C9H13N3O4	227.22	deoxycytidine	NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](CO)O1	C9H13N3O4	227.22	13711	endogenous_metabolite	2069	bk_00000000011100000101000	5	5	7	197	3	I	I	I	I	485	485	0	0	14.2513	98.9849	8.48367	8.30618	0.375	-4.03977	4.39855	0	0	0	0	0	0	0	0	0	21.9487	41.5696	3.35993	0	0	0	0	0	5.31174	0	17.366	0	0	0	2.35748	2.26503	0	0	0	0	0	4	2	2	60.2406	5.7125	0.176111	2.75396	10.2022
115	adenine_Np	NC1=C2NC=NC2=NC=N1	C5H5N5	135.13	6-amino-7H-purin-1-ium_Np	NC1=C2NC=NC2=NC=[NH+]1	C5H6N5	136.137	190	endogenous_metabolite	2070	bk_11001111000000000000000	6	3	5	199	2	I	I	I	I	465	465	1	0	13.5043	80.9853	5.12648	8.8583	0.9	-2.18946	1.90967	42.9534	1.78621	0	0	15.9506	3.26856	13.299	1.79543	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.0128	0	0	0	0	0	0	1	2	3	14.4555	3.68315	0	1.44018	4.127543
116	6-methyladenine_Np	CNC1=C2NC=NC2=NC=N1	C6H7N5	149.157	6-(methylamino)-7H-purin-1-ium_Np	CNC1=C2NC=NC2=NC=[NH+]1	C6H8N5	150.164	67955	endogenous_metabolite	2071	bk_11001111000000000000000	6	3	5	199	4	I	I	I	I	508	508	1	0	15.6152	71.2611	6.04913	9.0208	0.818182	-2.31658	2.46151	43.3581	1.79871	0	0	13.406	1.68428	13.4128	1.80343	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.2435	0.286326	0	0	0	0	0	2	2	3	10.2433	3.99758	0.051031	1.4295	3.819486
117	leucylproline_Np	CC(C)CC(N)C(=O)N1CCCC1C(O)=O	C11H20N2O3	228.292	1-(2-carboxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-aminium_Np	CC(C)CC([NH3+])C(=O)N1CCCC1C(O)=O	C11H21N2O3	229.299	3977067	endogenous_metabolite	2072	bk_00110000011000110000000	6	1	2	206	1	I	I	I	I	570	570	1	0	23.9693	95.7059	9.97851	8.27406	0.25	-3.15196	5.51914	0	0	22.0801	3.23637	0	0	0	0	0	22.2181	11.6969	0	0	0	21.3376	19.3726	0	0	0	0	0	0	0	9.87204	1.72768	0	0	0	0	0	9	1	1	48.4057	4.89727	0.037037	2.7763	24.3475
118	imidazoleacetic_acid_Np	OC(=O)CC1=CN=CN1	C5H6N2O2	126.115	4-(carboxymethyl)-1H-imidazol-3-ium_Np	OC(=O)CC1=CNC=[NH+]1	C5H7N2O2	127.122	96215	endogenous_metabolite	2073	bk_11000011000000110000000	6	0	2	218	1	I	I	I	I	339	339	1	0	8.51702	90.0908	4.71727	8.98774	0.777778	-2.15737	2.63201	14.1923	1.70913	0	0	0	0	13.133	1.65689	0	0	0	0	0	0	20.4851	18.7037	0	0	0	0	0	0	0	2.77704	0	0	0	0	0	0	3	1	1	31.1816	2.27948	0	0.642228	9.1202
119	urocanic_acid_Np	OC(=O)C=CC1=CNC=N1	C6H6N2O2	138.126	4-(2-carboxyeth-1-en-1-yl)-1H-imidazol-3-ium_Np	OC(=O)C=CC1=CNC=[NH+]1	C6H7N2O2	139.133	1178	endogenous_metabolite	2074	bk_11000011000000110000000	6	0	2	218	2	I	I	I	I	481	481	1	0	13.9947	82.5851	5.16486	8.99964	0.9	-2.57378	3.16572	14.2548	1.72251	0	0	0	0	13.1705	1.66548	0	0	0	0	0	0	20.442	18.6598	0	0	0	0	0	0	0	4.67196	0	0	0	0	0	0	3	1	1	31.2761	2.62701	0	0.721688	7.7956
120	tryptophan_Np	NC(CC1=CNC2=CC=CC=C12)C(O)=O	C11H12N2O2	204.229	1-carboxy-2-(1H-indol-3-yl)ethan-1-aminium_Np	[NH3+]C(CC1=CNC2=CC=CC=C12)C(O)=O	C11H13N2O2	205.236	1148	endogenous_metabolite	2075	bk_00110011000000110000000	6	0	2	219	1	I	I	I	I	554	554	1	0	38.8413	78.794	8.23378	8.38626	0.733333	-3.44202	3.93982	0	0	21.5961	3.36545	0	0	13.4729	1.74883	0	0	0	0	0	0	20.9112	19.0025	0	0	0	0	0	0	0	30.6488	0	0	0	0	0	0	5	2	3	21.2798	5.29422	0.195929	2.53558	4.268183
121	coproporphyrin_I_2Np	CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(CCC(O)=O)=C3C	C36H38N4O8	654.72	5,10,15,20-tetrakis(2-carboxyethyl)-4,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene-21,22-diium_2Np	CC1=C(CCC(O)=O)/C2=C/C3=[NH+]/C(=C\C4=[NH+]\C(=C/C5=C(C)C(CCC(O)=O)=C(N5)\C=C\1/N\2)\C(CCC(O)=O)=C4C)/C(CCC(O)=O)=C3C	C36H40N4O8	656.735	68271	endogenous_metabolite	2076	bk_00110011000000110000000	6	0	2	219	2	I	I	I	I	866	866	2	0	89.5546	81.2986	27.3881	4.61341	0.666667	-11.9707	14.4808	0	0	30.7832	4.19551	0	0	27.8355	4.19551	0	0	0	0	0	0	88.2562	79.8741	0	0	0	0	0	0	0	50.7425	0	0	0	0	0	0	20	5	20	0	17.2511	3.42345	8.69291	0
122	xanthine	O=C1NC2=C(NC=N2)C(=O)N1	C5H4N4O2	152.113	xanthine	O=C1NC2=C(N=CN2)C(=O)N1	C5H4N4O2	152.113	1188	endogenous_metabolite	2077	bk_10000011011100000000000	6	0	1	220	1	I	I	I	I	326	326	0	0	9.6371	97.3321	5.34106	8.56618	0.818182	-2.79979	2.05656	14.1622	0	0	0	0	0	13.0869	1.85858	0	42.4906	25.3761	3.97379	0	0	0	0	0	0	0	0	0	0	0	7.7389	0.0205901	0	0	0	0	0	0	2	3	0	3.92805	0	1.7213	0
123	7-methylguanine	CN1C=NC2=C1C(=O)N=C(N)N2	C6H7N5O	165.156	7-methylguanine	CN1C=NC2=C1C(=O)NC(N)=N2	C6H7N5O	165.156	11361	endogenous_metabolite	2078	bk_10001010011100000000000	6	0	1	222	1	I	I	I	I	480	480	0	0	11.524	87.9503	6.40459	8.3825	0.75	-2.90139	2.30751	14.3641	0	0	0	14.3199	0	12.0701	0	0	21.7174	28.653	5.35954	0	0	0	0	0	0	0	0	0	0	0	13.3217	0	0	0	0	0	0	2	2	3	0	4.33053	0	2.12343	0
124	ethenodeoxyadenosine_Np	OC[C@H]1OC(C[C@@H]1O)N1C=NC2=C1N=CN1C=CN=C21	C12H13N5O3	275.268	3-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f]purin-9-ium_pNp	OC[C@H]1OC(C[C@@H]1O)N1C=NC2=C1N=CN1C=C[NH+]=C21	C12H14N5O3	276.275	71221844	endogenous_metabolite	2079	bk_00110000100000000101000	5	0	1	223	1	I	I	I	I	505	505	1	0	16.5437	81.962	10.5472	7.77866	0.5	-4.72278	4.48433	0	0	55.7454	1.87206	0	0	0	0	10.8596	0	0	0	0	0	0	0	0	5.6904	0	18.1745	0	0	0	4.29033	2.20195	0.990749	0	0	0	0	3	4	7	62.9667	8.28647	1.06938	3.69169	10.4229
125	histamine_2Np	NCCC1=CNC=N1	C5H9N3	111.148	4-(2-azaniumylethyl)-1H-imidazol-3-ium_2Np	[NH3+]CCC1=CNC=[NH+]1	C5H11N3	113.163	774	endogenous_metabolite	2080	bk_11110011000000000000000	6	0	1	224	1	I	I	I	I	524	524	2	0	11.3488	78.2281	4.77602	9.47506	0.625	-1.21484	2.71378	14.3227	1.6055	20.4157	2.63488	0	0	13.2369	1.58578	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.72956	0	0	0	0	0	0	3	1	1	0	2.17167	0	0.433013	0
126	riboflavin	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(=O)NC(=O)C1=N2	C17H20N4O6	376.369	riboflavin	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(=O)NC(=O)C1=N2	C17H20N4O6	376.369	493570	endogenous_metabolite	2081	bk_00001000011100000001000	5	0	1	225	1	I	I	I	I	537	537	0	0	30.2646	96.5645	14.748	7.04306	0.518519	-7.3062	7.34852	0	0	0	0	26.631	0	0	0	0	44.8049	26.797	2.16498	0	0	0	0	0	0	0	33.3799	0	0	0	22.8112	0.231622	0	0	0	0	0	11	3	6	332.849	10.3828	1.18815	5.8158	37.132067
127	L-thyronine_Np_Om	NC(CC1=CC=C(OC2=CC=C(O)C=C2)C=C1)C(O)=O	C15H15NO4	273.288	2-azaniumyl-3-[4-(4-hydroxyphenoxy)phenyl]propanoate_Np_Om	[NH3+]C(CC1=CC=C(OC2=CC=C(O)C=C2)C=C1)C([O-])=O	C15H15NO4	273.288	102544	endogenous_metabolite	2082	bk_00110000000000111100000	6	0	1	227	1	I	I	I	I	589	589	1	1	52.7426	82.0261	10.7823	7.9515	0.7	-5.25992	6.29379	0	0	21.4963	3.50513	0	0	0	0	0	0	0	0	0	0	20.7317	22.6559	19.6169	5.51052	0	0	0	0	0	30.62	0	0	0	0	0	0	8	2	2	26.2218	6.61161	0.478674	2.80435	4.831683
128	indolelactic_acid	OC(CC1=CNC2=CC=CC=C12)C(O)=O	C11H11NO3	205.213	indolelactic_acid	OC(CC1=CNC2=CC=CC=C12)C(O)=O	C11H11NO3	205.213	92904	endogenous_metabolite	2083	bk_00000011000000110001000	5	0	1	228	1	I	I	I	I	622	622	0	0	38.189	76.5043	7.97388	8.38626	0.733333	-3.76216	3.93982	0	0	0	0	0	0	13.5007	1.76967	0	0	0	0	0	0	20.9737	19.065	0	0	0	7.90096	0	0	0	30.3296	0	0	0	0	0	0	5	2	3	74.8229	5.29422	0.195928	2.53558	12.448129
129	melatonin	COC1=CC=C2NC=C(CCNC(C)=O)C2=C1	C13H16N2O2	232.283	melatonin	COC1=CC=C2NC=C(CCNC(C)=O)C2=C1	C13H16N2O2	232.283	896	endogenous_metabolite	2084	bk_00000011011100000100000	6	0	1	229	1	I	I	I	I	662	662	0	0	51.4712	56.6664	10.0401	8.42275	0.647059	-3.75641	5.22669	0	0	0	0	0	0	13.6817	1.76157	0	21.2697	13.2653	1.72324	0	0	0	0	0	5.20574	0	0	0	0	0	33.2222	0.461133	0	0	0	0	0	7	2	3	0	5.60419	0.348984	2.11801	0
130	stanozolol_Np	C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC5=NNC=C5C[C@]4(C)[C@H]3CC[C@]12C	C21H32N2O	328.5	(1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-7-ium_Np	C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC5=[NH+]NC=C5C[C@]4(C)[C@H]3CC[C@]12C	C21H33N2O	329.507	25249	endogenous_metabolite	2085	bk_11000011000000000001000	5	0	1	234	1	I	I	I	I	966	966	1	0	73.3007	42.4527	15.4908	6.14454	0.208333	-2.60724	4.80555	14.9804	1.70431	0	0	0	0	13.5822	1.68617	0	0	0	0	0	0	0	0	0	0	0	10.5721	0	0	0	39.3163	0	0	0	0	0	0	4	5	15	0	11.187	1.9278	8.39229	0
131	N6-acetyl-L-lysine_Np_Om	CC(=O)NCCCC[C@H](N)C(O)=O	C8H16N2O3	188.227	(2S)-2-azaniumyl-6-acetamidohexanoate_Np_Om	CC(=O)NCCCC[C@H]([NH3+])C([O-])=O	C8H16N2O3	188.227	92832	endogenous_metabolite	2086	bk_00110000011100110000000	7	3	6	237	5	I	I	I	I	323	323	1	1	14.4771	101.842	7.83763	8.92882	0.307692	-2.8504	6.56243	0	0	20.9836	3.26052	0	0	0	0	0	20.8344	13.0011	1.6617	0	0	20.3391	22.1836	0	0	0	0	0	0	0	4.77496	0.483106	0	0	0	0	0	10	0	0	23.4519	3.07901	0	1.49578	4.404783
132	N-alpha-acetyllysine_Np	CC(=O)NC(CCCCN)C(O)=O	C8H16N2O3	188.227	5-carboxy-5-acetamidopentan-1-aminium_Np	CC(=O)NC(CCCC[NH3+])C(O)=O	C8H17N2O3	189.234	192590	endogenous_metabolite	2087	bk_00110000011100110000000	7	3	6	237	6	I	I	I	I	383	383	1	0	14.1631	99.8096	7.87659	9.05255	0.307692	-2.80404	6.70551	0	0	20.541	2.67167	0	0	0	0	0	21.0274	12.77	1.81892	0	0	21.0086	19.1009	0	0	0	0	0	0	0	4.97514	0.387715	0	0	0	0	0	10	0	0	68.7985	2.89543	0	1.25452	13.466486
133	L-aspartyl-L-phenylalanine_Np	N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O	C13H16N2O5	280.28	(1S)-2-carboxy-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}ethan-1-aminium_Np	[NH3+][C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O	C13H17N2O5	281.287	93078	endogenous_metabolite	2088	bk_00110000011100110000000	7	3	6	237	9	I	I	I	I	577	577	1	0	31.6325	98.0347	10.7819	8.0932	0.6	-5.47322	7.60875	0	0	21.7338	3.62915	0	0	0	0	0	21.9056	12.5281	2.01423	0	0	42.3242	38.3736	0	0	0	0	0	0	0	22.9582	0.180996	0	0	0	0	0	11	1	1	190.184	5.79276	0.162481	2.71632	43.8348
134	pantothenic_acid	CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O	C9H17NO5	219.237	pantothenic_acid	CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O	C9H17NO5	219.237	6613	endogenous_metabolite	2089	bk_00000000011100110001000	6	0	4	250	1	I	I	I	I	473	473	0	0	11.9031	103.011	8.85681	8.45624	0.266667	-3.94097	5.91592	0	0	0	0	0	0	0	0	0	21.7372	12.7456	1.84701	0	0	20.6222	18.7895	0	0	0	16.7006	0	0	0	5.53542	0.228258	0	0	0	0	0	12	0	0	189.482	4.43838	0	3.40569	47.7913
135	taurocholic_acid_Om	C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C26H45NO7S	515.71	2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonate_Om	C[C@H](CCC(=O)NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C26H44NO7S	514.7	6675	endogenous_metabolite	2090	bk_00000000011100110001000	6	0	4	250	2	I	I	I	I	657	657	0	1	64.609	91.7485	22.1737	5.07522	0.114286	-5.43963	9.85661	0	0	0	0	0	0	0	0	0	22.642	12.9504	1.88058	0	0	42.1804	23.1138	0	0	0	32.0406	0	0	0	37.1007	0.124808	0	0	0	0	0	15	4	10	63.7089	13.3663	1.83016	8.91312	8.071842
136	glycocholic_acid	C[C@H](CCC(=O)NCC(O)=O)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C26H43NO6	465.631	glycocholic_acid	C[C@H](CCC(=O)NCC(O)=O)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C26H43NO6	465.631	439604	endogenous_metabolite	2091	bk_00000000011100110001000	6	0	4	250	3	I	I	I	I	789	789	0	0	65.3334	84.5508	20.3726	5.84981	0.121212	-6.03078	9.30404	0	0	0	0	0	0	0	0	0	22.5146	12.9129	1.8636	0	0	21.1522	19.2214	0	0	0	32.0774	0	0	0	37.5287	0.0531172	0	0	0	0	0	14	4	10	74.6806	12.9794	1.82216	8.45179	8.234925
137	glycodeoxycholate	CC(CCC(=O)NCC(O)=O)C1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C	C26H43NO5	449.632	glycodeoxycholate	CC(CCC(=O)NCC(O)=O)C1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C	C26H43NO5	449.632	440688	endogenous_metabolite	2092	bk_00000000011100110001000	6	0	4	250	4	I	I	I	I	937	937	0	0	74.3664	75.8441	20.0551	6.04539	0.125	-5.31806	9.08643	0	0	0	0	0	0	0	0	0	22.5046	12.9402	1.85368	0	0	21.1461	19.2204	0	0	0	21.3648	0	0	0	46.0457	0.0531172	0	0	0	0	0	13	4	10	74.432	12.6189	1.85094	8.05969	9.8478
138	guanine_Np	NC1=NC(=O)C2=C(NC=N2)N1	C5H5N5O	151.129	2-amino-6-oxo-6,9-dihydro-1H-purin-7-ium_Np	NC1=NC2=C([NH+]=CN2)C(=O)N1	C5H6N5O	152.136	764	endogenous_metabolite	2093	bk_11001011011100000000000	8	0	2	252	1	I	I	I	I	311	311	1	0	5.65284	93.9832	5.51016	8.56618	0.818182	-2.62279	2.13944	14.2143	1.83397	0	0	14.273	0	13.1513	1.82858	0	21.4749	28.542	5.31337	0	0	0	0	0	0	0	0	0	0	0	3.31898	0	0	0	0	0	0	1	2	3	20.1784	3.92805	0	1.7213	2.579544
139	3-methylhistidine_2Np_Om	CN1C=NC=C1CC(N)C(O)=O	C7H11N3O2	169.184	5-(2-azaniumyl-2-carboxyethyl)-1-methyl-1H-imidazol-3-ium_2Np_Om	CN1C=[NH+]C=C1CC([NH3+])C([O-])=O	C7H12N3O2	170.191	64969	endogenous_metabolite	2094	bk_11110010000000110000000	7	0	2	253	1	I	I	I	I	318	318	2	1	10.764	96.4895	6.90997	8.70316	0.583333	-2.78614	3.57283	14.1967	1.67506	21.1524	3.39217	0	0	12.0495	0	0	0	0	0	0	0	20.4447	22.3099	0	0	0	0	0	0	0	4.53327	0	0	0	0	0	0	6	1	1	26.4444	3.85172	0	2.17512	7.51784
140	1-methylhistidine_2Np_Om	CN1C=NC(CC(N)C(O)=O)=C1	C7H11N3O2	169.184	4-(2-azaniumyl-2-carboxyethyl)-1-methyl-1H-imidazol-3-ium_2Np_Om	CN1C=[NH+]C(CC([NH3+])C([O-])=O)=C1	C7H12N3O2	170.191	92105	endogenous_metabolite	2095	bk_11110010000000110000000	7	0	2	253	2	I	I	I	I	335	335	2	1	11.1994	96.4738	6.90997	8.58717	0.583333	-2.79023	3.57283	14.2545	1.7235	21.1033	3.38774	0	0	12.102	0	0	0	0	0	0	0	20.4135	22.2738	0	0	0	0	0	0	0	4.41297	0	0	0	0	0	0	6	1	1	62.0262	3.64661	0	1.92735	28.1628
141	nicotinuric_acid_Np	OC(=O)CNC(=O)C1=CC=CN=C1	C8H8N2O3	180.163	3-[(carboxymethyl)carbamoyl]pyridin-1-ium_Np	OC(=O)CNC(=O)C1=CC=C[NH+]=C1	C8H9N2O3	181.17	68499	endogenous_metabolite	2096	bk_11000000011100110000000	7	0	1	254	1	I	I	I	I	443	443	1	0	13.1812	88.6571	6.78022	8.83541	0.769231	-3.51117	4.56016	14.1969	1.7234	0	0	0	0	0	0	0	21.607	12.6922	1.90399	0	0	20.577	18.7512	0	0	0	0	0	0	0	5.51693	0.0531172	0	0	0	0	0	5	1	1	70.4219	3.65393	0.0680414	1.3089	13.791157
142	L-5-hydroxytryptophan_Np_Om	N[C@@H](CC1=CNC2=CC=C(O)C=C12)C(O)=O	C11H12N2O3	220.228	(2S)-2-azaniumyl-3-(5-hydroxy-1H-indol-3-yl)propanoate_Np_Om	[NH3+][C@@H](CC1=CNC2=CC=C(O)C=C12)C([O-])=O	C11H12N2O3	220.228	439280	endogenous_metabolite	2097	bk_00110011000000111000000	7	0	1	256	1	I	I	I	I	501	501	1	1	31.0549	91.7516	8.56467	8.10605	0.6875	-4.04093	4.05224	0	0	21.4935	3.51545	0	0	13.3482	1.79237	0	0	0	0	0	0	20.7065	22.6276	19.7557	0	0	0	0	0	0	20.7827	0	0	0	0	0	0	6	2	3	26.2364	5.63664	0.242443	2.88871	4.148514
143	pyridoxamine_2Np	CC1=NC=C(CO)C(CN)=C1O	C8H12N2O2	168.196	4-(azaniumylmethyl)-3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-1-ium_2Np	CC1=[NH+]C=C(CO)C(C[NH3+])=C1O	C8H14N2O2	170.211	1052	endogenous_metabolite	2098	bk_11110000000000001001000	6	0	1	257	1	I	I	I	I	501	501	2	0	10.5156	91.1365	7.0931	9.17424	0.5	-2.68936	3.72984	14.2815	1.73135	21.0577	3.01975	0	0	0	0	0	0	0	0	0	0	0	0	19.8082	0	0	8.50941	0	0	0	2.99246	0	0	0	0	0	0	6	1	1	18.23	4.167	0	2.15596	4.965267
144	5-methoxytryptophan_Np_Om	COC1=CC=C2NC=C(C[C@H](N)C(O)=O)C2=C1	C12H14N2O3	234.255	(2S)-2-azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate_Np_Om	COC1=CC=C2NC=C(C[C@H]([NH3+])C([O-])=O)C2=C1	C12H14N2O3	234.255	151018	endogenous_metabolite	2099	bk_00110011000000110100000	7	0	1	258	1	I	I	I	I	554	554	1	1	43.3386	84.8235	9.52571	8.2905	0.647059	-4.22769	4.66564	0	0	21.5943	3.52285	0	0	13.4279	1.79645	0	0	0	0	0	0	20.7874	22.7185	0	5.06608	0	0	0	0	0	29.5072	0	0	0	0	0	0	7	2	3	26.4933	6.06041	0.296592	2.98423	4.869367
145	histidine_2Np_Om	NC(CC1=CN=CN1)C(O)=O	C6H9N3O2	155.157	4-(2-azaniumyl-2-carboxyethyl)-1H-imidazol-3-ium_2Np_Om	[NH3+]C(CC1=CNC=[NH+]1)C([O-])=O	C6H10N3O2	156.164	773	endogenous_metabolite	2100	bk_11110011000000110000000	8	0	1	267	1	I	I	I	I	325	325	2	1	9.14467	101.734	5.96276	8.86739	0.636364	-2.56644	3.38006	14.1365	1.711	20.9874	3.3755	0	0	13.0626	1.66256	0	0	0	0	0	0	20.3251	22.1698	0	0	0	0	0	0	0	2.92189	0	0	0	0	0	0	5	1	1	61.1203	3.31793	0	1.58305	23.2215
146	flavin_mononucleotide_Om	CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2	C17H21N4O9P	456.348	10-[5-(hydrogen_phosphonooxy)-2,3,4-trihydroxypentyl]-7,8-dimethyl-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione_Om	CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)COP(O)([O-])=O)C1=NC(=O)NC(=O)C1=N2	C17H20N4O9P	455.34	710	endogenous_metabolite	2101	bk_00001000011100110001000	7	0	1	268	1	I	I	I	I	479	479	0	1	29.372	99.7229	17.3143	5.76619	0.483871	-8.16257	8.64896	0	0	0	0	26.4753	0	0	0	0	44.9323	26.7031	2.19288	0	0	21.0209	42.0417	0	0	0	24.8439	0	0	0	22.3327	0.231622	0	0	0	0	0	14	3	6	342.909	11.0885	1.27789	6.49676	29.988333
147	adenosine_Np	NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1	C10H13N5O4	267.245	6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-1-ium_Np	NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=[NH+]1	C10H14N5O4	268.252	60961	endogenous_metabolite	2102	bk_11001110000000000101000	7	0	1	269	1	I	I	I	I	489	489	1	0	16.3277	101.558	9.84009	8.04008	0.473684	-4.85868	4.64985	43.3093	1.88024	0	0	16.1363	3.45663	11.9276	0	0	0	0	0	0	0	0	0	0	5.39921	0	25.9837	0	0	0	18.5276	0	0	0	0	0	0	5	3	4	126.056	7.75854	0.560558	3.98464	34.74
148	biocytin_Np	N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(O)=O	C16H28N4O4S	372.48	(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}-2-azaniumylhexanoate_Np_Om	[NH3+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([O-])=O	C16H28N4O4S	372.48	83814	endogenous_metabolite	2103	bk_00110000011100110000010	8	0	1	270	1	I	I	I	I	522	522	1	1	39.1838	93.5607	15.2382	7.83774	0.24	-4.34734	10.2222	0	0	21.3253	3.33532	0	0	0	0	0	43.9574	40.0422	5.29494	0	0	20.6326	22.5339	0	0	0	0	0	12.3372	0	20.9254	4.60454	0.0205901	0	0	0	0	14	2	3	24.7056	8.0152	0.493285	3.29009	2.494982
149	thiamine_2Np	CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N	C12H17N4OS	265.35	4-amino-5-{[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl}-2-methylpyrimidin-1-ium_pNp_Np	CC1=C(CCO)SC=[N+]1CC1=C[NH+]=C(C)N=C1N	C12H18N4OS	266.36	1130	endogenous_metabolite	2104	bk_11001100100000000001001	7	0	1	271	1	I	I	I	I	545	545	2	0	32.2742	59.9058	11.4198	8.31316	0.611111	-3.15581	5.81345	29.3118	1.76841	0	0	16.3761	3.33963	0	0	11.2745	0	0	0	0	0	0	0	0	0	0	9.18678	0	0	12.1782	6.8919	3.26657	0	0	0	0	0	8	2	2	0	6.2695	0.339557	2.85869	0
150	deacetyldiltiazem_Np	COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1O	C20H24N2O3S	372.48	{2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]ethyl}dimethylazanium_Np	COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CC[NH+](C)C)C(=O)[C@@H]1O	C20H25N2O3S	373.49	91638	endogenous_metabolite	2105	bk_00110000011000000101010	7	0	1	272	1	I	I	I	I	741	741	1	0	70.9585	55.351	16.1234	7.62789	0.538462	-5.05579	8.32814	0	0	11.7285	1.13031	0	0	0	0	0	23.5284	12.1981	0	0	0	0	0	0	5.21002	0	9.75603	0	12.0065	0	48.5193	0.199928	0.199928	0.150387	0	0	0	8	3	4	52.2826	9.42438	1.04961	4.19572	17.374333
151	hematoporphyrin_2Np	CC(O)C1=C(C)C2=N\C\1=C/C1=C(C)C(CCC(O)=O)=C(N1)\C=C1/N\C(=C/C3=N/C(=C\2)/C(C(C)O)=C3C)C(C)=C1CCC(O)=O	C34H38N4O6	598.7	5,9-bis(2-carboxyethyl)-15,20-bis(1-hydroxyethyl)-4,10,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene-21,22-diium_2Np	CC(O)C1=C(C)C2=[NH+]\C\1=C/C1=C(C)C(CCC(O)=O)=C(N1)\C=C1/N\C(=C/C3=[NH+]/C(=C\2)/C(C(C)O)=C3C)C(C)=C1CCC(O)=O	C34H40N4O6	600.715	11103	endogenous_metabolite	2106	bk_00110011000000110001000	7	0	1	273	1	I	I	I	I	892	892	2	0	88.6594	74.5919	25.8979	4.82657	0.636364	-10.3019	12.4298	0	0	30.7379	4.12114	0	0	27.8676	4.15782	0	0	0	0	0	0	44.0607	39.8925	0	0	0	19.9297	0	0	0	51.0147	0	0	0	0	0	0	18	5	20	0	16.3772	3.18848	8.89475	0
152	guanosine	NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1	C10H13N5O5	283.244	guanosine	NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1	C10H13N5O5	283.244	6802	endogenous_metabolite	2107	bk_10001010011100000101000	8	0	2	277	1	I	I	I	I	449	449	0	0	12.8534	107.031	10.171	7.74796	0.45	-5.35753	4.78505	14.3525	0	0	0	14.4111	0	11.7684	0	0	22.1224	28.7106	5.60812	0	0	0	0	0	5.34725	0	25.7542	0	0	0	17.083	0	0	0	0	0	0	5	3	4	119.294	8.0103	0.603155	4.26973	21.288267
153	deoxyguanosine	NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1	C10H13N5O4	267.245	deoxyguanosine	NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1	C10H13N5O4	267.245	187790	endogenous_metabolite	2108	bk_10001010011100000101000	8	0	2	277	2	I	I	I	I	458	458	0	0	15.3805	101.053	9.85353	7.80343	0.473684	-4.8362	4.56071	14.4291	0	0	0	14.4878	0	11.9999	0	0	22.1033	28.7898	5.55187	0	0	0	0	0	5.48498	0	17.7116	0	0	0	17.6892	0	0	0	0	0	0	4	3	4	62.0275	7.32745	0.55226	3.59046	7.983231
154	7-methylguanosine_Np	CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2	C11H16N5O5	298.278	2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-oxo-6,7-dihydro-1H-9lambda5-purin-9-ylium_pNp	CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2	C11H16N5O5	298.278	445404	endogenous_metabolite	2109	bk_00001010111100000101000	8	0	1	280	1	I	I	I	I	496	496	1	0	11.4415	101.773	11.171	7.55238	0.428571	-5.53256	5.11993	0	0	0	0	14.5692	0	12.0371	0	10.4254	22.4049	28.9017	5.59477	0	0	0	0	0	5.48447	0	26.2317	0	0	0	3.97281	2.08786	0	0	0	0	0	6	3	4	117.18	8.3486	0.564171	4.63083	16.8915
155	5-methylthioadenosine_2Np	CSCC1OC(C(O)C1O)N1C=NC2=C(N)N=CN=C12	C11H15N5O3S	297.33	9-{3,4-dihydroxy-5-[(methylsulfanyl)methyl]oxolan-2-yl}-6-iminiumyl-6,9-dihydro-3H-purin-1-ium_2Np	CSCC1OC(C(O)C1O)N1C=NC2=C1NC=[NH+]C2=[NH2+]	C11H17N5O3S	299.35	149	endogenous_metabolite	2110	bk_10001110000000000101010	7	0	1	281	1	I	I	I	I	550	550	2	0	29.3726	93.4172	11.6704	8.01321	0.45	-3.74809	5.54305	14.4444	0	0	0	49.367	7.20562	11.9789	0	0	0	0	0	0	0	0	0	0	5.71963	0	18.1709	0	11.9935	0	26.221	0.0575629	0	0	0	0	0	5	3	4	94.4528	7.89363	0.631979	3.93582	32.833
156	dAMP_2Np_Om	NC1=C2N=CN(C3CC(O)C(COP(O)(O)=O)O3)C2=NC=N1	C10H14N5O6P	331.225	9-{5-[(hydrogen_phosphonooxy)methyl]-4-hydroxyoxolan-2-yl}-6-iminiumyl-6,9-dihydro-3H-purin-1-ium_2Np_Om	OC1CC(OC1COP(O)([O-])=O)N1C=NC2=C1NC=[NH+]C2=[NH2+]	C10H15N5O6P	332.232	621	endogenous_metabolite	2111	bk_10001110000000110101000	8	0	5	282	4	I	I	I	I	301	301	2	1	14.4576	100.936	12.1418	6.81868	0.454545	-5.05385	5.8131	14.3897	0	0	0	49.2388	7.27964	11.9541	0	0	0	0	0	0	0	20.9404	41.8807	0	5.50931	0	8.8993	0	0	0	13.2653	0.0575629	0	0	0	0	0	6	3	4	44.3666	7.81644	0.732772	4.00656	20.495643
157	cyclic_AMP_Np_Om	NC1=C2N=CN([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)C2=NC=N1	C10H12N5O6P	329.209	9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-9H-purin-1-ium_Np_Om	NC1=C2N=CN([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)C2=NC=[NH+]1	C10H12N5O6P	329.209	6076	endogenous_metabolite	2112	bk_11001110000000110101000	9	0	5	282	5	I	I	I	I	416	416	1	1	15.6172	101.368	11.9203	6.79724	0.454545	-5.07713	4.84693	43.3393	1.90939	0	0	16.1663	3.51492	11.9057	0	0	0	0	0	0	0	21.7105	23.8186	0	5.59727	0	9.02862	0	0	0	18.2845	0	0	0	0	0	0	3	4	6	24.1439	8.92229	1.03462	4.82641	9.216154
158	carnosine_Np	NCCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O	C9H14N4O3	226.236	4-[(2S)-2-(3-azaniumylpropanamido)-2-carboxyethyl]-1H-imidazol-3-ium_2Np	[NH3+]CCC(=O)N[C@@H](CC1=CNC=[NH+]1)C(O)=O	C9H16N4O3	228.251	439224	endogenous_metabolite	2113	bk_11110011011100110000000	11	0	1	284	1	I	I	I	I	411	411	2	0	11.5858	99.87	8.82419	8.72281	0.5625	-3.84817	6.358	14.3321	1.76197	20.6553	2.93791	0	0	13.1581	1.70124	0	21.5561	12.7356	1.92025	0	0	21.307	19.3307	0	0	0	0	0	0	0	2.97831	0.228258	0	0	0	0	0	9	1	1	125.615	4.54023	0.058077	1.77451	41.7061
159	homocysteine_Np_Om	NC(CCS)C(O)=O	C4H9NO2S	135.18	1-carboxy-3-sulfanylpropan-1-aminium_Np	[NH3+]C(CCS)C(O)=O	C4H10NO2S	136.19	778	endogenous_metabolite	2114	bk_00110000000000110000010	5	0	0	256	1	I	I	I	I	466	466	1	0	14.5291	95.4313	5.39577	9.40424	0.25	-1.37698	3.76875	0	0	20.6501	3.07838	0	0	0	0	0	0	0	0	0	0	20.2151	18.439	0	0	0	0	0	14.1635	0	11.5427	0	0	0	0	0	0	6	0	0	18.1721	1.88209	0	1.20711	5.671
160	gamma-glutamylcysteine_Np_Om	N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O	C8H14N2O5S	250.27	(2S)-2-azaniumyl-4-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}butanoate_Np_Om	[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C([O-])=O	C8H14N2O5S	250.27	123938	endogenous_metabolite	2115	bk_00110000011100110000010	8	0	0	257	1	I	I	I	I	304	304	1	1	14.0819	107.665	9.40497	8.69077	0.375	-4.07523	7.22751	0	0	21.0562	3.49269	0	0	0	0	0	21.5351	12.5452	1.93374	0	0	41.3432	41.3058	0	0	0	0	0	14.1719	0	8.97062	0.55417	0	0	0	0	0	12	0	0	112.739	4.42518	0	2.64553	34.097889
161	N,N-dimethylformamide	CN(C)C=O	C3H7NO	73.095	N,N-dimethylformamide	CN(C)C=O	C3H7NO	73.095	6228	endogenous_metabolite	2116	bk_00000000011000000000000	2	13	15	11	1	I	I	I	I	276	201	0	0	5.45293	72.5	3.43281	9.55146	0.4	-0.943869	1.90548	0	0	0	0	0	0	0	0	0	19.9029	11.9168	0	0	0	0	0	0	0	0	0	0	0	0	0.423178	0.423178	0.0575629	0	0	0	0	3	0	0	0	0.816497	0	0.408248	0
162	urea	NC(N)=O	CH4N2O	60.056	urea	NC(N)=O	CH4N2O	60.056	1176	endogenous_metabolite	2117	bk_00000000011100000000000	3	62	76	39	1	I	I	I	I	227	152	0	0	0.411802	105	2.06295	9.26795	0.5	-0.701772	0.9761	0	0	0	0	0	0	0	0	0	19.4723	29.4446	6.20556	0	0	0	0	0	0	0	0	0	0	0	0.0205901	0	0	0	0	0	0	2	0	0	0	0	0	0	0
163	allantoin	NC(=O)NC1NC(=O)NC1=O	C4H6N4O3	158.117	allantoin	NC(=O)NC1NC(=O)NC1=O	C4H6N4O3	158.117	204	endogenous_metabolite	2118	bk_00000000011100000000000	3	62	76	39	3	I	I	I	I	243	168	0	0	1.63206	108.167	5.37945	8.53139	0.545455	-2.88718	2.84304	0	0	0	0	0	0	0	0	0	62.6699	52.641	9.27568	0	0	0	0	0	0	0	0	0	0	0	0.0205901	0.0205901	0	0	0	0	0	3	1	1	71.4364	3.05816	0	1.51542	19.941545
164	N-methylformamide	CNC=O	C2H5NO	59.068	N-methylformamide	CNC=O	C2H5NO	59.068	31254	endogenous_metabolite	2119	bk_00000000011100000000000	3	62	76	39	5	I	I	I	I	276	201	0	0	3.01428	83.7963	2.4856	10	0.5	-0.642749	2.63	0	0	0	0	0	0	0	0	0	19.5348	12.7223	1.52361	0	0	0	0	0	0	0	0	0	0	0	0.423178	0.0575629	0	0	0	0	0	2	0	0	0	0.5	0	0	0
165	uracil	O=C1NC=CC(=O)N1	C4H4N2O2	112.088	uracil	O=C1NC=CC(=O)N1	C4H4N2O2	112.088	1174	endogenous_metabolite	2120	bk_00000000011100000000000	3	62	76	39	9	I	I	I	I	288	213	0	0	6.92976	93.6392	3.9712	9.03726	0.75	-1.98932	1.85185	0	0	0	0	0	0	0	0	0	41.3385	25.2091	3.70314	0	0	0	0	0	0	0	0	0	0	0	1.23784	0.0205901	0	0	0	0	0	0	1	1	0	2.19858	0	0.741582	0
166	dihydrouracil	O=C1CCNC(=O)N1	C4H6N2O2	114.104	dihydrouracil	O=C1CCNC(=O)N1	C4H6N2O2	114.104	649	endogenous_metabolite	2121	bk_00000000011100000000000	3	62	76	39	11	I	I	I	I	290	215	0	0	3.92074	98.9359	4.23071	9.03726	0.5	-1.6929	2.01987	0	0	0	0	0	0	0	0	0	41.4766	25.4764	3.56946	0	0	0	0	0	0	0	0	0	0	0	0.3183	0.0205901	0	0	0	0	0	0	1	1	0	2.19858	0	0.741582	0
167	2-amino-3-phosphonopropionic_acid_Np_2Om	NC(CP(O)(O)=O)C(O)=O	C3H8NO5P	169.073	2-azaniumyl-3-hydrogen_phosphonopropanoate_Np_2Om	[NH3+]C(CP(O)([O-])=O)C([O-])=O	C3H7NO5P	168.065	3857	endogenous_metabolite	2122	bk_00110000000000110000000	4	16	29	111	3	I	I	I	I	222	147	1	2	1.30974	113.264	5.91341	8.13524	0.3	-1.58428	3.00522	0	0	20.4173	3.63763	0	0	0	0	0	0	0	0	0	0	40.0875	62.0909	0	0	0	0	0	0	0	0.0906034	0	0	0	0	0	0	7	0	0	118.126	2.07242	0	1.77066	32.234714
168	taurine_Np_Om	NCCS(O)(=O)=O	C2H7NO3S	125.14	2-azaniumylethane-1-sulfonate_Np_Om	[NH3+]CCS([O-])(=O)=O	C2H7NO3S	125.14	1123	endogenous_metabolite	2123	bk_00110000000000110000000	4	16	29	111	5	I	I	I	I	236	161	1	1	1.00258	119.14	4.57081	8.75	0.285714	-0.272425	2.13093	0	0	19.7986	2.94783	0	0	0	0	0	0	0	0	0	0	39.6738	21.6338	0	0	0	0	0	0	0	0.124808	0	0	0	0	0	0	4	0	0	29.3709	1	0	0.75	11.8788
169	L-aspartic_acid_Np_Om	N[C@@H](CC(O)=O)C(O)=O	C4H7NO4	133.103	(2S)-2-azaniumyl-3-carboxypropanoate_Np_Om	[NH3+][C@@H](CC(O)=O)C([O-])=O	C4H7NO4	133.103	5960	endogenous_metabolite	2124	bk_00110000000000110000000	4	16	29	111	6	I	I	I	I	241	166	1	1	1.72155	116.642	4.66352	8.91692	0.444444	-2.38118	3.15859	0	0	20.4035	3.45967	0	0	0	0	0	0	0	0	0	0	39.9766	39.9991	0	0	0	0	0	0	0	0.180996	0	0	0	0	0	0	6	0	0	98.3414	1.98126	0	1.41223	34.236833
170	dimethylglycine_Np_Om	CN(C)CC(O)=O	C4H9NO2	103.121	2-(dimethylazaniumyl)acetate_Np_Om	C[NH+](C)CC([O-])=O	C4H9NO2	103.121	673	endogenous_metabolite	2125	bk_00110000000000110000000	4	16	29	111	7	I	I	I	I	246	171	1	1	2.8676	90.9274	4.5236	9.03726	0.285714	-1.42644	2.57742	0	0	11.2835	1.09688	0	0	0	0	0	0	0	0	0	0	20.039	21.7649	0	0	0	0	0	0	0	0.166761	0.166761	0.0531172	0	0	0	0	5	0	0	22.88	0.942809	0	0.471405	8.74
171	diaminopimelic_acid_2Np_Om	NC(CCCC(N)C(O)=O)C(O)=O	C7H14N2O4	190.199	2,6-diazaniumyl-6-carboxyhexanoate_2Np_Om	[NH3+]C(CCCC([NH3+])C([O-])=O)C(O)=O	C7H15N2O4	191.206	865	endogenous_metabolite	2126	bk_00110000000000110000000	4	16	29	111	8	I	I	I	I	250	175	2	1	8.36306	115.075	7.36219	8.80848	0.307692	-3.12871	5.62887	0	0	41.8454	6.55925	0	0	0	0	0	0	0	0	0	0	40.7016	40.7016	0	0	0	0	0	0	0	3.30613	0	0	0	0	0	0	10	0	0	43.2357	3.59507	0	2.41421	17.666143
172	D-glutamic_acid_Np_Om	N[C@H](CCC(O)=O)C(O)=O	C5H9NO4	147.13	(2R)-2-azaniumyl-4-carboxybutanoate_Np_Om	[NH3+][C@H](CCC(O)=O)C([O-])=O	C5H9NO4	147.13	23327	endogenous_metabolite	2127	bk_00110000000000110000000	4	16	29	111	9	I	I	I	I	253	178	1	1	3.9581	114.5	5.37063	8.92882	0.4	-2.56114	3.96962	0	0	20.6151	3.36962	0	0	0	0	0	0	0	0	0	0	40.2825	40.3172	0	0	0	0	0	0	0	0.599299	0	0	0	0	0	0	7	0	0	43.4799	2.33743	0	1.49578	8.8621
173	L-proline_Np	OC(=O)[C@@H]1CCCN1	C5H9NO2	115.132	(2S)-2-carboxypyrrolidin-1-ium_Np	OC(=O)[C@@H]1CCC[NH2+]1	C5H10NO2	116.139	145742	endogenous_metabolite	2128	bk_00110000000000110000000	4	16	29	111	10	I	I	I	I	260	185	1	0	7.75007	94.736	4.63148	9.12566	0.25	-1.31147	2.23909	0	0	14.308	2.12014	0	0	0	0	0	0	0	0	0	0	20.5801	18.7918	0	0	0	0	0	0	0	1.92709	0	0	0	0	0	0	2	1	1	19.5342	2.34264	0	1.04044	5.9673
174	L-alpha-aminobutyric_acid_Np	CC[C@H](N)C(O)=O	C4H9NO2	103.121	(1S)-1-carboxypropan-1-aminium_Np	CC[C@H]([NH3+])C(O)=O	C4H10NO2	104.128	80283	endogenous_metabolite	2129	bk_00110000000000110000000	4	16	29	111	11	I	I	I	I	278	203	1	0	8.17803	103.708	4.34703	9.43111	0.285714	-1.30178	2.71185	0	0	20.4677	3.00104	0	0	0	0	0	0	0	0	0	0	20.0901	18.3418	0	0	0	0	0	0	0	4.51618	0	0	0	0	0	0	5	0	0	17.4934	1.78202	0	1.27614	5.4967
175	2-aminoisobutyric_acid_Np	CC(C)(N)C(O)=O	C4H9NO2	103.121	1-carboxy-1-methylethan-1-aminium_Np	CC(C)([NH3+])C(O)=O	C4H10NO2	104.128	6119	endogenous_metabolite	2130	bk_00110000000000110000000	4	16	29	111	13	I	I	I	I	287	212	1	0	7.61983	103.466	4.56257	8.53993	0.285714	-1.51051	1.59607	0	0	20.676	3.03021	0	0	0	0	0	0	0	0	0	0	20.1807	18.4098	0	0	0	0	0	0	0	1.87385	0	0	0	0	0	0	5	0	0	17.8235	1.73205	0	2.59808	5.573075
176	aminoadipic_acid_Np_Om	N[C@@H](CCCC(O)=O)C(O)=O	C6H11NO4	161.157	(2S)-2-azaniumyl-5-carboxypentanoate_Np_Om	[NH3+][C@@H](CCCC(O)=O)C([O-])=O	C6H11NO4	161.157	92136	endogenous_metabolite	2131	bk_00110000000000110000000	4	16	29	111	14	I	I	I	I	288	213	1	1	7.32572	111.98	6.07774	8.92882	0.363636	-2.72057	4.81158	0	0	20.7625	3.31854	0	0	0	0	0	0	0	0	0	0	40.5074	40.5495	0	0	0	0	0	0	0	2.48091	0	0	0	0	0	0	8	0	0	23.4659	2.57901	0	1.49578	4.444717
177	guanidoacetic_acid_Np	NC(=N)NCC(O)=O	C3H7N3O2	117.108	{amino[(carboxymethyl)amino]methylidene}azanium_Np	NC(=[NH2+])NCC(O)=O	C3H8N3O2	118.115	763	endogenous_metabolite	2132	bk_00110000000000110000000	4	16	29	111	15	I	I	I	I	291	216	1	0	1.3249	107.517	4.21727	9.04917	0.5	-1.94821	3.39057	0	0	47.5801	8.02235	0	0	0	0	0	0	0	0	0	0	20.1058	18.3644	0	0	0	0	0	0	0	0.0531172	0.0205901	0	0	0	0	0	5	0	0	102.137	1.32137	0	0.57735	16.073125
178	creatine_Np_Om	CN(CC(O)=O)C(N)=N	C4H9N3O2	131.135	2-{[amino(iminiumyl)methyl](methyl)amino}acetate_Np_Om	CN(CC([O-])=O)C(N)=[NH2+]	C4H9N3O2	131.135	586	endogenous_metabolite	2133	bk_00110000000000110000000	4	16	29	111	16	I	I	I	I	297	222	1	1	2.7325	104.965	5.12552	8.91692	0.444444	-2.2461	3.28591	0	0	46.9134	6.39422	0	0	0	0	0	0	0	0	0	0	20.1148	21.8962	0	0	0	0	0	0	0	0.188278	0.0531172	0.0205901	0	0	0	0	6	0	0	67.3516	1.98126	0	1.41223	14.436
179	quinolinic_acid_Np_Om	OC(=O)C1=CC=CN=C1C(O)=O	C7H5NO4	167.12	3-carboxypyridin-1-ium-2-carboxylate_Np_Om	OC(=O)C1=CC=C[NH+]=C1C([O-])=O	C7H5NO4	167.12	1066	endogenous_metabolite	2134	bk_11000000000000110000000	4	13	15	119	1	I	I	I	I	252	177	1	1	9.48807	101.645	5.90401	8.72823	0.833333	-3.5773	3.20519	13.7664	1.93412	0	0	0	0	0	0	0	0	0	0	0	0	41.4901	41.4901	0	0	0	0	0	0	0	4.01099	0	0	0	0	0	0	4	1	1	104.169	3.58747	0	1.94267	38.762333
180	phosphorylcholine_Np_Om	C[N+](C)(C)CCOP(O)(O)=O	C5H15NO4P	184.151	2-(trimethylazaniumyl)ethyl_hydrogen_phosphate_pNp_Om	C[N+](C)(C)CCOP(O)([O-])=O	C5H14NO4P	183.144	1014	endogenous_metabolite	2135	bk_00000000100000110000000	3	0	1	148	1	I	I	I	I	234	159	1	1	7.91146	83.0103	7.87503	7.5	0.0909091	-1.7898	3.53894	0	0	0	0	0	0	0	0	11.0418	0	0	0	0	0	20.4325	40.8649	0	0	0	0	0	0	0	0.45445	0.45445	0.45445	0.146215	0	0	0	9	0	0	0	1.85355	0	1.5	0
181	2-(acetylamino)butanedioic_acid	CC(=O)NC(CC(O)=O)C(O)=O	C6H9NO5	175.14	2-(acetylamino)butanedioic_acid	CC(=O)NC(CC(O)=O)C(O)=O	C6H9NO5	175.14	65065	endogenous_metabolite	2136	bk_00000000011100110000000	5	40	46	156	8	I	I	I	I	251	176	0	0	4.82447	108.886	6.40363	8.56523	0.5	-3.45313	4.70429	0	0	0	0	0	0	0	0	0	20.845	12.4637	1.91781	0	0	41.3181	37.5686	0	0	0	0	0	0	0	0.316547	0.180996	0	0	0	0	0	8	0	0	209.302	2.49112	0	1.46859	49.117333
182	N-acetyl-L-glutamine	CC(=O)NC(CCC(N)=O)C(O)=O	C7H12N2O4	188.183	N-acetyl-L-glutamine	CC(=O)NC(CCC(N)=O)C(O)=O	C7H12N2O4	188.183	182230	endogenous_metabolite	2137	bk_00000000011100110000000	5	40	46	156	10	I	I	I	I	277	202	0	0	8.14933	104.623	7.24087	8.57714	0.461538	-3.46122	5.52098	0	0	0	0	0	0	0	0	0	41.786	27.9602	5.14855	0	0	20.953	19.0405	0	0	0	0	0	0	0	0.719545	0.352137	0	0	0	0	0	9	0	0	101.722	2.83177	0	1.54319	29.329222
183	L-pyroglutamic_acid	OC(=O)C1CCC(=O)N1	C5H7NO3	129.115	L-pyroglutamic_acid	OC(=O)C1CCC(=O)N1	C5H7NO3	129.115	7405	endogenous_metabolite	2138	bk_00000000011100110000000	5	40	46	156	11	I	I	I	I	287	212	0	0	5.8983	103.25	4.75527	8.84545	0.444444	-2.05313	2.24393	0	0	0	0	0	0	0	0	0	20.8558	12.7871	1.78368	0	0	20.6047	18.7886	0	0	0	0	0	0	0	0.834047	0	0	0	0	0	0	2	1	1	38.9676	2.67818	0	1.3896	9.54825
184	phosphoserine_Np_2Om	N[C@@H](COP(O)(O)=O)C(O)=O	C3H8NO6P	185.072	(2S)-2-azaniumyl-3-(hydrogen_phosphonooxy)propanoate_Np_2Om	[NH3+][C@@H](COP(O)([O-])=O)C([O-])=O	C3H7NO6P	184.064	68841	endogenous_metabolite	2139	bk_00110000000000110000000	4	1	2	164	1	I	I	I	I	207	132	1	2	1.30974	111.628	6.32166	8.15424	0.272727	-2.26453	3.67941	0	0	20.4967	3.68213	0	0	0	0	0	0	0	0	0	0	40.088	62.0333	0	0	0	0	0	0	0	0.0906034	0	0	0	0	0	0	8	0	0	65.1529	2.48775	0	1.95711	9.792613
185	L-cystine_2Np_2Om	N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O	C6H12N2O4S2	240.29	(2R)-2-azaniumyl-3-{[(2R)-2-azaniumyl-2-carboxyethyl]disulfanyl}propanoate_2Np_2Om	[NH3+][C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=O	C6H12N2O4S2	240.29	67678	endogenous_metabolite	2140	bk_00110000000000110000010	5	0	2	181	1	I	I	I	I	243	168	2	2	17.2723	112.548	9.06561	8.80848	0.285714	-1.94015	6.93244	0	0	41.7984	6.88645	0	0	0	0	0	0	0	0	0	0	40.5495	44.2631	0	0	0	0	0	22.4644	0	17.3549	0	0	0	0	0	0	11	0	0	49.2649	3.84507	0	2.41421	22.503
186	allocystathionine_2Np_2Om	NC(CCSCC(N)C(O)=O)C(O)=O	C7H14N2O4S	222.26	2-azaniumyl-4-[(2-azaniumyl-2-carboxyethyl)sulfanyl]butanoate_2Np_Om	[NH3+]C(CCSCC([NH3+])C(O)=O)C([O-])=O	C7H15N2O4S	223.27	834	endogenous_metabolite	2141	bk_00110000000000110000010	5	0	2	181	2	I	I	I	I	246	171	2	1	15.0318	111.859	8.58694	8.80848	0.285714	-2.72536	6.76929	0	0	41.9822	6.63751	0	0	0	0	0	0	0	0	0	0	40.8143	40.8143	0	0	0	0	0	11.3955	0	12.5236	0	0	0	0	0	0	11	0	0	43.9867	3.84507	0	2.41421	17.920429
187	glycerophosphocholine_Np_Om	C[N+](C)(C)CCOP(O)(=O)OC[C@H](O)CO	C8H21NO6P	258.23	(2-{[(2R)-2,3-dihydroxypropyl_phosphono]oxy}ethyl)trimethylazanium_pNp_Om	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO	C8H20NO6P	257.223	439285	endogenous_metabolite	2142	bk_00000000100000110001000	4	0	1	183	1	I	I	I	I	235	160	1	1	8.94122	92.6409	10.7221	7.61212	0.0625	-3.31501	6.53743	0	0	0	0	0	0	0	0	11.0133	0	0	0	0	0	21.4816	23.546	0	0	0	15.4407	0	0	0	0.43137	0.43137	0.43137	0.168832	0.150387	0	0	14	0	0	140.037	3.79117	0.0541266	2.44991	22.397125
188	serine_Np_Om	NC(CO)C(O)=O	C3H7NO3	105.093	2-azaniumyl-3-hydroxypropanoate_Np_Om	[NH3+]C(CO)C([O-])=O	C3H7NO3	105.093	617	endogenous_metabolite	2143	bk_00110000000000110001000	5	1	7	205	1	I	I	I	I	238	163	1	1	1.30974	115.605	3.75527	9.43111	0.285714	-1.59841	2.54399	0	0	20.0927	3.28229	0	0	0	0	0	0	0	0	0	0	19.7079	21.4563	0	0	0	6.76889	0	0	0	0.0906034	0	0	0	0	0	0	5	0	0	80.2098	1.78202	0	1.27614	40.395
189	hydroxyproline_Np	OC1CNC(C1)C(O)=O	C5H9NO3	131.131	2-carboxy-4-hydroxypyrrolidin-1-ium_Np	OC1C[NH2+]C(C1)C(O)=O	C5H10NO3	132.138	825	endogenous_metabolite	2144	bk_00110000000000110001000	5	1	7	205	2	I	I	I	I	241	166	1	0	3.45976	105.431	4.94894	8.84545	0.222222	-1.83321	2.42809	0	0	14.139	2.27014	0	0	0	0	0	0	0	0	0	0	20.6146	18.7985	0	0	0	8.25537	0	0	0	0.403395	0	0	0	0	0	0	3	1	1	20.9629	2.67818	0	1.3896	4.2642
190	L-threonine_Np_Om	C[C@@H](O)[C@H](N)C(O)=O	C4H9NO3	119.12	(2S,3R)-2-azaniumyl-3-hydroxybutanoate_Np_Om	C[C@@H](O)[C@H]([NH3+])C([O-])=O	C4H9NO3	119.12	6288	endogenous_metabolite	2145	bk_00110000000000110001000	5	1	7	205	4	I	I	I	I	245	170	1	1	4.33411	113.155	4.62552	9.06706	0.25	-1.83964	2.63727	0	0	20.4237	3.31979	0	0	0	0	0	0	0	0	0	0	19.9183	21.7067	0	0	0	6.78046	0	0	0	1.14877	0	0	0	0	0	0	6	0	0	83.1978	2.10313	0	1.82137	41.2596
191	L-homoserine_Np_Om	N[C@@H](CCO)C(O)=O	C4H9NO3	119.12	(2S)-2-azaniumyl-4-hydroxybutanoate_Np_Om	[NH3+][C@@H](CCO)C([O-])=O	C4H9NO3	119.12	12647	endogenous_metabolite	2146	bk_00110000000000110001000	5	1	7	205	5	I	I	I	I	249	174	1	1	2.83316	113.445	4.46238	9.40424	0.25	-1.78405	3.3993	0	0	20.4139	3.23879	0	0	0	0	0	0	0	0	0	0	19.9157	21.6918	0	0	0	7.52602	0	0	0	0.534503	0	0	0	0	0	0	6	0	0	80.6692	1.88209	0	1.20711	36.2098
192	L-asparagine_Np_Om	N[C@@H](CC(N)=O)C(O)=O	C4H8N2O3	132.119	(2S)-2-azaniumyl-3-carbamoylpropanoate_Np_Om	NC(=O)C[C@H]([NH3+])C([O-])=O	C4H8N2O3	132.119	6267	endogenous_metabolite	2147	bk_00110000011100110000000	7	3	6	237	1	I	I	I	I	240	165	1	1	1.96759	115.125	4.79366	8.91692	0.444444	-2.27011	3.15859	0	0	20.4835	3.39967	0	0	0	0	0	20.2898	14.9457	3.26367	0	0	19.9646	21.7685	0	0	0	0	0	0	0	0.180996	0	0	0	0	0	0	6	0	0	73.6758	1.98126	0	1.41223	24.883333
193	glutamine_Np_Om	NC(CCC(N)=O)C(O)=O	C5H10N2O3	146.146	2-azaniumyl-4-carbamoylbutanoate_Np_Om	NC(=O)CCC([NH3+])C([O-])=O	C5H10N2O3	146.146	738	endogenous_metabolite	2148	bk_00110000011100110000000	7	3	6	237	2	I	I	I	I	246	171	1	1	4.70544	112.796	5.50077	8.92882	0.4	-2.43099	3.96962	0	0	20.6706	3.32796	0	0	0	0	0	20.4483	15.1016	3.21124	0	0	20.0973	21.9142	0	0	0	0	0	0	0	0.708952	0	0	0	0	0	0	7	0	0	39.5718	2.33743	0	1.49578	8.417417
194	glycyl-glycine_Np	NCC(=O)NCC(O)=O	C4H8N2O3	132.119	2-(2-azaniumylacetamido)acetic_acid_Np	[NH3+]CC(=O)NCC(O)=O	C4H9N2O3	133.126	11163	endogenous_metabolite	2149	bk_00110000011100110000000	7	3	6	237	4	I	I	I	I	293	218	1	0	1.82619	109.372	4.88503	9.28315	0.444444	-2.18736	4.13404	0	0	20.1097	3.02687	0	0	0	0	0	20.5016	12.3531	1.78958	0	0	20.1752	18.4134	0	0	0	0	0	0	0	0.0531172	0.0531172	0	0	0	0	0	6	0	0	74.7085	1.93374	0	0.781474	27.372
195	cytidine_monophosphate_Om	NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	C9H14N3O8P	323.198	[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl_hydrogen_phosphate_Om	NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O	C9H13N3O8P	322.19	6131	endogenous_metabolite	2150	bk_00000000011100110101000	7	0	2	266	1	I	I	I	I	248	173	0	1	10.0908	106.881	11.3675	6.97384	0.333333	-5.30883	5.90853	0	0	0	0	0	0	0	0	0	22.0987	41.0282	3.46299	0	0	20.8628	41.7256	0	5.14637	0	16.4599	0	0	0	2.21639	2.07316	0	0	0	0	0	8	2	2	114.123	7.1361	0.341062	4.13441	25.208067
196	dCMP_Om	NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1	C9H14N3O7P	307.199	[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl_hydrogen_phosphate_Om	NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)([O-])=O)O1	C9H13N3O7P	306.191	13945	endogenous_metabolite	2151	bk_00000000011100110101000	7	0	2	266	2	I	I	I	I	285	210	0	1	12.2764	102.173	11.05	7.02931	0.35	-4.80415	5.70012	0	0	0	0	0	0	0	0	0	22.0643	41.3642	3.42549	0	0	20.8438	41.6875	0	5.2841	0	8.6306	0	0	0	2.28308	2.17381	0	0	0	0	0	7	2	2	26.1987	6.45325	0.336714	3.45514	4.879054
197	ADP_2Np_Om	NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1	C10H15N5O10P2	427.203	9-[(2R,3R,4S,5R)-5-({[(hydrogen_phosphonooxy)(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-6-iminiumyl-6,9-dihydro-3H-purin-1-ium_2Np_Om	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)([O-])=O)N1C=NC2=C1NC=[NH+]C2=[NH2+]	C10H16N5O10P2	428.21	6022	endogenous_metabolite	2152	bk_10001110000000110101000	8	0	5	282	1	I	I	I	I	213	138	2	1	12.3862	105.612	15.0646	5.83643	0.407407	-6.32462	7.42065	14.2929	0	0	0	49.1399	7.45869	11.6577	0	0	0	0	0	0	0	42.7105	61.3618	0	5.3875	0	17.0991	0	0	0	12.6985	0.0575629	0	0	0	0	0	10	3	4	297.15	9.43495	0.897501	5.49648	45.771
198	adenosine_monophosphate_Np_Om	NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1	C10H14N5O7P	347.224	6-amino-9-[(2R,3R,4S,5R)-5-[(hydrogen_phosphonooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-9H-purin-1-ium_Np_Om	NC1=C2N=CN([C@@H]3O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]3O)C2=NC=[NH+]1	C10H14N5O7P	347.224	6083	endogenous_metabolite	2153	bk_11001110000000110101000	9	0	5	282	2	I	I	I	I	283	208	1	1	15.4125	103.916	12.4065	6.76321	0.434783	-5.63129	5.94172	43.1614	1.91302	0	0	16.1252	3.52219	11.787	0	0	0	0	0	0	0	20.9752	41.9505	0	5.37157	0	17.0983	0	0	0	18.2658	0	0	0	0	0	0	8	3	4	92.6618	8.49929	0.743081	4.68582	27.922
199	adenylsuccinic_acid_3Np_Om	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C(NC(CC(O)=O)C(O)=O)N=CN=C12	C14H18N5O11P	463.296	(6Z)-6-[(1,2-dicarboxyethyl)iminiumyl]-9-[(2R,3R,4S,5R)-5-[(hydrogen_phosphonooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-6,9-dihydro-1H-purine-3,7-diium_3Np_Om	O[C@@H]1[C@@H](COP(O)([O-])=O)O[C@H]([C@@H]1O)N1C=[NH+]C2=C1[NH+]=CN\C2=[NH+]/C(CC(O)=O)C(O)=O	C14H20N5O11P	465.311	440122	endogenous_metabolite	2154	bk_11001110000000110101000	9	0	5	282	3	I	I	I	I	300	300	3	1	10.8077	109.572	16.4301	5.93948	0.451613	-8.37832	9.38986	14.4834	2.09036	0	0	41.8222	6.27189	11.636	0	0	0	0	0	0	0	64.1772	81.1664	0	5.39211	0	17.1346	0	0	0	5.73093	0.180996	0.0575629	0	0	0	0	13	3	4	367.498	10.6118	1.3114	5.83759	43.376591
200	inosinic_acid_Om	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O	C10H13N4O8P	348.208	[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl_hydrogen_phosphate_Om	O[C@@H]1[C@@H](COP(O)([O-])=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O	C10H12N4O8P	347.2	8582	endogenous_metabolite	2155	bk_10001010011100110101000	10	0	3	283	1	I	I	I	I	234	159	0	1	12.2043	105.741	12.2374	6.76321	0.434783	-5.82017	5.8511	14.3131	0	0	0	14.3851	0	11.687	0	0	22.0577	12.8005	1.99636	0	0	20.9579	41.9157	0	5.32055	0	16.9383	0	0	0	18.175	0	0	0	0	0	0	7	3	4	85.2243	8.49929	0.743081	4.68582	18.384938
201	guanosine_monophosphate_Om	NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1	C10H14N5O8P	363.223	[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl_hydrogen_phosphate_Om	NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]2O)C(=O)N1	C10H13N5O8P	362.215	6804	endogenous_metabolite	2156	bk_10001010011100110101000	10	0	3	283	2	I	I	I	I	246	171	0	1	12.1156	107.86	12.7374	6.47108	0.416667	-6.11746	6.07327	14.2986	0	0	0	14.3573	0	11.6279	0	0	22.1985	28.6448	5.70646	0	0	20.9815	41.9629	0	5.31961	0	16.9262	0	0	0	16.8419	0	0	0	0	0	0	8	3	4	85.512	8.75105	0.784639	4.97091	16.387222
202	2'-deoxyguanosine-5'-monophosphate_Om	NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N1	C10H14N5O7P	347.224	[(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl_hydrogen_phosphate_Om	NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)([O-])=O)O2)C(=O)N1	C10H13N5O7P	346.216	65059	endogenous_metabolite	2157	bk_10001010011100110101000	10	0	3	283	3	I	I	I	I	284	209	0	1	13.7309	103.532	12.4199	6.52656	0.434783	-5.60881	5.8511	14.3753	0	0	0	14.434	0	11.8594	0	0	22.1795	28.7239	5.65021	0	0	20.9624	41.9249	0	5.45734	0	8.82441	0	0	0	17.3636	0	0	0	0	0	0	7	3	4	27.0482	8.0682	0.746928	4.29165	4.021956