metabolite_name	(18) WT fed_003	(27) WT fed_004	(48) WT fed_005	(56) WT fed_006	(65) WT fed_007	(7) WT fed_001	(18) WT 4h_010	(27) WT 4h_011	(48) WT 4h_012	(56) WT 4h_013	(65) WT 4h_014	(7) WT 4h_008	(9) WT 4h_009	(18) WT 16h_017	(27) WT 16h_018	(48) WT 16h_019	(56) WT 16h_020	(65) WT 16h_021	(7) WT 16h_015	(9) WT 16h_016	(17) 1 fed_024	(21) 1 fed_025	(35) 1 fed_026	(52) 1 fed_027	(55) 1 fed_028	(6) 1 fed_022	(8) 1 fed_023	(17) 1 4h_031	(21) 1 4h_032	(35) 1 4h_033	(52) 1 4h_034	(55) 1 4h_035	(6) 1 4h_029	(8) 1 4h_030	(17) 1 16h_038	(21) 1 16h_039	(35) 1 16h_040	(52) 1 16h_041	(55) 1 16h_042	(6) 1 16h_036	(8) 1 16h_037	(13) 6 fed_043	(14) 6 fed_044	(15) 6 fed_045	(19) 6 fed_046	(29) 6 fed_047	(38) 6 fed_048	(13) 6 4h_049	(14) 6 4h_050	(15) 6 4h_051	(19) 6 4h_052	(29) 6 4h_053	(38) 6 4h_054	(13) 6 16h_055	(14) 6 16h_056	(15) 6 16h_057	(19) 6 16h_058	(29) 6 16h_059	(38) 6 16h_060	(16) 1+6 fed_061	(20) 1+6 fed_062	(28) 1+6 fed_063	(36) 1+6 fed_064	(39) 1+6 fed_065	(16) 1+6 4h_066	(20) 1+6 4h_067	(28) 1+6 4h_068	(36) 1+6 4h_069	(39) 1+6 4h_070	(16) 1+6 16h_071	(20) 1+6 16h_072	(28) 1+6 16h_073	(36) 1+6 16h_074	(39) 1+6 16h_075
xylulose NIST	554	413	362	1054	562	516	97	542	664	722	430	806	622	393	591	678	722	489	407	441	1042	884	909	417	572	398	643	755	115	752	364	726	508	431	769	724	630	587	787	325	357	432	377	381	817	682	793	369	461	255	447	434	366	361	355	265	578	552	647	467	540	538	640	765	389	520	388	574	444	343	482	458	674	378
xylose	4542	3156	4548	2465	14779	4653	1891	2949	2592	1826	1908	2894	11035	1778	1614	2031	3052	1852	972	1996	1652	2073	4541	1275	1142	996	1585	2655	2886	4866	2383	2486	2209	5075	2347	2180	4410	1791	2637	1757	1601	6058	10966	3009	1771	14283	3200	3450	3572	2695	2381	5169	11752	1807	1711	2070	2228	2262	2142	4020	1674	2568	9719	1380	10095	3635	1904	8273	5243	2092	1852	2432	2488	2763
xylitol	330	367	336	455	407	386	353	441	324	379	438	426	478	371	386	321	615	529	578	464	350	309	328	402	368	428	247	457	442	318	314	390	324	267	366	411	363	526	570	439	421	273	358	272	318	420	473	363	437	462	247	642	447	392	437	428	342	588	399	380	444	379	387	414	462	518	398	482	324	1500	351	412	676	693
xanthine	308	432	1805	927	44	3399	828	368	542	1252	52	2696	1744	396	443	760	427	57	160	151	973	1479	1481	271	322	162	1226	2548	1828	726	211	58	263	414	452	1782	2237	611	394	596	186	275	459	301	1061	1358	2280	396	881	266	1062	105	1502	296	506	390	1243	467	1925	192	282	1234	76	1439	585	570	94	305	570	219	279	343	414	1975
valine	139495	155702	160870	146358	145250	92445	81304	157443	97235	185182	109307	87629	101068	77628	130798	118169	85247	118329	96918	88702	129443	149523	134140	145148	138184	153334	173223	84115	74610	107151	74684	83849	75796	108055	54626	97507	77809	104574	71857	107914	83279	147868	149728	143584	95426	140308	137106	90057	59406	68932	81384	82427	114544	89421	74548	65125	83816	74492	67794	127872	83184	143387	105352	141221	97517	105189	96684	93012	84491	100311	74057	96182	80336	88422
uridine	349	330	310	567	572	831	427	1016	756	523	545	831	667	605	539	788	1154	674	626	737	755	449	509	336	688	545	430	1302	765	569	602	804	708	644	901	998	759	534	1187	588	917	242	301	265	645	387	733	835	664	758	587	743	552	711	680	798	558	602	679	147	829	497	959	439	420	271	553	806	796	758	501	726	856	1120
uric acid	2127	4372	3074	8685	8073	3053	3371	4843	2491	3776	4491	3804	5149	5818	3372	6046	8734	5545	3724	5231	3270	2379	3294	2236	5026	3503	2108	4443	3940	4082	4215	5753	4541	3113	6206	6053	6961	4495	10557	4704	3957	2116	2993	3570	2751	4640	3355	2944	3669	3095	3768	4099	4530	4656	4233	4378	5252	5913	4365	3228	4953	2970	5909	3847	3797	2537	4051	5123	4801	5285	6563	6155	7082	8881
urea	270659	323846	443960	469427	377399	481719	469415	521116	387056	520756	250865	458625	207246	307070	367516	459604	360532	393633	615495	391216	374480	462456	411202	193896	329699	296720	365781	415183	434981	259019	328630	468108	361519	294377	425956	203190	301313	348433	436746	410481	379293	277396	429844	452316	455864	318479	394794	163382	475334	456860	393177	500459	479476	374373	636612	510081	337668	668859	443025	386697	432994	374986	453881	368655	450846	368106	446182	383893	411321	478070	165659	492072	471915	515335
uracil	365	453	400	597	387	543	501	942	864	296	440	106	710	574	511	569	448	571	711	475	412	332	581	307	560	708	260	278	418	459	308	549	469	434	516	637	514	474	906	772	320	221	182	207	317	684	207	343	486	606	501	807	1134	420	394	488	490	422	610	318	546	422	855	405	571	336	640	843	836	663	401	582	627	932
tyrosine	88950	85731	86249	79405	97033	74439	28328	64322	31695	81626	39211	28943	30631	35564	74295	44091	30268	52421	35304	37536	66004	86706	66886	87429	77614	91637	86681	23630	31966	30042	37690	26273	28934	44365	32638	48674	34468	41798	42811	43037	35902	73596	69203	74140	81643	94949	68618	33073	28462	30801	25524	65870	38232	29445	54762	49389	33171	65093	41720	73586	60239	73065	29542	72698	51325	40876	32486	36684	44212	44258	42587	35416	47212	42408
tryptophan	79522	89888	93623	74034	92290	59019	48329	54782	57490	117582	71426	48191	81173	30634	62118	70896	31663	54310	31996	61729	65938	84606	77408	82774	61430	77442	106690	51378	46347	58205	46589	44137	78004	71257	41269	48021	55962	56388	47273	51711	78023	94258	97723	120118	82813	117936	82461	62314	60271	54721	59003	71346	45196	66602	57925	55749	61423	35581	47739	90816	62728	91443	40026	104333	73646	67162	55958	48635	49050	61571	58689	39118	56440	44102
tocopherol alpha-	610	529	162	704	595	290	656	950	107	840	680	301	347	696	403	433	743	846	536	924	115	660	283	619	336	571	797	381	310	28	638	792	1042	1245	709	707	62	592	483	780	1186	938	1062	1381	192	830	670	885	530	903	560	913	759	681	914	948	764	1150	586	660	1264	440	837	333	694	607	783	402	235	604	889	840	667	29
thymidine	152	60	155	122	242	209	302	354	592	231	137	527	338	215	153	298	366	681	347	269	120	195	691	145	162	424	171	194	132	173	345	296	76	56	176	175	524	159	451	440	100	286	149	91	146	142	163	155	112	184	125	129	1089	203	159	125	161	537	543	160	479	128	309	102	183	172	88	372	160	265	75	467	418	216
threonine	37161	33725	32723	33722	42181	34043	24669	24750	15672	41428	21974	19745	17584	25973	41572	24318	17482	27073	20957	21579	37088	43520	42380	37632	36848	37601	38930	15857	21521	22444	20951	21195	18786	16912	21898	37618	23189	22380	21308	35906	56700	46871	39861	44339	40776	33420	39757	22464	17490	14295	12960	18585	29975	17526	26671	22953	32492	21116	26212	44621	21329	39464	20433	41894	26940	23644	20742	22793	24785	19309	28390	24657	27032	23809
threonic acid	2600	840	3467	3230	2724	2360	4039	2087	3760	2608	3070	3529	3994	4103	2232	5251	5020	5354	5715	5112	2904	3047	2449	1684	2912	2574	2123	3764	5224	3004	2940	3816	3591	3111	5110	5823	3393	3391	4502	4514	3838	2489	2654	1452	3076	1644	3508	3241	3196	2946	2802	2826	5017	3294	4113	4879	3149	3789	4103	2421	2603	2622	3543	2531	2650	2618	3277	2755	2937	4038	3459	4452	2976	5285
taurine	33234	26097	30973	49587	20441	25670	29635	26140	27873	55989	32419	36611	59547	59349	44128	36537	76988	56148	49664	59235	40224	50301	43694	47874	49733	53816	32711	53344	59773	55956	46606	39551	28543	45010	62564	85060	44074	49465	57518	54296	43962	28661	53912	40442	23074	35070	49251	39882	35691	25773	50337	47450	55841	33001	39737	31377	40614	62544	62431	24815	49452	40665	61242	41413	46867	31649	47733	38874	26955	42882	57435	47002	44049	40411
sucrose	363	393	328	367	388	690	344	351	110	190	232	145	176	227	319	206	523	164	305	190	331	253	2213	362	221	548	293	369	247	219	161	399	307	125	79	175	123	179	355	249	145	224	87	147	425	197	315	410	175	154	210	233	285	216	124	318	39	219	166	105	158	2089	1141	178	296	207	81	157	140	154	156	177	304	187
succinic acid	2153	1696	3847	1049	787	2274	1093	1352	3386	1629	1253	2329	2148	2510	4982	1597	842	911	927	1223	2291	2059	1522	3550	2688	3893	1827	2124	3152	1168	2098	1035	2315	3112	728	2014	1988	669	2435	2067	3488	1907	1938	1519	3777	1190	2817	2654	3554	5052	441	2175	1043	3079	1984	3158	1819	1795	1199	3243	917	4228	1100	2562	2817	4897	3162	2582	3529	3882	1006	1258	2369	2530
stearic acid	234402	195150	244614	236171	270443	305083	353820	396352	277323	238371	253205	292376	215198	195163	166873	300455	216558	255159	357968	330367	246681	235184	193918	173748	233408	150522	208433	293429	316671	218999	213471	340000	318614	220892	337541	314088	241154	265725	334594	187950	255100	186377	214452	248786	236750	252199	209340	260772	199060	216846	270743	310567	256036	229074	250981	247075	269900	381938	243773	170170	352562	158346	219883	219631	233304	211332	210405	196228	233622	218747	268060	242383	237031	249496
sorbitol	2254	3228	2949	2274	2559	1973	517	2720	3334	1834	2723	2131	2656	2549	2923	2174	2351	1550	1777	2765	2539	1897	3657	2464	3194	3099	2183	3706	3156	1891	2328	2580	4349	3828	3478	3319	674	1734	1858	2278	4476	2524	2491	2224	2984	2014	2343	1775	3401	3119	3903	937	1222	3012	367	2339	2629	1896	1750	2436	1639	4005	3351	3671	1586	4149	2172	3245	4648	2015	1012	397	2181	3752
serine	27735	77877	40611	34922	53943	34769	21987	38068	21918	38586	25025	17050	16610	22087	39900	5674	26537	41537	20179	19798	40605	38852	44039	39656	43869	37610	35263	21433	31168	24842	21993	20025	17989	18491	35439	36530	28506	24593	30856	33295	12889	19475	36702	42045	47995	58300	42878	25146	18198	14453	15239	35276	29396	21345	33181	36271	40898	20151	36773	35744	44068	52680	23763	38719	17848	26895	21848	26735	25640	23047	38190	30038	35425	27292
salicylic acid	106	77	178	155	210	208	191	229	493	251	178	1050	433	99	177	614	245	1258	194	239	208	259	255	193	189	138	169	173	171	144	126	413	143	182	180	121	1021	139	1433	134	156	204	173	153	157	220	178	126	89	621	178	176	173	257	120	122	104	311	123	221	218	171	188	210	151	1644	158	146	251	210	157	157	267	238
saccharic acid	381	354	438	611	259	472	287	254	335	444	319	490	308	216	449	253	325	359	489	233	302	249	393	337	393	387	324	387	378	196	229	356	277	94	316	350	287	291	433	236	228	240	336	345	468	248	373	251	287	288	266	252	436	317	270	303	311	333	310	270	198	387	433	332	377	454	295	300	346	105	190	319	269	475
ribose	878	1717	2287	1692	4871	2612	1685	1575	2497	1254	2040	1984	1636	1201	804	3148	2529	1811	1273	1414	3451	1214	1965	553	916	1135	553	2615	2224	1748	797	2335	1571	836	2531	3524	4302	1712	1575	1633	1209	2361	1309	1889	1685	1791	2192	1144	1212	891	1522	846	1413	1003	1014	1350	2983	1805	2816	3027	2531	624	1583	1728	1493	1366	834	1774	2177	1093	1866	1317	1625	730
pyruvic acid	14239	12835	9611	11114	8375	11557	10000	6876	9451	8747	9418	10598	6879	1503	10153	10851	9695	14167	12352	11872	8840	14652	14572	13391	9315	8073	14655	6071	6722	10355	13429	6118	8586	2160	8204	2439	13096	15031	9100	15797	2920	17976	15322	7638	10258	12782	9001	11260	11076	8791	10097	16043	10310	8582	13425	10150	10711	10141	14559	14274	10745	9350	9213	8635	1394	10056	1349	8931	9267	11135	12663	11142	9793	7726
p-tolyl glucuronide	10	9	86	47	47	57	341	56	459	46	39	495	102	471	42	224	836	343	631	735	46	144	271	43	51	14	36	124	417	426	202	214	98	98	260	313	967	583	686	457	215	30	87	27	57	78	54	298	163	126	162	248	236	360	394	146	434	144	337	21	213	96	171	93	138	69	303	181	392	465	129	481	397	611
pseudo uridine	1180	856	1556	1721	1145	1811	1992	2035	1694	1270	1718	2918	1910	1949	996	1955	1394	1461	2496	1497	1062	1200	1205	1086	1070	847	856	2221	2007	1881	1734	2164	1853	1184	1825	1579	1690	1384	1805	1258	361	866	1175	1052	1405	1175	954	1985	746	1833	1780	2446	2716	1376	1457	1775	1556	1785	1852	1384	1405	486	2069	1227	1951	1271	1931	1682	1783	2017	1171	1964	1852	2077
proline	88089	83911	48983	52440	59400	31899	18273	33762	18297	65431	22345	26606	21329	31161	51619	17795	13430	18092	12533	12691	48388	46237	45553	52285	61591	64969	57305	16287	21948	32912	9728	18432	5427	26595	13653	34148	27291	16213	13073	15690	14805	38726	43376	35909	22021	60806	64139	17433	7569	15430	12501	17053	39927	20793	18098	11338	30129	29792	19414	41376	24924	53780	24565	61660	17341	30623	17882	19535	17840	12478	20791	27709	15391	31831
pinitol	1189	812	814	1054	161	1227	426	347	233	413	103	246	504	416	649	55	58	43	30	82	718	614	1059	675	500	738	496	302	327	152	146	256	739	262	93	47	123	36	44	54	25	875	603	1380	1109	833	1001	183	176	415	1121	81	845	91	27	63	324	28	57	1173	45	919	424	292	438	1059	328	376	165	101	55	37	46	154
phosphoethanolamine	785	575	1161	1702	961	1104	1067	913	263	1071	988	1050	813	825	1054	838	1449	541	1384	744	1673	752	500	632	1352	446	413	1175	1672	681	767	1056	1050	478	1774	986	588	473	1904	531	501	283	416	911	976	1157	981	550	555	350	555	429	710	569	803	1181	1017	498	1079	267	221	1092	1227	881	639	787	686	237	680	1031	692	720	428	1644
phosphate	9704	17164	24424	20206	20521	17941	38332	60378	23945	22469	32387	28269	16004	24881	21615	47069	33768	29083	37630	29350	23254	19778	14634	15843	26942	15431	9808	42116	28520	8489	33109	39856	35316	30876	35926	26436	19702	20818	36913	37321	22614	12902	14069	22589	14020	17165	20299	24256	25631	28915	18266	44555	21625	44094	44356	33495	31789	33058	23983	11069	30303	22685	36062	21785	24681	34609	42539	33678	12542	36221	27259	28190	33541	60743
phenylalanine	27418	44942	24436	27600	31771	25197	14497	29749	17263	32722	22453	12457	17957	15379	25833	21624	19241	26976	18665	20007	23887	25970	25065	25500	27179	26037	28105	11794	14808	18292	17607	14363	17863	17927	14291	18713	14884	18082	17160	19246	18025	29956	26021	29976	31323	37367	26161	18398	16330	17728	17172	23298	19122	18754	20158	20346	22681	21932	16631	24694	20695	28335	20897	25191	19127	19872	17885	18013	17457	19447	16081	15853	20099	18579
pentadecanoic acid	7593	6096	8866	6098	9116	7899	12707	11696	11471	8806	8697	10867	9880	10130	7181	9084	6739	9944	10333	11020	7049	8349	6934	7015	6419	7939	7372	10848	11054	8236	11565	8906	12436	11154	11539	10341	8844	8427	8659	8140	13610	9235	10047	10047	9662	9576	7614	11195	13287	14353	13133	9865	9692	13214	12916	14384	11551	12454	4221	8901	11229	7488	7447	7089	1095	12180	10141	8300	10712	7128	10916	2377	7291	2774
pelargonic acid	8496	8283	13491	10965	14493	17052	14719	17436	11415	14239	10761	10000	13302	13397	8228	16919	17686	17665	14407	14852	10975	14185	11118	9468	8844	9552	10634	13501	13968	12991	13543	14952	19590	13882	17411	15051	11608	14680	15446	13907	17732	15227	13709	13225	8883	14876	13967	14277	10437	11054	5055	17945	18019	13232	15058	15545	14160	23826	14391	11253	12615	10654	12744	13947	14942	11748	16054	12991	13257	20706	18125	20066	20798	23718
palmitoleic acid	284	155	305	315	831	406	2863	5019	2098	643	2636	898	584	1384	115	3123	811	3035	2643	1107	700	429	380	272	346	299	336	2919	1655	2528	3414	3638	1812	1222	2876	1142	831	2253	1023	323	1513	644	897	1135	382	1469	706	4837	1816	1656	3117	5025	3633	2222	2883	2266	1182	7618	1500	206	2799	244	593	496	1635	458	3040	1341	1933	2185	1354	3216	1582	2378
palmitic acid	25670	18688	27247	24675	33257	31637	48039	61509	36390	30715	40352	33533	26833	28085	19913	46926	30438	44054	47398	43945	30455	27411	25784	19777	24981	18484	25096	42826	38732	33555	38476	49417	39945	28519	42500	40829	27515	37911	41045	21737	36062	26470	28458	32359	24832	33691	26540	42032	27007	28830	44747	53501	48302	30189	37738	32880	32194	68855	37036	22601	47594	17864	28369	27257	29962	24627	32724	29170	33379	33608	35586	39409	33155	38312
oxoproline	106026	209995	142150	163558	214346	145139	258749	183971	165768	151817	222377	227146	135712	178755	148015	187834	152283	211254	183041	154457	156897	129329	150472	144388	164263	146063	112554	212204	260045	204069	151013	257270	169328	145984	215858	162558	149903	143237	184480	153845	132378	136618	127259	173627	137738	201614	176186	150702	118439	122140	104279	149049	194870	159552	162266	154621	228298	164026	152048	103950	187827	180217	238163	147920	127271	172380	156358	207274	196862	99616	177606	165008	149259	175064
oxalic acid	509	225	330	423	456	245	612	432	776	515	513	552	812	876	507	771	1275	911	984	1131	390	292	512	62	440	495	542	572	781	528	658	795	998	449	888	1518	775	978	999	936	1946	527	657	630	626	494	557	1038	729	540	687	824	826	500	322	1123	698	940	338	542	581	659	549	403	527	477	578	768	727	1013	595	896	945	219
ornithine	67155	71970	36963	52590	79011	50805	30806	39725	15638	53480	44358	22376	25035	32721	36823	20958	29146	35742	22435	24576	37343	39088	58075	46195	57532	44005	64907	22188	28492	44972	23993	43862	27862	23762	27820	35459	29221	26260	32685	26357	21356	61567	45416	52987	42080	53985	49545	34068	17780	12100	26876	37118	39776	19013	24859	22482	36872	31996	21918	46866	35000	41560	27848	45818	31241	26649	23728	26737	25152	24606	32326	22629	23182	23762
oleic acid	2042	618	1592	1067	2913	1507	6714	9367	3622	2102	4215	2558	1559	3392	1083	7468	3310	6394	7209	5528	1676	1764	531	489	1535	1109	1615	6326	3645	4463	6088	6753	4368	2206	6274	4235	2148	5457	3341	1338	3619	2051	1916	2576	1674	3624	1719	7588	2931	3129	6529	12214	9758	3624	6430	3867	2485	18431	5078	1300	6545	908	1333	1922	3540	1210	5078	3368	3923	4659	3747	7111	4080	5681
N-methylalanine	2754	2652	2766	7064	2654	1429	4049	3804	5078	5013	4350	4469	5962	12382	4999	8246	3479	8011	6861	2954	4345	4763	5539	5822	1904	4963	4175	2054	6294	6423	4307	5456	4838	4308	10486	6682	5492	6381	7325	6237	8530	3843	5791	6074	1322	5053	5437	4840	1179	5543	5355	4045	8529	7296	9806	8426	10775	6730	10080	5186	5584	6930	6325	7442	6875	4062	7930	5718	4539	9043	8493	5319	5867	7845
N-acetylglycine NIST	127	64	276	213	265	141	395	429	748	158	877	670	508	453	96	1342	1185	1292	1510	1306	168	178	204	159	173	168	163	884	842	278	637	1170	486	366	901	1112	437	1534	1395	724	809	51	260	222	164	129	135	481	229	299	549	854	212	912	1178	1113	418	1110	874	208	539	274	440	195	433	242	1085	593	742	1487	676	924	1321	1480
n-acetylglutamate	427	1024	680	428	1424	1215	986	1586	662	551	925	977	484	608	442	843	837	1023	918	424	423	514	554	413	315	285	402	576	641	480	1178	822	918	611	534	456	778	418	622	919	486	582	496	574	1122	882	496	936	909	596	378	1185	631	48	741	963	624	555	602	571	718	506	610	422	570	632	485	683	458	554	667	767	986	1202
myristic acid	654	674	1154	927	1642	1175	2128	4706	652	1154	2393	1617	1100	1398	588	2525	1514	2241	2497	2049	1192	1122	919	727	1040	619	808	2115	1760	1491	2395	2687	2165	1429	2615	1875	1097	1849	709	982	1841	996	1208	1503	991	2283	957	2629	1283	1266	2445	3710	2666	1534	2192	1757	1353	4950	1488	884	3029	691	1245	816	1648	910	1091	1374	1816	1899	1631	2204	1739	1831
myo-inositol	29032	26244	31510	44007	24708	43152	23956	22955	21948	36328	23473	40152	25465	23469	32842	21070	33679	20397	31442	18500	32831	24773	27835	31929	34198	31862	23847	34034	22458	21515	22278	21071	27413	24430	25050	22530	19405	17000	27733	22768	17160	25534	29895	33443	38383	20575	36921	26583	24180	26035	21426	22046	30718	20594	20349	25876	21848	19193	23506	28316	19754	32701	40159	25237	23214	35307	28766	23156	21929	21467	20517	26511	18482	22239
methionine	10858	9338	10193	8057	9787	3613	5112	7117	3895	11120	6739	5178	4207	8783	8446	6307	3808	8312	5943	5311	7316	9718	9117	9208	10272	10247	10238	3965	4877	6707	3676	5671	3744	8058	7083	10827	6872	5409	5614	5654	5699	7778	8878	7162	4239	9237	11443	5520	2038	3593	3339	3151	9020	5828	8589	5999	8877	8442	7553	9082	9409	10018	5644	8768	6439	6808	4672	5950	5413	4513	8665	7999	5356	6491
methionine sulfoxide	3096	4041	2393	3461	4410	2477	2622	3880	1610	3077	2113	1957	1311	2228	3485	1597	2332	2951	2043	1757	3809	3175	3208	2407	3962	2558	2135	2995	1937	2341	1502	3400	2381	2421	3665	3014	3376	1825	2819	2696	1436	2511	1769	2008	2576	2701	3564	2553	908	1177	1026	1854	3698	423	1706	2158	3126	1820	2043	1438	3819	1526	3350	2712	1383	2793	981	2760	2628	1216	1968	2333	2305	2732
methanolphosphate	561	806	941	1102	1872	853	1681	2154	1139	2294	1666	1090	636	812	1305	1367	1082	1359	1308	822	970	1080	1276	696	934	1033	470	1477	1667	1021	971	1679	1870	1506	1456	787	545	719	1178	1336	945	1111	687	1898	1226	1124	2186	700	486	670	913	667	592	1071	1690	1855	1882	1036	1254	684	2384	999	990	1595	611	694	666	1075	1359	1143	667	1623	862	1691
mannose	8707	5290	9918	7442	10021	10013	35065	19755	18764	9025	24498	32853	19001	33161	7249	31079	25039	33707	43406	38232	7711	8883	6750	6091	6599	7058	5679	25446	26847	20933	21814	22683	23436	18174	33813	30987	25306	27700	23294	26374	31306	7937	9357	9579	8018	12551	13283	19528	20202	18204	23320	19235	25217	27583	37168	27959	28697	26893	27203	10153	26483	8678	21181	7472	20762	18007	18728	17883	16892	22749	29465	27485	24264	20506
mannitol	3350	864	3066	2053	877	2434	3989	654	1008	1923	1010	484	1930	1409	1365	734	610	753	1551	961	1847	1510	2531	1607	1004	1542	1661	1370	1304	640	1252	2152	5489	1487	2016	941	733	1102	514	1005	902	1428	2245	3039	2593	1373	1658	1286	1118	1686	1604	1156	3969	949	1740	1885	2965	996	942	2233	797	440	2910	1181	2382	9648	1304	1300	1273	1054	1503	1271	971	1005
malic acid	5089	5059	6786	1968	2215	4757	4237	2941	8324	2428	1410	5274	4442	4121	8983	3761	2316	1773	1614	2277	5967	5718	4950	5677	4373	7200	3099	5706	8072	2712	7306	1839	1596	7666	1577	2782	6431	4008	5441	6962	4433	4768	4481	3573	7892	5415	4982	5637	7456	8241	2938	7104	2254	5301	3930	6016	3502	4407	2304	8166	2073	12394	2133	4151	7616	6748	7495	6312	7733	6513	2082	3345	5380	5699
lyxose	1436	878	1422	1802	4677	1386	1794	1083	759	688	2693	1159	883	707	1732	268	1039	854	1260	561	1379	951	1379	852	605	948	387	1354	2961	1592	619	2581	1050	456	440	769	1167	546	1018	476	534	1870	815	1578	694	951	2001	1052	1120	3037	610	1556	845	443	656	782	1046	615	635	3221	602	1174	3037	514	3112	983	2535	452	1602	614	1074	728	798	933
lyxitol	452	1505	1998	2439	1318	2409	1018	915	1068	1797	914	1472	1142	804	1921	949	1172	822	1191	777	1674	1714	2208	1499	755	1170	1286	1087	1302	1325	831	1081	1028	898	1065	922	905	776	785	642	816	1620	1508	1850	2480	1323	1678	1338	1050	1160	1333	1186	1572	878	1028	1116	1128	953	912	1896	841	1901	1327	1914	1802	1450	1040	1092	1090	1145	912	1135	1036	1242
lysine	85234	28880	87775	62988	39280	94489	71544	35540	47010	79249	51912	57110	53576	70971	50572	33753	28570	34906	81609	48134	45399	69478	83685	69769	27620	67206	88378	28468	61396	63944	63476	31825	34265	42235	48387	49140	29737	61391	22547	53023	8098	106805	74526	94720	80404	42796	56300	55234	48905	35467	61770	60985	60204	38730	94665	69586	58976	63888	50516	102459	36462	55993	25960	67886	80206	38457	63436	54866	40659	57970	76917	67439	50469	45964
linoleic acid	2616	1033	1210	1543	2879	1632	8050	11280	3229	2301	4098	2374	2027	4469	1199	7764	3600	6498	8028	6596	1938	1962	760	1032	1928	1345	2037	7002	3894	4331	5340	7301	5103	2969	7644	5200	2333	2541	3969	1439	5733	2083	2594	2647	2063	4374	2247	7281	3567	3040	5792	12689	10242	4466	7669	4673	2899	19871	5208	1497	6315	1492	2076	291	4174	673	6694	4230	3197	5780	5306	8725	3866	4842
leucine	92639	101711	130763	119344	107074	62811	53020	127705	87374	128929	99195	51996	77479	59874	89993	104780	70825	96411	76013	75061	92712	101488	78340	101062	101626	128454	120873	74310	62911	86675	53269	74860	53784	76398	57594	90081	60066	84099	61494	72188	82457	84817	89544	88501	55131	91672	105644	72360	45524	58553	77692	55060	102772	90378	67356	59289	79191	68897	53973	76619	72687	105504	90948	100664	65750	81761	89180	86545	68992	84510	58922	95703	65847	84954
lauric acid	2068	1844	3385	3130	2902	2857	4468	4610	3105	3753	4308	2377	1350	2713	1700	4913	4923	5033	4414	3558	1645	3953	3415	2235	1723	2261	2472	3147	4164	3573	6940	4612	4739	3424	4837	4061	2387	4116	3649	3068	5419	3384	3069	3810	1605	4063	1719	2152	2035	2316	4508	4734	5237	2764	4503	3752	3166	6841	3425	2292	4755	2251	1418	3771	4273	1823	2632	4216	3421	4832	3830	4274	3485	5107
lactic acid	886515	681707	569470	823765	515917	816366	488508	297691	756749	479396	655597	670925	898918	889441	948065	547808	969632	512960	461973	603026	895056	814828	963307	946196	962477	816264	785820	761640	564996	917089	906453	704602	725469	823614	618281	611686	1000438	815755	735047	986377	621285	758447	676477	465396	835317	446615	689427	788984	974240	850124	738303	671807	572741	623788	493904	521256	519234	391519	947114	924635	578776	800334	945472	767034	788166	756555	891448	988213	867530	879203	724756	671368	953868	644180
lactamide	1671	545	699	994	642	694	638	450	2086	761	780	804	1963	1490	1199	564	1961	820	648	1574	682	926	2061	2369	1000	2187	1948	469	533	1755	1925	887	583	870	692	1248	1676	1960	859	2358	1652	1567	1652	618	903	610	791	1379	2174	739	1415	1627	1268	592	466	546	718	1159	2328	1689	812	809	1354	762	1550	940	2150	2540	765	1681	1739	1635	1980	727
isothreonic acid	322	226	443	549	354	467	504	424	579	391	485	593	596	492	330	326	815	378	823	491	338	343	380	144	453	386	281	220	563	451	250	493	538	414	471	607	497	432	577	439	510	321	328	452	436	335	416	592	529	711	510	670	688	429	662	457	442	577	697	299	506	349	380	391	572	443	575	450	674	508	512	546	562	862
isoleucine	54423	67874	76731	71811	76297	63578	47935	80578	56425	81404	69320	57347	50350	51519	62488	77335	57874	84642	74556	62367	58915	61774	54898	63450	64822	78444	77710	46526	45356	53884	45564	54913	46583	56898	37188	55628	42023	65951	47334	65262	52879	69552	62079	68358	55427	59118	68526	53254	38022	36907	44807	45739	65238	56479	51005	51542	46543	45929	40870	55194	49894	65973	61846	67127	49845	49399	54853	58858	54312	59103	40862	61492	50195	57740
isohexonic acid	367	385	438	665	259	472	287	254	316	444	319	490	308	216	449	253	325	359	489	233	302	249	393	337	393	432	324	387	378	196	229	375	277	177	316	194	287	291	433	236	228	240	296	345	468	248	373	251	286	288	266	252	255	317	270	303	311	333	260	270	198	387	371	353	377	451	295	300	346	331	190	130	269	475
isocitric acid	1041	874	1474	1251	777	1470	1548	1540	1688	864	508	2269	1956	1086	875	1593	1943	1301	1436	1727	1035	1078	815	923	866	791	556	1362	2012	958	1526	1293	1314	1290	1392	1450	1124	1256	1572	937	1308	646	907	1172	1342	1207	1238	1622	1717	1947	1542	2248	1567	1031	1504	1545	1041	1506	1240	891	884	1018	1383	900	2105	1615	1873	1642	1775	1745	1293	1036	1327	1943
inosine	5567	3903	3976	9338	1240	12647	3461	1419	1848	16544	863	6997	3488	2442	1984	8681	2490	174	2905	2016	15599	12506	12268	2691	1628	3225	12257	8219	3599	3789	1790	1029	3024	1770	4351	7985	8711	3345	1752	1845	1539	5372	4670	5650	11654	14242	15282	2792	2590	1367	2370	1039	3042	1625	1573	1895	4233	3766	9459	3266	519	5414	2023	10534	1901	1985	725	939	1811	793	1314	2230	2881	5518
indoxyl sulfate	336	256	1055	608	690	564	423	276	722	307	399	786	308	487	580	461	567	365	570	466	446	725	676	479	311	323	229	379	686	507	971	480	337	415	379	566	559	373	592	507	323	374	348	469	600	225	613	408	355	450	312	374	336	389	302	412	368	418	330	449	431	384	620	486	712	307	439	588	846	400	304	447	330	623
indole-3-lactate	847	920	1281	1244	861	915	727	975	660	970	829	619	740	427	1028	536	495	878	806	524	701	944	984	980	749	879	636	699	561	759	703	736	909	606	693	444	428	621	497	549	688	1044	1028	1187	1014	834	1157	714	885	1332	842	786	650	1183	719	675	934	629	316	1089	615	654	1081	913	897	892	1017	776	671	762	465	848	750	601
indole-3-acetate	626	372	173	249	477	170	529	294	62	333	439	96	203	332	282	172	360	216	128	137	655	768	501	352	208	210	188	283	355	324	258	426	182	198	185	187	457	203	435	155	59	518	311	689	208	723	516	374	224	542	173	379	223	179	205	228	227	154	136	495	171	895	380	285	370	124	642	369	365	186	70	442	252	355
hypoxanthine	3142	612	3953	1557	20	12062	1261	530	3255	2012	40	8210	2950	793	817	764	660	92	307	367	10686	3334	2849	632	604	1114	2165	6070	4657	691	350	83	348	824	651	4161	2084	1278	480	1165	326	386	504	286	6461	1750	7040	653	2527	628	2266	197	2666	529	780	468	1737	609	5391	420	230	3487	106	2673	1320	1887	175	641	963	582	475	576	777	3176
hydroxylamine	69134	118908	131324	142159	142893	186412	200838	199043	114437	126362	168446	140839	120987	108588	107676	133266	125974	94722	213354	118005	138963	104092	109637	73766	90927	77184	73120	116177	175017	112854	117805	198826	194546	87332	222330	84611	64581	96189	213290	95601	109251	81373	79661	162243	159252	186001	112558	73623	70203	116324	119663	122650	131696	93094	127134	163767	141464	109737	124347	59441	200390	121946	136503	125064	94781	89255	95853	112202	138339	125430	83065	116046	95193	139421
hydroxycarbamate NIST	3820	3495	6356	7270	6683	5441	7045	8425	11648	6563	6337	4825	6817	5849	3969	5807	8686	6189	8878	10011	6614	4963	8412	4642	3740	6659	5575	4716	7259	8174	9658	7489	6701	4115	9726	5464	4461	6573	9371	5875	8168	7239	6174	7417	5127	6279	4566	4808	5884	4488	8170	7136	9307	3478	6551	6862	4961	10369	9409	2711	6036	4242	6373	4896	6547	3296	6856	8511	6589	9083	6525	8701	8040	6121
hydrocinnamic acid	901	7275	2336	1462	1879	1307	695	3320	497	1911	832	350	495	261	1427	329	310	295	129	270	1659	2531	1362	1807	1939	1790	2069	539	878	876	731	782	547	870	692	237	315	217	313	297	257	2287	2229	2563	1689	5844	2016	424	502	1051	789	1003	729	174	355	408	662	470	277	2180	866	619	804	1734	899	938	494	781	728	249	376	429	339	327
histidine	6808	3674	11601	7791	4452	4034	5540	3317	2417	6624	3096	4045	4459	5148	6513	3067	2375	3320	3641	2614	5611	6410	9137	7225	5073	6311	6349	2629	4689	6761	3140	2647	2719	3413	3942	4768	2338	4801	2087	4283	5122	10964	5240	4499	6595	6336	6444	5110	4459	3248	5001	6137	6324	3787	7127	5203	1583	6666	1637	9885	3101	4313	2835	6493	6640	3620	6127	4928	3448	2796	5967	5608	3861	3726
hippuric acid	789	388	2557	1955	992	1473	1107	494	1583	1519	567	1404	1075	203	702	244	461	137	157	105	747	1331	995	989	932	1037	978	631	1394	795	712	550	387	569	406	254	632	246	623	266	150	1563	1061	1225	1711	692	1234	692	931	308	359	223	572	342	146	268	667	81	262	1483	138	461	1164	708	710	2087	417	1199	686	356	373	187	259	1123
hexuronic acid	1056	1002	1855	2004	1796	1627	1694	1589	2472	1585	2516	2798	1999	1574	1857	1739	2008	2283	2643	1660	1565	1677	1348	1222	1160	1508	1085	1995	2916	1151	1458	1931	1903	1864	1824	1868	1812	1606	2092	1824	1913	1336	1415	1585	1677	1325	1526	2394	2979	843	1638	2437	2001	2467	2532	2912	2039	2128	1771	1462	1639	1172	1742	1537	2633	2177	1771	1930	2650	2898	1565	1921	1840	3513
hexitol	979	589	1045	886	686	878	858	706	39	852	630	1021	929	560	982	635	874	742	336	416	1193	824	202	1059	756	942	728	975	898	799	636	674	948	722	1067	884	778	562	862	493	713	856	827	1073	1103	632	1065	790	168	731	680	597	1020	961	1034	1143	714	774	839	429	635	985	745	983	958	899	570	889	849	871	742	1042	778	1094
hexadecane	1085	1807	4156	2324	1524	1141	6505	1628	7880	3185	2485	3571	2955	5745	1922	3942	7669	1176	2393	2098	998	973	6220	1648	1142	2341	2422	2267	4379	3151	1060	6499	4569	3185	6025	8244	2820	7399	6080	2327	1873	1282	2628	2582	4983	1056	1021	1704	3993	3207	1660	2163	3252	2718	3324	1032	2810	11711	2922	3108	6334	2713	4505	2523	2418	2022	7751	4874	3586	1066	8313	1666	1496	1213
heptadecanoic acid	2788	2318	2726	2593	3362	3482	4370	5805	2769	951	2393	3721	2428	2578	1915	3596	2480	3029	3891	3806	3309	1886	1689	1138	2527	1917	2266	3489	3596	2563	2612	3509	3411	2650	4104	3574	2348	2873	3358	2229	2439	2275	2150	2758	2524	3388	2410	3443	2436	2637	3036	5207	3587	2887	3112	3139	3093	6175	3033	2195	4575	1930	2644	1827	2864	2474	2349	2204	2941	2651	3505	3382	2958	2983
glycolic acid	2302	2193	2325	2472	1136	2410	2955	1554	2405	3976	2540	1956	2630	3219	2144	2717	4825	4139	2831	3534	2555	2956	2486	3524	1468	2071	3252	713	2965	2813	3789	2041	4753	1718	3608	2484	3042	3540	2990	3539	1968	4030	1232	1732	3640	4023	1456	3012	2766	184	2815	3776	1880	1479	2667	2113	1578	3057	3290	3068	2336	3239	1870	818	3696	2668	2274	2330	2457	2626	2396	2097	3187	1989
glycine	31419	52579	43102	41226	45463	46952	41719	55153	34208	41476	39255	39599	44266	38214	37233	39103	39149	39888	43793	36843	43925	38886	41263	36768	44448	38493	76861	35382	42416	35270	32227	55451	40024	28621	52261	43824	36865	30708	53840	42619	31779	27840	48149	47288	17195	52939	50046	28054	22617	24566	26052	43497	51560	31973	37227	40239	37817	52542	46731	38283	54550	46923	40480	44097	32054	33122	35661	33894	38140	35300	44512	45275	40500	43938
glycerol-alpha-phosphate	913	1407	2704	1557	1722	2454	1352	1613	2035	2663	1868	678	1660	2298	1220	2624	2185	1579	2104	1544	1880	2295	1901	842	2118	2241	1740	3420	2120	2060	1796	2055	2543	2261	2868	2377	2855	1562	2068	1491	1801	1617	1708	2309	2496	1039	2683	2324	2297	1619	2010	1526	2876	1239	1849	1881	3126	1183	2679	1484	1753	2615	2431	2124	2219	2060	747	2524	2343	1328	2686	2235	1847	3519
glycerol-3-galactoside	757	747	922	967	440	1244	365	100	198	827	123	580	339	32	912	557	75	52	73	44	540	893	685	718	608	986	695	239	309	257	230	199	358	216	81	49	124	103	107	93	66	940	595	850	1068	683	582	231	233	239	516	166	277	42	39	87	156	35	51	1299	66	483	296	708	384	586	152	443	258	67	33	95	74	292
glycerol	51033	34895	68572	43424	64483	60267	85578	123567	108144	57430	104311	94566	73987	96089	46161	100496	67034	96468	95990	86083	58634	40577	43351	39058	32578	40560	51877	85287	83428	67124	96261	91249	89322	98623	79889	67682	61918	97956	75162	53650	101202	63394	65901	84524	81336	75927	56834	126739	106809	101658	98186	105262	89443	124799	106174	106871	81882	155836	89075	65286	109366	53218	53808	42884	111741	75884	113647	86219	78115	132404	81242	110829	88555	97064
glyceric acid	1237	1182	1987	1706	2214	1657	1592	1860	1930	1679	1564	2398	2120	3651	1010	2372	2961	2360	1980	1785	1508	1184	1346	1137	1407	1423	1246	1902	2248	871	1871	2695	3670	1490	2037	1635	2359	1724	2373	2417	1888	1271	1820	2648	1804	1318	1844	1814	2013	2083	1574	1956	2169	1035	2346	2923	2088	2382	2111	1869	1512	1779	1465	488	2315	951	1691	1723	2248	3048	1712	2191	3461	3395
glutamine	29995	27470	22570	16679	31610	25214	35207	27951	25136	14009	37154	33052	29953	12112	12041	19978	17462	28553	34606	26842	16479	15044	21013	14148	10413	13086	24197	14571	23171	30694	22499	30816	29452	19650	19874	28957	18555	17941	12325	16285	38001	26178	21387	28045	17341	33886	17926	30953	27024	19978	33868	35323	27879	18647	42698	23892	17648	42505	18456	37532	19020	15810	13618	22414	35988	15779	31168	25778	22651	33118	19883	38054	24685	23288
glutamate minor	889	4734	3318	1571	2391	3452	1273	3529	2602	3500	1352	2612	1036	1703	3290	2188	3894	1965	1918	1949	3928	2237	2506	2524	4686	2776	2188	3346	1968	714	618	1798	1913	2649	2444	3469	3415	1648	1497	1702	1440	1878	2236	2356	1489	3654	3836	2701	1673	1801	2130	1439	2627	1506	1495	1805	1239	2975	2734	1628	3693	3466	2787	2347	2515	2700	1432	2060	2364	1912	1977	2287	2683	4462
glutamic acid	3741	10162	7691	4021	5023	6346	4204	6137	5213	6524	3373	6976	4802	4427	6160	4693	7038	3189	3622	4353	8392	5182	5634	5889	8184	6089	5526	8268	7301	3814	2804	3738	4216	5139	5564	8438	6643	4312	4561	3604	3567	4336	5031	4878	4567	8019	7776	5908	4008	4036	5215	3519	6279	3455	2859	3670	5711	4984	6187	4214	4260	7631	5064	5395	6203	5581	3809	5018	5258	4133	5722	3307	4753	8265
glucose-6-phosphate major	190	146	377	305	254	428	221	304	488	352	298	555	1033	314	290	413	643	370	238	267	555	259	192	308	69	380	215	1689	1055	262	419	313	315	280	591	452	971	353	780	317	300	195	293	193	620	158	269	326	345	433	582	188	327	337	294	375	147	179	286	256	267	214	427	249	357	169	277	385	245	311	380	370	351	2207
glucose	254146	212298	313898	176527	289570	230164	469853	238191	477466	320588	308127	392648	387671	381607	288798	287911	199353	307405	277531	351445	230478	265188	206396	253359	210519	294152	270360	390298	400603	262171	450985	218220	463925	474263	310906	331480	341522	286052	240152	297620	542650	370257	389037	366122	368823	304637	251893	391288	590074	636773	520018	233426	297540	603406	485473	592578	498999	321495	248610	322599	308985	287465	235209	259601	399481	517141	361607	290633	375218	198330	403199	373771	236606	312333
gluconic acid	540	277	470	564	223	312	217	174	94	211	58	177	110	52	316	69	50	68	132	79	347	382	482	239	481	173	136	175	159	131	67	167	213	78	115	96	63	39	105	25	78	162	138	280	550	266	261	42	54	185	200	115	141	130	48	76	169	144	62	242	170	645	193	311	170	284	69	87	162	60	89	61	56	174
galacturonic acid	747	408	1081	873	580	1008	930	451	936	830	626	1632	927	765	934	1213	905	911	1588	761	872	1158	492	501	813	648	550	1079	1413	453	872	935	976	718	774	1152	438	703	1101	787	909	682	711	659	415	540	918	1171	850	1101	1070	767	1243	1178	1205	423	906	685	949	879	600	786	918	738	1310	1377	703	770	968	1602	691	918	748	1241
fumaric acid	3112	2019	3439	1606	1578	3101	1726	3392	5024	1741	1776	2933	3691	3235	4201	2094	3001	1756	2674	2186	1672	3022	2669	3128	2453	4113	1958	3095	5285	2187	4580	2498	2139	3945	3197	3352	3848	3277	3738	4083	2946	3126	2475	2264	4409	3760	2593	3823	4055	2420	4159	6758	2985	2872	2472	3490	2110	4453	3310	4901	2348	5966	1425	2037	4220	2346	4486	4638	4819	4587	2437	3724	4273	3242
fucose	2568	1729	2946	3174	2283	3219	4259	4192	5568	1879	3748	5650	4819	4726	2028	5362	6369	5296	7070	4713	2449	2703	2851	1964	1860	2325	2291	4552	5064	3501	3228	3833	3318	3098	4528	4506	4933	4060	5207	3261	4575	2665	2762	2414	3194	2684	2800	3978	4231	4314	3874	4878	4139	3722	3656	4656	4186	5946	4450	2303	5775	2379	3430	1832	4443	3315	3476	3616	4033	4289	3531	4332	4793	5065
fructose	1018	1011	1050	745	807	1082	1282	1078	653	827	689	1035	1474	914	949	461	1285	746	758	699	945	1087	3029	997	1958	1786	915	1397	1227	1270	903	1188	1090	806	1373	1118	633	374	950	457	855	757	719	785	972	726	851	696	1331	866	893	645	819	708	552	806	807	518	730	666	704	1109	1974	507	903	809	737	867	814	618	954	813	949	588
ethanolamine	10534	7573	9903	20731	9478	13458	12988	17804	9047	11447	11832	14104	9456	11306	11420	12825	12756	10662	14665	9993	15564	9301	8950	8282	171	9385	7415	11062	10859	9186	9594	10601	11810	10252	10235	10319	9383	11693	15437	11145	11484	7489	8249	8902	10254	14931	11939	9498	10360	10010	10349	16229	13227	14004	10353	202	11711	19411	13653	7650	22501	10713	12235	8700	10125	11174	19404	10248	176	15968	11620	22960	12223	13026
dehydroascorbic acid	480	323	387	693	472	430	334	413	397	631	716	425	352	812	658	693	532	698	896	710	406	798	526	584	911	674	456	639	438	601	667	695	494	454	882	289	449	738	1447	964	534	563	459	580	402	452	550	604	358	612	500	555	614	1199	645	648	560	593	1205	663	455	456	821	522	636	383	481	612	620	578	574	828	644	560
cystine	1052	699	476	757	557	428	583	395	418	899	1255	343	757	718	739	759	718	1635	1090	1210	396	669	790	1292	445	613	845	366	578	752	1080	519	486	634	727	909	392	964	392	970	1325	894	942	747	435	474	791	645	817	532	891	704	804	1079	1053	1092	861	431	435	845	428	799	421	680	840	528	1356	731	537	1837	1218	724	750	462
cysteine	1875	1735	3055	1161	1351	557	1392	1231	1470	1883	1976	1860	2131	2247	1885	1442	889	1223	1133	1327	1314	2339	1429	2589	1628	1809	1800	1374	1471	1886	1011	1135	604	2199	833	967	1666	1350	478	774	1525	1510	2037	1205	744	1393	2245	1660	872	1370	1511	522	1164	1895	882	886	1851	668	1091	2009	899	2818	1657	1744	2050	2124	1849	1658	1543	1205	1834	1460	1103	1758
creatinine	9222	4650	4027	2871	1698	1895	3682	4233	4713	5127	3494	6783	7581	11391	4677	6996	11067	17820	5651	12319	3411	3968	6143	9360	6033	9052	6763	9094	4538	4361	8155	2152	3098	5505	4069	16631	16536	8745	5184	14250	5481	6971	7507	3023	3509	3011	6097	9395	8327	3083	6560	7025	9261	5585	9812	7179	5300	12235	11110	8301	10311	9123	5802	5382	9799	6989	9735	7077	5831	11596	13866	10257	12719	5891
conduritol-beta-expoxide	2159	2008	2210	2905	1859	2668	1370	672	684	2463	696	1045	1062	498	2476	515	724	414	603	528	2188	2254	1912	2193	1895	2046	1835	1166	1150	1278	688	786	1150	1067	782	557	612	499	636	548	471	2121	2422	2432	2165	1548	2120	858	724	916	812	533	1469	611	609	667	782	427	619	2842	456	1394	1519	1509	1062	1441	1093	847	746	556	452	598	469	654
citrulline	5528	2332	3696	3874	1671	3041	1847	2234	1891	2385	1353	2441	2872	2832	1870	1811	2776	1609	1998	2439	1942	2346	3443	2664	1484	2041	2222	1420	2123	3769	2603	1376	2604	1760	1507	3455	1543	2257	1073	1650	2387	3978	2261	2599	2276	2729	2540	3329	2199	1316	2545	4132	1499	1314	2013	1402	2656	2426	1078	2992	1788	2841	863	2400	3404	1839	2714	2395	1918	2248	2811	1763	2058	2135
citric acid	63266	50903	86405	94181	55170	96865	95518	80887	97199	82416	89728	143438	107546	61120	65852	96689	115026	74865	95670	97844	61571	69995	54775	55656	52659	56254	47782	99453	126453	57938	89843	72946	76467	89084	76584	79293	73176	78291	93285	57019	80648	55090	64176	71986	83787	88087	78403	103765	100366	117405	90114	123997	94680	73877	91888	90604	61597	86633	73774	61602	54879	68392	86695	64799	124808	94516	96550	86873	109178	97723	82392	69808	72230	114940
cis-gondoic acid	35	40	78	50	69	75	91	97	67	112	99	104	75	60	23	17	93	125	69	115	92	50	37	31	72	32	40	110	72	73	152	93	104	80	99	96	84	113	108	57	89	84	79	56	132	93	59	187	83	77	122	242	128	60	85	104	112	212	135	46	128	39	75	51	85	98	74	87	96	104	72	125	97	135
cholesterol	116404	89335	170306	142931	218276	139337	149146	174505	137089	144845	216165	157716	127951	143006	114556	222235	184664	265822	237434	216490	145671	173290	158285	144661	130994	124748	133172	167729	167388	176339	152749	245613	183894	152243	212711	170565	189340	161816	199251	177936	182806	158291	175274	207409	155743	118489	183193	150375	124741	132604	168191	119695	238759	147022	194398	196583	184729	161409	189537	142104	181160	122575	179347	187262	144941	120708	127325	125279	184999	156769	177792	171207	170580	230615
capric acid	227	171	82	257	106	248	329	360	209	385	318	264	348	227	175	391	512	286	481	377	247	477	246	266	189	113	127	280	328	282	377	430	461	299	405	353	132	289	233	295	469	433	407	321	212	139	229	315	208	315	529	388	452	280	175	304	412	303	112	168	357	204	247	272	201	255	272	301	225	518	176	339	368	367
beta-alanine	396	656	550	703	617	682	361	794	378	815	553	669	322	340	644	421	520	247	322	346	688	522	604	328	456	320	286	512	715	426	221	733	665	421	485	396	229	314	493	278	333	264	221	299	578	1030	611	277	244	355	509	331	575	311	292	275	648	213	454	251	669	493	702	695	403	445	303	563	524	416	431	395	482	823
benzoic acid	7914	9427	9282	8534	9974	10662	12695	10414	10529	9974	12056	10034	10696	9334	6693	12775	12341	14469	13978	14084	8138	10979	10100	9430	7433	7663	9599	9980	12224	11373	11201	11858	11565	8443	15030	11434	8341	11199	13102	10816	11511	10304	9199	11387	9156	10026	9415	11423	6608	6347	12691	12423	5235	9322	11093	10359	9135	17621	11131	10427	12762	9443	10853	9360	11215	6680	10730	6732	8094	12725	12106	12474	12501	12642
behenic acid	886	761	967	947	802	1196	1309	1318	820	1032	1017	1260	834	908	757	1101	854	1057	1289	1151	903	970	868	736	938	640	738	976	2405	785	796	1114	1118	868	1456	4430	961	838	1394	850	8725	730	940	1021	898	1017	844	3730	850	968	576	1180	1048	738	1093	1061	901	1302	1428	619	1394	894	959	1121	1050	960	982	685	914	836	1137	897	1052	1038
aspartic acid	5045	3786	7411	7869	4405	3214	3080	3177	2578	6837	2213	4059	3500	2769	5055	2600	6224	2251	2641	2949	7513	7481	7424	5472	8512	4619	3274	4884	5878	5303	3285	3082	3674	3333	4939	6045	4437	2367	4748	2491	2415	2899	4264	4039	4466	3604	7009	3310	1592	2282	2745	2029	4750	1858	1489	2057	8152	1512	4429	1733	2842	7873	5810	5000	3739	3370	2428	3178	3156	1992	4384	2678	2871	5170
asparagine	3930	16294	4516	3090	4175	2998	3471	17292	3505	3908	3687	6105	4479	4359	2780	4853	2788	4774	5455	3577	2829	3883	4719	4638	3085	4446	5069	2350	3607	4379	4019	3988	1650	4206	2641	2803	5041	4114	4488	4029	2699	5645	4676	4728	3966	6015	3756	3485	3305	3861	4051	4227	5879	3278	3116	2707	3798	3727	3500	7715	3073	3907	2510	4525	7557	18950	3224	3016	4638	5621	4016	3920	3607	4983
arachidonic acid	1971	1333	2185	1531	2621	2023	3984	5016	2004	3543	3882	3524	3382	3144	2299	5379	3392	4046	1742	4378	2517	2373	2118	952	688	1274	2470	4938	3852	3636	2766	4383	5208	3723	4589	4616	3193	3126	4268	2460	4322	2063	2712	3995	2555	3476	2293	4454	3182	3388	4753	5042	5262	3256	3896	4885	4422	5986	5131	1215	5872	2522	2420	2630	3125	2341	3058	2744	3330	3218	4065	4148	3979	4508
arachidic acid	2984	2229	2850	2984	2960	3132	4254	4109	2840	2957	2614	3651	1733	2255	1924	1923	1626	2092	4246	3617	2926	605	2071	1983	2659	1592	2120	3210	5270	2244	1932	3672	3665	2824	3821	895	2835	2755	3697	1730	3027	1842	2314	2872	2230	2842	1189	2798	2202	2781	2799	2219	2662	2259	3151	2968	3090	4387	3189	2074	3700	1742	2168	2754	2532	2646	2291	1410	2564	1971	3278	2308	2619	2840
arabitol	1146	1598	1998	2527	1311	2567	955	913	1116	1657	938	1472	1142	804	1989	949	1172	822	1191	777	1658	1714	2331	1177	646	964	1069	1087	1302	1407	227	1081	1028	898	1065	922	905	776	785	642	816	1700	1508	1850	2290	1531	1678	985	1050	1174	1380	1186	1505	878	1028	1116	1128	953	912	1834	841	1901	1408	1808	1659	1450	1117	1108	1090	1145	912	1135	1036	1242
arabinose	833	1624	2268	727	4613	2489	1595	1575	2436	1891	1963	1984	1605	1285	763	3078	2413	1907	1172	1462	3575	1465	1836	553	878	1087	3533	2491	2084	1716	87	2229	1571	836	2476	3484	4205	1656	2453	1578	1209	2233	1232	1769	1676	1689	2210	1196	1130	891	1611	922	2032	1080	1027	1326	2915	1960	2728	2880	2474	776	1583	1685	1423	1318	772	1615	558	168	1965	1638	2464	6027
aminomalonate	2202	1583	1571	1352	1249	829	688	1330	1158	1455	1145	1005	2139	2008	1029	1197	2185	1921	938	784	1289	1412	2008	1245	1508	2000	6040	984	1102	2276	1628	1575	1247	914	1262	2666	233	1357	1390	2476	1448	2089	2572	1429	798	955	1688	1824	1413	602	1421	2119	2571	836	1169	1276	1101	2042	2828	2097	1208	1827	1269	1337	1591	886	1298	1449	1362	2000	2510	1979	2632	1417
alpha-ketoglutarate	3211	4067	6404	1305	1290	2743	2635	2484	6745	3200	1164	3079	3287	1063	5002	2373	707	743	990	1407	2475	3965	2415	4437	2090	3361	2965	2985	6148	1262	3266	388	1239	4655	1114	1930	2681	2735	2582	2093	3023	4748	3286	3141	4781	6387	2383	3592	4719	5353	2914	5772	1766	4427	3026	3737	2540	3898	1664	4538	1900	3923	862	2763	6186	6524	3616	2922	4126	3815	1540	1544	2112	3722
alpha-aminoadipic acid	397	237	370	475	240	315	242	236	263	325	329	269	264	190	334	351	404	383	366	202	371	291	412	339	243	179	301	332	301	244	395	322	92	277	333	466	359	51	344	233	395	372	340	366	422	280	389	474	300	359	352	304	362	410	650	486	455	363	300	478	263	244	296	323	499	308	340	313	458	447	395	511	549	366
allantoic acid	1956	1315	571	3700	1134	3424	2663	629	2500	1652	2251	5361	2228	2266	493	1709	3240	1529	3989	768	547	750	1148	1177	544	1288	786	2460	2938	1499	1083	1393	2195	1021	1811	2008	1534	1368	1829	2462	2060	879	705	863	1460	364	670	2749	2047	1412	870	3884	1403	845	496	783	1838	365	2161	838	345	720	2133	1211	1176	1505	712	1882	1687	1163	649	1073	1035	3108
alanine	217446	342530	172734	145735	156470	110748	84642	211597	118363	174438	93158	113336	143417	191984	218247	96610	105054	103347	68931	105375	162363	151288	150514	191102	197011	243647	188759	98445	93074	189742	85175	96477	72758	134052	97156	148502	177196	110279	103797	172789	100787	179519	170104	126796	98971	212356	211729	128777	107076	122525	100394	155848	149250	140867	111080	114200	146288	139350	109784	193787	150654	185328	134488	180799	127956	174333	92508	137767	107304	122845	121209	151333	113680	106091
adenosine-5-monophosphate	1631	1683	7331	6298	843	4795	4298	1415	439	12011	2811	4851	3836	1082	6336	7286	3656	3717	6308	6069	3835	13077	4234	8755	5425	3450	1648	7826	9297	3905	6731	2571	5065	5388	9717	4875	327	8359	5752	1432	4706	2671	8489	8110	1841	5286	1027	2589	1402	2055	5534	2189	1501	4962	4125	3038	2395	369	2472	238	1169	9063	5307	8755	5941	5855	5055	199	161	5649	5358	2703	2715	1464
adenosine	733	898	387	499	3321	106	115	456	255	2963	3079	112	77	606	511	1090	262	1445	896	431	174	2243	517	527	346	457	1298	361	112	958	671	718	1991	1806	682	175	164	236	240	250	1149	3486	2542	3165	120	1495	447	2695	77	128	106	327	61	824	592	292	135	387	265	595	1034	260	408	1507	158	245	420	168	185	300	297	264	712	62
aconitic acid	231	223	20	408	266	282	280	103	266	359	342	427	247	37	32	42	265	485	0	340	46	31	296	318	12	224	214	2	70	208	85	0	260	342	26	6	456	285	92	18	1	474	26	251	284	239	29	323	14	392	22	24	368	45	318	48	31	26	245	518	0	26	288	25	353	365	269	101	434	291	330	270	322	407
5-methoxytryptamine	24732	30950	23567	21526	28903	23971	30728	34309	14014	44329	24671	21665	16340	20575	27023	39768	20508	25375	37571	30658	12831	29063	21586	32064	31360	30486	17830	22305	17477	17490	28522	19735	35340	31881	37548	27285	15344	26703	32320	18525	27858	23626	40198	42634	16034	30908	15434	31844	22036	23502	27540	32150	19023	27222	26401	28941	29360	34312	20232	7552	39536	25552	20157	20310	24498	25188	25916	17816	9972	23831	34401	27577	23842	8697
3-hydroxybutyric acid	5437	4026	3503	6484	6881	13235	45222	30929	40219	6630	47452	16817	18412	30470	13972	123639	108483	144053	127886	119223	6361	6048	2662	7245	9104	18441	12279	50609	38325	5686	41940	36567	3016	29515	62220	99771	26688	142823	66320	23555	116158	16431	16630	11213	16193	10890	8564	43934	28270	19727	73541	104795	27754	79502	115817	69126	50997	125431	74765	21317	25138	8786	15349	3758	25933	15057	55439	31128	47710	131829	69264	77828	112639	98133
2-ketoisocaproic acid	2581	2922	4327	2331	2838	3007	3713	3421	5686	2976	5577	4075	4453	4706	4209	6361	3429	6766	4387	7235	3035	2613	2705	3538	2811	3430	2990	4500	4119	2719	4487	3132	3578	4098	2689	4617	4304	6540	5819	7890	5651	3343	4082	3930	3537	3432	3475	5081	6473	4459	5079	5887	2646	6167	4939	7832	5135	5327	3518	3252	5863	4842	3103	3040	4700	3605	6112	1477	5984	6324	3776	5454	5152	5052
2-hydroxyglutaric acid	448	377	982	335	280	461	338	526	740	446	391	427	676	364	515	313	338	216	266	184	267	522	391	421	221	337	324	448	930	285	320	278	378	395	188	206	481	428	426	316	317	497	366	220	370	298	487	482	561	721	286	420	298	452	271	385	356	332	366	511	170	509	315	242	817	768	473	723	441	591	357	223	520	831
2-hydroxybutanoic acid	4532	4512	5597	5917	2431	6136	4887	6497	8916	5580	6271	6160	12133	6700	7935	17881	21205	17726	15872	28740	5148	4667	5950	6435	5675	7841	7273	6575	4293	2101	5964	2226	4330	6150	8852	2347	5510	18505	11125	10534	13394	4706	5204	5191	6532	7781	6043	7791	8725	9259	12027	20314	6680	10043	15050	11042	15474	21706	12464	9310	10309	6556	4233	5099	7803	1802	6308	6920	9985	29091	6243	7053	15515	11223
2-deoxytetronic acid	392	231	492	578	475	501	383	453	563	421	613	683	588	420	328	566	639	716	624	583	286	369	454	392	336	294	312	538	713	379	549	80	447	329	408	482	347	451	395	423	377	316	320	386	375	314	565	458	354	431	387	718	873	346	414	479	299	710	698	316	384	393	574	302	501	358	505	474	426	554	364	494	424	531
2,5-dihydroxypyrazine NIST	1245	613	1895	935	725	1267	998	374	1386	994	1379	1807	1644	1316	1543	1082	1467	1429	1025	984	1318	1708	1153	1800	1400	1506	951	2133	1571	1306	2072	932	391	1723	724	1276	1815	1662	894	1175	886	1763	1562	722	1560	481	1154	1531	2054	1042	1547	787	1335	1450	1204	979	1309	504	1485	2001	510	1702	1303	1219	2687	1611	1589	1565	1032	2002	1669	1357	1203	1417
2,3-dihydroxybutanoic acid NIST	70	79	117	136	89	143	186	136	158	118	165	134	189	131	109	227	194	308	351	308	85	125	100	112	99	109	125	243	223	131	181	133	133	153	206	259	120	214	191	208	209	111	103	104	136	118	147	227	172	169	208	375	283	254	457	256	124	614	275	157	269	113	108	125	226	156	281	157	210	269	196	344	219	383
1-monostearin	166	231	366	358	649	457	265	607	292	312	339	244	393	396	377	424	307	386	827	121	319	280	279	244	219	224	284	488	646	362	246	720	332	240	681	725	550	369	1112	453	926	262	260	536	680	211	225	558	339	187	282	241	453	120	265	327	147	387	361	284	537	272	281	274	464	291	227	356	403	167	373	437	477	453
1-monopalmitin	563	161	491	444	824	1268	471	627	350	201	370	472	391	454	321	577	426	558	1433	540	484	459	534	428	249	356	689	450	942	449	349	1503	461	377	1175	723	477	477	1238	424	541	477	523	146	1238	764	540	475	426	306	450	727	648	334	448	385	350	612	562	367	684	256	381	434	415	304	340	369	386	407	366	509	458	503
1-monoolein	860	901	2047	1280	3302	1125	1676	1059	704	3235	1189	757	741	1124	963	7540	862	804	1891	1685	1602	2303	2064	795	592	2000	3015	839	1085	1006	869	1100	1133	629	1187	1129	973	724	718	789	733	3186	3323	2694	1143	1135	2484	1230	793	793	943	1076	1497	6036	1170	1440	1024	1397	793	1944	944	5039	803	1320	763	5736	544	851	588	784	1421	849	562	1037

metabolite_name	retention index	quantitated m/z	BB ID	spectrum	PubChem	KEGG	InChI Key
xylulose NIST	553450	173	31632	85:1861.0 86:702.0 87:1148.0 88:324.0 89:10095.0 90:1041.0 91:452.0 94:60.0 95:96.0 96:155.0 97:114.0 98:195.0 99:528.0 100:1225.0 101:2618.0 102:774.0 103:9082.0 104:930.0 106:381.0 108:16.0 109:127.0 110:14.0 111:327.0 112:10.0 113:567.0 114:3170.0 115:1092.0 116:1102.0 117:15978.0 118:1867.0 119:1700.0 120:3.0 125:55.0 126:826.0 128:264.0 129:1798.0 130:91.0 131:1527.0 132:491.0 133:5046.0 134:701.0 135:702.0 136:6.0 138:23.0 139:35.0 140:117.0 141:192.0 142:1927.0 143:502.0 144:243.0 145:139.0 147:24713.0 148:5028.0 149:2526.0 150:315.0 151:220.0 152:65.0 153:26.0 154:550.0 155:126.0 156:229.0 157:190.0 158:134.0 159:489.0 163:1175.0 164:44.0 165:68.0 166:65.0 167:36.0 168:213.0 169:140.0 170:31.0 171:1546.0 172:1120.0 173:8785.0 174:1555.0 175:664.0 176:105.0 177:250.0 178:554.0 179:28.0 180:36.0 181:14.0 183:52.0 184:333.0 185:51.0 186:216.0 187:29.0 188:320.0 189:626.0 190:179.0 191:151.0 192:102.0 193:67.0 194:3.0 196:14.0 198:154.0 199:323.0 200:305.0 201:773.0 202:842.0 203:501.0 204:973.0 205:9917.0 206:2401.0 207:662.0 208:84.0 210:108.0 211:29.0 212:18.0 214:161.0 216:100.0 218:34.0 220:4.0 221:172.0 222:37.0 226:43.0 228:1.0 229:573.0 230:121.0 231:97.0 232:499.0 233:91.0 235:27.0 236:10.0 240:52.0 241:22.0 242:171.0 244:64.0 246:28.0 248:11.0 255:29.0 256:9.0 257:221.0 258:12.0 259:66.0 260:85.0 261:68.0 262:334.0 263:3974.0 264:1269.0 265:391.0 266:19.0 269:40.0 270:19.0 271:7.0 274:9.0 280:44.0 281:11.0 282:48.0 285:7.0 286:20.0 287:19.0 288:212.0 289:27.0 290:6.0 296:8.0 299:16.0 300:38.0 301:44.0 302:122.0 305:16.0 311:18.0 317:43.0 318:72.0 325:6.0 329:4.0 332:1.0 333:198.0 334:153.0 335:141.0 336:141.0 338:1.0 343:10.0 345:15.0 348:2.0 351:57.0 356:19.0 358:19.0 360:171.0 361:16.0 364:291.0 365:143.0 366:142.0 367:13.0 368:1.0 373:12.0 374:13.0 375:137.0 377:47.0 378:3.0 380:8.0 387:36.0 390:6.0 392:8.0 395:5.0 396:4.0 397:13.0 402:6.0 411:4.0 413:6.0 418:4.0 421:16.0 425:2.0 429:12.0 431:12.0 432:6.0 436:31.0 441:7.0 444:20.0 452:45.0 453:79.0 454:20.0 467:33.0 468:1.0 477:3.0 483:5.0 484:29.0 489:2.0 490:24.0 495:4.0 500:2.0	439205	C00312	LQXVFWRQNMEDEE-PYHARJCCSA-N
xylose	544100	103	114791	85:81.0 86:434.0 87:369.0 88:168.0 89:3297.0 90:153.0 91:198.0 96:30.0 100:1260.0 101:908.0 103:31913.0 104:3384.0 105:2776.0 112:105.0 113:240.0 114:586.0 115:370.0 116:178.0 117:2041.0 118:237.0 119:482.0 121:19.0 123:18.0 124:32.0 126:98.0 127:127.0 129:2166.0 130:428.0 131:1088.0 132:170.0 133:3096.0 134:379.0 137:20.0 142:128.0 143:380.0 145:269.0 146:60.0 147:7545.0 148:915.0 149:765.0 150:97.0 157:112.0 158:55.0 159:30.0 160:3418.0 161:382.0 162:97.0 163:232.0 164:132.0 165:48.0 167:27.0 168:181.0 170:37.0 172:94.0 173:162.0 175:247.0 176:80.0 188:19.0 189:2681.0 190:399.0 191:463.0 198:94.0 200:52.0 203:123.0 204:530.0 205:582.0 207:184.0 215:73.0 216:201.0 217:9744.0 218:2108.0 219:761.0 221:202.0 232:60.0 233:452.0 234:414.0 235:74.0 236:47.0 240:48.0 251:16.0 256:123.0 257:43.0 262:155.0 263:55.0 277:549.0 278:192.0 279:89.0 280:39.0 288:52.0 290:31.0 292:20.0 295:26.0 306:23.0 307:3677.0 308:725.0 309:342.0 310:87.0 320:19.0 332:29.0 363:29.0 387:29.0 406:52.0 419:33.0 422:22.0 424:21.0 440:17.0 442:42.0 467:22.0 480:21.0 490:20.0 495:42.0	135191	C00181	SRBFZHDQGSBBOR-IOVATXLUSA-N
xylitol	567437	217	5857	85:22.0 87:53.0 88:95.0 89:312.0 94:15.0 99:38.0 101:376.0 103:3875.0 104:345.0 105:78.0 107:25.0 108:24.0 110:68.0 113:18.0 115:63.0 116:117.0 117:1418.0 118:103.0 119:73.0 129:1604.0 130:163.0 131:367.0 132:26.0 133:712.0 135:29.0 142:33.0 143:88.0 147:3295.0 148:560.0 149:319.0 155:12.0 157:214.0 159:20.0 163:58.0 169:22.0 171:40.0 175:99.0 182:58.0 189:476.0 190:74.0 191:333.0 192:19.0 193:15.0 203:146.0 204:368.0 205:1143.0 206:235.0 207:58.0 208:31.0 213:9.0 217:3381.0 218:764.0 219:285.0 220:63.0 221:24.0 222:29.0 229:15.0 230:5.0 243:159.0 244:12.0 254:42.0 273:1.0 277:63.0 278:38.0 279:15.0 284:7.0 288:7.0 290:3.0 291:26.0 295:20.0 307:483.0 308:139.0 309:50.0 310:29.0 317:31.0 318:23.0 319:361.0 320:75.0 332:39.0 340:1.0 366:24.0 418:5.0 423:1.0 424:12.0 449:5.0 456:24.0 465:15.0 467:3.0 472:7.0 499:3.0	6912	C00379	HEBKCHPVOIAQTA-NGQZWQHPSA-N
xanthine	701688	353	1669	85:2517.0 86:3710.0 87:2079.0 88:382.0 89:398.0 90:80.0 91:121.0 92:294.0 93:389.0 94:217.0 95:887.0 96:502.0 97:447.0 98:2556.0 99:3280.0 100:20394.0 101:2912.0 102:1806.0 103:2337.0 104:350.0 105:1446.0 106:113.0 107:15.0 108:151.0 109:225.0 110:796.0 111:2460.0 112:928.0 113:1375.0 114:1007.0 115:2460.0 116:1524.0 117:4430.0 118:716.0 119:955.0 120:203.0 121:149.0 122:214.0 123:385.0 124:753.0 125:1299.0 126:927.0 127:713.0 128:2133.0 129:570.0 130:2669.0 131:17683.0 132:4507.0 133:9141.0 134:902.0 135:654.0 136:317.0 137:441.0 138:525.0 139:911.0 140:685.0 141:1032.0 142:1839.0 143:1189.0 144:1769.0 145:616.0 146:309.0 147:84747.0 148:13824.0 149:7320.0 150:878.0 151:744.0 152:820.0 153:846.0 154:569.0 155:716.0 156:1197.0 157:2430.0 158:11345.0 159:2439.0 160:1405.0 161:291.0 162:120.0 163:70.0 164:555.0 165:318.0 166:708.0 167:738.0 168:653.0 169:1526.0 170:892.0 171:1982.0 172:2044.0 173:1365.0 174:2816.0 175:583.0 176:255.0 177:155.0 178:451.0 179:306.0 180:690.0 181:1323.0 182:625.0 183:1021.0 184:830.0 185:665.0 186:246.0 187:124.0 188:314.0 189:201.0 190:113.0 191:118.0 192:172.0 193:266.0 194:461.0 195:394.0 196:455.0 197:832.0 198:817.0 199:334.0 200:215.0 201:63.0 202:47.0 203:31.0 204:167.0 205:787.0 206:1099.0 207:789.0 208:613.0 209:498.0 210:743.0 211:589.0 212:251.0 213:64.0 214:219.0 215:112.0 216:56.0 217:96.0 218:145.0 219:194.0 220:462.0 221:1323.0 222:1301.0 223:1229.0 224:983.0 225:547.0 226:281.0 227:208.0 228:106.0 229:77.0 230:44.0 231:56.0 232:97.0 233:15.0 234:67.0 235:410.0 236:1550.0 237:1053.0 238:5251.0 239:1475.0 240:674.0 241:319.0 242:103.0 244:3.0 245:53.0 246:38.0 247:136.0 248:12.0 249:383.0 250:326.0 251:653.0 252:1364.0 253:811.0 254:591.0 255:251.0 256:306.0 257:108.0 259:8.0 260:48.0 261:54.0 262:56.0 263:1232.0 264:341.0 265:5889.0 266:1421.0 267:607.0 268:486.0 269:755.0 270:251.0 271:181.0 272:93.0 273:51.0 274:67.0 275:14.0 276:24.0 277:437.0 278:4264.0 279:13335.0 280:4864.0 281:3735.0 282:997.0 283:538.0 284:211.0 285:94.0 286:59.0 287:83.0 288:27.0 289:9.0 290:7.0 291:44.0 292:36.0 293:652.0 294:16947.0 295:7531.0 296:3125.0 297:797.0 298:263.0 299:77.0 300:79.0 302:54.0 304:6.0 308:30.0 309:152.0 310:369.0 311:818.0 312:371.0 313:142.0 314:55.0 316:18.0 317:35.0 319:21.0 320:37.0 321:12.0 322:49.0 323:114.0 324:148.0 325:192.0 326:1336.0 327:810.0 328:304.0 329:95.0 330:58.0 332:23.0 334:35.0 335:26.0 336:37.0 337:1290.0 338:593.0 339:377.0 340:221.0 341:145.0 342:29.0 343:35.0 347:26.0 348:24.0 349:19.0 350:13.0 351:242.0 352:1176.0 353:49940.0 354:17591.0 355:8417.0 356:1768.0 357:564.0 358:92.0 359:65.0 360:46.0 361:93.0 362:121.0 363:132.0 364:132.0 366:36.0 367:1739.0 368:18993.0 369:6547.0 370:3076.0 371:677.0 372:202.0 373:42.0 374:31.0 377:12.0 378:2.0 385:7.0 388:43.0 390:48.0 391:36.0 393:14.0 398:1.0 403:4.0 404:9.0 406:32.0 409:21.0 422:6.0 424:5.0 425:35.0 437:29.0 438:5.0 439:16.0 455:12.0 457:3.0 459:12.0 471:6.0 476:11.0 487:21.0 493:16.0 496:21.0 500:29.0	1188	C00385	LRFVTYWOQMYALW-UHFFFAOYSA-N
valine	313502	144	3	85:2124.0 86:7630.0 87:1944.0 88:1239.0 89:198.0 90:140.0 92:81.0 94:103.0 95:66.0 96:941.0 97:782.0 98:2720.0 99:1558.0 100:41058.0 101:6555.0 102:3952.0 103:6374.0 104:899.0 105:633.0 110:1390.0 111:263.0 112:2218.0 113:1055.0 114:6510.0 115:2943.0 116:1153.0 117:4102.0 118:1273.0 119:1387.0 120:34.0 121:95.0 122:89.0 123:66.0 124:112.0 125:82.0 126:230.0 128:5308.0 129:3668.0 130:4722.0 131:5210.0 132:8091.0 133:9781.0 134:1607.0 135:73.0 139:40.0 140:117.0 141:133.0 142:2087.0 143:1279.0 144:224917.0 145:29590.0 146:11099.0 147:45446.0 148:7550.0 149:4466.0 150:414.0 155:26.0 156:4524.0 157:783.0 158:944.0 159:1039.0 160:998.0 161:282.0 162:98.0 163:804.0 164:39.0 165:79.0 166:20.0 167:15.0 170:15.0 171:60.0 172:145.0 173:89.0 174:897.0 175:278.0 180:20.0 186:53.0 188:101.0 195:23.0 200:29.0 201:57.0 202:231.0 203:1515.0 204:150.0 205:131.0 212:25.0 214:41.0 215:32.0 216:75.0 218:30778.0 219:7053.0 220:2659.0 221:383.0 222:79.0 224:11.0 227:21.0 228:488.0 240:23.0 246:1200.0 247:282.0 248:110.0 260:54.0 261:24.0 270:21.0 273:18.0 274:30.0 289:16.0 299:18.0 306:21.0 318:28.0 347:15.0 354:36.0 359:23.0 360:23.0 363:25.0 364:19.0 366:27.0 368:18.0 375:23.0 385:25.0 390:17.0 391:26.0 403:18.0 408:28.0 424:15.0 448:14.0 454:21.0 459:17.0 474:16.0 482:20.0 486:21.0 496:31.0	6287	C00183	KZSNJWFQEVHDMF-BYPYZUCNSA-N
uridine	861508	217	14815	85:38.0 86:16.0 87:11.0 88:11.0 89:85.0 91:9.0 92:3.0 93:5.0 94:11.0 95:26.0 97:5.0 99:146.0 100:46.0 101:72.0 103:551.0 104:39.0 105:323.0 107:5.0 109:17.0 110:8.0 111:3.0 112:3.0 113:55.0 114:1.0 115:80.0 116:27.0 117:70.0 118:2.0 119:12.0 121:6.0 122:6.0 125:1.0 127:42.0 129:189.0 130:39.0 131:87.0 132:7.0 133:129.0 134:30.0 135:16.0 136:2.0 137:1.0 138:2.0 140:13.0 141:13.0 142:8.0 143:122.0 145:4.0 146:6.0 147:292.0 148:117.0 149:29.0 152:2.0 153:23.0 154:15.0 155:18.0 157:13.0 161:6.0 163:8.0 165:2.0 167:8.0 168:9.0 169:326.0 170:33.0 171:29.0 172:5.0 173:5.0 174:28.0 175:8.0 179:4.0 180:4.0 183:11.0 184:14.0 185:50.0 186:5.0 187:4.0 188:9.0 189:36.0 191:111.0 192:7.0 193:22.0 197:2.0 200:3.0 202:40.0 203:16.0 204:88.0 205:2.0 206:6.0 207:29.0 208:6.0 211:23.0 213:41.0 215:17.0 216:17.0 217:933.0 218:189.0 219:95.0 222:8.0 223:24.0 224:7.0 225:2.0 226:9.0 227:3.0 228:3.0 229:6.0 230:28.0 231:18.0 232:3.0 233:1.0 235:1.0 237:2.0 239:2.0 240:4.0 242:1.0 243:83.0 244:16.0 245:53.0 247:1.0 249:1.0 250:3.0 253:1.0 257:17.0 258:25.0 259:171.0 260:27.0 261:13.0 262:6.0 263:9.0 265:14.0 267:9.0 269:2.0 271:6.0 276:6.0 278:5.0 279:1.0 280:9.0 281:4.0 282:10.0 283:4.0 284:4.0 289:2.0 294:3.0 299:25.0 301:2.0 302:3.0 304:8.0 310:10.0 311:1.0 312:1.0 314:5.0 315:15.0 316:2.0 317:3.0 322:4.0 324:4.0 325:2.0 326:5.0 329:2.0 330:1.0 331:2.0 333:39.0 334:6.0 335:4.0 336:2.0 337:2.0 338:3.0 339:2.0 341:4.0 343:2.0 346:4.0 348:6.0 351:5.0 357:6.0 363:3.0 364:5.0 367:1.0 368:2.0 369:1.0 370:7.0 372:9.0 374:5.0 375:5.0 377:2.0 378:7.0 379:1.0 381:2.0 385:1.0 386:2.0 387:2.0 392:1.0 393:2.0 394:5.0 396:7.0 397:7.0 403:5.0 406:6.0 408:7.0 410:6.0 412:4.0 413:1.0 415:1.0 417:2.0 418:2.0 419:3.0 422:1.0 425:4.0 429:5.0 431:1.0 433:4.0 435:2.0 436:5.0 437:7.0 438:1.0 442:6.0 443:2.0 446:7.0 448:1.0 450:6.0 451:5.0 454:2.0 457:5.0 460:2.0 461:5.0 463:7.0 464:2.0 465:4.0 467:3.0 474:2.0 478:9.0 481:4.0 489:3.0 491:2.0 492:1.0 493:3.0 494:2.0 499:14.0 500:3.0	6029	C00299	DRTQHJPVMGBUCF-XVFCMESISA-N
uric acid	730691	441	23	85:3006.0 86:5154.0 87:3017.0 88:706.0 89:685.0 91:208.0 92:147.0 93:161.0 94:85.0 95:336.0 96:306.0 97:450.0 98:2631.0 99:3540.0 100:32370.0 101:4842.0 102:2564.0 103:7632.0 104:909.0 105:1432.0 106:210.0 107:202.0 108:137.0 109:288.0 110:648.0 111:2136.0 112:611.0 113:1768.0 114:1646.0 115:2846.0 116:1906.0 117:4732.0 118:851.0 119:1234.0 120:212.0 121:150.0 122:111.0 123:193.0 124:531.0 125:1007.0 126:477.0 127:2119.0 128:1531.0 129:7588.0 130:4565.0 131:19581.0 132:4115.0 133:12725.0 134:1847.0 135:835.0 136:200.0 137:239.0 138:163.0 139:488.0 140:429.0 141:4257.0 142:1659.0 143:2837.0 144:1525.0 145:968.0 146:437.0 147:75237.0 148:11692.0 149:6445.0 150:708.0 151:565.0 152:422.0 153:429.0 154:424.0 155:1133.0 156:1317.0 157:2911.0 158:6123.0 159:1456.0 160:1629.0 161:605.0 162:245.0 163:143.0 164:134.0 165:151.0 166:164.0 167:635.0 168:736.0 169:1134.0 170:684.0 171:4443.0 172:6580.0 173:1792.0 174:4040.0 175:966.0 176:316.0 177:598.0 178:236.0 179:238.0 180:283.0 181:515.0 182:895.0 183:1008.0 184:1079.0 185:1067.0 186:411.0 187:280.0 188:1254.0 189:1532.0 190:937.0 191:7452.0 192:1440.0 193:840.0 194:218.0 195:694.0 196:382.0 197:808.0 198:996.0 199:2468.0 200:667.0 201:442.0 202:165.0 203:404.0 204:3918.0 205:1184.0 206:530.0 207:840.0 208:316.0 209:283.0 210:392.0 211:411.0 212:332.0 213:526.0 214:245.0 215:419.0 216:278.0 217:12551.0 218:2493.0 219:1206.0 220:284.0 221:1658.0 222:703.0 223:357.0 224:789.0 225:373.0 226:303.0 227:325.0 228:203.0 229:319.0 230:561.0 231:344.0 232:371.0 233:81.0 234:115.0 235:91.0 236:193.0 237:119.0 238:457.0 239:348.0 240:554.0 241:224.0 242:343.0 243:462.0 244:197.0 245:879.0 246:338.0 247:96.0 248:74.0 249:74.0 250:139.0 251:369.0 252:888.0 253:568.0 254:484.0 255:257.0 256:227.0 257:179.0 258:135.0 259:142.0 260:24.0 261:79.0 262:77.0 263:114.0 264:63.0 265:1882.0 266:690.0 267:832.0 268:357.0 269:307.0 270:203.0 271:198.0 272:122.0 273:141.0 274:51.0 275:69.0 276:112.0 277:240.0 278:209.0 279:733.0 280:380.0 281:309.0 282:222.0 283:217.0 284:262.0 285:155.0 286:143.0 288:59.0 289:80.0 290:94.0 291:908.0 292:366.0 293:810.0 294:1001.0 295:780.0 296:418.0 297:250.0 298:188.0 299:178.0 300:26.0 301:81.0 303:60.0 304:247.0 305:6305.0 306:1969.0 307:1067.0 308:738.0 309:446.0 310:543.0 311:449.0 312:302.0 313:128.0 314:194.0 315:110.0 316:89.0 317:201.0 318:3276.0 319:1370.0 320:578.0 321:219.0 322:61.0 323:166.0 324:410.0 325:443.0 326:1647.0 327:689.0 328:791.0 329:204.0 330:147.0 331:127.0 332:75.0 333:54.0 335:80.0 336:78.0 337:173.0 338:177.0 339:258.0 340:276.0 341:459.0 342:275.0 343:308.0 344:126.0 345:70.0 346:75.0 347:66.0 348:41.0 349:61.0 350:112.0 351:861.0 352:600.0 353:3664.0 354:1270.0 355:660.0 356:210.0 357:90.0 358:48.0 359:79.0 360:63.0 361:49.0 362:49.0 363:76.0 364:29.0 365:256.0 366:1113.0 367:8086.0 368:4869.0 369:2615.0 370:888.0 371:308.0 372:97.0 373:81.0 374:108.0 375:122.0 376:105.0 377:116.0 378:114.0 379:134.0 380:101.0 381:667.0 382:10168.0 383:5276.0 384:2459.0 385:812.0 386:279.0 387:107.0 388:65.0 391:32.0 392:36.0 393:226.0 394:130.0 395:97.0 396:65.0 397:62.0 398:72.0 399:119.0 400:127.0 401:114.0 402:87.0 403:47.0 404:56.0 405:28.0 406:50.0 407:53.0 408:68.0 409:93.0 410:42.0 411:124.0 413:134.0 414:130.0 415:109.0 416:103.0 417:121.0 418:85.0 419:123.0 420:104.0 422:80.0 423:81.0 424:104.0 425:376.0 426:193.0 427:198.0 428:82.0 429:98.0 430:80.0 431:88.0 432:402.0 433:366.0 434:245.0 435:139.0 436:83.0 437:56.0 438:112.0 439:288.0 440:3348.0 441:27585.0 442:14448.0 443:7230.0 444:2205.0 445:583.0 446:193.0 447:149.0 448:107.0 449:182.0 450:151.0 451:147.0 452:121.0 453:79.0 454:272.0 455:2957.0 456:18535.0 457:9579.0 458:4552.0 459:1391.0 460:431.0 461:127.0 463:37.0 470:17.0 474:34.0 476:29.0 478:32.0 480:20.0 482:51.0 485:21.0 488:38.0 490:17.0 493:20.0 495:31.0 497:14.0 499:29.0	1175	C00366	LEHOTFFKMJEONL-UHFFFAOYSA-N
urea	329351	189	145496	85:26969.0 86:19557.0 87:47732.0 88:7879.0 89:4417.0 90:6104.0 96:5422.0 97:6640.0 98:7305.0 99:249318.0 100:117208.0 101:34638.0 102:16748.0 103:4447.0 104:3511.0 105:5403.0 106:731.0 111:17086.0 112:4517.0 113:13173.0 114:22944.0 115:22710.0 116:7984.0 119:4134.0 122:137.0 123:416.0 124:576.0 125:2110.0 126:1363.0 127:6260.0 128:465.0 129:5096.0 130:73624.0 131:42829.0 132:33985.0 133:23230.0 134:4125.0 135:1538.0 137:47.0 138:971.0 139:5794.0 140:2095.0 141:18084.0 142:1773.0 143:2351.0 144:237.0 146:44781.0 147:629319.0 148:108861.0 149:41391.0 150:1858.0 151:1403.0 155:19998.0 156:4282.0 157:21028.0 158:3062.0 159:2856.0 164:452.0 165:473.0 166:74.0 168:172.0 169:101.0 170:922.0 171:808234.0 172:141794.0 173:90216.0 174:14241.0 175:7463.0 176:705.0 178:387.0 180:297.0 181:338.0 184:940.0 186:27711.0 187:7679.0 188:4536.0 189:235419.0 190:46456.0 191:21237.0 192:1640.0 193:781.0 194:162.0 204:8745.0 206:686.0 228:139.0 245:94.0 246:169.0 261:366.0 286:117.0 294:35.0 295:68.0 326:101.0 327:237.0 328:106.0 330:17.0 349:57.0 351:46.0 352:53.0 354:70.0 380:50.0 406:33.0 409:40.0 437:9.0 442:47.0	1176	C00086	XSQUKJJJFZCRTK-UHFFFAOYSA-N
uracil	385735	241	1664	85:23877.0 86:6864.0 87:3486.0 88:1560.0 89:1505.0 91:506.0 92:1505.0 94:764.0 95:4144.0 96:5848.0 97:5576.0 98:15495.0 99:393975.0 100:73814.0 101:20186.0 102:4727.0 103:6833.0 104:172.0 105:13750.0 106:1345.0 107:925.0 108:1437.0 109:10645.0 110:283.0 111:5609.0 112:2648.0 113:93747.0 114:5531.0 115:7598.0 116:2368.0 117:12999.0 118:2279.0 119:775.0 120:2223.0 122:686.0 123:297.0 124:2309.0 125:971.0 126:96222.0 127:13714.0 128:5451.0 129:2788.0 130:3939.0 131:33059.0 132:5690.0 133:18339.0 135:366.0 137:864.0 138:343.0 139:1665.0 140:2521.0 141:2370.0 142:2334.0 143:1476.0 144:1706.0 145:304.0 146:1049.0 147:252735.0 148:32857.0 149:14766.0 150:1778.0 151:18.0 152:369.0 153:5915.0 154:824.0 155:695.0 156:3746.0 157:6363.0 158:6364.0 159:1198.0 160:739.0 161:753.0 162:172.0 163:268.0 166:2358.0 167:4506.0 168:1438.0 169:7714.0 170:878.0 171:1030.0 172:1931.0 174:2587.0 175:677.0 176:59.0 178:578.0 180:688.0 181:2139.0 182:1820.0 183:6219.0 185:7086.0 186:25.0 187:1541.0 188:44.0 189:56.0 190:42.0 193:469.0 194:368.0 195:569.0 196:220.0 197:1311.0 198:1059.0 199:1694.0 200:285.0 202:118.0 204:525.0 208:197.0 210:120.0 211:1533.0 212:1996.0 213:1135.0 214:112.0 215:152.0 216:1.0 223:363.0 224:68.0 225:2995.0 226:616.0 227:523.0 230:77.0 232:5.0 239:9407.0 240:2558.0 241:213550.0 242:40343.0 243:15350.0 244:2774.0 245:264.0 246:51.0 247:101.0 248:214.0 251:74.0 253:391.0 254:263.0 255:105159.0 256:84474.0 257:23160.0 258:7429.0 259:1088.0 260:33.0 261:33.0 262:103.0 280:113.0 285:511.0 288:17.0 299:81.0 300:490.0 312:217.0 345:56.0 405:62.0 419:77.0 421:15.0 445:98.0 460:62.0 490:5.0 499:21.0	1174	C00106	ISAKRJDGNUQOIC-UHFFFAOYSA-N
tyrosine	671252	218	16	85:101.0 86:1059.0 87:458.0 89:659.0 90:823.0 91:1849.0 92:215.0 93:210.0 94:46.0 95:258.0 97:226.0 100:19804.0 101:2641.0 102:1366.0 103:1633.0 104:401.0 105:1066.0 107:424.0 113:79.0 115:546.0 116:116.0 117:900.0 118:715.0 119:703.0 120:181.0 121:365.0 123:63.0 124:32.0 125:60.0 128:317.0 129:136.0 130:2787.0 131:1381.0 132:2378.0 133:2406.0 135:1073.0 136:172.0 137:139.0 138:33.0 143:94.0 144:252.0 145:158.0 146:529.0 147:10139.0 148:2430.0 149:2353.0 150:476.0 151:422.0 152:115.0 155:37.0 157:84.0 159:227.0 160:438.0 161:90.0 162:242.0 163:1331.0 164:643.0 165:825.0 166:96.0 169:32.0 172:179.0 174:587.0 175:359.0 176:348.0 177:396.0 178:202.0 179:5455.0 180:1140.0 181:342.0 182:138.0 185:45.0 187:17.0 188:124.0 189:122.0 190:402.0 191:190.0 192:1175.0 193:407.0 194:72.0 195:66.0 196:16.0 197:40.0 202:114.0 203:494.0 204:170.0 206:77.0 207:709.0 208:34.0 209:152.0 210:62.0 212:13.0 216:31.0 218:45967.0 219:8644.0 220:3534.0 221:583.0 222:132.0 223:194.0 227:27.0 233:17.0 234:99.0 235:57.0 237:39.0 243:15.0 245:27.0 249:65.0 250:37.0 252:41.0 254:38.0 257:12.0 259:17.0 261:29.0 263:25.0 264:89.0 265:437.0 266:152.0 270:23.0 274:34.0 278:11.0 279:159.0 280:3024.0 281:509.0 282:52.0 283:76.0 284:7.0 285:27.0 287:28.0 290:38.0 292:141.0 303:18.0 308:31.0 318:26.0 323:43.0 324:39.0 328:22.0 330:21.0 334:25.0 335:30.0 345:20.0 348:7.0 353:42.0 354:686.0 355:345.0 356:187.0 357:73.0 358:53.0 359:18.0 364:52.0 366:59.0 367:39.0 368:41.0 369:20.0 370:17.0 371:40.0 372:25.0 376:41.0 377:30.0 379:22.0 380:36.0 381:55.0 382:278.0 383:92.0 384:26.0 385:40.0 391:21.0 398:10.0 400:21.0 418:43.0 419:35.0 423:25.0 424:41.0 426:26.0 438:53.0 440:18.0 442:36.0 464:34.0 466:24.0 474:19.0 476:15.0 483:16.0 484:13.0	6057	C00082	OUYCCCASQSFEME-QMMMGPOBSA-N
tryptophan	780482	202	14	86:650.0 87:425.0 89:261.0 100:3562.0 101:1584.0 102:1611.0 103:773.0 104:190.0 113:59.0 114:89.0 115:489.0 118:184.0 119:183.0 127:218.0 130:2243.0 131:264.0 132:923.0 133:652.0 144:250.0 145:420.0 146:217.0 147:2097.0 148:245.0 149:212.0 154:44.0 156:266.0 157:161.0 158:212.0 159:339.0 160:439.0 161:112.0 162:7.0 170:343.0 171:149.0 172:244.0 173:187.0 174:182.0 175:114.0 177:48.0 182:53.0 183:28.0 184:219.0 186:457.0 187:53.0 188:390.0 189:222.0 190:515.0 191:181.0 198:133.0 199:225.0 200:1444.0 201:360.0 202:50950.0 203:10013.0 204:2891.0 205:325.0 206:74.0 215:80.0 218:1837.0 219:230.0 220:101.0 230:420.0 233:23.0 238:22.0 239:30.0 240:24.0 241:38.0 242:41.0 247:44.0 250:35.0 251:30.0 264:60.0 266:15.0 272:45.0 280:28.0 282:40.0 290:39.0 291:2652.0 292:727.0 293:366.0 294:18.0 296:23.0 302:20.0 303:194.0 304:23.0 322:37.0 332:33.0 338:45.0 340:22.0 342:26.0 348:42.0 350:28.0 351:27.0 357:27.0 364:22.0 365:15.0 367:18.0 371:17.0 377:107.0 378:56.0 394:26.0 400:29.0 405:86.0 406:64.0 419:24.0 424:18.0 429:27.0 433:18.0 438:28.0 442:26.0 449:17.0 451:25.0 459:35.0 465:14.0 494:23.0 495:13.0 496:19.0 500:23.0	6305	C00078	QIVBCDIJIAJPQS-VIFPVBQESA-N
tocopherol alpha-	1067809	237	100	85:207.0 87:84.0 88:72.0 91:780.0 92:83.0 93:140.0 94:40.0 95:435.0 97:218.0 99:100.0 103:358.0 105:440.0 106:76.0 107:223.0 108:54.0 109:243.0 110:64.0 111:199.0 112:52.0 113:56.0 115:104.0 116:123.0 117:293.0 119:705.0 120:82.0 121:197.0 129:158.0 131:400.0 134:108.0 135:351.0 136:189.0 141:89.0 145:154.0 147:430.0 149:213.0 159:143.0 161:190.0 162:65.0 163:233.0 164:77.0 174:64.0 175:152.0 177:175.0 178:150.0 179:135.0 187:130.0 188:82.0 189:159.0 191:142.0 193:493.0 194:161.0 197:35.0 199:33.0 204:38.0 205:199.0 206:104.0 208:676.0 209:334.0 212:19.0 216:56.0 219:104.0 220:108.0 221:766.0 222:220.0 223:549.0 224:131.0 225:56.0 226:34.0 231:78.0 233:136.0 234:136.0 235:155.0 236:4753.0 237:8656.0 238:1427.0 239:294.0 240:83.0 245:59.0 246:60.0 248:107.0 249:161.0 258:21.0 261:104.0 262:144.0 263:50.0 268:51.0 270:30.0 274:30.0 275:121.0 276:56.0 277:443.0 278:93.0 283:83.0 284:14.0 287:26.0 290:24.0 291:53.0 295:45.0 316:19.0 338:24.0 343:37.0 355:33.0 359:26.0 360:19.0 361:39.0 369:24.0 390:30.0 391:27.0 398:20.0 406:32.0 420:28.0 429:14.0 445:18.0 451:21.0 455:21.0 465:20.0 478:21.0 490:25.0 500:43.0	638015	C00376	NCYCYZXNIZJOKI-OVSJKPMPSA-N
thymidine	349402	170	87703	85:2128.0 86:315.0 87:993.0 88:296.0 89:761.0 90:170.0 91:199.0 93:88.0 94:143.0 95:637.0 96:198.0 97:555.0 98:401.0 99:2720.0 100:964.0 101:6820.0 102:681.0 103:10367.0 104:790.0 105:668.0 109:307.0 111:3809.0 112:435.0 113:4473.0 114:564.0 115:1105.0 116:667.0 117:787.0 118:65.0 119:288.0 124:34.0 125:1815.0 126:288.0 127:3843.0 128:439.0 129:3217.0 130:471.0 131:1443.0 132:211.0 133:2376.0 134:328.0 137:202.0 138:28.0 139:81.0 140:63.0 141:578.0 142:1137.0 143:1994.0 144:213.0 145:97.0 146:99.0 147:9723.0 148:1575.0 149:989.0 150:116.0 151:217.0 153:123.0 154:65.0 155:21288.0 156:3228.0 157:3465.0 158:336.0 159:26.0 161:30.0 167:99.0 169:20431.0 170:21917.0 171:3726.0 172:658.0 173:100.0 174:38.0 175:26.0 177:61.0 178:40.0 179:63.0 185:18.0 189:271.0 201:39.0 203:35.0 204:21.0 215:125.0 216:35.0 217:534.0 218:131.0 219:36.0 223:17.0 224:22.0 229:15.0 230:116.0 231:33.0 232:32.0 235:36.0 236:26.0 237:15.0 238:22.0 240:70.0 242:34.0 243:22.0 244:46.0 245:130.0 246:48.0 248:23.0 249:30.0 250:18.0 251:33.0 252:29.0 253:36.0 254:24.0 257:21.0 259:48.0 260:45.0 265:29.0 266:27.0 268:35.0 269:61.0 270:22.0 275:28.0 277:19.0 279:25.0 281:41.0 286:23.0 289:23.0 290:15.0 295:13.0 305:33.0 307:25.0 308:34.0 309:25.0 318:37.0 322:16.0 325:13.0 328:29.0 332:29.0 334:39.0 336:14.0 346:19.0 349:25.0 350:19.0 352:22.0 353:31.0 354:24.0 357:17.0 360:15.0 361:19.0 362:26.0 363:27.0 364:20.0 367:17.0 368:19.0 399:14.0 406:13.0 411:19.0 428:20.0 436:23.0 445:23.0 450:31.0 460:19.0 461:17.0 466:26.0 470:13.0 472:25.0 476:17.0 478:39.0 479:14.0 486:27.0 494:14.0 495:28.0 496:34.0 499:18.0	5789	C00214	IQFYYKKMVGJFEH-XLPZGREQSA-N
threonine	408777	218	171298	85:3292.0 86:8314.0 87:9239.0 88:2146.0 89:1384.0 90:306.0 91:153.0 92:315.0 94:182.0 97:494.0 98:2338.0 100:29753.0 101:59367.0 102:12275.0 103:7014.0 104:972.0 105:1395.0 108:157.0 109:69.0 110:316.0 112:1534.0 113:915.0 114:5652.0 115:7842.0 116:2291.0 117:82641.0 118:9093.0 119:5575.0 120:42.0 121:295.0 122:99.0 125:29.0 128:17938.0 129:15821.0 130:16106.0 131:15835.0 132:12042.0 133:17512.0 134:3015.0 135:1861.0 136:223.0 139:106.0 141:125.0 142:589.0 143:453.0 144:1957.0 145:997.0 147:35599.0 148:6204.0 149:4547.0 150:415.0 151:404.0 153:72.0 156:188.0 157:440.0 158:2185.0 159:3215.0 160:1970.0 161:779.0 162:374.0 163:463.0 164:255.0 165:120.0 166:108.0 167:57.0 168:61.0 169:104.0 171:333.0 172:911.0 173:493.0 174:1437.0 175:500.0 176:861.0 177:1275.0 178:302.0 179:185.0 181:100.0 182:96.0 183:89.0 186:1460.0 187:457.0 188:670.0 189:592.0 191:1714.0 192:374.0 194:110.0 195:114.0 196:84.0 198:53.0 199:66.0 200:194.0 202:5773.0 203:7957.0 204:3261.0 205:1235.0 207:51.0 211:50.0 213:11.0 214:200.0 216:242.0 217:633.0 218:41522.0 219:49819.0 220:12103.0 221:5405.0 222:443.0 223:303.0 229:18.0 230:425.0 231:154.0 232:614.0 233:218.0 236:92.0 241:63.0 244:68.0 246:145.0 248:487.0 249:159.0 250:20.0 265:73.0 277:125.0 289:65.0 290:59.0 291:9404.0 292:7839.0 293:3479.0 294:896.0 295:353.0 296:95.0 316:28.0 320:1612.0 321:576.0 322:290.0 323:128.0 356:26.0 385:31.0 406:34.0 410:23.0 424:28.0	6288	C00188	AYFVYJQAPQTCCC-GBXIJSLDSA-N
threonic acid	497572	292	172	86:78.0 87:500.0 88:136.0 89:1131.0 90:139.0 91:82.0 95:22.0 98:80.0 99:146.0 101:890.0 102:4177.0 103:5003.0 104:619.0 105:374.0 111:46.0 112:15.0 113:201.0 115:359.0 116:115.0 117:5872.0 118:496.0 119:430.0 121:39.0 128:64.0 129:1372.0 130:3055.0 131:1659.0 132:232.0 133:2893.0 134:460.0 135:237.0 136:30.0 141:29.0 143:619.0 144:80.0 145:104.0 147:16627.0 148:2848.0 149:2024.0 152:34.0 157:244.0 161:71.0 162:29.0 163:159.0 164:34.0 165:37.0 171:24.0 173:41.0 175:180.0 176:24.0 177:400.0 178:76.0 184:25.0 185:30.0 189:700.0 190:172.0 191:229.0 192:57.0 193:39.0 203:215.0 204:454.0 205:2260.0 206:388.0 207:395.0 208:72.0 209:29.0 214:15.0 217:2303.0 218:469.0 219:305.0 220:2310.0 221:932.0 222:293.0 223:98.0 224:18.0 229:33.0 231:44.0 234:15.0 242:24.0 243:17.0 245:385.0 246:72.0 254:22.0 265:16.0 277:34.0 279:33.0 281:18.0 290:15.0 291:317.0 292:2910.0 293:822.0 294:204.0 296:29.0 297:20.0 305:68.0 319:223.0 321:78.0 376:19.0 379:47.0 410:52.0 421:21.0 447:20.0 448:17.0 465:13.0 469:21.0 478:30.0 480:29.0	5460407	C01620	JPIJQSOTBSSVTP-STHAYSLISA-N
taurine	556690	326	411	86:2130.0 87:334.0 88:217.0 89:78.0 92:47.0 93:57.0 97:88.0 98:93.0 99:119.0 100:4174.0 101:454.0 102:217.0 103:217.0 107:36.0 108:25.0 109:19.0 112:58.0 113:180.0 114:847.0 115:350.0 116:363.0 117:448.0 118:82.0 119:207.0 120:64.0 121:24.0 122:20.0 123:74.0 125:29.0 126:59.0 127:101.0 128:32.0 129:92.0 130:2016.0 131:964.0 132:316.0 133:2858.0 134:422.0 135:269.0 139:20.0 143:41.0 144:51.0 146:193.0 147:7511.0 148:1222.0 149:634.0 150:83.0 152:70.0 153:97.0 154:40.0 155:20.0 158:77.0 160:649.0 161:109.0 162:69.0 163:22.0 165:17.0 170:31.0 172:580.0 173:127.0 174:2470.0 175:412.0 176:155.0 186:17.0 187:44.0 188:1140.0 189:242.0 190:113.0 195:65.0 196:49.0 201:14.0 204:34.0 205:41.0 210:25.0 211:131.0 213:21.0 215:13.0 225:650.0 226:79.0 227:83.0 231:21.0 238:473.0 239:70.0 240:60.0 242:22.0 247:16.0 248:196.0 251:14.0 252:22.0 254:26.0 255:36.0 261:27.0 262:16.0 267:15.0 269:24.0 275:18.0 277:16.0 279:37.0 281:26.0 284:17.0 286:27.0 290:13.0 292:32.0 296:32.0 297:39.0 299:14.0 301:14.0 302:16.0 303:39.0 305:31.0 306:16.0 307:15.0 308:21.0 309:22.0 318:18.0 321:22.0 323:12.0 325:86.0 326:2877.0 327:829.0 328:461.0 329:136.0 330:55.0 332:28.0 334:21.0 335:26.0 336:17.0 337:18.0 342:21.0 343:20.0 347:20.0 354:21.0 355:21.0 356:29.0 363:14.0 364:21.0 369:26.0 371:23.0 372:21.0 376:25.0 378:19.0 379:27.0 380:29.0 381:28.0 382:22.0 385:29.0 387:25.0 388:29.0 391:31.0 392:22.0 394:22.0 395:29.0 396:27.0 397:31.0 401:24.0 403:34.0 404:22.0 405:30.0 406:26.0 407:29.0 408:18.0 416:33.0 417:19.0 418:30.0 420:28.0 421:13.0 423:14.0 426:21.0 427:25.0 428:41.0 429:19.0 430:31.0 433:26.0 435:13.0 436:18.0 438:25.0 439:14.0 440:31.0 441:20.0 442:17.0 445:26.0 447:37.0 451:16.0 453:31.0 454:17.0 456:20.0 457:25.0 458:18.0 459:17.0 461:20.0 462:23.0 463:23.0 464:25.0 465:27.0 467:15.0 468:15.0 469:22.0 472:31.0 474:25.0 477:18.0 481:30.0 483:34.0 485:41.0 486:14.0 490:19.0 491:27.0 492:16.0	1123	C00245	XOAAWQZATWQOTB-UHFFFAOYSA-N
sucrose	915139	271	173	85:319.0 87:314.0 88:197.0 89:406.0 91:85.0 92:24.0 94:41.0 97:89.0 99:203.0 100:65.0 101:688.0 102:331.0 103:8357.0 104:731.0 105:421.0 108:21.0 109:428.0 110:53.0 111:276.0 112:52.0 113:277.0 114:83.0 115:331.0 116:305.0 117:1934.0 118:199.0 119:119.0 122:42.0 124:17.0 125:110.0 127:383.0 128:152.0 129:5742.0 130:735.0 131:1008.0 132:97.0 133:1861.0 134:253.0 135:207.0 136:48.0 138:21.0 139:138.0 140:102.0 141:194.0 142:193.0 143:925.0 144:271.0 145:271.0 147:8307.0 148:1465.0 149:1065.0 150:111.0 151:89.0 153:177.0 155:783.0 156:91.0 157:923.0 158:111.0 159:110.0 161:83.0 163:184.0 164:57.0 167:39.0 168:16.0 169:4225.0 170:655.0 171:273.0 172:7.0 173:153.0 174:27.0 175:15.0 177:150.0 178:17.0 181:98.0 182:26.0 183:315.0 185:18.0 187:58.0 188:21.0 189:856.0 190:170.0 191:1130.0 192:155.0 194:24.0 198:24.0 199:78.0 200:51.0 201:109.0 202:38.0 203:218.0 204:709.0 205:552.0 206:174.0 207:148.0 208:52.0 211:21.0 213:20.0 215:248.0 216:95.0 217:6218.0 218:1363.0 219:511.0 220:115.0 221:298.0 222:38.0 223:44.0 224:28.0 226:28.0 227:98.0 228:40.0 229:326.0 230:381.0 231:248.0 232:78.0 233:106.0 234:45.0 235:50.0 238:17.0 239:51.0 241:91.0 243:1186.0 244:335.0 245:322.0 246:29.0 248:22.0 249:30.0 250:24.0 256:8.0 257:361.0 258:103.0 259:142.0 261:34.0 264:24.0 265:67.0 266:57.0 267:53.0 268:18.0 271:1336.0 272:302.0 273:247.0 275:18.0 277:46.0 278:31.0 281:34.0 284:17.0 286:15.0 287:49.0 288:47.0 291:151.0 292:77.0 293:78.0 301:46.0 303:49.0 305:110.0 306:31.0 307:33.0 308:14.0 309:20.0 312:22.0 317:41.0 318:44.0 319:300.0 320:155.0 321:81.0 324:17.0 326:22.0 327:22.0 328:36.0 331:213.0 332:99.0 333:81.0 336:31.0 337:27.0 345:74.0 346:47.0 347:29.0 352:21.0 354:19.0 358:26.0 360:222.0 361:5812.0 362:2033.0 363:748.0 364:239.0 365:89.0 367:34.0 372:18.0 374:16.0 375:24.0 376:15.0 377:50.0 378:7.0 379:20.0 380:30.0 385:10.0 388:15.0 395:20.0 403:13.0 404:15.0 410:26.0 435:42.0 436:34.0 437:517.0 438:285.0 439:139.0 440:55.0 451:127.0 452:107.0 470:16.0 483:17.0 485:14.0 500:15.0	5988	C00089	CZMRCDWAGMRECN-UGDNZRGBSA-N
succinic acid	370608	247	161	85:303.0 87:764.0 88:359.0 89:340.0 91:55.0 92:42.0 95:84.0 98:86.0 99:324.0 101:577.0 102:330.0 103:701.0 104:172.0 105:342.0 106:78.0 107:93.0 111:30.0 113:629.0 114:213.0 115:891.0 116:1231.0 117:1124.0 118:170.0 119:320.0 120:104.0 124:22.0 126:77.0 128:196.0 129:6064.0 130:1045.0 131:1466.0 132:345.0 133:2204.0 135:234.0 136:65.0 137:16.0 138:15.0 142:39.0 143:223.0 145:378.0 147:57887.0 148:9490.0 149:4894.0 150:507.0 151:148.0 152:18.0 153:16.0 155:36.0 156:209.0 157:342.0 158:67.0 160:64.0 161:78.0 162:53.0 163:149.0 164:28.0 170:80.0 171:91.0 172:2182.0 173:1171.0 175:368.0 176:107.0 179:22.0 181:91.0 182:18.0 183:39.0 185:50.0 186:60.0 187:85.0 188:116.0 190:87.0 191:226.0 192:23.0 193:56.0 195:64.0 196:30.0 197:56.0 198:26.0 199:30.0 200:30.0 201:196.0 203:159.0 204:37.0 206:23.0 207:41.0 211:17.0 213:36.0 215:182.0 216:174.0 217:94.0 218:309.0 219:42.0 222:28.0 226:18.0 227:23.0 228:28.0 229:19.0 230:28.0 232:16.0 238:26.0 239:16.0 241:38.0 247:3158.0 248:569.0 249:300.0 250:51.0 251:19.0 256:27.0 259:27.0 261:22.0 262:125.0 264:21.0 267:16.0 268:26.0 270:40.0 272:27.0 278:17.0 279:22.0 280:30.0 281:24.0 284:17.0 287:32.0 288:30.0 290:15.0 291:41.0 292:17.0 296:35.0 308:33.0 310:34.0 313:21.0 314:21.0 315:31.0 316:19.0 325:17.0 326:25.0 327:27.0 330:16.0 331:42.0 332:30.0 335:24.0 336:43.0 340:21.0 343:20.0 346:33.0 347:17.0 348:25.0 350:19.0 351:37.0 352:12.0 356:18.0 364:14.0 369:21.0 371:31.0 372:19.0 374:22.0 375:30.0 376:30.0 378:35.0 379:27.0 383:18.0 387:27.0 390:29.0 391:23.0 392:35.0 397:22.0 398:19.0 399:29.0 400:18.0 406:42.0 409:21.0 410:28.0 413:25.0 414:24.0 415:21.0 416:38.0 417:29.0 418:32.0 419:21.0 420:31.0 421:30.0 422:30.0 423:25.0 424:23.0 425:34.0 426:40.0 429:39.0 431:46.0 432:24.0 434:16.0 435:25.0 436:33.0 437:38.0 438:22.0 439:22.0 440:48.0 441:38.0 442:22.0 443:17.0 444:21.0 445:21.0 446:26.0 447:37.0 448:35.0 449:35.0 450:39.0 451:42.0 453:18.0 455:31.0 457:23.0 458:15.0 459:29.0 461:35.0 462:44.0 463:35.0 464:45.0 465:17.0 466:21.0 468:12.0 469:28.0 472:32.0 473:28.0 477:34.0 478:48.0 480:18.0 484:37.0 486:44.0 488:18.0 489:42.0 490:26.0 491:39.0 492:25.0 493:16.0 494:16.0 496:19.0 497:17.0 499:27.0	1110	C00042	KDYFGRWQOYBRFD-UHFFFAOYSA-N
stearic acid	787622	117	13	85:4191.0 86:1569.0 87:1271.0 88:840.0 89:3341.0 90:339.0 91:1247.0 92:198.0 93:2558.0 94:311.0 95:7043.0 96:882.0 97:6832.0 98:5171.0 99:2925.0 100:405.0 101:1507.0 102:583.0 103:508.0 104:58.0 105:3188.0 106:306.0 107:1125.0 108:164.0 109:2130.0 110:377.0 111:3168.0 112:1361.0 113:512.0 114:158.0 115:1020.0 116:7267.0 117:126653.0 118:11937.0 119:4908.0 120:246.0 121:958.0 122:149.0 123:575.0 124:147.0 125:666.0 126:415.0 127:697.0 128:532.0 129:56778.0 130:7031.0 131:18263.0 132:45805.0 133:9677.0 134:1780.0 135:885.0 136:135.0 137:217.0 138:127.0 139:357.0 140:171.0 141:299.0 142:228.0 143:4038.0 144:541.0 145:27042.0 146:3353.0 147:1102.0 149:168.0 153:150.0 154:324.0 155:367.0 156:77.0 157:1003.0 158:210.0 159:2327.0 160:316.0 161:100.0 162:21.0 163:126.0 167:179.0 168:163.0 169:39.0 170:39.0 171:1933.0 172:324.0 173:547.0 174:348.0 175:66.0 181:175.0 182:62.0 183:67.0 185:2857.0 186:450.0 187:1684.0 188:555.0 189:137.0 193:32.0 195:80.0 199:574.0 200:167.0 201:4684.0 202:727.0 203:171.0 204:30.0 205:26.0 208:27.0 209:84.0 210:132.0 211:53.0 212:21.0 213:548.0 214:123.0 215:604.0 216:130.0 217:63.0 218:32.0 219:59.0 220:41.0 223:267.0 224:47.0 226:24.0 227:613.0 228:154.0 229:217.0 230:96.0 231:37.0 235:40.0 237:91.0 239:28.0 240:27.0 241:660.0 242:183.0 243:514.0 244:216.0 246:26.0 249:19.0 255:363.0 256:97.0 257:916.0 258:226.0 259:59.0 260:25.0 261:31.0 265:29.0 267:25.0 269:151.0 270:23.0 271:336.0 272:128.0 273:38.0 277:28.0 283:144.0 284:58.0 285:135.0 286:40.0 287:36.0 297:744.0 298:287.0 299:297.0 300:86.0 301:31.0 306:25.0 309:39.0 310:41.0 311:122.0 312:95.0 313:776.0 314:252.0 315:107.0 322:14.0 325:52.0 327:116.0 331:32.0 340:708.0 341:11795.0 342:4029.0 343:984.0 344:173.0 346:19.0 356:1056.0 357:347.0 358:130.0 363:31.0 365:20.0 366:14.0 378:28.0 387:12.0 391:12.0 393:18.0 396:30.0 399:28.0 408:16.0 411:23.0 417:13.0 419:19.0 429:26.0 431:40.0 434:17.0 435:25.0 442:26.0 444:38.0 459:20.0 470:30.0 498:17.0 500:21.0	5281	C01530	QIQXTHQIDYTFRH-UHFFFAOYSA-N
sorbitol	667922	217	162	85:588.0 86:704.0 88:1768.0 89:8743.0 90:652.0 91:1094.0 92:168.0 93:127.0 94:89.0 97:2807.0 98:1048.0 99:1610.0 100:506.0 101:5089.0 102:848.0 103:48732.0 104:4923.0 105:2703.0 106:215.0 109:509.0 110:185.0 111:1108.0 112:146.0 113:1262.0 114:181.0 115:2342.0 116:957.0 117:28648.0 118:2694.0 119:2266.0 120:260.0 121:427.0 123:238.0 124:184.0 125:365.0 126:341.0 127:1107.0 129:20376.0 130:3176.0 131:6565.0 132:1009.0 133:14598.0 134:2015.0 135:966.0 136:167.0 137:208.0 138:235.0 139:205.0 140:167.0 141:605.0 142:358.0 143:4717.0 144:494.0 145:966.0 146:281.0 147:69563.0 148:12235.0 149:8372.0 150:559.0 151:534.0 152:185.0 153:407.0 155:923.0 156:304.0 157:13835.0 158:1728.0 159:920.0 161:501.0 162:120.0 163:999.0 164:235.0 165:86.0 166:123.0 167:268.0 168:107.0 169:761.0 170:173.0 172:59.0 173:380.0 174:229.0 175:1331.0 176:290.0 177:778.0 178:211.0 183:1324.0 184:244.0 186:387.0 187:238.0 188:87.0 189:6785.0 190:1762.0 191:6067.0 192:1019.0 193:563.0 194:164.0 195:154.0 196:204.0 197:95.0 198:56.0 200:106.0 201:445.0 202:197.0 203:793.0 204:6829.0 205:30832.0 206:5855.0 207:3196.0 208:471.0 209:153.0 210:40.0 211:37.0 212:28.0 213:336.0 214:403.0 215:418.0 216:171.0 217:30221.0 218:6026.0 219:2710.0 220:460.0 221:1707.0 222:417.0 223:241.0 224:82.0 225:94.0 226:83.0 227:1058.0 228:409.0 229:3000.0 230:905.0 231:2575.0 232:620.0 233:270.0 234:69.0 235:69.0 236:62.0 237:122.0 239:317.0 240:318.0 241:178.0 242:316.0 243:412.0 244:135.0 245:133.0 246:126.0 247:218.0 248:85.0 249:75.0 250:64.0 251:63.0 253:67.0 254:72.0 255:1017.0 256:263.0 257:354.0 258:82.0 259:521.0 260:163.0 261:126.0 262:65.0 263:70.0 264:61.0 265:325.0 266:101.0 267:63.0 268:50.0 269:86.0 271:111.0 273:195.0 275:61.0 276:70.0 277:1234.0 278:623.0 279:305.0 280:104.0 281:69.0 282:43.0 283:21.0 284:36.0 285:18.0 286:35.0 287:39.0 288:63.0 289:50.0 290:54.0 291:1018.0 292:374.0 293:163.0 294:88.0 295:48.0 300:16.0 301:31.0 302:19.0 303:47.0 304:49.0 305:1109.0 306:642.0 307:4062.0 308:1131.0 309:560.0 310:90.0 311:52.0 312:25.0 313:36.0 314:39.0 315:42.0 316:32.0 317:107.0 318:352.0 319:18662.0 320:5651.0 321:2474.0 322:481.0 323:149.0 324:44.0 325:19.0 327:22.0 328:35.0 329:112.0 330:62.0 331:1172.0 332:446.0 333:431.0 334:116.0 335:81.0 337:43.0 338:30.0 342:26.0 343:33.0 344:64.0 345:683.0 346:270.0 347:141.0 348:36.0 349:61.0 350:40.0 351:40.0 352:42.0 353:41.0 354:21.0 355:31.0 356:24.0 358:32.0 359:31.0 360:25.0 361:33.0 362:47.0 363:23.0 365:32.0 366:38.0 367:33.0 368:20.0 369:26.0 372:27.0 374:26.0 376:42.0 377:27.0 378:58.0 379:23.0 381:23.0 382:13.0 383:32.0 385:21.0 387:30.0 389:27.0 391:39.0 392:28.0 393:33.0 394:29.0 395:44.0 396:29.0 398:19.0 399:43.0 401:22.0 402:26.0 404:42.0 405:26.0 406:45.0 407:36.0 408:28.0 409:106.0 410:66.0 411:21.0 416:34.0 418:29.0 419:206.0 420:150.0 421:397.0 422:176.0 423:87.0 424:32.0 425:25.0 426:23.0 427:35.0 428:32.0 429:32.0 430:32.0 431:47.0 432:21.0 433:16.0 434:77.0 435:32.0 439:50.0 440:28.0 441:33.0 442:17.0 447:26.0 448:30.0 450:31.0 451:24.0 452:26.0 453:37.0 455:23.0 456:21.0 457:23.0 458:30.0 459:25.0 462:51.0 465:23.0 467:30.0 468:36.0 469:35.0 470:39.0 473:19.0 474:32.0 475:34.0 476:25.0 477:35.0 478:30.0 479:47.0 480:38.0 481:46.0 483:17.0 484:30.0 485:41.0 486:40.0 487:20.0 489:45.0 491:46.0 496:29.0 497:32.0 498:13.0 500:18.0	5780	C00794	FBPFZTCFMRRESA-JGWLITMVSA-N
serine	395020	218	25	85:536.0 86:1604.0 87:945.0 88:1874.0 89:1384.0 90:199.0 91:148.0 95:84.0 97:103.0 98:189.0 99:283.0 100:23226.0 101:3557.0 102:1780.0 103:3612.0 104:267.0 105:217.0 109:46.0 110:192.0 112:43.0 113:186.0 114:2146.0 115:2068.0 116:7090.0 117:3142.0 118:630.0 119:872.0 120:104.0 122:24.0 125:17.0 128:249.0 129:255.0 130:1752.0 131:2506.0 132:2800.0 133:5975.0 134:1177.0 135:499.0 141:90.0 142:206.0 143:121.0 144:668.0 145:32.0 146:414.0 147:14531.0 148:2504.0 149:1227.0 150:126.0 157:40.0 158:390.0 159:310.0 160:296.0 161:122.0 162:43.0 163:590.0 164:121.0 165:70.0 166:84.0 169:7.0 172:402.0 173:143.0 174:860.0 175:147.0 184:25.0 185:40.0 187:24.0 188:5324.0 189:1923.0 190:881.0 191:276.0 195:12.0 197:63.0 202:45.0 203:554.0 204:28685.0 205:5213.0 206:2037.0 207:190.0 208:13.0 216:814.0 217:197.0 218:15869.0 219:2802.0 220:1080.0 221:283.0 222:88.0 231:55.0 242:14.0 246:39.0 263:14.0 265:31.0 267:39.0 278:1032.0 279:303.0 280:81.0 306:362.0 307:69.0 308:81.0 310:24.0 315:34.0 329:13.0 359:32.0 360:29.0 441:16.0 450:22.0 451:17.0 489:25.0 490:9.0 492:26.0 494:28.0 498:18.0 500:20.0	5951	C00065	MTCFGRXMJLQNBG-REOHCLBHSA-N
salicylic acid	480699	267	3063	85:285.0 86:220.0 87:2.0 89:1006.0 90:498.0 91:4530.0 92:934.0 93:295.0 94:14.0 95:336.0 96:295.0 98:121.0 99:41.0 100:8.0 102:149.0 103:549.0 104:235.0 105:892.0 106:168.0 107:90.0 108:111.0 109:204.0 111:75.0 112:87.0 115:867.0 116:172.0 117:148.0 118:237.0 119:617.0 120:447.0 121:352.0 122:47.0 123:228.0 124:84.0 126:602.0 128:74.0 129:64.0 130:169.0 131:828.0 132:86.0 133:2119.0 134:461.0 135:4118.0 136:605.0 137:444.0 138:55.0 140:34.0 141:2.0 145:163.0 146:22.0 147:2097.0 148:263.0 149:4505.0 150:808.0 151:1401.0 152:197.0 153:264.0 157:62.0 159:20.0 160:65.0 161:275.0 163:175.0 164:30.0 165:43.0 166:41.0 167:112.0 168:44.0 169:11.0 173:31.0 175:870.0 176:149.0 177:480.0 178:19.0 179:564.0 180:48.0 181:542.0 182:141.0 183:78.0 187:32.0 188:164.0 189:30.0 191:76.0 192:64.0 193:1966.0 194:390.0 195:486.0 196:112.0 198:19.0 200:88.0 202:58.0 204:46.0 205:31.0 207:209.0 208:70.0 209:3738.0 210:801.0 211:423.0 212:142.0 213:41.0 218:66.0 221:201.0 222:28.0 223:60.0 224:64.0 225:197.0 227:52.0 228:32.0 231:39.0 233:282.0 234:29.0 235:159.0 237:72.0 243:11.0 244:25.0 246:41.0 247:55.0 248:3.0 249:1053.0 250:425.0 251:196.0 252:56.0 253:48.0 255:31.0 258:16.0 260:20.0 261:71.0 262:65.0 263:31.0 264:70.0 265:249.0 266:61.0 267:15469.0 268:3535.0 269:1386.0 270:228.0 271:38.0 272:24.0 273:39.0 274:1.0 275:20.0 277:31.0 280:48.0 281:22.0 284:17.0 288:2.0 292:23.0 294:6.0 296:39.0 298:47.0 301:35.0 302:1.0 303:6.0 305:86.0 306:32.0 309:21.0 310:66.0 311:17.0 312:35.0 313:6.0 314:41.0 316:33.0 319:51.0 320:6.0 321:13.0 322:28.0 323:6.0 324:16.0 326:79.0 330:17.0 332:39.0 333:11.0 337:24.0 339:21.0 340:18.0 345:8.0 347:4.0 352:27.0 354:8.0 355:42.0 358:29.0 359:19.0 360:14.0 361:53.0 363:43.0 365:12.0 367:29.0 371:18.0 372:17.0 374:19.0 375:44.0 382:31.0 383:4.0 385:19.0 386:8.0 390:4.0 392:21.0 396:40.0 397:3.0 398:26.0 399:13.0 401:21.0 402:5.0 403:28.0 404:6.0 405:21.0 406:23.0 407:8.0 408:35.0 410:107.0 412:40.0 413:34.0 415:29.0 417:13.0 418:34.0 419:11.0 420:32.0 421:19.0 422:17.0 423:7.0 424:22.0 425:32.0 430:97.0 433:89.0 435:76.0 437:15.0 438:53.0 440:84.0 441:13.0 443:8.0 444:58.0 446:31.0 447:6.0 448:25.0 449:47.0 450:65.0 453:32.0 455:35.0 457:14.0 459:21.0 460:13.0 461:4.0 463:52.0 464:32.0 465:20.0 466:1.0 469:55.0 470:47.0 471:48.0 474:19.0 476:21.0 477:16.0 479:3.0 481:37.0 482:17.0 483:39.0 484:34.0 486:41.0 488:24.0 493:46.0 494:6.0 498:32.0 499:55.0	338	C00805	YGSDEFSMJLZEOE-UHFFFAOYSA-N
saccharic acid	699211	333	11214	85:376.0 86:223.0 87:56.0 89:377.0 90:30.0 91:59.0 93:137.0 94:112.0 95:140.0 99:663.0 100:177.0 101:426.0 102:1251.0 103:1710.0 104:173.0 105:104.0 106:11.0 108:89.0 110:106.0 111:181.0 112:63.0 113:312.0 114:10.0 115:253.0 116:35.0 117:1458.0 118:146.0 119:195.0 121:344.0 123:7.0 124:91.0 127:309.0 129:1394.0 130:600.0 131:1538.0 132:485.0 133:2043.0 134:499.0 135:122.0 138:17.0 139:23.0 140:81.0 141:149.0 143:3044.0 144:276.0 145:316.0 147:11913.0 148:1649.0 149:1383.0 150:224.0 151:65.0 152:26.0 155:42.0 156:105.0 157:300.0 158:37.0 159:125.0 160:188.0 161:43.0 163:36.0 168:44.0 169:105.0 171:1107.0 172:153.0 173:90.0 174:26.0 175:161.0 177:3.0 180:1.0 183:72.0 184:26.0 185:92.0 186:24.0 187:193.0 188:27.0 189:1990.0 190:418.0 191:701.0 192:53.0 196:40.0 198:32.0 199:106.0 201:154.0 203:24.0 205:736.0 206:83.0 207:329.0 208:19.0 211:75.0 212:45.0 213:56.0 214:86.0 215:292.0 216:80.0 217:2408.0 218:847.0 219:1061.0 220:53.0 221:1019.0 222:256.0 223:112.0 224:40.0 227:3.0 228:3.0 229:239.0 230:141.0 231:207.0 232:73.0 239:38.0 242:14.0 243:379.0 244:114.0 245:240.0 246:57.0 247:60.0 257:108.0 258:39.0 259:50.0 261:87.0 263:38.0 266:37.0 267:20.0 268:1.0 271:9.0 272:50.0 273:98.0 274:14.0 275:29.0 276:38.0 277:842.0 278:211.0 279:96.0 280:2.0 282:78.0 285:21.0 287:6.0 288:3.0 291:300.0 292:3043.0 293:825.0 294:462.0 295:47.0 300:2.0 304:31.0 305:1342.0 306:460.0 307:289.0 308:56.0 313:131.0 314:8.0 315:54.0 318:13.0 319:163.0 320:67.0 321:108.0 323:35.0 324:1.0 325:5.0 326:13.0 330:11.0 331:20.0 332:148.0 333:7260.0 334:2452.0 335:1196.0 336:220.0 337:32.0 338:1.0 342:134.0 343:16.0 345:219.0 346:57.0 347:24.0 353:14.0 354:30.0 356:31.0 357:5.0 358:38.0 359:37.0 360:19.0 367:7.0 370:42.0 371:36.0 373:358.0 374:113.0 375:90.0 376:6.0 377:14.0 379:65.0 380:40.0 392:11.0 393:334.0 394:58.0 395:41.0 404:12.0 407:2.0 408:23.0 411:87.0 416:36.0 419:206.0 420:34.0 423:301.0 424:157.0 425:112.0 426:5.0 431:11.0 435:177.0 436:26.0 437:5.0 444:186.0 445:129.0 446:53.0 447:162.0 448:83.0 449:81.0 459:92.0 461:5.0 463:20.0 465:3.0 475:10.0 495:18.0	33037	C00818	DSLZVSRJTYRBFB-LLEIAEIESA-N
ribose	553135	217	1662	85:8071.0 86:9472.0 87:11706.0 88:7002.0 89:91105.0 90:8121.0 91:4369.0 92:716.0 93:150.0 94:1908.0 95:1008.0 96:977.0 97:1171.0 98:3992.0 99:8420.0 100:38767.0 101:35431.0 102:21246.0 103:1062555.0 104:101843.0 105:73545.0 106:4592.0 107:540.0 108:433.0 109:560.0 110:342.0 111:3649.0 112:4750.0 113:10117.0 114:23592.0 115:17668.0 116:13805.0 117:109230.0 118:11975.0 119:17425.0 120:1771.0 121:1068.0 122:264.0 123:223.0 124:490.0 125:776.0 126:5174.0 127:6186.0 128:8002.0 129:97814.0 130:22694.0 131:49810.0 132:9013.0 133:126184.0 134:16740.0 135:11510.0 136:1035.0 137:500.0 138:344.0 139:493.0 140:3254.0 141:3357.0 142:9748.0 143:22182.0 144:4227.0 145:17074.0 146:3198.0 147:375117.0 148:57262.0 149:40239.0 150:4364.0 151:3292.0 152:1340.0 153:638.0 154:1442.0 155:901.0 156:2535.0 157:6798.0 158:14162.0 159:5779.0 160:88878.0 161:22083.0 162:5650.0 163:18841.0 164:2923.0 165:1841.0 166:742.0 167:788.0 168:8599.0 169:3141.0 170:3149.0 171:1006.0 172:5705.0 173:8342.0 174:13824.0 175:13239.0 176:2858.0 177:4854.0 178:983.0 179:658.0 180:226.0 181:294.0 182:780.0 183:469.0 184:1475.0 185:1038.0 186:2184.0 187:1389.0 188:1498.0 189:153465.0 190:31254.0 191:45785.0 192:7932.0 193:3678.0 194:628.0 195:210.0 196:224.0 197:244.0 198:6099.0 199:1204.0 200:4140.0 201:7215.0 202:2512.0 203:5654.0 204:34320.0 205:40466.0 206:9207.0 207:7314.0 208:1426.0 209:633.0 210:149.0 212:74.0 213:144.0 214:1492.0 215:2974.0 216:12410.0 217:452771.0 218:98512.0 219:44043.0 220:7266.0 221:9298.0 222:2680.0 223:805.0 224:547.0 226:505.0 227:230.0 228:2641.0 229:1503.0 230:2441.0 231:8395.0 232:5639.0 233:28087.0 234:10537.0 235:3493.0 236:765.0 237:380.0 238:138.0 239:4.0 240:1827.0 241:924.0 242:4523.0 243:2187.0 244:1605.0 245:628.0 246:2106.0 247:655.0 248:3408.0 249:755.0 250:373.0 251:248.0 252:219.0 253:185.0 254:241.0 255:331.0 256:3267.0 257:3399.0 258:1663.0 259:853.0 260:650.0 261:564.0 262:10720.0 263:3160.0 264:1409.0 265:884.0 266:337.0 267:347.0 268:197.0 269:249.0 270:271.0 271:264.0 272:2570.0 273:753.0 274:5826.0 275:1595.0 276:872.0 277:34584.0 278:10808.0 279:5827.0 280:1564.0 281:536.0 282:286.0 283:236.0 284:153.0 285:130.0 286:34.0 287:39.0 288:2420.0 289:726.0 290:801.0 291:3553.0 292:1079.0 293:635.0 294:186.0 295:68.0 296:25.0 298:31.0 299:4.0 301:86.0 302:522.0 303:229.0 304:371.0 305:2483.0 306:1911.0 307:136807.0 308:40304.0 309:20680.0 310:4279.0 311:1105.0 312:81.0 313:167.0 314:138.0 315:217.0 316:1467.0 317:526.0 318:724.0 319:1128.0 320:646.0 321:177.0 322:41.0 323:45.0 324:4.0 325:3.0 327:13.0 328:21.0 329:21.0 330:1832.0 331:2180.0 332:1221.0 333:603.0 334:141.0 335:15.0 336:43.0 337:24.0 339:27.0 341:17.0 342:10.0 344:19.0 345:27.0 346:252.0 347:21.0 348:14.0 349:18.0 353:35.0 354:19.0 360:8.0 361:25.0 362:2533.0 363:773.0 364:819.0 365:175.0 366:38.0 368:5.0 370:3.0 371:16.0 372:20.0 377:11.0 378:69.0 380:30.0 385:1.0 387:4.0 388:5.0 394:9.0 399:4.0 401:21.0 404:25.0 407:2.0 409:12.0 417:25.0 419:11.0 420:205.0 421:262.0 422:114.0 423:89.0 435:2.0 436:43.0 437:30.0 438:8.0 439:26.0 446:14.0 452:522.0 453:195.0 454:33.0 455:22.0 460:12.0 465:1.0 466:36.0 467:703.0 468:366.0 469:175.0 470:52.0 471:3.0 472:23.0 481:14.0 483:34.0 489:11.0 500:1.0	5779	C00121	HMFHBZSHGGEWLO-SOOFDHNKSA-N
pyruvic acid	213805	174	5864	86:84.0 89:7609.0 90:671.0 91:90.0 98:6.0 99:2390.0 100:1953.0 101:104.0 110:81.0 114:306.0 115:3591.0 116:333.0 117:2148.0 118:94.0 130:355.0 136:66.0 143:134.0 144:3.0 148:23.0 158:709.0 159:180.0 160:5.0 173:5.0 174:9542.0 175:1130.0 176:403.0 184:60.0 189:139.0 191:166.0 199:33.0 208:6.0 209:2.0 210:1.0 228:22.0 247:1.0 251:9.0 296:2.0 297:1.0 318:6.0 322:9.0 425:10.0	1060	C00022	LCTONWCANYUPML-UHFFFAOYSA-N
p-tolyl glucuronide	847531	180	31571	85:38.0 90:94.0 91:487.0 92:20.0 95:109.0 99:194.0 100:40.0 101:209.0 103:262.0 104:8.0 105:161.0 107:419.0 108:504.0 109:7.0 111:16.0 115:92.0 116:144.0 117:277.0 119:85.0 123:28.0 124:4.0 125:16.0 126:18.0 129:852.0 130:3.0 131:126.0 132:138.0 133:629.0 134:38.0 135:134.0 136:31.0 137:2.0 140:46.0 141:110.0 142:46.0 143:830.0 144:58.0 145:211.0 147:2446.0 148:270.0 149:358.0 151:19.0 153:188.0 157:77.0 158:22.0 161:23.0 165:780.0 166:117.0 167:20.0 169:1977.0 170:269.0 171:174.0 173:32.0 175:20.0 179:39.0 180:2205.0 181:346.0 182:158.0 183:16.0 184:23.0 185:153.0 187:1.0 189:196.0 190:58.0 191:117.0 193:7.0 194:6.0 197:43.0 203:60.0 204:124.0 205:38.0 207:114.0 209:41.0 215:16.0 216:1.0 217:992.0 218:154.0 219:89.0 221:17.0 222:44.0 225:40.0 227:1.0 229:53.0 231:43.0 232:32.0 241:46.0 243:189.0 244:67.0 245:76.0 246:2.0 247:26.0 253:14.0 257:782.0 258:157.0 259:101.0 261:1.0 265:16.0 270:2.0 275:5.0 282:36.0 285:81.0 287:31.0 291:13.0 305:145.0 306:1.0 319:34.0 320:16.0 323:13.0 327:12.0 331:85.0 332:63.0 333:110.0 334:40.0 335:38.0 341:11.0 342:34.0 345:18.0 347:53.0 349:40.0 355:16.0 374:48.0 375:1142.0 376:452.0 377:176.0 378:62.0 386:1.0 388:1.0 390:6.0 402:5.0 403:25.0 406:11.0 412:7.0 416:10.0 419:1.0 422:4.0 425:2.0 445:5.0 449:14.0 461:5.0 464:9.0 470:13.0	154035		JPAUCQAJHLSMQW-XPORZQOISA-N
pseudo uridine	813899	217	1688	86:237.0 88:11.0 89:59.0 98:89.0 99:253.0 100:1259.0 101:467.0 102:246.0 103:1528.0 104:31.0 105:44.0 106:207.0 107:166.0 109:7.0 110:112.0 111:375.0 113:146.0 114:80.0 115:64.0 116:328.0 117:474.0 118:55.0 122:3.0 124:1.0 125:164.0 127:342.0 128:214.0 129:1201.0 130:286.0 131:481.0 132:107.0 133:1244.0 134:252.0 136:17.0 137:5.0 140:118.0 141:89.0 142:644.0 143:887.0 144:172.0 145:62.0 147:4539.0 148:445.0 149:337.0 150:116.0 151:2.0 154:38.0 155:24.0 157:175.0 158:206.0 159:110.0 160:40.0 161:40.0 164:26.0 166:61.0 168:25.0 169:17.0 171:22.0 172:115.0 173:30.0 174:800.0 175:136.0 176:8.0 177:65.0 178:6.0 180:1.0 181:7.0 182:1.0 183:6.0 185:91.0 189:243.0 190:16.0 191:131.0 192:29.0 193:107.0 194:34.0 195:53.0 196:10.0 197:1.0 198:16.0 201:467.0 202:66.0 203:3.0 204:120.0 213:11.0 214:36.0 215:679.0 216:135.0 217:14462.0 218:2884.0 219:1244.0 220:165.0 221:79.0 222:23.0 223:5.0 228:1.0 230:434.0 231:113.0 232:18.0 233:3.0 239:74.0 240:30.0 241:38.0 243:3.0 251:47.0 253:18.0 254:44.0 255:82.0 256:3.0 257:7.0 262:17.0 265:47.0 267:239.0 268:17.0 269:572.0 270:83.0 271:29.0 272:1.0 280:32.0 281:81.0 282:61.0 283:191.0 284:39.0 285:39.0 286:16.0 291:38.0 295:4.0 297:21.0 311:58.0 323:17.0 328:25.0 341:13.0 355:312.0 356:157.0 357:1485.0 358:449.0 359:217.0 360:14.0 369:51.0 370:56.0 371:256.0 372:97.0 383:208.0 384:50.0 385:1.0 386:80.0 395:23.0 409:27.0 411:194.0 412:15.0 424:660.0 425:232.0 426:124.0 427:8.0 440:9.0 443:16.0 446:23.0 453:1.0 473:10.0 495:30.0 496:59.0 498:10.0 499:21.0 500:38.0	15047	C02067	PTJWIQPHWPFNBW-GBNDHIKLSA-N
proline	364716	142	8	85:2056.0 86:1998.0 87:940.0 88:328.0 89:338.0 90:51.0 92:149.0 94:210.0 95:311.0 96:577.0 97:573.0 98:1498.0 99:2820.0 100:4125.0 101:1740.0 102:731.0 103:1654.0 104:106.0 105:427.0 106:176.0 107:465.0 108:67.0 109:52.0 110:311.0 111:232.0 112:301.0 113:996.0 114:329.0 115:1985.0 116:429.0 117:1213.0 118:146.0 119:466.0 120:44.0 121:71.0 122:64.0 123:52.0 124:625.0 125:120.0 126:878.0 127:934.0 128:807.0 129:255.0 131:2440.0 132:478.0 133:3064.0 134:570.0 135:94.0 138:158.0 139:151.0 140:2324.0 141:1105.0 142:160084.0 143:21857.0 144:6216.0 145:351.0 147:17915.0 148:2674.0 149:1091.0 150:66.0 152:85.0 154:93.0 156:89.0 158:368.0 159:85.0 160:31.0 166:8.0 168:85.0 169:16.0 170:1512.0 171:205.0 172:283.0 173:95.0 174:94.0 175:649.0 177:23.0 181:51.0 182:29.0 188:19.0 198:37.0 210:19.0 214:104.0 216:5899.0 217:1120.0 218:633.0 219:99.0 230:135.0 240:124.0 242:98.0 244:451.0 245:50.0 246:27.0 255:25.0 257:65.0 258:18.0 259:98.0 344:19.0 381:14.0 389:16.0 433:15.0	145742	C00148	ONIBWKKTOPOVIA-BYPYZUCNSA-N
pinitol	622466	260	16544	85:9395.0 86:1247.0 87:3795.0 88:1582.0 89:101591.0 90:8600.0 91:6349.0 92:451.0 93:526.0 94:227.0 95:1533.0 96:175.0 97:1364.0 98:1082.0 99:8159.0 100:1129.0 101:11924.0 102:3254.0 103:78294.0 104:7604.0 105:5939.0 106:408.0 107:576.0 108:301.0 109:3162.0 110:453.0 111:5748.0 112:942.0 113:3906.0 114:782.0 115:5105.0 116:17470.0 117:11099.0 118:1686.0 119:8789.0 120:980.0 121:694.0 122:26.0 123:511.0 124:135.0 125:1071.0 126:454.0 127:4572.0 128:1170.0 129:87537.0 130:9735.0 131:38797.0 132:5617.0 133:129920.0 134:16710.0 135:9102.0 136:754.0 137:526.0 138:109.0 139:962.0 140:301.0 141:1680.0 142:2349.0 143:23890.0 144:4151.0 145:7226.0 146:8952.0 147:230536.0 148:34787.0 149:22811.0 150:2500.0 151:1736.0 152:235.0 153:1575.0 154:559.0 155:3267.0 156:1784.0 157:9843.0 158:1369.0 159:64757.0 160:8439.0 161:6534.0 162:981.0 163:25547.0 164:4100.0 165:2318.0 166:430.0 167:453.0 168:204.0 169:2143.0 170:490.0 171:843.0 172:1922.0 173:2837.0 174:467.0 175:3970.0 176:558.0 177:17928.0 178:3079.0 179:1869.0 180:320.0 181:1348.0 182:408.0 183:979.0 184:133.0 185:3165.0 186:544.0 187:1067.0 188:287.0 189:8851.0 190:8045.0 191:79970.0 192:14144.0 193:6677.0 194:846.0 195:340.0 196:145.0 197:1057.0 198:232.0 199:489.0 200:155.0 201:1125.0 202:197.0 203:5077.0 204:26887.0 205:17549.0 206:4688.0 207:36882.0 208:6467.0 209:3213.0 210:448.0 211:363.0 212:111.0 213:889.0 214:233.0 215:2748.0 216:980.0 217:108708.0 218:22146.0 219:10422.0 220:2034.0 221:10727.0 222:2624.0 223:1505.0 224:277.0 225:169.0 226:76.0 227:489.0 228:334.0 229:836.0 230:4830.0 231:4664.0 232:1121.0 233:22289.0 234:4616.0 235:2668.0 236:379.0 237:510.0 238:92.0 239:941.0 240:177.0 241:344.0 242:307.0 243:5995.0 244:1469.0 245:4922.0 246:1840.0 247:32786.0 248:7184.0 249:3418.0 250:479.0 251:379.0 252:114.0 253:76.0 254:296.0 255:1836.0 256:432.0 257:941.0 258:151.0 259:1422.0 260:81723.0 261:20002.0 262:7817.0 263:1391.0 264:374.0 265:11689.0 266:3035.0 267:1667.0 268:277.0 269:329.0 270:345.0 271:1991.0 272:415.0 273:441.0 274:97.0 275:151.0 276:69.0 277:342.0 278:275.0 279:255.0 280:72.0 281:59.0 282:14.0 283:16.0 284:47.0 285:1856.0 286:517.0 287:628.0 288:154.0 289:138.0 290:82.0 291:3234.0 292:1178.0 293:2162.0 294:573.0 295:387.0 296:70.0 297:54.0 298:9.0 301:106.0 302:101.0 303:336.0 304:1033.0 305:27696.0 306:8655.0 307:4661.0 308:941.0 309:844.0 310:161.0 311:70.0 312:22.0 313:65.0 314:43.0 315:166.0 316:126.0 317:2104.0 318:40629.0 319:14413.0 320:6941.0 321:1662.0 322:461.0 323:117.0 324:37.0 325:25.0 326:13.0 327:201.0 328:174.0 329:341.0 330:175.0 331:872.0 332:440.0 333:318.0 334:358.0 335:2341.0 336:700.0 337:327.0 338:89.0 339:29.0 340:51.0 341:80.0 342:468.0 343:13857.0 344:5095.0 345:4184.0 346:1172.0 347:437.0 348:239.0 349:117.0 350:40.0 356:11.0 357:14.0 358:107.0 359:2547.0 360:988.0 361:921.0 362:218.0 363:111.0 366:37.0 367:2470.0 368:885.0 369:557.0 370:105.0 373:282.0 374:7800.0 375:4989.0 376:2076.0 377:600.0 378:193.0 379:78.0 380:19.0 382:23.0 385:6.0 389:8.0 390:7.0 391:52.0 392:87.0 393:352.0 394:162.0 395:89.0 400:8.0 403:3.0 404:54.0 405:44.0 406:104.0 407:31.0 412:4.0 416:8.0 417:754.0 418:369.0 419:586.0 420:247.0 421:85.0 422:18.0 431:250.0 432:4798.0 433:6249.0 434:3182.0 435:1368.0 436:340.0 437:147.0 438:21.0 448:322.0 449:5265.0 450:2659.0 451:1279.0 452:351.0 453:93.0 454:4.0 458:5.0 464:37.0 465:29.0 466:5.0 467:13.0 479:9.0 480:12.0	164619	C03844	DSCFFEYYQKSRSV-FEPQRWDDSA-N
phosphoethanolamine	603912	299	1723	85:20.0 86:924.0 87:173.0 88:41.0 90:8.0 91:76.0 95:36.0 96:1.0 97:39.0 99:9.0 100:4477.0 101:327.0 102:26.0 107:64.0 109:53.0 113:35.0 114:2019.0 115:1275.0 116:271.0 117:260.0 119:44.0 120:5.0 123:18.0 129:2.0 130:467.0 131:202.0 132:82.0 133:763.0 134:65.0 135:351.0 136:14.0 137:122.0 140:1.0 143:21.0 144:14.0 146:1.0 147:618.0 148:30.0 151:53.0 158:77.0 160:1.0 161:3.0 162:9.0 163:5.0 164:2.0 165:27.0 167:7.0 171:18.0 172:2475.0 173:409.0 174:2663.0 175:353.0 176:157.0 179:10.0 181:67.0 182:1.0 183:20.0 184:62.0 185:5.0 187:173.0 188:1528.0 189:339.0 190:100.0 191:164.0 193:278.0 194:42.0 195:90.0 198:1.0 200:8.0 201:1.0 204:8.0 205:28.0 207:170.0 211:600.0 212:32.0 216:18.0 217:16.0 220:12.0 221:13.0 224:11.0 225:238.0 229:1.0 230:3.0 232:4.0 234:1.0 246:7.0 250:25.0 251:2.0 258:1.0 261:1.0 263:1.0 265:4.0 266:7.0 267:30.0 271:3.0 276:13.0 278:6.0 279:7.0 283:131.0 285:6.0 291:1.0 295:1.0 298:65.0 299:3203.0 300:791.0 301:337.0 302:28.0 311:7.0 314:219.0 315:436.0 316:99.0 317:16.0 323:12.0 328:376.0 329:37.0 330:2.0 346:1.0 352:5.0 367:1.0 376:5.0 381:6.0 410:3.0 414:70.0 416:2.0 418:4.0 434:1.0 471:1.0 477:1.0 479:1.0 485:4.0 487:1.0 500:5.0	1015	C00346	SUHOOTKUPISOBE-UHFFFAOYSA-N
phosphate	345365	314	4	85:2157.0 86:4845.0 87:5305.0 88:1544.0 89:6178.0 90:913.0 91:5486.0 92:639.0 93:1090.0 94:256.0 95:178.0 96:901.0 97:221.0 98:1216.0 99:626.0 100:3524.0 103:17906.0 104:4250.0 105:12326.0 106:1911.0 107:7514.0 108:751.0 109:2429.0 110:239.0 112:225.0 113:1044.0 114:607.0 115:23611.0 116:3246.0 117:2166.0 118:1082.0 119:15220.0 120:2183.0 121:11456.0 122:1330.0 123:5152.0 124:478.0 125:397.0 126:608.0 130:541.0 131:11922.0 132:2542.0 133:82619.0 134:12079.0 135:30184.0 136:3182.0 137:17801.0 138:1549.0 139:1516.0 140:106.0 141:38.0 143:303.0 144:110.0 145:852.0 146:352.0 147:11829.0 148:2149.0 149:2002.0 150:962.0 151:12734.0 152:1341.0 153:2065.0 154:229.0 155:225.0 157:186.0 161:725.0 162:345.0 163:2689.0 164:611.0 165:6169.0 166:1281.0 167:5995.0 168:802.0 169:702.0 170:270.0 171:601.0 172:427.0 173:309.0 174:8375.0 175:1438.0 176:1170.0 177:3097.0 178:1271.0 179:3751.0 180:1142.0 181:17093.0 182:2582.0 183:6047.0 184:1278.0 185:815.0 186:332.0 187:214.0 188:347.0 189:5568.0 190:1226.0 191:21424.0 192:4536.0 193:26195.0 194:4803.0 195:6376.0 196:1216.0 197:1848.0 198:512.0 199:299.0 200:318.0 201:67.0 202:241.0 203:104.0 206:258.0 207:22356.0 208:4669.0 209:3774.0 210:1226.0 211:53568.0 212:8122.0 213:3966.0 214:536.0 215:251.0 216:68.0 221:1996.0 222:436.0 223:582.0 224:176.0 225:12691.0 226:2134.0 227:3444.0 228:478.0 229:232.0 230:91.0 233:94.0 235:47.0 237:160.0 238:106.0 239:393.0 240:107.0 241:154.0 242:18.0 243:76.0 244:60.0 248:39.0 249:62.0 250:82.0 251:135.0 252:114.0 253:953.0 254:289.0 255:766.0 256:327.0 257:133.0 258:64.0 261:72.0 263:51.0 266:12.0 267:931.0 268:405.0 269:1724.0 270:392.0 271:338.0 272:124.0 273:86.0 274:51.0 275:104.0 279:10.0 281:20.0 282:213.0 283:13073.0 284:3709.0 285:2127.0 286:429.0 287:69.0 288:68.0 290:87.0 291:16.0 292:60.0 294:88.0 296:13.0 297:172.0 298:3530.0 299:194352.0 300:49418.0 301:26327.0 302:4432.0 303:1082.0 304:228.0 305:87.0 306:177.0 307:170.0 308:128.0 309:164.0 310:108.0 311:123.0 312:74.0 313:765.0 314:25498.0 315:6708.0 316:3215.0 317:575.0 318:83.0 323:28.0 338:46.0 341:66.0 343:26.0 350:26.0 354:47.0 358:95.0 360:89.0 361:46.0 363:33.0 364:27.0 372:92.0 374:78.0 375:97.0 377:18.0 380:30.0 382:39.0 386:28.0 387:35.0 392:36.0 394:38.0 398:32.0 414:36.0 416:26.0 418:25.0 421:47.0 423:39.0 426:18.0 444:39.0 447:43.0 449:37.0 451:28.0 455:23.0 457:16.0 461:39.0 469:37.0 472:26.0 477:6.0 483:38.0 487:24.0 489:50.0 491:50.0 492:51.0 493:66.0 497:45.0 499:49.0 500:21.0	1004	C00009	NBIIXXVUZAFLBC-UHFFFAOYSA-N
phenylalanine	537804	218	33	85:116.0 86:960.0 87:386.0 88:130.0 89:524.0 90:333.0 91:7394.0 92:957.0 93:245.0 95:80.0 97:48.0 98:130.0 99:52.0 100:9746.0 101:1177.0 102:805.0 103:1034.0 104:243.0 105:388.0 107:71.0 113:39.0 114:39.0 115:219.0 116:165.0 117:780.0 118:464.0 119:424.0 120:416.0 121:430.0 122:59.0 123:39.0 129:97.0 130:1679.0 131:1133.0 132:1341.0 133:1146.0 134:336.0 135:293.0 136:49.0 138:34.0 139:49.0 140:25.0 141:29.0 142:42.0 144:83.0 145:192.0 146:426.0 147:6295.0 148:898.0 149:575.0 150:95.0 151:46.0 152:15.0 153:27.0 154:22.0 156:27.0 158:130.0 159:184.0 160:581.0 161:110.0 162:249.0 163:322.0 164:97.0 165:70.0 166:20.0 170:26.0 172:26.0 173:36.0 174:206.0 175:105.0 176:336.0 177:374.0 178:83.0 179:42.0 180:31.0 182:17.0 183:47.0 185:37.0 187:18.0 188:20.0 189:27.0 190:164.0 191:107.0 192:10455.0 193:1749.0 194:397.0 195:62.0 196:35.0 198:13.0 202:81.0 203:240.0 204:317.0 205:90.0 206:61.0 210:28.0 211:37.0 215:22.0 216:32.0 218:13238.0 219:2354.0 220:1006.0 221:86.0 235:21.0 239:14.0 266:599.0 267:219.0 268:127.0 270:27.0 277:22.0 278:36.0 279:36.0 282:33.0 284:20.0 286:21.0 294:142.0 295:52.0 297:44.0 299:31.0 300:16.0 301:35.0 308:20.0 310:28.0 311:13.0 313:29.0 314:18.0 315:27.0 317:24.0 320:28.0 324:23.0 326:26.0 329:14.0 331:30.0 334:43.0 336:14.0 337:20.0 339:24.0 341:15.0 343:21.0 346:21.0 351:14.0 352:22.0 362:20.0 363:27.0 364:29.0 366:13.0 367:28.0 369:16.0 374:14.0 375:32.0 378:28.0 380:21.0 382:28.0 385:20.0 386:35.0 389:14.0 390:25.0 392:18.0 393:22.0 394:14.0 402:32.0 403:23.0 404:21.0 406:22.0 407:27.0 411:38.0 413:23.0 414:18.0 416:15.0 418:23.0 419:43.0 420:23.0 421:23.0 422:19.0 423:21.0 424:35.0 425:43.0 426:20.0 427:43.0 429:31.0 434:15.0 436:37.0 437:24.0 438:20.0 440:36.0 443:18.0 447:36.0 450:19.0 451:21.0 452:13.0 469:19.0 479:21.0 481:25.0 499:12.0	6140	C00079	COLNVLDHVKWLRT-QMMMGPOBSA-N
pentadecanoic acid	674647	117	1680	85:1079.0 86:936.0 87:668.0 88:311.0 89:1235.0 90:252.0 91:363.0 92:121.0 93:924.0 94:23.0 95:2663.0 96:207.0 97:1950.0 98:1682.0 99:1097.0 100:375.0 101:739.0 102:111.0 103:398.0 105:1755.0 106:21.0 107:560.0 109:714.0 110:435.0 111:832.0 112:533.0 113:210.0 114:84.0 115:386.0 116:3014.0 117:51588.0 118:5064.0 119:2265.0 120:57.0 121:350.0 122:9.0 123:205.0 124:23.0 125:265.0 126:192.0 127:184.0 128:189.0 129:22324.0 130:2896.0 131:8800.0 132:18309.0 133:3112.0 134:1429.0 135:121.0 136:2.0 137:75.0 139:96.0 140:121.0 141:128.0 142:1.0 143:1766.0 144:192.0 145:9487.0 146:1252.0 148:1.0 151:65.0 152:13.0 153:73.0 154:130.0 155:53.0 156:74.0 157:376.0 158:128.0 159:1112.0 160:219.0 161:10.0 165:16.0 167:6.0 168:140.0 169:52.0 170:27.0 171:831.0 172:176.0 173:320.0 174:1137.0 175:378.0 176:27.0 179:60.0 180:8.0 181:130.0 184:180.0 185:1045.0 186:101.0 187:580.0 188:187.0 189:29.0 190:30.0 195:37.0 199:271.0 200:101.0 201:1774.0 202:282.0 203:68.0 204:87.0 205:64.0 213:258.0 214:43.0 215:387.0 216:47.0 218:19.0 219:9.0 227:132.0 228:23.0 229:242.0 230:12.0 241:100.0 242:31.0 243:162.0 244:32.0 249:22.0 255:420.0 256:25.0 257:246.0 258:22.0 269:31.0 270:32.0 271:439.0 272:72.0 274:13.0 276:22.0 285:72.0 287:12.0 298:16.0 299:6916.0 300:1721.0 301:505.0 302:25.0 303:38.0 314:347.0 315:160.0 317:30.0 320:2.0 322:4.0 358:11.0 361:16.0 365:13.0 372:8.0 376:6.0 382:2.0 394:31.0 396:1.0 409:11.0 417:37.0 439:10.0 441:12.0 449:3.0 463:12.0 476:12.0 499:21.0	13849	C16537	WQEPLUUGTLDZJY-UHFFFAOYSA-N
pelargonic acid	399229	117	50	85:95.0 86:236.0 88:109.0 89:242.0 90:68.0 94:18.0 95:61.0 96:43.0 98:137.0 99:208.0 101:214.0 102:71.0 105:367.0 116:364.0 117:7457.0 118:623.0 119:191.0 123:20.0 128:63.0 129:2753.0 130:235.0 131:2172.0 132:1576.0 133:343.0 143:171.0 144:20.0 145:577.0 146:129.0 149:75.0 150:22.0 157:39.0 159:78.0 171:92.0 172:28.0 187:106.0 201:79.0 215:2429.0 216:383.0 217:112.0 221:143.0 222:38.0 252:13.0 258:16.0 260:17.0 275:19.0 281:32.0 282:20.0 284:18.0 286:12.0 287:12.0 289:13.0 300:15.0 302:44.0 315:13.0 330:22.0 343:21.0 360:18.0 373:18.0 410:21.0 443:26.0	8158	C01601	FBUKVWPVBMHYJY-UHFFFAOYSA-N
palmitoleic acid	706508	311	96	85:405.0 86:127.0 87:100.0 88:106.0 89:342.0 90:32.0 91:410.0 92:134.0 93:696.0 94:296.0 95:1599.0 96:1826.0 97:1110.0 98:1428.0 99:386.0 100:76.0 101:299.0 102:133.0 105:458.0 107:371.0 108:267.0 109:604.0 110:792.0 111:403.0 112:293.0 113:104.0 114:41.0 115:49.0 116:721.0 117:8045.0 118:759.0 119:439.0 120:82.0 121:328.0 123:517.0 124:259.0 125:141.0 129:6070.0 130:660.0 131:1353.0 132:963.0 133:393.0 134:168.0 135:145.0 137:281.0 138:221.0 139:86.0 141:118.0 143:319.0 144:44.0 145:1616.0 146:223.0 149:109.0 150:25.0 151:111.0 152:430.0 153:80.0 155:189.0 157:147.0 158:37.0 159:195.0 161:94.0 165:90.0 166:53.0 169:87.0 171:212.0 172:132.0 173:66.0 180:29.0 183:38.0 184:57.0 185:378.0 187:84.0 188:29.0 192:32.0 193:58.0 194:315.0 195:32.0 197:17.0 198:17.0 199:298.0 200:59.0 201:122.0 202:18.0 207:119.0 213:74.0 214:47.0 223:23.0 225:37.0 226:43.0 227:35.0 230:41.0 236:158.0 238:15.0 241:43.0 243:22.0 244:61.0 252:35.0 281:31.0 310:29.0 311:766.0 312:227.0 313:73.0 314:25.0 321:21.0 326:88.0 327:36.0 330:30.0 335:38.0 340:13.0 342:29.0 349:19.0 372:26.0 375:17.0 380:25.0 382:40.0 385:42.0 387:27.0 391:18.0 399:25.0 401:24.0 402:25.0 406:27.0 408:41.0 409:32.0 411:38.0 415:39.0 416:26.0 417:18.0 422:36.0 423:16.0 427:22.0 429:26.0 430:23.0 431:25.0 445:35.0 446:17.0 449:35.0 450:26.0 451:26.0 454:56.0 455:48.0 458:48.0 459:20.0 464:24.0 465:24.0 466:29.0 467:36.0 470:29.0 471:17.0 472:32.0 474:51.0 482:27.0 483:28.0 484:19.0 485:24.0 488:36.0 489:59.0 492:45.0 493:36.0 494:35.0 495:35.0 497:41.0 500:59.0	445638	C08362	SECPZKHBENQXJG-FPLPWBNLSA-N
palmitic acid	713809	313	11	85:5547.0 86:2174.0 87:1945.0 88:1374.0 89:4967.0 90:773.0 91:1518.0 92:318.0 93:3798.0 94:511.0 95:10592.0 96:1486.0 97:8747.0 98:6953.0 99:4528.0 100:714.0 101:2700.0 102:872.0 103:543.0 105:5528.0 106:406.0 107:1555.0 108:180.0 109:2908.0 110:516.0 111:3724.0 112:1696.0 113:834.0 114:115.0 115:1629.0 116:11477.0 117:187825.0 118:18078.0 119:7322.0 120:225.0 121:1203.0 122:69.0 123:876.0 124:284.0 125:785.0 126:665.0 127:1046.0 128:874.0 129:85186.0 130:10537.0 131:29280.0 132:63732.0 133:12286.0 134:2792.0 135:1095.0 136:18.0 137:184.0 138:79.0 139:360.0 140:397.0 141:366.0 142:251.0 143:5894.0 144:548.0 145:34708.0 146:3903.0 147:1102.0 149:118.0 150:88.0 151:91.0 153:268.0 154:485.0 155:492.0 156:133.0 157:1550.0 158:290.0 159:2960.0 160:496.0 161:172.0 167:306.0 168:201.0 169:235.0 171:2833.0 172:309.0 173:923.0 174:523.0 175:123.0 177:125.0 180:41.0 181:281.0 182:321.0 183:116.0 184:72.0 185:3833.0 186:643.0 187:2450.0 188:684.0 189:189.0 190:75.0 191:117.0 192:33.0 195:534.0 196:154.0 197:77.0 198:60.0 199:878.0 200:221.0 201:5814.0 202:897.0 203:262.0 204:56.0 205:82.0 206:12.0 207:95.0 209:167.0 210:77.0 211:83.0 213:781.0 214:135.0 215:704.0 216:260.0 218:43.0 219:121.0 225:8.0 226:45.0 227:836.0 228:131.0 229:970.0 230:260.0 231:66.0 232:63.0 233:50.0 237:86.0 238:74.0 239:120.0 241:521.0 242:174.0 243:1204.0 244:298.0 245:119.0 255:146.0 256:61.0 257:536.0 258:194.0 269:1449.0 270:456.0 271:471.0 272:143.0 273:123.0 274:69.0 276:39.0 283:255.0 285:1333.0 286:374.0 287:77.0 291:38.0 298:25.0 299:202.0 300:49.0 301:74.0 304:53.0 311:65.0 312:749.0 313:22319.0 314:6366.0 315:1513.0 316:230.0 327:92.0 328:1505.0 329:376.0 330:125.0 332:25.0 353:30.0 358:23.0 375:50.0 382:31.0 388:56.0 398:45.0 399:36.0 400:24.0 408:48.0 420:45.0 421:25.0 425:20.0 442:30.0 458:35.0 459:30.0 461:31.0 466:39.0 474:39.0 493:42.0	985	C00249	IPCSVZSSVZVIGE-UHFFFAOYSA-N
oxoproline	485935	156	10	85:3305.0 86:3646.0 88:224.0 89:349.0 92:90.0 93:31.0 94:268.0 97:300.0 98:1005.0 99:1224.0 100:2213.0 101:88.0 102:773.0 103:769.0 104:198.0 105:507.0 106:72.0 108:279.0 109:95.0 110:674.0 111:220.0 112:3321.0 113:1081.0 114:1752.0 115:792.0 116:101.0 117:1281.0 118:207.0 119:332.0 122:383.0 123:65.0 124:48.0 126:536.0 127:49.0 128:356.0 129:115.0 130:114.0 131:2158.0 132:618.0 133:4526.0 134:754.0 135:255.0 137:24.0 138:84.0 139:101.0 141:560.0 142:564.0 144:150.0 145:44.0 147:25073.0 148:3867.0 149:1964.0 150:231.0 151:110.0 152:34.0 153:44.0 154:924.0 155:543.0 156:125259.0 157:16525.0 158:5271.0 159:295.0 161:60.0 168:216.0 170:226.0 172:75.0 173:47.0 174:264.0 179:19.0 184:105.0 186:103.0 187:45.0 190:138.0 191:44.0 193:24.0 198:10.0 200:33.0 201:26.0 202:22.0 203:17.0 208:35.0 213:44.0 214:995.0 215:198.0 216:25.0 223:14.0 224:15.0 225:28.0 227:32.0 228:286.0 229:106.0 230:4024.0 231:965.0 232:370.0 233:55.0 234:53.0 235:19.0 239:27.0 240:29.0 241:28.0 242:9.0 243:34.0 244:41.0 248:17.0 249:23.0 250:33.0 252:30.0 254:23.0 256:70.0 257:53.0 258:5230.0 259:951.0 260:512.0 261:125.0 262:25.0 266:32.0 268:21.0 270:17.0 273:170.0 274:55.0 275:38.0 276:17.0 279:40.0 280:23.0 281:27.0 284:8.0 286:17.0 287:13.0 292:13.0 312:27.0 318:27.0 330:8.0 351:24.0 366:15.0 369:20.0 373:33.0 374:31.0 375:28.0 376:17.0 378:14.0 381:13.0 384:20.0 387:16.0 388:20.0 392:21.0 396:15.0 412:13.0 419:20.0 422:26.0 426:29.0 428:23.0 432:27.0 433:22.0 437:22.0 439:22.0 441:13.0 445:22.0 447:13.0 449:23.0 452:14.0 453:14.0 454:19.0 455:26.0 459:17.0 461:21.0 462:19.0 463:33.0 464:26.0 467:24.0 468:18.0 469:26.0 475:23.0 486:26.0 492:20.0 493:22.0	7405	C01879	ODHCTXKNWHHXJC-VKHMYHEASA-N
oxalic acid	260513	190	4923	85:642.0 86:564.0 88:852.0 89:2725.0 90:394.0 91:354.0 92:72.0 93:452.0 95:374.0 99:782.0 100:169.0 101:3135.0 102:7162.0 103:10813.0 104:1629.0 105:3087.0 106:416.0 107:839.0 108:169.0 109:471.0 110:173.0 111:137.0 113:787.0 114:94.0 115:3681.0 116:1325.0 117:6042.0 118:1002.0 119:1067.0 120:91.0 121:33.0 122:65.0 123:314.0 124:97.0 125:300.0 129:68.0 130:184.0 131:11895.0 132:2017.0 133:14362.0 134:1936.0 135:1055.0 136:250.0 137:6022.0 138:535.0 139:6282.0 140:477.0 141:375.0 146:275.0 147:223008.0 148:34909.0 149:18131.0 150:1859.0 151:357.0 152:13.0 153:79.0 154:4.0 159:65.0 163:10.0 165:77.0 167:6803.0 168:578.0 169:6792.0 170:580.0 171:173.0 174:7.0 175:4902.0 176:927.0 177:389.0 178:20.0 180:11.0 181:1.0 184:160.0 185:18.0 190:9140.0 191:1763.0 192:814.0 193:63.0 195:15.0 199:5.0 209:920.0 210:86.0 211:929.0 212:66.0 219:4986.0 220:960.0 221:355.0 222:27.0 483:4.0	971	C00209	MUBZPKHOEPUJKR-UHFFFAOYSA-N
ornithine	527113	142	1821	85:252.0 86:569.0 87:548.0 88:467.0 89:1118.0 90:393.0 94:104.0 95:111.0 96:181.0 97:341.0 98:542.0 99:225.0 100:4351.0 101:232.0 102:4646.0 103:662.0 104:345.0 105:178.0 106:63.0 107:181.0 108:4.0 109:6.0 110:358.0 111:16.0 112:222.0 113:200.0 114:874.0 115:3565.0 116:287.0 117:1730.0 118:380.0 119:233.0 124:193.0 125:16.0 126:683.0 128:2450.0 129:1396.0 130:1712.0 131:801.0 132:778.0 133:1042.0 134:241.0 136:87.0 139:109.0 140:164.0 141:423.0 142:23875.0 143:3872.0 144:2986.0 145:327.0 146:1013.0 147:4795.0 148:658.0 149:565.0 150:74.0 151:111.0 152:39.0 153:690.0 154:92.0 155:103.0 157:36.0 158:255.0 159:17.0 160:116.0 161:18.0 162:1782.0 163:711.0 164:109.0 167:167.0 168:251.0 169:425.0 170:315.0 171:757.0 172:710.0 173:6.0 174:259.0 175:50.0 176:158.0 178:12.0 184:112.0 185:65.0 186:386.0 187:48.0 188:162.0 189:147.0 190:67.0 192:82.0 200:226.0 201:110.0 202:170.0 203:174.0 204:1119.0 205:188.0 206:102.0 209:7.0 210:90.0 211:20.0 213:39.0 214:35.0 216:965.0 218:537.0 219:454.0 220:58.0 221:4.0 225:51.0 226:121.0 227:66.0 228:74.0 231:106.0 232:158.0 233:167.0 234:1.0 235:51.0 236:110.0 237:84.0 240:41.0 241:246.0 243:909.0 244:975.0 245:253.0 249:17.0 251:9.0 258:286.0 259:274.0 260:109.0 262:88.0 264:5.0 267:15.0 271:26.0 273:26.0 274:17.0 276:110.0 277:1.0 286:46.0 288:60.0 292:48.0 299:181.0 300:7.0 302:88.0 319:7.0 320:14.0 321:1.0 322:103.0 328:14.0 331:9.0 335:9.0 336:7.0 337:4.0 339:34.0 345:1.0 346:32.0 347:19.0 348:447.0 349:223.0 350:81.0 351:87.0 352:19.0 353:3.0 357:47.0 358:9.0 362:33.0 363:11.0 364:36.0 366:25.0 369:39.0 371:58.0 377:39.0 379:29.0 402:24.0 403:2.0 405:21.0 406:26.0 407:4.0 408:107.0 409:4.0 410:41.0 413:7.0 418:73.0 419:1.0 420:21.0 421:1.0 422:21.0 427:56.0 431:52.0 434:17.0 440:31.0 441:56.0 444:70.0 447:19.0 449:17.0 455:34.0 456:6.0 458:17.0 460:4.0 462:60.0 464:39.0 465:24.0 469:4.0 471:20.0 474:65.0 475:2.0 481:1.0 482:20.0 490:14.0 494:18.0 496:19.0 500:34.0	6262	C00077	AHLPHDHHMVZTML-BYPYZUCNSA-N
oleic acid	779120	339	43	85:2268.0 86:703.0 87:608.0 88:472.0 89:1302.0 90:134.0 91:1987.0 92:342.0 93:2662.0 94:1268.0 95:7406.0 96:10672.0 97:6738.0 98:7712.0 99:1578.0 100:201.0 101:682.0 102:145.0 103:388.0 104:124.0 105:1450.0 106:261.0 107:1323.0 108:726.0 109:3302.0 110:3665.0 111:2689.0 112:1153.0 113:264.0 114:114.0 115:259.0 116:3180.0 117:34280.0 118:3347.0 119:2670.0 120:259.0 121:1238.0 122:553.0 123:2546.0 124:1400.0 125:653.0 126:61.0 127:330.0 129:26514.0 130:2892.0 131:5601.0 132:4641.0 133:2024.0 134:898.0 135:644.0 136:168.0 137:1491.0 138:987.0 139:415.0 140:159.0 141:275.0 142:202.0 143:1451.0 144:206.0 145:8576.0 146:943.0 147:1511.0 148:170.0 149:213.0 151:827.0 152:1151.0 153:234.0 154:47.0 155:918.0 156:310.0 157:692.0 158:287.0 159:631.0 160:183.0 161:319.0 162:97.0 164:78.0 165:470.0 166:763.0 167:319.0 168:163.0 169:647.0 170:262.0 171:1081.0 172:337.0 173:452.0 174:126.0 175:145.0 176:79.0 177:52.0 179:76.0 180:898.0 181:303.0 182:58.0 183:783.0 184:144.0 185:1676.0 186:316.0 187:260.0 188:203.0 189:91.0 193:156.0 194:179.0 195:47.0 197:136.0 198:86.0 199:1920.0 200:406.0 201:419.0 207:221.0 208:138.0 209:65.0 210:58.0 211:118.0 212:33.0 213:348.0 214:33.0 215:70.0 216:51.0 220:148.0 221:285.0 222:992.0 223:267.0 224:53.0 225:109.0 226:28.0 227:283.0 228:72.0 234:37.0 235:184.0 236:165.0 237:75.0 238:17.0 239:44.0 240:37.0 241:360.0 242:97.0 243:19.0 246:56.0 247:42.0 249:36.0 250:32.0 253:76.0 255:153.0 257:96.0 264:771.0 265:203.0 266:33.0 267:29.0 268:18.0 269:43.0 271:84.0 272:125.0 278:27.0 279:26.0 281:20.0 282:44.0 286:49.0 287:26.0 290:25.0 295:87.0 296:44.0 298:52.0 311:77.0 313:36.0 315:30.0 316:19.0 320:13.0 323:37.0 324:21.0 325:60.0 330:38.0 331:31.0 333:6.0 336:31.0 338:215.0 339:3052.0 340:1051.0 341:266.0 344:32.0 346:23.0 348:27.0 352:25.0 353:38.0 354:197.0 355:27.0 356:35.0 357:41.0 365:26.0 372:26.0 373:25.0 375:28.0 376:18.0 378:42.0 379:24.0 380:7.0 383:21.0 388:14.0 392:16.0 396:34.0 397:29.0 399:46.0 400:33.0 403:43.0 405:40.0 406:37.0 411:35.0 429:21.0 430:14.0 433:27.0 453:15.0 454:31.0 455:28.0 456:57.0 457:22.0 459:37.0 460:23.0 465:13.0 469:14.0 484:16.0 493:20.0 496:41.0 497:26.0 499:18.0 500:20.0	445639	C00712	ZQPPMHVWECSIRJ-KTKRTIGZSA-N
N-methylalanine	288133	130	46153	98:431.0 103:361.0 127:88.0 128:210.0 130:18385.0 131:1890.0 142:364.0 218:235.0 219:19.0 232:139.0 233:14.0 242:5.0 281:20.0 342:4.0 370:1.0 378:12.0 415:3.0 484:3.0 497:12.0	5288725	C02721	GDFAOVXKHJXLEI-VKHMYHEASA-N
N-acetylglycine NIST	356109	174	97747	86:561.0 87:403.0 88:644.0 89:35.0 99:219.0 100:176.0 101:274.0 102:648.0 104:5441.0 105:335.0 106:5.0 107:486.0 110:168.0 114:460.0 116:32.0 117:38.0 121:7.0 127:384.0 130:6095.0 131:81.0 132:3092.0 133:35.0 136:105.0 138:17.0 139:26.0 143:55.0 144:59.0 145:3349.0 146:531.0 171:15.0 174:3449.0 175:233.0 176:69.0 180:58.0 182:18.0 184:378.0 195:12.0 199:51.0 207:70.0 211:93.0 241:33.0 242:3.0 257:5.0 265:4.0 266:16.0 272:13.0 280:3.0 286:5.0 288:15.0 293:7.0 299:432.0 300:155.0 301:47.0 311:4.0 312:7.0 314:86.0 315:32.0 316:8.0 318:5.0 320:15.0 322:37.0 327:13.0 328:21.0 337:9.0 339:4.0 344:4.0 349:3.0 350:14.0 352:7.0 360:12.0 361:25.0 366:5.0 370:15.0 371:12.0 372:2.0 373:15.0 375:8.0 380:24.0 393:7.0 394:8.0 395:20.0 397:23.0 398:4.0 402:3.0 406:6.0 413:5.0 420:14.0 425:6.0 427:42.0 432:24.0 434:8.0 441:11.0 442:6.0 445:10.0 448:1.0 453:8.0 454:1.0 455:12.0 456:20.0 457:8.0 463:12.0 465:9.0 468:6.0 472:10.0 479:6.0 480:4.0 481:7.0 482:25.0 483:29.0 484:49.0 490:7.0 492:1.0 493:6.0 496:29.0	10972		OKJIRPAQVSHGFK-UHFFFAOYSA-N
n-acetylglutamate	477776	158	84199	85:10633.0 86:1766.0 87:340.0 88:66.0 89:264.0 91:59.0 92:20.0 93:282.0 94:160.0 98:705.0 100:1546.0 101:446.0 102:383.0 103:4101.0 104:400.0 105:111.0 108:18.0 112:715.0 114:1204.0 115:585.0 116:5630.0 117:66.0 118:193.0 121:46.0 123:57.0 124:253.0 126:24.0 128:469.0 129:1054.0 130:3040.0 131:379.0 135:39.0 136:15.0 138:9.0 140:5548.0 141:3.0 142:1504.0 146:90.0 147:283.0 148:17.0 149:48.0 151:3.0 153:333.0 154:77.0 155:5960.0 156:4662.0 157:11837.0 158:14742.0 160:157.0 163:13.0 165:3.0 168:61.0 169:202.0 170:90.0 171:2995.0 172:191.0 173:24.0 175:2.0 176:2.0 177:2.0 178:1.0 179:1.0 181:73.0 184:52.0 186:7763.0 187:1074.0 188:284.0 189:15.0 191:6.0 192:1.0 193:1.0 197:115.0 199:47.0 200:7.0 201:175.0 202:7.0 204:21.0 205:18.0 206:2.0 207:1.0 209:1.0 211:70.0 221:8.0 222:1.0 227:542.0 228:59.0 235:5.0 236:1.0 237:1.0 244:8.0 253:3.0 262:2.0 266:9.0 268:3.0 290:1.0 293:3.0 294:1.0 307:2.0 308:2.0 334:8.0 335:2.0 371:5.0 392:12.0 423:4.0 454:14.0 469:2.0 471:1.0	70914	C00624	RFMMMVDNIPUKGG-YFKPBYRVSA-N
myristic acid	634414	285	127	85:1672.0 86:922.0 87:259.0 88:617.0 89:2301.0 90:194.0 91:565.0 93:1089.0 94:262.0 95:2947.0 96:479.0 97:1977.0 98:1752.0 99:1650.0 100:382.0 101:1406.0 104:452.0 105:1305.0 106:321.0 107:394.0 108:204.0 109:725.0 110:354.0 111:699.0 112:710.0 116:3547.0 117:55137.0 118:5160.0 119:1775.0 120:155.0 121:314.0 122:68.0 123:74.0 124:132.0 125:204.0 128:186.0 129:23236.0 130:2963.0 131:10163.0 132:11889.0 133:3977.0 134:251.0 135:196.0 137:213.0 142:380.0 143:1660.0 144:258.0 145:6827.0 146:1002.0 154:132.0 157:1595.0 158:190.0 159:829.0 160:108.0 165:86.0 167:466.0 168:55.0 171:571.0 172:167.0 173:1219.0 174:373.0 182:85.0 184:132.0 185:1121.0 186:96.0 187:483.0 188:195.0 190:289.0 194:89.0 195:15.0 197:77.0 199:354.0 200:238.0 201:1314.0 202:210.0 210:76.0 213:352.0 214:117.0 215:254.0 216:112.0 222:61.0 225:68.0 226:54.0 227:76.0 228:80.0 229:237.0 230:251.0 236:18.0 238:15.0 239:50.0 240:46.0 241:393.0 242:363.0 243:137.0 244:281.0 246:56.0 250:55.0 251:52.0 253:35.0 255:197.0 256:135.0 257:304.0 258:149.0 265:135.0 266:9.0 267:40.0 268:20.0 270:86.0 271:172.0 273:243.0 274:51.0 281:39.0 285:4066.0 286:965.0 287:455.0 288:81.0 289:46.0 292:47.0 302:41.0 306:80.0 313:35.0 314:11.0 315:14.0 316:113.0 321:192.0 322:27.0 325:23.0 327:25.0 329:41.0 330:45.0 334:24.0 337:8.0 338:30.0 339:17.0 344:39.0 346:67.0 347:84.0 359:31.0 368:8.0 377:45.0 385:12.0 390:23.0 391:18.0 393:30.0 403:17.0 405:18.0 439:24.0 441:22.0 461:23.0 466:59.0 467:34.0 469:28.0 491:18.0	11005	C06424	TUNFSRHWOTWDNC-UHFFFAOYSA-N
myo-inositol	730022	305	1741	85:113.0 86:491.0 87:31.0 88:19.0 89:298.0 90:43.0 95:6.0 99:170.0 100:411.0 101:320.0 102:164.0 103:3399.0 104:366.0 105:2.0 107:22.0 108:49.0 109:262.0 111:243.0 112:149.0 113:176.0 114:90.0 115:187.0 116:296.0 117:1042.0 118:228.0 119:212.0 121:1.0 123:6.0 124:38.0 125:22.0 126:73.0 127:67.0 128:163.0 129:4240.0 130:611.0 131:1566.0 132:262.0 133:3203.0 134:572.0 135:421.0 136:43.0 138:92.0 139:9.0 140:9.0 142:100.0 143:992.0 144:486.0 145:176.0 147:12285.0 148:1910.0 149:1382.0 150:114.0 151:150.0 152:3.0 153:80.0 154:28.0 155:134.0 157:450.0 158:183.0 159:71.0 161:161.0 162:19.0 165:22.0 168:8.0 169:204.0 170:123.0 171:159.0 172:11.0 173:59.0 174:708.0 175:214.0 177:312.0 178:31.0 179:9.0 181:23.0 182:233.0 183:125.0 184:165.0 185:64.0 189:488.0 190:276.0 191:5177.0 192:982.0 193:356.0 194:65.0 196:54.0 197:732.0 198:524.0 199:90.0 200:284.0 201:47.0 203:128.0 204:1900.0 205:544.0 206:210.0 207:117.0 208:190.0 209:44.0 210:51.0 211:40.0 212:15.0 214:11.0 215:101.0 216:5.0 217:8834.0 218:1837.0 219:969.0 220:74.0 221:785.0 222:165.0 223:125.0 224:40.0 226:190.0 227:115.0 228:140.0 229:48.0 230:117.0 231:157.0 232:21.0 233:1.0 236:4.0 239:56.0 240:36.0 241:98.0 242:8.0 243:275.0 244:82.0 245:10.0 246:20.0 254:17.0 255:20.0 256:6.0 257:11.0 264:22.0 265:1345.0 266:233.0 267:22.0 268:55.0 271:46.0 272:45.0 274:3.0 279:20.0 289:1.0 291:437.0 292:80.0 293:120.0 297:3.0 298:227.0 299:108.0 301:104.0 303:79.0 305:5040.0 306:1576.0 307:694.0 308:57.0 309:60.0 312:9.0 316:7.0 317:110.0 318:2317.0 319:848.0 320:390.0 321:73.0 322:29.0 324:10.0 327:4.0 330:51.0 331:6.0 332:17.0 343:14.0 353:16.0 354:55.0 360:1.0 367:360.0 368:76.0 369:43.0 371:3.0 373:39.0 374:49.0 379:15.0 382:80.0 385:33.0 393:92.0 394:22.0 395:3.0 403:4.0 404:4.0 405:15.0 412:14.0 418:12.0 420:32.0 422:3.0 432:284.0 433:196.0 434:130.0 437:1.0 442:52.0 443:101.0 445:21.0 446:5.0 448:2.0 455:30.0 456:22.0 458:46.0 464:5.0 478:1.0 483:6.0	892	C00137	CDAISMWEOUEBRE-UHFFFAOYSA-N
methionine	484514	176	46165	85:18473.0 86:889.0 90:27.0 91:18.0 97:377.0 98:517.0 99:5164.0 100:659.0 111:1136.0 113:2776.0 125:136.0 126:641.0 127:1801.0 128:5306.0 129:570.0 130:419.0 141:647.0 144:42.0 153:79.0 155:848.0 160:116.0 164:5.0 169:237.0 176:4562.0 177:604.0 178:405.0 179:18.0 180:18.0 183:15.0 185:29.0 188:141.0 197:49.0 202:261.0 203:98.0 204:9.0 205:22.0 212:15.0 218:143.0 219:294.0 220:80.0 234:8.0 242:4.0 250:214.0 251:53.0 254:10.0 263:28.0 264:9.0 293:148.0 294:46.0 295:27.0 298:11.0 300:7.0 309:13.0 312:9.0 316:6.0 319:5.0 320:13.0 321:6.0 329:2.0 330:3.0 332:6.0 338:7.0 340:5.0 346:3.0 348:1.0 358:2.0 362:6.0 372:5.0 388:2.0 397:7.0 401:1.0 406:7.0 410:10.0 416:1.0 428:3.0 432:4.0 442:4.0 446:11.0 447:2.0 452:4.0 458:6.0 461:2.0 462:10.0 465:11.0 468:2.0 470:5.0 479:4.0 480:8.0 486:1.0 487:7.0 489:1.0 498:4.0
methionine sulfoxide	637588	128	1678	85:111.0 86:364.0 88:603.0 89:480.0 90:1509.0 91:197.0 92:84.0 93:154.0 95:15.0 97:671.0 98:290.0 99:172.0 100:3967.0 101:724.0 102:1925.0 103:992.0 104:302.0 105:398.0 108:181.0 110:1218.0 111:125.0 112:950.0 113:82.0 114:1237.0 115:308.0 116:243.0 117:622.0 118:349.0 119:370.0 120:31.0 126:441.0 127:60.0 128:36136.0 129:5558.0 130:2232.0 131:472.0 132:667.0 133:2030.0 134:1330.0 136:77.0 138:1.0 140:9884.0 141:638.0 143:55.0 144:505.0 146:380.0 147:4820.0 148:757.0 149:610.0 150:71.0 151:84.0 157:49.0 158:144.0 159:352.0 160:1359.0 161:311.0 162:266.0 163:247.0 164:45.0 169:14.0 171:3.0 172:234.0 173:91.0 174:5.0 175:42.0 176:149.0 177:86.0 178:109.0 183:7.0 184:291.0 185:19.0 186:113.0 188:427.0 189:86.0 190:4.0 191:349.0 193:3.0 201:27.0 202:2187.0 203:476.0 204:164.0 205:152.0 206:114.0 207:83.0 213:14.0 216:58.0 217:555.0 218:1713.0 219:444.0 220:125.0 221:79.0 222:28.0 227:1.0 228:68.0 229:113.0 230:7.0 231:13.0 232:170.0 233:83.0 234:24.0 243:124.0 244:54.0 245:34.0 246:45.0 247:186.0 248:830.0 249:237.0 250:91.0 254:1.0 256:7.0 257:16.0 258:52.0 260:292.0 261:47.0 262:1.0 265:208.0 276:202.0 277:12.0 278:632.0 279:82.0 280:88.0 285:4.0 299:5.0 300:46.0 301:7690.0 302:1276.0 303:801.0 304:95.0 305:194.0 318:126.0 319:1.0 336:23.0 343:2.0 348:23.0 359:1.0 360:7.0 375:185.0 377:26.0 413:14.0 418:110.0 419:14.0 437:28.0 473:12.0	158980	C02989	QEFRNWWLZKMPFJ-YGVKFDHGSA-N
methanolphosphate	289520	241	5393	91:189.0 98:118.0 99:213.0 109:13.0 110:42.0 115:116.0 117:125.0 118:94.0 119:81.0 121:107.0 122:6.0 123:105.0 130:13.0 133:646.0 134:53.0 135:408.0 136:125.0 137:176.0 143:34.0 144:4.0 151:78.0 158:18.0 160:2.0 163:856.0 164:67.0 165:58.0 167:92.0 168:16.0 181:147.0 184:128.0 195:233.0 198:4.0 210:1.0 211:438.0 212:72.0 213:19.0 225:3.0 228:46.0 239:1.0 241:2338.0 242:433.0 243:249.0 244:9.0 256:169.0 257:14.0 282:5.0 301:9.0 308:8.0 313:2.0 385:2.0 396:4.0 461:16.0	13130		CAAULPUQFIIOTL-UHFFFAOYSA-N
mannose	645856	205	70	85:142.0 89:1499.0 90:197.0 97:127.0 100:159.0 101:419.0 103:3780.0 104:287.0 105:648.0 112:23.0 113:305.0 114:520.0 115:388.0 116:86.0 117:2228.0 118:207.0 119:568.0 124:18.0 125:22.0 129:3108.0 131:511.0 133:1928.0 134:567.0 135:210.0 141:65.0 143:275.0 144:234.0 147:7354.0 150:205.0 152:14.0 157:1447.0 158:309.0 159:104.0 160:3213.0 161:172.0 162:117.0 163:130.0 164:22.0 167:7.0 169:89.0 170:14.0 173:88.0 175:60.0 177:42.0 182:15.0 184:29.0 186:52.0 187:26.0 189:515.0 190:188.0 191:219.0 192:43.0 196:14.0 201:144.0 202:39.0 203:32.0 205:3704.0 206:597.0 207:409.0 209:33.0 211:114.0 214:12.0 215:50.0 216:172.0 217:1691.0 218:443.0 219:113.0 220:43.0 221:176.0 222:41.0 223:24.0 226:16.0 228:22.0 229:373.0 230:9.0 232:50.0 234:78.0 235:30.0 241:19.0 242:23.0 244:89.0 248:25.0 254:20.0 257:21.0 259:30.0 260:22.0 262:50.0 271:51.0 291:138.0 292:49.0 305:37.0 306:15.0 307:39.0 318:47.0 319:1902.0 320:541.0 322:17.0 372:13.0 476:16.0	18950	C00159	WQZGKKKJIJFFOK-QTVWNMPRSA-N
mannitol	663215	319	17883	85:280.0 86:2716.0 87:721.0 88:266.0 89:1849.0 91:31.0 95:7.0 97:242.0 98:55.0 99:127.0 100:1461.0 101:1171.0 102:291.0 103:12462.0 104:1201.0 105:191.0 107:139.0 110:19.0 111:65.0 113:144.0 117:8049.0 118:875.0 119:270.0 126:61.0 129:5251.0 130:900.0 131:1576.0 132:222.0 133:2932.0 134:10.0 135:38.0 139:22.0 141:117.0 143:628.0 144:294.0 145:408.0 147:17101.0 148:2774.0 149:1503.0 150:187.0 151:43.0 152:43.0 153:192.0 154:5147.0 155:1097.0 157:4179.0 158:580.0 159:448.0 160:49.0 161:201.0 162:51.0 163:434.0 164:180.0 165:135.0 166:80.0 167:88.0 168:75.0 169:121.0 170:54.0 172:68.0 173:123.0 174:5597.0 175:2184.0 176:976.0 177:203.0 179:153.0 180:68.0 181:4.0 182:41.0 183:465.0 184:81.0 185:31.0 187:41.0 189:1783.0 190:468.0 191:1527.0 192:202.0 193:165.0 195:45.0 201:123.0 203:206.0 204:843.0 205:8806.0 206:1511.0 207:564.0 208:21.0 210:9.0 215:71.0 217:7501.0 218:1752.0 219:787.0 220:66.0 221:363.0 222:84.0 226:39.0 227:6.0 229:1161.0 230:420.0 231:497.0 232:72.0 233:64.0 238:182.0 239:95.0 240:37.0 241:2.0 243:40.0 244:37.0 245:19.0 247:42.0 248:12.0 249:14.0 250:106.0 251:19.0 252:44.0 254:729.0 255:511.0 256:92.0 257:192.0 258:74.0 259:135.0 260:69.0 261:14.0 262:33.0 264:48.0 265:136.0 266:32.0 268:21.0 270:2.0 275:17.0 277:384.0 278:141.0 279:110.0 280:1.0 281:36.0 282:16.0 289:9.0 291:460.0 292:84.0 293:133.0 294:24.0 299:50.0 302:9.0 304:44.0 305:433.0 306:174.0 307:1250.0 308:411.0 309:163.0 313:57.0 318:20.0 319:6548.0 320:1903.0 321:937.0 322:86.0 323:124.0 324:2.0 325:34.0 328:50.0 330:62.0 331:263.0 332:31.0 333:11.0 339:101.0 341:60.0 345:312.0 346:14.0 347:14.0 353:20.0 354:9.0 356:103.0 357:18.0 358:8.0 368:4.0 370:17.0 374:4.0 378:14.0 385:12.0 387:14.0 391:11.0 408:12.0 409:4.0 416:3.0 419:40.0 420:54.0 421:92.0 422:48.0 432:13.0 433:8.0 440:2.0 455:13.0 461:18.0 466:7.0 489:24.0 492:3.0	6251	C00392	FBPFZTCFMRRESA-KVTDHHQDSA-N
malic acid	463180	233	1391	85:66.0 87:316.0 88:106.0 89:148.0 90:42.0 95:37.0 99:129.0 101:4462.0 102:488.0 103:641.0 104:93.0 105:294.0 115:533.0 116:432.0 117:2305.0 118:259.0 119:501.0 120:70.0 121:62.0 124:21.0 129:385.0 131:1945.0 132:129.0 133:6850.0 134:1075.0 135:667.0 136:51.0 137:33.0 139:20.0 142:41.0 143:745.0 144:107.0 145:145.0 147:21089.0 148:2969.0 149:2528.0 150:99.0 151:286.0 153:24.0 158:12.0 159:29.0 163:56.0 171:746.0 172:65.0 173:152.0 174:39.0 175:1710.0 176:253.0 177:569.0 178:101.0 185:29.0 189:1905.0 190:1476.0 191:1353.0 192:105.0 193:115.0 203:199.0 204:80.0 205:117.0 206:14.0 207:77.0 217:657.0 219:91.0 220:35.0 221:361.0 222:30.0 226:29.0 233:2954.0 234:575.0 235:253.0 236:55.0 245:1680.0 246:276.0 247:169.0 251:18.0 259:16.0 260:68.0 263:317.0 264:135.0 265:542.0 266:32.0 267:81.0 268:33.0 274:13.0 286:17.0 291:28.0 305:75.0 306:146.0 307:460.0 308:93.0 309:61.0 312:12.0 319:144.0 320:48.0 321:21.0 324:26.0 335:201.0 336:131.0 337:48.0 342:19.0 344:33.0 348:21.0 352:19.0 353:20.0 355:17.0 366:24.0 368:29.0 369:15.0 371:25.0 377:16.0 380:20.0 395:9.0 411:23.0 413:12.0 415:19.0 416:19.0 423:31.0 427:13.0 443:17.0 447:16.0 454:16.0 455:15.0 456:33.0 464:16.0 466:14.0 473:12.0 474:15.0 499:28.0	525	C00711	BJEPYKJPYRNKOW-UHFFFAOYSA-N
lyxose	541086	217	85112	85:155.0 87:455.0 88:330.0 89:5647.0 90:390.0 94:48.0 96:79.0 99:377.0 100:2717.0 101:1492.0 102:600.0 103:35832.0 104:3052.0 105:1929.0 106:120.0 107:53.0 109:17.0 110:80.0 111:85.0 112:138.0 113:332.0 114:254.0 115:274.0 116:415.0 117:4160.0 118:270.0 119:534.0 121:96.0 126:187.0 127:203.0 128:129.0 129:3451.0 130:540.0 131:1760.0 133:4326.0 134:544.0 135:414.0 138:29.0 139:23.0 142:121.0 143:604.0 144:104.0 145:265.0 147:11644.0 148:1756.0 149:1176.0 150:87.0 151:52.0 156:52.0 157:285.0 158:127.0 159:146.0 160:2057.0 161:643.0 163:462.0 164:37.0 168:76.0 169:18.0 170:49.0 172:127.0 173:143.0 174:252.0 175:328.0 177:107.0 178:40.0 180:19.0 182:10.0 184:92.0 185:19.0 187:38.0 188:27.0 189:3312.0 190:546.0 191:972.0 197:13.0 198:41.0 200:81.0 201:64.0 202:13.0 203:105.0 204:825.0 205:1247.0 206:291.0 207:180.0 209:21.0 211:40.0 212:29.0 214:84.0 215:32.0 216:70.0 217:13018.0 218:2358.0 219:1336.0 221:178.0 225:22.0 227:35.0 229:54.0 230:64.0 231:147.0 232:101.0 233:691.0 234:215.0 235:110.0 236:35.0 237:35.0 238:26.0 240:36.0 243:43.0 244:23.0 248:66.0 249:43.0 250:47.0 251:18.0 252:22.0 256:40.0 258:21.0 262:190.0 263:16.0 264:31.0 274:38.0 277:628.0 278:197.0 279:156.0 280:60.0 281:33.0 282:13.0 287:25.0 289:19.0 291:16.0 292:48.0 293:37.0 301:26.0 302:18.0 305:37.0 306:30.0 307:3419.0 308:869.0 309:420.0 310:70.0 312:20.0 317:15.0 320:20.0 324:25.0 328:36.0 329:44.0 337:16.0 338:16.0 343:14.0 344:12.0 345:20.0 347:18.0 348:23.0 354:22.0 356:22.0 368:21.0 373:27.0 374:19.0 375:14.0 376:16.0 377:26.0 380:28.0 381:21.0 385:21.0 386:38.0 387:27.0 388:13.0 389:26.0 390:12.0 393:15.0 396:34.0 402:19.0 404:13.0 407:23.0 408:20.0 419:29.0 421:14.0 424:31.0 425:14.0 428:31.0 433:19.0 438:19.0 439:25.0 450:16.0 452:25.0 467:33.0 469:13.0 471:30.0 487:14.0 489:45.0 492:13.0 493:22.0 498:16.0 500:21.0	439240	C00476	SRBFZHDQGSBBOR-AGQMPKSLSA-N
lyxitol	573587	217	233	85:649.0 86:59.0 87:142.0 88:75.0 89:607.0 95:25.0 97:25.0 99:247.0 100:57.0 101:550.0 102:92.0 103:6136.0 104:480.0 105:198.0 106:44.0 111:98.0 112:73.0 113:193.0 114:48.0 115:140.0 116:225.0 117:3144.0 118:289.0 119:258.0 120:15.0 127:102.0 129:2235.0 130:260.0 131:777.0 133:1341.0 134:87.0 135:42.0 141:89.0 143:195.0 144:16.0 145:61.0 147:6082.0 148:964.0 149:538.0 150:39.0 151:43.0 157:231.0 158:21.0 160:137.0 177:54.0 189:540.0 190:85.0 191:309.0 203:174.0 204:488.0 205:1376.0 206:216.0 207:96.0 217:3703.0 218:809.0 219:291.0 220:32.0 221:109.0 225:17.0 226:17.0 231:27.0 233:18.0 243:85.0 244:50.0 258:24.0 261:22.0 265:13.0 267:18.0 277:132.0 278:58.0 279:41.0 280:13.0 287:16.0 289:17.0 306:27.0 307:408.0 308:138.0 309:59.0 319:290.0 320:103.0 321:74.0 358:14.0 372:24.0	439255	C00532	HEBKCHPVOIAQTA-IMJSIDKUSA-N
lysine	663483	156	12	85:2755.0 86:29130.0 87:3786.0 88:12077.0 89:1291.0 90:709.0 92:136.0 93:103.0 94:668.0 95:313.0 96:506.0 97:609.0 98:2819.0 99:1955.0 100:31497.0 101:4429.0 102:7671.0 103:3645.0 104:565.0 105:379.0 106:83.0 107:97.0 108:128.0 109:134.0 110:753.0 111:416.0 112:6522.0 113:2018.0 114:7116.0 115:10574.0 116:3465.0 117:4929.0 118:1028.0 119:900.0 120:191.0 121:127.0 123:145.0 124:606.0 125:212.0 126:2585.0 127:890.0 128:26290.0 129:4466.0 130:10847.0 131:6738.0 132:4508.0 133:6149.0 134:1147.0 135:446.0 136:164.0 137:87.0 138:490.0 139:364.0 140:4779.0 141:959.0 142:2987.0 143:733.0 144:945.0 145:366.0 146:4631.0 147:19359.0 148:3405.0 149:2181.0 150:370.0 151:803.0 152:303.0 153:342.0 154:12756.0 155:4130.0 156:76791.0 157:11196.0 158:4511.0 159:694.0 160:1657.0 161:389.0 162:279.0 163:194.0 164:207.0 165:79.0 166:971.0 167:543.0 168:665.0 169:235.0 170:669.0 171:213.0 172:2443.0 173:538.0 174:56553.0 175:9869.0 176:4416.0 177:481.0 178:80.0 179:20.0 180:41.0 181:86.0 182:316.0 183:184.0 184:486.0 185:201.0 186:1848.0 187:494.0 188:654.0 189:497.0 190:228.0 191:1071.0 192:171.0 193:95.0 196:57.0 198:177.0 199:144.0 200:4730.0 201:916.0 202:1665.0 203:494.0 204:290.0 205:118.0 206:87.0 207:45.0 212:365.0 213:404.0 214:1612.0 215:693.0 216:761.0 217:481.0 218:2436.0 219:842.0 220:589.0 221:357.0 222:91.0 223:85.0 224:57.0 225:87.0 226:147.0 227:253.0 228:3361.0 229:965.0 230:9677.0 231:2065.0 232:926.0 233:166.0 234:84.0 235:45.0 236:25.0 237:33.0 238:339.0 239:231.0 240:411.0 241:153.0 242:132.0 243:169.0 244:261.0 245:108.0 246:149.0 247:62.0 248:108.0 249:44.0 250:50.0 252:44.0 253:45.0 254:1013.0 255:485.0 256:307.0 257:183.0 258:311.0 259:140.0 260:184.0 261:68.0 262:81.0 266:91.0 267:49.0 269:68.0 271:69.0 272:363.0 273:584.0 274:308.0 275:95.0 276:49.0 285:15.0 286:23.0 288:52.0 289:58.0 291:32.0 292:18.0 295:17.0 299:46.0 300:27.0 301:76.0 302:142.0 303:70.0 304:99.0 305:35.0 314:22.0 315:52.0 316:163.0 317:9077.0 318:3043.0 319:1317.0 320:285.0 321:73.0 322:19.0 326:18.0 327:34.0 328:63.0 329:762.0 330:344.0 331:155.0 332:56.0 334:20.0 335:20.0 337:28.0 338:20.0 343:19.0 346:16.0 347:42.0 349:20.0 351:18.0 352:15.0 353:17.0 354:22.0 356:91.0 358:26.0 361:25.0 362:33.0 363:32.0 365:20.0 366:23.0 367:29.0 368:14.0 369:34.0 371:31.0 372:23.0 373:22.0 374:31.0 376:27.0 377:24.0 382:23.0 384:22.0 385:22.0 391:133.0 392:93.0 393:29.0 395:17.0 397:25.0 398:16.0 401:21.0 406:23.0 408:14.0 409:19.0 416:16.0 417:14.0 418:40.0 419:156.0 420:97.0 422:18.0 423:30.0 424:15.0 425:15.0 427:23.0 432:30.0 433:63.0 434:524.0 435:309.0 436:172.0 437:60.0 438:30.0 441:28.0 443:12.0 446:23.0 447:26.0 449:14.0 450:20.0 451:22.0 452:31.0 455:19.0 457:30.0 458:22.0 459:18.0 461:20.0 463:15.0 464:21.0 465:13.0 467:39.0 468:12.0 469:30.0 473:16.0 476:20.0 482:14.0 484:28.0 485:18.0 491:18.0 493:21.0 494:13.0	5962	C00047	KDXKERNSBIXSRK-YFKPBYRVSA-N
linoleic acid	777414	150	165	85:1534.0 86:470.0 87:386.0 88:244.0 89:1256.0 90:176.0 91:6885.0 92:1525.0 93:8654.0 94:6153.0 95:14372.0 96:7918.0 97:3896.0 98:518.0 99:829.0 100:115.0 101:441.0 102:166.0 103:421.0 104:436.0 105:2615.0 106:995.0 107:4482.0 108:3591.0 109:5935.0 110:3865.0 111:1556.0 112:178.0 113:194.0 115:385.0 116:1903.0 117:9875.0 118:1041.0 119:1844.0 120:836.0 121:4850.0 122:2280.0 123:2389.0 124:1664.0 125:673.0 126:42.0 127:232.0 128:199.0 129:13385.0 130:1387.0 131:4194.0 132:1042.0 133:1290.0 134:413.0 135:4167.0 136:2766.0 137:1121.0 138:862.0 139:465.0 140:86.0 141:177.0 142:150.0 143:1084.0 144:165.0 145:1654.0 146:352.0 147:623.0 148:351.0 149:2323.0 150:3479.0 151:868.0 152:405.0 153:252.0 155:283.0 156:152.0 157:540.0 158:129.0 159:621.0 160:135.0 161:262.0 162:59.0 163:1049.0 164:1507.0 165:445.0 166:242.0 167:200.0 168:67.0 169:258.0 170:152.0 171:422.0 172:159.0 173:692.0 174:134.0 175:42.0 176:40.0 177:531.0 178:1897.0 179:358.0 180:74.0 181:164.0 183:292.0 184:118.0 185:304.0 186:110.0 187:539.0 188:97.0 189:23.0 190:39.0 191:266.0 192:184.0 193:88.0 195:45.0 196:38.0 197:91.0 198:69.0 199:336.0 201:311.0 202:78.0 203:20.0 205:146.0 206:99.0 207:54.0 208:60.0 209:75.0 211:64.0 213:134.0 214:34.0 215:218.0 216:58.0 218:48.0 219:22.0 220:632.0 221:168.0 224:25.0 225:53.0 226:39.0 227:123.0 228:25.0 229:121.0 230:15.0 233:58.0 234:246.0 235:67.0 239:71.0 241:83.0 242:26.0 243:69.0 244:45.0 245:41.0 246:28.0 253:62.0 254:43.0 255:28.0 257:28.0 260:16.0 261:77.0 262:1657.0 263:366.0 270:13.0 271:26.0 274:35.0 282:34.0 283:24.0 289:15.0 290:62.0 312:28.0 319:22.0 336:90.0 337:1947.0 338:619.0 352:40.0 353:20.0 354:22.0 363:15.0 364:30.0 373:14.0 378:18.0 382:21.0 389:13.0 395:24.0 398:12.0 406:19.0 412:19.0 421:15.0 426:17.0 429:23.0 430:20.0 432:13.0 439:21.0 440:17.0 442:16.0 448:30.0 450:22.0 466:20.0 471:18.0 472:28.0 477:16.0 482:14.0 496:14.0	5280450	C01595	OYHQOLUKZRVURQ-HZJYTTRNSA-N
leucine	345575	158	171969	85:8915.0 86:14095.0 88:2455.0 90:1111.0 93:642.0 97:1620.0 98:7124.0 102:23926.0 104:1872.0 105:3635.0 109:648.0 116:3986.0 118:1334.0 128:2559.0 130:14542.0 131:10432.0 132:10158.0 134:3850.0 135:3656.0 139:666.0 140:440.0 142:1591.0 143:744.0 146:11630.0 150:757.0 152:225.0 154:242.0 156:1416.0 158:99428.0 159:13259.0 160:4156.0 161:473.0 162:359.0 164:227.0 167:916.0 168:223.0 170:1529.0 183:713.0 185:152.0 188:1140.0 189:46589.0 192:1122.0 210:252.0 213:918.0 214:126.0 218:1526.0 219:557.0 220:83.0 223:170.0 231:188.0 232:3368.0 233:882.0 234:385.0 243:49.0 256:82.0 260:889.0 261:170.0 266:158.0 268:231.0 270:166.0 278:56.0 282:221.0 283:1763.0 284:633.0 285:423.0 286:143.0 288:80.0 293:66.0 300:10135.0 301:6944.0 302:1312.0 303:1107.0 304:124.0 334:34.0 344:47.0 412:49.0 413:40.0 418:33.0 426:20.0 434:61.0 450:19.0 467:32.0	6106	C00123	ROHFNLRQFUQHCH-YFKPBYRVSA-N
lauric acid	547840	117	14728	85:5.0 87:18.0 89:6.0 91:3.0 94:1.0 95:12.0 101:38.0 102:28.0 103:339.0 104:1.0 107:71.0 108:1.0 109:6.0 110:24.0 115:234.0 116:17.0 117:2401.0 118:181.0 119:65.0 121:8.0 126:8.0 129:81.0 130:39.0 131:119.0 132:48.0 133:106.0 134:24.0 137:3.0 140:2.0 143:12.0 144:1.0 145:14.0 146:2.0 147:682.0 148:116.0 149:70.0 153:2.0 155:94.0 156:1.0 157:35.0 168:1.0 171:1.0 183:1.0 184:11.0 185:1.0 187:3.0 190:18.0 192:4.0 194:1.0 199:9.0 200:2.0 203:6.0 211:3.0 213:3.0 221:38.0 224:1.0 227:10.0 229:5.0 231:43.0 232:1.0 241:4.0 242:9.0 243:3.0 245:94.0 246:136.0 247:22.0 256:2.0 257:51.0 261:2.0 263:2.0 273:8.0 275:1.0 278:6.0 282:4.0 283:1.0 291:2.0 293:1.0 298:1.0 305:87.0 306:10.0 312:2.0 315:6.0 317:4.0 318:5.0 319:3.0 327:6.0 329:2.0 330:2.0 332:1.0 335:8.0 336:36.0 338:3.0 339:1.0 340:1.0 342:3.0 345:1.0 347:29.0 348:18.0 356:4.0 357:3.0 360:3.0 363:3.0 369:6.0 383:4.0 394:1.0 406:3.0 407:8.0 408:62.0 409:22.0 410:8.0 412:3.0 416:3.0 418:1.0 419:2.0 441:1.0 445:7.0 447:3.0 455:4.0 459:2.0 466:1.0 467:1.0 487:1.0 488:2.0 489:1.0 495:3.0	3893	C02679	POULHZVOKOAJMA-UHFFFAOYSA-N
lactic acid	217657	191	80	85:8684.0 86:6573.0 87:72227.0 88:111565.0 89:22391.0 90:1554.0 91:2622.0 92:778.0 93:502.0 94:4760.0 95:1164.0 96:739.0 97:892.0 98:246.0 99:4891.0 100:2372.0 101:61750.0 102:48891.0 103:46949.0 104:6822.0 105:17397.0 106:1817.0 107:2274.0 108:297.0 109:91.0 111:450.0 113:4576.0 114:1039.0 115:35415.0 116:15880.0 117:1091636.0 118:122979.0 119:56962.0 120:3499.0 121:613.0 126:206.0 127:1515.0 128:232.0 129:21595.0 130:2560.0 131:73022.0 132:12571.0 133:150112.0 134:23790.0 135:12422.0 136:1035.0 137:319.0 141:59.0 143:703.0 144:379.0 145:1599.0 146:1603.0 147:1233845.0 148:206049.0 149:109315.0 150:10259.0 151:1388.0 159:535.0 161:458.0 162:131.0 163:508.0 164:179.0 167:62.0 170:79.0 171:131.0 172:124.0 173:211.0 175:8086.0 176:1623.0 177:440.0 180:153.0 181:108.0 182:125.0 183:84.0 184:1130.0 185:407.0 186:223.0 187:68.0 188:179.0 189:308.0 190:122494.0 191:195244.0 192:43519.0 193:16179.0 194:1913.0 195:299.0 196:58.0 203:6144.0 204:1185.0 205:467.0 206:152.0 207:160.0 208:134.0 209:142.0 211:171.0 212:129.0 214:35.0 217:659.0 218:304.0 219:43925.0 220:8054.0 221:3693.0 222:384.0 223:113.0 227:50.0 231:26.0 233:188.0 239:54.0 240:82.0 241:90.0 243:54.0 245:37.0 246:66.0 247:151.0 248:86.0 251:57.0 252:72.0 255:78.0 258:43.0 259:64.0 260:10.0 261:69.0 263:74.0 265:105.0 266:36.0 267:120.0 268:79.0 269:53.0 270:54.0 272:51.0 274:55.0 276:12.0 278:89.0 280:107.0 281:146.0 282:99.0 283:61.0 284:76.0 285:69.0 287:47.0 290:58.0 291:70.0 292:65.0 293:81.0 295:71.0 299:107.0 300:77.0 305:70.0 307:98.0 309:67.0 312:50.0 313:86.0 314:73.0 315:86.0 317:80.0 318:45.0 319:86.0 321:31.0 322:58.0 323:91.0 324:88.0 325:90.0 326:67.0 327:87.0 329:88.0 334:40.0 335:60.0 337:75.0 338:77.0 342:93.0 343:72.0 345:69.0 346:101.0 347:63.0 348:101.0 349:62.0 350:96.0 352:95.0 353:57.0 356:62.0 357:42.0 362:89.0 363:60.0 364:36.0 365:78.0 366:76.0 367:64.0 368:45.0 371:46.0 372:84.0 373:71.0 375:56.0 376:94.0 380:41.0 382:65.0 383:40.0 384:63.0 385:74.0 387:90.0 388:11.0 389:71.0 390:27.0 392:37.0 393:38.0 394:9.0 395:62.0 396:80.0 398:44.0 400:22.0 402:42.0 403:66.0 405:84.0 407:69.0 408:46.0 409:72.0 411:61.0 412:42.0 413:8.0 414:27.0 416:57.0 417:72.0 418:61.0 419:57.0 420:71.0 421:83.0 425:77.0 426:36.0 427:72.0 428:67.0 431:69.0 433:99.0 434:90.0 435:22.0 436:72.0 439:58.0 440:47.0 442:55.0 444:77.0 447:79.0 449:57.0 451:58.0 452:82.0 453:65.0 454:26.0 456:80.0 457:46.0 458:58.0 459:89.0 460:46.0 463:78.0 466:51.0 467:57.0 469:65.0 470:40.0 472:49.0 473:25.0 474:70.0 476:64.0 477:13.0 478:94.0 480:69.0 481:62.0 482:64.0 483:42.0 485:69.0 486:83.0 490:47.0 491:78.0 493:76.0 494:26.0 495:85.0 496:86.0 500:27.0	612	C01432	JVTAAEKCZFNVCJ-UHFFFAOYSA-N
lactamide	265698	232	415	85:1749.0 87:1762.0 89:31131.0 90:2897.0 91:1945.0 92:184.0 94:441.0 95:287.0 97:1518.0 98:396.0 99:628.0 100:51033.0 101:14200.0 102:5426.0 105:918.0 106:175.0 107:253.0 109:199.0 111:174.0 114:3184.0 115:2023.0 116:1645.0 117:30102.0 118:3480.0 119:2258.0 120:148.0 121:163.0 123:194.0 124:623.0 125:101.0 126:730.0 128:628.0 129:423.0 130:2586.0 136:194.0 137:92.0 140:32.0 141:54.0 144:2161.0 145:390.0 147:8890.0 151:572.0 153:61.0 156:15.0 158:1103.0 159:213.0 163:1095.0 164:72.0 165:186.0 168:31.0 169:199.0 170:80.0 172:93.0 173:190.0 175:251.0 177:106.0 178:68.0 179:177.0 181:82.0 183:37.0 186:119.0 188:1259.0 189:361.0 190:3313.0 191:2908.0 192:787.0 193:560.0 194:110.0 195:43.0 200:170.0 201:75.0 202:64.0 203:104.0 204:571.0 208:38.0 209:23.0 210:24.0 215:30.0 216:219.0 217:385.0 218:117.0 219:107.0 228:31.0 230:47.0 231:38.0 232:9768.0 233:1998.0 234:820.0 244:20.0 248:4919.0 249:1028.0 250:480.0 251:341.0 252:90.0 258:53.0 263:449.0 264:84.0 267:1470.0 268:359.0 269:224.0 271:36.0 273:23.0 303:21.0 311:32.0 312:16.0 324:25.0 330:32.0 351:26.0 355:236.0 357:150.0 376:17.0 381:15.0 405:30.0 409:32.0 427:21.0 442:26.0 447:17.0 448:19.0 450:32.0 453:19.0 456:18.0 458:13.0 468:19.0 475:26.0 477:55.0 479:26.0 481:21.0 483:41.0 496:15.0 499:16.0	94220		SXQFCVDSOLSHOQ-UHFFFAOYSA-N
isothreonic acid	489385	292	1679	85:304.0 86:391.0 88:631.0 89:4158.0 90:414.0 91:179.0 92:233.0 93:215.0 94:45.0 96:145.0 97:116.0 98:15.0 99:816.0 100:110.0 101:2762.0 102:21122.0 103:20966.0 104:2634.0 105:1408.0 106:64.0 107:560.0 108:290.0 109:71.0 110:395.0 111:105.0 113:1032.0 114:253.0 115:1508.0 116:877.0 117:33848.0 118:3267.0 119:2907.0 120:140.0 121:96.0 122:8.0 124:18.0 125:13.0 127:531.0 128:50.0 129:6995.0 130:17816.0 131:9728.0 132:2127.0 133:13693.0 134:2261.0 135:1252.0 136:37.0 137:70.0 141:279.0 143:5323.0 144:512.0 145:511.0 146:508.0 147:89541.0 148:14484.0 149:8621.0 150:1069.0 151:554.0 152:43.0 153:93.0 154:4.0 155:7.0 157:903.0 159:246.0 161:501.0 162:71.0 163:1006.0 164:236.0 165:241.0 166:13.0 167:3.0 168:40.0 169:26.0 170:89.0 172:176.0 173:230.0 175:799.0 176:118.0 177:3522.0 178:628.0 179:286.0 180:26.0 181:74.0 185:128.0 186:51.0 187:91.0 188:52.0 189:4147.0 190:923.0 191:1643.0 192:325.0 193:329.0 194:77.0 195:56.0 199:88.0 200:80.0 201:125.0 202:1.0 203:1318.0 204:2518.0 205:17229.0 206:3365.0 207:2844.0 208:477.0 209:217.0 210:57.0 211:49.0 212:26.0 213:1.0 215:166.0 216:68.0 217:14540.0 218:2990.0 219:1780.0 220:18784.0 221:7856.0 222:2654.0 223:859.0 224:149.0 225:56.0 226:73.0 229:1.0 230:18.0 231:282.0 232:47.0 233:93.0 234:31.0 235:42.0 237:190.0 238:29.0 239:10.0 243:2.0 244:29.0 245:1906.0 246:476.0 247:394.0 248:48.0 249:40.0 251:6.0 252:11.0 253:11.0 255:6.0 257:1.0 262:17.0 263:57.0 265:42.0 267:123.0 268:27.0 270:12.0 276:37.0 277:610.0 278:168.0 279:84.0 281:28.0 283:114.0 290:42.0 291:2248.0 292:22023.0 293:6532.0 294:3129.0 295:766.0 296:201.0 297:48.0 300:12.0 305:306.0 306:53.0 307:114.0 309:3.0 312:27.0 313:2.0 319:1701.0 320:478.0 321:327.0 322:69.0 323:68.0 325:132.0 328:1.0 334:26.0 339:20.0 341:97.0 342:22.0 343:12.0 347:2.0 349:1.0 351:1.0 354:22.0 355:72.0 356:1.0 361:7.0 364:30.0 370:1.0 371:73.0 372:66.0 373:46.0 379:358.0 380:187.0 381:71.0 382:9.0 390:2.0 400:4.0 408:17.0 409:469.0 410:241.0 411:68.0 412:15.0 418:19.0 419:1.0 427:17.0 431:24.0 448:47.0 450:22.0 467:17.0 468:1.0 472:23.0 475:13.0 480:2.0 492:6.0	151152	C00639	JPIJQSOTBSSVTP-GBXIJSLDSA-N
isoleucine	359251	158	15	85:1549.0 86:3001.0 87:645.0 88:285.0 89:271.0 90:580.0 91:64.0 92:52.0 95:58.0 96:323.0 97:189.0 98:829.0 99:977.0 100:9875.0 101:1414.0 102:3456.0 103:1535.0 104:311.0 105:134.0 111:127.0 112:440.0 113:373.0 114:1505.0 115:765.0 116:651.0 118:274.0 119:292.0 121:53.0 123:27.0 126:183.0 128:1693.0 129:920.0 130:964.0 131:1559.0 132:2068.0 133:2024.0 135:106.0 142:989.0 143:511.0 144:398.0 145:30.0 146:574.0 147:8578.0 148:1508.0 149:662.0 156:373.0 157:197.0 158:52381.0 159:6934.0 160:2388.0 161:185.0 163:238.0 164:66.0 170:687.0 172:61.0 173:85.0 176:60.0 177:63.0 203:328.0 216:73.0 218:7253.0 219:1298.0 220:481.0 221:49.0 230:56.0 232:1531.0 233:402.0 234:118.0 236:15.0 241:39.0 246:59.0 260:235.0 261:90.0 262:28.0 280:11.0 304:35.0 313:31.0 333:17.0 341:27.0 382:28.0 396:22.0 398:26.0 405:17.0 421:16.0 458:22.0 468:21.0	6306	C00407	AGPKZVBTJJNPAG-WHFBIAKZSA-N
isohexonic acid	698302	333	100866	85:4516.0 86:1527.0 87:7244.0 88:3762.0 89:20346.0 90:1668.0 91:1161.0 92:385.0 93:296.0 94:327.0 95:832.0 96:443.0 97:3951.0 98:678.0 99:5414.0 100:1202.0 101:19281.0 102:19463.0 103:145699.0 104:14299.0 105:7979.0 106:535.0 107:1368.0 108:238.0 109:357.0 110:174.0 111:2060.0 112:443.0 113:4047.0 114:728.0 115:6155.0 116:5400.0 117:71550.0 118:7479.0 119:7784.0 120:708.0 121:457.0 122:71.0 123:259.0 124:139.0 125:757.0 126:430.0 127:2683.0 128:684.0 129:52214.0 130:14079.0 131:28017.0 132:4539.0 133:52707.0 134:6969.0 135:4442.0 136:377.0 137:346.0 138:125.0 139:271.0 140:260.0 141:1695.0 142:1224.0 143:32451.0 144:3975.0 145:3735.0 146:863.0 147:302515.0 148:46818.0 149:31672.0 150:3062.0 151:1525.0 152:206.0 153:1863.0 154:434.0 155:1006.0 156:587.0 157:22594.0 158:2634.0 159:2454.0 160:362.0 161:1900.0 162:418.0 163:2712.0 164:457.0 165:327.0 166:113.0 167:150.0 168:119.0 169:5145.0 170:908.0 171:5586.0 172:759.0 173:1532.0 174:375.0 175:4617.0 176:853.0 177:2120.0 178:399.0 179:310.0 180:151.0 181:215.0 182:136.0 183:338.0 184:206.0 185:555.0 186:204.0 187:564.0 188:221.0 189:35656.0 190:9154.0 191:17814.0 192:2971.0 193:1738.0 194:299.0 195:122.0 196:119.0 197:2601.0 198:397.0 199:356.0 200:149.0 201:1292.0 202:588.0 203:2636.0 204:27189.0 205:62463.0 206:13493.0 207:10555.0 208:1621.0 209:782.0 210:195.0 211:140.0 212:65.0 213:254.0 214:217.0 215:1288.0 216:592.0 217:77350.0 218:16976.0 219:13477.0 220:4181.0 221:13929.0 222:3071.0 223:1629.0 224:365.0 225:243.0 226:108.0 227:822.0 228:251.0 229:7050.0 230:1931.0 231:3220.0 232:1037.0 233:636.0 234:181.0 235:218.0 236:180.0 237:145.0 238:181.0 239:101.0 240:134.0 241:960.0 242:356.0 243:1933.0 244:806.0 245:4473.0 246:1083.0 247:1020.0 248:298.0 249:246.0 250:109.0 251:176.0 252:70.0 253:133.0 254:104.0 255:170.0 256:85.0 257:713.0 258:232.0 259:933.0 260:282.0 261:281.0 262:104.0 263:504.0 264:254.0 265:917.0 266:344.0 267:231.0 268:76.0 269:1304.0 270:386.0 271:745.0 272:244.0 273:317.0 274:40.0 275:82.0 276:175.0 277:10637.0 278:3741.0 279:1964.0 280:526.0 281:221.0 282:24.0 283:81.0 284:43.0 285:116.0 286:61.0 287:165.0 288:117.0 289:226.0 290:171.0 291:5313.0 292:43850.0 293:14631.0 294:6640.0 295:1458.0 296:362.0 297:73.0 298:23.0 299:75.0 300:36.0 301:151.0 303:355.0 304:839.0 305:27544.0 306:10022.0 307:9312.0 308:2495.0 309:988.0 310:155.0 311:87.0 312:57.0 313:39.0 314:89.0 315:995.0 316:460.0 317:797.0 318:1072.0 319:27789.0 320:9253.0 321:5902.0 322:1471.0 323:485.0 324:120.0 325:103.0 326:61.0 329:65.0 330:181.0 331:2892.0 332:2166.0 333:39868.0 334:14092.0 335:6491.0 336:1490.0 337:282.0 338:139.0 339:62.0 340:62.0 342:56.0 343:613.0 344:347.0 345:2653.0 346:879.0 347:640.0 348:245.0 349:67.0 351:178.0 352:75.0 354:78.0 355:44.0 356:39.0 357:78.0 358:367.0 359:7197.0 360:2732.0 361:1246.0 362:338.0 363:114.0 365:25.0 366:98.0 367:193.0 368:110.0 370:46.0 375:39.0 378:108.0 379:689.0 380:436.0 381:115.0 382:91.0 384:67.0 389:335.0 390:277.0 391:173.0 392:194.0 393:732.0 394:692.0 395:415.0 396:167.0 397:115.0 398:24.0 399:64.0 403:61.0 404:106.0 405:873.0 406:875.0 407:860.0 408:384.0 409:233.0 410:52.0 411:83.0 412:39.0 413:39.0 415:42.0 417:42.0 419:109.0 421:206.0 422:364.0 423:2672.0 424:1437.0 425:733.0 426:231.0 432:442.0 433:4846.0 434:2906.0 435:3989.0 436:1877.0 437:861.0 438:314.0 439:130.0 441:28.0 442:33.0 443:20.0 447:126.0 448:176.0 449:183.0 450:81.0 451:44.0 452:68.0 457:45.0 458:35.0 459:46.0 462:39.0 463:34.0 465:38.0 466:39.0 467:102.0 468:43.0 469:76.0 471:26.0 473:60.0 474:50.0 478:39.0 481:30.0 482:49.0 483:20.0 484:33.0 485:44.0 486:31.0 491:37.0 493:103.0 494:135.0 495:114.0 496:71.0 497:41.0 498:44.0	604		RGHNJXZEOKUKBD-UHFFFAOYSA-N
isocitric acid	617338	245	32122	85:2447.0 86:626.0 87:1258.0 88:847.0 89:1234.0 90:260.0 91:1069.0 92:228.0 93:230.0 94:47.0 95:3308.0 97:857.0 98:490.0 99:1992.0 100:157.0 101:1347.0 102:1246.0 103:1778.0 104:706.0 105:2996.0 106:205.0 107:136.0 108:170.0 109:137.0 110:130.0 111:512.0 112:175.0 113:5118.0 114:643.0 115:1659.0 116:2844.0 117:4523.0 118:958.0 119:1389.0 120:194.0 121:151.0 122:61.0 123:48.0 124:33.0 125:32.0 126:207.0 127:455.0 128:1061.0 129:8781.0 130:1499.0 131:5965.0 132:1274.0 133:13764.0 134:2004.0 135:1730.0 136:140.0 137:178.0 138:112.0 139:1319.0 140:225.0 141:1013.0 142:474.0 143:7404.0 144:997.0 145:826.0 146:288.0 147:82302.0 148:12684.0 149:11040.0 150:1911.0 151:1030.0 152:1.0 153:99.0 155:587.0 156:717.0 157:4605.0 158:496.0 159:442.0 161:749.0 162:465.0 163:469.0 164:98.0 165:92.0 167:46.0 168:24.0 169:687.0 170:327.0 171:1074.0 172:329.0 173:420.0 174:238.0 175:270.0 176:200.0 177:1600.0 178:329.0 179:144.0 180:66.0 182:91.0 183:754.0 184:748.0 185:1037.0 186:488.0 187:474.0 188:22.0 189:980.0 190:595.0 191:3442.0 192:815.0 193:527.0 194:83.0 196:126.0 197:17.0 198:130.0 199:100.0 200:58.0 201:500.0 202:198.0 203:1270.0 204:3303.0 205:1157.0 206:864.0 207:1098.0 208:403.0 209:135.0 210:91.0 211:5676.0 212:1726.0 213:2294.0 214:425.0 215:778.0 216:346.0 217:2705.0 218:630.0 219:755.0 220:109.0 221:3263.0 222:1081.0 223:560.0 224:295.0 225:25.0 226:65.0 227:75.0 228:20.0 229:769.0 230:481.0 231:768.0 232:568.0 233:440.0 234:44.0 237:74.0 238:13.0 239:14.0 240:45.0 241:11.0 243:330.0 244:261.0 245:19651.0 246:5118.0 247:2148.0 248:411.0 249:117.0 250:50.0 251:12.0 253:49.0 254:12.0 255:42.0 257:1685.0 258:865.0 259:1198.0 260:471.0 261:428.0 262:131.0 263:72.0 264:9.0 265:318.0 266:112.0 267:16.0 268:7.0 270:13.0 271:16.0 272:1087.0 274:6395.0 275:3019.0 276:877.0 277:112.0 278:80.0 279:25.0 280:37.0 281:8.0 282:15.0 285:2058.0 286:644.0 287:774.0 288:95.0 289:113.0 291:261.0 292:124.0 293:144.0 299:22.0 301:295.0 302:148.0 303:1170.0 304:495.0 305:1141.0 306:739.0 307:449.0 308:235.0 309:133.0 314:3.0 316:11.0 317:41.0 318:551.0 319:6962.0 320:2893.0 321:1502.0 322:327.0 323:162.0 324:109.0 325:19.0 326:27.0 327:10.0 328:16.0 330:17.0 331:230.0 332:170.0 333:341.0 334:385.0 335:255.0 336:114.0 337:27.0 340:55.0 341:39.0 344:8.0 346:375.0 347:4639.0 348:2088.0 349:1294.0 350:258.0 351:30.0 352:37.0 353:35.0 354:5.0 356:70.0 357:35.0 361:20.0 362:599.0 363:2499.0 364:1410.0 365:840.0 366:240.0 367:22.0 370:7.0 371:36.0 372:4.0 373:80.0 374:764.0 375:4411.0 376:2590.0 377:1167.0 378:300.0 381:11.0 382:10.0 383:13.0 384:13.0 385:7.0 387:64.0 389:62.0 390:587.0 391:222.0 392:60.0 394:31.0 397:4.0 398:30.0 399:18.0 400:37.0 401:51.0 403:21.0 404:11.0 406:35.0 407:1.0 418:20.0 419:43.0 420:7.0 425:15.0 430:15.0 431:16.0 432:31.0 433:2.0 435:28.0 436:25.0 437:46.0 448:5.0 453:3.0 454:15.0 464:201.0 465:1345.0 466:1028.0 467:720.0 468:236.0 469:104.0 473:14.0 474:8.0 480:45.0 481:15.0 482:11.0 490:15.0	5318532	C00451	ODBLHEXUDAPZAU-ZAFYKAAXSA-N
inosine	897184	230	1728	85:163.0 86:64.0 97:4.0 99:41.0 101:305.0 103:1289.0 106:14.0 111:59.0 113:48.0 115:238.0 116:92.0 117:269.0 129:3413.0 130:316.0 131:520.0 134:189.0 142:6.0 143:110.0 144:7.0 145:89.0 147:473.0 153:24.0 157:39.0 163:23.0 166:12.0 169:201.0 171:4.0 174:37.0 189:2.0 193:773.0 194:49.0 195:1.0 201:420.0 202:29.0 203:3.0 204:4.0 207:213.0 209:266.0 215:14.0 216:5.0 217:1674.0 218:322.0 219:156.0 230:1148.0 231:201.0 232:66.0 237:443.0 238:38.0 243:386.0 244:46.0 245:926.0 246:111.0 247:45.0 249:5.0 257:44.0 258:89.0 259:388.0 260:88.0 265:82.0 267:41.0 280:118.0 281:542.0 282:67.0 283:36.0 299:68.0 307:66.0 309:6.0 319:11.0 323:53.0 338:6.0 348:10.0 353:7.0 386:20.0 395:3.0 409:5.0 434:14.0 448:17.0 451:12.0 462:9.0 485:10.0 498:5.0	6021	C00294	UGQMRVRMYYASKQ-KQYNXXCUSA-N
indoxyl sulfate	577333	277	31543	85:106.0 86:115.0 87:397.0 89:367.0 90:218.0 91:314.0 92:133.0 93:435.0 95:66.0 98:81.0 102:189.0 103:726.0 104:409.0 105:728.0 106:257.0 107:328.0 108:72.0 109:26.0 110:29.0 114:22.0 115:197.0 116:67.0 118:213.0 119:1492.0 120:307.0 121:100.0 128:66.0 129:195.0 130:1028.0 131:317.0 132:529.0 133:648.0 134:1668.0 135:299.0 136:94.0 138:1.0 142:21.0 143:214.0 144:213.0 145:375.0 146:681.0 150:37.0 156:65.0 158:243.0 159:64.0 160:354.0 161:126.0 162:1020.0 163:2413.0 164:307.0 165:63.0 169:8.0 170:170.0 171:46.0 172:235.0 173:40.0 174:617.0 175:87.0 176:53.0 177:160.0 178:32.0 179:39.0 184:149.0 186:216.0 187:107.0 188:601.0 189:211.0 190:87.0 193:28.0 195:1.0 200:60.0 202:1265.0 203:406.0 204:847.0 205:1350.0 206:248.0 216:47.0 218:165.0 219:34.0 220:13.0 230:38.0 232:665.0 233:164.0 234:372.0 235:95.0 236:20.0 246:854.0 247:352.0 248:104.0 256:23.0 260:28.0 262:874.0 263:224.0 264:61.0 276:1647.0 277:9099.0 278:2627.0 279:1013.0 280:140.0 281:13.0 294:5.0 338:4.0 353:1.0 383:5.0 395:2.0	10258		BXFFHSIDQOFMLE-UHFFFAOYSA-N
indole-3-lactate	764586	202	724	88:69.0 93:61.0 95:49.0 102:117.0 104:35.0 109:35.0 112:18.0 116:72.0 117:141.0 119:48.0 124:41.0 129:278.0 133:172.0 135:26.0 136:22.0 137:31.0 140:24.0 142:37.0 143:39.0 144:38.0 145:47.0 147:362.0 148:87.0 149:117.0 151:18.0 156:56.0 158:20.0 160:37.0 162:39.0 164:15.0 165:27.0 169:26.0 170:56.0 173:22.0 181:25.0 182:31.0 183:24.0 184:33.0 185:30.0 186:21.0 188:34.0 194:24.0 195:23.0 200:39.0 202:2957.0 203:478.0 204:218.0 214:31.0 217:41.0 220:30.0 242:32.0 252:20.0 260:18.0 272:22.0 300:18.0 301:20.0 303:17.0 311:13.0 325:17.0 334:14.0 341:44.0 344:30.0 345:23.0 346:24.0 349:23.0 352:18.0 355:29.0 356:19.0 360:19.0 366:22.0 367:24.0 369:21.0 371:36.0 372:18.0 373:55.0 376:30.0 377:20.0 379:34.0 405:13.0 406:41.0 407:23.0 417:17.0 421:52.0 423:19.0 425:23.0 438:24.0 445:20.0 455:24.0 462:29.0 464:16.0 466:29.0 468:32.0 472:28.0 475:25.0 491:23.0 498:23.0	92904	C02043	XGILAAMKEQUXLS-UHFFFAOYSA-N
indole-3-acetate	684929	202	69	85:142.0 87:38.0 89:42.0 91:40.0 100:21.0 101:105.0 102:208.0 105:43.0 115:43.0 116:34.0 119:53.0 121:26.0 128:130.0 129:377.0 130:199.0 131:197.0 133:47.0 145:101.0 148:147.0 157:44.0 160:50.0 161:30.0 167:14.0 169:17.0 170:37.0 172:34.0 174:29.0 184:57.0 186:179.0 187:57.0 200:136.0 201:41.0 202:3519.0 203:606.0 204:162.0 217:45.0 226:14.0 228:28.0 276:55.0 319:239.0 320:67.0 321:16.0 330:17.0 331:20.0 335:20.0 356:23.0 376:13.0 475:14.0	802	C00954	SEOVTRFCIGRIMH-UHFFFAOYSA-N
hypoxanthine	619128	265	1663	85:17650.0 86:12163.0 87:3151.0 88:967.0 89:1497.0 90:1362.0 91:1011.0 92:2327.0 93:2705.0 94:2109.0 95:8249.0 96:4731.0 97:4274.0 98:10523.0 99:10631.0 100:18705.0 101:4328.0 102:2856.0 103:1825.0 104:825.0 105:732.0 106:877.0 107:1246.0 108:1010.0 109:1929.0 110:7804.0 111:16720.0 112:8157.0 113:3184.0 114:2386.0 115:2768.0 116:1782.0 117:3672.0 118:1096.0 119:3047.0 120:887.0 121:1152.0 122:1601.0 123:7675.0 124:5924.0 125:27347.0 126:4669.0 127:1631.0 128:4687.0 129:757.0 130:3064.0 131:18005.0 132:5577.0 133:6437.0 134:1529.0 135:1034.0 136:2233.0 137:1880.0 138:8120.0 139:6776.0 140:1825.0 141:1929.0 142:12534.0 143:3438.0 144:1712.0 145:493.0 146:711.0 147:19727.0 148:4999.0 149:2359.0 150:4433.0 151:2592.0 152:7155.0 153:4871.0 154:2331.0 155:1643.0 156:2287.0 157:2149.0 158:22398.0 159:5210.0 160:2267.0 161:502.0 162:394.0 163:1842.0 164:1604.0 165:5114.0 166:21893.0 167:4343.0 168:2152.0 169:1875.0 170:2814.0 171:2433.0 172:25772.0 173:12314.0 174:8155.0 175:2628.0 176:1019.0 177:4304.0 178:1275.0 179:2286.0 180:8006.0 181:23910.0 182:4922.0 183:2543.0 184:916.0 185:769.0 186:465.0 187:209.0 188:189.0 189:326.0 190:187.0 191:7629.0 192:5425.0 193:30133.0 194:5220.0 195:2554.0 196:864.0 197:3961.0 198:1176.0 199:496.0 200:988.0 201:248.0 202:221.0 204:217.0 205:1352.0 206:35628.0 207:20005.0 208:10550.0 209:2627.0 210:1084.0 211:5263.0 212:1486.0 213:820.0 214:538.0 215:156.0 216:489.0 217:174.0 218:225.0 219:297.0 220:262.0 221:828.0 222:4925.0 223:4441.0 224:3263.0 225:1129.0 226:661.0 227:351.0 228:97.0 229:195.0 230:147.0 231:207.0 232:151.0 233:193.0 234:205.0 235:2975.0 236:1563.0 237:1821.0 238:11769.0 239:5264.0 240:1756.0 241:760.0 242:212.0 243:89.0 244:140.0 247:92.0 248:185.0 249:7113.0 250:2098.0 251:1656.0 252:1217.0 253:658.0 254:322.0 255:148.0 256:80.0 257:318.0 258:415.0 259:325.0 260:58.0 261:87.0 262:19.0 263:758.0 264:1686.0 265:252895.0 266:61751.0 267:24493.0 268:4214.0 269:475.0 270:207.0 271:223.0 272:227.0 273:16.0 274:264.0 275:322.0 276:174.0 277:136.0 278:39.0 279:8482.0 280:83394.0 281:21166.0 282:8018.0 283:1374.0 284:256.0 285:53.0 286:24.0 288:20.0 292:8.0 295:2.0 296:6.0 297:44.0 298:3.0 299:123.0 302:23.0 307:16.0 309:19.0 312:47.0 313:19.0 314:10.0 315:37.0 316:36.0 318:3.0 323:6.0 326:15.0 330:75.0 331:14.0 332:11.0 334:6.0 335:10.0 337:1.0 338:11.0 341:13.0 349:23.0 350:3.0 353:2.0 357:26.0 358:20.0 361:14.0 365:12.0 366:8.0 370:30.0 374:5.0 376:44.0 377:17.0 379:9.0 396:3.0 399:1.0 406:24.0 410:1.0 417:1.0 420:111.0 421:43.0 422:7.0 428:1.0 434:1.0 436:10.0 438:6.0 440:1.0 442:12.0 447:6.0 448:10.0 451:7.0 453:4.0 457:16.0 462:11.0 466:2.0 468:29.0 486:17.0 488:2.0 492:4.0 497:1.0	790	C00262	FDGQSTZJBFJUBT-UHFFFAOYSA-N
hydroxylamine	250536	146	170785	85:1551.0 86:18668.0 87:6866.0 88:4146.0 89:1152.0 90:248.0 91:195.0 94:37.0 95:185.0 96:87.0 99:1031.0 100:11932.0 101:2035.0 102:2824.0 103:1946.0 104:427.0 105:507.0 106:193.0 112:77.0 113:2679.0 114:2485.0 115:1986.0 116:2598.0 117:3531.0 118:933.0 119:28777.0 120:3663.0 121:2005.0 122:90.0 123:36.0 128:129.0 129:321.0 130:13937.0 131:6231.0 132:4075.0 133:35994.0 134:5994.0 135:2633.0 136:233.0 137:69.0 138:30.0 142:86.0 144:354.0 145:281.0 146:27201.0 147:16487.0 148:3485.0 149:1220.0 150:55.0 153:10.0 157:8.0 158:219.0 159:64.0 160:930.0 161:1751.0 162:483.0 163:150.0 171:323.0 172:189.0 173:121.0 174:136.0 176:23.0 177:180.0 178:30.0 183:14.0 185:54.0 186:45.0 187:158.0 188:592.0 189:190.0 190:182.0 191:133.0 192:52.0 202:23.0 204:552.0 205:620.0 206:225.0 214:7.0 218:24.0 219:18.0 220:30.0 234:103.0 235:61.0 240:32.0 241:31.0 243:7.0 246:9.0 249:5240.0 250:1306.0 251:726.0 252:93.0 253:23.0 257:7.0 259:18.0 320:9.0	787	C00192	AVXURJPOCDRRFD-UHFFFAOYSA-N
hydroxycarbamate NIST	325318	278	130396	86:3909.0 89:5546.0 91:162.0 98:928.0 100:9202.0 103:3112.0 104:804.0 105:1118.0 109:43.0 115:2742.0 116:1447.0 117:1902.0 118:782.0 119:6979.0 120:481.0 121:178.0 123:62.0 131:6529.0 133:21267.0 134:4246.0 135:2007.0 144:446.0 145:185.0 147:31804.0 152:25.0 160:14456.0 161:3001.0 162:1040.0 163:900.0 169:62.0 188:1604.0 196:22.0 205:1022.0 206:398.0 207:1225.0 208:224.0 213:39.0 215:46.0 221:679.0 222:160.0 226:28.0 231:136.0 278:19428.0 279:4792.0 280:2239.0 281:436.0 282:130.0 293:227.0 294:22.0 379:35.0 496:35.0	16639161		DRAJWRKLRBNJRQ-UHFFFAOYSA-M
hydrocinnamic acid	434422	104	114270	87:151.0 88:97.0 89:407.0 90:38.0 91:5899.0 92:317.0 95:25.0 97:26.0 99:208.0 101:354.0 102:462.0 103:1538.0 104:16884.0 105:1908.0 106:92.0 107:102.0 108:17.0 109:55.0 111:38.0 112:47.0 114:127.0 115:166.0 116:530.0 121:73.0 122:16.0 124:42.0 125:56.0 126:15.0 129:95.0 131:794.0 132:579.0 134:87.0 135:44.0 136:59.0 138:21.0 140:28.0 141:52.0 145:107.0 146:114.0 150:22.0 151:57.0 155:54.0 156:43.0 158:175.0 159:64.0 161:122.0 162:92.0 164:47.0 165:25.0 166:42.0 168:30.0 169:26.0 171:13.0 177:65.0 178:49.0 180:58.0 181:60.0 184:44.0 185:60.0 186:76.0 187:54.0 190:107.0 191:121.0 194:55.0 195:47.0 196:33.0 197:55.0 199:40.0 200:24.0 201:64.0 202:86.0 203:155.0 204:101.0 205:82.0 206:88.0 207:2335.0 208:326.0 209:129.0 212:19.0 216:34.0 217:54.0 220:41.0 221:27.0 222:826.0 223:117.0 224:60.0 227:25.0 229:38.0 230:41.0 232:22.0 235:57.0 241:44.0 242:35.0 243:74.0 247:9.0 256:25.0 257:26.0 258:87.0 259:48.0 262:22.0 266:27.0 267:42.0 268:12.0 274:46.0 276:29.0 278:28.0 279:52.0 280:27.0 291:103.0 293:31.0 300:53.0 307:27.0 308:23.0 309:30.0 310:18.0 313:16.0 317:25.0 322:39.0 334:28.0 338:23.0 339:17.0 340:74.0 343:29.0 347:27.0 351:68.0 352:30.0 354:51.0 355:25.0 359:31.0 361:32.0 362:32.0 364:53.0 367:32.0 370:20.0 371:25.0 372:20.0 375:33.0 376:38.0 379:27.0 380:32.0 385:38.0 392:40.0 394:28.0 395:47.0 396:24.0 397:47.0 399:55.0 401:45.0 402:28.0 403:43.0 404:52.0 405:43.0 407:39.0 408:21.0 410:12.0 412:27.0 414:45.0 417:29.0 418:47.0 420:60.0 421:32.0 422:52.0 424:43.0 425:8.0 427:37.0 428:44.0 429:43.0 430:33.0 431:54.0 432:53.0 434:26.0 435:26.0 436:47.0 437:43.0 439:33.0 440:66.0 443:42.0 445:71.0 447:37.0 449:56.0 450:25.0 451:24.0 452:27.0 454:31.0 455:35.0 456:42.0 457:32.0 459:20.0 460:35.0 461:36.0 463:42.0 464:39.0 466:31.0 467:10.0 468:49.0 469:32.0 470:60.0 473:72.0 475:33.0 481:43.0 482:38.0 483:38.0 484:29.0 486:30.0 488:28.0 489:63.0 491:18.0 492:56.0 496:16.0 497:38.0 498:31.0 499:35.0	107	C05629	XMIIGOLPHOKFCH-UHFFFAOYSA-N
histidine	663790	154	150	85:2111.0 91:78.0 92:216.0 93:168.0 96:546.0 97:628.0 98:534.0 99:1060.0 100:5400.0 104:467.0 105:300.0 106:130.0 110:273.0 112:1060.0 113:608.0 116:436.0 117:2105.0 118:701.0 119:507.0 120:167.0 122:47.0 125:129.0 126:813.0 127:915.0 128:1600.0 129:1815.0 130:896.0 131:728.0 132:1925.0 133:1640.0 134:509.0 135:105.0 136:198.0 137:126.0 138:252.0 139:546.0 141:244.0 143:889.0 145:717.0 148:542.0 149:263.0 150:38.0 151:607.0 152:194.0 153:664.0 154:30947.0 155:6332.0 160:721.0 161:329.0 165:96.0 166:687.0 167:138.0 169:155.0 170:104.0 171:258.0 172:403.0 173:391.0 174:2337.0 178:125.0 180:68.0 181:111.0 182:540.0 183:136.0 184:149.0 187:157.0 188:31.0 189:362.0 190:276.0 192:81.0 194:20.0 195:50.0 196:55.0 197:30.0 199:112.0 200:914.0 201:416.0 203:251.0 206:101.0 208:68.0 216:264.0 218:1354.0 220:343.0 222:47.0 223:34.0 224:54.0 225:13.0 226:278.0 227:144.0 234:80.0 235:42.0 238:755.0 240:183.0 241:204.0 242:89.0 243:135.0 246:131.0 247:62.0 250:22.0 254:3323.0 255:999.0 256:483.0 261:49.0 262:65.0 263:70.0 264:76.0 265:21.0 266:222.0 267:68.0 269:87.0 270:34.0 272:90.0 274:280.0 275:123.0 283:30.0 284:27.0 288:42.0 290:29.0 291:53.0 292:26.0 295:33.0 296:33.0 299:251.0 302:122.0 303:67.0 312:40.0 313:55.0 321:65.0 324:18.0 326:27.0 327:20.0 328:127.0 331:53.0 335:27.0 336:17.0 338:25.0 340:35.0 344:29.0 347:41.0 349:19.0 354:14.0 355:20.0 356:236.0 357:93.0 359:23.0 371:81.0 373:25.0 378:22.0 391:132.0 392:36.0 393:51.0 395:43.0 396:24.0 397:24.0 405:10.0 408:27.0 412:24.0 418:33.0 423:28.0 424:20.0 425:23.0 426:18.0 429:38.0 430:27.0 431:42.0 434:87.0 435:76.0 436:72.0 438:35.0 440:19.0 442:36.0 443:23.0 447:41.0 448:14.0 451:12.0 453:43.0 456:23.0 459:33.0 461:27.0 464:22.0 465:25.0 466:34.0 467:15.0 468:40.0 470:20.0 475:21.0 476:18.0 477:27.0 478:20.0 479:14.0 480:33.0 481:24.0 482:34.0 483:14.0 485:14.0 488:20.0 491:19.0 493:36.0 494:20.0 498:19.0	6274	C00135	HNDVDQJCIGZPNO-YFKPBYRVSA-N
hippuric acid	636836	206	33211	85:355.0 86:1401.0 87:1382.0 88:720.0 89:2667.0 90:839.0 91:697.0 92:138.0 93:313.0 94:13.0 95:8.0 96:554.0 98:22.0 99:109.0 100:758.0 101:1108.0 102:859.0 103:7141.0 104:2047.0 105:45958.0 106:3596.0 107:250.0 108:20.0 109:99.0 111:43.0 112:67.0 113:499.0 114:298.0 115:65.0 116:2644.0 117:6621.0 118:1589.0 119:549.0 120:129.0 121:365.0 126:116.0 128:248.0 129:256.0 130:294.0 131:953.0 132:464.0 133:4692.0 134:1246.0 135:945.0 136:161.0 137:81.0 138:31.0 142:195.0 143:278.0 144:98.0 146:134.0 147:7413.0 148:1408.0 149:1429.0 150:118.0 151:20.0 152:76.0 156:229.0 157:91.0 158:144.0 159:106.0 160:45.0 161:378.0 162:255.0 163:657.0 164:63.0 165:76.0 166:17.0 168:126.0 169:5.0 171:40.0 172:1099.0 173:168.0 174:868.0 175:326.0 176:133.0 177:632.0 178:184.0 179:142.0 180:41.0 182:1.0 184:83.0 185:8.0 186:183.0 187:49.0 188:106.0 189:563.0 190:2091.0 191:1771.0 192:1004.0 193:244.0 194:24.0 195:1.0 196:76.0 200:251.0 201:534.0 202:405.0 203:145.0 204:443.0 205:4029.0 206:17494.0 207:4762.0 208:1089.0 209:175.0 210:10.0 213:39.0 214:92.0 215:15.0 216:125.0 217:225.0 218:451.0 219:11.0 220:78.0 221:73.0 222:27.0 223:13.0 228:14.0 230:136.0 232:99.0 233:15.0 234:16.0 236:2116.0 237:401.0 238:76.0 241:14.0 242:94.0 243:1.0 244:156.0 245:108.0 246:66.0 247:13.0 252:3.0 254:30.0 259:31.0 261:71.0 262:39.0 263:39.0 264:26.0 265:34.0 269:59.0 272:7.0 273:4.0 274:44.0 275:240.0 276:75.0 277:133.0 280:25.0 290:2.0 291:76.0 292:57.0 296:7.0 302:31.0 304:30.0 305:9.0 308:219.0 309:42.0 315:25.0 317:16.0 321:7.0 324:11.0 326:28.0 330:31.0 331:36.0 332:60.0 333:58.0 334:23.0 335:18.0 338:7.0 344:31.0 345:29.0 347:23.0 348:8.0 362:14.0 363:13.0 364:63.0 365:323.0 366:155.0 367:54.0 368:29.0 376:8.0 381:11.0 387:1.0 391:5.0 393:13.0 399:11.0 407:17.0 412:16.0 417:13.0 425:1.0 427:20.0 433:23.0 456:34.0 466:50.0 467:47.0 468:17.0 470:16.0 477:5.0 483:28.0 495:11.0 497:4.0	464	C01586	QIAFMBKCNZACKA-UHFFFAOYSA-N
hexuronic acid	667373	160	4554	85:209.0 86:138.0 88:682.0 89:1276.0 90:42.0 91:290.0 92:40.0 93:62.0 95:157.0 97:343.0 98:187.0 99:94.0 100:117.0 101:506.0 102:533.0 103:960.0 104:6.0 105:780.0 107:90.0 108:8.0 109:195.0 110:46.0 111:190.0 112:6.0 113:192.0 114:283.0 115:385.0 117:357.0 118:42.0 119:105.0 127:38.0 128:156.0 129:885.0 130:376.0 131:441.0 132:5.0 133:1378.0 134:249.0 135:228.0 137:19.0 141:7.0 142:42.0 143:2086.0 144:371.0 145:116.0 146:7.0 147:5275.0 148:672.0 149:566.0 150:34.0 151:11.0 152:4.0 156:37.0 157:165.0 158:103.0 159:1.0 160:6047.0 161:799.0 162:164.0 163:178.0 164:21.0 165:16.0 170:49.0 171:818.0 172:29.0 173:53.0 174:62.0 175:244.0 176:19.0 177:121.0 178:14.0 185:80.0 186:9.0 187:14.0 188:7.0 189:1288.0 190:272.0 191:437.0 192:85.0 193:22.0 200:24.0 201:31.0 202:5.0 203:30.0 204:548.0 205:494.0 206:89.0 207:146.0 212:2.0 213:72.0 214:51.0 215:52.0 216:192.0 217:1086.0 218:162.0 219:505.0 220:183.0 221:270.0 222:60.0 227:261.0 228:29.0 229:32.0 230:24.0 231:209.0 232:76.0 233:18.0 234:6.0 235:1.0 240:4.0 244:5.0 245:82.0 246:33.0 252:1.0 256:13.0 258:1.0 260:11.0 262:5.0 263:1.0 268:2.0 270:5.0 274:180.0 275:21.0 276:1.0 277:124.0 278:12.0 281:1.0 288:1.0 291:107.0 292:150.0 293:33.0 301:1.0 305:406.0 306:82.0 307:86.0 314:160.0 316:2.0 317:5.0 318:24.0 319:177.0 320:36.0 321:2.0 329:2.0 332:43.0 333:4010.0 334:1346.0 335:647.0 336:134.0 337:21.0 364:238.0 365:65.0 366:17.0 372:1.0 388:28.0 389:7.0 391:1.0 393:1.0 396:5.0 416:1.0 418:2.0 419:4.0 423:123.0 424:18.0 436:2.0 484:1.0	152867		IAJILQKETJEXLJ-UHFFFAOYSA-N
hexitol	704741	217	255	85:79.0 88:37.0 92:32.0 94:14.0 97:41.0 99:235.0 100:26.0 101:41.0 102:73.0 103:1566.0 104:206.0 105:96.0 109:97.0 110:36.0 111:111.0 112:66.0 113:39.0 114:55.0 115:112.0 116:320.0 117:397.0 118:41.0 119:91.0 127:84.0 129:2437.0 130:240.0 131:990.0 132:120.0 133:2109.0 135:188.0 136:36.0 138:15.0 141:58.0 142:51.0 143:712.0 144:95.0 146:64.0 147:9643.0 148:1032.0 149:1104.0 150:133.0 151:66.0 153:37.0 154:15.0 155:45.0 156:56.0 157:114.0 158:38.0 159:64.0 162:22.0 163:54.0 165:18.0 169:33.0 171:28.0 172:20.0 173:32.0 175:121.0 176:49.0 177:65.0 178:54.0 180:19.0 181:27.0 182:35.0 183:24.0 185:56.0 186:24.0 187:39.0 188:28.0 189:431.0 190:280.0 191:2851.0 192:494.0 193:203.0 194:46.0 195:24.0 196:20.0 199:31.0 202:25.0 203:33.0 204:2084.0 205:484.0 206:209.0 207:184.0 208:54.0 209:29.0 210:49.0 213:49.0 214:30.0 216:52.0 217:4285.0 218:777.0 219:295.0 222:73.0 223:57.0 225:24.0 228:21.0 229:8.0 230:158.0 233:26.0 235:39.0 237:36.0 243:68.0 245:37.0 246:36.0 247:35.0 248:31.0 249:20.0 250:15.0 253:24.0 255:58.0 257:49.0 258:44.0 259:29.0 262:31.0 264:36.0 265:224.0 266:50.0 267:60.0 268:28.0 269:38.0 271:33.0 278:32.0 279:39.0 280:25.0 281:34.0 282:14.0 283:18.0 285:17.0 287:71.0 289:31.0 290:18.0 291:203.0 292:92.0 293:144.0 294:16.0 297:26.0 302:38.0 304:74.0 305:2094.0 306:618.0 307:304.0 314:18.0 317:125.0 318:2595.0 319:905.0 320:416.0 321:110.0 323:29.0 324:22.0 336:25.0 338:25.0 344:38.0 353:16.0 357:21.0 360:29.0 361:29.0 362:27.0 365:15.0 367:52.0 368:39.0 373:25.0 379:31.0 381:27.0 385:15.0 386:24.0 388:23.0 393:128.0 394:66.0 400:21.0 407:31.0 414:47.0 418:36.0 419:13.0 421:18.0 426:34.0 433:58.0 437:23.0 438:24.0 439:24.0 440:21.0 442:30.0 444:25.0 448:31.0 449:48.0 451:28.0 452:18.0 456:19.0 458:26.0 459:31.0 477:24.0 478:17.0 484:34.0 487:27.0 489:20.0 491:18.0 492:17.0 495:28.0 499:13.0	453	C00392	FBPFZTCFMRRESA-UHFFFAOYSA-N
hexadecane	525964	85	120765	85:9049.0 86:474.0 96:64.0 97:771.0 98:732.0 99:2204.0 100:118.0 105:50.0 111:163.0 112:300.0 113:862.0 114:67.0 115:47.0 122:34.0 126:283.0 127:368.0 140:260.0 141:206.0 149:531.0 150:50.0 155:194.0 168:80.0 169:148.0 177:80.0 182:65.0 183:56.0 188:25.0 195:20.0 219:23.0 226:170.0 256:19.0 258:32.0 264:22.0 282:30.0 283:22.0 284:21.0 349:17.0 360:37.0 372:29.0 376:40.0 396:38.0 424:41.0 448:15.0 472:30.0 491:33.0 495:31.0	11006		DCAYPVUWAIABOU-UHFFFAOYSA-N
heptadecanoic acid	751309	117	727	86:84.0 89:126.0 93:146.0 95:297.0 97:364.0 98:171.0 99:152.0 101:71.0 105:120.0 107:47.0 109:65.0 111:142.0 112:68.0 113:69.0 116:319.0 117:6884.0 118:515.0 119:190.0 123:26.0 125:38.0 129:2928.0 130:357.0 131:779.0 132:2003.0 133:510.0 134:126.0 141:18.0 143:248.0 145:1080.0 146:130.0 149:39.0 152:19.0 153:14.0 159:91.0 163:18.0 171:63.0 174:86.0 177:28.0 182:19.0 187:82.0 189:15.0 197:18.0 201:212.0 202:62.0 213:28.0 215:30.0 227:23.0 241:13.0 242:13.0 243:71.0 257:25.0 283:45.0 284:36.0 285:41.0 288:28.0 297:17.0 300:19.0 301:23.0 302:33.0 308:19.0 314:23.0 315:28.0 316:27.0 317:23.0 320:12.0 326:58.0 327:578.0 328:196.0 329:37.0 330:26.0 332:12.0 333:13.0 334:18.0 338:25.0 342:81.0 345:34.0 349:14.0 350:20.0 353:12.0 354:22.0 357:18.0 362:14.0 368:31.0 386:16.0 391:13.0 407:14.0 441:17.0 450:14.0 452:17.0 453:22.0 454:29.0 457:18.0 460:24.0 465:21.0 469:16.0 471:13.0 473:24.0 474:19.0 477:22.0 478:24.0 479:26.0 483:21.0 486:27.0 488:15.0 490:22.0 494:18.0 495:24.0 497:23.0 499:17.0 500:16.0	10465		KEMQGTRYUADPNZ-UHFFFAOYSA-N
glycolic acid	227409	177	18228	86:54.0 87:18.0 88:223.0 91:17.0 95:5.0 99:3.0 100:52.0 101:27.0 102:2371.0 103:259.0 107:421.0 108:12.0 110:254.0 111:4.0 116:138.0 117:797.0 118:232.0 119:36.0 120:30.0 128:19.0 129:67.0 130:218.0 131:416.0 132:203.0 133:578.0 134:528.0 135:212.0 145:22.0 146:20.0 147:5456.0 148:881.0 149:494.0 159:3.0 161:210.0 162:6.0 173:956.0 174:58.0 175:18.0 177:675.0 178:165.0 179:2.0 184:133.0 185:18.0 205:434.0 206:11.0 309:25.0 316:1.0 320:2.0 424:19.0	757	C00160	AEMRFAOFKBGASW-UHFFFAOYSA-N
glycine	368707	248	6	85:2882.0 86:87494.0 87:10917.0 88:4018.0 89:822.0 92:65.0 93:42.0 94:27.0 95:426.0 96:50.0 97:67.0 99:1489.0 100:53029.0 101:10140.0 102:5892.0 103:928.0 105:1276.0 110:146.0 113:1787.0 114:44.0 115:2820.0 116:1864.0 117:12472.0 118:47.0 119:3422.0 122:40.0 123:85.0 125:63.0 129:156.0 130:9640.0 131:7466.0 132:862.0 133:31722.0 134:5661.0 135:2633.0 144:2949.0 145:349.0 146:1208.0 147:26782.0 148:8179.0 149:5445.0 158:2433.0 159:1298.0 160:2359.0 161:551.0 162:205.0 163:69.0 171:65.0 172:1683.0 174:152336.0 175:28023.0 176:12302.0 177:361.0 178:255.0 187:150.0 188:2043.0 190:449.0 191:115.0 200:60.0 202:783.0 203:236.0 204:837.0 205:85.0 218:58.0 246:286.0 248:21677.0 249:5746.0 250:2638.0 251:499.0 253:40.0 254:32.0 258:17.0 263:51.0 267:29.0 268:34.0 276:4493.0 277:408.0 278:257.0 288:36.0 292:28.0 299:12.0 304:15.0 305:20.0 318:38.0 322:24.0 326:35.0 334:37.0 341:26.0 344:23.0 345:20.0 346:12.0 356:14.0 381:30.0 417:22.0 433:16.0 440:27.0 454:22.0 458:43.0 459:16.0 461:27.0	750	C00037	DHMQDGOQFOQNFH-UHFFFAOYSA-N
glycerol-alpha-phosphate	590747	357	1687	85:750.0 87:846.0 88:468.0 89:1193.0 90:82.0 91:168.0 92:114.0 93:127.0 94:26.0 95:116.0 97:212.0 98:232.0 99:483.0 101:13348.0 102:1461.0 103:9463.0 104:991.0 105:689.0 106:35.0 107:239.0 108:36.0 109:51.0 111:385.0 113:2220.0 114:284.0 115:2195.0 116:2414.0 117:2066.0 118:407.0 119:755.0 120:59.0 121:349.0 122:90.0 123:101.0 125:30.0 127:73.0 129:6764.0 130:1365.0 131:6671.0 132:512.0 133:8224.0 134:1367.0 135:2622.0 136:210.0 137:734.0 138:89.0 139:7.0 141:48.0 143:79.0 145:207.0 147:13466.0 148:1827.0 149:1914.0 150:411.0 151:828.0 152:115.0 153:225.0 154:44.0 155:238.0 156:30.0 157:42.0 158:46.0 159:125.0 160:8.0 161:19.0 162:61.0 163:637.0 164:103.0 165:326.0 166:39.0 167:230.0 168:40.0 169:94.0 170:4.0 171:62.0 175:211.0 176:90.0 177:289.0 178:57.0 179:257.0 180:82.0 181:999.0 182:194.0 183:566.0 184:207.0 189:460.0 190:52.0 191:1442.0 192:315.0 193:1121.0 194:231.0 195:1137.0 196:145.0 197:518.0 199:126.0 201:3.0 202:123.0 203:1065.0 204:682.0 205:689.0 206:138.0 207:3057.0 208:603.0 209:466.0 210:145.0 211:6976.0 212:1053.0 213:701.0 216:20.0 217:432.0 218:1720.0 219:752.0 220:1206.0 221:317.0 222:39.0 224:46.0 225:1468.0 226:607.0 227:1441.0 228:299.0 229:116.0 230:11.0 231:42.0 236:43.0 237:70.0 239:44.0 240:27.0 241:1405.0 242:394.0 243:989.0 244:164.0 245:21.0 246:2.0 248:6.0 249:4.0 250:7.0 251:23.0 252:13.0 253:316.0 254:97.0 255:193.0 256:1782.0 257:228.0 258:143.0 260:22.0 263:17.0 269:309.0 270:47.0 271:11.0 272:490.0 273:59.0 274:22.0 275:22.0 276:4.0 279:1.0 280:12.0 283:423.0 284:131.0 285:1338.0 286:322.0 287:111.0 288:8.0 289:13.0 290:46.0 291:45.0 292:27.0 293:35.0 296:3.0 297:1.0 298:420.0 299:15339.0 300:4161.0 301:2204.0 302:411.0 303:61.0 304:32.0 306:6.0 307:52.0 308:24.0 311:16.0 312:16.0 313:189.0 314:697.0 315:3487.0 316:968.0 317:491.0 318:65.0 319:67.0 327:135.0 328:686.0 329:242.0 330:93.0 331:47.0 332:17.0 337:1.0 338:101.0 341:1109.0 342:424.0 343:246.0 344:53.0 345:24.0 346:36.0 347:11.0 349:43.0 350:21.0 352:26.0 353:9.0 354:1.0 355:12.0 356:210.0 357:9048.0 358:2684.0 359:1369.0 360:281.0 361:84.0 362:307.0 363:42.0 364:51.0 366:36.0 369:22.0 370:1340.0 371:371.0 372:242.0 373:738.0 374:219.0 375:92.0 376:38.0 377:16.0 378:31.0 379:3.0 386:27.0 387:892.0 388:329.0 389:449.0 390:134.0 391:73.0 392:6.0 400:2.0 401:18.0 408:52.0 410:36.0 415:60.0 417:8.0 419:13.0 422:7.0 424:2.0 426:25.0 431:40.0 444:24.0 445:1230.0 446:455.0 447:210.0 448:62.0 449:17.0 450:2.0 456:3.0 467:4.0 484:27.0 487:37.0 490:1.0 495:14.0 499:5.0	754	C03189	AWUCVROLDVIAJX-UHFFFAOYSA-N
glycerol-3-galactoside	805227	204	1693	89:176.0 90:53.0 99:49.0 101:827.0 102:83.0 103:3126.0 104:331.0 105:191.0 109:15.0 113:33.0 115:65.0 116:293.0 117:746.0 118:35.0 119:28.0 122:1.0 123:8.0 128:61.0 129:2561.0 130:485.0 131:662.0 132:17.0 133:977.0 135:25.0 141:39.0 142:42.0 143:281.0 147:3311.0 148:255.0 149:318.0 151:50.0 155:78.0 156:127.0 157:175.0 159:38.0 160:42.0 161:110.0 163:57.0 169:415.0 170:55.0 171:14.0 175:57.0 177:95.0 178:6.0 181:20.0 183:17.0 184:41.0 189:512.0 190:82.0 191:714.0 192:62.0 193:30.0 194:15.0 195:17.0 198:1.0 201:39.0 203:302.0 204:10068.0 205:1833.0 206:800.0 207:224.0 208:10.0 209:45.0 211:8.0 213:5.0 214:3.0 215:22.0 217:2108.0 218:578.0 219:643.0 220:158.0 221:106.0 222:54.0 225:9.0 226:2.0 227:28.0 229:56.0 230:52.0 231:100.0 233:28.0 234:43.0 237:27.0 241:22.0 243:204.0 244:45.0 245:57.0 249:12.0 252:2.0 256:6.0 257:1.0 258:20.0 269:2.0 273:2.0 275:27.0 286:3.0 290:4.0 291:75.0 293:51.0 296:37.0 298:1.0 299:174.0 300:41.0 301:10.0 303:31.0 305:53.0 306:21.0 308:13.0 311:24.0 313:1.0 315:106.0 316:33.0 317:39.0 318:11.0 319:57.0 325:12.0 332:38.0 334:19.0 335:32.0 337:639.0 338:125.0 339:45.0 340:45.0 341:45.0 345:44.0 348:7.0 350:28.0 355:12.0 357:25.0 360:57.0 361:130.0 362:65.0 363:10.0 367:37.0 370:22.0 371:8.0 372:9.0 374:24.0 377:15.0 379:11.0 382:9.0 387:53.0 390:12.0 400:31.0 403:15.0 411:14.0 428:14.0 430:1.0 439:12.0 442:22.0 443:9.0 444:6.0 448:3.0 449:17.0 453:3.0 454:13.0 458:21.0 468:26.0 470:5.0 472:11.0 481:37.0 484:9.0 487:7.0 494:16.0 495:17.0 499:30.0	16048618	C05401	NHJUPBDCSOGIKX-NTXXKDEISA-N
glycerol	344428	205	102844	86:35649.0 87:13782.0 89:52081.0 90:4636.0 91:2790.0 92:331.0 94:2130.0 95:638.0 96:309.0 97:382.0 98:441.0 99:3874.0 100:44651.0 101:54722.0 102:14716.0 103:190700.0 104:22113.0 105:17401.0 106:820.0 113:6809.0 114:4692.0 115:32295.0 116:19426.0 117:387803.0 118:38731.0 119:35848.0 127:1203.0 128:4038.0 129:54615.0 130:16196.0 131:81985.0 132:12409.0 133:263730.0 134:35271.0 135:20567.0 146:458.0 147:158232.0 148:67778.0 149:86284.0 150:6321.0 151:1607.0 158:826.0 159:9255.0 161:2618.0 162:2863.0 163:29937.0 164:3347.0 165:2469.0 172:2039.0 173:2610.0 174:126857.0 175:76933.0 176:21354.0 177:58006.0 178:9254.0 179:5758.0 184:172.0 188:976.0 189:19578.0 190:3968.0 191:46756.0 192:7753.0 193:3656.0 204:7413.0 205:207984.0 206:73294.0 207:48470.0 208:5855.0 217:53043.0 218:331546.0 219:67671.0 220:28399.0 221:15549.0 222:1861.0 262:2113.0 263:9015.0 264:2488.0 265:954.0 275:16.0 277:90.0 281:43.0 291:972.0 292:197.0 293:35210.0 294:9358.0 295:4939.0 296:617.0 306:313.0 327:11.0 331:13.0 337:45.0 338:12.0 339:12.0 340:11.0 342:40.0 343:14.0 346:12.0 348:81.0 350:18.0 352:19.0 356:15.0 357:11.0 358:39.0 359:47.0 360:100.0 365:30.0 367:29.0 372:16.0 376:46.0 379:71.0 380:74.0 384:8.0 391:22.0 394:28.0 397:44.0 400:32.0 402:74.0 412:13.0 416:42.0 422:90.0 423:52.0 426:59.0 427:78.0 429:13.0 431:51.0 432:64.0 433:35.0 435:99.0 437:37.0 439:27.0 440:16.0 442:13.0 448:36.0 449:10.0 455:17.0 460:37.0 465:28.0 467:43.0 479:47.0 480:14.0 482:12.0 484:59.0 488:15.0 491:62.0 494:24.0 499:69.0			PEDCQBHIVMGVHV-UHFFFAOYSA-N
glyceric acid	377495	189	48	87:199.0 89:698.0 90:111.0 93:56.0 98:33.0 99:176.0 100:63.0 101:1315.0 102:3672.0 103:4054.0 104:371.0 105:293.0 106:106.0 107:60.0 108:48.0 113:36.0 114:94.0 115:261.0 116:366.0 117:2480.0 119:409.0 122:34.0 130:941.0 131:1036.0 133:4658.0 135:416.0 142:23.0 147:8908.0 148:1388.0 149:813.0 157:22.0 158:22.0 159:33.0 161:42.0 162:30.0 163:86.0 166:42.0 175:382.0 176:31.0 177:220.0 189:3993.0 190:816.0 191:384.0 200:21.0 204:145.0 205:651.0 206:186.0 207:46.0 208:59.0 211:24.0 217:219.0 218:46.0 219:121.0 220:23.0 221:61.0 222:50.0 237:34.0 243:25.0 245:26.0 261:32.0 264:27.0 270:30.0 273:47.0 284:30.0 285:37.0 292:1142.0 293:273.0 294:107.0 305:33.0 307:198.0 308:34.0 310:45.0 312:36.0 313:47.0 315:36.0 316:51.0 317:52.0 322:29.0 323:52.0 324:63.0 325:50.0 329:36.0 332:14.0 344:46.0 345:20.0 359:28.0 363:19.0 364:40.0 373:28.0 404:21.0 418:24.0 428:15.0 439:37.0 443:47.0 447:30.0 448:29.0 456:41.0 460:25.0 463:14.0 466:8.0 472:46.0 477:16.0 478:39.0 480:38.0 482:35.0	439194	C00258	RBNPOMFGQQGHHO-UWTATZPHSA-N
glutamine	600315	156	18	85:588.0 86:773.0 87:527.0 88:297.0 89:472.0 90:276.0 91:144.0 92:65.0 93:78.0 94:61.0 95:137.0 96:185.0 97:201.0 98:705.0 99:418.0 100:4218.0 101:1051.0 102:801.0 104:146.0 105:125.0 107:73.0 110:227.0 111:76.0 112:1090.0 113:753.0 114:2855.0 115:2580.0 116:2463.0 117:1187.0 118:279.0 119:308.0 122:34.0 124:65.0 125:100.0 126:1306.0 128:4527.0 129:1216.0 130:1701.0 131:3856.0 132:1540.0 133:2992.0 134:655.0 135:215.0 136:26.0 139:3235.0 140:1116.0 141:410.0 142:1009.0 143:245.0 144:331.0 145:1747.0 146:257.0 147:9430.0 148:1993.0 149:1681.0 150:185.0 151:69.0 152:27.0 153:67.0 154:260.0 155:14394.0 156:43220.0 157:6313.0 158:1912.0 159:272.0 160:138.0 161:51.0 162:66.0 166:44.0 167:195.0 169:63.0 171:69.0 172:337.0 173:232.0 174:201.0 176:34.0 177:50.0 181:33.0 182:15.0 183:40.0 186:56.0 187:9.0 188:718.0 189:187.0 190:105.0 191:76.0 193:70.0 195:43.0 198:53.0 199:61.0 200:144.0 201:61.0 202:143.0 203:2487.0 204:663.0 205:265.0 207:36.0 208:28.0 209:34.0 210:14.0 211:80.0 213:189.0 214:143.0 215:102.0 216:364.0 217:226.0 218:826.0 219:310.0 220:115.0 221:221.0 222:68.0 227:413.0 228:98.0 229:1162.0 230:578.0 231:180.0 232:403.0 233:34.0 234:56.0 238:18.0 240:77.0 241:83.0 243:88.0 244:176.0 245:3569.0 246:718.0 247:273.0 248:58.0 249:40.0 250:54.0 257:296.0 258:134.0 259:83.0 260:22.0 262:21.0 263:12.0 265:34.0 266:39.0 270:17.0 272:175.0 273:318.0 274:109.0 275:87.0 276:71.0 277:36.0 283:37.0 287:19.0 291:57.0 293:48.0 296:24.0 300:23.0 301:325.0 302:104.0 304:15.0 305:13.0 308:10.0 310:34.0 313:14.0 315:34.0 317:19.0 319:37.0 322:31.0 323:21.0 331:50.0 332:44.0 333:42.0 335:28.0 337:25.0 338:23.0 339:40.0 343:20.0 344:64.0 347:497.0 348:145.0 349:93.0 361:29.0 362:151.0 363:83.0 365:13.0 366:13.0 367:18.0 368:25.0 369:31.0 376:43.0 384:19.0 385:19.0 402:20.0 404:19.0 406:22.0 407:15.0 410:28.0 428:43.0 444:15.0 454:23.0 464:17.0 477:23.0 478:15.0 483:17.0 484:21.0 485:26.0 494:15.0 500:15.0	5961	C00064	ZDXPYRJPNDTMRX-VKHMYHEASA-N
glutamate minor	489240	174	62245	85:467865.0 86:64094.0 88:32861.0 89:26374.0 90:8704.0 91:18223.0 92:2947.0 93:643.0 94:2871.0 95:3473.0 96:2772.0 98:11481.0 99:11306.0 100:26566.0 101:48699.0 102:28371.0 103:63109.0 104:10692.0 105:8292.0 106:1102.0 108:2160.0 110:3756.0 111:1255.0 112:31454.0 113:12985.0 114:22937.0 115:19830.0 116:90470.0 117:81171.0 118:17445.0 119:11118.0 120:1969.0 122:3511.0 123:376.0 124:4975.0 125:223.0 126:5067.0 127:2888.0 128:20994.0 129:68581.0 130:104416.0 131:86414.0 132:24034.0 133:68105.0 134:11251.0 135:6504.0 136:1712.0 137:896.0 138:930.0 140:122523.0 141:27513.0 142:31222.0 143:5246.0 144:29767.0 145:34371.0 146:54338.0 147:227287.0 148:34498.0 149:37454.0 150:7218.0 151:3272.0 152:942.0 153:413.0 154:2661.0 156:368394.0 157:34610.0 158:529131.0 159:127949.0 160:43519.0 161:7383.0 162:1882.0 163:651.0 164:339.0 165:232.0 166:312.0 167:42.0 168:3490.0 169:2617.0 170:2345.0 172:7165.0 173:52129.0 174:968736.0 175:276419.0 176:71644.0 177:11464.0 178:1309.0 179:419.0 180:325.0 184:2042.0 185:6359.0 186:203528.0 187:47048.0 188:13177.0 189:3364.0 190:1502.0 191:552.0 193:125.0 194:140.0 198:884.0 199:398.0 200:944.0 201:43905.0 202:12916.0 203:4694.0 204:2959.0 205:733.0 206:299.0 207:336.0 208:129.0 209:553.0 212:627.0 213:531.0 214:7091.0 215:3053.0 216:2249.0 217:619.0 218:729.0 219:733.0 220:439.0 221:450.0 222:435.0 223:225.0 224:257.0 227:221.0 228:3993.0 229:1735.0 230:113700.0 231:27920.0 232:12654.0 233:2322.0 234:771.0 236:173.0 237:537.0 238:217.0 242:421.0 243:279.0 244:553.0 245:448.0 246:5886.0 247:2572.0 248:35692.0 249:13393.0 250:4926.0 251:1519.0 252:564.0 256:426.0 257:610.0 258:30272.0 259:8436.0 260:3527.0 261:902.0 262:454.0 263:572.0 264:329.0 265:323.0 266:224.0 267:286.0 268:269.0 269:225.0 270:128.0 271:404.0 272:686.0 273:4825.0 274:2035.0 275:1293.0 276:83684.0 277:31459.0 278:11795.0 279:2610.0 280:508.0 281:130.0 282:90.0 283:376.0 284:38.0 286:81.0 287:62.0 288:72.0 290:143.0 292:698.0 293:330.0 294:123.0 295:67.0 296:44.0 297:68.0 298:28.0 299:584.0 300:282.0 301:140.0 302:68.0 303:82.0 309:30.0 310:50.0 316:87.0 317:45.0 318:71.0 319:72.0 320:137.0 321:86.0 322:66.0 323:47.0 324:55.0 325:88.0 326:3.0 327:62.0 328:50.0 329:72.0 330:48.0 331:72.0 333:51.0 334:68.0 335:54.0 336:60.0 337:48.0 338:53.0 339:58.0 340:62.0 341:73.0 342:56.0 343:63.0 344:57.0 345:82.0 346:90.0 347:89.0 348:284.0 349:154.0 350:83.0 351:72.0 352:80.0 353:65.0 354:77.0 355:53.0 356:57.0 357:34.0 358:67.0 359:48.0 360:62.0 361:62.0 362:80.0 363:147.0 364:96.0 365:76.0 366:71.0 367:75.0 368:58.0 369:85.0 370:66.0 371:74.0 372:67.0 373:38.0 374:86.0 375:60.0 376:74.0 377:57.0 378:45.0 379:70.0 380:62.0 381:85.0 382:74.0 383:76.0 384:68.0 385:84.0 386:62.0 387:64.0 388:51.0 389:57.0 390:75.0 391:65.0 392:69.0 393:69.0 394:74.0 395:67.0 396:74.0 397:41.0 398:71.0 399:64.0 400:54.0 401:51.0 402:37.0 403:45.0 404:70.0 405:60.0 406:77.0 407:76.0 408:70.0 409:71.0 410:74.0 411:79.0 412:67.0 413:74.0 414:70.0 415:64.0 416:53.0 417:68.0 418:68.0 419:75.0 420:71.0 421:84.0 422:51.0 423:63.0 424:73.0 425:84.0 426:60.0 427:71.0 428:51.0 429:69.0 430:74.0 431:75.0 432:50.0 433:64.0 434:50.0 435:63.0 436:68.0 437:54.0 438:44.0 439:61.0 440:58.0 441:67.0 442:76.0 443:77.0 444:67.0 445:69.0 446:89.0 447:166.0 448:81.0 449:65.0 450:95.0 451:45.0 452:72.0 453:63.0 454:65.0 455:57.0 456:74.0 457:63.0 458:73.0 459:62.0 460:53.0 461:66.0 462:67.0 463:55.0 464:43.0 465:77.0 466:75.0 467:65.0 468:56.0 469:75.0 470:63.0 471:67.0 472:56.0 473:52.0 474:83.0 475:68.0 476:68.0 477:65.0 478:76.0 479:71.0 480:70.0 481:58.0 482:48.0 483:65.0 484:78.0 485:64.0 486:58.0 487:68.0 488:55.0 489:66.0 490:56.0 491:76.0 492:63.0 493:70.0 494:60.0 495:60.0 496:55.0 497:69.0 498:63.0 499:54.0 500:67.0	33032	C00025	WHUUTDBJXJRKMK-VKHMYHEASA-N
glutamic acid	529100	246	28	85:1143.0 86:983.0 87:725.0 88:453.0 89:313.0 90:36.0 91:51.0 95:189.0 96:269.0 97:224.0 98:467.0 99:626.0 100:5243.0 101:1252.0 102:493.0 103:1043.0 104:79.0 105:259.0 108:335.0 109:58.0 110:448.0 111:44.0 112:737.0 113:669.0 114:1398.0 115:911.0 116:669.0 117:712.0 118:217.0 119:303.0 120:26.0 122:179.0 123:41.0 125:90.0 126:202.0 127:190.0 128:17149.0 129:3445.0 130:1476.0 131:1330.0 132:969.0 133:3394.0 134:466.0 135:117.0 139:66.0 140:2017.0 141:344.0 142:289.0 143:479.0 144:208.0 145:181.0 146:73.0 147:12395.0 148:1869.0 149:2656.0 150:257.0 151:102.0 152:182.0 153:58.0 154:124.0 155:158.0 156:9249.0 157:1356.0 158:1273.0 159:344.0 160:91.0 161:30.0 163:60.0 164:48.0 165:46.0 168:93.0 170:90.0 172:163.0 173:126.0 174:375.0 175:16.0 176:12.0 177:67.0 179:59.0 180:166.0 184:7.0 185:48.0 186:82.0 188:139.0 189:92.0 190:42.0 191:50.0 192:24.0 195:102.0 196:48.0 197:42.0 199:41.0 200:39.0 202:206.0 203:133.0 204:691.0 205:186.0 206:69.0 214:316.0 216:158.0 218:917.0 219:152.0 220:106.0 221:127.0 228:111.0 229:56.0 230:3305.0 231:516.0 232:210.0 234:35.0 241:24.0 242:12.0 245:258.0 246:17742.0 247:3507.0 248:1253.0 249:165.0 254:76.0 258:309.0 259:1.0 274:179.0 276:36.0 279:16.0 285:15.0 289:9.0 294:13.0 299:51.0 302:15.0 304:18.0 307:61.0 320:6.0 321:42.0 324:8.0 332:17.0 348:537.0 349:201.0 350:27.0 363:189.0 365:57.0 380:18.0 392:22.0 402:24.0 403:14.0 405:16.0 447:18.0 468:17.0 489:19.0 491:13.0	33032	C00025	WHUUTDBJXJRKMK-VKHMYHEASA-N
glucose-6-phosphate major	529100	246	28	85:1143.0 86:983.0 87:725.0 88:453.0 89:313.0 90:36.0 91:51.0 95:189.0 96:269.0 97:224.0 98:467.0 99:626.0 100:5243.0 101:1252.0 102:493.0 103:1043.0 104:79.0 105:259.0 108:335.0 109:58.0 110:448.0 111:44.0 112:737.0 113:669.0 114:1398.0 115:911.0 116:669.0 117:712.0 118:217.0 119:303.0 120:26.0 122:179.0 123:41.0 125:90.0 126:202.0 127:190.0 128:17149.0 129:3445.0 130:1476.0 131:1330.0 132:969.0 133:3394.0 134:466.0 135:117.0 139:66.0 140:2017.0 141:344.0 142:289.0 143:479.0 144:208.0 145:181.0 146:73.0 147:12395.0 148:1869.0 149:2656.0 150:257.0 151:102.0 152:182.0 153:58.0 154:124.0 155:158.0 156:9249.0 157:1356.0 158:1273.0 159:344.0 160:91.0 161:30.0 163:60.0 164:48.0 165:46.0 168:93.0 170:90.0 172:163.0 173:126.0 174:375.0 175:16.0 176:12.0 177:67.0 179:59.0 180:166.0 184:7.0 185:48.0 186:82.0 188:139.0 189:92.0 190:42.0 191:50.0 192:24.0 195:102.0 196:48.0 197:42.0 199:41.0 200:39.0 202:206.0 203:133.0 204:691.0 205:186.0 206:69.0 214:316.0 216:158.0 218:917.0 219:152.0 220:106.0 221:127.0 228:111.0 229:56.0 230:3305.0 231:516.0 232:210.0 234:35.0 241:24.0 242:12.0 245:258.0 246:17742.0 247:3507.0 248:1253.0 249:165.0 254:76.0 258:309.0 259:1.0 274:179.0 276:36.0 279:16.0 285:15.0 289:9.0 294:13.0 299:51.0 302:15.0 304:18.0 307:61.0 320:6.0 321:42.0 324:8.0 332:17.0 348:537.0 349:201.0 350:27.0 363:189.0 365:57.0 380:18.0 392:22.0 402:24.0 403:14.0 405:16.0 447:18.0 468:17.0 489:19.0 491:13.0	33032	C00025	WHUUTDBJXJRKMK-VKHMYHEASA-N
glucose	810287	387	296	85:591.0 86:125.0 87:230.0 89:1529.0 90:113.0 91:74.0 92:56.0 96:110.0 99:117.0 100:444.0 101:1245.0 102:434.0 103:1045.0 104:171.0 105:356.0 106:154.0 107:109.0 110:75.0 111:55.0 113:138.0 114:339.0 115:308.0 116:297.0 117:400.0 118:107.0 119:221.0 120:45.0 124:58.0 126:145.0 127:71.0 129:2122.0 130:618.0 131:783.0 133:2214.0 134:310.0 135:456.0 136:19.0 137:135.0 138:115.0 139:40.0 142:86.0 143:360.0 145:279.0 147:5009.0 148:755.0 149:587.0 150:102.0 151:178.0 152:18.0 154:80.0 155:76.0 157:1154.0 158:100.0 159:162.0 160:2812.0 161:575.0 162:149.0 165:73.0 167:58.0 168:23.0 169:49.0 172:20.0 174:74.0 177:47.0 181:196.0 183:41.0 184:28.0 185:34.0 186:167.0 189:316.0 190:94.0 191:434.0 192:71.0 193:159.0 195:227.0 199:9.0 200:33.0 201:52.0 203:100.0 204:293.0 205:197.0 207:344.0 208:92.0 209:96.0 211:1031.0 212:238.0 213:88.0 215:103.0 216:149.0 217:833.0 218:159.0 219:113.0 224:22.0 225:84.0 227:117.0 228:146.0 229:98.0 230:128.0 231:43.0 232:76.0 235:19.0 238:23.0 240:28.0 242:61.0 243:133.0 246:46.0 247:321.0 248:92.0 249:23.0 253:88.0 254:76.0 255:19.0 256:58.0 258:39.0 259:19.0 261:28.0 268:69.0 269:93.0 270:56.0 271:33.0 272:39.0 273:19.0 274:66.0 277:19.0 281:46.0 284:52.0 285:122.0 287:20.0 288:40.0 289:30.0 290:26.0 291:43.0 298:102.0 299:2532.0 300:440.0 301:327.0 302:82.0 308:13.0 313:51.0 314:92.0 315:1001.0 316:293.0 317:164.0 318:57.0 321:21.0 325:21.0 330:25.0 331:93.0 332:107.0 333:49.0 341:101.0 342:59.0 344:17.0 351:45.0 357:789.0 358:129.0 359:111.0 360:42.0 365:29.0 369:8.0 370:39.0 372:18.0 373:74.0 374:9.0 380:19.0 386:286.0 387:2513.0 388:973.0 389:406.0 390:72.0 395:25.0 423:12.0 427:17.0 429:34.0 431:22.0 433:33.0 434:22.0 461:24.0 467:19.0 470:57.0 471:209.0 472:106.0 493:14.0	439427	C01172	NBSCHQHZLSJFNQ-VFUOTHLCSA-N
gluconic acid	659798	319	22	85:955.0 86:739.0 87:1963.0 88:1249.0 89:23654.0 90:1741.0 91:1135.0 94:110.0 95:64.0 96:681.0 97:924.0 98:177.0 99:1302.0 100:4269.0 101:5985.0 102:2628.0 103:55876.0 104:5298.0 105:6003.0 106:471.0 107:134.0 108:44.0 109:106.0 110:151.0 111:715.0 112:295.0 113:1157.0 114:1065.0 115:1902.0 116:1693.0 117:24869.0 118:2407.0 119:3013.0 120:325.0 121:179.0 122:26.0 125:71.0 126:224.0 127:784.0 128:764.0 129:26818.0 130:4097.0 131:8107.0 132:1183.0 133:20675.0 134:2878.0 135:1403.0 136:88.0 137:88.0 138:128.0 139:78.0 140:168.0 141:461.0 142:600.0 143:3011.0 144:391.0 145:752.0 146:298.0 147:74365.0 148:11914.0 149:7215.0 150:643.0 151:308.0 152:144.0 153:106.0 154:234.0 155:230.0 156:167.0 157:15880.0 158:2265.0 159:1354.0 160:26476.0 161:4855.0 162:1167.0 163:1980.0 164:353.0 165:173.0 166:66.0 167:41.0 168:218.0 169:875.0 170:314.0 171:300.0 172:779.0 173:653.0 174:336.0 175:957.0 176:247.0 177:1348.0 178:344.0 179:133.0 180:209.0 181:33.0 182:242.0 183:163.0 184:97.0 185:254.0 186:673.0 187:389.0 188:291.0 189:6007.0 190:1558.0 191:2460.0 192:417.0 193:292.0 195:60.0 196:246.0 197:91.0 198:134.0 199:66.0 200:234.0 201:1318.0 202:313.0 203:888.0 204:5053.0 205:33730.0 206:6322.0 207:3539.0 208:472.0 209:199.0 210:200.0 213:53.0 214:817.0 215:292.0 216:400.0 217:15616.0 218:2944.0 219:1198.0 220:326.0 221:1077.0 222:246.0 223:158.0 224:41.0 226:71.0 227:64.0 228:170.0 229:3566.0 230:982.0 231:1293.0 232:448.0 233:1580.0 234:523.0 235:1031.0 236:130.0 237:100.0 238:55.0 239:51.0 240:176.0 241:34.0 242:333.0 243:368.0 244:344.0 245:388.0 246:375.0 247:193.0 248:65.0 249:99.0 250:67.0 251:20.0 254:44.0 255:84.0 256:91.0 257:62.0 258:63.0 259:196.0 260:89.0 261:79.0 262:148.0 263:54.0 264:75.0 265:142.0 266:27.0 267:73.0 268:390.0 269:229.0 270:150.0 271:74.0 272:56.0 273:568.0 274:363.0 275:124.0 276:89.0 277:829.0 278:385.0 279:183.0 280:104.0 281:55.0 282:35.0 283:33.0 285:77.0 288:42.0 289:54.0 290:40.0 291:1057.0 292:312.0 293:179.0 294:59.0 295:51.0 297:42.0 299:61.0 300:246.0 302:56.0 304:108.0 305:648.0 306:254.0 307:702.0 308:154.0 309:105.0 311:48.0 312:21.0 316:37.0 317:71.0 318:429.0 319:19404.0 320:5891.0 321:2652.0 322:624.0 323:182.0 324:34.0 325:32.0 327:46.0 328:35.0 331:96.0 332:37.0 333:95.0 337:160.0 338:50.0 339:22.0 341:25.0 342:53.0 343:73.0 344:108.0 345:74.0 347:146.0 349:60.0 351:49.0 358:30.0 365:62.0 366:39.0 372:18.0 376:127.0 378:55.0 384:34.0 388:28.0 391:19.0 392:28.0 406:24.0 411:63.0 413:45.0 419:18.0 420:29.0 426:32.0 427:27.0 429:20.0 437:52.0 439:41.0 442:51.0 446:32.0 447:58.0 448:29.0 449:37.0 450:19.0 453:25.0 459:30.0 461:36.0 462:37.0 467:17.0 475:36.0 487:19.0 496:50.0	64689	C00221	WQZGKKKJIJFFOK-VFUOTHLCSA-N
galacturonic acid	693148	333	7501	87:39.0 89:155.0 99:15.0 100:306.0 101:268.0 102:393.0 103:2729.0 104:264.0 105:196.0 109:2.0 111:2.0 113:144.0 116:8.0 117:1117.0 118:12.0 127:30.0 129:1186.0 130:285.0 131:546.0 132:183.0 133:997.0 134:13.0 137:1.0 139:7.0 140:38.0 141:4.0 142:28.0 143:746.0 144:263.0 145:25.0 147:6161.0 148:1144.0 149:642.0 150:39.0 151:46.0 153:74.0 154:66.0 155:3.0 157:599.0 159:89.0 160:27.0 161:88.0 164:14.0 166:16.0 168:50.0 169:102.0 170:4.0 171:328.0 172:130.0 175:132.0 177:22.0 178:40.0 182:6.0 185:1.0 188:12.0 189:815.0 190:148.0 191:208.0 193:71.0 197:104.0 198:5.0 199:1.0 201:22.0 203:114.0 204:678.0 205:1272.0 206:309.0 207:153.0 215:154.0 216:154.0 217:1887.0 218:850.0 219:423.0 220:71.0 221:320.0 222:33.0 223:25.0 229:303.0 230:25.0 231:111.0 232:35.0 233:19.0 237:35.0 239:19.0 241:5.0 243:104.0 245:193.0 246:73.0 247:73.0 248:14.0 249:29.0 255:37.0 257:64.0 258:26.0 259:98.0 260:22.0 261:78.0 263:68.0 265:70.0 266:34.0 267:19.0 268:3.0 269:65.0 270:10.0 272:22.0 273:46.0 274:12.0 276:11.0 277:318.0 278:173.0 279:93.0 280:26.0 281:20.0 283:7.0 284:49.0 288:4.0 289:16.0 290:3.0 291:100.0 292:1494.0 293:519.0 294:243.0 295:26.0 296:7.0 301:14.0 303:27.0 304:17.0 305:815.0 306:266.0 307:361.0 308:64.0 311:12.0 314:7.0 315:22.0 316:15.0 317:16.0 318:18.0 319:562.0 320:339.0 321:186.0 322:55.0 323:11.0 324:38.0 329:25.0 331:215.0 332:100.0 333:1763.0 334:520.0 335:265.0 336:75.0 337:8.0 340:12.0 343:10.0 344:4.0 345:101.0 346:36.0 347:50.0 348:10.0 351:12.0 359:285.0 360:69.0 361:70.0 364:15.0 365:10.0 366:1.0 369:2.0 370:9.0 372:17.0 379:34.0 380:3.0 381:48.0 388:24.0 389:10.0 391:5.0 392:24.0 393:48.0 394:44.0 395:9.0 397:7.0 401:30.0 405:52.0 406:7.0 408:48.0 410:4.0 412:2.0 413:5.0 414:6.0 417:5.0 419:12.0 422:34.0 423:221.0 424:45.0 425:30.0 427:8.0 432:11.0 433:162.0 434:47.0 435:128.0 436:34.0 437:42.0 438:27.0 440:3.0 443:2.0 444:20.0 445:24.0 446:8.0 449:1.0 451:28.0 452:10.0 453:10.0 454:10.0 455:49.0 464:13.0 476:2.0 478:10.0 479:4.0 480:10.0 482:20.0	6857417	C00800	RGHNJXZEOKUKBD-QTBDOELSSA-N
fumaric acid	678231	333	100864	85:3328.0 86:2445.0 87:3603.0 88:782.0 89:44008.0 90:3639.0 91:1843.0 92:220.0 93:222.0 94:157.0 95:157.0 96:1298.0 97:221.0 98:406.0 99:3894.0 100:6033.0 101:6202.0 102:10253.0 103:49613.0 104:5451.0 105:11641.0 106:429.0 107:431.0 110:178.0 111:1089.0 112:378.0 113:1562.0 114:2950.0 115:3002.0 116:2707.0 117:7878.0 118:852.0 119:4280.0 120:391.0 121:279.0 122:70.0 123:112.0 126:1010.0 127:2315.0 128:1160.0 129:10439.0 130:6406.0 131:14960.0 132:2263.0 133:33298.0 134:4788.0 135:2625.0 136:184.0 137:175.0 138:92.0 139:144.0 140:340.0 141:871.0 142:1325.0 143:36229.0 144:3760.0 145:3095.0 146:538.0 147:114490.0 148:18557.0 149:12912.0 150:1286.0 151:783.0 152:326.0 153:97.0 154:388.0 155:452.0 156:529.0 157:1593.0 158:1474.0 159:1215.0 160:51949.0 161:7219.0 162:2100.0 163:4299.0 164:675.0 165:393.0 166:116.0 168:384.0 169:267.0 170:397.0 171:12004.0 172:3611.0 173:1921.0 174:714.0 175:1862.0 176:387.0 177:1496.0 178:283.0 179:209.0 180:80.0 181:73.0 182:598.0 183:692.0 184:316.0 185:330.0 186:291.0 187:694.0 188:437.0 189:20803.0 190:4781.0 191:7956.0 192:739.0 193:882.0 194:134.0 195:70.0 197:108.0 198:93.0 199:196.0 200:344.0 201:596.0 202:278.0 203:872.0 204:8685.0 205:4099.0 206:1294.0 207:2182.0 208:439.0 209:219.0 210:365.0 211:126.0 213:94.0 214:1473.0 215:1076.0 216:520.0 217:14838.0 218:2768.0 219:9914.0 220:2119.0 221:5248.0 222:1055.0 223:542.0 224:77.0 225:109.0 226:22.0 227:99.0 228:347.0 229:955.0 230:751.0 231:2005.0 232:776.0 233:1488.0 234:536.0 235:986.0 236:307.0 237:226.0 238:143.0 239:103.0 240:370.0 241:195.0 242:342.0 244:43.0 245:2995.0 246:957.0 247:529.0 248:324.0 249:177.0 250:46.0 251:76.0 254:160.0 255:80.0 256:524.0 258:108.0 259:252.0 260:102.0 261:421.0 262:328.0 263:325.0 264:122.0 265:247.0 266:99.0 267:80.0 268:100.0 269:69.0 270:131.0 272:89.0 273:212.0 274:675.0 275:335.0 276:146.0 277:2469.0 278:933.0 279:393.0 280:62.0 281:107.0 282:296.0 283:81.0 284:114.0 285:70.0 286:56.0 287:282.0 288:252.0 289:216.0 290:124.0 291:1662.0 292:13532.0 293:4234.0 294:1802.0 295:449.0 296:107.0 297:37.0 298:76.0 300:39.0 301:29.0 302:125.0 303:161.0 304:392.0 305:6397.0 306:2544.0 307:1274.0 308:391.0 309:129.0 310:51.0 311:36.0 314:350.0 315:124.0 316:119.0 317:186.0 318:860.0 319:876.0 320:288.0 321:539.0 322:178.0 323:140.0 325:45.0 326:26.0 328:243.0 329:162.0 330:51.0 331:165.0 332:1726.0 333:65850.0 334:22939.0 335:10829.0 336:2313.0 337:869.0 338:244.0 339:82.0 340:23.0 344:172.0 345:873.0 346:363.0 347:475.0 348:123.0 349:99.0 351:69.0 352:71.0 353:25.0 356:12.0 357:24.0 358:35.0 360:184.0 361:598.0 362:137.0 363:91.0 364:99.0 365:51.0 366:31.0 367:134.0 368:68.0 369:11.0 371:29.0 372:21.0 373:39.0 376:78.0 377:97.0 379:123.0 380:65.0 381:40.0 382:32.0 385:28.0 387:31.0 388:101.0 389:78.0 391:39.0 392:54.0 393:895.0 394:529.0 395:331.0 396:129.0 397:30.0 399:41.0 401:19.0 403:64.0 404:86.0 405:39.0 407:35.0 409:36.0 418:195.0 419:542.0 420:249.0 421:98.0 422:276.0 423:2381.0 424:980.0 425:483.0 426:198.0 435:106.0 436:82.0 439:15.0 447:48.0 448:25.0 450:51.0 451:230.0 452:98.0 453:79.0 454:32.0 455:14.0 457:29.0 458:23.0 459:12.0 462:16.0 467:19.0 469:19.0 477:30.0 479:36.0 480:75.0 482:21.0 498:11.0 499:12.0	441476	C08348	AEMOLEFTQBMNLQ-DTEWXJGMSA-N
fucose	390016	245	14755	85:387.0 86:38.0 87:9.0 88:13.0 89:36.0 91:8.0 92:19.0 93:21.0 94:2.0 95:36.0 96:23.0 97:35.0 98:167.0 99:149.0 100:30.0 101:19.0 102:3.0 103:106.0 104:6.0 105:54.0 106:32.0 108:1.0 109:14.0 111:16.0 113:179.0 114:8.0 115:714.0 116:73.0 117:197.0 118:25.0 119:46.0 120:15.0 121:3.0 122:5.0 123:4.0 125:11.0 126:132.0 127:348.0 128:131.0 129:57.0 130:40.0 131:175.0 132:35.0 133:1168.0 134:224.0 135:100.0 136:12.0 137:6.0 138:8.0 141:18.0 142:55.0 143:1712.0 144:150.0 145:69.0 146:7.0 147:5815.0 148:846.0 149:796.0 150:64.0 151:47.0 154:4.0 155:552.0 156:86.0 157:260.0 158:30.0 159:37.0 160:2.0 161:3.0 162:3.0 164:5.0 168:7.0 169:12.0 170:74.0 171:104.0 172:5.0 173:62.0 175:2.0 181:5.0 183:14.0 184:23.0 185:11.0 186:8.0 187:12.0 188:2.0 189:8.0 191:7.0 192:9.0 196:1.0 198:2.0 200:9.0 201:46.0 202:13.0 203:6.0 205:4.0 206:9.0 208:1.0 211:1.0 212:2.0 214:4.0 215:36.0 216:10.0 217:271.0 218:72.0 219:15.0 220:2.0 221:14.0 222:6.0 223:4.0 225:3.0 228:1.0 229:5.0 230:6.0 231:2.0 232:8.0 234:10.0 236:5.0 237:2.0 238:2.0 239:3.0 240:4.0 241:6.0 242:25.0 243:5.0 244:25.0 245:6144.0 246:1209.0 247:492.0 248:77.0 249:8.0 250:5.0 251:13.0 252:2.0 253:6.0 254:6.0 255:2.0 256:8.0 258:4.0 259:12.0 260:9.0 261:2.0 263:1.0 264:6.0 265:3.0 266:4.0 269:2.0 270:3.0 272:4.0 273:6.0 275:1.0 276:3.0 277:3.0 279:5.0 280:19.0 281:7.0 283:19.0 284:2.0 285:7.0 287:1.0 288:2.0 290:2.0 291:7.0 296:3.0 297:3.0 298:2.0 299:1.0 300:7.0 301:5.0 302:1.0 304:3.0 305:5.0 306:4.0 307:14.0 308:6.0 310:2.0 311:4.0 312:5.0 313:5.0 315:5.0 316:3.0 317:1.0 318:5.0 319:1.0 320:6.0 322:1.0 323:10.0 325:12.0 327:9.0 328:3.0 332:1.0 334:2.0 335:9.0 336:2.0 338:3.0 339:3.0 340:6.0 341:3.0 342:1.0 343:2.0 344:6.0 346:5.0 347:1.0 351:2.0 352:3.0 355:1.0 358:6.0 361:2.0 362:11.0 365:9.0 366:4.0 368:3.0 369:3.0 370:1.0 372:7.0 373:6.0 375:8.0 376:4.0 377:3.0 378:8.0 379:2.0 380:11.0 382:2.0 383:1.0 385:3.0 386:1.0 387:1.0 388:2.0 392:8.0 393:1.0 395:2.0 398:2.0 399:3.0 400:7.0 401:1.0 402:4.0 403:5.0 404:2.0 405:9.0 406:5.0 407:12.0 408:3.0 409:4.0 410:4.0 412:3.0 413:4.0 416:3.0 417:1.0 419:2.0 420:5.0 421:14.0 422:2.0 423:1.0 424:10.0 425:2.0 426:6.0 428:1.0 431:9.0 432:7.0 434:8.0 436:2.0 437:4.0 438:3.0 439:8.0 440:11.0 441:3.0 442:3.0 443:1.0 444:2.0 446:2.0 448:10.0 449:5.0 450:1.0 452:5.0 454:5.0 455:8.0 456:6.0 457:2.0 459:9.0 460:1.0 461:2.0 464:8.0 465:3.0 466:2.0 468:1.0 469:10.0 470:6.0 471:13.0 472:2.0 473:1.0 474:7.0 475:3.0 476:5.0 477:3.0 478:6.0 480:8.0 481:7.0 482:12.0 483:3.0 484:3.0 487:11.0 488:2.0 489:2.0 490:3.0 491:16.0 495:1.0 497:1.0 498:4.0 500:7.0	444972	C00122	VZCYOOQTPOCHFL-OWOJBTEDSA-N
fructose	578299	160	3009	85:191.0 89:328.0 91:5.0 98:6.0 100:250.0 101:182.0 103:132.0 105:64.0 107:33.0 117:5349.0 118:423.0 119:197.0 127:28.0 129:429.0 130:344.0 131:248.0 133:363.0 134:138.0 143:112.0 147:658.0 148:60.0 159:12.0 160:926.0 161:309.0 162:4.0 171:31.0 174:36.0 189:39.0 191:27.0 204:79.0 205:9.0 206:19.0 217:28.0 219:124.0 223:10.0 231:37.0 233:151.0 235:13.0 277:238.0 278:54.0 293:13.0 299:12.0 321:80.0 332:5.0 342:6.0 356:8.0 365:2.0 459:5.0 468:1.0 475:10.0	439650	C02095	SHZGCJCMOBCMKK-FPRJBGLDSA-N
ethanolamine	641863	307	50366	86:65.0 87:79.0 88:18.0 89:2281.0 90:143.0 99:37.0 100:388.0 101:537.0 102:77.0 103:13851.0 104:1258.0 105:563.0 113:20.0 114:164.0 115:201.0 117:1833.0 118:120.0 119:138.0 122:14.0 125:109.0 128:143.0 129:782.0 130:84.0 131:499.0 133:1810.0 134:211.0 135:10.0 136:17.0 142:22.0 143:105.0 145:56.0 147:4583.0 148:705.0 149:481.0 150:25.0 151:26.0 156:27.0 157:146.0 159:19.0 163:118.0 167:3.0 171:41.0 172:378.0 173:354.0 174:56.0 175:98.0 177:82.0 181:29.0 183:2.0 186:52.0 187:17.0 188:58.0 189:581.0 190:83.0 191:354.0 192:83.0 201:192.0 204:349.0 205:530.0 206:140.0 207:147.0 214:54.0 216:28.0 217:4838.0 218:1054.0 219:246.0 220:54.0 221:79.0 222:26.0 230:27.0 231:127.0 232:22.0 233:5.0 240:7.0 242:20.0 244:75.0 246:20.0 247:10.0 249:18.0 255:25.0 256:30.0 257:13.0 260:62.0 262:11.0 264:16.0 265:2.0 266:6.0 276:28.0 277:296.0 278:135.0 279:11.0 281:19.0 288:28.0 290:36.0 291:77.0 292:22.0 293:17.0 294:4.0 300:10.0 302:20.0 303:16.0 304:17.0 305:15.0 306:102.0 307:1260.0 308:255.0 309:194.0 310:94.0 311:1.0 312:31.0 314:16.0 315:22.0 316:23.0 318:1.0 319:11.0 323:10.0 324:9.0 331:8.0 332:15.0 333:18.0 334:30.0 335:83.0 336:44.0 337:28.0 338:12.0 339:9.0 340:13.0 341:7.0 342:10.0 345:11.0 346:2.0 347:9.0 349:10.0 350:19.0 354:8.0 356:7.0 357:2.0 364:167.0 369:22.0 370:1.0 371:9.0 373:9.0 375:15.0 376:3.0 380:5.0 385:3.0 388:4.0 395:10.0 397:9.0 398:15.0 399:3.0 400:1.0 403:24.0 405:30.0 407:7.0 408:12.0 412:13.0 414:4.0 419:18.0 421:18.0 423:8.0 424:11.0 425:14.0 426:6.0 427:14.0 431:14.0 432:7.0 433:10.0 435:13.0 440:5.0 442:10.0 449:1.0 450:3.0 457:2.0 458:1.0 460:9.0 463:1.0 466:9.0 467:11.0 469:8.0 470:20.0 478:5.0 482:2.0 488:6.0 499:14.0	439709	C02336	RFSUNEUAIZKAJO-ARQDHWQXSA-N
dehydroascorbic acid	340131	174	34038	85:2177.0 86:29106.0 87:32519.0 88:1763.0 89:1613.0 90:563.0 91:615.0 92:128.0 93:152.0 94:199.0 95:194.0 96:507.0 97:186.0 98:1830.0 99:14682.0 100:37802.0 101:6581.0 102:5163.0 103:2970.0 104:502.0 105:2720.0 106:493.0 107:437.0 108:11.0 109:129.0 110:300.0 111:398.0 112:749.0 113:1377.0 114:5154.0 115:2452.0 116:3224.0 117:4523.0 118:1766.0 119:1509.0 120:325.0 122:183.0 123:81.0 124:175.0 125:118.0 128:263.0 129:813.0 130:4956.0 131:5254.0 132:6719.0 133:10697.0 134:2182.0 135:1038.0 137:313.0 138:81.0 139:763.0 140:25.0 141:290.0 142:455.0 143:490.0 144:948.0 145:434.0 146:1699.0 147:42062.0 148:9317.0 149:5211.0 150:724.0 151:374.0 152:263.0 153:210.0 154:181.0 155:1386.0 156:444.0 157:450.0 158:1594.0 159:783.0 160:288.0 161:612.0 162:143.0 163:479.0 165:152.0 166:381.0 167:766.0 168:684.0 169:156.0 170:258.0 171:5165.0 172:1934.0 173:3426.0 174:71497.0 175:14098.0 176:6171.0 177:1144.0 178:411.0 180:422.0 181:135.0 182:459.0 183:259.0 184:347.0 185:413.0 186:386.0 187:541.0 188:1455.0 189:10932.0 190:2328.0 191:2548.0 192:876.0 193:808.0 194:175.0 195:816.0 196:429.0 197:166.0 198:16.0 199:323.0 200:178.0 201:78.0 202:77.0 203:545.0 205:1119.0 206:487.0 207:270.0 208:344.0 209:236.0 210:137.0 211:360.0 212:271.0 213:123.0 215:79.0 216:12.0 218:3.0 233:34.0 237:22.0 241:1.0 245:231.0 246:143.0 247:35.0 257:1.0 261:54.0 262:1519.0 263:318.0 264:89.0 265:10.0 266:17.0 276:192.0 286:27.0 287:4.0 296:5.0 299:1102.0 300:81.0 301:8.0 305:13.0 312:2.0 327:1.0 328:1.0 331:1.0 368:16.0 376:14.0 414:6.0 446:3.0 462:22.0 475:1.0 482:7.0	700	C00189	HZAXFHJVJLSVMW-UHFFFAOYSA-N
cystine	632888	173	100880	85:188.0 86:168.0 87:206.0 89:358.0 92:24.0 94:58.0 95:53.0 97:62.0 98:21.0 99:95.0 101:2206.0 102:138.0 103:2933.0 104:214.0 105:82.0 106:43.0 109:49.0 111:49.0 112:45.0 113:298.0 115:490.0 116:700.0 117:1536.0 118:190.0 119:111.0 122:28.0 125:67.0 129:3581.0 130:165.0 131:1327.0 132:276.0 133:865.0 134:120.0 135:30.0 136:36.0 143:376.0 145:40.0 147:5252.0 148:1031.0 149:710.0 150:75.0 151:60.0 152:17.0 153:16.0 155:18.0 157:61.0 158:24.0 159:99.0 169:57.0 170:16.0 171:30.0 173:6977.0 174:235.0 175:378.0 177:67.0 178:29.0 181:14.0 186:36.0 187:151.0 189:231.0 199:36.0 203:613.0 205:364.0 206:127.0 208:22.0 213:21.0 215:402.0 216:39.0 217:344.0 218:93.0 219:248.0 220:11.0 225:57.0 229:70.0 231:92.0 233:13.0 238:44.0 239:29.0 245:762.0 246:226.0 247:354.0 248:104.0 249:42.0 252:27.0 257:23.0 258:50.0 261:46.0 262:10.0 263:8.0 266:18.0 270:21.0 271:46.0 276:34.0 277:56.0 285:39.0 290:26.0 292:39.0 294:17.0 305:977.0 306:160.0 308:59.0 310:12.0 311:20.0 312:18.0 313:48.0 314:35.0 315:11.0 317:13.0 319:19.0 320:20.0 321:23.0 322:50.0 323:28.0 324:19.0 325:38.0 326:43.0 327:46.0 328:17.0 329:41.0 331:28.0 334:53.0 335:72.0 337:71.0 340:19.0 343:61.0 344:31.0 347:28.0 348:47.0 350:18.0 351:13.0 352:24.0 353:40.0 355:61.0 357:38.0 359:17.0 362:17.0 370:40.0 371:11.0 376:15.0 383:30.0 385:23.0 393:90.0 398:27.0 401:12.0 413:18.0 415:15.0 418:16.0 420:14.0 425:38.0 426:55.0 428:21.0 438:33.0 440:38.0 446:26.0 457:50.0 462:26.0 464:8.0 470:18.0 478:52.0 480:34.0 483:45.0 484:34.0 486:27.0 487:44.0 490:28.0 491:42.0 493:42.0 495:42.0 500:46.0	440667	C05422	SBJKKFFYIZUCET-JLAZNSOCSA-N
cysteine	804619	218	94	85:108.0 86:247.0 87:139.0 88:76.0 89:69.0 91:149.0 92:44.0 93:30.0 95:38.0 98:79.0 99:84.0 100:3048.0 101:429.0 102:207.0 103:131.0 104:31.0 109:39.0 111:37.0 114:248.0 115:750.0 116:370.0 117:152.0 118:99.0 119:32.0 120:118.0 121:41.0 122:20.0 128:86.0 129:101.0 130:257.0 131:402.0 132:617.0 133:343.0 134:123.0 135:57.0 143:27.0 144:115.0 145:43.0 146:3584.0 147:1813.0 148:1380.0 149:261.0 156:21.0 157:29.0 158:55.0 160:66.0 167:29.0 172:110.0 173:20.0 174:87.0 178:272.0 179:44.0 188:147.0 194:27.0 195:18.0 201:20.0 202:50.0 203:99.0 205:31.0 207:52.0 216:208.0 218:3003.0 219:625.0 220:327.0 221:84.0 230:22.0 232:341.0 241:16.0 243:13.0 246:15.0 250:69.0 260:32.0 264:234.0 265:140.0 266:534.0 267:67.0 268:64.0 274:12.0 277:25.0 281:20.0 288:47.0 289:53.0 290:16.0 296:42.0 297:151.0 299:39.0 300:23.0 302:24.0 303:23.0 308:13.0 317:31.0 322:33.0 332:16.0 338:18.0 339:32.0 347:17.0 367:20.0 382:14.0 411:142.0 487:14.0	595	C01420	LEVWYRKDKASIDU-UHFFFAOYSA-N
creatinine	500158	220	65	86:175.0 90:83.0 91:341.0 97:81.0 98:68.0 100:3118.0 101:289.0 102:126.0 103:157.0 104:40.0 106:71.0 111:61.0 112:46.0 113:48.0 115:193.0 116:681.0 117:121.0 119:107.0 120:61.0 130:238.0 132:808.0 133:307.0 135:39.0 146:182.0 147:1274.0 149:187.0 163:84.0 172:22.0 204:108.0 217:15.0 218:2544.0 219:362.0 220:2803.0 221:383.0 222:297.0 223:28.0 231:29.0 232:38.0 262:21.0 287:23.0 301:27.0 304:25.0 312:12.0 322:14.0 325:41.0 330:18.0 336:30.0 348:15.0 365:12.0 377:21.0 394:15.0 399:20.0 404:21.0 406:19.0 409:25.0 439:20.0 449:26.0 465:33.0 480:25.0 495:26.0 499:25.0	5862	C00097	XUJNEKJLAYXESH-REOHCLBHSA-N
conduritol-beta-expoxide	502599	115	31	85:370.0 88:85.0 89:36.0 93:61.0 98:181.0 99:1414.0 100:9158.0 101:1232.0 103:128.0 108:34.0 111:15.0 113:594.0 114:567.0 115:27718.0 116:1868.0 118:47.0 124:34.0 130:931.0 134:91.0 135:38.0 136:59.0 139:101.0 142:85.0 143:10910.0 144:1070.0 147:1641.0 155:268.0 158:453.0 159:92.0 160:80.0 161:20.0 162:30.0 165:17.0 167:15.0 169:18.0 170:66.0 171:2993.0 172:140.0 173:285.0 174:113.0 175:26.0 176:37.0 177:19.0 178:18.0 179:22.0 181:27.0 183:40.0 185:83.0 186:60.0 187:655.0 188:221.0 189:99.0 190:40.0 191:21.0 194:26.0 197:24.0 199:144.0 202:39.0 203:34.0 205:8.0 206:46.0 210:37.0 211:18.0 212:28.0 213:79.0 215:275.0 216:120.0 217:64.0 218:14.0 219:27.0 220:29.0 225:28.0 226:126.0 227:75.0 229:62.0 231:19.0 233:24.0 237:17.0 240:68.0 247:20.0 255:22.0 256:36.0 257:61.0 258:27.0 259:23.0 262:21.0 263:18.0 277:28.0 285:23.0 290:27.0 293:19.0 294:26.0 297:13.0 303:15.0 309:16.0 312:25.0 313:34.0 314:787.0 315:277.0 316:131.0 317:12.0 319:17.0 321:17.0 326:22.0 327:21.0 329:1086.0 331:136.0 335:20.0 341:24.0 345:30.0 347:25.0 348:15.0 349:24.0 350:29.0 353:14.0 357:22.0 368:22.0 373:28.0 375:18.0 378:22.0 392:21.0 394:13.0 401:11.0 403:27.0 405:25.0 431:14.0 455:21.0 461:17.0 470:23.0 475:26.0 476:26.0 478:23.0 479:28.0 484:27.0 487:17.0 490:31.0 496:20.0 497:24.0	588	C00791	DDRJAANPRJIHGJ-UHFFFAOYSA-N
citrulline	701723	318	34065	85:102.0 86:7.0 88:11.0 93:17.0 95:84.0 99:141.0 100:46.0 101:367.0 102:34.0 103:1909.0 104:100.0 105:120.0 108:7.0 109:85.0 111:59.0 113:534.0 114:36.0 115:64.0 116:86.0 124:61.0 125:26.0 128:2.0 129:2049.0 130:323.0 131:745.0 132:109.0 133:2107.0 134:288.0 135:95.0 137:15.0 139:24.0 140:14.0 141:27.0 142:65.0 143:754.0 144:15.0 145:6.0 147:8476.0 148:1285.0 149:919.0 150:18.0 156:38.0 157:286.0 158:46.0 159:1.0 161:62.0 163:64.0 166:74.0 167:60.0 168:5.0 169:26.0 171:62.0 173:54.0 174:35.0 175:6.0 177:19.0 181:1.0 185:20.0 187:30.0 189:336.0 190:324.0 191:4137.0 192:632.0 193:377.0 194:45.0 201:4.0 203:121.0 204:2911.0 205:717.0 206:258.0 207:79.0 209:11.0 213:33.0 215:85.0 217:6134.0 218:1174.0 219:539.0 220:36.0 221:442.0 222:108.0 223:116.0 225:66.0 227:6.0 229:49.0 230:138.0 231:88.0 233:5.0 239:68.0 241:17.0 242:7.0 243:84.0 245:42.0 255:69.0 256:41.0 257:66.0 258:1.0 259:3.0 265:360.0 266:56.0 267:19.0 268:16.0 271:8.0 278:2.0 279:2.0 280:6.0 281:4.0 283:2.0 289:23.0 290:26.0 291:287.0 292:98.0 293:154.0 294:35.0 295:4.0 296:2.0 299:32.0 300:7.0 304:38.0 305:3747.0 306:1103.0 307:550.0 308:78.0 310:1.0 314:16.0 315:7.0 317:69.0 318:4932.0 319:1571.0 320:704.0 321:154.0 322:29.0 323:21.0 326:35.0 328:22.0 331:8.0 339:6.0 340:21.0 341:33.0 343:92.0 346:15.0 353:8.0 367:52.0 368:25.0 369:260.0 370:17.0 380:12.0 383:9.0 390:2.0 392:7.0 393:218.0 394:68.0 395:11.0 407:16.0 410:7.0 419:35.0 423:10.0 425:13.0 430:15.0 432:24.0 433:78.0 434:19.0 435:4.0 448:9.0 461:11.0 467:4.0 483:6.0 488:8.0 493:2.0 497:2.0	9989541		ZHMWOVGZCINIHW-SPHYCDKFSA-N
citric acid	621404	157	1712	85:138.0 86:318.0 89:143.0 90:82.0 91:114.0 92:81.0 95:62.0 97:103.0 98:473.0 99:700.0 100:1254.0 101:216.0 102:109.0 103:52.0 104:50.0 107:195.0 108:36.0 109:94.0 110:101.0 111:43.0 113:64.0 114:128.0 115:311.0 116:35.0 117:38.0 118:54.0 120:48.0 122:24.0 124:39.0 126:87.0 127:262.0 128:173.0 129:140.0 130:668.0 132:139.0 133:229.0 134:91.0 138:26.0 140:306.0 141:1077.0 142:2134.0 143:284.0 144:260.0 146:40.0 148:41.0 154:101.0 155:180.0 156:166.0 157:5040.0 158:728.0 159:259.0 160:31.0 161:5.0 166:124.0 168:45.0 169:63.0 170:68.0 171:389.0 172:369.0 173:104.0 178:23.0 183:59.0 185:5.0 187:198.0 188:55.0 193:561.0 199:41.0 205:66.0 208:143.0 215:8.0 216:163.0 218:204.0 220:99.0 231:23.0 240:17.0 241:1.0 244:154.0 245:45.0 250:177.0 254:65.0 255:17.0 256:1415.0 257:323.0 258:102.0 264:8.0 270:294.0 271:29.0 273:80.0 280:53.0 305:1.0 311:24.0 313:15.0 320:6.0 332:11.0 347:3.0 352:9.0 354:17.0 358:25.0 372:15.0 375:16.0 387:43.0 401:34.0 449:23.0 451:16.0 462:17.0 484:2.0	9750	C00327	RHGKLRLOHDJJDR-BYPYZUCNSA-N
cis-gondoic acid	617342	273	288	85:108.0 87:167.0 88:92.0 89:136.0 92:58.0 93:86.0 95:193.0 96:108.0 97:78.0 99:605.0 100:143.0 101:223.0 102:92.0 103:336.0 104:70.0 105:58.0 109:24.0 110:55.0 111:256.0 112:15.0 114:87.0 115:639.0 116:312.0 117:522.0 118:105.0 119:62.0 120:32.0 124:17.0 125:53.0 126:49.0 127:177.0 128:22.0 129:915.0 131:952.0 132:92.0 133:1929.0 134:60.0 135:258.0 136:35.0 137:44.0 139:90.0 140:83.0 141:331.0 142:86.0 143:477.0 144:77.0 145:76.0 146:47.0 147:10067.0 148:1778.0 149:1131.0 150:225.0 151:7.0 152:37.0 153:16.0 155:64.0 156:38.0 157:237.0 158:61.0 159:72.0 160:57.0 161:96.0 162:22.0 163:183.0 164:27.0 165:59.0 166:35.0 167:23.0 168:16.0 169:129.0 170:11.0 171:168.0 172:64.0 173:128.0 174:50.0 175:66.0 177:28.0 178:42.0 179:36.0 182:29.0 183:1284.0 184:180.0 185:362.0 186:68.0 187:31.0 188:26.0 189:120.0 190:135.0 191:107.0 192:45.0 193:28.0 195:34.0 196:25.0 197:16.0 198:22.0 199:13.0 200:24.0 201:86.0 202:21.0 204:64.0 205:91.0 207:168.0 210:13.0 211:1318.0 212:188.0 213:146.0 215:221.0 217:281.0 218:68.0 221:479.0 222:99.0 223:38.0 227:35.0 228:49.0 229:92.0 230:87.0 231:131.0 233:43.0 234:40.0 237:17.0 240:19.0 242:17.0 243:20.0 245:53.0 246:24.0 247:19.0 249:25.0 250:23.0 253:19.0 256:18.0 257:581.0 259:94.0 260:49.0 262:16.0 267:28.0 268:44.0 269:27.0 271:44.0 272:64.0 273:4585.0 274:923.0 275:418.0 276:93.0 277:45.0 278:30.0 279:22.0 283:37.0 285:183.0 287:95.0 289:27.0 290:23.0 292:21.0 298:25.0 300:27.0 301:92.0 302:68.0 303:84.0 304:55.0 305:240.0 306:21.0 307:23.0 308:16.0 312:30.0 320:6.0 322:31.0 325:26.0 326:12.0 329:18.0 330:24.0 331:44.0 332:21.0 335:42.0 337:12.0 343:20.0 346:38.0 347:722.0 348:178.0 349:50.0 350:35.0 355:20.0 356:13.0 358:12.0 363:419.0 364:156.0 365:44.0 367:29.0 370:19.0 374:37.0 375:555.0 376:155.0 379:17.0 396:37.0 400:33.0 407:23.0 420:20.0 423:23.0 429:17.0 437:28.0 439:31.0 448:42.0 449:41.0 450:16.0 452:31.0 455:26.0 456:19.0 457:27.0 459:32.0 461:28.0 462:28.0 464:32.0 465:80.0 467:9.0 469:42.0 472:23.0 473:25.0 474:23.0 476:34.0 477:20.0 482:28.0 486:35.0 488:28.0 491:30.0 492:25.0 499:16.0 500:39.0	311	C00158	KRKNYBCHXYNGOX-UHFFFAOYSA-N
cholesterol	847372	367	87783	85:2318.0 89:1537.0 91:1953.0 92:494.0 93:1867.0 94:1814.0 95:6984.0 96:10449.0 97:6552.0 98:6703.0 99:1435.0 105:1710.0 106:308.0 107:1454.0 108:883.0 109:3479.0 110:3575.0 111:2492.0 112:1073.0 113:314.0 117:29549.0 118:2998.0 119:2252.0 120:341.0 121:1361.0 122:447.0 123:2047.0 124:1355.0 125:876.0 126:132.0 127:401.0 129:20607.0 130:2301.0 131:4009.0 132:4647.0 133:2381.0 134:1003.0 135:968.0 136:299.0 137:1325.0 138:918.0 139:275.0 141:83.0 143:1184.0 145:8092.0 146:1106.0 148:607.0 149:268.0 150:186.0 151:630.0 152:1111.0 153:196.0 155:781.0 157:471.0 158:255.0 159:361.0 161:88.0 162:77.0 163:127.0 165:288.0 166:392.0 169:344.0 170:193.0 171:700.0 172:252.0 173:202.0 175:109.0 177:59.0 183:357.0 185:1515.0 187:288.0 188:93.0 190:49.0 192:254.0 194:247.0 199:1939.0 200:227.0 201:471.0 203:89.0 207:177.0 208:726.0 209:163.0 211:222.0 213:241.0 216:107.0 219:53.0 222:154.0 227:241.0 229:175.0 230:11.0 231:110.0 233:292.0 234:282.0 235:145.0 237:122.0 241:230.0 242:85.0 243:100.0 248:117.0 249:195.0 250:482.0 251:186.0 255:122.0 267:58.0 269:125.0 270:102.0 274:86.0 279:110.0 293:418.0 339:103.0 366:171.0 367:1977.0 368:900.0 369:232.0 370:85.0 382:176.0 385:84.0 387:97.0 433:80.0 437:63.0 448:77.0 464:249.0 465:77.0 467:59.0 476:38.0 491:74.0	5282768	C16526
capric acid	1078536	129	19	85:3277.0 86:357.0 87:698.0 88:331.0 89:2173.0 90:402.0 91:29340.0 92:4360.0 93:20764.0 94:3772.0 95:27816.0 96:2369.0 97:5814.0 98:576.0 99:1514.0 100:67.0 101:2755.0 102:616.0 103:3141.0 104:1732.0 105:26895.0 106:4885.0 107:20090.0 108:3742.0 109:12657.0 110:1522.0 111:3689.0 112:263.0 113:906.0 114:11.0 115:5342.0 116:2555.0 117:9801.0 118:2755.0 119:20567.0 120:8989.0 121:16634.0 122:2141.0 123:4503.0 124:437.0 125:1170.0 127:1663.0 128:3577.0 129:54005.0 130:8829.0 131:13284.0 132:3825.0 133:11161.0 134:2718.0 135:6902.0 136:1043.0 137:1921.0 138:221.0 139:366.0 140:34.0 141:1736.0 142:1564.0 143:8660.0 144:2673.0 145:14947.0 146:3939.0 147:8061.0 148:1915.0 149:3985.0 150:610.0 151:1319.0 152:408.0 153:758.0 154:319.0 155:3169.0 156:1021.0 157:3810.0 158:1828.0 159:9076.0 160:5601.0 161:6795.0 162:1227.0 163:4384.0 164:458.0 165:1284.0 166:161.0 167:384.0 168:347.0 169:1185.0 170:423.0 171:2081.0 172:834.0 173:3703.0 174:1262.0 175:2235.0 176:439.0 177:1560.0 178:113.0 179:858.0 180:243.0 181:887.0 182:560.0 183:716.0 184:280.0 185:1819.0 186:590.0 187:1277.0 188:206.0 189:1339.0 190:309.0 191:332.0 192:162.0 193:955.0 194:180.0 195:202.0 196:482.0 197:729.0 198:263.0 199:1768.0 200:662.0 201:1515.0 202:242.0 203:1729.0 204:370.0 205:745.0 206:395.0 207:1056.0 208:276.0 209:107.0 210:110.0 211:254.0 212:189.0 213:3077.0 214:734.0 215:1368.0 216:439.0 217:1498.0 218:326.0 219:1206.0 220:313.0 221:23.0 224:30.0 225:87.0 226:79.0 227:502.0 228:534.0 229:661.0 230:170.0 231:364.0 232:115.0 233:900.0 234:177.0 235:204.0 236:85.0 237:55.0 238:52.0 239:177.0 240:60.0 241:339.0 242:144.0 243:210.0 244:59.0 245:572.0 246:461.0 247:2344.0 248:403.0 249:125.0 250:59.0 252:53.0 253:179.0 254:30.0 255:2800.0 256:601.0 257:163.0 258:64.0 259:538.0 260:243.0 261:199.0 263:32.0 264:23.0 265:65.0 273:274.0 274:225.0 275:639.0 276:187.0 281:145.0 282:75.0 283:120.0 284:36.0 285:63.0 286:82.0 287:170.0 288:74.0 289:90.0 290:43.0 291:75.0 292:49.0 293:15.0 296:49.0 297:104.0 298:74.0 299:129.0 300:98.0 301:381.0 302:72.0 303:115.0 306:40.0 309:24.0 310:40.0 311:54.0 313:138.0 314:139.0 315:97.0 316:21.0 317:63.0 325:87.0 326:283.0 327:494.0 328:1516.0 329:5692.0 330:1874.0 331:297.0 332:48.0 333:26.0 339:121.0 340:250.0 341:51.0 342:94.0 345:35.0 348:13.0 350:24.0 352:51.0 353:2296.0 354:1049.0 355:294.0 356:56.0 359:28.0 360:26.0 366:37.0 367:311.0 368:4398.0 369:2014.0 370:454.0 371:32.0 373:31.0 377:19.0 381:21.0 383:18.0 384:15.0 387:31.0 389:26.0 401:14.0 402:26.0 409:16.0 418:10.0 420:7.0 426:14.0 430:34.0 443:382.0 444:223.0 445:52.0 448:21.0 452:20.0 455:31.0 456:34.0 457:237.0 458:1008.0 459:866.0 460:253.0 461:82.0 462:32.0 484:18.0 486:19.0	5997	C00187	HVYWMOMLDIMFJA-DPAQBDIFSA-N
beta-alanine	451790	229	726	85:361.0 86:211.0 87:97.0 88:188.0 89:198.0 91:72.0 92:53.0 93:28.0 95:596.0 97:211.0 98:268.0 99:154.0 100:272.0 101:339.0 102:103.0 105:195.0 107:56.0 108:74.0 109:24.0 111:141.0 112:93.0 115:176.0 116:533.0 117:8029.0 118:528.0 119:291.0 122:50.0 123:33.0 125:55.0 126:57.0 129:3117.0 130:404.0 131:2042.0 132:1733.0 133:413.0 134:170.0 136:42.0 138:29.0 139:27.0 143:208.0 145:657.0 150:34.0 152:47.0 153:55.0 155:102.0 156:55.0 157:88.0 158:44.0 159:184.0 160:26.0 165:63.0 166:33.0 167:65.0 169:51.0 171:44.0 173:80.0 184:71.0 185:175.0 187:96.0 188:44.0 190:51.0 193:19.0 194:19.0 195:27.0 196:22.0 197:28.0 199:49.0 200:32.0 201:187.0 202:121.0 203:33.0 205:44.0 210:27.0 212:23.0 214:56.0 215:48.0 217:38.0 218:39.0 219:23.0 220:35.0 222:66.0 223:31.0 224:47.0 227:21.0 228:95.0 229:1694.0 230:344.0 231:48.0 234:22.0 235:49.0 238:19.0 239:38.0 242:30.0 244:74.0 248:24.0 249:32.0 251:16.0 259:43.0 261:21.0 262:83.0 264:21.0 265:71.0 266:63.0 268:31.0 271:28.0 273:39.0 275:29.0 276:20.0 277:33.0 278:15.0 279:21.0 280:23.0 283:27.0 284:37.0 285:44.0 286:20.0 287:48.0 288:44.0 290:48.0 291:54.0 292:24.0 294:19.0 296:30.0 297:40.0 298:43.0 299:56.0 300:50.0 301:21.0 302:32.0 304:9.0 305:13.0 306:63.0 307:48.0 308:35.0 309:16.0 310:21.0 311:47.0 312:37.0 313:32.0 315:25.0 316:23.0 317:19.0 319:28.0 320:39.0 321:30.0 322:38.0 323:28.0 324:40.0 325:25.0 326:17.0 327:34.0 328:41.0 329:42.0 330:49.0 331:36.0 334:54.0 335:44.0 337:55.0 338:18.0 339:42.0 340:42.0 341:27.0 342:40.0 343:38.0 344:10.0 346:50.0 347:17.0 348:48.0 350:37.0 351:30.0 352:52.0 353:25.0 354:60.0 357:37.0 358:12.0 361:11.0 363:44.0 367:48.0 368:36.0 369:42.0 373:41.0 378:34.0 379:30.0 380:18.0 382:46.0 384:60.0 386:28.0 387:43.0 388:36.0 389:12.0 390:36.0 391:21.0 393:42.0 395:25.0 396:33.0 397:47.0 398:43.0 399:18.0 400:35.0 401:34.0 404:63.0 405:29.0 406:56.0 408:35.0 409:46.0 412:11.0 413:26.0 414:46.0 415:46.0 416:16.0 417:56.0 418:13.0 419:56.0 420:38.0 421:36.0 422:44.0 423:14.0 424:34.0 427:51.0 428:30.0 429:19.0 430:40.0 431:26.0 432:18.0 433:52.0 434:43.0 438:47.0 439:18.0 440:55.0 441:31.0 442:38.0 444:29.0 445:50.0 447:38.0 453:23.0 455:18.0 456:37.0 457:37.0 458:16.0 460:24.0 462:22.0 466:27.0 470:25.0 471:40.0 473:28.0 474:22.0 475:24.0 476:16.0 478:42.0 480:28.0 482:22.0 487:36.0 490:40.0 493:32.0 495:19.0 497:31.0 498:16.0 500:40.0	2969	C01571	GHVNFZFCNZKVNT-UHFFFAOYSA-N
benzoic acid	435564	248	148	85:228.0 86:3117.0 87:240.0 90:32.0 93:32.0 95:19.0 99:386.0 100:1891.0 101:337.0 102:313.0 103:237.0 104:118.0 107:63.0 113:116.0 114:91.0 117:236.0 119:17.0 120:39.0 129:105.0 130:635.0 133:1533.0 134:301.0 135:92.0 137:24.0 142:51.0 146:224.0 147:2196.0 148:431.0 160:346.0 161:56.0 162:41.0 164:29.0 168:16.0 170:19.0 172:67.0 173:3.0 174:3380.0 175:583.0 176:292.0 181:27.0 187:19.0 188:94.0 189:42.0 199:15.0 202:47.0 203:21.0 211:16.0 213:22.0 214:43.0 229:20.0 232:136.0 236:20.0 241:13.0 247:23.0 248:2136.0 249:543.0 250:246.0 251:76.0 258:17.0 265:23.0 275:23.0 276:29.0 277:36.0 279:16.0 283:18.0 289:40.0 290:263.0 291:86.0 292:32.0 297:15.0 298:13.0 301:35.0 305:16.0 306:25.0 315:7.0 323:19.0 330:21.0 333:18.0 334:20.0 335:16.0 341:16.0 346:20.0 357:35.0 366:27.0 371:15.0 390:21.0 403:18.0 406:21.0 408:12.0 421:22.0 427:25.0 442:16.0 450:29.0 458:21.0 460:14.0 464:27.0 466:21.0 475:17.0 476:24.0 480:16.0 486:22.0 488:15.0 491:19.0 492:12.0 495:22.0 499:29.0	239	C00099	UCMIRNVEIXFBKS-UHFFFAOYSA-N
behenic acid	339214	179	34148	85:1157.0 86:1734.0 87:2480.0 88:121.0 89:513.0 90:980.0 91:549.0 92:250.0 93:77.0 94:121.0 95:181.0 96:222.0 97:454.0 98:347.0 99:9572.0 101:42.0 102:702.0 103:388.0 104:400.0 105:35970.0 106:2911.0 107:507.0 108:188.0 109:90.0 111:1502.0 112:267.0 113:535.0 114:841.0 115:1284.0 116:2857.0 117:1721.0 118:67.0 119:303.0 120:76.0 121:549.0 122:100.0 123:143.0 125:83.0 126:12.0 127:218.0 128:145.0 129:84.0 131:3270.0 132:1825.0 133:1461.0 134:723.0 135:23474.0 136:3212.0 137:972.0 138:199.0 139:94.0 140:274.0 141:823.0 142:89.0 143:174.0 144:443.0 145:254.0 146:2235.0 149:4587.0 150:491.0 151:396.0 152:371.0 154:31.0 155:981.0 156:66.0 157:962.0 158:238.0 159:455.0 160:541.0 161:127.0 162:20.0 163:155.0 164:132.0 165:106.0 166:99.0 167:52.0 168:74.0 169:250.0 170:71.0 171:44683.0 172:7213.0 173:1844.0 174:90.0 176:180.0 177:83.0 178:263.0 179:30922.0 180:4741.0 181:1483.0 182:357.0 183:234.0 184:199.0 185:200.0 186:2745.0 187:689.0 188:627.0 189:75.0 190:520.0 191:438.0 192:71.0 193:1100.0 194:2629.0 195:352.0 196:240.0 197:124.0 198:313.0 199:18.0 200:207.0 201:96.0 202:202.0 204:1598.0 205:110.0 206:104.0 207:29.0 209:37.0 211:31.0 212:39.0 214:68.0 216:6.0 217:26.0 219:35.0 220:10.0 234:94.0 241:11.0 247:86.0 253:6.0 256:25.0 259:2.0 261:38.0 262:25.0 285:11.0 288:4.0 293:9.0 298:8.0 299:6.0 338:33.0 340:13.0 351:9.0 362:5.0 368:37.0 379:15.0 438:3.0 448:16.0 463:6.0 466:2.0 495:28.0	243	C00180	WPYMKLBDIGXBTP-UHFFFAOYSA-N
aspartic acid	920648	117	46315	89:63.0 90:3.0 96:62.0 98:113.0 116:141.0 117:2302.0 118:208.0 121:9.0 123:25.0 129:995.0 130:112.0 131:119.0 132:880.0 133:179.0 135:29.0 136:5.0 137:25.0 142:23.0 143:98.0 145:236.0 146:32.0 148:40.0 149:92.0 150:14.0 151:20.0 159:48.0 171:13.0 173:12.0 176:19.0 185:40.0 187:53.0 195:1.0 196:10.0 200:36.0 202:12.0 205:33.0 216:10.0 219:5.0 226:7.0 227:15.0 231:24.0 235:4.0 241:33.0 243:42.0 247:17.0 258:1.0 275:1.0 289:17.0 292:22.0 296:7.0 307:2.0 313:20.0 321:14.0 327:5.0 329:4.0 340:10.0 341:15.0 343:6.0 346:3.0 348:5.0 353:22.0 365:6.0 366:1.0 374:6.0 376:6.0 378:8.0 381:14.0 390:5.0 395:7.0 396:29.0 397:228.0 398:125.0 399:53.0 406:16.0 411:7.0 412:37.0 413:47.0 414:5.0 426:25.0 433:13.0 435:10.0 457:4.0 461:15.0 470:14.0 475:9.0 477:9.0 487:7.0 492:15.0	8215	C08281	UKMSUNONTOPOIO-UHFFFAOYSA-N
asparagine	480387	232	79	87:91.0 96:51.0 97:57.0 98:86.0 99:100.0 100:3071.0 101:325.0 102:140.0 103:85.0 115:76.0 117:579.0 118:67.0 129:72.0 130:177.0 132:82.0 133:399.0 134:83.0 142:92.0 147:1028.0 148:289.0 149:74.0 160:33.0 163:47.0 164:28.0 173:22.0 174:51.0 188:319.0 189:76.0 190:42.0 202:314.0 203:31.0 204:79.0 216:94.0 218:511.0 219:116.0 220:18.0 232:2572.0 233:417.0 234:183.0 235:21.0 267:39.0 291:15.0 306:42.0 315:14.0 316:15.0 335:36.0 344:20.0 365:13.0 379:16.0 408:22.0 482:15.0 485:20.0 494:14.0 497:35.0	5960	C00049	CKLJMWTZIZZHCS-REOHCLBHSA-N
arachidonic acid	553078	188	146	86:261.0 87:142.0 88:87.0 89:283.0 90:151.0 91:43.0 92:46.0 93:35.0 98:167.0 100:1725.0 101:112.0 102:22.0 104:36.0 107:43.0 108:48.0 109:43.0 111:105.0 112:77.0 113:62.0 114:223.0 115:405.0 116:5151.0 117:1014.0 118:309.0 119:90.0 120:36.0 125:136.0 126:95.0 128:266.0 130:448.0 131:829.0 132:2241.0 133:857.0 134:239.0 135:54.0 137:47.0 141:1377.0 142:341.0 143:178.0 144:126.0 145:46.0 146:126.0 147:2699.0 148:344.0 149:308.0 150:69.0 151:39.0 152:16.0 154:23.0 155:16.0 156:24.0 158:69.0 159:423.0 160:58.0 161:69.0 168:18.0 172:124.0 173:227.0 174:87.0 176:58.0 179:18.0 181:21.0 183:18.0 186:15.0 188:1132.0 189:241.0 190:194.0 191:45.0 192:24.0 198:17.0 199:60.0 200:23.0 201:66.0 202:375.0 203:114.0 204:161.0 205:169.0 206:99.0 207:59.0 209:21.0 210:18.0 211:17.0 213:86.0 214:72.0 215:185.0 216:111.0 217:148.0 218:371.0 219:63.0 220:25.0 223:25.0 224:22.0 227:27.0 228:20.0 229:33.0 230:32.0 231:1151.0 232:266.0 233:112.0 234:35.0 237:20.0 240:17.0 242:50.0 243:101.0 244:54.0 245:24.0 246:28.0 247:30.0 249:18.0 251:31.0 254:13.0 257:13.0 258:201.0 259:60.0 261:19.0 263:75.0 265:45.0 270:23.0 275:42.0 276:19.0 278:25.0 280:34.0 281:38.0 282:26.0 288:28.0 292:61.0 293:16.0 294:13.0 300:23.0 301:40.0 303:15.0 305:19.0 306:26.0 307:58.0 309:11.0 311:20.0 312:19.0 314:29.0 315:35.0 316:36.0 317:25.0 318:17.0 321:26.0 325:46.0 327:20.0 328:13.0 329:36.0 331:33.0 333:52.0 334:24.0 335:95.0 336:37.0 337:24.0 338:31.0 339:32.0 344:15.0 348:36.0 350:18.0 359:21.0 365:12.0 369:25.0 380:19.0 383:31.0 385:28.0 389:25.0 391:31.0 392:17.0 393:19.0 403:24.0 406:30.0 408:18.0 413:14.0 414:28.0 416:26.0 417:15.0 418:13.0 419:16.0 422:16.0 426:21.0 428:20.0 435:30.0 436:13.0 437:22.0 442:20.0 445:13.0 447:22.0 451:26.0 453:13.0 457:24.0 458:30.0 459:19.0 460:26.0 462:24.0 464:41.0 469:24.0 470:41.0 497:33.0 500:26.0	6267	C00152	DCXYFEDJOCDNAF-REOHCLBHSA-N
arachidic acid	834339	91	6529	85:397.0 86:104.0 87:64.0 89:105.0 90:43.0 91:4416.0 92:1216.0 93:2782.0 94:1158.0 95:941.0 96:496.0 97:213.0 98:69.0 99:155.0 100:26.0 101:139.0 102:52.0 103:160.0 104:234.0 105:1843.0 106:1764.0 107:979.0 108:197.0 109:348.0 110:119.0 111:47.0 112:6.0 113:53.0 114:46.0 115:358.0 116:598.0 117:2905.0 118:489.0 119:1172.0 120:880.0 121:800.0 122:154.0 123:154.0 124:66.0 125:11.0 128:134.0 129:1503.0 130:371.0 131:1159.0 132:501.0 133:1103.0 134:337.0 135:386.0 136:136.0 137:43.0 139:53.0 140:38.0 141:160.0 142:156.0 143:220.0 144:187.0 145:645.0 146:235.0 147:136.0 148:78.0 149:122.0 150:537.0 151:70.0 153:4.0 154:17.0 155:92.0 157:326.0 158:257.0 159:257.0 160:128.0 161:262.0 162:153.0 163:36.0 164:85.0 165:8.0 166:10.0 167:13.0 168:43.0 169:161.0 170:19.0 171:260.0 172:15.0 173:185.0 174:60.0 175:293.0 176:125.0 177:106.0 178:22.0 181:24.0 182:17.0 183:114.0 185:58.0 187:150.0 188:68.0 189:78.0 190:56.0 193:1.0 196:9.0 197:63.0 201:121.0 203:100.0 204:39.0 207:15.0 211:42.0 215:50.0 216:30.0 217:21.0 222:18.0 238:56.0 239:20.0 240:7.0 258:121.0 259:43.0 272:29.0 278:3.0 279:3.0 281:1.0 305:18.0 308:15.0 315:5.0 322:6.0 326:13.0 327:3.0 330:1.0 346:1.0 359:2.0 367:1.0 401:4.0 467:7.0	444899	C00219	YZXBAPSDXZZRGB-DOFZRALJSA-N
arabitol	856421	117	291	85:167.0 89:444.0 90:10.0 92:58.0 93:400.0 94:80.0 95:656.0 98:494.0 99:384.0 100:46.0 102:86.0 105:51.0 107:116.0 110:60.0 111:101.0 113:12.0 115:21.0 116:933.0 117:16860.0 118:1459.0 119:650.0 120:71.0 125:117.0 128:67.0 129:7682.0 130:803.0 132:6486.0 133:1341.0 134:343.0 135:92.0 137:72.0 138:29.0 140:58.0 141:48.0 143:611.0 144:144.0 145:3932.0 146:417.0 157:65.0 159:172.0 160:80.0 161:46.0 164:44.0 168:34.0 171:218.0 172:32.0 174:54.0 185:81.0 199:101.0 201:667.0 202:5.0 208:42.0 213:60.0 217:11.0 225:24.0 227:130.0 229:24.0 243:65.0 246:23.0 262:12.0 269:7.0 272:45.0 278:21.0 280:15.0 285:59.0 297:34.0 312:18.0 317:15.0 325:29.0 326:62.0 336:17.0 341:67.0 369:769.0 370:279.0 371:22.0	10467	C06425	VKOBVWXKNCXXDE-UHFFFAOYSA-N
arabinose	570685	217	17001	85:1293.0 86:336.0 87:2250.0 88:1800.0 89:10668.0 90:944.0 91:389.0 93:11.0 94:91.0 97:229.0 98:214.0 99:1575.0 100:556.0 101:9601.0 102:1764.0 103:111243.0 104:10199.0 105:5343.0 106:115.0 107:87.0 108:59.0 109:95.0 110:79.0 111:829.0 112:123.0 113:2239.0 114:485.0 115:2683.0 116:4353.0 117:51800.0 118:5071.0 119:3906.0 120:387.0 121:197.0 123:19.0 125:110.0 127:622.0 128:411.0 129:46607.0 130:5654.0 131:13360.0 132:1769.0 133:25763.0 134:3372.0 135:2256.0 136:197.0 137:23.0 139:22.0 140:44.0 141:466.0 142:751.0 143:4168.0 144:564.0 145:1516.0 146:260.0 147:112760.0 148:17968.0 149:11168.0 150:1297.0 151:457.0 152:70.0 153:660.0 154:61.0 155:1577.0 156:279.0 157:6491.0 158:912.0 159:2312.0 160:1891.0 161:1565.0 162:320.0 163:1420.0 164:263.0 165:170.0 167:21.0 168:53.0 169:337.0 170:614.0 171:927.0 172:118.0 173:501.0 174:243.0 175:2640.0 176:455.0 177:1620.0 178:196.0 179:160.0 180:70.0 181:39.0 182:49.0 183:110.0 184:48.0 185:153.0 186:33.0 187:163.0 188:123.0 189:15322.0 190:3329.0 191:9834.0 192:1723.0 193:839.0 194:88.0 195:77.0 197:6.0 199:56.0 200:10.0 201:463.0 202:310.0 203:5361.0 204:16421.0 205:37557.0 206:7923.0 207:4546.0 208:631.0 209:226.0 210:90.0 211:9.0 212:25.0 214:53.0 215:375.0 216:312.0 217:92975.0 218:22601.0 219:9811.0 220:1506.0 221:3554.0 222:843.0 223:515.0 224:56.0 225:33.0 227:50.0 229:1756.0 230:613.0 231:538.0 232:151.0 233:224.0 234:74.0 235:28.0 236:39.0 237:95.0 238:9.0 241:28.0 242:330.0 243:5833.0 244:1327.0 245:784.0 246:218.0 247:227.0 248:92.0 249:74.0 250:42.0 251:41.0 256:27.0 257:51.0 258:8.0 259:31.0 260:152.0 261:52.0 262:62.0 263:149.0 264:28.0 265:155.0 266:63.0 268:86.0 270:8.0 271:2.0 272:51.0 273:65.0 274:6.0 275:23.0 276:74.0 277:4819.0 278:1690.0 279:791.0 280:198.0 282:60.0 284:15.0 289:19.0 290:13.0 291:1908.0 292:665.0 293:346.0 294:28.0 295:16.0 299:5.0 303:50.0 304:35.0 305:732.0 306:1410.0 307:14566.0 308:4227.0 309:2017.0 310:389.0 311:93.0 312:11.0 317:1871.0 318:803.0 319:12154.0 320:3817.0 321:1814.0 322:262.0 323:98.0 324:15.0 327:19.0 329:8.0 331:36.0 332:1686.0 333:579.0 334:234.0 335:41.0 343:5.0 345:40.0 346:9.0 354:18.0 358:5.0 364:21.0 365:19.0 374:9.0 376:4.0 379:4.0 391:20.0 392:5.0 394:50.0 395:298.0 396:138.0 397:89.0 407:86.0 408:22.0 409:57.0 411:23.0 422:197.0 423:167.0 424:28.0 432:9.0 433:10.0 446:3.0 470:6.0 475:5.0 487:16.0 497:11.0 498:1.0 499:11.0	94154	C01904	HEBKCHPVOIAQTA-QWWZWVQMSA-N
aminomalonate	550621	217	17886	86:196.0 89:2673.0 90:148.0 94:55.0 96:34.0 98:43.0 99:8.0 100:396.0 101:964.0 102:266.0 103:16333.0 104:1233.0 105:1087.0 106:237.0 110:149.0 113:45.0 114:616.0 115:105.0 117:3661.0 118:554.0 119:207.0 120:10.0 124:7.0 126:124.0 127:161.0 128:115.0 129:1650.0 130:747.0 131:701.0 132:147.0 133:2102.0 134:407.0 138:78.0 140:8.0 141:65.0 142:245.0 143:71.0 144:85.0 145:240.0 147:7498.0 148:709.0 149:174.0 155:54.0 156:12.0 157:82.0 158:178.0 159:160.0 160:1143.0 161:230.0 162:45.0 163:286.0 168:103.0 169:156.0 170:141.0 171:34.0 172:91.0 173:1085.0 174:674.0 175:168.0 177:60.0 179:8.0 182:14.0 183:15.0 185:68.0 188:269.0 189:1963.0 190:344.0 191:342.0 192:54.0 198:12.0 201:166.0 202:31.0 203:91.0 204:655.0 205:1877.0 206:331.0 207:163.0 210:1.0 215:107.0 216:146.0 217:5719.0 218:1064.0 219:490.0 221:138.0 224:44.0 227:13.0 229:21.0 230:39.0 231:360.0 232:163.0 233:336.0 234:142.0 235:14.0 239:17.0 242:66.0 244:14.0 245:30.0 246:94.0 247:15.0 248:51.0 251:10.0 256:22.0 257:14.0 258:21.0 259:55.0 260:14.0 262:180.0 263:537.0 264:170.0 265:8.0 273:8.0 274:50.0 276:1.0 277:345.0 278:84.0 279:78.0 280:56.0 288:29.0 289:17.0 291:17.0 292:10.0 305:49.0 306:7.0 307:1627.0 308:454.0 309:190.0 310:14.0 311:2.0 316:51.0 318:13.0 330:30.0 331:33.0 332:24.0 334:23.0 335:10.0 336:8.0 341:5.0 344:6.0 347:11.0 348:21.0 349:4.0 362:58.0 363:22.0 368:3.0 373:9.0 389:4.0 396:2.0 403:21.0 409:9.0 414:3.0 428:9.0 485:10.0 488:26.0 498:1.0	6902	C00216	SRBFZHDQGSBBOR-ZRMNMSDTSA-N
alpha-ketoglutarate	455754	218	413	86:2942.0 88:141.0 89:112.0 91:83.0 95:21.0 96:52.0 99:117.0 100:1404.0 101:500.0 102:258.0 103:262.0 105:161.0 113:119.0 114:63.0 115:110.0 116:295.0 117:454.0 119:188.0 120:63.0 121:40.0 122:45.0 131:1530.0 132:103.0 133:2100.0 134:376.0 143:19.0 144:92.0 147:5888.0 148:433.0 149:305.0 152:37.0 154:11.0 158:171.0 160:45.0 161:81.0 164:29.0 167:17.0 173:76.0 174:1023.0 175:272.0 176:72.0 178:67.0 184:42.0 188:48.0 204:78.0 205:64.0 211:13.0 213:29.0 218:2826.0 219:556.0 220:208.0 221:31.0 224:31.0 229:15.0 231:22.0 237:16.0 240:7.0 248:256.0 249:114.0 250:61.0 256:21.0 257:46.0 259:31.0 260:6.0 261:16.0 263:24.0 265:54.0 266:30.0 268:16.0 270:38.0 275:9.0 276:83.0 277:42.0 283:37.0 288:12.0 290:10.0 291:27.0 292:411.0 293:171.0 294:35.0 298:33.0 305:24.0 307:55.0 320:685.0 321:241.0 324:12.0 325:14.0 326:17.0 328:29.0 331:20.0 335:38.0 345:15.0 350:18.0 354:21.0 365:13.0 366:45.0 368:34.0 373:17.0 382:11.0 390:43.0 398:28.0 415:20.0 422:14.0 431:12.0 432:28.0 441:23.0 446:19.0 448:13.0 453:13.0 465:17.0 467:30.0 472:13.0 477:58.0	100714	C00872	JINBYESILADKFW-UHFFFAOYSA-N
alpha-aminoadipic acid	507392	198	294	85:208.0 87:154.0 89:4657.0 90:84.0 91:201.0 94:49.0 98:155.0 99:133.0 101:112.0 102:113.0 103:234.0 110:90.0 112:1654.0 113:180.0 114:75.0 115:296.0 118:19.0 125:56.0 126:615.0 128:246.0 129:323.0 131:331.0 133:422.0 135:87.0 142:51.0 143:95.0 144:23.0 145:67.0 147:7768.0 148:1161.0 149:693.0 152:14.0 154:243.0 155:35.0 156:3139.0 157:398.0 158:205.0 159:36.0 160:14.0 161:16.0 163:100.0 170:1125.0 171:173.0 172:311.0 173:128.0 174:90.0 175:31.0 182:102.0 183:89.0 184:104.0 185:35.0 186:1020.0 187:139.0 190:35.0 198:3239.0 199:335.0 200:204.0 201:209.0 202:664.0 203:43.0 204:45.0 206:13.0 214:29.0 229:539.0 230:93.0 268:20.0 272:44.0 273:25.0 288:551.0 289:122.0 304:395.0 305:40.0 306:19.0 450:18.0 458:20.0	51	C00026	KPGXRSRHYNQIFN-UHFFFAOYSA-N
allantoic acid	573295	260	125502	85:5171.0 86:2872.0 87:1853.0 88:805.0 89:1528.0 90:266.0 91:249.0 92:126.0 93:125.0 94:122.0 95:131.0 96:1290.0 97:581.0 98:6263.0 99:3004.0 100:22245.0 101:4204.0 102:2216.0 103:6429.0 104:717.0 105:691.0 106:54.0 107:157.0 108:1397.0 109:428.0 110:436.0 111:454.0 112:1270.0 113:1070.0 114:2235.0 115:12931.0 116:5935.0 117:5889.0 118:1058.0 119:1156.0 120:208.0 122:78.0 123:104.0 124:144.0 125:179.0 126:937.0 127:557.0 128:31549.0 129:30721.0 130:6109.0 131:8806.0 132:3177.0 133:8926.0 134:1583.0 135:853.0 136:143.0 137:108.0 138:335.0 139:247.0 140:389.0 141:417.0 142:1245.0 143:1149.0 144:608.0 145:1036.0 146:530.0 147:27436.0 148:4964.0 149:5016.0 150:646.0 151:380.0 152:393.0 153:184.0 154:4064.0 155:1122.0 156:1304.0 157:503.0 158:518.0 159:432.0 160:371.0 161:299.0 162:62.0 163:1222.0 164:226.0 165:101.0 168:379.0 169:185.0 170:5037.0 171:939.0 172:1788.0 173:588.0 174:1444.0 175:415.0 176:206.0 177:230.0 178:39.0 180:118.0 182:1359.0 183:309.0 184:164.0 186:171.0 187:125.0 188:1005.0 189:837.0 190:389.0 191:648.0 192:113.0 193:131.0 195:68.0 196:103.0 198:72.0 199:85.0 200:232.0 201:86.0 202:855.0 203:2392.0 204:1099.0 205:2197.0 206:518.0 207:380.0 212:122.0 213:28.0 214:69.0 215:204.0 216:527.0 217:33533.0 218:10537.0 219:3896.0 220:810.0 221:980.0 222:241.0 226:118.0 228:951.0 229:192.0 230:237.0 231:162.0 232:178.0 233:93.0 235:84.0 236:78.0 237:90.0 238:133.0 239:135.0 240:147.0 241:92.0 242:190.0 243:328.0 244:7338.0 245:1748.0 246:767.0 247:236.0 248:68.0 249:88.0 250:65.0 251:26.0 254:93.0 255:43.0 256:72.0 258:92.0 259:513.0 260:36204.0 261:8808.0 262:3440.0 263:592.0 264:96.0 271:45.0 272:2405.0 273:672.0 274:278.0 276:21.0 277:88.0 278:43.0 279:61.0 286:81.0 287:148.0 288:533.0 289:228.0 290:114.0 291:622.0 292:210.0 293:128.0 301:59.0 307:241.0 308:91.0 319:259.0 320:103.0 321:68.0 329:23.0 333:39.0 334:390.0 335:141.0 336:76.0 345:40.0 361:198.0 362:1308.0 363:600.0 364:269.0 365:52.0 376:88.0 377:651.0 378:257.0 379:138.0 380:70.0 397:33.0 458:53.0 472:15.0 494:19.0	92136	C00956	OYIFNHCXNCRBQI-BYPYZUCNSA-N
alanine	726050	259	117021	85:9202.0 86:13527.0 87:6721.0 88:2646.0 89:3219.0 90:881.0 91:267.0 92:306.0 93:763.0 94:240.0 95:279.0 96:330.0 97:473.0 98:1578.0 99:17000.0 100:119531.0 101:43572.0 102:14466.0 103:2967.0 104:591.0 105:379.0 106:147.0 107:115.0 108:53.0 109:92.0 110:262.0 111:598.0 112:367.0 113:1495.0 114:2528.0 115:12227.0 116:26372.0 117:15426.0 118:2713.0 119:1020.0 120:394.0 121:150.0 124:100.0 125:271.0 126:703.0 127:3756.0 128:2169.0 129:13432.0 130:8899.0 131:9186.0 132:13342.0 133:6934.0 134:1708.0 135:470.0 136:124.0 137:83.0 139:323.0 140:198.0 141:1173.0 142:1873.0 143:4610.0 144:2788.0 145:1222.0 146:2306.0 147:34156.0 148:6387.0 149:3484.0 150:386.0 151:152.0 154:320.0 155:1304.0 156:654.0 157:6297.0 158:3963.0 159:3181.0 160:1313.0 161:515.0 162:167.0 164:88.0 167:62.0 168:594.0 169:827.0 170:946.0 171:7863.0 172:7214.0 173:18071.0 174:11157.0 175:4765.0 176:1291.0 177:342.0 178:90.0 182:184.0 183:143.0 184:500.0 185:1166.0 186:2949.0 187:3609.0 188:6037.0 189:53945.0 190:9682.0 191:4136.0 192:461.0 196:54.0 197:155.0 198:897.0 199:989.0 200:3080.0 201:2189.0 202:893.0 203:612.0 204:282.0 205:225.0 208:79.0 209:59.0 210:42.0 211:117.0 212:102.0 213:213.0 214:708.0 215:1391.0 216:1525.0 217:273.0 225:100.0 226:153.0 227:339.0 228:1848.0 229:933.0 230:905.0 231:766.0 232:251.0 233:99.0 238:49.0 241:392.0 242:1967.0 243:8930.0 244:3165.0 245:1204.0 246:267.0 254:71.0 257:776.0 258:2709.0 259:66275.0 260:14644.0 261:6018.0 262:832.0 263:174.0 267:50.0 268:69.0 269:170.0 270:302.0 271:885.0 272:204.0 284:246.0 285:1341.0 286:416.0 287:204.0 306:23.0 311:24.0 316:35.0 318:81.0 327:165.0 329:202.0 330:359.0 331:654.0 332:242.0 333:103.0 334:46.0 335:30.0 340:13.0 341:67.0 342:64.0 357:580.0 358:513.0 359:5884.0 360:1945.0 361:819.0 362:214.0 363:58.0 367:19.0 373:163.0 374:3390.0 375:1307.0 376:562.0 377:150.0 378:37.0 381:24.0 406:17.0 408:17.0 417:18.0 418:29.0 441:13.0 458:24.0 464:11.0 475:14.0 487:11.0
adenosine-5-monophosphate	243971	116	34178	85:333.0 86:2106.0 87:467.0 88:280.0 89:5.0 90:53.0 91:138.0 92:168.0 93:215.0 94:1333.0 95:43.0 96:6.0 98:74.0 99:48.0 100:4652.0 101:1063.0 102:1419.0 103:3674.0 104:501.0 105:328.0 106:3.0 108:75.0 109:236.0 110:175.0 112:94.0 114:926.0 115:860.0 116:84295.0 117:10442.0 118:3671.0 119:545.0 120:126.0 121:65.0 122:38.0 123:90.0 124:32.0 125:42.0 126:107.0 127:278.0 128:1618.0 129:278.0 130:1195.0 131:1247.0 132:780.0 133:1866.0 135:398.0 136:368.0 137:39.0 139:7.0 142:27.0 143:261.0 144:292.0 146:372.0 147:16636.0 148:3001.0 149:1208.0 150:56.0 151:156.0 154:1.0 155:10.0 157:1.0 158:89.0 159:33.0 160:61.0 162:20.0 171:25.0 172:1.0 173:9.0 174:443.0 175:142.0 176:51.0 184:797.0 185:124.0 186:37.0 188:40.0 190:3379.0 191:874.0 192:270.0 193:28.0 196:4.0 199:308.0 200:18.0 201:15.0 202:49.0 204:8.0 211:32.0 213:27.0 218:1059.0 219:188.0 220:50.0 225:9.0 227:19.0 229:2.0 230:6.0 232:7.0 233:15.0 234:5.0 273:37.0 289:237.0 290:43.0 292:3.0 302:21.0 322:5.0 340:3.0 343:3.0 345:8.0 360:6.0 372:4.0 391:5.0 397:20.0 405:25.0 408:24.0 413:22.0 416:4.0 421:4.0 432:5.0 457:8.0 467:7.0 471:5.0 474:3.0 478:5.0 481:2.0 482:6.0 499:14.0	5950	C00041	QNAYBMKLOCPYGJ-REOHCLBHSA-N
adenosine	1038688	169	1726	89:44.0 90:17.0 95:28.0 99:134.0 100:1.0 101:125.0 103:17.0 109:23.0 111:98.0 113:1.0 114:17.0 115:10.0 121:48.0 125:109.0 129:374.0 133:166.0 137:3.0 140:48.0 141:68.0 142:69.0 143:116.0 147:698.0 151:31.0 153:46.0 156:6.0 157:17.0 158:16.0 162:7.0 164:3.0 165:144.0 169:2803.0 170:341.0 171:190.0 178:12.0 181:16.0 184:73.0 189:15.0 192:650.0 193:195.0 195:98.0 197:2.0 206:112.0 207:185.0 208:286.0 209:86.0 210:40.0 211:347.0 212:12.0 215:24.0 222:15.0 225:66.0 227:15.0 229:16.0 230:892.0 231:110.0 232:55.0 235:7.0 236:357.0 243:333.0 244:132.0 246:14.0 248:4.0 249:14.0 253:31.0 257:7.0 258:346.0 259:77.0 260:7.0 264:39.0 265:12.0 267:2.0 278:20.0 279:34.0 280:80.0 299:403.0 300:107.0 302:14.0 306:21.0 315:1318.0 316:252.0 317:143.0 322:71.0 328:10.0 337:111.0 350:20.0 355:65.0 361:2.0 366:2.0 371:8.0 372:6.0 373:40.0 376:25.0 382:101.0 383:3.0 384:4.0 387:59.0 389:15.0 401:12.0 404:12.0 413:4.0 446:1.0 463:8.0 466:11.0 467:8.0 476:12.0	6083	C00020	UDMBCSSLTHHNCD-KQYNXXCUSA-N
aconitic acid	918039	236	290	85:353.0 86:112.0 89:208.0 95:41.0 98:54.0 99:460.0 100:35.0 101:439.0 102:88.0 103:2553.0 104:236.0 105:110.0 109:159.0 111:217.0 113:236.0 115:473.0 116:284.0 117:469.0 119:106.0 120:28.0 126:71.0 129:719.0 130:43.0 131:300.0 132:124.0 133:869.0 134:103.0 135:182.0 136:60.0 137:23.0 138:121.0 139:38.0 142:46.0 143:329.0 144:32.0 145:58.0 147:1456.0 148:317.0 149:320.0 151:23.0 153:75.0 155:49.0 157:111.0 158:65.0 159:46.0 161:36.0 163:32.0 164:65.0 165:357.0 166:35.0 167:26.0 169:461.0 170:40.0 172:18.0 176:112.0 181:43.0 189:137.0 191:65.0 192:1613.0 193:207.0 204:44.0 206:352.0 207:149.0 208:920.0 209:168.0 210:27.0 217:1389.0 218:314.0 219:95.0 220:42.0 229:41.0 230:3166.0 231:750.0 232:335.0 236:3623.0 237:456.0 238:57.0 243:536.0 244:93.0 245:1467.0 246:353.0 247:72.0 248:32.0 258:110.0 259:221.0 260:57.0 264:155.0 265:52.0 278:42.0 279:85.0 280:312.0 281:57.0 293:25.0 294:12.0 296:16.0 306:174.0 320:51.0 321:27.0 322:106.0 324:30.0 334:84.0 346:24.0 348:71.0	60961	C00212	OIRDTQYFTABQOQ-KQYNXXCUSA-N
5-methoxytryptamine	584528	229	17684	85:2648.0 86:266.0 88:435.0 89:1192.0 90:14.0 92:1.0 93:2087.0 94:228.0 95:4159.0 96:3281.0 97:12518.0 98:2803.0 99:2545.0 100:300.0 101:937.0 102:847.0 103:1973.0 104:282.0 105:827.0 107:424.0 108:480.0 109:543.0 110:1689.0 111:2272.0 112:1626.0 113:1605.0 114:241.0 115:2439.0 116:1010.0 117:6100.0 118:741.0 119:2547.0 120:254.0 121:688.0 122:49.0 123:977.0 124:261.0 125:773.0 126:530.0 127:804.0 128:231.0 129:244.0 130:488.0 131:7210.0 132:1142.0 133:29126.0 134:4176.0 135:3304.0 136:238.0 137:296.0 138:183.0 139:1926.0 140:1254.0 141:4653.0 142:621.0 143:1917.0 144:257.0 145:302.0 146:65.0 147:218245.0 148:33507.0 149:33058.0 150:3881.0 151:1695.0 152:151.0 153:137.0 154:439.0 155:2180.0 156:1675.0 157:3297.0 158:476.0 159:909.0 160:62.0 161:431.0 162:13.0 163:377.0 164:54.0 165:41.0 167:84.0 168:255.0 169:4047.0 170:769.0 171:1553.0 172:357.0 173:674.0 174:145.0 175:144.0 177:1204.0 178:185.0 179:5.0 181:52.0 182:692.0 183:2723.0 184:5188.0 185:1979.0 186:532.0 187:157.0 188:53.0 189:387.0 190:155.0 191:681.0 192:106.0 193:165.0 194:35.0 195:536.0 196:150.0 197:214.0 198:85.0 199:611.0 200:267.0 201:702.0 202:245.0 203:150.0 204:521.0 205:272.0 206:109.0 207:1399.0 208:305.0 209:245.0 210:47.0 211:47034.0 212:7309.0 213:4481.0 214:934.0 215:18939.0 216:3786.0 217:1885.0 218:237.0 219:68.0 220:58.0 221:3241.0 222:569.0 223:428.0 224:58.0 225:10.0 226:12.0 227:314.0 228:2840.0 229:59308.0 230:13122.0 231:5571.0 232:709.0 233:93.0 235:1.0 237:42.0 239:11.0 241:152.0 243:541.0 244:215.0 245:1101.0 246:462.0 247:168.0 248:18.0 255:15.0 256:1136.0 257:4510.0 258:1093.0 259:1013.0 260:264.0 261:56.0 262:3.0 263:10.0 271:298.0 272:3399.0 273:1797.0 274:530.0 275:510.0 276:119.0 277:55.0 278:25.0 284:54.0 285:20301.0 286:4369.0 287:3954.0 288:660.0 289:320.0 290:85.0 291:57.0 293:2.0 295:1.0 299:59.0 300:3541.0 301:928.0 302:381.0 303:1590.0 304:503.0 305:282.0 306:44.0 309:8.0 310:21.0 317:77.0 318:107.0 319:57.0 320:27.0 322:27.0 323:26.0 325:21.0 326:19.0 328:7.0 330:50.0 331:270.0 332:106.0 333:102.0 334:10.0 336:21.0 338:16.0 340:3.0 345:27.0 346:2142.0 347:710.0 348:329.0 349:97.0 350:43.0 357:7.0 364:53.0 374:400.0 375:15204.0 376:4555.0 377:2377.0 378:404.0 379:114.0 390:24.0 432:3.0 451:2.0	643757	C00417	GTZCVFVGUGFEME-IWQZZHSRSA-N
3-hydroxybutyric acid	864466	174	284	86:1203.0 87:181.0 88:92.0 90:42.0 92:34.0 95:29.0 100:628.0 101:65.0 102:70.0 105:49.0 110:34.0 112:50.0 115:39.0 117:67.0 118:56.0 121:41.0 124:29.0 130:92.0 131:54.0 132:79.0 135:54.0 150:31.0 155:19.0 158:46.0 159:57.0 172:30.0 174:4979.0 175:869.0 176:366.0 202:87.0 204:33.0 205:32.0 206:13.0 211:21.0 212:12.0 217:34.0 218:39.0 222:50.0 223:29.0 225:17.0 228:24.0 231:36.0 233:36.0 235:29.0 240:7.0 244:38.0 246:20.0 260:95.0 261:44.0 267:15.0 270:27.0 272:50.0 274:24.0 276:36.0 278:15.0 280:17.0 283:31.0 289:34.0 290:113.0 291:28.0 296:43.0 298:23.0 302:42.0 312:38.0 316:31.0 321:30.0 324:32.0 325:60.0 332:26.0 338:33.0 340:19.0 344:30.0 345:47.0 348:48.0 352:31.0 353:35.0 354:20.0 355:65.0 356:13.0 359:32.0 361:66.0 366:25.0 369:53.0 374:38.0 376:22.0 378:53.0 379:20.0 382:25.0 383:25.0 384:20.0 385:41.0 388:19.0 392:13.0 399:22.0 402:23.0 403:53.0 407:44.0 412:30.0 414:29.0 419:40.0 421:63.0 422:43.0 427:48.0 428:38.0 433:19.0 434:39.0 436:29.0 437:34.0 438:32.0 449:77.0 451:20.0 453:17.0 454:36.0 457:28.0 459:33.0 462:28.0 466:19.0 467:28.0 468:34.0 480:20.0 481:21.0 482:35.0 488:44.0 491:37.0 500:34.0	1833	C05659	JTEJPPKMYBDEMY-UHFFFAOYSA-N
2-ketoisocaproic acid	278829	191	46	85:450.0 87:771.0 88:5166.0 89:671.0 90:145.0 94:224.0 95:75.0 97:109.0 98:70.0 99:1234.0 101:2196.0 102:582.0 103:2032.0 105:352.0 109:157.0 113:55.0 115:2782.0 116:646.0 117:17448.0 118:1693.0 119:885.0 129:133.0 130:3251.0 131:2461.0 132:429.0 133:4316.0 134:935.0 135:236.0 136:26.0 139:19.0 141:18.0 142:263.0 143:1572.0 144:186.0 145:164.0 147:38986.0 148:6470.0 149:3551.0 150:327.0 151:91.0 157:79.0 158:121.0 159:51.0 161:46.0 162:28.0 163:78.0 167:15.0 173:27.0 175:66.0 176:15.0 177:926.0 178:175.0 179:84.0 182:29.0 185:19.0 189:691.0 190:166.0 191:7197.0 192:1064.0 193:399.0 194:65.0 195:26.0 196:20.0 197:18.0 198:17.0 199:42.0 203:31.0 204:421.0 205:179.0 206:57.0 209:49.0 210:17.0 213:20.0 214:14.0 216:36.0 217:168.0 218:245.0 219:77.0 220:52.0 221:26.0 224:24.0 225:13.0 228:17.0 231:54.0 233:2391.0 234:505.0 235:151.0 236:32.0 244:14.0 247:40.0 248:25.0 249:28.0 258:17.0 276:15.0 278:17.0 282:36.0 283:16.0 285:22.0 287:22.0 290:24.0 291:26.0 295:19.0 296:19.0 298:19.0 307:17.0 309:21.0 315:12.0 316:16.0 317:16.0 330:30.0 335:20.0 345:16.0 348:20.0 368:13.0 370:20.0 376:20.0 378:16.0 381:13.0 395:16.0 398:16.0 402:13.0 405:29.0 408:22.0 411:18.0 428:16.0 433:13.0 436:37.0 437:16.0 438:32.0 439:13.0 440:13.0 442:12.0 445:14.0 448:14.0 449:13.0 452:24.0 453:16.0 454:13.0 455:23.0 456:21.0 457:18.0 458:22.0 459:27.0 461:17.0 466:19.0 467:23.0 469:31.0 478:22.0 481:21.0 483:31.0 484:16.0 490:23.0 491:25.0 492:31.0 494:25.0 496:21.0 498:13.0 500:22.0	92135	C01089	WHBMMWSBFZVSSR-GSVOUGTGSA-N
2-hydroxyglutaric acid	310761	89	208	85:129.0 86:213.0 88:136.0 89:5113.0 90:387.0 91:282.0 98:690.0 99:3574.0 100:584.0 101:86.0 103:142.0 104:34.0 105:37.0 110:2780.0 111:140.0 113:196.0 114:693.0 115:2338.0 116:377.0 117:158.0 118:61.0 119:177.0 123:21.0 126:192.0 128:49.0 134:174.0 135:32.0 140:183.0 143:201.0 150:40.0 151:21.0 153:18.0 154:48.0 156:80.0 157:32.0 158:269.0 159:57.0 162:23.0 167:25.0 172:42.0 173:31.0 174:195.0 176:65.0 182:80.0 183:64.0 185:19.0 187:8.0 189:1534.0 190:172.0 191:32.0 197:31.0 199:14.0 200:1899.0 201:202.0 202:58.0 204:20.0 213:13.0 216:1419.0 217:200.0 218:44.0 219:27.0 234:19.0 243:15.0 270:14.0 283:27.0 288:16.0 309:15.0 310:11.0 316:22.0 341:26.0 342:26.0 357:11.0 358:14.0 360:15.0 363:17.0 364:18.0 370:29.0 371:18.0 372:14.0 375:22.0 376:16.0 377:13.0 379:18.0 380:23.0 382:16.0 388:12.0 390:18.0 401:19.0 414:18.0 418:13.0 420:16.0 428:18.0 447:17.0 455:15.0 457:27.0 464:31.0 478:15.0 492:20.0 496:42.0	70	C00233	BKAJNAXTPSGJCU-UHFFFAOYSA-N
2-hydroxybutanoic acid	506306	247	2000	85:987.0 86:115.0 99:30.0 101:119.0 103:121.0 105:91.0 115:9.0 116:84.0 117:39.0 129:3826.0 130:487.0 131:370.0 132:6.0 133:412.0 134:38.0 146:11.0 147:1685.0 148:252.0 149:537.0 150:24.0 157:1113.0 158:97.0 159:129.0 163:13.0 172:4.0 184:12.0 203:612.0 204:140.0 217:9.0 218:20.0 231:219.0 247:1048.0 248:174.0 249:17.0 349:124.0 350:3.0 354:11.0 477:11.0 479:1.0	43	C02630	HWXBTNAVRSUOJR-UHFFFAOYSA-N
2-deoxytetronic acid	259536	131	49389	95:139.0 99:123.0 105:75.0 116:201.0 117:132.0 130:517.0 131:18532.0 132:2151.0 133:1385.0 135:129.0 143:687.0 149:227.0 151:13.0 161:13.0 174:55.0 188:47.0 189:36.0 190:200.0 192:36.0 205:1363.0 206:211.0 207:9.0 217:29.0 233:504.0 234:48.0 235:11.0	440864	C05984	AFENDNXGAFYKQO-VKHMYHEASA-N
2,5-dihydroxypyrazine NIST	433456	189	1208	85:3678.0 86:419.0 87:1070.0 88:693.0 89:3868.0 90:231.0 91:269.0 92:61.0 94:196.0 96:136.0 97:220.0 98:279.0 99:1268.0 100:276.0 101:10175.0 102:1066.0 103:3549.0 104:443.0 105:707.0 106:118.0 107:102.0 108:142.0 109:54.0 111:177.0 112:57.0 113:377.0 114:530.0 115:1621.0 116:869.0 117:12125.0 118:1194.0 119:1640.0 120:183.0 121:154.0 123:18.0 127:243.0 129:6961.0 130:984.0 131:3106.0 132:474.0 133:12670.0 134:1801.0 135:1157.0 136:137.0 137:93.0 138:25.0 141:85.0 142:111.0 143:632.0 144:92.0 145:198.0 146:88.0 147:26724.0 148:4413.0 149:4711.0 150:499.0 151:282.0 152:21.0 153:37.0 156:130.0 157:3499.0 158:428.0 159:332.0 160:142.0 161:180.0 162:115.0 163:316.0 164:68.0 169:32.0 173:248.0 174:114.0 175:250.0 176:104.0 177:90.0 179:38.0 185:48.0 186:62.0 189:12001.0 190:2127.0 191:4718.0 192:673.0 193:383.0 195:45.0 198:32.0 199:21.0 202:2528.0 203:3369.0 204:1149.0 205:1027.0 206:236.0 207:167.0 208:53.0 209:49.0 212:48.0 213:36.0 214:39.0 215:57.0 216:45.0 217:978.0 218:344.0 219:126.0 220:41.0 221:357.0 222:146.0 223:54.0 227:26.0 230:15.0 231:4122.0 232:885.0 233:7111.0 234:1161.0 235:545.0 236:107.0 237:55.0 242:23.0 243:18.0 244:25.0 246:1622.0 247:355.0 248:162.0 249:33.0 254:30.0 255:31.0 258:23.0 260:47.0 261:47.0 262:34.0 264:31.0 265:38.0 267:29.0 268:23.0 273:20.0 274:20.0 275:31.0 278:38.0 279:35.0 282:38.0 288:23.0 289:19.0 294:18.0 296:19.0 297:28.0 299:14.0 318:19.0 320:45.0 321:1001.0 322:318.0 323:154.0 324:28.0 325:24.0 326:19.0 333:19.0 335:25.0 336:31.0 339:21.0 344:29.0 345:35.0 347:32.0 349:15.0 352:24.0 358:27.0 366:20.0 367:21.0 368:35.0 372:35.0 384:18.0 386:38.0 392:21.0 396:24.0 397:24.0 402:41.0 403:22.0 415:42.0 417:14.0 420:42.0 429:22.0 431:25.0 443:14.0 448:23.0 449:18.0 451:13.0 457:20.0 458:14.0 466:23.0 468:19.0 469:18.0 474:31.0 477:25.0 478:31.0 480:21.0 487:17.0 491:18.0 492:27.0 498:54.0 500:22.0	150929		DZAIOXUZHHTJKN-UHFFFAOYSA-N
2,3-dihydroxybutanoic acid NIST	397526	241	2254	85:168.0 86:172.0 87:115.0 93:14.0 97:710.0 98:27.0 100:66.0 108:4.0 109:15.0 111:179.0 113:419.0 114:172.0 115:562.0 127:101.0 128:126.0 129:169.0 130:13.0 140:38.0 144:10.0 145:499.0 146:11.0 167:155.0 168:17.0 172:5.0 174:1.0 177:4.0 182:157.0 183:31.0 197:1.0 211:11.0 213:6.0 215:3.0 241:1811.0 242:397.0 243:132.0 255:138.0 256:387.0 257:73.0 258:12.0 302:5.0 311:2.0 328:1.0 337:1.0 395:8.0 406:4.0 455:3.0 465:4.0	23368901		USHRADXTTYICIJ-UHFFFAOYSA-N
1-monostearin	384796	292	31743	87:433.0 88:146.0 89:211.0 95:50.0 101:566.0 102:5460.0 103:1435.0 106:74.0 107:123.0 108:62.0 110:72.0 115:2014.0 116:220.0 117:16374.0 118:1491.0 119:1168.0 123:31.0 124:14.0 129:1092.0 130:2991.0 131:2301.0 132:1136.0 133:5833.0 136:86.0 137:44.0 139:22.0 143:92.0 147:7382.0 148:1170.0 149:1275.0 150:167.0 151:189.0 161:37.0 162:19.0 163:129.0 175:52.0 177:157.0 178:19.0 179:13.0 180:15.0 183:69.0 185:35.0 186:47.0 187:24.0 191:179.0 194:29.0 201:23.0 202:56.0 203:1254.0 204:756.0 205:341.0 207:107.0 213:38.0 215:32.0 216:22.0 217:51.0 218:37.0 219:149.0 220:1438.0 221:577.0 222:200.0 223:85.0 224:27.0 226:20.0 227:65.0 231:145.0 232:34.0 234:23.0 237:26.0 240:14.0 244:28.0 245:20.0 247:27.0 249:20.0 265:41.0 277:67.0 279:7.0 283:21.0 287:42.0 288:19.0 292:2186.0 293:773.0 294:361.0 295:113.0 296:22.0 297:16.0 306:24.0 318:18.0 320:31.0 321:122.0 323:31.0 325:19.0 333:15.0 337:25.0 357:36.0 359:15.0 363:19.0 364:24.0 375:15.0 384:14.0 388:20.0 397:15.0 399:14.0 409:17.0 413:24.0 418:28.0 437:17.0 444:17.0 487:13.0 493:21.0 495:23.0 497:15.0	250402		LOUGYXZSURQALL-UHFFFAOYSA-N
1-monopalmitin	959214	203	648	85:2387.0 86:245.0 88:342.0 89:880.0 90:108.0 91:126.0 93:404.0 94:183.0 95:2259.0 96:306.0 97:2167.0 98:609.0 99:768.0 100:91.0 101:4087.0 102:436.0 103:4290.0 104:462.0 105:416.0 106:95.0 107:246.0 108:39.0 109:1410.0 110:130.0 111:1003.0 112:196.0 113:337.0 114:74.0 115:511.0 116:2218.0 117:3517.0 118:444.0 119:328.0 120:48.0 121:179.0 122:22.0 123:677.0 124:97.0 125:278.0 128:153.0 129:4761.0 130:996.0 131:2479.0 132:1067.0 133:2217.0 134:366.0 135:390.0 137:389.0 138:44.0 140:36.0 141:62.0 142:48.0 143:132.0 144:21.0 145:1358.0 146:585.0 147:8437.0 148:1355.0 149:1287.0 150:106.0 151:213.0 152:31.0 153:62.0 154:67.0 155:39.0 157:46.0 159:222.0 161:118.0 163:186.0 165:78.0 168:39.0 170:44.0 171:40.0 173:78.0 174:83.0 175:475.0 176:82.0 179:44.0 181:37.0 183:27.0 184:60.0 185:84.0 187:437.0 188:383.0 189:106.0 190:63.0 191:77.0 198:18.0 201:383.0 202:70.0 203:2423.0 204:447.0 205:1247.0 206:248.0 207:102.0 211:31.0 213:17.0 215:20.0 216:30.0 217:68.0 218:316.0 219:178.0 220:47.0 228:30.0 230:40.0 234:40.0 237:73.0 241:25.0 243:54.0 251:42.0 257:130.0 258:51.0 259:24.0 260:21.0 267:771.0 268:141.0 275:27.0 297:20.0 328:21.0 333:33.0 334:17.0 341:170.0 351:31.0 355:19.0 358:15.0 370:24.0 380:18.0 398:147.0 399:2124.0 400:966.0 401:249.0 407:25.0 412:39.0 413:48.0 414:17.0 415:14.0 427:13.0 433:21.0 436:26.0 439:15.0 444:20.0 446:19.0 448:17.0 451:12.0 453:19.0 467:18.0 473:28.0 481:13.0 484:14.0 486:17.0 487:129.0 489:52.0 490:21.0 491:18.0 493:15.0 495:18.0 500:14.0	24699	D01947	VBICKXHEKHSIBG-UHFFFAOYSA-N
1-monoolein	901749	129	2070	85:11049.0 86:1066.0 87:1727.0 88:2503.0 89:4332.0 90:546.0 91:849.0 93:1712.0 94:656.0 95:11870.0 96:1156.0 97:8236.0 98:3082.0 99:3966.0 100:546.0 101:20046.0 102:2216.0 103:20674.0 104:2095.0 105:2096.0 106:183.0 107:1123.0 108:131.0 109:6523.0 110:712.0 111:3012.0 112:681.0 113:1739.0 114:217.0 115:2374.0 116:10634.0 117:15865.0 118:1742.0 119:1613.0 120:72.0 121:1202.0 122:204.0 123:3774.0 124:386.0 125:1683.0 126:303.0 127:616.0 128:109.0 129:21091.0 130:3960.0 131:10125.0 132:4681.0 133:12652.0 134:1737.0 135:1655.0 136:141.0 137:1775.0 138:262.0 139:720.0 140:149.0 141:273.0 142:131.0 143:661.0 144:135.0 145:6877.0 146:2613.0 147:38549.0 148:6200.0 149:5049.0 150:588.0 151:943.0 152:150.0 153:288.0 154:112.0 155:265.0 156:152.0 157:214.0 158:56.0 159:886.0 160:239.0 161:366.0 162:169.0 163:802.0 164:213.0 165:475.0 166:30.0 167:76.0 168:77.0 169:198.0 170:48.0 171:294.0 172:71.0 173:412.0 174:405.0 175:2465.0 176:394.0 177:348.0 178:135.0 179:168.0 180:110.0 181:96.0 182:35.0 183:128.0 184:53.0 185:206.0 186:105.0 187:3094.0 188:1500.0 189:796.0 190:136.0 191:423.0 192:125.0 193:134.0 194:78.0 195:107.0 199:163.0 200:58.0 201:1672.0 202:313.0 203:11522.0 204:2125.0 205:6323.0 206:1184.0 207:669.0 208:66.0 210:61.0 211:38.0 213:111.0 215:337.0 216:74.0 217:325.0 218:1342.0 219:659.0 220:209.0 221:490.0 222:146.0 224:36.0 227:21.0 229:172.0 230:57.0 236:37.0 237:282.0 238:135.0 239:6840.0 240:1347.0 241:281.0 242:70.0 243:535.0 244:93.0 245:73.0 246:37.0 247:61.0 249:37.0 255:63.0 256:31.0 257:520.0 258:103.0 260:50.0 261:40.0 262:30.0 263:121.0 264:53.0 268:53.0 269:79.0 270:45.0 271:154.0 272:105.0 273:77.0 274:44.0 275:143.0 276:87.0 278:109.0 279:29.0 283:56.0 284:49.0 285:228.0 286:109.0 287:103.0 289:37.0 290:68.0 291:106.0 292:86.0 293:64.0 295:68.0 296:45.0 297:28.0 299:134.0 300:56.0 301:71.0 302:55.0 303:60.0 304:68.0 305:86.0 307:64.0 308:72.0 310:42.0 311:218.0 312:88.0 313:861.0 314:289.0 315:160.0 316:94.0 319:64.0 321:46.0 327:97.0 328:90.0 330:38.0 331:84.0 333:52.0 334:44.0 336:56.0 337:67.0 338:52.0 341:141.0 342:144.0 346:38.0 348:28.0 352:30.0 354:61.0 355:94.0 360:50.0 361:49.0 363:69.0 368:31.0 369:57.0 370:548.0 371:12602.0 372:5969.0 373:1566.0 374:284.0 375:117.0 376:49.0 379:60.0 383:49.0 384:114.0 386:38.0 387:99.0 391:41.0 393:51.0 399:29.0 401:172.0 402:52.0 403:47.0 404:73.0 412:31.0 421:39.0 423:25.0 426:30.0 445:40.0 447:39.0 450:16.0 455:30.0 458:125.0 459:549.0 460:443.0 461:108.0 462:83.0 463:44.0 464:41.0 465:31.0 467:38.0 468:48.0 473:41.0 477:43.0 479:33.0 484:35.0 487:40.0 495:67.0 498:35.0	14900	C01885	QHZLMUACJMDIAE-UHFFFAOYSA-N