metabolite_name	Bi_1_023	Bi_2_047	Bi_3_071	Ca_1_016	Ca_2_040	Ca_3_064	Cu_1_008	Cu_2_032	Cu_3_056	Gu_1_012	Gu_2_036	Gu_3_060	Ji_1_010	Ji_2_034	Ji_3_058	Ki_1_019	Ki_2_043	Ki_3_067	Lu_1_007	Lu_2_031	Lu_3_055	Ra_1_005	Ra_2_029	Ra_3_053	Re_1_006	Re_2_030	Re_3_054	Sar_1_011	Sar_2_035	Sar_3_059	Sy_1_003	Sy_2_027	Sy_3_051	Ty_1_014	Ty_2_038	Ty_3_062	Al_1_013	Al_2_037	Al_3_061	Bo_1_017	Bo_2_041	Bo_3_065	Fr_1_022	Fr_2_046	Fr_3_070	Gi_1_015	Gi_2_039	Gi_3_063	Go_1_001	Go_2_025	Go_3_049	Ja_1_024	Ja_2_048	Ja_3_072	Ma_1_002	Ma_2_026	Ma_3_050	Pa_1_009	Pa_2_033	Pa_3_057	Po_1_018	Po_2_042	Po_3_066	Ro_1_004	Ro_2_028	Ro_3_052	Sak_1_021	Sak_2_045	Sak_3_069	To_1_020	To_2_044	To_3_068
xylulose NIST	5214	404	26124	6002	416	4770	5206	1503	7447	6354	383	2175	9595	370	3031	1921	2460	732	12519	1191	4859	1846	4034	5144	2407	827	6675	4246	498	6302	10045	921	4840	6202	641	4043	3135	287	12980	7156	360	4395	7373	394	10081	2617	882	4094	1569	1162	3585	2122	2901	5008	9975	291	3253	8626	851	4970	6801	3330	14263	7096	565	322	3130	364	9133	2460	718	26414
xylose	113491	7590	580529	263601	10193	210772	199495	48077	265815	232617	9172	140916	229940	7405	81780	66639	72228	113174	360060	130416	99328	104411	151201	205795	231751	13899	261484	203980	27779	206325	364529	31824	216250	319140	24380	268223	87104	7596	327393	323835	1119	284644	208026	10083	179534	145284	134572	152735	66841	15227	238011	106368	45820	117629	313470	4625	109442	451006	26834	156806	162564	61763	388167	250361	7358	108384	163274	3295	214985	89241	24045	651555
xylitol	627	1814	919	933	271	1548	331	3970	548	687	1168	566	1152	7764	582	375	315	1441	712	473	366	1234	269	446	718	2889	612	1169	1665	733	1426	1526	936	1299	1254	789	1389	2309	720	597	2836	1224	320	2308	1210	566	2882	489	737	2771	850	814	8855	742	736	897	1431	1567	4299	491	774	1250	1192	970	732	1185	823	4037	842	519	6795	966
xanthosine	366	50	1004	223	98	132	553	107	694	204	47	138	2836	95	173	215	189	182	1466	158	234	1221	641	210	1557	135	187	494	79	263	480	116	195	267	84	60	1146	76	467	1405	102	518	226	81	1130	290	120	433	648	120	543	2233	123	625	331	90	593	1057	89	281	774	104	1597	1228	86	1147	302	90	493	670	102	1112
xanthine	34411	12669	40345	34983	6638	16101	47375	7509	38932	42819	5697	23486	45675	4689	26860	10094	1827	30236	43762	22860	43776	38104	33086	35114	39953	5909	33907	48292	10772	35497	66584	14901	34329	62348	19144	31362	43355	4558	39121	54865	9719	34577	26520	6233	53263	69856	7083	40054	34061	7926	34764	46467	9625	20143	52869	5578	20658	33017	18101	29789	44327	13161	64018	56054	6854	9927	40485	53558	43486	27891	16765	55542
vanillic acid	326	1923	7199	1558	2130	2031	555	3601	1359	1283	3295	1157	1075	3611	2162	12195	3824	5614	694	586	649	914	876	627	733	2267	1852	625	1979	2292	640	451	605	901	554	1156	1535	1772	1860	11076	2312	1725	1505	2958	878	623	3345	458	688	2488	1532	954	3067	2475	504	2460	1530	859	2007	3217	880	3350	828	837	1577	2444	744	1748	747	10059	3727	7575
valine	249980	531457	465093	400987	521913	504784	339064	444020	284398	309003	477954	602037	220443	358293	407670	384603	218975	602458	253741	790911	488616	332764	937706	633644	188238	339446	462414	276891	494942	189841	377024	871132	508046	207516	639289	555458	645178	407430	754861	321830	452652	263719	369296	354648	498156	344415	323974	518396	415824	327399	501520	344086	341129	531251	450575	553197	297242	87249	454274	416591	329598	260008	360032	584087	538873	152157	211002	849062	370097	292261	554287	248179
urocanic acid	1053	276	1987	930	1023	598	1247	263	1773	1590	1046	3396	1741	986	1406	965	403	2244	1140	935	1349	2876	1270	1130	1793	3379	2181	733	1019	1366	1377	1274	970	805	1296	1574	3699	875	1777	1793	727	1967	1869	741	801	3012	1407	1526	2018	982	1844	2351	420	2243	1422	2227	2390	874	2808	1625	869	1395	2174	2186	436	2339	2797	2420	1220	2460	1114	1950
uridine	779	426	4056	1250	791	689	1359	941	2589	1601	613	836	5319	587	1317	5087	1571	1291	3407	1380	1234	3723	3758	917	6617	693	1089	2244	775	1208	2015	1282	1013	1817	1429	614	17296	923	8240	5674	676	7030	1630	552	3156	1761	850	3272	1544	944	2301	4761	1473	5549	2317	520	4515	5660	1126	1110	1511	1092	4989	5654	722	10101	1701	1085	1182	1830	870	4861
uric acid	8587	4061	1699	7469	518	5534	7013	578	5570	1093	154	2199	5379	2419	9277	304	1040	1849	8102	3464	11705	6021	4664	6690	7661	5099	9560	8066	2584	14503	7446	12288	7247	5617	5359	6284	11885	6099	3624	2827	4246	2008	653	2322	4439	16664	383	5994	5013	2111	7175	6844	569	1401	15016	724	3445	2657	150	12261	3367	669	8391	8700	821	1048	1958	3301	10323	4296	2895	2705
uracil	98477	19882	126661	107119	19321	58191	166886	23944	137786	242866	20753	155664	149234	14976	64654	27316	22387	125479	146390	65687	116776	121445	85914	97800	152319	19451	83017	190930	23059	107047	206679	53281	96418	212820	58876	90178	128816	17319	94701	169808	13905	161422	87295	15500	205209	268630	24611	128071	145357	24492	163386	150131	26608	79713	231052	13337	88540	314153	43226	95370	143039	22677	260607	195457	16271	111374	188458	24702	159677	133539	17324	211907
UDP-glucuronic acid	1304	13626	2100	1354	1757	963	2138	2153	1518	2708	560	744	2434	2251	3959	2715	5405	4203	2770	843	4917	1956	1299	2828	1887	4252	1362	1674	4912	3783	1494	668	5569	3411	753	1927	2337	2060	1742	2349	4772	1087	1525	8278	1017	6500	1310	886	1525	5586	1831	2164	1685	2005	2536	1447	1774	2801	630	2098	1499	813	1950	1607	4946	2565	2116	460	1872	1388	6826	1148
tyrosol	2762	3609	1637	1631	5021	864	2126	10507	1728	3313	9041	2335	1931	10473	705	1557	6438	1581	1916	2479	768	7211	4681	1130	1822	2265	1341	1760	3021	5362	1576	3070	1027	1582	2866	1031	1954	5008	997	3860	10589	1108	2170	7150	2524	2147	1552	1629	3211	4138	3129	5053	10748	1980	2604	7531	1580	1571	12213	1285	2486	1200	2419	2724	3264	1185	2308	1202	2662	2583	14591	1725
tyrosine	57993	112369	364962	138245	77132	119609	76749	76937	168806	135591	73062	205657	95830	38036	155011	118870	64597	80724	94936	70733	178820	139073	158840	246694	81821	55680	234740	104866	41866	99195	148579	113506	205097	125803	81173	225577	226568	113318	285476	217337	79714	82223	132982	52300	47404	132772	93378	108942	53707	59487	140800	113498	73553	97624	143394	106467	132797	77941	181230	129324	60821	94180	139061	207256	53942	161591	96666	51338	53054	218199	73773	261626
tyramine	62588	391771	88766	119206	322038	97832	203879	465802	133897	217966	644076	146195	158386	650806	157400	366867	285177	591757	81324	710593	14855	798913	314611	46000	75803	434265	27258	44639	273758	95257	150149	603128	160213	144932	633955	21962	287769	287037	81658	296944	222062	515935	348950	579768	430440	39089	387586	548039	702169	429985	490034	739225	316856	1045046	159618	344927	90263	6229	420131	95753	227211	303271	387329	220372	512123	419288	104315	866039	320097	427819	336444	119154
tryptophan	15983	98842	138909	115064	99160	84193	22156	83987	68305	142360	21844	111007	56342	108440	49711	201725	85069	139663	22450	62355	32808	108395	54070	59178	30456	102672	83628	27264	170273	72081	35564	122711	47971	26915	166835	65080	78462	92307	113334	62990	104994	93143	149493	108429	48599	32747	51120	105890	81686	86184	65104	38917	55337	128368	40964	87474	90977	16338	133855	75496	29055	54338	95811	65891	88193	284375	27017	60156	31515	83084	90573	114329
trehalose	39653	4196	964	949	15531	1579	818	10660	4045	585	424	794	2825	2367	355	1676	1585	308	1069	546	1446	297	4274	505	794	15841	4849	267	3345	2215	2374	1473	3146	673	1279	685	469	24151	484	1411	17618	1899	698	71976	470	33179	53419	289	2728	41388	5888	5253	67966	752	485	11915	555	2246	9704	766	1068	949	612	2399	51101	4395	773	8188	389	1515	50321	486
trans-4-hydroxyproline	7954	29372	18693	14095	12876	18992	12919	22459	10814	5163	21854	6362	13980	12417	6826	30512	21791	18530	7554	8613	8244	9687	17885	10532	10257	12604	11414	9801	6879	22934	12026	16397	7539	8189	11014	12519	22014	24097	21617	26266	23935	15488	14726	13032	19071	6857	20089	9755	14832	15712	13723	14413	22303	12084	10545	24575	8242	14444	19449	11534	24415	16981	10955	11785	25086	13450	10800	15996	12046	10112	34354	14106
tocopherol gamma-	378	2898	1764	3459	1964	2290	4791	1803	3554	4249	2439	2493	3893	4039	3537	3632	2627	1659	5739	3158	5439	3932	2684	3569	5758	3328	3433	4583	1594	3989	5476	1848	3104	6599	1538	2651	2361	1703	1658	2671	1410	4188	3047	2582	2735	3674	1342	1451	3360	1918	3407	3979	2712	1815	5258	2421	4267	11096	1003	2994	3267	2160	2716	2799	2715	4875	8534	1122	3936	3668	3625	2722
tocopherol delta- NIST	1925	223	917	1673	615	987	1233	629	1262	1761	609	803	1587	796	1158	164	827	614	2227	971	2191	620	1043	626	2181	730	1079	921	653	1884	883	536	1390	2060	671	390	558	537	927	1116	521	1738	1000	623	1098	1879	844	850	1211	721	1361	1822	534	707	1513	538	2003	2984	682	1479	1449	756	1010	804	718	1969	2499	622	1569	1384	146	1262
tocopherol alpha-	84743	36767	30198	73760	30576	72924	95318	26712	73129	96034	24124	47197	74797	23677	88986	76550	39931	32102	119752	52885	133703	94765	35251	75038	138975	35215	75466	95816	15570	84058	134487	32206	71104	136008	38231	57839	55615	20695	40566	51776	17471	91491	59600	26454	65144	74309	42257	29189	52524	26462	66889	88879	33741	37486	73645	28997	100815	260882	19002	82310	62421	32780	43861	51977	43058	97571	150547	28291	61680	58265	33352	46306
tocopherol acetate	5364	2356	5111	1654	1417	844	4151	2776	2893	2239	379	1602	7290	923	982	1669	5207	1657	6707	2570	1764	2297	1728	1981	1105	1971	817	2491	681	2121	1720	943	846	3564	3256	2323	4361	1651	1849	7851	1547	4577	5777	4182	8216	6872	2535	2027	4564	1716	3653	5768	2716	2605	8089	2087	6758	8182	934	760	5979	2939	1175	1472	2055	10497	6085	2277	5659	5993	3937	6045
thymine	31395	8471	50012	27601	7771	27845	59425	7243	47239	57680	13936	31298	39529	3608	17424	10880	10721	36915	42626	23800	36602	49289	26848	30353	28672	7141	29298	46343	7103	31614	52156	14372	27987	68823	13184	30637	53356	6774	29219	77166	5833	50671	44213	8791	64275	71013	8669	41599	51735	7744	64805	68273	13515	24105	70109	4785	25524	73955	15770	45188	46857	6835	74708	69558	4152	25668	43452	5977	46379	54649	5184	75344
thymidine	4687	1120	1920	8307	1563	4171	10991	1838	8146	8286	1095	5904	9507	4040	7075	852	2068	3159	14421	3499	7784	8712	7641	9163	8159	1596	11952	12815	2350	10099	11984	3170	6008	14694	5061	6087	7218	1550	5396	8474	1000	3039	6817	1000	3148	7986	2732	3179	4227	2604	5134	9043	1826	1774	7150	823	12346	11471	2110	10221	6939	3809	5053	5167	1294	4999	4509	1681	4842	7007	2149	3381
threonine	21203	110451	45432	38065	88208	26159	25605	62859	24728	29258	83622	42220	23644	60426	28993	29520	42090	45491	19341	39018	28811	27560	53556	53962	20769	52186	37209	29301	96443	18546	51332	42352	50335	19394	51065	44519	29621	84070	45582	25538	73101	43327	39473	44439	35292	32475	67951	28413	34364	46613	33674	32811	51329	34004	43892	107375	21494	20353	86156	28067	27705	42577	29165	52527	89269	24563	24657	29743	21795	23627	108810	23806
threonic acid	732	707	886	1396	618	1665	2665	355	3391	1664	1183	738	2053	1120	906	397	791	324	1900	624	2754	369	1015	861	999	1367	2400	951	889	3148	526	519	2901	3194	668	3375	568	1862	1360	1350	1090	1605	1028	452	2477	786	1275	1036	552	607	1386	514	971	256	1126	1046	1174	1927	629	2389	1431	964	4355	184	763	579	1681	684	792	560	1335	1639
threitol	136	1538	2446	1359	1565	473	267	2069	173	258	1419	124	338	1947	562	2837	2139	1750	312	150	448	651	2298	392	227	2044	556	330	1782	374	442	486	423	646	632	463	4115	2516	441	2870	134	1040	325	1954	4485	308	2641	315	173	1875	637	194	2103	888	132	1429	512	1538	1496	429	260	2709	613	188	1391	1581	321	2166	208	234	2133	568
taurine	664	20641	12200	1403	13881	4124	1278	10440	497	919	6873	1335	378	6513	11678	30424	7807	30300	685	23458	15589	5520	5975	9951	842	3648	5364	783	5943	3590	804	11944	11271	765	22265	3868	13350	23038	5104	8196	6895	574	1363	1764	593	477	6536	1145	28965	3797	5830	1364	3570	3622	548	916	967	294	3450	9010	524	3151	88	13700	9887	1914	339	9094	1280	796	19861	18532
tagatose	476	190	1034	508	315	300	492	524	458	576	332	12	924	157	274	506	302	284	681	118	386	350	421	251	376	506	156	311	373	1142	512	209	252	586	111	266	131	215	392	384	301	210	537	343	1027	191	584	302	328	539	338	441	403	436	1038	227	399	679	316	415	1218	445	1475	531	542	354	204	412	598	229	318	2012
sucrose	18326	3964	1263	3861	82218	6424	6648	1808	6326	14050	2563	1792	84080	4466	3364	5479	14721	709	15601	4540	12798	39409	46700	2770	149019	66426	17073	3837	9448	4033	70567	392	45597	113733	13885	8254	64364	3405	11277	3913	45030	1869	8485	4290	15732	13841	24321	2006	95227	1848	6431	41322	6982	2015	30478	1113	8850	16514	3063	23123	54840	87891	10750	7304	53667	3283	45404	15193	26368	6140	2597	1766
stearic acid	908765	573581	517681	777934	797237	643999	923263	669665	933846	831218	541293	741360	859616	928995	1234980	482247	1068670	708513	1188664	457405	1234548	728254	337690	705660	1093801	944122	654916	597496	884170	877038	1006304	622736	827367	1053727	759453	956062	1132504	568348	571570	772985	559789	712417	580425	590580	800920	1004180	691318	536713	682794	646412	725122	626195	408060	748724	634630	608083	987128	972638	805563	1036507	654035	415696	714102	645018	936059	1110072	1004931	417880	1148097	407260	437782	689461
sorbitol	7753	3855	2250	1676	51870	1907	1978	7708	1406	2976	4515	2034	7967	10684	1853	8689	9462	3058	3302	1550	1682	18242	2468	1448	58914	43526	1995	2443	5530	1050	29734	1395	2261	46289	6908	1049	34157	3005	2698	2302	25706	2648	2853	3521	1419	3629	12322	656	44389	4769	3107	3120	10803	5223	12937	5134	3590	4386	7676	1996	26008	54449	2557	5343	30904	3153	3584	8005	7939	20319	9181	5617
sinapinic acid	765	2542	652	600	4849	570	635	4100	760	809	1634	532	1017	4872	694	1013	635	493	793	624	776	195	662	541	871	3804	593	729	1872	683	882	358	459	1046	515	545	770	2715	620	868	4880	1398	705	5217	616	641	2101	543	700	5134	695	776	3303	654	891	2690	891	1769	1997	782	912	5776	531	632	2750	1458	981	1008	860	561	3650	860
shikimic acid	1467	3827	2997	1872	1906	1552	1599	2044	2016	2357	1243	1829	11289	2267	1134	3753	1985	1709	3137	1047	2838	1669	8507	1369	2990	3236	2856	1918	2736	2359	1695	922	6427	1769	1904	1923	2089	2995	2246	2371	4200	3061	1889	3182	3124	1924	2131	1104	1427	2523	1755	6208	2235	1820	1530	1563	1760	2129	1424	3908	1923	2285	2213	2203	2669	1808	6729	1190	1686	3495	1827	2132
serine	29819	233331	91587	61941	79353	21262	75938	75099	93185	60300	119368	91575	63703	251460	45662	53999	110528	116802	47179	111513	59876	122892	116940	72686	71515	161261	114377	86155	274958	62120	113456	145445	66830	41862	135875	79131	102893	156458	139484	25197	185473	110807	105715	68924	48522	125670	102119	72133	112692	102638	114932	133140	83362	98954	146204	64885	67107	45537	217478	72319	34066	70461	73770	169286	75024	136730	28637	90356	41141	75285	120729	66074
salicylic acid	498	271	596	1000	235	657	602	567	1149	803	551	759	1066	308	374	1125	441	686	947	536	803	836	487	625	444	197	642	647	215	800	608	491	601	952	367	663	733	230	589	1351	343	586	1201	398	875	653	524	715	699	306	734	800	293	598	562	314	901	745	335	966	1058	476	592	585	336	491	1077	436	814	1119	470	964
saccharic acid	166	606	150	115	420	97	157	597	362	133	536	119	204	956	94	341	872	64	134	84	170	183	60	185	113	978	172	94	112	177	207	29	203	187	369	157	124	770	108	221	954	268	137	988	92	113	172	79	125	370	190	101	1430	90	168	467	206	176	432	230	179	809	145	100	556	233	200	402	162	96	588	260
ribose	53468	10799	143096	57593	10340	23481	61270	17570	111772	64805	4062	38675	64370	8570	50095	18304	19332	24049	98248	39258	115753	26873	36744	90493	55281	17941	74310	62250	9662	55428	100233	18015	74287	123237	13404	45497	54956	4819	69622	88029	8187	27489	63917	7051	75987	63860	14643	38215	26243	19589	69779	28033	14463	25818	90336	3034	68870	3469	8703	71864	47390	1455	93456	64362	11542	11458	61883	4056	67077	32845	9343	143402
ribonic acid	841	2623	955	1458	2603	848	1196	2002	1252	963	2257	659	1651	6569	2595	1254	2398	588	1732	1690	2982	897	3036	2487	2265	2793	1204	1295	2788	2680	915	1729	1602	2176	2825	1197	568	4341	1332	1987	3436	915	1033	1626	1050	1343	4531	509	771	3769	961	1182	2938	802	1177	2659	1214	1509	4486	1395	1378	2742	1370	412	2396	837	771	2363	744	1753	3303	996
ribitol	5327	2195	7490	5768	3457	1938	1414	6182	5902	2385	1931	1171	3610	10704	995	7115	6934	6162	1981	1333	1530	3944	8498	1482	7117	3932	2087	3957	3371	2767	3828	2040	1895	3074	1323	1447	13395	20497	4554	8998	12565	4517	2894	1603	2468	3495	3127	1355	3062	3103	4837	3292	6631	3796	3281	2152	3751	4838	6539	1369	3245	7999	2270	2963	4861	3528	2647	4938	2601	3913	6738	4062
resorcinol	658	65	133	936	110	298	1249	86	1160	667	85	732	1241	144	318	89	105	245	1440	125	212	263	120	208	1134	71	309	1091	143	312	1158	60	210	1122	75	127	190	82	121	417	67	1175	378	63	326	661	91	543	197	84	633	696	93	311	722	71	880	2294	67	381	268	89	556	147	107	253	1716	105	1962	293	101	219
quinic acid	2760	1772	280	673	12141	809	919	628	1078	1803	762	278	8548	1457	429	441	1127	248	2052	580	2058	1939	6524	369	15221	17177	1783	685	1818	768	8370	277	4105	13889	1571	753	9197	1476	1542	2119	7614	389	1403	1514	1656	1513	3952	393	10651	1111	608	3383	1157	469	3389	601	920	1109	1383	2790	6219	16296	1003	459	8567	702	4786	2356	2505	893	619	313
pyruvic acid	1462	3133	1678	1755	2957	2507	2014	1553	1848	1428	1664	2001	3207	2261	1724	7000	10066	2212	2711	1974	1912	1921	1463	2382	1808	2239	2065	1271	2431	3787	2891	1107	2237	3307	1465	2501	3303	2989	2286	3274	4993	176	2794	11447	1886	1761	5439	784	1603	3317	2625	3093	3718	1747	2295	1950	3089	708	1174	2002	2470	9854	2330	1768	3980	178	1943	692	2035	3046	4069	2234
pyrogallol	585	344	210	472	278	754	1191	342	1670	633	680	684	903	635	433	1283	390	1096	706	764	1618	613	279	341	464	651	485	516	270	2237	1020	190	237	867	378	495	1888	919	233	2614	1344	857	826	1004	1059	608	509	476	321	342	1005	490	679	1235	398	251	504	701	810	371	562	1331	594	292	308	467	1970	230	358	685	221	467
putrescine	1406492	566340	132170	517440	421106	500819	1501205	421096	627144	836019	1225865	902111	1121966	449484	363223	502876	398912	449791	1113055	1129516	282983	472179	698268	311390	935673	262970	637704	1584187	211826	1663362	330602	622057	166273	367969	817533	535730	79719	520855	333191	341750	322802	492388	398396	743810	693457	744877	645797	689741	851812	405050	809410	1145783	597273	918176	772478	711450	764710	304418	1216617	793864	1496005	418614	628219	327447	499475	340445	1166900	864464	997803	830862	544720	102787
pseudo uridine	4860	1568	4681	14519	2576	3822	6767	2623	5381	5365	1024	4273	11538	3687	5117	3337	4199	5744	12217	2686	5063	5291	4726	3961	8763	2093	5331	7411	3964	6460	9542	3272	4695	665	9042	3934	21809	8732	5783	7028	3956	5905	3382	1642	2737	9315	3057	5871	4523	1640	4428	3593	2610	3134	2052	2050	6078	11929	5525	5132	6611	3628	8548	6495	1814	3385	5639	4175	8050	2826	4766	7589
propane-1,3-diol NIST	5971	12723	3277	4542	10287	2976	6582	9521	5637	7481	13247	4019	8139	11848	5215	4809	10286	2423	9122	3932	6550	6704	2735	5123	5457	17768	5359	4250	9407	7953	5199	2961	5587	10253	3596	4460	3495	15038	4564	9226	15544	531	4811	18543	3697	7021	12672	4249	4334	12049	4133	4907	6148	2955	4047	8100	7219	1197	10411	6850	5259	10327	5621	3850	10162	1317	11000	3009	4317	7495	3884	5883
proline	196647	310073	133460	280667	101361	15923	231861	294420	105236	116512	115056	213733	133151	69721	13254	60184	93535	182843	125911	113290	22744	80941	264988	122650	133509	67971	100286	217653	152288	59738	337344	216200	197245	94443	166902	131147	225007	111554	203917	156083	149104	69793	225860	46512	255467	212600	106569	126244	216582	94871	197067	200958	118834	75850	388122	365110	86347	15846	199226	73893	277278	83531	123552	300175	245876	17760	138954	255917	229370	82636	356481	76559
piperidone	24362	3220	32865	109528	1887	49145	36320	2526	3540	18404	12465	20673	28610	710	1690	38582	615	73376	50673	51265	9466	20127	68234	8210	90493	475	10357	74972	1057	5497	82518	53227	39169	17382	4344	13408	20987	1893	8974	23265	4021	75008	204561	1627	58926	21718	7676	5039	160453	598	45907	88799	7074	10437	85531	1367	15540	228	1384	26063	141012	6859	15024	37885	3711	33715	15248	10916	37227	16033	18384	20403
pipecolinic acid	20624	880	2264	8845	1719	5349	11765	1083	2721	3117	745	8875	10902	308	2121	1645	590	3084	7820	2267	2612	1757	4294	2509	6196	289	1817	9740	981	4058	19045	1841	3189	3457	726	6696	2382	1116	1357	3066	961	1832	10661	409	23792	5545	861	2365	7473	406	7747	11385	1345	1336	25075	1842	3700	580	598	6295	26038	819	5439	6405	852	1077	4465	1843	7136	2314	1869	1151
pinitol	538	642076	788	1155	317424	660	436	692836	1255	633	547695	659	1103	386899	865	3563	1017059	850	781	723280	834	210	61705	453	500	842053	417	584	705457	903	576	432740	995	1024	287501	838	5278	491751	7129	1528	879357	1744	1011	785799	905	1175	716767	626	139	1016695	589	800	1298113	1288	530	540205	2297	958	367028	888	833	1095087	701	578	524134	515	791	738023	828	2868	730027	944
phytosphingosine	14350	2350	3130	4474	2271	2568	4791	2560	5011	5899	2159	4837	7097	11556	3977	2181	3080	2673	10055	4755	4566	6048	8503	5299	6889	36357	5155	6552	21787	5546	4734	1053	5136	7703	3373	5115	1714	1639	3577	2675	2686	6828	2571	1931	3298	4882	2968	5229	4933	6759	4294	3976	2467	3312	3800	2281	6941	8857	4605	8487	4056	2087	7467	3251	3011	11865	4255	2058	4673	5529	2914	4972
p-hydroxylphenyllactic acid	430	7942	827	1190	4326	5019	699	4837	832	1332	5733	747	494	2802	2326	4059	3736	579	552	990	2157	305	1885	3039	519	2551	1406	336	2005	1243	1055	2876	2318	1319	2344	2403	3049	6353	1434	986	2992	1469	338	2846	308	597	5947	897	236	3683	641	515	5232	486	468	8091	402	1725	7194	1373	408	6450	774	645	3238	1859	798	1761	457	1365	3730	856
phosphate	5040	11435	2745	4168	7417	1472	4824	8135	5727	4303	1296	621	9715	4152	6210	3690	15420	1247	4948	2695	10078	6736	1563	3755	4308	4847	9912	3423	2709	6203	2430	2279	3046	6443	4693	4034	9378	4591	2788	6116	9376	7894	4819	10504	4013	7690	6118	4106	6687	4873	7098	5898	19510	3692	5924	3871	10186	6552	6181	6896	4007	12468	4536	2589	9032	4702	7291	13376	3371	3490	4636	5993
phenylethylamine	2351	5286	4630	5334	19272	2095	3273	17833	2830	5366	39230	3691	2582	25997	1095	6622	4158	14809	3833	33573	1033	27280	18555	1499	3900	12928	2676	4262	6851	3086	6639	25290	2532	2532	22007	2286	7976	11407	4591	7936	4958	8031	7727	19241	5097	4099	16290	2854	24008	9206	11877	17283	14487	27531	3114	17194	7083	3634	18760	1331	3178	14533	5090	4041	28130	9703	3763	47864	2020	28032	15377	3461
phenylalanine	36576	115742	193417	78761	111909	37351	67157	88560	100863	90555	123940	125203	69117	114123	66235	165457	94437	194425	55601	139811	82639	238999	153412	133965	46201	99450	132402	65535	131481	62746	75894	159831	100885	65992	157010	118198	209594	108169	176773	205253	131076	171949	97205	162255	93392	79919	111280	166843	156221	103550	150042	137908	64839	245762	87394	95651	63361	47192	173755	65127	56199	96943	116568	180580	126627	244865	63999	156989	73702	219530	93911	174731
phenylacetic acid	5450	641	4582	4732	1363	9494	5347	924	3106	5102	1834	4196	5364	715	12466	6910	496	5834	4975	3242	9142	24386	6138	7945	4330	541	13073	4177	446	20887	3312	2266	19681	4847	1324	11225	11517	3941	2780	9614	875	9363	13667	815	11175	5007	1216	3138	24333	655	18108	50106	1696	5220	9352	626	5584	10402	890	23596	17877	1944	9372	31878	723	10308	3607	908	6624	21454	1047	11627
phenol	7317	20075	3621	5559	19118	4598	8605	19852	10859	8085	10024	4535	7378	20431	6830	21687	26620	2299	9400	4545	10777	5733	3192	5878	6738	27523	6908	5229	25932	12948	7421	2265	6966	9743	3067	4553	6358	17458	3906	11751	26831	417	5013	28184	5357	7558	26692	5294	4237	24067	4058	5079	22483	3486	4696	15450	7205	675	9257	7365	6358	29864	6564	3280	25997	1215	11298	2724	5335	6139	14673	1837
pentitol	199	1662	229	248	587	998	180	1805	248	157	1039	105	258	3500	212	354	976	246	172	1546	244	263	4684	414	227	2987	372	152	1654	1398	164	1539	188	299	765	126	326	1644	2038	313	2069	264	112	2384	146	186	2050	123	184	3161	149	303	3961	148	232	1439	267	242	1783	142	212	3249	205	136	481	260	190	1994	175	171	2470	277
pentadecanoic acid	40686	14944	20343	14614	13550	12240	26193	19932	20947	17493	8305	23067	31381	31683	13115	12047	27707	10077	31774	11474	19097	23478	11527	19394	28576	29006	16145	29317	20652	19257	22261	10853	12809	31151	14448	17992	22710	9078	15546	24001	23315	3677	11854	21519	25263	41885	14221	17464	17888	27971	15574	29120	27060	15619	23774	10215	20630	25694	14182	19446	28425	23370	21212	21671	14819	11308	35216	11839	32186	26679	21517	23878
parabanic acid NIST	2632	2833	2007	2306	1769	1788	3050	2599	1985	3029	2026	1494	2032	4661	3353	2449	1851	2008	4283	1877	3387	2175	1070	2422	2795	2014	2823	3473	1149	2111	2661	1514	2768	3702	2398	1618	4256	2528	1299	2551	1961	649	1909	2093	1465	3844	1731	1100	2995	2347	1840	2278	1970	2226	2405	2254	3432	2423	1667	2339	2469	2439	1318	1249	2555	1224	2570	2065	3664	2093	2026	1680
pantothenic acid	1486	6252	7991	11265	3097	9653	2742	4401	1835	9224	3452	10071	5768	4062	15675	8334	5940	6763	3338	7041	8335	10756	7606	14608	14595	3051	14385	13870	1669	19869	4590	6477	9539	17252	4200	12332	11475	4470	6657	14194	5208	6935	9682	3878	14251	21173	2535	7503	10329	4264	6148	25633	9403	9463	2079	3853	21690	13823	3281	11071	13471	4088	8783	7109	3873	892	4065	6653	1189	17671	5091	11018
palmitoleic acid	10054	563	2483	3584	979	2182	4997	675	5718	2413	1825	3514	3074	268	2725	742	515	1213	5480	1141	4985	1278	828	5394	4872	612	3330	2459	339	2872	3029	748	1981	5244	3179	7794	1724	903	2517	1976	1235	2986	1697	864	2667	3630	894	5306	1408	534	3024	1428	275	1604	2936	687	2862	7326	1351	4042	1733	392	4495	1990	845	2108	4049	513	3921	2116	542	2725
palmitic acid	232335	69936	113437	197814	117720	127601	195775	88098	198561	159572	101364	137360	152153	98261	174247	70559	126032	95390	220527	79810	225163	120715	66611	154595	186792	156052	135741	109842	80932	153922	158903	84206	133439	223047	177432	183426	184494	81433	121257	132811	74554	68296	101090	88020	126355	172916	106275	129518	112487	86706	142094	99375	48055	123139	144277	91514	193914	161009	124507	192713	109447	53624	135200	105729	150374	191329	182108	56727	188791	97095	48276	125190
oxoproline	56745	367362	63640	86583	416483	91480	61545	312574	58420	87926	340035	55584	54924	369961	308646	174100	336259	73060	56721	82079	169527	58003	84087	129200	56220	355208	99924	64014	297168	48067	77659	259913	153781	112476	490827	83723	115373	630055	71646	75373	353992	137407	59269	572631	46565	101192	479057	66709	48333	474063	38250	92982	383070	110196	54785	363522	50243	228173	427187	91685	63786	346289	43290	64627	390081	42098	86549	316439	49504	52093	486020	50224
oxamic acid	566	1239	944	681	1970	643	474	3097	1480	866	2284	842	331	2065	3369	1394	2133	822	479	846	2723	642	626	2391	447	1973	1756	673	1568	1352	597	2971	2417	636	3261	940	2614	2673	722	1198	1473	342	1211	463	495	1699	5635	1035	722	780	655	758	1048	4772	447	1352	1524	730	671	2669	840	854	379	604	1219	139	319	2621	43428	538	3543	719
orotic acid	216	409	151	705	220	131	1193	465	1113	517	571	571	443	216	398	417	219	995	333	495	273	468	219	273	553	216	486	877	142	342	894	615	193	472	1147	262	512	393	486	421	269	213	436	209	250	1379	702	412	341	181	220	550	199	534	555	490	356	503	461	395	359	398	498	1049	418	167	2689	246	627	129	495	360
ornithine	55870	3931	106782	52814	24187	116565	60274	24083	37067	39498	26989	52546	39707	23536	140167	26372	15730	30792	49233	47816	77987	22775	63102	157849	19651	67775	106023	39943	32926	57900	7429	38069	133565	52577	39922	161661	14623	33860	57802	41914	13064	21984	33220	21532	52588	42596	44642	45616	34258	35990	23090	21154	26753	41489	44869	36826	38788	24068	31069	67033	55508	17226	28528	32131	31794	14556	52990	26299	38525	42065	15949	17165
oleic acid	114776	2702	34582	40401	15738	33489	67393	18500	75909	30762	6062	40064	40253	3540	43386	11213	13377	3921	75123	20656	80971	24749	5407	59703	67431	16368	44981	35885	21210	54103	40222	13551	22855	60740	39881	86915	26911	10914	36933	23595	18016	49928	4974	17711	33953	37320	13329	54357	19612	2435	41653	21926	5469	29018	45056	2482	45698	89367	8313	56433	25749	8527	61558	30075	4653	51644	46634	6704	58986	24637	4484	31878
oleamide NIST	1864	2387	5397	7044	3643	8047	7401	2944	4630	7699	3129	3666	8679	7553	9303	8572	3399	3211	9495	1160	6141	10328	1779	5420	11067	6656	4778	8061	7352	5798	6639	2182	5349	6384	3308	7547	2059	621	5692	5443	2416	8355	3177	3829	12846	7542	2796	3150	5770	1312	3756	722	1500	5789	3951	2405	7382	19663	2726	9076	7903	2934	3214	3775	4236	10313	9930	1966	6656	615	2243	7879
octadecylglycerol	42175	2234	12600	16898	4683	6993	24555	2633	10553	25127	1765	4930	23375	13386	13685	5118	2260	6494	16206	7069	13923	23492	26719	13047	32817	11258	13633	52824	22340	24028	20679	6367	13232	30723	7291	6603	8121	2079	10360	13813	4527	9507	7534	3825	31665	72070	2528	10358	13818	3893	12005	12553	1791	5065	24900	2106	11551	35920	8754	10932	16331	3135	26297	15078	584	15604	59432	9592	23749	13541	4666	7914
O-acetylserine	757	668	718	1578	896	668	999	1270	735	1834	1263	438	1013	510	390	1190	752	916	1069	305	296	1037	543	403	1135	940	641	2043	761	468	1128	279	447	1255	541	349	845	222	412	825	955	1849	1168	718	509	2374	1707	480	1742	1047	661	890	1096	877	1308	1128	1814	1498	1082	383	1515	1397	1061	503	1218	1896	1250	646	747	1374	956	651
norvaline	2198	1707	14517	29972	2879	15209	1826	4950	7413	21365	7429	51988	4291	2199	3200	21132	1122	31385	2513	13952	2563	9114	20641	7612	2905	1470	5831	3502	2017	2389	3442	11800	7702	7356	3097	12717	12261	2809	15078	11625	1403	16945	43262	1216	12906	2396	3300	21264	26389	1022	8304	3866	2314	31733	2260	2617	11213	25437	1545	6024	3662	3903	5704	2466	3615	19154	3115	18548	2901	10954	4944	8634
nonadecanoic acid	1706	1402	1263	1872	2196	1631	2203	1726	2126	2438	1340	1932	2350	2022	3331	2475	2753	1167	3097	1081	3522	2385	796	1809	679	2231	1564	1532	1916	2396	2637	1248	2140	1608	751	1800	2918	1381	1517	2417	1585	2588	2252	1660	1999	2701	2167	1526	1552	1812	1301	1699	1286	1962	1089	1451	2518	2760	1946	2036	1658	1376	1449	1212	2254	2658	2712	1159	2635	1495	1100	1482
nicotinic acid	21046	11325	31841	55812	15939	44594	51142	18670	50136	46984	20038	29845	55582	16883	56473	26866	15761	22298	53675	36806	64863	42692	53115	54630	51889	12301	54337	54134	8910	52746	48392	1723	56132	78048	22773	43714	35711	12913	32662	68317	10458	52370	45584	13169	42547	69129	19734	29136	27342	13916	34291	42147	20687	17482	42409	12787	50064	130643	18498	53012	53046	30029	46538	35502	13511	62505	53401	17408	31672	50934	20578	40637
nicotinamide	741	374	469	954	580	704	1420	684	1105	763	534	687	1251	640	1272	837	1062	333	882	766	1142	1041	533	838	951	607	843	959	1175	1162	833	681	973	1947	967	595	1691	735	513	1579	704	488	749	1355	835	2700	1243	917	501	681	707	830	692	963	638	481	1103	2584	654	906	721	1111	678	737	191	485	914	724	1294	911	627	692
N-acetylputrescine	47531	3527	5482	16205	4457	24448	34691	6026	16197	15999	25530	16677	20935	3937	57495	5962	8130	5880	28990	16939	38393	4290	12779	8971	17298	4844	30410	21528	3188	33427	9111	9489	6449	27094	5452	36170	1630	5770	5972	5871	3494	8379	822	7647	9744	17625	18639	13891	11957	6825	14281	30108	11039	9465	13468	12980	16350	12568	9930	35398	12521	8947	8470	6260	7488	5140	24358	11032	17795	14975	6451	1983
N-acetylornithine	4052	467	1827	2327	978	3998	2510	1006	2296	3214	1281	2098	2659	957	4031	977	1031	921	2237	2247	4327	1805	2523	4235	2667	949	6029	3916	497	4150	2716	947	4742	3413	660	10553	1833	650	1434	2560	15246	2144	2438	949	2827	3943	963	1768	2086	630	2949	3364	1132	1518	2839	1155	2475	89345	1296	6728	3061	1223	4334	2094	755	2134	13864	923	2481	2648	849	2428
N-acetylglycine NIST	757	1599	1219	277	1896	1170	215	826	416	306	3168	242	352	432	387	348	1265	190	805	1694	271	905	272	253	166	1043	1198	86	418	376	1199	304	257	281	462	153	1896	7144	1820	382	1195	634	356	1211	419	230	1789	342	1232	1183	1481	280	577	233	1473	3854	336	591	241	541	811	677	179	1734	1337	700	296	921	1030	134	743	281
N-acetylglutamate	640	385	256	673	964	495	556	652	390	506	1779	251	787	545	3533	441	317	180	821	545	1736	479	306	856	452	640	1064	491	405	592	611	343	1266	1813	1378	2439	431	2982	253	730	557	189	500	455	254	460	1119	212	495	455	326	643	570	241	650	479	454	418	2483	1387	662	642	217	442	479	198	2128	1054	325	585	269	268
N-acetyl-D-mannosamine	1242	17026	14315	967	6359	2416	4580	1786	4380	7784	2942	929	6574	3765	1769	5594	4056	10619	5504	5994	4903	4123	3762	623	4181	3051	2943	4274	2126	1908	3327	2237	10403	1221	4067	242	396	4858	6103	7074	2252	2410	2783	1887	1140	1809	3318	1677	1960	1405	676	1748	1591	2051	3847	9725	2214	745	3673	3156	1417	3893	5006	3199	3310	4679	2062	164	2516	2648	1849	6997
n-acetyl-d-hexosamine	3040	373	5381	1673	594	1740	2940	828	1945	3214	458	1348	5764	1368	1012	1501	945	748	3154	570	2633	2065	3255	1256	3590	1030	3328	2965	791	1407	4620	433	2107	2672	679	1061	2589	503	1607	6345	928	2073	2320	529	6484	1309	956	2978	2028	692	2243	5080	1266	1691	3667	472	2341	6468	1110	1393	6801	1352	6849	3074	561	1894	2666	398	2583	1291	678	4112
N-acetylaspartic acid	1081	915	12085	2944	92	3138	1679	2106	3774	2783	902	2326	4201	1635	1072	1463	2817	1943	3675	1528	1635	974	4945	1786	1865	2372	3318	1970	1437	2625	3186	462	2844	3521	874	1393	2529	1226	8873	5585	498	2857	3505	1165	4197	924	1160	2076	1259	1121	2409	1638	2428	820	4117	1172	2166	3593	1515	2046	1915	3315	6417	2259	957	2799	3272	366	3408	507	762	11850
myristic acid	13416	1613	7440	9486	3229	5813	9949	2207	13249	6436	4981	8547	8025	2006	6170	2438	2158	4513	11239	3298	10029	4368	3786	10359	8918	4158	7937	5479	1252	7822	7855	3186	4469	10799	7360	14142	5239	2076	7741	6455	1584	5406	5318	1981	7044	8696	2840	8112	4783	2063	8025	3510	1257	2713	8435	2336	9572	10557	2920	10044	5289	1644	7796	4966	3442	1872	9905	1381	9193	6266	1718	7087
myo-inositol	15383	72134	6140	5568	31518	11152	9949	65064	11241	16352	12635	4625	69128	109645	6266	3678	73915	3197	18199	54240	22126	7564	50060	7117	26970	126493	19387	9760	80681	14094	15777	53733	46383	21908	57317	10235	12096	21371	14282	8253	67981	5020	4947	80387	21018	14201	40410	6915	13998	66398	7815	30090	34457	5199	10265	42175	9061	14587	72473	28775	13215	43308	18086	14081	59950	6058	42586	54893	11991	7156	89062	7357
monomyristin	532	218	663	500	465	259	1882	553	1568	395	1011	1039	643	119	412	365	429	259	990	205	762	327	232	1069	500	195	636	428	177	633	742	191	520	661	251	1036	483	454	1041	667	1344	608	309	726	374	639	560	545	315	237	380	279	124	335	361	331	521	1619	374	1880	455	730	1667	894	316	496	729	92	420	955	198	1066
methionine sulfoxide	16164	3893	35645	28309	13492	24804	32096	13965	54186	31517	15587	43013	24033	13938	35315	13174	6912	24837	25287	33699	47820	25019	40207	61200	21066	13714	43425	23462	15187	37891	24001	28977	48991	25483	27019	56651	19075	10432	36680	32026	10600	16186	25786	9558	39090	30882	10999	37146	27844	7224	36864	23888	5714	19871	38086	11825	24753	10292	17172	38260	23531	9516	54293	42782	10510	7316	9120	8298	19217	28571	14079	29577
methionine	13719	46197	58143	36087	39746	44225	21728	27389	23936	31759	39743	66092	24338	31912	38833	51391	24287	62091	20207	25052	23395	53269	40669	38612	16320	31564	55448	25196	38039	19065	32152	66836	36969	23480	61538	46907	85672	44404	72222	25421	42328	61429	40512	53383	32915	28559	40105	63769	38247	33538	41506	30529	28457	67881	36155	38290	20462	14502	56911	26105	20472	34938	39898	58059	47560	52919	24739	24329	29369	38575	36707	38018
maltose	15494	443	990	2845	6199	6294	1781	4018	4808	3321	1502	3915	3891	3172	5807	6713	5116	416	1174	735	5640	1762	1814	3759	6450	5763	13210	2911	12081	7081	9183	2055	5510	4565	1868	3792	1575	1370	2924	1296	2153	3226	3708	27571	1145	12555	21787	1458	1751	16467	1893	3696	26980	1691	1327	4835	6542	9999	3527	3393	2142	3221	2483	2813	19996	3570	3111	2888	1114	1332	19452	2319
malonic acid	304	152	312	280	228	309	340	487	328	281	378	176	393	1031	583	177	804	133	416	252	746	264	368	186	269	427	358	272	772	569	225	253	214	540	330	286	299	541	115	347	453	146	217	475	129	290	384	182	234	444	310	272	317	877	204	348	264	323	329	453	278	696	197	108	242	174	285	534	140	230	387	151
malic acid	985	235	1880	702	1653	506	799	722	912	1172	387	186	1204	1286	2620	331	567	296	1239	2065	2619	1374	2440	2016	1619	335	1424	721	799	1114	1801	220	1607	3361	282	489	510	305	608	1099	960	357	1195	402	654	2827	825	384	1164	1010	579	815	686	1407	1378	628	639	481	819	1475	1146	1996	473	984	1802	286	1828	1846	1094	722	631	654
maleimide	5263	5173	4299	5066	7618	3817	6641	5837	5899	9402	5473	4051	8215	16192	6882	11200	5756	3727	7822	4860	5515	7703	3459	5443	6314	9527	6187	6021	6345	7904	6111	5109	4860	9384	6237	4041	8592	10154	4720	8474	6256	713	6965	7395	3992	5733	6765	4210	4351	8213	4072	6115	5818	7188	5269	5237	9453	1755	6869	6419	5511	7831	3588	4778	6520	324	7830	5259	4394	6981	4964	4399
lyxose	7064	2152	29468	15265	2091	11750	13008	1862	14935	13942	1573	8271	14344	1928	4626	2880	3129	5716	23212	7909	5753	5766	7361	10041	13719	4372	15516	11071	2379	54055	22709	1784	12217	20792	1517	15265	6046	2078	15329	16762	612	49008	11167	594	11268	8970	740	9671	3105	2971	16896	6594	3117	5962	17870	1009	6328	143435	1132	8864	9078	2302	22656	14778	1804	125659	10983	1523	11815	3641	1520	36066
lyxitol	2556	9268	3133	7170	9843	2838	2867	3284	2265	3396	4636	1573	5129	11690	2147	5609	15908	5667	3811	2289	1294	3499	5076	2065	3097	13903	2427	3999	7610	2767	4695	4331	2527	4640	2895	2099	13060	20095	2887	5115	1401	973	3517	12011	4040	3730	2583	1984	3417	12582	2328	3995	6293	3176	4737	1255	2742	4838	13343	1924	3610	3764	3886	3919	2129	3528	3634	1753	4287	4294	2565	6175
lysine	91686	33350	213610	162920	36364	132428	67961	37443	129237	91262	36877	109296	59571	50808	219460	57155	32483	55853	103196	89881	191082	132713	129197	244884	85824	89672	195379	79131	29060	4376	204631	109376	222901	197804	4793	234741	99477	63945	135588	75488	19483	40821	110401	25758	48403	127398	34950	75462	44104	46538	107507	88520	32696	52270	92592	42329	133714	35630	49871	8834	56227	36485	84239	86547	37148	62976	172381	22108	55723	123797	43198	122067
lithocholic acid	119375	673	10943	17448	638	576	41327	572	21756	32579	401	19324	45121	647	1325	12121	755	7200	30501	31262	24309	2094	450	3787	54061	490	10073	54075	701	958	6921	7241	23296	34659	6383	9149	15021	344	639	25543	475	32334	33660	426	27762	4269	810	8159	28996	464	18850	42860	507	8748	19927	433	24455	66206	496	1627	36299	549	14572	25565	572	22929	40074	496	39383	17858	560	20819
linoleic acid	58595	4601	21241	21534	5851	22273	30605	7425	47171	25504	17820	24052	27743	2085	17093	7365	4563	14790	36664	8502	29793	19842	7005	27543	37195	6531	25853	31772	6812	46880	31003	5505	12932	36142	15654	42315	14841	4121	15611	14122	8382	32485	13896	9596	25068	25961	6739	25814	13007	5354	20875	14912	1882	11785	27320	3735	26611	36173	8114	20852	19880	4846	30696	19726	6705	28202	13749	2979	33998	8022	3103	22467
lignoceric acid	1799	1226	1020	1628	1860	609	1545	1123	8115	516	1077	2086	2348	2664	1103	1113	2425	536	331	1206	1785	1420	1148	1795	2057	1087	342	2140	1697	13975	1917	1266	1462	2148	615	1061	1223	804	1120	6866	882	1619	1557	560	3159	2387	1008	752	1061	1887	1097	1557	856	901	1398	1312	1603	3513	1764	1812	1593	2776	998	1296	1411	1850	5583	337	1299	1352	1093	708
levoglucosan	413	1088	555	134	817	488	909	824	1543	647	540	418	645	182	317	383	405	446	694	535	509	646	428	304	473	1814	396	608	2565	1561	654	875	348	893	943	334	1124	1712	483	3224	1740	1699	445	1795	1102	587	1866	317	446	913	650	680	1256	172	480	1107	508	888	611	437	512	1985	610	336	1134	1194	1637	706	814	512	1022	735
leucine	237056	744966	834037	487129	698784	572247	326361	617165	556522	545180	833674	869172	380450	614650	542693	696370	408771	946671	247446	799935	619116	728304	1094168	881408	268801	557523	897585	381720	786177	379487	446003	1122887	659161	320279	924541	857365	969492	514440	1240767	600866	694394	1206123	521629	789188	602201	442229	653584	882844	632284	544077	691659	444933	412068	984577	672113	702430	481744	1292314	867829	536930	365049	545094	696279	897697	846322	1218386	379953	1146421	458790	537466	663222	554462
lanosterol	1340	662	800	954	756	833	1657	586	1299	1930	475	813	1327	521	1300	978	920	633	1422	1107	1639	1533	668	995	1921	687	865	1983	474	1272	1192	457	669	1608	586	851	990	408	756	1388	620	1632	1218	793	451	1414	910	540	914	939	1445	1638	904	702	949	629	1249	2511	489	1852	1164	736	946	1017	753	5201	1435	793	1480	1111	762	1208
lactulose	4542	2181	1123	870	3385	912	2511	2804	1799	3222	2255	413	2171	3062	1675	2110	3277	1586	2075	5019	1772	2991	7102	1626	28229	3861	1523	9715	8492	2982	2611	3687	1483	3232	2489	901	1139	3035	1142	1631	2343	1164	25850	3579	3516	1670	3338	646	1933	12436	1577	23818	2779	966	2572	2435	1939	4133	3122	1449	2280	4866	2564	1710	3045	2086	6868	1817	2670	4503	3815	1346
lactic acid	242	1701564	136	136848	1462772	169063	331	1645087	251	330	693319	36973	26941	1403910	329	162648	2092524	57391	410	69210	112027	187	29607	89322	12812	864555	180	17495	1198827	392	104817	29422	108546	580	184	63934	524	1407508	275	347	2202609	80718	16077	810116	209	79629	1178551	125633	174	2061609	249	30788	1790516	172	225	1322605	17542	14007	628811	247	327	2113233	250	16308	535846	25881	289	117	30570	15798	1071641	21541
lactamide	133	1559	86	200	982	132	276	538	157	212	465	294	170	1004	246	670	1384	53	211	170	177	100	60	119	138	1259	155	70	2057	186	199	86	179	221	64	97	90	928	159	198	1584	123	123	3286	112	136	1720	227	80	2411	124	189	1158	71	98	966	244	400	486	148	475	1262	177	107	2063	148	156	58	127	84	593	102
kynurenic acid	827	15780	361	1009	18895	655	928	6188	657	707	9310	318	901	8188	1618	1133	10403	1247	592	394	1232	541	388	448	763	5088	467	985	3010	596	787	1187	657	1176	9760	396	2260	11284	472	8980	6901	874	906	18157	772	1073	14429	778	528	10829	614	397	11672	893	690	7974	1032	1354	3900	804	543	7887	637	541	8283	1830	544	8228	620	826	34883	1014
ketohexose	476	190	1485	475	315	300	492	377	458	560	554	221	1526	157	274	506	302	224	844	328	386	470	187	251	568	633	312	493	319	1249	470	209	252	484	250	266	414	215	346	1049	301	210	658	361	1140	279	349	359	527	539	338	749	283	450	1067	259	399	679	221	415	1395	540	1221	511	542	354	800	231	758	463	318	2164
isothreonic acid	2266	650	1874	600	472	438	5739	1045	11540	2439	794	2536	1668	1489	3228	692	1139	541	3837	1967	16839	632	171	9953	2532	1522	5760	1217	1079	8602	1316	541	7003	7304	497	5392	1195	2155	3996	2597	1163	2889	1884	729	6160	1168	1824	2639	1115	993	3164	1317	1147	390	2543	1093	1913	2779	1513	7513	2627	647	9361	1285	763	1123	2235	1445	1944	803	1384	2546
isopentadecanoic acid	91274	15867	4722	29677	20975	25383	43858	19442	29550	36196	27433	28102	60410	24171	29321	34756	78139	29051	65404	34465	46285	53822	30505	34836	53407	18674	27608	61601	25476	51680	45034	18219	25755	28784	29560	38298	40600	316781	16922	53359	11299	26374	32477	21622	61566	69976	18671	33941	48246	18430	37702	51526	14304	65235	67440	13773	21447	25488	21989	30903	62394	15947	48011	48383	27249	29786	95283	6681	70276	50151	16855	30791
isoleucine	176535	382705	393800	215539	348495	365982	270831	274560	345147	304557	375229	537488	229708	339696	398578	233394	194032	465933	200894	482511	442372	405106	647973	600548	144351	311779	602789	218417	402235	270033	248701	626936	442249	197423	635463	565270	674190	292904	929432	359561	389635	798349	258097	424746	351880	290818	302857	566015	275578	301448	420279	274120	183901	523262	374309	335392	250849	512624	473936	357857	214178	242736	415509	587336	396446	531144	252492	691552	302538	295250	322186	296373
isoheptadecanoic acid NIST	11157	1816	5143	8710	3466	4673	8263	2255	7115	5922	2551	4895	5259	2836	5030	1934	3083	3310	10821	3603	9466	4863	4078	6682	8104	1204	4692	7297	433	6054	6976	2843	4831	7860	5810	6549	6689	2095	5893	4805	1954	2550	3734	2074	4485	7732	3008	4963	3409	2076	4341	4234	2021	4508	7952	2267	6078	15214	3399	9784	3601	1468	4733	4856	3554	9643	10958	1715	6252	3733	1471	4401
inositol-4-monophosphate	533	75	203	418	82	174	553	188	390	438	66	322	868	126	299	277	255	171	631	470	294	487	141	452	505	168	537	410	67	631	337	589	365	323	111	296	1203	86	418	745	111	485	394	189	268	522	288	178	339	88	289	607	291	313	370	102	369	822	83	667	531	191	232	435	102	339	398	99	383	196	199	350
inosine	3559	128	6505	191	182	134	296	178	1982	349	103	347	18392	164	437	3483	237	706	10020	249	528	8669	4221	286	4402	245	201	716	146	475	635	148	612	843	192	247	16194	104	6609	13800	102	3514	181	109	4704	537	178	1392	1408	105	2504	8364	145	6570	1190	96	9230	2812	184	417	1487	196	6424	7290	253	12002	475	100	473	5545	152	6852
indole-3-propionic acid	8342	273	11397	41807	11067	179500	14847	1221	13796	25417	300	12928	15752	6359	109570	9545	8939	17486	13097	10644	17460	9274	6386	21609	16653	7101	50559	14629	1462	213321	13682	3963	14880	11209	7588	29680	7045	336	11887	13242	4221	8664	11409	3433	7850	12309	5835	9006	6433	2660	8679	8634	3244	5149	8200	122	13912	9929	5977	261311	14782	8132	11652	7576	5477	8057	39621	737	8823	13545	4103	10610
indole-3-lactate	152869	45655	72292	85589	34736	28214	99482	35630	92717	85101	27371	83732	117288	22552	21047	69211	25429	62922	125289	40188	19622	115052	37489	44853	172000	16259	73421	121731	21632	126079	110065	34761	40261	74011	35590	48501	95015	34770	67604	122585	17743	71855	110737	24621	102418	69371	44236	60804	80831	24225	114851	150970	39687	68156	89234	46913	133294	46576	34820	19782	123597	34939	90638	88431	24585	65628	145347	32537	125337	93617	34259	107347
indole-3-acetate	14077	1482	15218	17640	1556	36966	16645	3828	22084	23355	4900	16325	23261	1115	30248	14841	3156	12913	22730	6793	12120	17596	8119	19642	23638	1308	48972	18476	1667	27694	21112	9503	38373	20743	7803	15937	19002	2372	13438	23964	1716	11736	26895	2261	18413	10247	2643	14403	13057	1797	18757	18542	3443	12127	11969	1675	25263	15677	3946	99336	21771	4983	19235	13273	1990	11691	26103	4428	18899	27294	3870	19940
hypoxanthine	18357	9432	36570	13085	8342	4848	49868	13042	51817	72828	15684	32484	38757	5155	48337	25658	10007	28812	39146	27767	44965	34350	12784	21017	41758	4247	5410	52033	3325	28212	61009	2749	12341	70865	13526	8715	17140	3057	41468	69697	7283	33436	62843	8617	45439	57532	21592	42799	34693	2386	31990	41821	9052	9925	42610	9785	32496	34665	16274	7155	41956	19345	49012	49320	7686	1575	32544	26489	27527	30103	16699	56026
hydroxycarbamate NIST	19373	7289	11681	13789	3832	7568	16646	12801	9232	20304	6175	4863	12886	14668	17413	5146	4656	6351	29949	6817	12978	12559	4924	13764	5838	8582	15540	14344	3619	7740	12952	3858	11544	20494	4966	6996	7880	3528	2437	5502	3510	6530	6745	3835	6776	18374	3893	5054	16913	11279	9073	10604	8582	8726	16598	4884	17393	13236	3939	8088	13732	6489	6971	3363	11583	5589	11943	7579	14635	14908	5076	5563
hydroquinone	1143	987	2644	2229	878	1372	3394	1589	1566	2998	2263	1449	1369	1791	925	3330	2744	1747	1296	776	969	1662	1120	887	1338	700	787	1600	1005	1399	1461	372	974	1373	534	890	1945	762	1654	4362	1696	3570	3876	1956	3855	1142	1791	1494	1357	1096	2001	1173	2904	1695	828	1160	1716	1931	2181	992	1502	2226	1405	841	1146	3063	1527	1063	1112	3601	2748	4394
homoserine	3590	2895	3382	6226	2076	3937	3751	2286	4910	5234	1830	4117	3973	2458	3561	4053	7987	4629	4052	2002	4956	4119	4301	4052	4712	1903	3061	4660	2948	3599	4380	2796	6056	4106	2782	4928	5707	2506	3916	5165	2257	4285	4926	1624	4084	4231	3116	2631	4844	1856	3618	3201	2232	2664	3812	1845	6382	7620	2162	3930	4062	2057	3591	2951	2139	7098	4484	2404	1986	4262	3023	5076
homocystine	347	691	461	3209	657	3701	2218	269	929	1045	817	777	1017	618	1565	644	964	320	2517	620	2029	834	358	2859	520	1098	3678	550	709	2315	1068	625	2687	2612	603	3728	218	812	1033	1466	612	3091	673	499	3015	715	1245	2327	674	762	1071	382	1535	259	2579	753	667	2191	1266	2996	450	862	1779	466	549	861	952	613	2810	558	705	460
histidine	7866	3935	16572	16522	6798	10546	5576	3973	10498	9201	5001	10763	6802	19540	17258	10912	3784	7005	7477	6758	13301	10629	9208	18936	7270	17494	15085	6931	34521	6068	15369	9621	16289	14064	9286	17905	11438	75494	10305	7026	6143	4566	11939	25210	5793	10373	8815	7611	5457	15939	7669	9021	5733	9352	7137	12505	10154	1799	20605	9183	5331	4825	7715	7549	8173	6106	13585	4099	4710	8650	4428	8876
hexuronic acid	648	22436	6708	3680	3592	1323	1536	726	2566	2887	2296	1204	2272	37022	2177	3785	15533	2062	2340	1841	6248	1856	1772	2860	1367	78735	2686	2136	61128	1314	3183	1623	3388	4666	2548	1996	5720	31188	2447	339	11175	1692	1643	12689	2096	2018	5407	1532	1616	22099	998	1088	2590	3122	4640	4841	1158	3432	2914	2740	1531	5424	1508	3824	27034	2237	1454	1166	5354	1571	9731	3552
hexitol	1069	2014	1097	688	2121	646	806	1517	686	1036	415	417	899	4131	584	586	3096	491	1537	387	1403	427	401	240	1101	4726	1354	945	2834	1311	763	287	398	709	942	381	1136	2458	453	832	2858	805	535	1949	1242	383	544	390	622	2221	693	1150	2822	410	636	363	1087	1171	1590	1986	721	3022	965	693	1336	606	1910	1563	884	449	427	601
hexadecylglycerol NIST	11502	1776	4625	6423	3079	3302	5977	1328	3343	5675	620	1897	5134	3235	4273	1723	3769	1970	4332	2353	4874	6021	3860	5447	8295	3286	5269	11689	3838	4519	5923	1417	3559	9420	2783	3142	2727	2354	2692	3589	1996	2307	2289	2769	8325	12350	786	1246	3823	1743	3353	3437	947	1656	4533	678	2040	6512	3580	3675	3410	1175	4418	3592	1632	3252	11360	2042	5882	3526	1406	2959
heptadecanoic acid	33067	13373	14720	27203	21008	17845	24665	15287	25973	23467	14175	20563	22457	12647	30548	12184	20664	12006	31069	10851	33636	18412	8750	23668	26937	24221	19953	17726	10230	16469	21249	14110	19515	30509	25240	23365	30429	13313	16359	19958	13697	16723	15051	14194	16333	24745	21085	18772	16182	16503	16039	14365	5773	19581	21408	15961	24407	27217	23457	28753	16356	8103	16243	14535	27071	27973	29035	9800	24216	15044	5712	13356
guanosine	760	112	867	131	204	203	152	83	799	275	115	201	1615	159	264	1284	362	272	1681	158	415	1532	607	227	633	180	204	421	154	309	492	86	321	385	101	204	5048	86	2185	671	122	1448	180	109	631	394	133	629	308	167	740	1041	127	1721	510	80	2636	1072	145	206	387	148	855	1498	228	3843	215	118	280	700	106	471
guanine	543	2510	714	799	405	329	928	1400	1301	932	306	1558	1341	1033	694	3844	1878	2043	1440	508	916	815	404	822	1075	946	579	820	1640	864	784	1117	840	1205	969	792	693	682	1902	742	637	2066	161	455	539	983	780	512	516	816	900	768	660	887	954	1034	1618	1094	1467	782	502	952	752	918	738	3248	1010	2197	517	788	895	796
glycyl-proline	27833	8938	20291	8372	10749	5592	20194	9557	15435	13641	15653	13363	2629	15097	3452	17060	15196	11391	20957	15245	4539	12214	15680	4594	12234	12283	3756	16378	12716	17943	6950	911	3388	12038	11115	8432	3825	3711	14680	13583	14113	16696	20790	18749	13336	12764	11768	12769	1459	17609	10786	27204	16885	17282	13788	11737	1841	11896	23399	9087	22720	18446	6434	14506	14785	29936	7206	20183	1436	29182	7270	9301
glycolic acid	14181	3722	11119	21363	7425	13573	19897	6385	17374	32040	12973	9035	23326	8204	16944	15906	11599	16790	21525	15553	17782	17742	18919	14165	20242	5878	11868	20613	6742	20780	15694	10602	19706	29445	15884	6864	14178	3199	12551	31260	8417	6843	17487	6545	17352	41801	14207	13192	16460	14876	13329	16736	7383	8247	15588	8430	15087	444	8621	14944	26244	17034	20144	18477	7270	702	20742	5442	12690	26015	8914	16516
glycine	42002	85476	62956	71848	52452	47508	51805	28982	59962	67055	35898	76808	66709	50082	69818	126461	31820	62671	43831	49930	82285	40546	65291	91533	46238	40085	79634	51581	133434	55830	70548	73450	87898	71206	80341	73734	132476	295600	118781	132686	76604	127185	64125	36642	90538	77271	50755	121285	40759	50281	53262	70095	24987	70269	48362	39159	51475	52985	53357	57056	57503	48295	65474	140133	52130	52765	57562	31048	52305	57051	41413	67813
glycerol-alpha-phosphate	1295	3532	1670	1482	4014	1351	1332	3979	1420	1561	3362	774	1320	4096	2365	2388	5548	1062	130	847	2093	757	774	1436	1802	2743	1263	1642	2535	1809	935	1234	1091	2070	1313	815	2587	5321	1075	1464	2957	1523	1655	3955	970	882	4000	921	669	3497	940	1240	3960	1224	661	3957	1980	95	3205	1762	1055	4780	1129	1047	4933	253	2066	4301	1357	1353	2865	1276
glycerol-3-galactoside	1610	4497	2052	3621	5765	1559	2316	5372	3053	4707	845	1487	5869	4786	2469	2166	7863	1362	3484	1466	2610	1878	3739	3548	3924	4810	6969	2209	8572	5889	2164	1931	2372	1845	1971	3087	2049	5718	2150	3359	7321	3001	1880	1550	1796	2082	1289	1686	1564	8217	1420	3304	7603	1499	2658	4917	1641	6798	3824	2335	2082	1862	3389	2368	6262	3173	2830	872	1576	1744	5983	2025
glycerol	280441	115037	244616	247223	152367	145254	358410	133228	345304	329996	138813	197859	401533	164183	200915	209639	157930	161580	448217	188932	372375	255333	209139	265611	326819	174665	309887	287304	187079	460503	342176	146415	204649	319745	171458	202373	246654	99938	248018	396895	168706	377807	279830	174841	333752	483169	201761	236931	205041	174028	279814	296160	156153	184887	354511	113624	304205	433127	119461	352797	340022	200496	337250	319911	203453	241705	406347	106406	286288	301104	159067	272222
glyceric acid	8108	3718	8366	7220	3797	8463	16060	7838	21364	10509	5840	7625	14817	5646	8943	5067	7869	5594	11929	9332	24975	7555	13154	14162	9264	11185	13287	10168	7325	21096	6868	6440	16515	16049	10078	11778	10729	7326	9756	11171	4246	18652	7345	5980	16287	20197	10004	7149	6130	7171	10569	6732	6604	5009	12582	7034	9257	40842	12467	14908	11604	5814	23472	8422	7267	12944	12297	4654	9243	6590	6102	6907
glutaric acid	712	411	590	1386	2368	391	896	3303	550	1641	1266	543	1567	403	470	805	2206	446	807	403	507	1093	573	447	785	908	462	1055	318	1245	705	768	440	426	1651	303	2124	2590	566	1492	530	928	613	947	672	1380	2228	519	974	1013	529	1141	4263	1390	982	560	534	554	3020	525	1150	682	661	831	1343	969	1060	8514	776	1157	975	573
glutamine	7027	13828	14539	9225	10546	14524	9667	11661	20047	5322	13569	27322	9769	22075	18031	9253	13556	14476	6978	12292	9883	11468	26848	19740	5778	18382	19148	5838	35076	13863	10478	15879	21507	8346	8563	23823	6835	8078	27845	3745	16420	6381	8620	24434	7006	7726	10212	19508	7356	16522	13326	14690	15049	18844	11221	33767	9137	2188	42658	12089	5318	19235	19624	11866	26828	9764	4065	18131	6166	12714	16531	4728
glutamic acid	114311	165116	76913	179885	269608	114776	121446	204973	87287	162374	329181	94578	144799	390125	435886	145002	169145	64560	136658	116078	223239	103019	140983	174846	95863	250811	132799	113224	318809	60403	118778	233347	171534	176202	408091	137455	144692	383529	72175	113327	162620	30579	116870	221942	65328	164978	328254	97873	103504	207471	80460	103932	226146	104649	122510	241928	91353	274191	470665	124299	135038	194261	80975	95213	291203	43556	270627	275893	69475	158193	306562	42755
glucose-1-phosphate	1628	7749	1618	1173	1774	1407	703	1518	1432	1161	1273	1378	2320	3078	1754	1858	2752	1898	2318	1064	1709	1990	1496	1429	1593	4205	1227	1381	2992	1392	1225	763	953	2363	1122	1351	2463	2052	674	1995	2350	984	1475	3793	1359	1619	2115	626	1745	3546	1386	3500	1952	1251	1758	1960	1517	2602	1782	1233	1184	1432	826	2184	3015	1592	1672	1228	1320	1970	1527	1754
glucose	76797	38130	459260	89045	82117	24841	48781	280766	241518	214534	8246	82225	355279	30600	28148	392734	122995	179067	257055	23287	39124	146855	106138	31188	334677	114555	54732	219162	87426	141726	197796	33687	27367	161235	48135	18291	180280	11348	128442	286126	29508	14245	397549	8212	128039	112831	29299	37446	120313	85809	81887	122742	54707	211641	282439	9810	230757	82657	18436	33743	125622	149126	264800	233866	49091	252563	125159	38976	134083	114911	22863	646042
galacturonic acid	873	12782	7957	6214	3399	984	2529	2204	1267	2842	829	698	3143	22718	1143	1026	3152	1546	4498	2187	1814	1088	5996	1138	1358	46515	1037	1431	34916	1094	3511	796	1030	3542	1345	1181	9331	18763	2177	3656	6713	1424	1801	7132	2515	1862	1522	1931	1290	767	2092	1406	3370	1156	4156	3012	965	2489	896	1683	1702	3879	4449	3411	15357	1059	2482	1375	4716	762	2030	6306
galactose	65905	29274	308074	80799	67288	19766	56259	237206	196884	179527	19078	68532	288199	39298	22413	323241	102130	149932	224630	32110	11892	123698	89666	24910	278110	105586	58961	183810	148528	287252	163560	21605	24099	130252	39870	8818	54779	7301	113379	125727	12446	38234	332430	4403	126216	93400	27749	28291	102098	69499	61410	101143	43141	167430	202159	17077	190677	46025	14208	39204	108442	41005	138029	194932	39907	235554	104869	30353	121530	93014	17026	493825
galactinol	1667	892	368	584	981	340	614	1120	780	792	824	522	1025	2317	662	704	3254	331	1071	823	756	618	959	455	895	2975	622	534	1636	1023	678	1178	405	695	896	303	518	1535	500	773	1922	653	562	2106	466	2135	1893	279	938	3985	745	796	2759	424	1050	1219	454	1244	1689	387	1280	2210	1951	525	1794	1050	1123	1561	592	2174	3385	339
fumaric acid	1200	599	814	496	894	810	1334	1193	1022	1768	870	758	509	1345	1717	981	1079	497	1531	1046	1760	1173	698	1198	1221	1176	1226	1178	922	1275	1138	1079	1202	1719	1040	854	1711	1444	866	1418	893	1450	1014	778	700	1461	848	759	805	622	865	1044	359	1844	391	780	1114	2323	533	1653	1268	1123	781	952	1048	1246	1556	974	1256	932	792	779
fucose	144439	3849	320277	41782	220485	8185	215042	234953	163789	194105	44512	73971	233563	230582	9159	67268	181812	141765	174447	96736	8359	148078	137082	13332	210903	837808	15420	179811	253895	50149	189668	82614	10579	101556	95693	10638	153868	74014	197963	233808	18016	78583	58772	18577	62205	137859	19276	89718	61972	58481	132230	75217	169428	48340	202202	157578	125031	50951	68870	17516	151166	71436	210188	156091	145177	62501	78233	1751	120553	61344	28210	264172
fructose	8530	549	5022	1964	21509	786	5019	1212	6072	8994	332	1513	10403	2600	425	4247	5802	1465	7209	1979	2315	10232	8149	575	36517	16376	2965	9225	4170	2391	21392	865	3068	26110	3884	1355	19747	654	1935	7037	11296	138	6077	401	7410	12533	5995	79	22024	575	2479	13867	939	2556	16638	324	4920	5242	1004	3936	21417	25857	3071	6125	16187	1702	9321	3944	8828	3479	798	5914
ferulic acid	740	2948	681	652	4344	137	964	3062	1194	1192	1089	1192	1307	3277	561	1021	3716	2407	1736	927	563	1011	901	424	1315	3453	1001	1202	1920	999	1236	562	481	877	408	385	405	2210	1673	1097	2952	866	1242	3420	225	852	1734	522	696	3733	1063	685	2235	688	861	1450	988	1072	1695	848	688	3853	886	1233	1681	2479	871	1300	964	1005	2122	2005
ethanolamine	50382	80260	46814	264	79750	311	47632	570	33255	41905	124795	261	55351	870	704	400	499	13693	74837	69523	602	42426	71841	332	42429	165616	564	341	55335	459	64316	43981	424	420	114438	28794	707	617	407	67081	65341	38748	247	108094	61643	95497	125731	33467	31657	351	53985	76619	126912	724	71288	79114	409	28678	514	343	93109	104054	57779	58925	117287	32882	47420	229082	53221	401	182796	324
erythrose	389	799	209	485	450	336	378	646	374	466	662	142	557	583	332	630	579	210	379	331	403	472	295	193	402	464	245	337	724	518	413	336	309	663	283	247	227	616	296	630	604	187	506	660	340	368	979	155	430	668	283	527	480	200	450	519	328	3179	510	287	449	594	243	357	430	2775	437	151	352	503	568	364
erythritol	2311	23818	11712	5017	31839	913	2176	22478	1524	3299	13219	413	4250	10175	950	24639	55678	10602	6023	1480	665	8072	2194	904	10615	18746	933	3408	23686	842	2872	4373	1432	21769	4113	700	18384	46236	852	19062	27278	1802	13310	25994	7373	2297	24525	1692	3542	24856	1255	5716	29390	8797	3490	21208	2312	907	24190	928	11142	31880	2939	4025	23870	10246	3118	23150	3339	4989	20722	10345
docosahexaenoic acid	48544	988	10504	17299	2323	10281	16055	2456	8031	15833	1605	7393	16536	5401	31581	2173	2630	3458	17520	9937	30126	13147	12968	21208	25761	5330	20496	22513	3499	20662	14823	5222	16575	33641	8676	10666	8587	1481	13164	11549	3118	11504	4356	2601	23998	32706	1527	7711	10335	2472	9418	7190	1496	3147	12506	1433	11165	34081	5486	18520	14704	1472	2105	8971	2885	10141	24189	2669	14026	6307	1492	6805
dihydrocholesterol	1960	765	923	1360	942	1100	2313	852	2152	1789	870	1135	2384	1538	2355	1493	1112	732	2371	650	2048	1667	1256	1649	2234	1194	1609	1476	1058	1634	1596	630	1710	2012	732	1149	1308	587	1225	1659	806	1297	1955	719	1330	2400	1369	723	1017	736	1300	2089	739	978	1265	556	1665	4691	881	253	1709	1105	1079	1075	774	2462	3172	636	1789	1458	829	998
diglycerol	4894	6050	3445	5088	7519	808	4693	6287	3849	4818	5556	2977	6067	6870	5208	5307	9077	3233	4541	3126	4301	3212	2355	4259	6085	5765	3059	5854	5223	6204	4268	3491	3628	6336	889	2750	3445	8845	2470	5459	5965	5438	5098	6793	2101	434	3495	2385	3381	3406	3187	6564	6397	3477	4212	6465	4400	13306	7553	4579	4578	7692	2858	3560	8041	7822	5500	7020	3799	4632	5399	3022
D-erythro-sphingosine	29549	975	5138	5098	2539	915	6805	1801	3173	5738	988	1878	3592	9472	1735	2400	2436	4646	4520	4869	2565	13410	15644	1968	8969	3756	2811	13372	18571	3618	2526	1114	2036	7165	4458	1630	955	710	4518	4913	3755	3542	2281	804	5696	11023	707	3615	9638	2530	5267	3630	1046	3573	4557	672	3114	4867	9162	3092	4890	873	14801	5973	1622	10196	4850	3701	6226	7354	2493	6632
deoxycholic acid	1547882	2164	149001	429305	2043	872	344853	2962	220328	420927	1273	252890	410869	5363	5052	256743	1770	224323	287558	413873	266914	568260	2325	219625	608105	2292	103996	578156	6676	1084	291671	77424	267037	314840	98721	72385	110916	1028	3037	181120	1647	328482	388221	1019	335307	147725	3020	89496	674640	2284	255829	336406	2391	137206	126146	733	271029	518563	5615	6201	211047	934	162728	382770	1232	351079	390446	6615	756630	225249	3855	586650
daidzein	270	11150	9333	273	9026	268	617	7064	1035	465	10194	650	1746	10903	236	8454	6143	8679	602	2556	368	5277	3987	766	411	10928	268	473	11387	498	251	2564	276	548	2351	217	719	7471	7004	15926	14733	5301	6786	19774	1103	921	15777	397	7010	8394	5554	592	4542	7579	539	11174	646	712	7797	445	2938	9764	5369	9464	10396	14144	448	1659	794	12605	5192	15651
cytosin	537	2081	367	2200	1012	2016	4625	2286	2166	1085	1035	810	1255	3052	6602	1299	1877	1834	1487	1791	1128	691	1480	5811	1072	2221	2305	1600	2356	1316	1423	1388	2128	2841	1818	4700	1191	1607	779	868	1285	666	3740	664	1371	3069	2848	276	699	2523	774	1057	1266	740	1241	1206	1564	727	1255	1734	846	2760	851	684	1518	1108	1474	1653	4390	1087	1185	781
cystine	808	2923	1536	886	1132	602	1608	906	362	1030	968	474	1434	3889	462	947	1553	669	1282	615	462	759	552	249	1566	7458	488	1200	5674	3602	1085	653	437	582	682	665	1152	2712	961	1948	3600	1499	788	2009	1347	1366	1097	969	596	1743	903	1440	586	673	1082	2697	883	980	1831	547	1190	625	1235	1184	3176	1009	2080	463	1267	846	993	1528
cysteine	2450	14871	2567	4139	16922	1722	2796	14287	1086	2520	14923	2223	3038	10173	3496	7021	7194	3003	2807	5365	2520	2143	3849	2251	2850	9287	1616	3844	16686	1992	2724	5442	2567	2542	6160	1935	2832	26048	1597	2881	14529	1095	3960	11262	2390	2313	15337	1420	3101	11634	2274	3327	12120	2946	2538	22389	3150	738	13486	2878	3081	8631	1325	1840	18351	1354	1125	5405	1790	2307	15937	1298
creatinine	1376	7258	14103	14181	9255	1014	1223	6446	4242	1178	18103	1411	8272	8699	1243	18190	5485	9110	1373	18305	1600	2028	52304	2098	2384	8021	3021	1696	6695	2121	736	18710	5172	2684	25585	1289	19777	23425	10277	12847	9668	5237	10340	18095	13054	1111	23093	2629	2346	4177	2473	3535	9192	8958	762	10697	9599	2691	4584	3291	2505	11368	4163	3258	7976	7714	3772	5125	1485	24666	18186	8682
conduritol-beta-epoxide	382	127855	682	508	92876	904	344	172793	893	324	32474	274	563	299529	527	12069	239302	132	527	40041	628	369	168679	627	354	261018	644	301	180398	1096	372	63681	383	659	36348	704	1119	63902	3903	1249	216709	537	1106	193951	820	888	96389	410	357	267874	442	599	274817	2046	391	78217	887	404	95062	665	633	209686	470	339	105561	793	400	101583	540	2079	202867	716
citric acid	439	523	380	292	912	392	380	405	791	536	281	431	1038	950	515	449	680	170	507	438	935	665	234	348	704	881	950	447	692	559	609	239	397	970	209	436	659	796	337	374	1059	318	283	2135	237	1314	341	310	504	556	672	4346	548	352	617	307	829	356	343	585	409	804	360	277	939	310	510	346	379	300	168	367
cis-gondoic acid	1312	342	246	685	363	640	678	244	709	653	369	541	742	513	1171	241	328	262	998	437	1501	373	220	925	1108	418	751	789	458	654	368	155	442	1221	740	713	454	254	428	402	359	756	409	382	494	727	304	598	346	272	380	421	168	381	703	287	458	1685	345	848	506	232	608	453	328	692	1033	215	624	332	181	314
cholic acid	3175	288581	16104	4082	175676	25417	1849	62504	5130	6322	63944	2367	2485	207366	71273	166782	165155	125511	2549	1494	9197	13399	58345	8541	2184	56088	29116	2933	318640	42322	1456	11151	7799	3246	56782	1883	2110	168469	69333	2849	110785	6631	6903	58720	1706	1309	121620	1758	13634	80350	2024	2575	70589	10278	1221	43650	2302	3109	71751	64135	1740	93624	2030	3042	168021	24833	3320	229826	1267	9764	206895	95346
cholesterol	170938	62006	55654	103904	75299	58381	184462	69284	140305	177909	32531	75500	129054	125010	136791	72703	82855	46103	149365	73689	152213	117397	88124	110617	156904	128501	73778	132194	146078	83947	110285	64782	97972	195152	83476	76536	87209	42539	71476	119578	73697	128302	166125	85604	190836	249381	61852	70981	75261	52181	90243	100350	37103	51653	99364	50215	111154	321230	71488	87152	104432	47561	87172	78846	73759	178799	176596	43369	108556	85097	59652	65681
cellobiose	11609	2591	8539	5457	3879	3691	11404	43182	12603	18084	1738	8231	29526	4029	8648	28495	72672	10242	25938	15239	3015	15190	2277	2557	29788	5109	5063	10847	16173	6712	16601	7857	2701	5774	13502	3304	13562	3553	8821	11651	4212	4899	28091	4673	3376	2201	21815	1087	9265	3648	11229	25493	23582	8933	20868	3164	13870	14969	12783	2393	11615	89792	10658	15483	3800	20781	18770	2808	13140	12987	9495	17595
catechol	890	149	255	3538	137	2892	1174	283	1545	3038	151	1472	2707	210	931	764	230	959	1310	734	713	2539	1975	1053	1147	201	1970	1253	240	777	2078	782	1575	2214	968	1803	1615	159	2265	1908	292	2578	5343	254	4848	973	361	961	2994	196	1341	882	270	3188	685	157	2813	2507	213	1134	2632	458	2283	2213	180	2339	2957	376	1332	937	317	2468
caprylic acid	7925	996	5577	5854	2566	5314	9130	1340	13771	5888	2157	5933	13144	2208	7830	3139	1775	2970	18897	5962	21635	4085	4849	13154	8065	1901	9830	5840	1952	12973	4702	2079	8946	14887	1463	11948	2097	1167	4788	10377	1643	7240	11854	1749	9124	5725	1938	4161	5009	1664	9743	7368	1310	1743	4528	1567	13781	19799	1414	12014	10541	2027	8109	5546	1963	7987	5681	947	4290	12719	2364	8585
capric acid	2353	421	1433	1761	524	1375	2543	603	3163	1922	755	1399	3324	816	1923	970	799	953	4204	1477	4132	1302	1117	2686	2429	934	2113	1670	719	3359	2424	760	2260	3913	549	2516	1090	643	1438	3411	703	1499	2432	234	2026	1997	932	1252	1677	568	2265	2137	599	764	1484	545	2606	1424	582	3002	2604	854	1247	1492	762	1128	3297	482	1368	2011	684	2252
butyrolactam NIST	5364	2435	2453	17913	2659	3372	4611	1935	4224	4141	2540	4710	9191	5064	3485	6482	2479	2771	8820	3395	4346	5548	4546	4432	6331	2789	5128	6568	4775	4768	7853	2894	3422	6926	2014	4590	4351	1678	3400	9198	5048	8860	6042	2815	2984	5778	5100	3290	5223	3316	4108	5431	4367	2463	5853	2692	5918	4049	4127	5419	6764	2962	3751	7148	3469	3541	11196	2352	3629	9359	4231	3547
butane-2,3-diol NIST	3274	99654	2451	2699	66839	946157	3268	177389	248733	3568	43682	1978	4704	112724	19540	26019	60688	6018	5202	6080	14081	5506	2882	20317	4382	104673	5306	3486	81563	8313	3108	1848	397462	7200	3362	8133	2181	73860	3714	5832	129727	831	8083	226859	2839	5989	53595	2027	6794	207742	2146	3585	50098	2762	3027	109076	3681	74843	42505	20343	4628	141783	3401	3144	83183	4113	6495	4516	2119	7716	68764	4870
biphenyl	4823	546	1353	3811	1076	1951	4705	820	1712	2722	557	2243	3063	932	1798	961	591	821	3170	983	1990	1833	1651	801	3169	716	791	2587	1158	2449	6573	652	1440	1927	470	922	1953	1173	775	1687	1056	4216	3084	1152	3159	2415	1153	1111	1334	654	945	3199	1760	993	3831	1806	2112	2624	975	2026	2735	734	1019	1368	629	3372	2399	816	1966	1709	1160	1048
beta-sitosterol	41252	38547	24089	38234	41027	38741	44702	30810	46337	49456	31116	34106	68388	29869	61036	51006	48325	22758	78002	29540	75619	50213	16023	39843	70745	26507	51299	44574	22932	60536	65605	23240	48735	63332	23937	35851	47660	22485	33685	55947	37877	71239	61399	29581	31012	36711	54253	22223	33580	34755	46616	56635	35286	28947	35589	33380	49415	136596	26073	72498	49126	41400	28519	38645	46072	74152	58034	28092	49437	37055	31944	36483
beta-alanine	58958	1201	4494	70057	744	66770	74065	4999	16620	33345	931	10614	55420	549	71932	8098	388	4127	64249	25562	25318	60459	26018	65325	81679	243	87800	179463	445	51366	30295	6049	53238	62120	20559	62975	41907	1216	16068	23202	752	32787	21577	414	29023	203168	1775	22427	69881	752	34925	119833	1006	20260	54718	1074	29069	101554	636	47976	109956	3730	28203	31786	2926	22354	98350	28256	27005	44871	10318	8188
benzoic acid	12870	4502	9406	36487	7042	19289	18955	8118	33653	16520	7259	15181	35524	8266	34139	14054	8166	9168	27035	12055	43503	13338	9407	17734	18248	6213	36619	12728	7030	24009	11999	10749	40550	33022	7654	23382	11638	6136	15056	37393	5822	26307	21073	5632	16209	14282	11153	18830	13711	6507	14244	15174	10093	14517	11205	9692	33847	48217	5748	55367	17808	9592	17367	13436	5357	16529	25411	5124	40398	22234	9405	17509
behenic acid	26911	8073	7563	11916	14106	6598	17039	9943	9246	15574	5630	8485	27314	33623	8793	7854	21399	6643	15080	12039	7552	20544	15311	9969	24641	18017	8359	27089	24517	16857	10554	10963	8597	14072	8520	8481	5337	9408	9831	18397	7970	9167	1437	6173	14250	37951	8169	8467	15935	10421	12200	20863	6086	7443	15798	8587	3974	29735	16919	14474	20008	4824	12834	13339	9905	14459	24043	7519	17712	15952	8097	9031
aspartic acid	15217	7978	18945	19014	14311	6590	11020	21153	9426	11074	12473	9530	7125	32799	44831	13693	5102	15904	12202	19357	35640	9483	23840	21566	14478	29522	15911	27936	22209	7029	12659	34966	28426	17919	40265	9813	37552	73918	14841	10483	14988	13890	14904	12142	7878	42910	12250	15588	15041	16223	5747	14990	9246	53314	8469	16710	6886	18404	22205	13854	18523	11626	5585	10797	16003	4114	17221	15072	8167	6930	19613	4786
asparagine	2242	8249	3344	2044	12625	1460	2142	6551	2749	2109	14133	3411	2610	8664	1147	4810	1429	3226	1957	2166	3767	2019	2184	3404	2928	7779	3243	1927	7681	2134	2704	3181	2854	3293	3379	3249	3214	13658	1523	2486	8087	1555	3844	6579	2005	2251	4651	1358	4048	5796	1699	1693	5543	4061	2894	6305	2930	5906	5369	2960	2508	7232	1997	1798	5640	5776	2451	7329	1757	2429	6089	1678
arachidonic acid	92848	8335	26999	34956	4299	8998	18432	7690	19987	27796	4879	8093	19677	25130	18464	8309	15483	14930	14147	3867	13338	23156	17959	10606	42007	30248	16302	41056	36152	14138	17753	7280	9783	20533	11001	9430	8246	2576	16438	26140	15266	13036	7887	14898	25363	29957	4829	14078	10100	12777	10438	9690	2391	9267	9184	4571	12840	31402	20560	11363	14008	8714	21426	15477	7779	20843	19330	7011	22979	12547	6857	16465
arachidic acid	8464	9648	5882	11242	14201	7833	11441	11934	11943	11061	7849	10208	9001	30849	13463	10591	19736	10558	17408	8743	13071	12790	6271	8993	17855	15273	8025	10575	19162	12504	13039	11280	10955	13969	8163	11515	9209	9632	9166	12257	5163	11597	9139	7865	10557	13460	8493	6860	9726	12119	9803	12100	5340	9666	7564	10847	14103	16451	16055	14323	11418	5471	9215	10620	13033	17401	14307	5500	13199	7405	8814	10116
aminomalonate	1176	4088	2701	2111	1048	1187	1155	1067	1414	1590	1276	1055	1187	2456	1501	4588	636	3168	986	1036	1304	1612	2647	2031	978	1455	2225	1725	1197	1321	2176	935	1519	1805	2373	1961	1991	7175	1978	2102	1120	3364	1598	1128	1400	2298	1077	2178	1557	2481	1562	1529	1003	3005	1648	1382	1296	1494	1853	1064	1996	1115	1641	1678	1510	2108	1639	1525	1382	2642	1605	1900
alpha-aminoadipic acid	1472	534	733	1503	854	581	1695	659	713	1093	589	575	1417	1247	996	1071	680	651	2083	1185	822	1239	1099	887	1554	672	649	1769	391	530	1587	695	843	1353	799	656	1198	881	565	1170	498	344	1184	549	891	1930	339	558	1369	747	838	1914	689	737	1484	652	1057	407	796	1058	1624	712	792	1109	388	319	1324	601	1266	1331	849	818
allantoic acid	485	663	434	9428	141	98	354	181	1356	346	57	1417	957	3241	610	1351	127	2450	533	211	191	1243	363	154	769	360	372	1115	2668	568	348	1529	163	574	5302	167	7659	8130	616	517	608	1242	273	72	504	594	71	1338	262	708	237	479	211	8365	488	83	3446	334	525	1060	375	260	1628	581	748	760	285	286	568	298	2124	767
alanine-alanine	11864	5769	29234	25950	14380	13880	12208	17800	31993	20493	22181	27546	12269	15828	17034	27209	12207	30382	11474	9944	15024	20663	45353	15965	28068	7843	12179	26300	12845	12336	16692	6863	13014	16306	8072	17467	16927	4423	11358	18139	7742	7511	17241	6403	19913	20672	21662	16244	23267	6318	32951	19244	17909	20339	13958	14297	24896	1619	25460	11678	14738	24006	26035	14083	13019	15510	12787	17446	8450	28548	9682	10277
alanine	955603	925893	1230987	1154774	952133	1030264	967625	794810	896767	969645	987144	1480696	552970	583561	1105932	1251608	526940	1535794	584552	1032756	1462981	740588	1277819	1476777	539755	468525	1052316	750168	734701	708760	1229469	1522009	1598758	933056	1122035	1156782	1297144	918004	1172785	1027922	887758	557181	938627	609521	1234487	1031560	899568	1458240	1007799	575112	964760	864851	973957	878676	1076072	1138915	819715	321373	787349	934411	868558	629698	1024270	1096981	1101613	271933	626918	1134381	1009438	768058	1148974	758803
adenosine	761	142	528	584	608	321	668	263	1058	650	327	376	946	320	514	1801	1422	469	848	302	1095	1624	691	419	1315	301	811	741	594	782	1173	268	538	1448	316	442	573	241	992	732	280	872	878	242	660	723	328	222	659	325	755	936	538	651	935	301	1779	697	263	910	942	305	475	1520	473	2658	306	311	636	923	272	276
adenine	2452	8964	3348	3794	959	1701	5153	3569	7763	3119	1449	4766	2791	1720	4437	8741	10769	8809	3553	2327	7110	4370	1686	3381	5315	4126	5966	4535	8395	7371	6113	2297	5118	6264	2458	5041	1562	3344	3567	2593	3352	2079	5782	2391	2416	10651	1219	2181	4820	6532	2041	2288	7761	2252	9499	1618	4359	3366	1971	9303	2953	2399	3831	5609	2278	4365	3855	1477	4081	3467	3827	5878
acetophenone NIST	8773	3738	4226	7585	4886	6079	9637	4243	4326	8752	5712	6214	10927	7378	9119	6560	716	3470	13222	5229	12411	9386	4210	7876	13419	7634	8089	6497	6067	11162	8934	4009	10045	14000	4742	6393	7195	3836	7276	12493	5513	1901	6609	6719	5888	10134	7223	6422	6535	6246	8326	8052	4912	3694	7377	4523	10766	4030	5340	12860	7468	7283	8232	7979	5998	4719	13393	3176	7541	7671	3032	8246
7-methylguanine NIST	2571	458	1544	1967	513	1274	3087	780	2576	2722	881	1802	2075	654	1701	1508	1180	1266	2857	1251	1516	2128	1625	1646	3146	629	1476	2964	494	2519	1989	1189	1423	3212	1430	1963	2081	605	1585	2903	555	2025	2265	839	2798	3770	1275	1618	1877	772	1864	2901	559	1813	1990	755	1940	2992	974	1661	2663	1022	2403	1967	427	1224	3834	893	5953	2354	1076	2086
6-deoxyglucose	3128	8344	65329	47541	24482	27904	32156	15935	24305	41343	22610	11648	48180	44870	20466	53845	22406	48518	57100	19735	18770	19369	53494	18961	23657	52260	25280	25030	49277	33069	55460	5176	18077	48981	7753	24559	35812	20273	41037	51024	9767	206309	24081	11852	45900	20283	30138	25581	24394	17387	38423	33882	23164	23375	88845	14508	16090	143317	28829	17119	35232	45526	86242	78271	13641	179594	37636	8349	92409	15310	15132	160130
5'-deoxy-5'-methylthioadenosine	267	312	106	584	444	510	234	362	277	227	504	128	269	490	1201	562	488	120	324	725	505	167	82	615	195	488	554	200	579	385	172	460	488	524	715	343	291	367	176	285	386	241	436	421	116	271	566	183	97	410	157	186	508	87	141	318	466	719	718	325	174	530	94	134	434	251	608	427	180	185	529	130
5-aminovaleric acid	513660	269395	832438	1202522	795510	1673497	909357	350246	1135001	843064	937037	669788	1027318	365161	1386296	1139017	417562	777627	1000601	470552	1053479	1084691	650545	918248	1013536	401699	1033221	1172031	173881	1083531	773091	517971	918650	1447712	480217	1183686	434194	627476	466512	775661	330767	1043659	986533	1029970	837994	1112640	678485	1105101	1068559	544567	1280315	899848	524575	812998	811339	789918	1838071	601984	362641	1056056	984972	519034	878010	543570	572497	1195310	1169263	458668	576144	1944984	539233	801268
4-pyridoxic acid	1006	1117	444	313	1069	495	828	1442	667	548	535	586	937	4173	649	697	2187	340	1347	656	583	963	1550	595	320	2278	694	329	1723	2020	726	409	590	608	375	690	1045	1040	509	1183	354	616	1155	1588	552	276	411	376	650	2131	833	923	2373	548	588	894	863	932	1037	796	950	421	674	711	950	416	873	262	523	1230	1865	772
4-hydroxyphenylacetic acid	78303	5046	43386	27466	7869	61252	31470	19013	44236	27660	23309	21157	29940	19423	54306	57580	18879	31947	44930	34153	48512	79397	41632	65296	53871	14141	105898	40476	2564	103984	62591	32581	82784	42535	25628	70740	22813	10049	42153	56242	5285	23113	87467	7881	43164	41639	17157	34960	27528	160	31009	27723	17793	43976	47018	7446	50767	19711	18715	104601	123186	24795	20793	21396	4864	27886	72106	16726	94490	56577	21415	18054
4-hydroxycinnamic acid	1255	15880	1419	1342	4913	1160	1406	22582	1608	2120	5549	2517	2227	23377	1640	2191	4522	1127	2014	5080	1411	1488	22395	1027	2012	11201	1647	1528	5761	1245	1765	8035	1532	1636	4603	1118	1530	5072	625	2443	26969	1402	1637	24816	735	1447	12468	970	1381	33944	1281	1596	33657	1446	1366	10936	1702	1465	13352	2431	1165	25903	1467	1938	13511	1751	1166	12545	1716	1813	5462	1847
4-hydroxybutyric acid	10221	3799	1989	2596	4770	5633	1833	4942	2823	1678	3865	1627	1814	3200	2302	2887	3004	1755	1730	2692	3333	1170	7318	6454	1763	3859	4551	1469	3592	3519	2430	3929	6761	3032	3535	5187	1403	3622	6025	1754	2972	2277	3165	5175	2801	3229	5890	1578	2100	5067	1972	1843	6759	1213	1638	2598	2378	4214	3205	2190	1206	5232	1892	4615	4020	3592	1554	4650	1297	4719	4089	1705
4-hydroxybenzoate	1089	5716	30218	36033	7678	12953	2016	18369	3027	18745	14260	1689	3577	5158	15212	25492	15130	7706	2519	2103	3381	2594	2391	14986	2343	4515	28639	2611	3482	2029	20755	6447	16168	33297	5739	17039	36002	7138	6599	57647	6833	6703	45350	9325	2895	3425	11849	2916	3454	7749	18817	2998	13348	4378	1748	7985	4074	2459	11497	33029	2020	14108	2439	11302	6301	15331	2466	10636	2318	64507	17942	14848
4-aminobutyric acid	6848	912	1268	8371	718	4464	5945	895	5048	7014	928	5433	11170	10973	2702	6326	1086	2791	5869	1610	2331	6516	4213	190	6834	1704	5965	5615	2138	3618	5180	2017	1894	7179	1459	1573	5889	1650	2600	6607	3506	3686	5750	1842	2434	5648	3310	3862	7916	3001	6742	5633	10461	1658	8468	2095	6878	2841	5998	3585	5674	1330	5422	4415	3724	2636	20586	2837	2395	12850	5674	1953
3-phenyllactic acid	1250	41625	3488	5868	27947	26814	2874	33163	2943	5351	58071	3458	1036	19422	12004	22508	26836	4821	1160	13289	12837	1589	16741	20992	621	19172	6819	1082	14220	7989	4306	29324	14065	6453	20424	15348	6806	38465	9093	5289	26689	10187	1617	38972	2241	2804	54631	7158	1659	26395	3560	2353	38436	3193	1744	48746	1561	3377	35635	6457	1774	48463	5172	2733	28278	9480	3492	25628	1598	7204	34944	2528
3-hydroxybutyric acid	3027	11586	5046	4438	237	13042	9388	810	7371	3276	2712	6196	5489	4681	12320	3729	4499	2469	8128	3955	8104	3500	1622	4937	9617	4416	10563	7759	990	8120	7184	2735	7454	10079	1165	2366	3067	6970	4544	19865	7224	34489	18234	9901	2449	11140	1468	2922	4168	7156	4380	6444	5812	2558	3202	1127	8123	50349	731	14259	5106	1618	4292	10391	443	46165	14028	795	1754	13042	1725	2105
3-hydroxybenzoic acid	757	116	248	785	159	534	2503	151	2433	576	158	548	1032	195	500	264	199	409	663	235	686	350	190	581	785	117	546	1860	201	789	549	237	717	1319	262	524	392	124	290	513	171	533	504	194	753	3362	271	640	381	178	585	734	213	611	627	113	1192	965	153	1028	766	317	710	352	205	376	1474	132	8417	873	168	499
3-hydroxy-3-methylglutaric acid	180	438	173	181	909	164	190	3545	128	298	1905	111	234	4425	304	410	1743	144	249	604	265	95	1279	145	172	1414	103	164	377	176	251	1214	160	371	986	115	231	750	100	150	798	228	167	464	130	209	503	106	148	719	116	219	2546	239	153	878	240	305	3704	228	249	1124	97	105	811	112	252	1479	142	83	2106	96
3-aminoisobutyric acid	19257	369	845	36854	454	55405	6788	4949	2250	5908	7586	1664	7711	6164	38835	6228	509	1361	5175	5824	34328	9742	4386	34379	7459	210	31455	12214	8123	21128	6827	6523	32758	3499	5247	33452	6454	6548	6190	7489	460	2883	8828	409	6680	9272	2245	3436	7102	5586	3018	12448	5481	2793	8347	2719	2458	3770	7254	78482	7710	3380	2664	7228	1632	2204	20700	12971	7058	9913	2769	2291
3,6-anhydro-D-glucose	3708	1167	1392	3452	2561	1313	4100	1536	1882	3182	1414	1276	6091	1271	1591	5721	1728	1517	6778	3509	1664	4504	2750	1160	6680	1731	1674	5585	2333	3657	3368	1766	1255	5156	1940	1638	4066	1968	1595	6651	1498	1209	4729	1449	1705	3559	1990	1135	4026	2045	2273	6704	1471	442	4632	1102	2864	3377	1080	1659	5490	1072	1483	3827	1386	1145	4869	1251	1698	5893	1453	2294
3,6-anhydro-D-galactose	3922	1384	1669	4132	3004	1534	4482	1347	1666	3668	1551	1397	6465	1525	1963	5847	1828	1830	7881	3976	2095	5251	2999	2009	7217	1580	1897	6163	1644	4055	3611	2361	1556	5748	2069	1632	4517	2344	1891	7423	1647	1319	4929	1629	1398	4266	2375	1381	4510	1998	2643	7128	1802	1559	5338	729	3073	3480	2182	2064	6170	2555	1611	4000	1592	1288	5454	1517	1655	6746	1337	2207
3,4-dihydroxyhydrocinnamic acid NIST	1445	11232	106053	12276	12443	49581	2030	26363	5939	6876	17261	4211	2988	13203	22365	222236	25732	92290	2470	224738	2524	215542	172558	50121	2966	5524	54157	4002	3058	53705	4900	84738	42080	5218	111706	39694	156849	5985	166950	525707	10640	13987	379582	17547	17053	2761	29409	7463	104481	14943	68583	6325	24010	124690	2921	15680	8167	3105	21048	4010	2960	29602	67882	105146	12259	171309	4005	20501	2230	373768	17401	246893
3,4-dihydroxycinnamic acid	512	1059	600	1075	937	683	705	1291	689	1166	496	627	1047	2884	677	2257	2006	593	627	1597	1308	1275	970	814	745	1848	434	795	1202	1031	907	1122	930	1138	604	696	786	1012	807	1175	1311	685	1062	997	529	914	757	499	735	1197	995	721	1580	1069	539	806	642	870	839	553	1089	1572	779	850	1393	989	604	460	645	1094	1203	855
3-(4-hydroxyphenyl)propionic acid	18211	8474	45812	355326	25432	487433	18383	26006	269044	233026	24487	258138	128183	99922	531389	87303	22899	91237	36388	66290	69851	145737	45414	116883	89461	13195	472658	64473	17284	687935	66348	35371	143046	92183	36493	272213	121925	17802	334786	115860	6288	155582	302348	21218	178475	38284	18849	218694	140357	21487	154250	185818	29504	86037	57900	26522	353908	28869	28754	894720	162591	20974	130697	139408	14638	119577	82080	10825	91273	268775	35824	172912
3-(3-hydroxyphenyl)propionic acid	197094	1842	1944	226467	1325	117423	287076	1558	250573	215843	2120	165410	366306	1481	62527	13845	1097	54250	410768	26908	69705	149818	2928	127896	347485	1879	162514	285954	1403	143237	261529	25651	110996	250588	3039	135510	46601	4003	31898	3303	1508	115938	126200	1526	270167	126947	3586	154277	111737	980	142548	338875	1543	97735	227510	1642	321723	129710	924	142763	569367	1527	262855	150013	1341	14129	299545	1170	300759	82761	3466	67781
2-picolinic acid	2233	1501	1603	2482	1324	1484	2222	1650	2157	3216	1052	1699	2131	2878	2504	1510	1875	1254	2286	1406	2732	1751	1377	2509	2384	1228	2606	2212	2495	1197	2380	1387	2477	2829	1509	1470	2132	966	1599	2252	1056	2502	1865	869	1401	2508	2254	1635	2124	1155	1649	2260	1191	2504	2227	1052	2230	4390	1269	4489	3014	1401	758	1686	1251	2319	1956	1473	3380	528	1389	1752
2-monoolein	13025	4732	8593	9341	6214	4217	27320	8040	12333	13850	9397	12031	24671	3090	5848	7891	8954	3787	24090	7842	8827	11521	3648	10820	31985	3630	10912	18249	7117	15122	11499	2417	4731	13913	4463	10091	7334	4657	9337	8626	9157	17870	754	6109	7872	9169	6651	9512	6272	5197	5223	996	3490	5377	10370	3002	15497	19061	2736	17748	13767	8975	16209	13118	6085	6780	23452	2260	14264	11526	4048	14844
2-ketoisocaproic acid	1704	2745	2116	1630	3128	1052	2813	2852	1964	1616	2966	3271	2958	2908	1552	945	1402	1626	3093	2374	1826	2112	2251	1925	1633	2335	2359	2061	3572	3524	1113	1037	1575	1650	1984	1274	6521	1362	2281	3583	982	4657	1708	2883	295	1557	3115	1226	1783	2784	3591	2024	703	2312	3943	2748	2128	11195	2872	3603	1389	2324	2938	2225	3028	4100	2743	3544	4031	2113	3274	1768
2-hydroxyvaleric acid	5609	540	1896	4840	721	5131	4759	1297	4689	3552	890	2036	5736	8456	4326	2641	1080	2015	4606	1698	4788	4623	1886	4405	4707	612	5378	3922	11370	6488	3406	1476	4725	4399	1527	4639	2677	9128	2394	6496	754	8770	3486	952	4046	4221	1219	2453	3640	597	4067	5880	965	1883	3918	929	4856	21425	614	7589	6023	1796	4636	3387	887	8287	6764	1596	3983	4375	1497	3236
2-hydroxyhexanoic acid	2737	75282	23926	16050	53693	46410	4827	74593	8787	16181	102158	5288	2689	49327	20271	76916	56944	18728	2024	27380	28935	5638	54010	48940	1055	46292	19647	1289	39964	977	14941	49507	36263	22004	38923	23342	12854	69590	48528	16525	54319	26906	7666	85594	15542	3876	124854	17252	6228	45395	4877	3393	95048	14360	4309	79195	4423	40431	58876	10742	4650	111770	15478	3779	59217	59479	9903	34636	6731	20877	62531	10628
2-hydroxyglutaric acid	402	317	360	1345	569	2277	746	8379	294	653	4514	242	617	2021	3611	321	2640	213	566	478	1314	417	752	2107	490	705	589	351	269	624	878	1138	2097	1769	2024	961	497	1067	392	582	734	200	527	373	589	533	5348	235	442	1066	343	389	4384	396	378	1972	311	881	8293	733	591	2999	284	385	2219	185	560	10872	675	264	4897	336
2-hydroxybutanoic acid	4710	5608	23014	27122	17661	38995	14594	5410	24263	22518	22146	9275	5994	19113	17482	241815	9545	44722	4533	6526	35466	4732	17578	50229	3221	12674	16039	3633	7589	24725	13951	13838	51409	29404	4825	37179	21194	31165	39618	15952	9169	26101	17463	15909	18812	6955	25778	35982	4616	8023	6796	4921	24646	22072	6299	8737	11474	113729	14175	6860	7342	37955	16023	3971	9071	46386	8715	1147	7146	12106	7510	9859
2-deoxytetronic acid	1569	962	4699	4042	186	4677	1728	688	1852	2702	569	2346	6654	1157	2115	5653	1450	1046	22356	1072	1540	6033	14752	2324	5392	1333	3769	5019	1486	8108	2184	1203	1994	3674	1183	2120	5793	1978	6971	9858	1362	14386	3750	921	1009	1945	790	2263	5048	1247	1648	1250	1842	1855	2612	532	4375	49806	1039	2369	2129	892	3829	7343	526	8256	1704	543	1140	10816	737	5113
2'-deoxyguanosine	1090	289	600	1699	210	663	727	587	1956	1508	163	2502	2618	422	2936	2859	685	610	5591	411	3101	1650	50	1284	2319	392	2977	2206	230	5646	2017	1511	1042	3200	1230	1777	2507	142	1124	1342	262	971	784	213	497	983	320	433	588	617	1151	1793	666	661	686	133	9222	2580	206	4048	750	522	562	714	449	3274	514	364	666	1160	382	459
2-deoxyerythritol	4499	1833	3438	3975	828	4049	3943	3716	1870	2376	2499	1106	2533	1741	2806	2634	1150	1452	2851	790	1974	3924	1566	2785	2026	1759	4268	1526	1115	4401	3301	869	2731	4339	1762	3335	2819	3328	3069	2443	1472	4111	3275	3157	6497	1741	1934	1020	4948	920	4024	2117	4313	3725	4630	1860	5744	3564	792	3060	7523	1790	4361	3867	985	3684	10028	3399	3890	3036	1514	1628
2-aminophenol	853	174	714	472	319	979	785	544	891	922	579	1029	1126	323	308	1191	492	931	1091	324	396	923	369	328	807	284	480	862	287	788	728	354	366	1257	383	429	938	240	384	1904	271	1027	1275	324	1010	460	509	452	783	389	518	834	557	684	687	189	857	723	577	667	1399	475	349	376	330	1233	1104	449	497	834	515	230
2-aminobutyric acid	90013	8696	261785	161873	23244	204800	99674	3904	98321	160330	23641	344232	81042	7637	170120	312238	5847	380371	66893	55955	209946	120709	96172	130033	60021	6575	80502	83317	6792	44028	75370	42014	118174	91863	20331	119924	212264	62097	85394	129362	9127	165084	194283	17330	224329	74022	9826	326247	207685	5239	163571	104953	21653	249237	122729	7773	128286	36089	5304	127219	148896	8978	136646	120120	6031	136029	41189	6307	162228	133671	9035	136214
2,5-dihydroxypyrazine NIST	1590	1199	1376	1595	2074	1177	1346	1509	1357	1933	1344	1225	2494	2975	1700	1459	1693	1154	1787	1498	1832	2422	802	1497	1868	1887	1584	1631	791	2107	2032	1069	1401	2431	1251	1159	2949	2490	1127	2415	1254	1532	1840	1220	815	1688	1738	1343	1910	1899	1366	1522	1504	1572	1746	1353	2219	3263	1529	1776	1726	740	1434	1898	1678	1592	2355	1509	1341	2002	1474	1415
2,4-diaminobutyric acid	2066	457	2661	5025	614	3656	4102	560	1914	4340	1223	2115	9021	12349	2800	3950	842	4005	6135	4066	1021	6488	2565	1520	6278	527	2830	1401	417	3320	5786	2359	3456	5551	1252	1366	1888	523	2845	5124	830	3495	3689	825	2062	5410	2201	1412	5279	643	3459	7023	1139	2557	5502	592	4044	4698	1042	2251	6118	1510	903	3625	636	3032	2197	1214	2566	2905	1173	5453
1-monostearin	1129	1473	1777	1613	1649	960	3556	1536	2451	2161	1926	2469	2152	2403	1581	852	1666	824	2571	613	1785	628	775	2810	3878	1196	2453	1086	1963	1587	2157	1157	793	2287	738	3438	787	761	2391	2404	2379	438	912	2769	549	1578	1359	1975	907	1331	1305	1258	927	631	764	1267	2258	3604	2126	2409	593	993	3169	1866	1004	1993	1404	384	1301	1665	1190	2666
1-monopalmitin	2809	1294	4113	4842	3243	2261	10781	3610	7871	2751	6193	7385	2808	2466	2653	1594	291	1194	7873	478	4097	370	1699	5775	8931	3869	6074	2317	3143	2492	6446	1022	2459	4427	2234	7186	2930	2229	5159	701	7028	7719	4760	2793	1657	3631	2877	5822	1463	1374	1839	1397	1066	2928	4056	2111	4512	8578	2332	5311	4230	2898	10482	5208	1283	7503	5331	1344	5760	5712	1832	5878
1-monoolein	53341	13140	41089	40715	20572	25605	151699	31877	94112	41632	61168	75110	71419	8416	30760	14542	18649	13756	85283	17086	53965	27772	10827	84335	121857	8599	69768	39791	7204	61948	53060	11685	29636	55075	30331	81041	31263	25142	45562	30144	60356	113827	43694	30843	22176	37397	29946	74639	19925	994	21777	25938	721	24032	34097	15196	48582	113553	25466	113840	41732	32682	99932	60520	17215	32184	79555	6773	47840	51017	8196	60989
1-deoxyerythritol	3834	1271	3385	4717	1730	10686	3943	3716	3294	2376	2499	3713	6884	1741	2573	6758	2741	3873	5727	2187	1746	4060	3795	1296	4006	1759	2113	3563	1115	4003	2546	1716	1251	3321	1762	2089	6474	3294	3069	6058	4037	4111	8355	3157	6579	5810	3286	2194	4948	1783	3111	5367	3293	2632	4630	1860	5834	3564	2040	4247	6619	3298	3514	4434	2027	3684	9551	3399	3890	10619	2877	2581
1,2-anhydro-myo-inositol NIST	3396	2398	11209	3124	882	1184	1753	2938	10246	8916	2124	3499	12002	2565	1325	12138	2292	6096	11196	3072	1799	6358	4274	1234	12438	3251	1899	8557	1984	3083	8502	2813	1393	7308	1866	923	7770	2876	174	11477	269	2288	13547	2787	4482	4791	3239	1477	5218	3140	3500	4922	4098	7068	9175	2089	9659	1956	2403	162	218	3903	19580	304	1720	3237	5600	2570	168	4654	3042	17368

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	543267	103	169	86:77.0 87:118.0 89:838.0 90:80.0 91:46.0 94:19.0 96:63.0 98:48.0 99:37.0 100:186.0 101:192.0 102:469.0 103:7719.0 104:659.0 105:379.0 106:26.0 112:23.0 114:254.0 115:75.0 117:652.0 118:60.0 119:80.0 120:23.0 121:17.0 124:30.0 127:70.0 128:49.0 129:515.0 130:102.0 131:344.0 133:894.0 134:104.0 135:66.0 137:49.0 142:48.0 143:43.0 144:51.0 145:65.0 147:2699.0 148:283.0 149:250.0 151:31.0 155:21.0 158:31.0 160:567.0 161:97.0 163:88.0 165:32.0 167:13.0 168:66.0 169:21.0 170:22.0 172:28.0 174:40.0 175:84.0 177:32.0 186:30.0 189:592.0 190:92.0 191:136.0 192:37.0 204:193.0 205:153.0 206:45.0 216:30.0 217:2261.0 218:416.0 219:145.0 221:41.0 232:19.0 233:86.0 234:53.0 259:39.0 262:45.0 263:19.0 277:127.0 278:31.0 280:13.0 306:12.0 307:531.0 308:161.0 309:44.0 319:27.0 320:22.0 322:17.0 323:30.0 333:14.0 339:12.0 343:39.0 345:16.0 360:15.0 367:17.0 368:19.0 378:21.0 383:16.0 387:17.0 389:16.0 396:18.0 411:17.0 430:14.0 432:13.0 477:18.0 487:15.0 488:20.0 490:30.0 497:21.0	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
xanthosine	926133	325	104466	85:67.0 86:155.0 87:150.0 88:146.0 89:671.0 93:64.0 95:58.0 97:44.0 98:90.0 99:197.0 100:550.0 101:133.0 103:3879.0 105:225.0 110:78.0 111:54.0 112:11.0 113:368.0 115:260.0 116:324.0 117:679.0 119:186.0 122:27.0 123:48.0 125:93.0 127:190.0 129:1315.0 131:290.0 133:738.0 134:188.0 135:75.0 141:43.0 142:136.0 143:165.0 144:243.0 145:138.0 146:15.0 147:4210.0 148:264.0 149:485.0 153:108.0 154:74.0 155:91.0 157:331.0 158:221.0 160:31.0 163:49.0 164:64.0 166:59.0 169:572.0 170:148.0 171:112.0 172:81.0 173:121.0 174:134.0 177:42.0 181:26.0 187:44.0 189:221.0 191:191.0 192:31.0 196:49.0 198:13.0 207:229.0 210:34.0 213:24.0 215:91.0 217:1856.0 218:564.0 219:240.0 220:65.0 221:150.0 224:42.0 225:18.0 226:15.0 227:25.0 229:111.0 230:2064.0 231:485.0 232:181.0 233:61.0 234:53.0 237:121.0 238:108.0 241:23.0 242:31.0 243:706.0 244:233.0 245:1741.0 246:354.0 247:308.0 248:28.0 252:61.0 253:32.0 258:211.0 259:330.0 260:166.0 265:320.0 266:118.0 267:42.0 273:7.0 278:39.0 279:131.0 281:1306.0 282:301.0 283:204.0 284:38.0 289:36.0 294:88.0 295:318.0 297:805.0 298:306.0 299:51.0 303:53.0 304:35.0 306:17.0 309:100.0 321:135.0 322:61.0 323:53.0 324:110.0 325:3237.0 326:872.0 327:370.0 328:151.0 329:52.0 331:21.0 333:33.0 334:7.0 335:47.0 343:24.0 345:13.0 348:195.0 349:143.0 350:29.0 351:42.0 352:52.0 353:195.0 357:21.0 359:18.0 360:23.0 367:114.0 368:186.0 369:980.0 370:443.0 371:256.0 372:45.0 373:56.0 378:45.0 381:30.0 382:18.0 387:38.0 392:29.0 395:147.0 397:8.0 398:45.0 399:30.0 401:14.0 406:21.0 407:19.0 410:98.0 411:204.0 412:136.0 416:24.0 423:61.0 424:25.0 426:81.0 427:40.0 428:33.0 429:58.0 438:10.0 444:19.0 452:28.0 453:34.0 464:33.0 465:53.0 469:25.0 471:16.0 472:22.0 482:40.0 483:84.0 484:56.0 485:49.0 486:26.0 492:10.0 496:40.0 497:44.0 499:34.0	64959	C01762	UBORTCNDUKBEOP-UUOKFMHZSA-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
vanillic acid	597845	297	16595	85:131.0 89:849.0 90:76.0 91:619.0 92:175.0 93:132.0 95:115.0 98:479.0 99:51.0 102:88.0 103:1501.0 104:166.0 105:538.0 106:42.0 107:324.0 109:223.0 110:100.0 111:1.0 112:7.0 113:5.0 117:953.0 119:173.0 120:75.0 121:296.0 122:117.0 123:121.0 125:7.0 126:1381.0 127:5.0 129:256.0 131:24.0 133:502.0 135:374.0 137:601.0 138:84.0 139:31.0 141:299.0 143:39.0 147:1397.0 148:616.0 149:333.0 150:109.0 151:178.0 153:51.0 157:393.0 159:55.0 161:23.0 163:118.0 164:99.0 165:764.0 172:28.0 175:19.0 178:125.0 179:507.0 180:160.0 181:191.0 182:27.0 189:251.0 190:19.0 191:85.0 193:835.0 194:171.0 195:105.0 196:1.0 198:47.0 203:4.0 204:225.0 205:306.0 206:70.0 211:11.0 217:1140.0 218:175.0 219:153.0 221:132.0 223:1802.0 224:361.0 225:237.0 231:91.0 232:24.0 237:12.0 238:11.0 239:20.0 243:7.0 246:22.0 247:45.0 253:1326.0 254:291.0 255:109.0 256:2.0 257:56.0 259:129.0 260:38.0 267:2555.0 268:464.0 269:133.0 271:5.0 272:28.0 275:9.0 277:42.0 278:24.0 282:1272.0 283:251.0 284:74.0 285:8.0 291:16.0 292:619.0 293:199.0 294:97.0 297:2354.0 298:554.0 299:247.0 300:1.0 301:24.0 305:145.0 306:35.0 307:132.0 311:4.0 312:1002.0 313:254.0 314:58.0 318:10.0 319:25.0 321:11.0 330:4.0 331:28.0 333:81.0 335:11.0 363:29.0 368:6.0 378:3.0 422:3.0 455:16.0 474:1.0 477:1.0	8468	C06672	WKOLLVMJNQIZCI-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
urocanic acid	699866	267	111728	85:313.0 87:525.0 90:48.0 92:857.0 93:650.0 94:562.0 95:402.0 96:119.0 97:238.0 98:447.0 106:164.0 108:254.0 109:139.0 110:97.0 111:112.0 113:178.0 119:213.0 120:676.0 121:825.0 122:133.0 123:123.0 124:368.0 125:41.0 127:62.0 129:459.0 131:896.0 133:526.0 134:199.0 135:1310.0 136:386.0 137:142.0 138:82.0 139:312.0 140:105.0 141:105.0 143:164.0 147:7340.0 148:1404.0 149:595.0 150:333.0 151:918.0 152:607.0 153:195.0 154:367.0 157:75.0 159:131.0 163:225.0 164:243.0 165:3846.0 166:988.0 167:398.0 168:157.0 169:18.0 170:90.0 171:55.0 177:112.0 179:178.0 180:3166.0 181:422.0 182:187.0 183:127.0 184:76.0 185:139.0 186:108.0 187:36.0 188:28.0 189:16.0 190:72.0 192:61.0 193:5840.0 194:1025.0 195:719.0 196:120.0 197:83.0 198:41.0 201:82.0 202:86.0 203:56.0 205:372.0 206:88.0 207:111.0 208:50.0 209:58.0 210:188.0 211:83.0 212:47.0 213:116.0 214:22.0 215:55.0 216:80.0 218:115.0 219:30.0 223:575.0 224:144.0 225:140.0 226:225.0 227:64.0 229:68.0 231:62.0 236:27.0 237:593.0 238:136.0 239:593.0 240:159.0 241:103.0 249:19.0 253:100.0 254:72.0 259:19.0 266:26.0 267:6974.0 268:1455.0 269:596.0 270:83.0 281:177.0 282:1986.0 283:464.0 284:180.0 296:31.0 297:34.0 298:21.0 299:24.0 302:46.0 303:14.0 304:19.0 306:30.0 307:65.0 308:29.0 315:33.0 330:32.0 332:13.0 333:15.0 342:44.0 343:39.0 346:12.0 348:14.0 349:14.0 358:15.0 360:14.0 375:35.0 379:14.0 385:16.0 386:13.0 387:6.0 389:17.0 397:14.0 402:32.0 403:19.0 404:33.0 412:13.0 416:17.0 419:26.0 420:76.0 431:14.0 434:12.0 435:12.0 437:15.0 439:15.0 443:16.0 446:28.0 448:23.0 454:13.0 466:17.0 469:20.0 470:20.0 475:14.0 476:19.0 483:28.0 488:12.0 495:13.0 498:19.0	736715	C00785	LOIYMIARKYCTBW-OWOJBTEDSA-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
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
UDP-glucuronic acid	585473	217	21705	85:836.0 86:140.0 89:1123.0 90:104.0 91:79.0 93:59.0 95:150.0 97:257.0 98:49.0 99:769.0 100:56.0 101:10488.0 102:871.0 103:3819.0 104:238.0 105:458.0 107:72.0 108:6.0 109:366.0 111:1096.0 112:28.0 113:631.0 114:58.0 115:828.0 116:9417.0 117:6717.0 118:797.0 119:682.0 120:43.0 121:42.0 122:1.0 123:812.0 124:139.0 125:97.0 126:23.0 127:433.0 129:8544.0 130:854.0 131:1568.0 132:223.0 133:3913.0 134:477.0 135:419.0 137:566.0 141:107.0 142:141.0 143:4198.0 144:457.0 145:334.0 147:5685.0 148:680.0 149:1111.0 150:101.0 151:86.0 155:743.0 156:164.0 157:6510.0 158:761.0 159:724.0 160:15.0 161:286.0 163:13.0 165:101.0 169:120.0 171:176.0 173:86.0 175:39.0 177:207.0 178:9.0 183:265.0 189:506.0 190:77.0 191:2218.0 192:323.0 193:111.0 197:9.0 201:1.0 203:73.0 215:54.0 216:181.0 217:37737.0 218:7712.0 219:3330.0 220:378.0 230:67.0 231:97.0 232:65.0 233:9.0 234:2.0 243:715.0 244:141.0 245:226.0 246:29.0 247:42.0 260:2.0 273:95.0 319:1196.0 320:347.0 321:140.0	17473	C00167	HDYANYHVCAPMJV-LXQIFKJMSA-N
tyrosol	510842	179	100888	85:805.0 86:240.0 87:781.0 88:1255.0 89:4759.0 92:585.0 94:111.0 100:69.0 102:2214.0 103:25928.0 104:3146.0 105:2603.0 106:474.0 107:744.0 108:34.0 109:532.0 111:360.0 116:1577.0 120:338.0 121:1138.0 122:218.0 123:179.0 125:94.0 126:2814.0 127:854.0 128:293.0 129:502.0 132:34.0 133:1181.0 135:2996.0 138:71.0 139:53.0 140:51.0 142:66.0 149:3188.0 150:697.0 151:2875.0 152:338.0 153:209.0 155:10.0 156:86.0 159:165.0 161:2333.0 163:2516.0 164:1493.0 166:215.0 167:43.0 174:46.0 177:3124.0 179:73928.0 180:11561.0 181:3256.0 182:319.0 188:102.0 189:347.0 191:428.0 192:1165.0 193:8840.0 194:1511.0 195:474.0 198:18.0 202:87.0 204:469.0 208:126.0 209:167.0 210:88.0 211:25.0 215:138.0 216:129.0 223:51.0 224:79.0 225:16.0 226:14.0 227:40.0 237:83.0 239:17.0 240:21.0 244:415.0 245:1328.0 247:246.0 248:69.0 249:390.0 253:70.0 254:24.0 256:53.0 265:55.0 266:75.0 267:4452.0 269:448.0 271:63.0 272:29.0 274:44.0 280:107.0 281:79.0 282:5150.0 285:120.0 286:32.0 290:16.0 291:68.0 295:30.0 298:35.0 299:57.0 300:30.0 301:53.0 302:45.0 304:35.0 307:49.0 308:53.0 309:44.0 310:20.0 311:30.0 312:39.0 313:33.0 314:6.0 317:34.0 318:57.0 319:185.0 320:148.0 321:45.0 323:25.0 327:45.0 334:1704.0 335:571.0 336:302.0 337:63.0 339:33.0 340:37.0 341:29.0 343:27.0 344:15.0 345:25.0 346:41.0 348:23.0 352:46.0 353:22.0 354:42.0 355:13.0 357:16.0 358:28.0 361:18.0 363:30.0 364:40.0 368:38.0 369:26.0 370:36.0 372:54.0 375:14.0 380:19.0 383:33.0 387:27.0 388:21.0 392:19.0 393:33.0 395:38.0 397:41.0 402:29.0 403:34.0 408:27.0 409:28.0 411:16.0 412:30.0 413:37.0 415:22.0 417:45.0 418:53.0 424:48.0 427:20.0 429:23.0 430:38.0 432:45.0 434:11.0 435:36.0 439:12.0 441:41.0 443:56.0 444:42.0 445:22.0 448:17.0 451:15.0 452:19.0 453:34.0 454:12.0 455:42.0 456:46.0 457:53.0 458:37.0 459:29.0 460:40.0 463:40.0 467:24.0 469:28.0 471:15.0 472:40.0 473:26.0 474:22.0 477:16.0 480:36.0 481:21.0 482:57.0 483:38.0 485:38.0 489:38.0 490:41.0 492:24.0 493:17.0 494:33.0 495:35.0 497:43.0 500:19.0	10393	C06044	YCCILVSKPBXVIP-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
tyramine	664737	174	17381	85:11423.0 86:497290.0 87:41826.0 88:17095.0 89:17977.0 90:14664.0 91:27350.0 92:2331.0 93:2206.0 94:330.0 95:3925.0 96:515.0 97:1154.0 98:878.0 99:5395.0 100:205535.0 101:29626.0 102:26271.0 103:11920.0 104:5738.0 105:13899.0 106:1612.0 107:5101.0 108:518.0 109:2410.0 110:608.0 111:694.0 112:272.0 113:5828.0 114:4885.0 115:9457.0 116:18813.0 117:32728.0 118:5975.0 119:8565.0 120:1487.0 121:7764.0 122:1182.0 123:1995.0 124:362.0 125:2267.0 126:460.0 127:552.0 128:1039.0 129:3260.0 130:38854.0 131:27710.0 132:8118.0 133:14239.0 134:3731.0 135:13794.0 136:2290.0 137:2325.0 138:476.0 139:376.0 140:264.0 141:751.0 142:903.0 143:1579.0 144:10588.0 145:7537.0 146:5900.0 147:5513.0 148:3213.0 149:34505.0 150:5640.0 151:6158.0 152:878.0 153:388.0 154:548.0 155:253.0 156:1.0 157:377.0 158:10466.0 159:12309.0 160:6309.0 161:5989.0 162:6189.0 163:16091.0 164:13121.0 165:10204.0 166:1817.0 167:527.0 168:245.0 169:1095.0 170:289.0 171:195.0 172:9039.0 173:2983.0 174:939135.0 175:171518.0 176:77489.0 177:17185.0 178:3640.0 179:42253.0 180:7569.0 181:2759.0 182:359.0 183:4.0 186:53.0 187:234.0 188:620.0 189:81.0 190:9950.0 191:2713.0 192:2564.0 193:7685.0 194:1739.0 195:2050.0 196:330.0 197:148.0 200:19.0 201:203.0 202:292.0 204:68.0 206:714.0 207:6087.0 208:1764.0 209:1487.0 210:251.0 211:129.0 212:16.0 214:86.0 215:170.0 216:214.0 218:285.0 219:645.0 220:555.0 221:1782.0 222:551.0 223:4387.0 224:982.0 225:277.0 226:81.0 228:59.0 229:125.0 231:48.0 232:847.0 233:847.0 234:1120.0 235:666.0 236:463.0 237:1900.0 238:551.0 239:126.0 240:83.0 242:6.0 243:60.0 244:34.0 245:45.0 246:257.0 247:247.0 248:4705.0 249:2308.0 250:15815.0 251:3965.0 252:1469.0 253:307.0 254:114.0 258:27.0 260:18.0 261:39.0 262:397.0 263:195.0 264:13459.0 265:3836.0 266:1738.0 267:393.0 268:25.0 269:15.0 273:123.0 274:2.0 275:78.0 276:25.0 278:355.0 279:79.0 280:323.0 281:21.0 283:25.0 284:12.0 285:10.0 287:6.0 289:16.0 290:16.0 292:81.0 293:42.0 296:6.0 298:12.0 299:46.0 300:40.0 301:20.0 302:21.0 303:14.0 304:31.0 306:112.0 310:17.0 311:11.0 312:25.0 313:10.0 314:13.0 315:19.0 318:21.0 322:326.0 323:143.0 324:49.0 327:136.0 328:12.0 329:4.0 330:10.0 336:121.0 337:569.0 338:29536.0 339:10152.0 340:4846.0 341:935.0 342:254.0 343:60.0 347:1.0 348:8.0 349:15.0 351:347.0 352:627.0 353:223.0 354:27.0 359:1.0 361:15.0 369:1.0 373:17.0 374:7.0 375:7.0 383:1.0 397:9.0 400:2.0 403:27.0 448:23.0 449:1.0 462:9.0 463:6.0 465:2.0 470:5.0 489:2.0 495:1.0	5610	C00483	DZGWFCGJZKJUFP-UHFFFAOYSA-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
trehalose	948197	191	111823	85:94.0 98:34.0 99:34.0 103:3530.0 104:205.0 109:159.0 111:125.0 113:165.0 116:172.0 117:768.0 118:42.0 119:60.0 120:25.0 129:2648.0 130:212.0 131:480.0 132:80.0 133:615.0 135:78.0 139:73.0 140:35.0 147:3851.0 148:529.0 149:300.0 150:65.0 151:32.0 154:24.0 155:298.0 157:181.0 169:1745.0 170:122.0 171:166.0 173:76.0 174:14.0 177:56.0 181:35.0 189:344.0 190:84.0 191:3330.0 192:394.0 193:183.0 199:37.0 202:16.0 205:62.0 206:30.0 207:87.0 216:17.0 217:1688.0 218:232.0 219:78.0 227:35.0 229:97.0 230:43.0 231:56.0 233:31.0 234:37.0 235:22.0 241:72.0 243:523.0 244:124.0 245:132.0 246:21.0 247:41.0 253:23.0 255:17.0 259:37.0 263:21.0 265:25.0 271:435.0 272:78.0 273:32.0 280:16.0 286:15.0 291:35.0 293:20.0 305:41.0 313:16.0 316:14.0 318:25.0 319:98.0 331:203.0 332:39.0 345:44.0 346:15.0 361:2966.0 362:928.0 363:379.0 364:46.0 415:12.0 421:14.0 434:13.0 444:13.0 454:16.0 463:21.0 464:24.0	7427	C01083	HDTRYLNUVZCQOY-LIZSDCNHSA-N
trans-4-hydroxyproline	484934	140	97	86:372.0 89:284.0 90:59.0 91:69.0 92:49.0 93:31.0 94:113.0 98:417.0 99:325.0 100:732.0 101:893.0 102:221.0 103:507.0 104:90.0 105:127.0 108:76.0 113:184.0 115:459.0 116:227.0 117:406.0 118:167.0 119:229.0 121:37.0 122:66.0 124:225.0 129:565.0 131:516.0 132:187.0 133:938.0 135:153.0 137:32.0 138:53.0 140:11400.0 141:1426.0 142:1450.0 143:252.0 144:87.0 145:79.0 147:2770.0 148:205.0 149:527.0 150:112.0 152:56.0 158:335.0 159:132.0 160:47.0 161:59.0 167:37.0 168:89.0 170:174.0 171:68.0 172:129.0 173:41.0 174:94.0 175:71.0 178:97.0 181:14.0 183:52.0 184:68.0 185:36.0 187:73.0 188:191.0 189:7.0 191:52.0 194:23.0 196:28.0 206:36.0 211:42.0 212:24.0 214:244.0 215:107.0 216:109.0 228:105.0 229:65.0 230:8425.0 231:1487.0 232:456.0 235:14.0 237:23.0 239:17.0 244:28.0 250:36.0 255:28.0 279:45.0 285:37.0 288:28.0 289:23.0 290:24.0 298:33.0 299:49.0 304:201.0 305:68.0 306:55.0 312:16.0 313:15.0 314:14.0 315:31.0 317:15.0 322:20.0 326:22.0 327:9.0 328:39.0 329:16.0 330:31.0 332:89.0 333:53.0 334:57.0 335:16.0 340:19.0 343:40.0 348:6.0 352:14.0 355:10.0 356:34.0 359:18.0 361:17.0 362:19.0 363:48.0 374:23.0 379:23.0 383:18.0 385:14.0 387:17.0 389:14.0 394:18.0 398:19.0 402:31.0 403:14.0 404:60.0 405:108.0 407:40.0 415:17.0 417:21.0 420:34.0 421:19.0 422:22.0 423:21.0 425:16.0 427:16.0 428:17.0 429:24.0 430:17.0 431:23.0 434:36.0 435:19.0 437:18.0 438:31.0 440:20.0 444:24.0 446:13.0 448:12.0 450:19.0 457:17.0 470:17.0 471:33.0 474:13.0 475:16.0 476:13.0 478:18.0 480:16.0 486:12.0 495:33.0 498:15.0 500:6.0	5810	C01157	PMMYEEVYMWASQN-DMTCNVIQSA-N
tocopherol gamma-	1026121	223	4545	85:7.0 86:92.0 88:26.0 91:52.0 94:33.0 95:97.0 97:79.0 99:8.0 104:48.0 105:82.0 107:5.0 109:87.0 111:9.0 112:41.0 119:199.0 120:6.0 121:33.0 123:9.0 124:39.0 125:5.0 128:3.0 134:117.0 135:2.0 137:39.0 139:30.0 140:62.0 142:25.0 145:87.0 147:25.0 148:47.0 149:122.0 151:89.0 152:36.0 156:203.0 157:48.0 161:33.0 163:63.0 164:25.0 165:36.0 166:24.0 167:21.0 171:4.0 172:8.0 173:43.0 174:147.0 175:27.0 176:8.0 177:14.0 178:30.0 179:180.0 183:20.0 184:43.0 185:8.0 186:16.0 188:15.0 189:40.0 190:7.0 192:28.0 194:170.0 195:110.0 197:1.0 200:32.0 203:45.0 205:51.0 206:46.0 207:187.0 208:118.0 209:131.0 210:79.0 214:5.0 217:19.0 219:60.0 220:1.0 221:118.0 222:1351.0 223:2422.0 224:724.0 225:157.0 228:34.0 230:30.0 233:23.0 235:7.0 236:18.0 237:94.0 238:11.0 241:4.0 242:27.0 245:14.0 247:35.0 248:12.0 249:5.0 250:37.0 251:32.0 253:7.0 255:12.0 256:29.0 258:5.0 259:11.0 261:86.0 263:255.0 264:12.0 265:25.0 267:21.0 272:6.0 277:20.0 280:7.0 282:99.0 283:9.0 291:8.0 294:15.0 295:27.0 296:18.0 303:10.0 304:6.0 308:4.0 309:44.0 316:5.0 321:15.0 325:38.0 327:56.0 349:2.0 354:8.0 355:23.0 356:23.0 359:15.0 366:10.0 368:6.0 369:31.0 374:34.0 376:13.0 380:5.0 387:2.0 388:22.0 392:13.0 395:16.0 396:7.0 399:5.0 401:22.0 403:9.0 416:23.0 418:16.0 419:3.0 421:27.0 425:13.0 429:14.0 434:19.0 437:1.0 441:4.0 459:23.0 461:25.0 465:1.0 467:3.0 468:8.0 472:8.0 474:5.0 475:3.0 479:1.0 486:11.0 487:31.0 488:682.0 489:512.0 490:156.0 491:54.0	92729	C02483	QUEDXNHFTDJVIY-DQCZWYHMSA-N
tocopherol delta- NIST	997765	208	105385	85:45.0 87:79.0 90:67.0 91:816.0 93:148.0 95:320.0 97:560.0 98:80.0 102:47.0 105:364.0 107:175.0 108:92.0 109:305.0 111:200.0 115:140.0 116:110.0 117:258.0 118:63.0 119:135.0 120:77.0 121:212.0 123:148.0 128:77.0 131:335.0 132:57.0 134:84.0 135:258.0 136:43.0 137:226.0 140:24.0 141:83.0 144:82.0 145:135.0 146:54.0 147:394.0 149:309.0 151:240.0 152:62.0 159:67.0 161:169.0 163:177.0 164:44.0 165:551.0 169:80.0 175:134.0 177:219.0 178:67.0 179:291.0 180:323.0 181:236.0 187:51.0 191:236.0 192:63.0 193:665.0 194:98.0 195:600.0 196:181.0 205:281.0 206:114.0 207:710.0 208:8670.0 209:7163.0 210:3442.0 211:545.0 212:135.0 218:200.0 221:225.0 222:280.0 223:196.0 229:39.0 230:88.0 231:40.0 233:133.0 234:138.0 235:254.0 247:111.0 248:29.0 249:1979.0 250:293.0 263:86.0 271:124.0 272:58.0 273:37.0 280:56.0 281:44.0 298:15.0 304:40.0 317:26.0 318:40.0 319:57.0 321:27.0 354:16.0 357:22.0 374:28.0 382:26.0 389:49.0 433:41.0 452:24.0 464:17.0 468:23.0 473:264.0 474:2030.0 475:1279.0 476:397.0 477:112.0	92094	C14151	GZIFEOYASATJEH-VHFRWLAGSA-N
tocopherol alpha-	1066526	237	72408	90:27.0 92:61.0 94:13.0 95:202.0 97:63.0 98:7.0 100:8.0 102:11.0 105:100.0 106:8.0 107:81.0 109:83.0 110:13.0 115:126.0 116:36.0 117:56.0 119:239.0 121:60.0 123:23.0 124:17.0 129:110.0 130:20.0 131:100.0 133:28.0 134:20.0 135:16.0 136:70.0 137:19.0 138:6.0 140:7.0 143:39.0 144:13.0 145:77.0 149:98.0 150:21.0 151:15.0 157:16.0 161:50.0 162:24.0 163:79.0 164:58.0 166:25.0 170:8.0 173:39.0 177:10.0 178:40.0 180:31.0 186:12.0 189:41.0 191:139.0 193:110.0 198:15.0 199:10.0 201:18.0 203:74.0 204:34.0 205:109.0 206:41.0 207:366.0 208:149.0 209:103.0 210:21.0 212:16.0 215:7.0 216:3.0 217:15.0 219:73.0 223:130.0 224:86.0 225:45.0 226:13.0 228:1.0 229:15.0 230:28.0 231:39.0 232:44.0 235:128.0 236:1613.0 237:3353.0 238:610.0 239:122.0 240:12.0 245:12.0 246:32.0 247:53.0 248:35.0 249:51.0 250:12.0 251:17.0 254:10.0 257:14.0 261:62.0 262:31.0 263:52.0 264:9.0 265:5.0 266:5.0 275:51.0 276:37.0 277:147.0 280:8.0 285:6.0 288:8.0 290:14.0 291:16.0 295:4.0 319:25.0 320:6.0 326:12.0 327:15.0 328:6.0 332:14.0 334:2.0 336:13.0 337:9.0 338:10.0 339:18.0 343:27.0 348:9.0 350:14.0 351:12.0 355:18.0 357:5.0 358:9.0 360:28.0 361:23.0 363:4.0 364:24.0 365:21.0 366:12.0 367:7.0 370:22.0 373:21.0 374:18.0 379:12.0 380:4.0 381:4.0 383:11.0 385:15.0 386:13.0 388:16.0 391:23.0 395:10.0 396:20.0 397:11.0 398:5.0 399:24.0 402:34.0 403:13.0 404:15.0 405:16.0 406:4.0 408:5.0 410:14.0 411:9.0 412:16.0 415:25.0 416:11.0 417:10.0 428:3.0 434:6.0 437:3.0 438:8.0 444:6.0 446:15.0 451:20.0 457:10.0 458:5.0 463:3.0 465:3.0 467:12.0 468:2.0 470:13.0 471:4.0 475:2.0 479:1.0 480:7.0 484:14.0 485:9.0 486:15.0 487:9.0 492:17.0 493:5.0 494:12.0 495:7.0 497:11.0 498:8.0 500:26.0	638015	C00376	NCYCYZXNIZJOKI-OVSJKPMPSA-N
tocopherol acetate	1081080	164	160771	89:71.0 91:1411.0 92:386.0 93:665.0 95:815.0 97:275.0 104:61.0 105:342.0 107:808.0 109:904.0 115:347.0 116:198.0 117:403.0 118:97.0 119:284.0 120:75.0 121:2779.0 122:325.0 125:234.0 127:250.0 128:171.0 133:448.0 135:1064.0 136:1879.0 137:1620.0 138:236.0 144:113.0 145:149.0 149:1294.0 150:232.0 151:355.0 152:376.0 160:102.0 161:519.0 163:212.0 164:9909.0 165:24472.0 166:2931.0 167:258.0 173:237.0 175:436.0 176:335.0 177:916.0 178:263.0 187:298.0 189:541.0 190:453.0 191:595.0 203:431.0 204:135.0 205:2514.0 206:308.0 207:3873.0 208:744.0 209:163.0 217:80.0 219:147.0 231:35.0 247:413.0 272:21.0 288:116.0 289:52.0 294:25.0 297:37.0 317:44.0 325:37.0 331:38.0 365:24.0 429:425.0 430:6144.0 431:3148.0 432:804.0 433:229.0 472:461.0 473:224.0 474:53.0 481:43.0	86472	C13202	ZAKOWWREFLAJOT-CEFNRUSXSA-N
thymine	420133	255	1692	85:666.0 86:403.0 87:19.0 88:154.0 89:59.0 93:39.0 95:146.0 96:167.0 97:1054.0 98:449.0 99:544.0 100:1474.0 101:116.0 102:23.0 105:17.0 106:562.0 107:491.0 108:82.0 109:39.0 110:831.0 111:563.0 112:311.0 113:8547.0 114:897.0 115:368.0 117:358.0 118:32.0 119:29.0 120:1384.0 121:49.0 123:97.0 124:39.0 125:126.0 126:53.0 127:157.0 129:12.0 130:638.0 131:1043.0 132:150.0 133:491.0 134:105.0 136:32.0 138:12.0 139:141.0 140:1749.0 141:240.0 142:107.0 143:162.0 144:100.0 147:5740.0 148:594.0 149:415.0 152:10.0 153:11.0 154:136.0 155:15.0 156:31.0 157:56.0 158:473.0 159:80.0 162:1.0 164:9.0 165:68.0 166:8.0 167:5.0 169:168.0 170:43.0 174:40.0 181:25.0 182:69.0 183:140.0 184:14.0 185:494.0 186:52.0 196:36.0 197:113.0 198:63.0 199:102.0 211:28.0 225:19.0 228:69.0 239:594.0 240:139.0 241:57.0 242:35.0 254:3.0 255:9015.0 256:2108.0 257:800.0 258:145.0 264:10.0 269:50.0 270:2470.0 271:527.0 272:190.0 274:6.0 275:15.0 287:8.0 297:2.0 301:14.0 303:21.0 312:7.0 328:24.0 332:12.0 335:6.0 338:35.0 341:11.0 349:7.0 363:15.0 368:1.0 391:11.0 396:8.0 410:14.0 413:7.0 434:6.0 442:16.0 452:7.0 455:8.0 458:10.0 465:43.0 467:21.0 494:23.0 495:14.0 499:2.0	1135	C00178	RWQNBRDOKXIBIV-UHFFFAOYSA-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
threitol	467595	217	770	85:123.0 86:39.0 87:235.0 88:92.0 89:794.0 91:41.0 92:65.0 93:48.0 94:22.0 97:38.0 101:1040.0 102:87.0 103:5119.0 104:409.0 105:302.0 106:38.0 112:26.0 113:47.0 114:17.0 115:225.0 116:875.0 117:3651.0 118:353.0 119:290.0 129:736.0 131:620.0 132:62.0 133:1389.0 134:137.0 135:41.0 143:141.0 145:31.0 147:6122.0 148:886.0 149:553.0 151:42.0 165:22.0 175:40.0 189:971.0 190:191.0 191:521.0 192:94.0 193:50.0 203:49.0 204:764.0 205:1338.0 206:227.0 207:116.0 217:3062.0 218:559.0 219:240.0 221:100.0 228:32.0 231:35.0 248:15.0 275:28.0 276:19.0 277:75.0 284:38.0 286:26.0 293:89.0 305:72.0 307:173.0 309:24.0 316:17.0 322:20.0 329:14.0 331:22.0 337:12.0 342:14.0 344:27.0 351:22.0 386:19.0 409:16.0 411:17.0 421:15.0 452:20.0 481:25.0	169019	C16884	UNXHWFMMPAWVPI-QWWZWVQMSA-N
taurine	558857	326	52024	85:2200.0 86:489.0 88:22.0 92:9.0 96:30.0 97:14.0 98:123.0 99:686.0 100:873.0 101:49.0 102:24.0 105:91.0 106:415.0 109:86.0 113:365.0 114:216.0 115:39.0 117:123.0 130:500.0 131:150.0 133:773.0 135:3.0 140:8.0 146:5.0 147:1357.0 148:227.0 149:49.0 151:3.0 152:28.0 160:93.0 172:167.0 174:512.0 175:74.0 182:22.0 184:6.0 186:28.0 188:360.0 225:206.0 226:5.0 227:7.0 238:89.0 248:41.0 254:2.0 325:29.0 326:937.0 327:185.0 328:190.0 329:48.0	1123	C00245	XOAAWQZATWQOTB-UHFFFAOYSA-N
tagatose	629499	307	124110	85:133.0 86:55.0 87:181.0 88:142.0 89:1043.0 90:163.0 91:49.0 93:67.0 94:44.0 95:37.0 97:94.0 99:85.0 100:189.0 101:225.0 102:181.0 103:8537.0 104:667.0 105:333.0 110:48.0 111:51.0 113:101.0 114:171.0 115:84.0 116:83.0 117:859.0 118:198.0 119:156.0 121:53.0 122:25.0 124:29.0 125:33.0 126:180.0 127:241.0 128:109.0 129:613.0 130:159.0 131:239.0 133:1163.0 134:285.0 135:74.0 138:28.0 139:22.0 142:70.0 143:135.0 144:57.0 146:28.0 147:2507.0 148:712.0 149:454.0 150:25.0 151:28.0 152:32.0 158:66.0 159:43.0 160:101.0 162:29.0 163:48.0 164:21.0 165:19.0 168:29.0 169:33.0 172:131.0 173:144.0 174:43.0 175:92.0 177:42.0 181:34.0 182:20.0 183:19.0 187:22.0 189:650.0 190:136.0 191:182.0 192:46.0 193:38.0 194:38.0 195:39.0 196:39.0 197:53.0 198:46.0 199:61.0 200:32.0 201:54.0 202:57.0 203:21.0 204:138.0 205:313.0 206:47.0 208:46.0 210:55.0 211:31.0 212:42.0 213:21.0 214:52.0 215:25.0 216:52.0 217:3081.0 218:560.0 219:228.0 220:45.0 221:81.0 222:26.0 223:58.0 224:52.0 225:28.0 227:26.0 229:26.0 230:56.0 232:28.0 233:45.0 234:29.0 236:43.0 237:37.0 239:20.0 241:27.0 244:113.0 246:30.0 247:40.0 248:25.0 249:44.0 250:67.0 252:31.0 254:39.0 255:30.0 256:36.0 259:13.0 261:25.0 262:28.0 263:35.0 265:63.0 272:20.0 275:28.0 276:56.0 277:203.0 278:132.0 280:35.0 281:29.0 282:56.0 284:46.0 285:14.0 290:36.0 291:41.0 293:20.0 294:36.0 295:19.0 296:43.0 299:20.0 300:15.0 301:17.0 306:16.0 307:634.0 308:245.0 309:132.0 310:54.0 313:32.0 314:63.0 315:27.0 316:46.0 318:19.0 319:26.0 320:45.0 321:16.0 322:23.0 323:33.0 325:39.0 326:44.0 327:44.0 328:48.0 331:16.0 332:26.0 333:29.0 335:52.0 336:25.0 337:23.0 338:32.0 340:43.0 342:31.0 344:28.0 346:13.0 348:24.0 349:31.0 351:20.0 353:43.0 355:32.0 359:27.0 360:41.0 361:22.0 362:26.0 364:113.0 365:31.0 366:46.0 367:33.0 371:47.0 373:37.0 375:18.0 379:21.0 381:21.0 382:16.0 383:32.0 384:41.0 385:39.0 386:25.0 387:28.0 389:17.0 391:15.0 395:31.0 401:42.0 402:23.0 404:22.0 407:16.0 408:16.0 410:28.0 413:29.0 416:27.0 421:13.0 422:15.0 423:19.0 424:19.0 427:22.0 434:46.0 435:15.0 437:23.0 439:17.0 442:29.0 445:33.0 447:21.0 449:17.0 450:27.0 451:41.0 455:31.0 457:36.0 460:49.0 462:38.0 463:32.0 465:42.0 471:17.0 475:30.0 477:25.0 479:28.0 480:33.0 483:35.0 484:21.0 485:47.0 489:21.0 492:29.0 493:31.0 494:56.0 495:24.0 496:13.0 497:27.0 499:28.0 500:41.0	439312	C00795	LKDRXBCSQODPBY-OEXCPVAWSA-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
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
sinapinic acid	788416	338	3181	85:149.0 86:82.0 88:11.0 89:1714.0 90:180.0 91:795.0 92:279.0 95:109.0 96:25.0 97:76.0 98:125.0 99:254.0 100:79.0 102:188.0 103:397.0 104:203.0 105:264.0 106:126.0 108:57.0 109:148.0 111:161.0 113:90.0 114:48.0 115:608.0 116:321.0 117:1024.0 118:36.0 119:866.0 120:415.0 121:184.0 122:33.0 124:61.0 128:148.0 130:314.0 131:511.0 132:760.0 133:614.0 134:157.0 135:828.0 136:157.0 137:119.0 138:20.0 139:6.0 140:3.0 142:2.0 143:112.0 144:118.0 145:258.0 146:45.0 149:160.0 150:64.0 151:168.0 152:2.0 153:54.0 154:240.0 155:27.0 157:98.0 158:3.0 159:84.0 160:267.0 161:712.0 162:525.0 163:526.0 164:71.0 165:60.0 166:83.0 167:81.0 169:596.0 170:73.0 172:6.0 173:184.0 174:134.0 175:1136.0 176:437.0 177:1234.0 178:375.0 179:245.0 180:40.0 181:33.0 183:4.0 184:43.0 185:6.0 186:21.0 187:103.0 188:99.0 189:195.0 190:528.0 191:651.0 192:201.0 193:168.0 194:67.0 195:39.0 196:63.0 197:37.0 199:41.0 201:117.0 202:43.0 203:428.0 204:452.0 205:807.0 206:716.0 207:204.0 208:121.0 209:725.0 210:131.0 211:15.0 212:26.0 215:28.0 216:7.0 217:61.0 218:830.0 219:834.0 220:815.0 221:443.0 222:502.0 223:77.0 224:74.0 225:22.0 227:11.0 231:61.0 232:110.0 233:271.0 234:368.0 235:242.0 236:137.0 237:15.0 239:90.0 240:24.0 242:11.0 244:19.0 247:228.0 248:359.0 249:1730.0 250:372.0 251:197.0 252:71.0 256:8.0 258:3.0 261:13.0 262:52.0 263:253.0 264:274.0 265:53.0 266:99.0 267:18.0 273:3.0 277:65.0 278:72.0 279:1560.0 280:420.0 281:162.0 282:13.0 284:24.0 291:44.0 292:2.0 293:135.0 294:114.0 295:38.0 296:3.0 304:2.0 305:11.0 307:40.0 308:11.0 309:202.0 310:117.0 311:48.0 312:31.0 313:15.0 314:18.0 317:12.0 323:2075.0 324:791.0 325:234.0 326:25.0 327:77.0 330:74.0 332:1.0 333:2.0 335:25.0 337:94.0 338:5122.0 339:1843.0 340:798.0 341:41.0 342:10.0 345:17.0 346:3.0 347:39.0 349:11.0 352:15.0 353:2353.0 354:800.0 355:288.0 356:69.0 357:29.0 360:15.0 361:22.0 362:10.0 367:101.0 368:3422.0 369:958.0 370:419.0 371:33.0 372:53.0 373:4.0 375:15.0 390:6.0 394:32.0 400:37.0 405:22.0 422:47.0 439:13.0 459:26.0 468:6.0 480:16.0 487:2.0 494:6.0	80642	C20448	PCSKKIUURRTAEM-UHFFFAOYSA-N
shikimic acid	611100	204	286	85:149.0 87:51.0 89:152.0 90:30.0 91:290.0 92:189.0 93:498.0 94:99.0 95:323.0 96:150.0 97:191.0 98:58.0 99:248.0 100:45.0 101:676.0 103:796.0 104:122.0 105:435.0 107:157.0 108:97.0 109:114.0 111:293.0 112:57.0 113:62.0 114:60.0 115:150.0 116:435.0 117:504.0 118:76.0 119:240.0 121:261.0 122:62.0 123:242.0 125:205.0 126:81.0 128:58.0 131:777.0 132:71.0 133:2652.0 134:351.0 135:280.0 137:3.0 138:27.0 139:53.0 141:337.0 143:44.0 145:48.0 147:8875.0 148:1647.0 149:602.0 150:80.0 151:285.0 152:59.0 153:181.0 155:91.0 156:46.0 157:116.0 158:43.0 159:33.0 160:9.0 161:39.0 162:32.0 163:116.0 165:215.0 166:127.0 167:599.0 168:106.0 169:196.0 171:62.0 172:26.0 173:54.0 175:61.0 176:31.0 177:163.0 178:60.0 179:111.0 180:223.0 181:366.0 182:162.0 183:142.0 184:73.0 186:26.0 187:56.0 188:14.0 189:1393.0 190:353.0 191:657.0 192:158.0 193:561.0 194:120.0 195:371.0 196:78.0 197:95.0 199:52.0 200:56.0 204:20604.0 205:3409.0 206:1363.0 207:196.0 208:27.0 209:125.0 210:59.0 211:53.0 212:47.0 213:51.0 215:124.0 217:149.0 218:42.0 219:28.0 220:23.0 221:162.0 222:35.0 223:167.0 224:85.0 225:38.0 226:40.0 227:71.0 229:99.0 230:56.0 232:85.0 233:38.0 237:43.0 238:16.0 239:162.0 240:71.0 241:129.0 242:44.0 243:201.0 244:85.0 245:41.0 246:36.0 248:17.0 249:33.0 250:52.0 252:28.0 253:109.0 254:579.0 255:795.0 256:284.0 257:155.0 258:109.0 262:12.0 263:19.0 265:72.0 267:229.0 268:23.0 269:104.0 270:32.0 272:15.0 275:20.0 282:267.0 283:96.0 284:22.0 289:22.0 291:13.0 292:19.0 298:15.0 299:19.0 305:86.0 308:32.0 311:24.0 312:51.0 316:31.0 329:60.0 330:51.0 331:125.0 332:60.0 340:27.0 341:50.0 343:58.0 345:14.0 346:10.0 347:37.0 348:32.0 351:22.0 354:19.0 355:35.0 356:128.0 357:362.0 358:136.0 359:57.0 360:40.0 364:33.0 367:38.0 368:17.0 371:10.0 372:281.0 373:92.0 378:26.0 381:14.0 383:16.0 385:25.0 387:24.0 389:37.0 391:28.0 393:37.0 395:36.0 398:28.0 407:42.0 408:17.0 410:25.0 414:12.0 415:21.0 417:30.0 429:38.0 432:29.0 440:39.0 447:51.0 448:61.0 455:24.0 460:14.0 461:45.0 462:15.0 463:59.0 466:23.0 484:22.0 486:34.0 491:36.0 495:17.0 500:20.0	8742	C00493	JXOHGGNKMLTUBP-HSUXUTPPSA-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
ribonic acid	597646	292	84543	86:34.0 87:189.0 88:350.0 89:1206.0 93:89.0 97:163.0 99:271.0 101:1055.0 102:1149.0 103:14449.0 104:1343.0 105:510.0 111:142.0 113:391.0 114:65.0 115:244.0 116:292.0 117:4183.0 118:357.0 119:78.0 125:85.0 129:1808.0 130:1437.0 131:1358.0 132:316.0 133:4108.0 134:646.0 135:379.0 141:281.0 142:49.0 143:1809.0 144:219.0 145:92.0 147:15767.0 148:2552.0 149:1820.0 150:145.0 151:61.0 157:484.0 159:32.0 161:10.0 163:23.0 169:25.0 170:30.0 173:26.0 175:356.0 176:76.0 177:116.0 178:27.0 185:120.0 187:38.0 189:2428.0 190:352.0 191:906.0 192:80.0 193:89.0 194:28.0 198:15.0 201:107.0 203:52.0 204:1478.0 205:1536.0 206:430.0 207:527.0 208:79.0 209:67.0 213:47.0 214:37.0 215:139.0 216:37.0 217:6180.0 218:1237.0 219:846.0 220:195.0 221:756.0 222:185.0 223:103.0 224:26.0 229:102.0 230:37.0 231:118.0 232:57.0 233:49.0 245:11.0 246:35.0 252:17.0 257:359.0 258:107.0 259:19.0 262:13.0 263:31.0 266:90.0 267:31.0 276:8.0 277:441.0 278:178.0 279:107.0 280:13.0 289:32.0 290:12.0 291:188.0 292:4938.0 293:1422.0 294:700.0 295:175.0 296:14.0 303:73.0 305:792.0 306:277.0 307:714.0 308:242.0 309:84.0 317:13.0 319:63.0 320:41.0 331:186.0 332:87.0 333:1015.0 334:203.0 335:172.0 348:36.0 349:17.0 379:32.0 380:6.0 393:47.0 394:7.0 421:17.0 422:28.0 424:39.0 470:24.0	5460677	C01685	QXKAIJAYHKCRRA-BXXZVTAOSA-N
ribitol	575497	217	7362	85:248.0 86:43.0 87:65.0 88:62.0 89:897.0 90:98.0 92:20.0 95:22.0 99:113.0 100:224.0 101:774.0 102:28.0 103:6316.0 104:624.0 105:415.0 107:35.0 109:433.0 110:374.0 111:71.0 112:1.0 113:273.0 114:80.0 115:19.0 116:274.0 117:7478.0 118:701.0 119:297.0 126:2.0 128:44.0 129:3713.0 130:874.0 131:1633.0 132:149.0 133:1838.0 134:180.0 135:129.0 136:1.0 140:1.0 142:152.0 143:478.0 145:98.0 146:11.0 147:7935.0 148:1218.0 149:625.0 154:14.0 155:280.0 156:23.0 157:910.0 158:67.0 159:46.0 160:682.0 161:214.0 163:96.0 168:28.0 170:214.0 171:249.0 172:78.0 175:33.0 177:60.0 184:254.0 186:170.0 187:30.0 188:1.0 189:1390.0 190:239.0 191:807.0 192:173.0 199:50.0 201:192.0 203:352.0 204:1100.0 205:2227.0 206:389.0 207:148.0 211:6.0 216:1.0 217:5564.0 218:1297.0 219:501.0 220:120.0 221:136.0 223:16.0 224:117.0 228:1.0 229:104.0 230:12.0 231:45.0 233:16.0 234:26.0 239:7.0 243:251.0 244:59.0 245:4.0 246:1.0 251:165.0 277:387.0 278:34.0 279:2.0 297:7.0 299:30.0 302:17.0 305:61.0 307:471.0 308:88.0 309:19.0 317:81.0 319:760.0 320:194.0 321:144.0 322:1.0 332:138.0 349:39.0	827	C00474	HEBKCHPVOIAQTA-ZXFHETKHSA-N
resorcinol	411619	239	34114	85:333.0 86:304.0 87:306.0 88:41.0 89:149.0 90:114.0 91:795.0 92:125.0 93:207.0 94:19.0 95:128.0 97:399.0 98:146.0 99:571.0 100:665.0 101:402.0 102:317.0 103:1109.0 104:297.0 105:433.0 106:142.0 107:686.0 109:102.0 110:351.0 111:19.0 112:693.0 113:306.0 114:257.0 115:578.0 116:109.0 117:2990.0 118:465.0 119:338.0 120:17.0 121:77.0 122:132.0 123:24.0 125:32.0 126:243.0 127:122.0 128:20.0 129:1026.0 130:541.0 131:655.0 132:715.0 133:1297.0 134:724.0 135:284.0 136:39.0 137:30.0 138:61.0 139:22.0 140:476.0 141:19.0 142:38.0 143:281.0 144:286.0 145:165.0 146:209.0 147:1431.0 148:129.0 149:15.0 150:101.0 151:45.0 152:40.0 153:66.0 155:36.0 157:249.0 158:137.0 159:129.0 160:42.0 163:20.0 165:50.0 166:84.0 167:98.0 168:48.0 171:201.0 172:159.0 173:360.0 174:284.0 175:45.0 179:3.0 180:14.0 181:58.0 183:76.0 184:304.0 186:130.0 187:28.0 188:116.0 189:165.0 190:144.0 191:97.0 192:47.0 193:35.0 194:4.0 195:56.0 196:41.0 197:68.0 199:19.0 203:67.0 204:202.0 205:81.0 206:37.0 209:14.0 211:40.0 212:24.0 215:40.0 219:287.0 220:128.0 221:1172.0 222:266.0 223:245.0 225:9.0 227:40.0 228:3.0 229:15.0 231:216.0 232:11.0 233:71.0 237:10.0 238:16.0 239:2190.0 240:1138.0 241:389.0 242:50.0 243:8.0 245:607.0 246:204.0 247:150.0 248:37.0 254:1303.0 255:362.0 256:160.0 257:105.0 258:4.0 260:21.0 263:1403.0 264:259.0 265:133.0 266:16.0 267:38.0 292:26.0 294:21.0 299:76.0 301:4.0 304:13.0 328:17.0 337:24.0 339:10.0 341:2.0 343:5.0 366:7.0 372:3.0 374:13.0 376:11.0 422:9.0 424:9.0 433:1.0 450:25.0 466:25.0 474:6.0 476:2.0 482:7.0 485:2.0 489:17.0	5054	C01751	GHMLBKRAJCXXBS-UHFFFAOYSA-N
quinic acid	634900	345	4523	87:107.0 91:114.0 92:3.0 93:26.0 99:91.0 100:4.0 106:51.0 108:3.0 112:77.0 115:536.0 119:77.0 120:17.0 121:29.0 123:21.0 124:12.0 125:18.0 126:140.0 127:330.0 130:94.0 131:533.0 132:2.0 133:745.0 134:431.0 136:13.0 137:5.0 138:6.0 139:136.0 141:559.0 143:468.0 147:4537.0 148:790.0 149:692.0 150:49.0 151:189.0 154:24.0 157:65.0 158:6.0 161:36.0 165:9.0 167:239.0 168:114.0 169:34.0 176:73.0 181:98.0 183:277.0 185:90.0 186:82.0 187:46.0 189:19.0 191:109.0 192:194.0 193:148.0 194:90.0 195:94.0 196:19.0 197:14.0 198:23.0 199:91.0 200:29.0 204:670.0 205:263.0 208:5.0 210:18.0 212:13.0 213:17.0 214:9.0 215:89.0 216:98.0 221:115.0 222:22.0 223:19.0 224:9.0 225:10.0 227:16.0 228:10.0 236:1.0 237:15.0 238:1.0 239:582.0 240:112.0 241:88.0 242:45.0 243:272.0 244:220.0 250:7.0 254:22.0 255:2804.0 256:684.0 257:526.0 258:18.0 260:23.0 262:36.0 263:2.0 264:15.0 265:22.0 266:10.0 267:62.0 270:12.0 275:9.0 276:20.0 278:2.0 279:24.0 283:128.0 284:18.0 287:26.0 288:13.0 290:9.0 294:12.0 302:72.0 305:58.0 309:23.0 313:147.0 316:6.0 318:12.0 320:49.0 322:19.0 329:45.0 331:15.0 332:15.0 333:87.0 334:283.0 335:35.0 336:6.0 337:24.0 338:4.0 344:108.0 345:3653.0 346:1453.0 347:668.0 348:56.0 351:6.0 357:9.0 359:37.0 361:11.0 365:10.0 371:1.0 372:134.0 373:63.0 374:28.0 377:1.0 383:8.0 395:8.0 407:1.0 417:4.0 418:6.0 419:187.0 420:103.0 435:130.0 436:1.0 437:23.0 438:4.0 439:13.0 447:19.0 454:8.0 470:4.0 476:13.0 496:1.0	6508	C00296	AAWZDTNXLSGCEK-LNVDRNJUSA-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
pyrogallol	495011	239	26714	85:498.0 86:16526.0 87:2107.0 88:2473.0 89:795.0 90:285.0 91:2432.0 92:200.0 93:3235.0 95:1451.0 99:58.0 100:9299.0 101:2275.0 102:1668.0 103:3305.0 104:586.0 105:2226.0 106:279.0 107:2233.0 108:434.0 109:189.0 110:2555.0 112:1324.0 113:612.0 114:3010.0 115:213.0 116:331.0 117:387.0 118:197.0 119:2925.0 120:996.0 121:1804.0 123:1089.0 124:616.0 125:1137.0 126:4149.0 127:263.0 128:1518.0 129:2729.0 130:5534.0 131:1015.0 132:285.0 133:5970.0 134:1210.0 135:481.0 136:61.0 137:758.0 138:320.0 139:7.0 140:179.0 141:130.0 143:458.0 144:367.0 146:5921.0 147:494.0 149:631.0 151:467.0 152:201.0 153:200.0 154:223.0 155:225.0 156:2023.0 157:98.0 158:944.0 160:934.0 161:231.0 162:198.0 163:224.0 164:608.0 166:14.0 167:129.0 168:73.0 170:1343.0 171:249.0 172:4507.0 173:398.0 174:15856.0 175:2925.0 176:1072.0 177:323.0 178:45.0 179:1229.0 181:361.0 182:673.0 183:324.0 184:55.0 185:102.0 188:142.0 189:179.0 190:14.0 193:382.0 195:510.0 196:426.0 197:225.0 199:291.0 200:225.0 202:131.0 203:50.0 204:36.0 208:64.0 209:154.0 211:3817.0 212:1086.0 213:1221.0 214:176.0 215:217.0 217:580.0 218:180.0 219:544.0 220:167.0 221:239.0 222:62.0 223:31.0 224:202.0 225:4.0 227:106.0 229:4330.0 230:1020.0 231:518.0 232:233.0 233:1.0 238:58.0 239:20387.0 240:5176.0 241:2170.0 242:262.0 244:201.0 246:76.0 248:63.0 249:48.0 253:139.0 254:625.0 255:415.0 256:132.0 257:263.0 258:14.0 263:422.0 267:142.0 268:4.0 269:17.0 270:79.0 271:2170.0 272:545.0 273:272.0 274:238.0 275:73.0 277:11.0 278:52.0 280:13.0 281:8.0 282:1.0 285:378.0 286:307.0 287:190.0 290:47.0 291:61.0 293:154.0 296:35.0 297:5.0 298:30.0 300:24.0 301:15.0 304:1.0 309:40.0 310:23.0 313:11.0 315:72.0 316:162.0 317:47.0 318:35.0 319:61.0 320:58.0 321:51.0 323:16.0 327:752.0 328:388.0 329:122.0 331:17.0 332:6.0 334:22.0 337:3.0 338:63.0 339:10.0 340:68.0 341:86.0 342:4279.0 343:1246.0 344:663.0 345:85.0 356:15.0 361:7.0 362:17.0 363:56.0 364:2.0 365:42.0 366:20.0 367:26.0 377:28.0 378:2.0 379:15.0 380:32.0 381:9.0 385:35.0 394:5.0 401:54.0 402:3.0 403:8.0 404:8.0 408:7.0 409:10.0 410:8.0 411:11.0 413:20.0 415:26.0 417:8.0 423:4.0 425:6.0 427:6.0 437:15.0 438:9.0 445:1.0 454:1.0 466:6.0 469:3.0 480:1.0 481:8.0 483:2.0 487:28.0 489:21.0 490:2.0 493:3.0 494:3.0 496:10.0 497:3.0 500:2.0	1057	C01108	WQGWDDDVZFFDIG-UHFFFAOYSA-N
putrescine	588119	174	21703	85:624.0 86:17614.0 87:1954.0 88:701.0 95:37.0 96:1.0 97:93.0 98:646.0 99:2310.0 100:8640.0 101:1171.0 102:973.0 103:9.0 110:382.0 111:26.0 112:811.0 113:463.0 114:1772.0 115:664.0 116:1599.0 117:894.0 118:197.0 124:16.0 125:39.0 126:2092.0 127:226.0 128:1088.0 129:243.0 130:4521.0 131:1582.0 132:862.0 140:655.0 141:77.0 142:1872.0 143:265.0 144:500.0 145:66.0 146:2422.0 153:32.0 156:175.0 158:658.0 159:41.0 160:306.0 161:249.0 162:38.0 167:11.0 170:321.0 171:88.0 172:4206.0 173:1002.0 174:64169.0 175:12035.0 176:5347.0 177:502.0 178:41.0 184:47.0 185:2.0 186:296.0 187:692.0 188:367.0 189:59.0 197:135.0 198:99.0 199:162.0 200:3458.0 201:589.0 202:310.0 211:2.0 212:60.0 213:29.0 214:4453.0 215:873.0 216:342.0 228:51.0 229:24.0 242:2.0 361:457.0 362:101.0 363:68.0 376:189.0 377:35.0	1045	C00138	KIDHWZJUCRJVML-UHFFFAOYSA-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
propane-1,3-diol NIST	214380	177	282	85:801.0 86:145.0 87:673.0 99:342.0 100:269.0 101:1134.0 102:390.0 103:1442.0 104:191.0 105:263.0 113:55.0 115:7165.0 116:474.0 119:330.0 129:59.0 130:5199.0 131:1969.0 133:1784.0 135:367.0 145:32.0 147:17505.0 148:2962.0 149:1307.0 150:157.0 151:34.0 163:52.0 164:30.0 176:36.0 177:1417.0 178:147.0 179:81.0 180:21.0 183:38.0 186:23.0 192:22.0 201:32.0 203:21.0 205:278.0 213:45.0 227:17.0 231:24.0 235:29.0 241:30.0 251:33.0 269:24.0 279:50.0 286:13.0 353:13.0 356:13.0 371:32.0 374:26.0 379:17.0 391:22.0 396:18.0 405:19.0 406:20.0 417:18.0 419:22.0 435:15.0 436:24.0 446:13.0 500:20.0	10442	C02457	YPFDHNVEDLHUCE-UHFFFAOYSA-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
piperidone	275603	156	34023	85:313.0 86:2133.0 87:100.0 89:10.0 91:1.0 92:54.0 93:54.0 94:68.0 95:129.0 97:4.0 98:339.0 99:78.0 100:2441.0 101:229.0 102:141.0 103:160.0 104:41.0 105:172.0 106:216.0 107:648.0 109:93.0 110:545.0 111:5.0 112:96.0 113:22.0 114:137.0 115:193.0 116:188.0 117:101.0 118:56.0 119:47.0 122:30.0 126:693.0 127:556.0 128:915.0 129:179.0 130:428.0 131:73.0 133:135.0 134:199.0 135:185.0 136:25.0 137:5.0 138:1.0 140:253.0 141:40.0 142:11.0 143:136.0 145:29.0 146:25.0 147:758.0 148:20.0 150:51.0 151:21.0 152:587.0 153:6.0 154:1697.0 155:182.0 156:13568.0 157:1607.0 158:496.0 159:31.0 160:8.0 161:11.0 162:17.0 163:22.0 166:16.0 167:127.0 168:38.0 170:5317.0 171:3804.0 172:641.0 173:167.0 176:1.0 177:22.0 179:6.0 182:6.0 184:368.0 185:3.0 186:7.0 190:5.0 191:16.0 192:8.0 199:69.0 203:11.0 205:34.0 206:6.0 210:1.0 212:11.0 217:23.0 218:63.0 219:11.0 220:10.0 231:7.0 234:13.0 235:36.0 241:30.0 248:6.0 249:6.0 252:1.0 253:1.0 257:2.0 273:15.0 275:12.0 278:9.0 283:2.0 288:10.0 290:40.0 293:8.0 294:1.0 300:1.0 304:10.0 317:24.0 319:3.0 323:10.0 328:12.0 338:20.0 342:5.0 347:14.0 366:2.0 367:3.0 368:8.0 378:18.0 380:21.0 383:3.0 394:24.0 402:13.0 415:9.0 421:14.0 423:9.0 434:10.0 447:7.0 464:20.0 470:9.0 471:40.0 473:3.0 475:5.0 479:7.0 485:20.0 488:3.0 496:5.0 498:10.0 500:18.0	12665		XUWHAWMETYGRKB-UHFFFAOYSA-N
pipecolinic acid	404121	156	2448	85:187.0 88:116.0 99:41.0 100:66.0 101:16.0 103:96.0 109:24.0 110:3.0 113:34.0 114:48.0 116:62.0 117:22.0 126:6.0 127:56.0 128:38.0 130:33.0 134:136.0 147:48.0 151:152.0 152:36.0 156:4170.0 157:475.0 158:163.0 168:30.0 171:57.0 181:23.0 184:125.0 186:10.0 193:50.0 216:8.0 227:24.0 230:88.0 231:22.0 299:135.0 300:78.0 304:20.0 318:8.0 363:26.0 391:1.0 400:3.0 407:6.0 410:5.0 435:5.0 467:3.0 487:21.0 499:1.0 500:1.0	6931662		HXEACLLIILLPRG-RXMQYKEDSA-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
phytosphingosine	910976	204	171211	87:397.0 88:730.0 89:874.0 91:987.0 93:161.0 95:1050.0 97:1193.0 99:275.0 100:3999.0 101:1245.0 102:1696.0 103:3879.0 105:282.0 111:438.0 112:150.0 113:235.0 114:896.0 115:1398.0 116:3696.0 117:1599.0 118:356.0 119:207.0 125:134.0 128:638.0 129:3267.0 130:924.0 131:861.0 132:1790.0 133:1790.0 134:209.0 141:40.0 143:599.0 145:207.0 147:6661.0 148:959.0 149:421.0 154:115.0 159:114.0 165:157.0 171:57.0 174:173.0 175:153.0 177:589.0 183:51.0 188:1986.0 189:667.0 190:272.0 192:214.0 202:152.0 203:1157.0 204:44348.0 205:7918.0 206:3298.0 207:933.0 208:243.0 214:67.0 220:108.0 242:121.0 243:57.0 251:102.0 276:32.0 278:412.0 279:127.0 281:183.0 292:33.0 296:43.0 298:17.0 299:955.0 300:169.0 302:44.0 303:51.0 310:49.0 311:51.0 314:32.0 322:48.0 331:40.0 332:63.0 337:73.0 367:39.0 387:51.0 411:48.0 412:669.0 413:281.0 414:137.0 425:53.0 448:52.0 450:50.0 457:15.0 465:31.0 469:54.0 472:101.0 492:62.0	122121	C12144	AERBNCYCJBRYDG-KSZLIROESA-N
p-hydroxylphenyllactic acid	654036	308	131590	85:2215.0 86:1344.0 87:2899.0 88:519.0 89:13136.0 90:2723.0 93:1102.0 94:158.0 95:1201.0 96:579.0 97:851.0 98:588.0 99:2702.0 101:4568.0 102:3343.0 103:11556.0 104:2403.0 105:4745.0 106:1128.0 107:1523.0 111:585.0 113:567.0 115:4542.0 116:3517.0 117:5703.0 119:16411.0 120:1714.0 121:1683.0 122:355.0 123:440.0 124:169.0 125:376.0 127:228.0 129:2603.0 130:2580.0 131:12108.0 132:3257.0 133:19695.0 134:2799.0 135:6217.0 136:885.0 137:1458.0 138:55.0 139:917.0 140:260.0 141:1638.0 143:1658.0 144:678.0 145:2175.0 146:4261.0 147:54976.0 148:14632.0 149:15778.0 150:2588.0 151:2627.0 152:500.0 153:245.0 156:671.0 157:3191.0 159:1733.0 161:2570.0 162:961.0 163:6403.0 164:1809.0 165:1334.0 166:649.0 167:416.0 172:739.0 175:2101.0 176:791.0 177:4768.0 178:1278.0 179:180002.0 180:29248.0 181:8670.0 182:687.0 185:289.0 187:1125.0 188:2185.0 190:641.0 192:1536.0 193:5584.0 194:823.0 195:596.0 196:303.0 197:309.0 203:1042.0 205:7627.0 206:983.0 207:2172.0 208:414.0 209:1335.0 210:259.0 211:141.0 213:104.0 219:2799.0 220:827.0 222:151.0 223:1595.0 224:463.0 225:444.0 231:637.0 233:497.0 235:425.0 236:175.0 237:273.0 238:145.0 239:397.0 249:1828.0 250:598.0 251:1170.0 252:450.0 253:1368.0 254:198.0 263:124.0 264:191.0 265:1535.0 266:532.0 267:1035.0 268:172.0 270:321.0 273:245.0 278:128.0 279:298.0 280:932.0 281:4183.0 282:1255.0 283:816.0 284:184.0 292:2692.0 293:8819.0 294:3872.0 295:1298.0 296:488.0 297:2406.0 298:999.0 299:438.0 300:205.0 301:143.0 303:160.0 304:185.0 307:340.0 308:22663.0 309:7507.0 310:2848.0 311:637.0 312:1483.0 313:740.0 314:318.0 321:168.0 322:46.0 324:66.0 325:105.0 327:1913.0 328:697.0 329:480.0 337:14.0 339:126.0 340:180.0 342:836.0 343:283.0 344:200.0 354:170.0 355:2842.0 356:1775.0 363:77.0 364:109.0 369:218.0 371:24.0 383:870.0 384:477.0 385:140.0 386:53.0 395:6.0 398:299.0 399:162.0 400:66.0 421:29.0 422:153.0 423:1453.0 424:755.0 425:307.0 426:97.0 438:36.0 439:8.0 465:17.0 480:10.0 481:14.0	9378	C03672	JVGVDSSUAVXRDY-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
phenylethylamine	513300	174	16890	86:5896.0 87:600.0 88:548.0 90:188.0 91:2636.0 92:206.0 93:1.0 97:1.0 98:48.0 99:129.0 100:2765.0 101:192.0 102:109.0 103:2633.0 104:279.0 107:378.0 108:74.0 110:55.0 113:65.0 114:106.0 116:481.0 121:196.0 122:31.0 124:2.0 127:165.0 128:135.0 129:158.0 130:745.0 134:29.0 135:9.0 139:10.0 143:120.0 144:297.0 146:47.0 155:163.0 158:53.0 160:164.0 161:9.0 162:213.0 172:80.0 174:6708.0 175:987.0 176:1114.0 177:52.0 179:71.0 184:188.0 185:4.0 186:303.0 188:70.0 189:45.0 204:34.0 205:3.0 215:19.0 216:3.0 219:438.0 220:31.0 243:18.0 250:327.0 251:134.0 271:73.0 272:56.0 288:1.0 289:22.0 299:23.0 300:6.0 404:2.0 467:17.0	1001	C05332	BHHGXPLMPWCGHP-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
phenylacetic acid	368081	164	1733	85:15.0 86:1825.0 87:567.0 88:240.0 89:6578.0 90:5347.0 91:20552.0 92:1827.0 93:126.0 94:19.0 95:266.0 97:74.0 100:1526.0 101:518.0 102:229.0 103:171.0 105:671.0 106:137.0 108:56.0 112:135.0 116:127.0 117:4352.0 118:2311.0 119:769.0 120:88.0 121:1111.0 122:24.0 123:38.0 124:38.0 130:280.0 131:53.0 132:343.0 133:940.0 135:497.0 136:21.0 137:6176.0 138:606.0 139:203.0 140:14.0 144:86.0 146:76.0 148:623.0 149:1102.0 150:506.0 151:25.0 152:34.0 156:43.0 157:2.0 158:34.0 159:26.0 160:168.0 161:94.0 162:105.0 164:16859.0 165:5950.0 166:1200.0 167:158.0 168:38.0 175:2817.0 176:1132.0 177:373.0 178:27.0 186:4.0 187:14.0 190:30.0 192:62.0 193:12034.0 194:2080.0 195:483.0 204:31.0 206:39.0 208:821.0 209:171.0 216:2.0 225:69.0 248:6.0 249:424.0 250:524.0 251:86.0 257:1.0 258:1.0 260:19.0 276:129.0 279:12.0 282:16.0 285:8.0 296:1.0 300:178.0 301:93.0 306:7.0 314:101.0 316:59.0 326:18.0 327:2.0 328:1.0 334:41.0 349:12.0 352:26.0 355:26.0 365:3.0 376:1.0 394:9.0 396:1.0 407:9.0 416:1.0 427:9.0 453:21.0 454:1.0 455:1.0 464:22.0 479:1.0 480:11.0	999	C07086	WLJVXDMOQOGPHL-UHFFFAOYSA-N
phenol	218927	151	31889	91:2045.0 92:161.0 93:334.0 94:209.0 95:2491.0 96:415.0 97:231.0 105:135.0 106:56.0 110:100.0 111:75.0 112:21.0 120:80.0 121:643.0 122:37.0 123:637.0 124:89.0 125:41.0 131:307.0 132:52.0 134:140.0 135:1287.0 136:193.0 137:125.0 145:37.0 149:73.0 150:28.0 151:15374.0 152:2150.0 153:646.0 154:68.0 166:3125.0 167:465.0 168:102.0 170:10.0 174:109.0 189:40.0 246:20.0 287:37.0 300:22.0 317:16.0 324:18.0 341:9.0 421:39.0 424:20.0 427:19.0 448:25.0 461:37.0 473:18.0 477:29.0 478:16.0 492:15.0	996	C00146	ISWSIDIOOBJBQZ-UHFFFAOYSA-N
pentitol	563801	307	3469	88:123.0 89:928.0 90:108.0 98:69.0 99:137.0 100:7.0 101:8.0 102:154.0 103:5399.0 104:501.0 105:177.0 111:32.0 113:1.0 115:213.0 116:137.0 117:1282.0 118:98.0 119:45.0 120:2.0 123:3.0 127:233.0 130:1217.0 131:731.0 132:207.0 133:669.0 134:177.0 135:78.0 136:8.0 141:13.0 142:18.0 143:369.0 146:76.0 147:4380.0 148:590.0 149:104.0 150:28.0 151:35.0 157:1254.0 158:93.0 159:28.0 161:15.0 163:15.0 168:39.0 169:17.0 175:35.0 176:5.0 177:11.0 178:1.0 182:6.0 184:28.0 185:55.0 188:43.0 189:637.0 190:39.0 191:432.0 192:60.0 201:5.0 202:18.0 203:403.0 204:529.0 205:1046.0 206:264.0 207:19.0 213:8.0 215:117.0 217:3906.0 218:769.0 219:387.0 220:34.0 221:107.0 225:9.0 227:13.0 229:373.0 230:53.0 231:88.0 233:33.0 242:9.0 243:239.0 244:50.0 247:35.0 248:28.0 250:3.0 261:59.0 263:2.0 274:21.0 277:312.0 278:52.0 279:49.0 280:14.0 291:77.0 301:1.0 302:12.0 303:13.0 304:18.0 305:77.0 306:12.0 307:1367.0 308:404.0 309:137.0 310:30.0 311:17.0 317:109.0 318:6.0 319:1308.0 320:421.0 321:114.0 322:22.0 330:7.0 333:15.0 338:28.0 345:8.0 346:13.0 347:15.0 348:38.0 349:1.0 351:12.0 359:8.0 362:3.0 368:23.0 370:7.0 372:1.0 378:24.0 381:4.0 386:18.0 388:5.0 390:9.0 393:23.0 395:17.0 397:8.0 402:11.0 410:4.0 419:18.0 422:22.0 428:18.0 433:15.0 437:1.0 448:14.0 454:12.0 456:8.0 458:1.0 465:11.0 469:8.0 474:5.0 480:24.0 486:11.0 495:29.0 497:21.0	827	D00061	HEBKCHPVOIAQTA-UHFFFAOYSA-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
parabanic acid NIST	464991	100	4944	86:184.0 100:2598.0 101:191.0 102:43.0 107:53.0 110:113.0 132:10.0 180:10.0 184:81.0 185:1.0 215:53.0 216:3.0 243:231.0 258:5.0 312:3.0 349:7.0 360:7.0 402:7.0 409:10.0 429:9.0 433:1.0 447:3.0 480:21.0 483:7.0 496:10.0	67126	C00802	ZFLIKDUSUDBGCD-UHFFFAOYSA-N
pantothenic acid	690887	291	31356	86:142.0 87:115.0 88:61.0 89:123.0 91:147.0 93:29.0 97:25.0 98:459.0 100:211.0 101:202.0 102:407.0 103:6738.0 104:460.0 105:272.0 106:32.0 114:19.0 115:305.0 116:236.0 117:4122.0 118:351.0 119:205.0 120:33.0 121:29.0 122:19.0 124:194.0 128:128.0 129:1113.0 130:360.0 131:394.0 132:39.0 133:428.0 134:46.0 135:88.0 143:489.0 144:621.0 145:402.0 146:236.0 147:1702.0 148:191.0 149:222.0 156:34.0 157:2310.0 158:402.0 159:1325.0 160:173.0 161:30.0 163:50.0 166:44.0 172:86.0 173:26.0 174:60.0 175:28.0 176:45.0 177:34.0 186:54.0 188:41.0 191:33.0 199:26.0 200:13.0 201:1874.0 202:238.0 203:97.0 204:90.0 205:22.0 218:71.0 219:16.0 228:17.0 229:12.0 232:16.0 234:28.0 240:25.0 242:28.0 243:21.0 244:19.0 246:111.0 247:769.0 248:132.0 249:47.0 250:13.0 252:12.0 255:18.0 256:24.0 259:30.0 261:170.0 262:68.0 263:34.0 269:17.0 270:14.0 274:16.0 288:25.0 291:1539.0 292:312.0 293:121.0 302:21.0 312:19.0 316:19.0 330:39.0 332:43.0 373:13.0 420:156.0 429:13.0 450:12.0 458:16.0 464:14.0 478:15.0 487:19.0 497:18.0	6613	C12276	GHOKWGTUZJEAQD-ZETCQYMHSA-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
oxamic acid	338255	190	87881	85:606.0 86:753.0 87:892.0 94:55.0 100:1553.0 101:469.0 102:530.0 103:2060.0 104:371.0 108:185.0 113:200.0 116:2745.0 117:1401.0 118:954.0 119:274.0 129:85.0 131:3009.0 133:1572.0 141:68.0 143:295.0 147:26249.0 148:3804.0 149:1555.0 158:245.0 165:143.0 168:50.0 169:38.0 174:310.0 175:300.0 177:86.0 181:120.0 182:31.0 188:181.0 189:394.0 190:3512.0 191:592.0 192:168.0 195:103.0 218:1130.0 220:165.0 221:49.0 222:31.0 225:21.0 231:52.0 242:14.0 247:66.0 254:15.0 299:52.0 309:14.0 319:46.0 343:13.0 348:12.0 360:13.0 436:19.0 446:24.0	974	C01444	SOWBFZRMHSNYGE-UHFFFAOYSA-N
orotic acid	586317	254	18492	86:145.0 93:50.0 97:74.0 99:33.0 100:658.0 101:27.0 117:39.0 124:23.0 131:210.0 132:36.0 133:51.0 140:16.0 147:494.0 153:16.0 158:39.0 167:49.0 174:219.0 214:30.0 225:13.0 226:22.0 239:84.0 246:15.0 253:160.0 254:1313.0 255:366.0 256:147.0 257:19.0 269:169.0 270:80.0 271:22.0 282:29.0 298:15.0 313:14.0 328:15.0 336:13.0 356:52.0 357:395.0 358:187.0 359:82.0 360:19.0 371:27.0 372:28.0 397:15.0 400:22.0 407:18.0 432:18.0 446:15.0 457:13.0 464:12.0	967	C00295	PXQPEWDEAKTCGB-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	781527	339	1677	85:2028.0 86:501.0 87:461.0 88:450.0 89:1770.0 90:92.0 91:1724.0 92:699.0 93:3684.0 94:1752.0 95:9636.0 96:12465.0 97:7980.0 98:8467.0 99:2044.0 100:150.0 101:659.0 103:66.0 104:2.0 105:1947.0 106:375.0 107:2215.0 108:1397.0 109:5311.0 110:4593.0 111:3398.0 112:1687.0 113:484.0 115:472.0 116:3914.0 117:40886.0 118:4347.0 119:3142.0 120:338.0 121:1983.0 122:672.0 123:2961.0 124:1887.0 125:1309.0 126:423.0 127:149.0 128:199.0 129:34074.0 130:4331.0 131:8342.0 132:8444.0 133:3782.0 134:1224.0 135:1378.0 136:332.0 137:1872.0 138:1600.0 139:640.0 140:137.0 141:288.0 142:9.0 143:2049.0 144:325.0 145:12234.0 146:1557.0 147:594.0 148:449.0 149:672.0 150:235.0 151:1059.0 152:1846.0 153:446.0 154:7.0 155:1030.0 156:213.0 157:960.0 158:189.0 159:878.0 161:382.0 162:178.0 163:245.0 164:183.0 165:658.0 166:865.0 167:403.0 168:187.0 169:805.0 170:310.0 171:1760.0 172:337.0 173:720.0 175:256.0 176:52.0 177:170.0 178:25.0 179:379.0 180:1377.0 181:387.0 182:57.0 183:1061.0 184:132.0 185:2870.0 186:398.0 187:515.0 188:360.0 189:216.0 190:42.0 191:73.0 192:2.0 193:348.0 194:140.0 195:146.0 196:23.0 197:188.0 198:50.0 199:3027.0 200:597.0 201:687.0 204:18.0 207:273.0 208:130.0 209:124.0 211:148.0 212:5.0 213:539.0 214:131.0 215:132.0 216:92.0 217:26.0 220:262.0 221:482.0 222:1212.0 223:262.0 224:32.0 225:65.0 227:560.0 228:139.0 229:201.0 230:48.0 231:50.0 234:25.0 235:218.0 236:277.0 237:47.0 238:14.0 239:153.0 240:6.0 241:476.0 242:97.0 243:77.0 246:114.0 248:26.0 250:10.0 252:52.0 254:43.0 255:256.0 256:55.0 257:153.0 258:92.0 264:1039.0 265:255.0 267:42.0 269:124.0 271:93.0 272:93.0 273:23.0 277:2.0 281:102.0 283:7.0 286:23.0 292:3.0 295:170.0 296:6.0 297:56.0 298:15.0 309:23.0 310:18.0 311:121.0 312:33.0 323:12.0 324:56.0 325:1.0 338:130.0 339:4680.0 340:1394.0 341:359.0 342:9.0 343:1.0 354:431.0 355:46.0 358:302.0 359:98.0 360:102.0 361:16.0 374:13.0 390:10.0 422:1.0 462:6.0	445639	C00712	ZQPPMHVWECSIRJ-KTKRTIGZSA-N
oleamide NIST	849710	144	20961	85:426.0 86:402.0 87:144.0 89:353.0 90:711.0 91:1369.0 92:194.0 93:400.0 94:235.0 95:556.0 96:526.0 97:627.0 98:214.0 99:199.0 100:1197.0 101:249.0 102:259.0 104:85.0 105:184.0 106:90.0 107:124.0 108:222.0 109:239.0 110:336.0 111:154.0 113:111.0 114:132.0 115:2827.0 116:11090.0 117:1116.0 118:448.0 119:161.0 120:59.0 121:55.0 122:381.0 123:147.0 124:172.0 125:88.0 126:316.0 127:230.0 128:10813.0 129:1513.0 130:1017.0 131:15183.0 132:1523.0 133:646.0 134:92.0 135:85.0 136:279.0 137:96.0 138:70.0 139:73.0 140:126.0 141:24.0 142:1006.0 143:186.0 144:10128.0 145:1593.0 146:433.0 147:258.0 148:135.0 151:91.0 152:98.0 153:44.0 154:230.0 155:142.0 156:240.0 157:149.0 158:962.0 159:164.0 160:109.0 162:32.0 163:55.0 164:79.0 165:60.0 167:55.0 168:109.0 169:188.0 170:501.0 171:142.0 172:240.0 173:149.0 176:49.0 180:52.0 182:158.0 184:1169.0 185:228.0 186:431.0 187:150.0 188:43.0 193:36.0 195:18.0 196:83.0 198:1370.0 199:222.0 200:647.0 201:101.0 202:32.0 203:44.0 207:99.0 208:34.0 209:49.0 210:125.0 212:305.0 213:104.0 214:117.0 215:70.0 216:42.0 220:63.0 222:31.0 224:110.0 226:448.0 227:105.0 228:103.0 229:48.0 238:193.0 240:323.0 241:85.0 242:54.0 243:36.0 251:14.0 252:191.0 254:257.0 258:18.0 260:48.0 261:16.0 262:19.0 266:59.0 268:173.0 269:64.0 270:75.0 282:115.0 283:50.0 291:25.0 293:16.0 294:44.0 296:54.0 297:31.0 298:47.0 299:49.0 305:29.0 308:29.0 311:55.0 317:33.0 322:21.0 337:66.0 338:848.0 339:307.0 340:69.0 353:248.0 354:157.0 355:71.0 364:33.0 368:16.0 373:19.0 386:34.0 394:30.0 395:34.0 402:16.0 404:32.0 405:13.0 407:24.0 412:16.0 417:40.0 422:41.0 433:27.0 436:38.0 440:36.0 441:12.0 443:30.0 448:29.0 449:46.0 454:26.0 459:32.0 462:35.0 468:39.0 473:37.0 474:25.0 475:25.0 477:19.0 478:45.0 482:48.0 486:43.0	5283387	C19670	FATBGEAMYMYZAF-KTKRTIGZSA-N
octadecylglycerol	928878	205	104598	85:1831.0 86:134.0 87:138.0 88:115.0 89:743.0 90:83.0 91:171.0 92:39.0 93:52.0 95:256.0 96:162.0 97:977.0 98:173.0 99:522.0 101:1457.0 102:162.0 103:3138.0 104:204.0 105:391.0 106:54.0 107:36.0 108:56.0 109:132.0 110:53.0 111:262.0 112:70.0 113:205.0 115:569.0 116:1378.0 117:8624.0 118:625.0 119:566.0 120:50.0 125:110.0 126:47.0 127:111.0 129:1655.0 130:3660.0 131:3655.0 132:694.0 133:5745.0 134:483.0 135:244.0 136:20.0 139:26.0 141:41.0 143:75.0 145:154.0 146:41.0 147:7066.0 148:1180.0 149:1103.0 150:97.0 151:48.0 153:16.0 155:19.0 159:68.0 160:25.0 162:20.0 163:52.0 166:14.0 167:29.0 169:25.0 173:25.0 174:33.0 175:302.0 176:60.0 177:266.0 179:48.0 184:26.0 185:16.0 186:19.0 189:156.0 191:56.0 197:16.0 204:576.0 205:7824.0 206:1274.0 207:625.0 208:74.0 209:26.0 221:43.0 226:12.0 231:12.0 243:14.0 250:25.0 251:23.0 257:28.0 258:14.0 259:16.0 265:17.0 266:15.0 279:20.0 284:22.0 288:12.0 296:19.0 310:32.0 311:30.0 317:13.0 324:12.0 339:22.0 341:108.0 343:23.0 354:11.0 368:20.0 374:12.0 375:21.0 377:22.0 384:29.0 386:29.0 396:16.0 398:15.0 400:12.0 402:21.0 407:35.0 413:16.0 416:14.0 418:21.0 421:22.0 425:25.0 426:17.0 427:18.0 438:25.0 440:13.0 441:15.0 452:14.0 456:11.0 458:16.0 459:26.0 461:17.0 472:13.0 473:36.0 477:26.0 478:12.0 482:20.0 484:22.0 486:20.0 488:16.0 491:20.0 495:13.0 496:16.0 497:18.0 499:18.0	3681	C13858	OGBUMNBNEWYMNJ-UHFFFAOYSA-N
O-acetylserine	414914	174	3943	85:50.0 88:106.0 89:497.0 90:71.0 91:67.0 92:42.0 93:18.0 95:6.0 100:1115.0 101:583.0 102:369.0 103:258.0 104:89.0 107:294.0 108:42.0 110:29.0 111:25.0 112:39.0 114:153.0 115:82.0 116:2248.0 117:605.0 118:166.0 127:20.0 128:35.0 129:92.0 130:222.0 131:1052.0 132:2219.0 133:371.0 134:647.0 136:37.0 143:114.0 144:320.0 146:17.0 147:692.0 149:416.0 153:1.0 158:108.0 160:21.0 167:25.0 172:25.0 174:3344.0 175:330.0 176:118.0 182:14.0 185:66.0 186:50.0 188:145.0 199:8.0 213:1.0 216:290.0 217:82.0 218:342.0 219:120.0 220:3.0 221:15.0 222:8.0 223:52.0 231:2.0 245:9.0 271:60.0 274:7.0 291:52.0 292:48.0 293:17.0 298:4.0 314:4.0 331:5.0 341:1.0 348:8.0 349:19.0 350:2.0 354:8.0 358:6.0 366:3.0 393:10.0 394:2.0 396:32.0 412:12.0 413:8.0 428:19.0 431:18.0 433:87.0 435:14.0 451:10.0 479:1.0 483:22.0	99478	C00979	VZXPDPZARILFQX-BYPYZUCNSA-N
norvaline	326715	144	84561	85:491.0 86:620.0 87:1347.0 88:555.0 89:270.0 90:21.0 91:629.0 92:203.0 94:223.0 95:100.0 96:202.0 97:198.0 98:556.0 99:281.0 100:3028.0 101:791.0 102:238.0 103:1321.0 104:271.0 105:585.0 106:336.0 111:561.0 112:234.0 114:1043.0 115:530.0 116:354.0 117:891.0 118:228.0 120:19.0 122:111.0 123:119.0 125:135.0 128:1045.0 129:421.0 130:833.0 131:1324.0 132:477.0 133:1391.0 135:525.0 139:158.0 140:84.0 141:125.0 142:327.0 143:187.0 144:45660.0 145:5754.0 146:2037.0 147:5230.0 148:1549.0 149:406.0 152:94.0 153:14.0 154:19.0 155:108.0 156:583.0 157:192.0 158:338.0 160:182.0 161:121.0 162:41.0 163:319.0 164:111.0 166:52.0 167:32.0 169:107.0 171:56.0 172:89.0 173:41.0 175:120.0 177:58.0 178:88.0 179:45.0 182:49.0 183:79.0 186:25.0 187:20.0 188:59.0 189:68.0 190:41.0 191:47.0 195:250.0 196:89.0 197:22.0 198:49.0 199:127.0 200:34.0 201:39.0 202:197.0 203:127.0 204:65.0 205:51.0 206:35.0 211:178.0 212:44.0 213:15.0 214:46.0 215:35.0 217:11.0 218:2434.0 219:697.0 220:282.0 224:53.0 225:219.0 228:47.0 230:26.0 232:20.0 236:19.0 239:30.0 243:71.0 244:98.0 245:48.0 246:397.0 247:111.0 249:23.0 250:23.0 251:29.0 252:44.0 254:120.0 255:33.0 257:63.0 261:25.0 262:35.0 263:42.0 265:29.0 266:39.0 267:32.0 268:39.0 270:27.0 271:23.0 275:35.0 276:26.0 277:12.0 278:63.0 280:17.0 284:33.0 287:14.0 288:24.0 289:19.0 291:21.0 292:24.0 294:21.0 299:28.0 300:29.0 301:33.0 302:25.0 303:25.0 304:17.0 306:44.0 307:30.0 310:18.0 316:35.0 317:19.0 321:39.0 322:39.0 323:27.0 332:12.0 334:27.0 335:79.0 337:107.0 338:36.0 339:51.0 340:44.0 344:35.0 350:41.0 351:59.0 352:29.0 353:18.0 354:28.0 355:17.0 359:29.0 361:25.0 364:28.0 381:24.0 395:35.0 396:17.0 402:16.0 411:26.0 412:32.0 413:28.0 415:30.0 416:33.0 417:23.0 418:37.0 419:29.0 423:36.0 427:26.0 428:22.0 429:25.0 433:21.0 435:20.0 436:23.0 437:22.0 441:37.0 442:34.0 443:21.0 444:29.0 445:34.0 446:22.0 448:16.0 449:25.0 451:38.0 452:37.0 459:19.0 461:40.0 468:18.0 469:30.0 476:20.0 480:33.0 496:20.0 497:16.0 499:27.0	65098	C01826	SNDPXSYFESPGGJ-BYPYZUCNSA-N
nonadecanoic acid	822782	117	46258	85:1502.0 89:30.0 101:20.0 117:3559.0 118:308.0 129:1734.0 130:140.0 131:491.0 132:1487.0 134:55.0 135:25.0 145:565.0 146:4.0 150:7.0 159:47.0 173:18.0 185:102.0 187:34.0 201:139.0 213:2.0 241:13.0 246:10.0 283:25.0 285:5.0 313:22.0 327:21.0 328:30.0 339:2.0 341:7.0 346:3.0 354:7.0 355:315.0 356:200.0 357:42.0 358:14.0 364:1.0 403:4.0 428:8.0 484:8.0	12591	C16535	ISYWECDDZWTKFF-UHFFFAOYSA-N
nicotinic acid	366992	180	285	85:402.0 86:47.0 87:81.0 90:191.0 91:76.0 94:43.0 99:36.0 100:31.0 103:50.0 105:288.0 106:4046.0 107:327.0 109:67.0 110:145.0 118:33.0 122:66.0 123:45.0 126:72.0 129:143.0 134:280.0 135:48.0 136:4959.0 137:603.0 138:162.0 139:22.0 153:17.0 156:104.0 158:16.0 160:19.0 165:17.0 166:29.0 167:25.0 171:18.0 175:13.0 179:34.0 180:4823.0 181:551.0 182:132.0 184:156.0 195:164.0 196:32.0 198:40.0 200:20.0 201:26.0 202:22.0 205:27.0 220:19.0 228:101.0 229:39.0 230:25.0 232:32.0 243:16.0 244:25.0 256:34.0 291:21.0 305:12.0 317:27.0 337:13.0 339:18.0 344:18.0 346:25.0 347:25.0 352:16.0 356:23.0 357:17.0 364:16.0 367:20.0 372:15.0 377:19.0 379:17.0 380:19.0 384:13.0 387:14.0 394:27.0 402:17.0 410:12.0 418:28.0 422:24.0 425:32.0 428:14.0 430:25.0 435:14.0 440:35.0 443:19.0 451:20.0 456:16.0 465:18.0 472:29.0 473:19.0 494:13.0 497:13.0	938	C00253	PVNIIMVLHYAWGP-UHFFFAOYSA-N
nicotinamide	469827	179	1749	85:163.0 86:62.0 88:15.0 93:250.0 94:28.0 95:14.0 99:2.0 100:441.0 102:35.0 104:246.0 105:493.0 106:197.0 107:167.0 108:39.0 110:86.0 113:68.0 114:53.0 119:38.0 122:5.0 130:17.0 131:146.0 133:48.0 136:1730.0 137:162.0 138:49.0 143:12.0 147:1383.0 148:106.0 149:87.0 151:12.0 161:6.0 162:2.0 171:59.0 174:10.0 175:40.0 179:4411.0 180:519.0 181:144.0 183:21.0 184:100.0 186:1.0 189:21.0 190:22.0 191:17.0 193:247.0 194:104.0 201:89.0 204:4.0 205:40.0 210:32.0 213:5.0 217:3.0 218:11.0 219:7.0 226:19.0 231:7.0 233:16.0 238:29.0 241:16.0 243:398.0 244:67.0 245:37.0 247:2.0 257:6.0 272:10.0 283:14.0 287:1.0 294:28.0 298:1.0 299:1.0 300:39.0 304:1.0 313:8.0 319:6.0 331:11.0 343:1.0 358:8.0 365:9.0 374:8.0 376:21.0 379:28.0 392:27.0 408:6.0 417:20.0 439:5.0 456:11.0 463:4.0 468:2.0 475:17.0 483:9.0 487:3.0 489:12.0 494:13.0 497:15.0	936	C00153	DFPAKSUCGFBDDF-UHFFFAOYSA-N
N-acetylputrescine	595523	174	87301	85:3862.0 86:56152.0 87:6678.0 88:3311.0 89:518.0 90:72.0 93:1.0 94:49.0 95:146.0 96:2586.0 97:481.0 98:2104.0 99:2411.0 100:32618.0 101:5452.0 102:5394.0 103:1640.0 104:582.0 105:212.0 109:26.0 110:423.0 111:415.0 112:6397.0 113:2161.0 114:2504.0 115:2578.0 116:5494.0 117:3889.0 118:1034.0 119:497.0 120:23.0 122:1872.0 123:114.0 124:123.0 125:23.0 126:826.0 127:360.0 128:3154.0 129:1963.0 130:9631.0 131:4641.0 132:3486.0 133:2776.0 134:455.0 135:160.0 139:28.0 140:331.0 141:613.0 142:6290.0 143:1310.0 144:3739.0 145:1639.0 146:5636.0 147:13712.0 148:2387.0 149:1249.0 150:95.0 151:52.0 152:95.0 153:178.0 154:87.0 155:227.0 156:530.0 157:148.0 158:1426.0 159:362.0 160:399.0 161:186.0 162:42.0 163:8.0 165:15.0 166:12.0 168:58.0 169:390.0 170:933.0 171:440.0 172:2411.0 173:4506.0 174:103273.0 175:19468.0 176:9854.0 177:1238.0 178:270.0 182:6.0 183:119.0 184:176.0 185:326.0 186:440.0 187:142.0 188:125.0 189:62.0 190:98.0 191:80.0 197:212.0 198:27.0 199:52.0 200:332.0 201:5345.0 202:1116.0 203:326.0 207:1.0 212:49.0 214:40.0 215:108.0 216:456.0 217:2863.0 218:1472.0 219:315.0 220:28.0 232:173.0 233:18.0 241:2.0 243:188.0 244:13.0 245:25.0 257:29.0 259:3514.0 260:786.0 261:233.0 274:261.0 275:41.0 450:12.0 451:2.0 453:7.0	122356	C02714	KLZGKIDSEJWEDW-UHFFFAOYSA-N
N-acetylornithine	694651	174	19188	85:29.0 86:114.0 97:39.0 100:114.0 116:34.0 142:63.0 174:720.0 175:119.0 176:31.0	439232	C00437	JRLGPAXAGHMNOL-LURJTMIESA-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	604748	216	62256	85:107814.0 86:18458.0 87:11769.0 88:11138.0 89:14892.0 90:2982.0 91:3720.0 92:524.0 93:740.0 94:486.0 95:6384.0 96:2407.0 97:5303.0 98:35189.0 99:25848.0 100:19887.0 101:23815.0 102:9882.0 103:77075.0 104:9354.0 105:4287.0 106:699.0 107:415.0 108:1738.0 109:1106.0 110:2483.0 111:20118.0 112:15357.0 113:5447.0 114:10062.0 115:11909.0 116:108594.0 117:47576.0 118:12294.0 119:6445.0 120:703.0 121:557.0 122:267.0 123:124.0 124:1230.0 125:4404.0 126:166496.0 127:21377.0 128:6040.0 129:37019.0 130:31951.0 131:37579.0 132:11043.0 133:43197.0 134:7480.0 135:4064.0 136:709.0 137:280.0 138:1999.0 139:934.0 140:14772.0 141:5268.0 142:30289.0 143:10726.0 144:14135.0 145:12872.0 146:28630.0 147:69669.0 148:12460.0 149:25205.0 150:3795.0 151:1987.0 152:1140.0 153:22999.0 154:5018.0 155:1445.0 156:195019.0 157:45022.0 158:183647.0 159:65313.0 160:16541.0 161:3350.0 162:2353.0 163:1705.0 164:1003.0 165:843.0 166:641.0 167:330.0 168:514.0 169:3825.0 170:9647.0 171:6038.0 172:17669.0 173:9142.0 174:60911.0 175:12669.0 176:3460.0 177:973.0 178:325.0 179:733.0 180:494.0 181:347.0 182:2076.0 183:1229.0 184:15673.0 185:5443.0 186:98398.0 187:22656.0 188:6528.0 189:12610.0 190:2709.0 191:2631.0 192:1052.0 193:696.0 194:160.0 196:285.0 197:725.0 198:2226.0 199:5597.0 200:22415.0 201:7725.0 202:6117.0 203:2619.0 204:14199.0 205:3911.0 206:1546.0 207:206.0 208:155.0 210:398.0 211:566.0 212:388.0 213:275.0 214:1345.0 215:1201.0 216:132595.0 217:37251.0 218:9971.0 219:1712.0 220:518.0 221:50.0 223:149.0 224:132.0 225:260.0 226:3052.0 227:949.0 228:55985.0 229:9110.0 230:15162.0 231:4109.0 232:1748.0 233:1645.0 234:445.0 235:642.0 236:161.0 238:63.0 239:110.0 241:202.0 242:194.0 243:9674.0 244:3070.0 245:979.0 246:393.0 247:196.0 248:1287.0 249:1619.0 250:624.0 251:267.0 252:152.0 253:219.0 254:142.0 255:124.0 256:171.0 257:239.0 258:760.0 259:1802.0 260:642.0 261:927.0 262:305.0 263:212.0 265:107.0 266:91.0 267:119.0 268:125.0 269:67.0 270:130.0 271:149.0 272:458.0 273:299.0 274:637.0 275:382.0 276:16201.0 277:14476.0 278:5511.0 279:1758.0 280:475.0 281:66.0 282:121.0 283:104.0 284:429.0 285:230.0 286:143.0 287:167.0 288:314.0 289:2130.0 290:6194.0 291:2490.0 292:919.0 293:354.0 294:207.0 295:111.0 296:112.0 297:142.0 300:889.0 301:515.0 304:103.0 305:192.0 306:164.0 307:457.0 308:234.0 309:168.0 310:68.0 311:58.0 312:32.0 315:330.0 317:680.0 318:32817.0 319:10976.0 320:3888.0 321:745.0 322:182.0 323:62.0 324:21.0 325:2.0 331:9.0 333:526.0 334:217.0 335:130.0 336:26.0 339:7.0 341:20.0 343:6.0 344:35.0 345:51.0 346:28.0 347:31.0 348:132.0 349:59.0 350:20.0 351:10.0 352:12.0 356:11.0 358:132.0 359:72.0 360:34.0 361:43.0 362:39.0 363:21.0 367:4.0 369:7.0 371:18.0 374:17.0 375:24.0 376:71.0 377:30.0 378:29.0 379:120.0 380:50.0 381:25.0 383:6.0 384:18.0 386:24.0 387:58.0 388:51.0 390:57.0 391:18.0 394:22.0 398:5.0 400:1.0 404:46.0 405:34.0 406:10.0 420:14.0 422:9.0 423:1.0 425:6.0 426:10.0 427:9.0 435:25.0 436:7.0 437:7.0 439:8.0 440:10.0 442:1.0 443:12.0 444:6.0 445:20.0 447:2.0 448:6.0 449:1.0 450:7.0 451:9.0 452:3.0 455:10.0 456:10.0 458:2.0 463:16.0 465:27.0 466:21.0 468:15.0 470:2.0 474:3.0 476:5.0 477:6.0 478:1.0 480:4.0 482:3.0 483:1.0 487:1.0 490:1.0 491:9.0 493:2.0 494:15.0 495:34.0 497:8.0 498:6.0 499:6.0 500:6.0	70914	C00624	RFMMMVDNIPUKGG-YFKPBYRVSA-N
N-acetyl-D-mannosamine	731858	319	109962	85:321.0 86:256.0 87:9706.0 88:473.0 89:2307.0 90:219.0 91:146.0 96:221.0 97:388.0 98:179.0 99:501.0 100:524.0 101:770.0 103:4395.0 104:306.0 105:213.0 107:32.0 109:61.0 110:101.0 111:126.0 112:182.0 113:327.0 114:293.0 115:417.0 116:1090.0 117:4543.0 118:497.0 119:376.0 122:86.0 123:82.0 125:96.0 127:330.0 128:170.0 129:5808.0 130:957.0 131:981.0 132:303.0 133:1955.0 134:255.0 135:159.0 137:164.0 139:81.0 140:81.0 141:305.0 142:228.0 143:631.0 144:392.0 146:66.0 147:8313.0 148:1168.0 149:683.0 150:100.0 152:74.0 153:87.0 154:269.0 155:183.0 156:216.0 157:1646.0 158:919.0 159:193.0 160:63.0 163:145.0 165:45.0 166:24.0 167:24.0 168:114.0 169:155.0 170:212.0 171:772.0 172:243.0 173:2190.0 174:385.0 175:219.0 177:105.0 179:87.0 181:63.0 182:26.0 183:144.0 185:132.0 186:283.0 188:53.0 189:827.0 190:189.0 194:27.0 195:130.0 196:84.0 199:79.0 200:269.0 201:217.0 202:2699.0 203:467.0 204:354.0 205:4015.0 206:781.0 207:351.0 209:67.0 210:108.0 211:72.0 212:86.0 213:492.0 214:75.0 217:769.0 222:70.0 223:81.0 224:68.0 225:100.0 226:64.0 227:152.0 228:75.0 229:418.0 231:544.0 232:120.0 233:71.0 234:31.0 235:29.0 236:33.0 237:80.0 238:121.0 240:37.0 241:34.0 243:494.0 244:129.0 248:35.0 253:33.0 254:20.0 255:223.0 256:54.0 258:34.0 260:58.0 266:57.0 268:57.0 269:143.0 270:68.0 271:51.0 274:312.0 275:81.0 276:41.0 279:44.0 282:22.0 283:28.0 284:58.0 285:124.0 286:53.0 288:24.0 292:22.0 293:40.0 294:39.0 297:20.0 298:48.0 300:48.0 301:64.0 302:15.0 303:39.0 309:19.0 310:20.0 313:52.0 314:53.0 315:28.0 319:1712.0 320:503.0 321:192.0 322:46.0 323:20.0 327:105.0 333:179.0 335:58.0 336:21.0 342:40.0 343:35.0 344:27.0 346:35.0 348:21.0 356:19.0 365:20.0 368:79.0 371:23.0 374:54.0 375:24.0 380:15.0 382:121.0 384:82.0 386:33.0 395:19.0 397:22.0 401:16.0 402:35.0 404:23.0 407:44.0 409:15.0 410:34.0 412:49.0 416:27.0 417:52.0 418:48.0 420:19.0 423:29.0 430:22.0 438:35.0 444:39.0 446:27.0 448:29.0 458:75.0 460:32.0 462:53.0 466:19.0 468:28.0 471:29.0 472:17.0 480:15.0 483:15.0 486:22.0 490:23.0 493:28.0 496:17.0	439281	C00645	OVRNDRQMDRJTHS-ZTVVOAFPSA-N
n-acetyl-d-hexosamine	746341	319	1674	85:448.0 86:230.0 88:655.0 89:9641.0 90:778.0 99:345.0 100:2544.0 101:2131.0 102:964.0 103:45456.0 104:4561.0 105:1970.0 106:10.0 113:655.0 114:2492.0 115:766.0 116:104.0 117:11596.0 118:1129.0 119:1434.0 126:279.0 127:100.0 128:346.0 129:15183.0 130:2624.0 131:3200.0 133:18066.0 134:1988.0 135:689.0 140:72.0 141:221.0 142:588.0 143:1887.0 144:357.0 146:152.0 147:49213.0 148:7660.0 149:5097.0 150:404.0 151:125.0 154:287.0 156:370.0 157:16485.0 158:2488.0 159:1263.0 160:179.0 161:548.0 162:65.0 163:1714.0 164:213.0 165:18.0 168:79.0 169:745.0 170:110.0 172:4718.0 173:2803.0 174:729.0 175:1005.0 176:65.0 177:888.0 178:227.0 179:89.0 181:46.0 182:26.0 184:4.0 186:47.0 187:62.0 188:563.0 189:5420.0 190:1879.0 191:2919.0 192:623.0 193:148.0 194:6.0 198:9.0 200:239.0 201:1244.0 202:782.0 203:893.0 204:4708.0 205:30375.0 206:6071.0 207:3146.0 208:330.0 209:52.0 210:98.0 212:30.0 214:441.0 215:207.0 216:640.0 217:17793.0 218:3709.0 219:1782.0 220:251.0 221:1065.0 222:257.0 223:157.0 224:7.0 228:23.0 229:4567.0 230:1680.0 231:1220.0 232:430.0 233:68.0 234:113.0 235:656.0 236:147.0 237:41.0 238:10.0 240:143.0 241:76.0 242:255.0 243:281.0 244:337.0 245:241.0 246:244.0 247:585.0 248:53.0 249:3.0 252:30.0 254:23.0 256:243.0 257:86.0 258:37.0 259:277.0 260:290.0 261:124.0 262:1263.0 263:852.0 264:230.0 265:196.0 268:524.0 269:33.0 270:76.0 272:17.0 273:49.0 274:85.0 275:144.0 276:11.0 277:721.0 278:238.0 279:75.0 283:27.0 284:17.0 287:12.0 288:322.0 289:64.0 291:947.0 292:273.0 293:35.0 294:15.0 300:28.0 302:483.0 303:144.0 304:89.0 305:879.0 306:331.0 307:946.0 308:293.0 309:42.0 311:28.0 312:10.0 314:49.0 315:2.0 316:42.0 318:281.0 319:26076.0 320:7869.0 321:3845.0 322:694.0 323:135.0 330:16.0 331:70.0 332:259.0 333:136.0 334:342.0 335:197.0 336:81.0 342:80.0 343:31.0 344:117.0 347:24.0 348:15.0 364:42.0 373:17.0 376:29.0 381:7.0 386:18.0 391:22.0 402:144.0 406:2.0 419:16.0 463:22.0	24139	C03878	OVRNDRQMDRJTHS-FMDGEEDCSA-N
N-acetylaspartic acid	548028	158	4081	85:424.0 86:274.0 87:183.0 88:123.0 93:100.0 94:61.0 95:123.0 98:237.0 99:211.0 100:820.0 101:420.0 102:186.0 103:219.0 104:72.0 107:36.0 109:95.0 110:133.0 111:191.0 112:302.0 113:107.0 114:107.0 115:220.0 116:1962.0 117:4292.0 118:543.0 119:205.0 120:45.0 121:29.0 123:35.0 124:18.0 128:132.0 129:1942.0 130:860.0 131:1103.0 132:1033.0 133:678.0 134:131.0 135:58.0 137:52.0 138:25.0 139:83.0 141:46.0 142:642.0 143:109.0 144:1199.0 145:624.0 146:252.0 147:1572.0 148:266.0 149:297.0 151:35.0 155:93.0 156:56.0 157:132.0 158:3465.0 159:580.0 160:1711.0 161:203.0 162:102.0 163:31.0 166:17.0 167:26.0 170:34.0 171:110.0 172:201.0 173:129.0 174:83.0 179:19.0 184:139.0 185:132.0 186:262.0 187:147.0 201:162.0 202:982.0 203:136.0 204:70.0 207:49.0 214:212.0 215:44.0 216:38.0 217:182.0 222:28.0 227:15.0 228:17.0 229:99.0 230:19.0 232:51.0 233:19.0 234:40.0 235:17.0 236:14.0 242:21.0 245:363.0 246:110.0 247:42.0 251:20.0 253:25.0 254:20.0 255:19.0 257:566.0 258:149.0 259:66.0 262:25.0 263:36.0 265:28.0 266:28.0 271:16.0 272:24.0 273:14.0 274:14.0 275:127.0 276:121.0 279:26.0 283:20.0 285:18.0 287:39.0 292:20.0 297:17.0 298:16.0 300:31.0 304:317.0 309:24.0 311:29.0 319:21.0 321:12.0 326:19.0 327:27.0 328:17.0 329:21.0 331:14.0 332:24.0 335:39.0 338:13.0 342:20.0 344:20.0 345:12.0 346:20.0 348:16.0 350:21.0 351:22.0 354:35.0 356:22.0 357:25.0 359:21.0 360:22.0 361:30.0 362:28.0 363:17.0 367:14.0 369:32.0 370:21.0 374:31.0 377:32.0 378:26.0 380:24.0 382:30.0 386:17.0 389:13.0 390:19.0 395:19.0 397:26.0 399:21.0 403:19.0 405:20.0 407:29.0 409:37.0 428:32.0 432:28.0 436:23.0 437:38.0 443:18.0 444:13.0 447:26.0 449:24.0 450:22.0 451:30.0 452:20.0 455:34.0 459:41.0 468:31.0 473:35.0 477:20.0 486:20.0 488:23.0 491:13.0 497:26.0 500:15.0	65065	C01042	OTCCIMWXFLJLIA-BYPYZUCNSA-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
monomyristin	838305	343	97325	85:2267.0 86:155.0 87:266.0 88:191.0 89:1079.0 90:93.0 93:174.0 94:140.0 95:2721.0 96:151.0 97:1617.0 98:472.0 99:467.0 100:29.0 101:4826.0 102:358.0 103:3998.0 104:229.0 105:244.0 107:108.0 109:1496.0 111:983.0 112:118.0 113:245.0 115:330.0 116:2438.0 117:3520.0 118:294.0 119:216.0 121:96.0 123:657.0 125:76.0 128:28.0 129:4386.0 130:725.0 131:2022.0 132:732.0 133:2276.0 134:181.0 135:134.0 137:256.0 145:1464.0 146:417.0 147:8808.0 148:1061.0 149:936.0 150:58.0 151:79.0 153:13.0 159:64.0 161:41.0 163:99.0 164:31.0 173:19.0 175:278.0 176:56.0 187:340.0 188:164.0 201:157.0 203:2189.0 204:309.0 205:1163.0 206:153.0 211:2815.0 212:280.0 218:167.0 219:80.0 243:73.0 257:27.0 285:211.0 286:68.0 301:14.0 342:56.0 343:4558.0 344:1674.0 345:354.0 431:153.0 432:20.0	79050		DCBSHORRWZKAKO-UHFFFAOYSA-N
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
methionine	483560	176	45	86:209.0 87:157.0 88:89.0 92:28.0 96:49.0 98:179.0 100:943.0 101:113.0 102:175.0 103:199.0 104:109.0 105:441.0 107:31.0 114:409.0 115:107.0 117:136.0 118:21.0 122:14.0 128:6524.0 129:603.0 130:496.0 131:1184.0 132:354.0 134:118.0 144:59.0 145:49.0 146:97.0 147:486.0 148:243.0 149:200.0 151:51.0 159:53.0 160:202.0 161:47.0 162:43.0 163:30.0 164:16.0 172:30.0 174:90.0 175:14.0 176:5168.0 177:722.0 178:375.0 179:63.0 181:18.0 184:26.0 187:28.0 188:179.0 189:50.0 192:17.0 195:32.0 200:36.0 202:297.0 203:128.0 204:26.0 206:36.0 218:197.0 219:341.0 220:144.0 221:12.0 232:121.0 243:25.0 250:223.0 251:39.0 252:28.0 257:15.0 266:26.0 270:19.0 277:18.0 278:32.0 279:13.0 285:24.0 292:16.0 293:161.0 295:33.0 301:18.0 305:14.0 307:18.0 308:14.0 322:26.0 331:18.0 351:27.0 357:13.0 375:33.0 462:14.0 477:15.0	6137	C00073	FFEARJCKVFRZRR-BYPYZUCNSA-N
maltose	946601	204	1979	85:18.0 86:40.0 87:38.0 89:640.0 90:50.0 94:3.0 95:51.0 96:226.0 97:52.0 98:60.0 99:10.0 100:262.0 101:31.0 102:157.0 103:2571.0 104:171.0 105:231.0 108:7.0 109:86.0 111:17.0 112:13.0 113:130.0 114:62.0 116:82.0 117:1560.0 118:98.0 119:98.0 125:5.0 127:10.0 128:39.0 129:1849.0 130:331.0 131:223.0 132:24.0 133:813.0 134:81.0 140:25.0 141:77.0 142:107.0 143:428.0 145:58.0 147:3256.0 148:427.0 149:324.0 150:26.0 151:72.0 153:172.0 154:645.0 155:415.0 156:509.0 157:424.0 158:111.0 159:44.0 160:636.0 161:170.0 162:19.0 163:205.0 164:29.0 165:12.0 167:23.0 168:29.0 169:1498.0 170:149.0 171:74.0 173:51.0 174:285.0 175:35.0 177:64.0 179:112.0 180:55.0 183:16.0 184:2.0 185:19.0 189:468.0 190:38.0 191:829.0 192:158.0 193:141.0 195:14.0 198:67.0 199:25.0 201:40.0 203:320.0 204:4249.0 205:1631.0 206:496.0 208:114.0 210:84.0 212:27.0 213:4.0 215:9.0 216:59.0 217:2396.0 218:581.0 219:223.0 220:68.0 221:182.0 222:39.0 224:3.0 225:17.0 226:21.0 229:144.0 230:46.0 231:198.0 232:58.0 233:75.0 234:9.0 235:1.0 239:35.0 240:58.0 241:13.0 242:16.0 243:478.0 244:130.0 245:97.0 246:25.0 247:96.0 248:12.0 250:47.0 253:12.0 254:8.0 255:2.0 256:5.0 257:34.0 259:48.0 262:31.0 267:41.0 268:121.0 270:12.0 271:435.0 272:78.0 273:36.0 274:7.0 276:31.0 277:35.0 279:21.0 281:38.0 283:32.0 287:14.0 293:2.0 295:3.0 300:85.0 301:6.0 304:12.0 305:57.0 306:8.0 311:4.0 312:28.0 316:2.0 317:32.0 319:490.0 320:177.0 321:32.0 322:21.0 325:25.0 327:37.0 329:34.0 331:120.0 332:35.0 344:21.0 345:23.0 355:21.0 356:47.0 360:65.0 361:2593.0 362:908.0 363:420.0 364:61.0 365:43.0 366:24.0 368:5.0 370:6.0 375:15.0 378:8.0 379:19.0 383:1.0 388:12.0 390:30.0 391:7.0 398:50.0 400:33.0 401:44.0 415:58.0 420:25.0 423:9.0 426:1.0 451:20.0 453:2.0 477:8.0 480:84.0 481:2.0 482:8.0 486:18.0 494:39.0 495:20.0	439186	C00208	GUBGYTABKSRVRQ-PICCSMPSSA-N
malonic acid	305372	233	16918	85:1026.0 86:1326.0 87:4220.0 88:2045.0 89:1145.0 90:185.0 91:256.0 93:120.0 94:177.0 95:78.0 96:135.0 97:304.0 98:370.0 99:12693.0 100:1810.0 101:5145.0 102:1329.0 103:2418.0 104:448.0 105:1540.0 107:59.0 108:167.0 109:3011.0 110:122.0 111:448.0 113:89.0 114:57.0 115:3728.0 116:2072.0 117:4257.0 118:696.0 119:863.0 120:61.0 122:131.0 124:104.0 126:90.0 127:206.0 130:370.0 131:7673.0 132:1197.0 133:10893.0 134:756.0 135:718.0 136:26.0 142:19.0 143:6135.0 144:614.0 145:238.0 146:486.0 147:256882.0 148:37671.0 149:20906.0 150:2075.0 151:512.0 152:667.0 153:174.0 154:3657.0 155:354.0 156:78.0 157:42.0 158:10.0 159:166.0 160:46.0 161:186.0 162:240.0 168:1714.0 169:758.0 173:694.0 174:243.0 175:5.0 185:67.0 186:4.0 189:1119.0 190:126.0 191:99.0 198:3.0 199:41.0 204:316.0 206:66.0 217:1244.0 218:176.0 219:84.0 226:10.0 232:9.0 233:9551.0 234:1502.0 235:769.0 236:103.0 248:1145.0 249:203.0 250:117.0 251:13.0 262:30.0 295:1.0 303:2.0 317:19.0 348:18.0 367:16.0 379:10.0 410:4.0 452:5.0 462:9.0 500:10.0	867	C00383	OFOBLEOULBTSOW-UHFFFAOYSA-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
maleimide	245118	154	1743	85:294.0 86:375.0 87:61.0 88:60.0 92:7.0 93:188.0 94:171.0 96:191.0 97:130.0 99:129.0 100:1406.0 101:44.0 102:144.0 103:750.0 105:72.0 107:179.0 110:1243.0 111:89.0 114:287.0 115:459.0 116:31.0 117:256.0 126:37.0 127:659.0 128:781.0 130:926.0 131:244.0 133:167.0 134:886.0 135:5.0 141:1.0 144:9.0 146:57.0 147:1899.0 149:79.0 150:32.0 154:6151.0 155:630.0 156:263.0 157:17.0 160:56.0 167:18.0 168:5.0 169:26.0 174:58.0 184:406.0 187:80.0 188:53.0 190:183.0 191:64.0 201:20.0 218:40.0 219:68.0 226:2.0 229:3.0 265:23.0 283:2.0 330:19.0 350:7.0 370:3.0 392:2.0 467:2.0	10935	C07272	PEEHTFAAVSWFBL-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
lithocholic acid	1104161	215	126301	85:1051.0 86:214.0 87:393.0 88:172.0 89:970.0 91:5560.0 92:987.0 93:6695.0 94:1604.0 95:5528.0 96:566.0 97:938.0 98:52.0 99:238.0 100:101.0 101:849.0 102:241.0 103:652.0 104:234.0 105:5732.0 106:1812.0 107:5225.0 108:1570.0 109:2758.0 110:316.0 111:730.0 112:41.0 113:368.0 115:1035.0 116:1180.0 117:10120.0 118:1336.0 119:3671.0 120:1294.0 121:2765.0 122:991.0 123:1084.0 124:270.0 125:345.0 126:104.0 127:314.0 128:426.0 129:7046.0 130:1088.0 131:2739.0 132:1725.0 133:2935.0 134:1359.0 135:2636.0 136:436.0 137:384.0 138:62.0 139:120.0 141:428.0 142:620.0 143:943.0 144:316.0 145:4755.0 146:924.0 147:3354.0 148:1004.0 149:1596.0 150:303.0 151:226.0 152:92.0 153:95.0 154:42.0 155:799.0 156:197.0 157:715.0 158:184.0 159:2336.0 160:880.0 161:2243.0 162:1186.0 163:701.0 164:144.0 165:161.0 166:54.0 167:96.0 168:388.0 169:272.0 170:120.0 171:336.0 172:115.0 173:1543.0 174:679.0 175:1083.0 176:572.0 177:503.0 178:84.0 179:136.0 180:27.0 181:73.0 182:59.0 183:179.0 184:47.0 185:345.0 186:170.0 187:801.0 188:439.0 189:655.0 190:150.0 191:228.0 192:30.0 193:82.0 194:33.0 195:75.0 196:37.0 197:150.0 198:46.0 199:434.0 200:225.0 201:1155.0 202:576.0 203:778.0 204:857.0 205:311.0 206:119.0 210:24.0 211:91.0 212:494.0 213:603.0 214:306.0 215:4442.0 216:1615.0 217:1193.0 218:268.0 219:114.0 220:36.0 221:40.0 222:41.0 225:25.0 226:32.0 227:175.0 228:82.0 229:537.0 230:928.0 231:366.0 232:78.0 233:50.0 234:13.0 235:38.0 236:13.0 237:49.0 238:13.0 239:85.0 240:20.0 241:179.0 242:91.0 243:226.0 244:90.0 245:190.0 246:85.0 247:70.0 254:34.0 255:212.0 256:196.0 257:3920.0 258:985.0 259:152.0 260:34.0 261:26.0 262:15.0 264:20.0 265:38.0 266:171.0 267:120.0 268:56.0 269:95.0 270:39.0 271:80.0 273:61.0 274:18.0 275:43.0 276:27.0 277:29.0 279:46.0 280:48.0 281:73.0 282:50.0 283:117.0 284:92.0 285:104.0 286:84.0 287:67.0 288:20.0 291:30.0 292:23.0 293:22.0 294:36.0 297:98.0 298:120.0 299:609.0 300:195.0 301:57.0 302:17.0 304:12.0 305:27.0 306:32.0 307:95.0 308:37.0 309:34.0 312:19.0 316:23.0 319:27.0 320:104.0 321:87.0 322:82.0 323:252.0 324:148.0 325:247.0 326:111.0 327:57.0 334:56.0 336:19.0 341:23.0 342:38.0 344:19.0 345:18.0 347:20.0 349:18.0 357:27.0 358:12.0 362:18.0 363:20.0 373:69.0 375:103.0 376:184.0 377:109.0 378:31.0 382:20.0 388:39.0 389:15.0 405:19.0 414:103.0 415:568.0 416:376.0 417:75.0 418:30.0 429:207.0 430:1019.0 431:827.0 432:272.0 433:66.0 454:19.0 462:31.0 463:55.0 464:21.0 465:22.0 476:26.0 478:16.0	9903	C03990	SMEROWZSTRWXGI-HVATVPOCSA-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
lignoceric acid	978597	132	104210	85:2380.0 86:760.0 89:854.0 91:551.0 92:193.0 93:904.0 94:146.0 95:3048.0 96:974.0 97:3155.0 98:2298.0 99:1510.0 102:139.0 105:433.0 107:88.0 109:1019.0 111:1448.0 112:385.0 113:495.0 116:1737.0 117:37070.0 118:3596.0 119:1601.0 120:87.0 121:738.0 123:159.0 125:482.0 129:17441.0 130:2113.0 131:3037.0 132:17484.0 133:6436.0 134:1239.0 135:1008.0 143:1648.0 145:11762.0 146:1599.0 153:158.0 154:47.0 155:259.0 159:1011.0 162:64.0 167:131.0 168:105.0 171:704.0 172:104.0 173:613.0 175:60.0 178:46.0 182:62.0 185:1219.0 186:188.0 187:689.0 188:219.0 196:24.0 199:47.0 201:2508.0 202:356.0 203:227.0 210:65.0 213:56.0 216:17.0 224:50.0 225:41.0 227:129.0 228:72.0 230:21.0 231:86.0 241:189.0 242:52.0 253:61.0 255:12.0 256:26.0 257:410.0 269:163.0 274:29.0 275:37.0 284:51.0 287:27.0 293:34.0 299:41.0 301:19.0 308:18.0 311:18.0 341:151.0 344:12.0 350:46.0 351:31.0 381:41.0 383:57.0 396:54.0 397:46.0 402:47.0 424:150.0 425:1636.0 426:841.0 427:222.0 439:56.0 440:411.0 441:90.0	11197	C08320	QZZGJDVWLFXDLK-UHFFFAOYSA-N
levoglucosan	569637	204	3169	85:775.0 87:165.0 88:163.0 89:177.0 90:42.0 91:21.0 92:2.0 95:13.0 97:132.0 98:53.0 99:731.0 100:180.0 101:2830.0 102:212.0 103:5456.0 104:270.0 105:366.0 109:317.0 111:424.0 112:33.0 113:818.0 114:131.0 115:724.0 116:1575.0 117:3643.0 118:337.0 119:568.0 120:38.0 125:69.0 126:44.0 127:263.0 129:5991.0 130:703.0 131:1830.0 132:221.0 133:3867.0 134:297.0 135:293.0 136:48.0 139:2.0 140:20.0 141:67.0 142:707.0 143:2053.0 144:218.0 145:219.0 147:6558.0 148:1314.0 149:885.0 150:45.0 151:30.0 152:134.0 153:72.0 155:1046.0 156:182.0 157:445.0 158:17.0 159:278.0 160:29.0 161:875.0 162:43.0 163:220.0 167:4.0 169:385.0 170:170.0 171:723.0 172:115.0 173:207.0 174:103.0 175:87.0 177:350.0 178:62.0 179:1.0 183:160.0 184:145.0 185:57.0 187:32.0 189:3977.0 190:805.0 191:2782.0 192:423.0 193:60.0 197:9.0 199:273.0 200:41.0 201:12.0 203:130.0 204:14366.0 205:2838.0 206:1173.0 215:94.0 216:36.0 217:10683.0 218:2168.0 219:865.0 220:238.0 229:39.0 230:12.0 231:181.0 232:38.0 233:36.0 242:41.0 243:548.0 244:83.0 245:150.0 246:42.0 260:134.0 261:58.0 262:3.0 273:79.0 317:106.0 318:9.0 332:69.0 333:1176.0 334:345.0 335:138.0	2724705		TWNIBLMWSKIRAT-VFUOTHLCSA-N
leucine	346101	158	9	85:4635.0 86:3771.0 87:1723.0 88:653.0 90:216.0 92:322.0 93:257.0 94:240.0 95:264.0 96:604.0 97:648.0 98:1293.0 99:2270.0 100:16154.0 101:2483.0 102:35025.0 103:8176.0 104:1484.0 106:132.0 109:214.0 110:350.0 111:258.0 112:641.0 113:670.0 114:595.0 115:4531.0 116:6283.0 117:2966.0 118:912.0 119:1252.0 120:148.0 124:228.0 125:94.0 126:557.0 127:719.0 128:4500.0 129:1122.0 130:7269.0 131:3307.0 132:3858.0 133:8250.0 134:1465.0 139:205.0 140:207.0 141:204.0 142:2233.0 143:739.0 144:628.0 146:500.0 147:19925.0 148:3039.0 149:1461.0 150:198.0 152:177.0 154:128.0 155:156.0 156:568.0 157:454.0 158:128685.0 159:18878.0 160:5537.0 161:467.0 162:74.0 163:315.0 164:78.0 168:75.0 170:1304.0 171:515.0 172:251.0 173:82.0 176:138.0 177:330.0 184:188.0 185:148.0 186:118.0 187:72.0 188:173.0 190:149.0 197:102.0 199:82.0 202:116.0 203:367.0 204:304.0 206:71.0 216:90.0 217:100.0 218:3363.0 219:813.0 220:247.0 221:173.0 223:118.0 230:71.0 231:209.0 232:3942.0 233:1005.0 234:449.0 235:67.0 236:49.0 237:92.0 238:64.0 240:62.0 243:59.0 246:63.0 250:69.0 251:80.0 252:48.0 253:98.0 256:57.0 260:889.0 261:215.0 264:54.0 268:31.0 271:72.0 275:34.0 285:193.0 286:82.0 293:57.0 294:20.0 298:244.0 306:67.0 307:80.0 312:51.0 319:35.0 321:35.0 323:17.0 324:39.0 330:25.0 334:33.0 335:29.0 339:41.0 341:37.0 344:35.0 349:25.0 352:35.0 355:31.0 358:63.0 359:170.0 361:35.0 365:15.0 368:34.0 369:21.0 371:33.0 373:318.0 374:179.0 375:113.0 377:50.0 379:32.0 380:30.0 381:38.0 382:24.0 383:31.0 384:27.0 385:34.0 386:21.0 387:39.0 388:35.0 391:20.0 392:36.0 393:27.0 394:41.0 396:30.0 397:64.0 398:28.0 399:55.0 400:50.0 402:23.0 403:43.0 405:30.0 407:21.0 408:43.0 409:34.0 410:49.0 412:43.0 414:28.0 416:33.0 418:23.0 421:21.0 422:44.0 423:18.0 425:24.0 429:49.0 430:32.0 431:18.0 432:65.0 434:43.0 435:37.0 438:45.0 441:33.0 442:16.0 443:33.0 444:36.0 445:37.0 447:68.0 449:40.0 452:39.0 454:20.0 456:14.0 457:32.0 458:25.0 462:31.0 463:32.0 465:35.0 466:41.0 467:30.0 469:24.0 470:43.0 474:38.0 478:22.0 480:12.0 482:30.0 484:46.0 485:34.0 487:19.0 488:43.0 489:47.0 490:32.0 492:30.0 494:37.0 496:21.0 500:21.0	6106	C00123	ROHFNLRQFUQHCH-YFKPBYRVSA-N
lanosterol	1129573	393	133475	85:152.0 89:169.0 90:94.0 91:1921.0 92:19.0 93:2077.0 94:52.0 95:3842.0 97:516.0 99:52.0 105:2219.0 106:12.0 107:1700.0 108:346.0 109:4194.0 110:216.0 111:445.0 112:84.0 113:122.0 114:51.0 115:253.0 116:154.0 117:525.0 118:169.0 119:2072.0 120:355.0 121:1946.0 122:369.0 123:1151.0 124:169.0 125:51.0 128:314.0 129:1491.0 130:162.0 131:1128.0 132:215.0 133:1272.0 134:213.0 135:1731.0 136:294.0 137:645.0 138:41.0 139:57.0 140:40.0 141:229.0 142:214.0 143:718.0 144:239.0 145:1267.0 146:155.0 147:701.0 149:600.0 151:191.0 152:97.0 153:92.0 154:90.0 155:215.0 156:204.0 157:861.0 158:240.0 159:1060.0 160:358.0 161:1080.0 162:220.0 163:528.0 164:36.0 165:229.0 167:58.0 168:73.0 169:213.0 170:137.0 171:598.0 172:150.0 173:934.0 174:83.0 175:712.0 176:148.0 177:193.0 178:108.0 179:107.0 180:31.0 181:86.0 182:62.0 183:118.0 185:465.0 186:137.0 187:1184.0 188:238.0 189:946.0 190:270.0 191:89.0 192:140.0 194:34.0 195:40.0 196:18.0 197:106.0 198:100.0 199:451.0 200:119.0 201:580.0 202:23.0 203:433.0 204:123.0 205:121.0 206:67.0 207:283.0 208:105.0 211:234.0 212:123.0 213:475.0 214:252.0 215:696.0 216:104.0 217:213.0 218:36.0 219:81.0 220:14.0 221:98.0 224:21.0 225:214.0 226:61.0 227:651.0 228:175.0 229:361.0 230:37.0 231:129.0 234:41.0 235:32.0 236:31.0 238:29.0 239:93.0 240:66.0 241:1045.0 242:258.0 243:298.0 244:112.0 246:38.0 247:25.0 253:99.0 255:518.0 256:141.0 257:232.0 258:15.0 260:20.0 262:24.0 266:52.0 268:28.0 269:222.0 270:94.0 272:106.0 273:99.0 277:31.0 278:20.0 281:140.0 282:57.0 283:217.0 284:44.0 285:68.0 286:55.0 290:23.0 291:30.0 293:23.0 294:19.0 295:89.0 296:10.0 297:49.0 298:13.0 301:31.0 302:43.0 304:26.0 306:56.0 307:23.0 309:131.0 310:51.0 311:228.0 312:12.0 315:41.0 317:40.0 318:23.0 319:60.0 323:137.0 329:57.0 330:32.0 331:90.0 333:32.0 335:33.0 338:57.0 341:11.0 345:46.0 346:9.0 347:19.0 350:79.0 351:34.0 352:8.0 353:35.0 354:7.0 355:18.0 358:18.0 360:58.0 361:32.0 362:14.0 363:7.0 366:39.0 367:23.0 368:33.0 369:20.0 376:34.0 377:46.0 379:46.0 380:45.0 381:12.0 384:36.0 386:50.0 387:22.0 388:14.0 389:32.0 392:130.0 393:2643.0 394:1284.0 395:228.0 397:33.0 399:21.0 400:13.0 401:21.0 402:27.0 405:29.0 406:23.0 407:37.0 409:56.0 410:37.0 413:60.0 414:45.0 415:56.0 416:43.0 417:33.0 418:26.0 427:33.0 428:40.0 429:43.0 430:28.0 431:8.0 433:24.0 435:28.0 436:6.0 437:18.0 438:50.0 440:16.0 441:37.0 442:13.0 445:30.0 447:26.0 449:21.0 450:23.0 451:45.0 452:12.0 453:31.0 454:23.0 455:13.0 459:18.0 465:16.0 466:15.0 470:24.0 472:20.0 475:35.0 476:42.0 478:14.0 479:14.0 482:86.0 483:651.0 484:412.0 485:229.0 486:75.0 487:15.0 491:31.0 492:16.0 493:28.0 495:17.0 497:105.0 498:563.0 499:324.0 500:63.0	246983	C01724	CAHGCLMLTWQZNJ-BQNIITSRSA-N
lactulose	929908	204	6432	85:15.0 86:83.0 89:320.0 93:71.0 96:35.0 99:179.0 100:35.0 101:517.0 103:2907.0 104:50.0 105:154.0 109:103.0 113:221.0 114:90.0 115:12.0 116:235.0 117:787.0 118:124.0 124:47.0 126:14.0 129:3378.0 130:406.0 131:445.0 133:426.0 134:88.0 136:23.0 137:31.0 139:22.0 141:191.0 143:655.0 144:48.0 145:261.0 147:4074.0 148:387.0 149:168.0 150:56.0 153:61.0 155:144.0 156:88.0 157:219.0 158:34.0 159:34.0 161:51.0 162:42.0 163:276.0 164:10.0 165:73.0 167:70.0 168:35.0 169:1317.0 170:103.0 172:99.0 173:19.0 174:4.0 175:63.0 177:85.0 178:72.0 180:242.0 181:449.0 182:138.0 183:138.0 184:24.0 185:31.0 188:41.0 189:798.0 190:172.0 191:2818.0 192:581.0 193:307.0 194:116.0 195:51.0 196:57.0 197:76.0 199:53.0 203:114.0 204:10246.0 205:2139.0 206:990.0 207:267.0 208:215.0 209:272.0 211:77.0 212:32.0 215:60.0 217:2347.0 218:573.0 219:261.0 220:25.0 222:119.0 224:11.0 227:117.0 229:80.0 230:98.0 231:56.0 232:155.0 233:196.0 234:30.0 237:54.0 240:77.0 241:39.0 242:20.0 243:592.0 244:179.0 245:245.0 246:115.0 247:60.0 248:25.0 249:41.0 251:133.0 253:15.0 254:96.0 255:12.0 256:35.0 257:199.0 258:37.0 259:148.0 260:6.0 261:14.0 263:51.0 265:29.0 266:10.0 267:26.0 269:21.0 270:65.0 271:369.0 272:65.0 273:60.0 275:19.0 279:6.0 280:3.0 281:362.0 283:113.0 285:227.0 286:72.0 287:23.0 290:20.0 291:107.0 292:107.0 293:31.0 301:15.0 303:63.0 304:39.0 305:220.0 306:101.0 307:67.0 314:23.0 315:29.0 317:72.0 318:16.0 319:64.0 320:55.0 323:44.0 324:11.0 325:119.0 326:9.0 327:44.0 328:24.0 329:19.0 331:53.0 333:75.0 334:5.0 335:9.0 336:24.0 338:1.0 339:20.0 341:213.0 342:117.0 345:43.0 346:20.0 347:51.0 351:1.0 355:76.0 356:5.0 357:48.0 359:39.0 360:25.0 361:1224.0 362:513.0 363:244.0 368:3.0 373:1.0 375:134.0 376:48.0 385:98.0 387:6.0 388:33.0 403:11.0 407:36.0 409:27.0 416:40.0 418:1.0 422:10.0 425:24.0 429:39.0 431:59.0 433:25.0 451:46.0 461:27.0 462:5.0 475:36.0 476:8.0 477:7.0 491:25.0	11333	C07064	JCQLYHFGKNRPGE-FCVZTGTOSA-N
lactic acid	219848	191	46123	86:16619.0 87:146789.0 88:203478.0 89:44021.0 90:4589.0 91:5399.0 92:2326.0 93:2115.0 94:10118.0 95:3417.0 96:954.0 97:589.0 99:12540.0 100:2928.0 101:119286.0 102:104206.0 103:90957.0 104:16144.0 105:36142.0 106:5020.0 107:5840.0 108:885.0 109:791.0 110:2194.0 113:11122.0 114:2567.0 115:74843.0 116:33695.0 117:2428105.0 118:268597.0 119:128879.0 120:10300.0 121:3135.0 122:950.0 123:1352.0 124:1118.0 125:1588.0 128:1142.0 129:49175.0 130:15401.0 131:159474.0 132:29340.0 133:353340.0 134:56222.0 135:30047.0 136:3253.0 137:1406.0 138:630.0 139:477.0 140:399.0 142:473.0 143:2299.0 144:1095.0 145:3956.0 146:2522.0 147:3026035.0 148:488814.0 149:270566.0 150:28934.0 151:10422.0 152:1859.0 153:1021.0 154:840.0 155:910.0 156:841.0 157:1313.0 158:4557.0 159:2898.0 160:1302.0 161:2379.0 162:1236.0 163:2966.0 164:1544.0 165:1438.0 166:1846.0 167:1348.0 168:1127.0 169:902.0 170:1137.0 171:689.0 172:951.0 173:1093.0 175:20722.0 176:4388.0 177:2406.0 178:804.0 179:708.0 180:559.0 181:418.0 182:276.0 183:256.0 184:1871.0 185:490.0 186:361.0 187:430.0 188:254.0 190:306709.0 191:497472.0 192:112449.0 193:42542.0 194:6240.0 195:1556.0 196:556.0 197:353.0 198:329.0 199:1851.0 200:552.0 201:753.0 202:667.0 203:17991.0 204:3949.0 205:2234.0 206:972.0 207:536.0 208:748.0 209:776.0 210:765.0 211:798.0 212:754.0 213:529.0 214:369.0 215:376.0 216:282.0 217:2223.0 218:1134.0 219:120411.0 220:23540.0 221:9827.0 222:1357.0 223:234.0 224:118.0 225:100.0 226:113.0 227:140.0 228:117.0 229:127.0 230:135.0 231:57.0 232:162.0 233:599.0 235:139.0 236:33.0 237:136.0 238:148.0 239:110.0 240:143.0 241:151.0 242:157.0 243:123.0 244:89.0 245:79.0 246:103.0 247:78.0 248:103.0 250:75.0 251:50.0 252:66.0 253:98.0 254:42.0 255:57.0 256:108.0 257:81.0 258:89.0 259:87.0 260:87.0 261:82.0 262:82.0 263:66.0 264:49.0 265:34.0 266:72.0 267:71.0 268:89.0 269:76.0 271:76.0 272:113.0 273:47.0 274:75.0 275:98.0 276:93.0 277:81.0 278:60.0 279:60.0 280:88.0 281:96.0 282:70.0 283:92.0 284:49.0 285:88.0 286:99.0 287:101.0 288:94.0 289:58.0 290:79.0 291:106.0 292:106.0 293:111.0 294:87.0 295:100.0 296:118.0 297:101.0 298:115.0 299:96.0 300:103.0 301:106.0 302:97.0 303:83.0 304:100.0 305:102.0 306:111.0 307:127.0 308:121.0 309:102.0 310:111.0 311:87.0 312:94.0 313:97.0 314:101.0 315:83.0 316:105.0 317:100.0 318:98.0 319:73.0 320:93.0 321:85.0 322:80.0 323:68.0 324:82.0 325:61.0 326:68.0 327:73.0 328:79.0 329:95.0 330:111.0 331:103.0 332:49.0 333:70.0 334:80.0 335:98.0 336:97.0 337:111.0 338:103.0 339:87.0 340:86.0 341:105.0 342:103.0 343:96.0 344:70.0 345:89.0 346:106.0 347:85.0 348:123.0 349:75.0 350:101.0 351:113.0 352:115.0 353:108.0 354:78.0 355:104.0 356:35.0 357:91.0 358:76.0 359:78.0 360:100.0 361:72.0 362:87.0 363:101.0 364:100.0 365:101.0 366:99.0 367:83.0 368:75.0 369:100.0 370:101.0 371:108.0 372:64.0 373:92.0 374:100.0 375:101.0 376:101.0 377:103.0 378:83.0 379:64.0 380:91.0 381:110.0 382:121.0 383:118.0 384:75.0 385:110.0 386:103.0 387:100.0 388:106.0 389:97.0 390:89.0 391:107.0 392:98.0 393:103.0 394:99.0 395:101.0 396:100.0 397:93.0 398:103.0 399:99.0 400:111.0 401:99.0 402:102.0 403:60.0 404:84.0 405:99.0 406:106.0 407:108.0 408:100.0 409:100.0 410:102.0 411:95.0 412:70.0 413:95.0 414:100.0 415:101.0 416:107.0 417:95.0 418:86.0 419:75.0 420:76.0 421:88.0 422:93.0 423:85.0 424:62.0 425:83.0 426:86.0 427:77.0 428:102.0 429:96.0 430:99.0 431:95.0 432:81.0 433:77.0 434:97.0 435:97.0 436:96.0 437:96.0 438:87.0 439:99.0 440:103.0 441:117.0 442:85.0 443:92.0 444:85.0 445:91.0 446:104.0 447:85.0 448:97.0 449:86.0 450:86.0 451:81.0 452:97.0 453:91.0 454:92.0 455:100.0 456:85.0 457:103.0 458:98.0 459:69.0 460:99.0 461:96.0 462:91.0 463:68.0 464:83.0 465:94.0 466:93.0 467:99.0 468:61.0 469:55.0 470:71.0 471:107.0 472:97.0 473:76.0 474:93.0 475:87.0 476:88.0 477:82.0 478:74.0 479:59.0 480:117.0 481:120.0 482:88.0 483:87.0 484:93.0 485:73.0 486:87.0 487:70.0 488:63.0 489:90.0 490:80.0 491:81.0 492:81.0 493:71.0 494:100.0 495:85.0 496:87.0 497:94.0 498:72.0 499:81.0 500:92.0	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
kynurenic acid	726186	231	119053	85:781.0 86:1357.0 87:2492.0 88:5156.0 89:8929.0 90:1258.0 91:2822.0 92:862.0 93:1829.0 94:778.0 97:206.0 98:494.0 99:2711.0 100:5342.0 101:5061.0 102:2351.0 103:4503.0 104:1702.0 105:4045.0 106:602.0 107:467.0 108:840.0 109:259.0 110:618.0 112:77.0 113:2061.0 114:5278.0 115:19413.0 116:5389.0 117:3059.0 118:859.0 119:2308.0 120:604.0 121:700.0 122:3920.0 123:620.0 124:82.0 125:88.0 126:859.0 127:5496.0 128:4252.0 129:2312.0 130:7007.0 131:6317.0 132:1888.0 133:4529.0 134:1027.0 135:728.0 136:134.0 137:718.0 139:221.0 140:5172.0 141:2340.0 142:3249.0 143:4592.0 144:7873.0 145:4417.0 146:1737.0 147:5877.0 148:1499.0 150:112.0 151:258.0 152:2492.0 153:270.0 154:1147.0 155:556.0 156:3861.0 157:1525.0 158:7568.0 159:2894.0 160:1533.0 161:140.0 162:340.0 163:87.0 164:51.0 166:54.0 167:260.0 168:439.0 169:627.0 170:3758.0 171:993.0 172:3506.0 173:1488.0 174:584.0 175:115.0 176:186.0 177:106.0 182:90.0 183:303.0 184:2339.0 185:1786.0 186:10156.0 187:2118.0 188:1597.0 189:429.0 190:295.0 192:51.0 193:116.0 196:185.0 197:144.0 198:760.0 199:604.0 200:6803.0 201:1781.0 202:8375.0 203:1501.0 204:959.0 206:59.0 208:72.0 210:130.0 211:96.0 212:257.0 213:427.0 214:9766.0 215:3199.0 216:14109.0 217:8804.0 218:3070.0 219:791.0 220:248.0 221:30.0 222:13.0 224:65.0 226:73.0 227:93.0 228:388.0 229:938.0 230:2698.0 231:78816.0 232:17646.0 233:4266.0 234:271.0 235:74.0 240:35.0 241:39.0 242:579.0 243:450.0 244:1933.0 245:4723.0 246:3701.0 247:757.0 248:69.0 250:21.0 251:28.0 254:17.0 255:30.0 256:175.0 257:89.0 258:1178.0 259:403.0 260:506.0 261:335.0 263:20.0 272:1323.0 273:397.0 274:3763.0 275:1127.0 276:444.0 277:126.0 280:28.0 283:33.0 284:124.0 285:114.0 286:837.0 287:920.0 288:17273.0 289:12196.0 290:10670.0 291:3169.0 292:912.0 293:191.0 298:16.0 301:11.0 302:1899.0 303:1579.0 304:26467.0 305:10941.0 306:4016.0 307:954.0 308:198.0 309:40.0 316:886.0 317:2795.0 318:65275.0 319:22584.0 320:8040.0 321:1571.0 322:310.0 323:38.0 330:37.0 331:106.0 332:2755.0 333:5239.0 334:1884.0 335:392.0 336:130.0 337:22.0 341:16.0 401:37.0 402:10.0 482:15.0	3845	C01717	HCZHHEIFKROPDY-UHFFFAOYSA-N
ketohexose	627414	307	16813	86:98.0 89:2433.0 90:52.0 100:571.0 103:21582.0 104:1949.0 105:850.0 110:64.0 113:20.0 114:86.0 117:1212.0 142:44.0 163:412.0 164:32.0 172:447.0 173:138.0 174:51.0 184:57.0 189:815.0 190:116.0 197:21.0 200:10.0 201:114.0 202:65.0 205:222.0 214:112.0 216:35.0 217:8093.0 218:1576.0 219:397.0 220:34.0 221:96.0 225:24.0 244:27.0 256:36.0 261:19.0 262:14.0 263:50.0 275:42.0 277:708.0 278:223.0 279:88.0 280:35.0 282:71.0 287:88.0 288:35.0 289:13.0 290:7.0 292:4.0 306:31.0 307:3070.0 308:838.0 309:356.0 310:48.0 316:22.0 328:12.0 335:33.0 341:21.0 345:2.0 360:10.0 364:260.0 365:33.0 366:5.0 378:14.0 387:14.0 399:2.0 401:2.0 435:3.0 444:13.0 475:2.0 481:16.0	439312	C00795	BJHIKXHVCXFQLS-PUFIMZNGSA-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
isopentadecanoic acid	663518	117	127681	88:64.0 89:228.0 90:112.0 93:421.0 94:37.0 95:953.0 97:1254.0 98:617.0 103:1227.0 104:260.0 105:933.0 106:108.0 107:336.0 109:322.0 110:82.0 111:698.0 112:162.0 115:294.0 116:1395.0 117:19993.0 118:1820.0 119:895.0 120:86.0 124:16.0 125:222.0 126:32.0 129:10417.0 130:1111.0 131:2939.0 132:4123.0 133:1561.0 134:214.0 135:308.0 137:11.0 139:49.0 143:980.0 145:2590.0 146:288.0 147:2838.0 153:44.0 154:217.0 155:44.0 157:296.0 159:203.0 160:150.0 163:232.0 167:119.0 171:216.0 172:102.0 173:279.0 177:107.0 181:35.0 183:215.0 185:313.0 187:240.0 188:104.0 189:468.0 191:196.0 192:256.0 195:97.0 200:44.0 201:494.0 204:767.0 206:622.0 207:174.0 211:44.0 212:11.0 213:19.0 215:55.0 216:32.0 218:110.0 220:89.0 221:54.0 222:82.0 223:42.0 224:43.0 227:32.0 229:405.0 230:229.0 235:11.0 236:22.0 241:82.0 242:40.0 243:37.0 244:9.0 247:31.0 255:71.0 256:120.0 257:383.0 259:112.0 261:26.0 264:14.0 266:39.0 271:76.0 273:40.0 274:46.0 280:22.0 281:33.0 282:30.0 283:36.0 285:69.0 290:21.0 291:38.0 292:72.0 298:85.0 299:1951.0 300:537.0 301:175.0 304:46.0 305:129.0 306:47.0 313:24.0 314:117.0 315:24.0 321:243.0 322:233.0 330:7.0 331:50.0 333:22.0 343:32.0 347:14.0 348:28.0 354:8.0 355:37.0 357:24.0 372:7.0 375:12.0 405:16.0 409:39.0 417:15.0 419:47.0 422:79.0 423:19.0 425:25.0 427:8.0 429:30.0 439:28.0 443:22.0 449:8.0 453:19.0 455:7.0 457:28.0 463:22.0 465:12.0 467:14.0 479:11.0 480:27.0 497:19.0 499:23.0	151014		ZOCYQVNGROEVLU-UHFFFAOYSA-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
isoheptadecanoic acid NIST	737927	117	46259	106:2.0 109:94.0 110:4.0 116:147.0 117:3332.0 118:314.0 119:40.0 123:26.0 129:1169.0 130:186.0 132:1191.0 145:553.0 146:26.0 153:14.0 157:54.0 159:6.0 185:96.0 199:5.0 202:14.0 215:4.0 216:2.0 228:16.0 231:24.0 241:9.0 244:76.0 254:4.0 257:12.0 283:12.0 286:2.0 290:3.0 293:18.0 296:8.0 298:5.0 299:4.0 300:5.0 304:3.0 306:17.0 310:4.0 319:20.0 326:11.0 327:92.0 328:163.0 335:10.0 336:2.0 342:22.0 343:12.0 353:35.0 354:13.0 355:6.0 366:14.0 370:8.0 379:3.0 380:4.0 388:8.0 393:2.0 402:9.0 416:3.0 417:1.0 420:1.0 423:4.0 431:11.0 451:17.0 455:4.0 466:11.0 468:3.0 490:1.0 492:1.0	164860		IIUXHTGBZYEGHI-UHFFFAOYSA-N
inositol-4-monophosphate	845976	315	4759	100:40.0 104:35.0 107:57.0 113:34.0 117:5.0 128:7.0 129:318.0 133:192.0 137:66.0 142:185.0 143:288.0 144:3.0 147:3716.0 148:705.0 150:3.0 151:84.0 153:82.0 155:66.0 156:40.0 158:31.0 159:5.0 163:11.0 164:91.0 166:55.0 167:35.0 168:65.0 169:49.0 173:33.0 177:50.0 178:26.0 180:12.0 181:79.0 182:9.0 183:29.0 189:11.0 190:133.0 191:543.0 192:52.0 194:70.0 195:10.0 196:25.0 201:25.0 207:133.0 209:68.0 211:490.0 212:79.0 213:19.0 214:48.0 215:71.0 216:35.0 217:1170.0 218:327.0 221:126.0 222:38.0 224:15.0 225:180.0 226:7.0 227:127.0 228:39.0 229:66.0 230:193.0 231:29.0 236:58.0 237:49.0 239:45.0 240:38.0 241:5.0 243:323.0 244:15.0 245:84.0 246:139.0 253:20.0 254:6.0 255:162.0 256:81.0 258:39.0 261:24.0 264:18.0 265:118.0 266:36.0 268:3.0 269:26.0 270:53.0 272:9.0 273:1.0 274:6.0 277:7.0 278:7.0 281:72.0 282:31.0 283:37.0 285:79.0 286:47.0 287:27.0 288:15.0 289:13.0 291:49.0 292:24.0 293:18.0 294:13.0 295:23.0 297:52.0 298:63.0 299:2637.0 300:834.0 301:353.0 302:86.0 303:23.0 304:53.0 305:215.0 306:40.0 307:48.0 308:38.0 309:6.0 313:82.0 314:62.0 315:2011.0 316:590.0 317:361.0 318:2102.0 319:684.0 320:271.0 321:104.0 322:25.0 324:14.0 325:15.0 329:11.0 330:26.0 331:31.0 332:15.0 333:13.0 334:23.0 340:5.0 341:30.0 342:50.0 343:182.0 344:98.0 345:138.0 346:41.0 347:34.0 348:24.0 349:19.0 352:23.0 354:6.0 355:70.0 356:46.0 357:79.0 358:31.0 359:31.0 360:38.0 367:12.0 368:6.0 369:54.0 370:10.0 371:3.0 372:18.0 373:114.0 374:72.0 375:71.0 383:10.0 385:24.0 386:86.0 387:796.0 388:329.0 389:501.0 390:208.0 391:142.0 392:43.0 393:5.0 394:12.0 398:15.0 401:15.0 406:6.0 407:10.0 409:6.0 416:42.0 417:33.0 418:59.0 419:49.0 420:27.0 424:24.0 426:3.0 429:69.0 430:44.0 431:34.0 432:116.0 433:163.0 434:65.0 435:66.0 436:17.0 440:22.0 441:25.0 442:9.0 443:30.0 445:9.0 446:34.0 448:35.0 450:37.0 451:27.0 453:12.0 454:21.0 455:31.0 456:23.0 457:22.0 459:13.0 460:20.0 462:23.0 465:6.0 466:7.0 467:13.0 468:14.0 470:109.0 471:68.0 472:53.0 475:15.0 476:7.0 480:24.0 483:3.0 486:6.0 489:10.0 492:13.0 493:7.0 494:14.0 500:7.0	440043	C03546	INAPMGSXUVUWAF-GFWFORPUSA-N
inosine	897434	230	84524	85:1568.0 86:780.0 87:1166.0 88:560.0 89:1904.0 91:15501.0 92:2918.0 93:6326.0 94:1647.0 95:2401.0 97:1081.0 98:220.0 99:1165.0 100:804.0 101:3341.0 102:808.0 103:15276.0 104:2320.0 105:6001.0 106:3197.0 107:1491.0 108:2478.0 109:746.0 110:1136.0 111:1921.0 112:413.0 113:1448.0 114:353.0 115:3043.0 116:2998.0 117:9407.0 118:1635.0 119:4572.0 120:1119.0 121:826.0 122:365.0 123:390.0 124:342.0 125:560.0 126:410.0 127:944.0 128:745.0 129:6916.0 130:1540.0 131:5401.0 132:1978.0 133:6175.0 134:1052.0 135:1120.0 136:222.0 137:272.0 138:1040.0 139:344.0 140:191.0 141:849.0 142:811.0 143:2861.0 144:777.0 145:2410.0 146:921.0 147:12798.0 148:2083.0 149:1405.0 150:419.0 151:246.0 152:120.0 153:663.0 154:185.0 155:440.0 156:241.0 157:1526.0 158:407.0 159:1184.0 160:321.0 161:428.0 162:405.0 163:457.0 164:145.0 165:346.0 166:1117.0 167:411.0 168:208.0 169:2730.0 170:519.0 171:882.0 173:691.0 174:54.0 175:375.0 176:164.0 177:435.0 178:113.0 179:219.0 180:252.0 181:424.0 182:97.0 183:269.0 185:224.0 187:237.0 189:984.0 190:216.0 191:464.0 192:533.0 193:8163.0 194:1429.0 195:390.0 196:128.0 197:189.0 198:108.0 199:326.0 200:119.0 201:222.0 202:120.0 203:192.0 204:365.0 205:434.0 206:405.0 207:1541.0 208:616.0 209:2943.0 210:178.0 211:105.0 212:99.0 213:151.0 215:648.0 216:149.0 217:14712.0 218:2569.0 219:1558.0 220:193.0 221:491.0 222:49.0 223:102.0 224:30.0 225:64.0 226:46.0 227:82.0 229:294.0 230:10605.0 231:2623.0 232:1108.0 233:219.0 234:54.0 235:174.0 236:65.0 237:4677.0 238:892.0 239:211.0 241:29.0 242:28.0 243:3063.0 244:783.0 245:7719.0 246:1654.0 247:734.0 248:192.0 249:188.0 250:21.0 251:82.0 252:42.0 254:26.0 257:230.0 258:750.0 259:3915.0 260:723.0 261:413.0 262:30.0 263:135.0 265:906.0 266:226.0 267:276.0 268:37.0 276:34.0 278:44.0 279:101.0 280:1223.0 281:4422.0 282:1184.0 283:433.0 284:94.0 291:143.0 292:91.0 293:26.0 294:88.0 295:35.0 296:32.0 299:31.0 305:29.0 306:92.0 307:1260.0 308:271.0 309:291.0 310:14.0 311:66.0 312:10.0 317:31.0 318:22.0 319:64.0 320:133.0 321:116.0 322:119.0 323:779.0 324:199.0 326:11.0 327:15.0 331:13.0 333:103.0 335:325.0 336:60.0 337:52.0 338:133.0 339:61.0 347:48.0 348:564.0 349:219.0 350:68.0 351:53.0 361:52.0 362:25.0 363:184.0 364:62.0 366:9.0 377:55.0 379:48.0 394:15.0 395:329.0 396:139.0 397:11.0 424:12.0 437:5.0 452:49.0 453:187.0 454:90.0 465:36.0 466:74.0 467:21.0 468:21.0 469:23.0	6021	C00294	UGQMRVRMYYASKQ-KQYNXXCUSA-N
indole-3-propionic acid	732249	202	112556	87:70.0 88:158.0 89:68.0 90:41.0 91:71.0 92:64.0 95:39.0 97:42.0 98:35.0 99:26.0 100:39.0 101:366.0 102:341.0 103:158.0 105:171.0 106:49.0 107:35.0 110:22.0 112:28.0 115:425.0 116:1095.0 117:386.0 118:130.0 119:72.0 120:57.0 121:56.0 122:61.0 125:26.0 126:56.0 128:201.0 129:687.0 130:640.0 131:205.0 132:135.0 133:93.0 134:96.0 135:71.0 136:49.0 138:51.0 140:47.0 141:68.0 142:207.0 143:295.0 144:241.0 145:308.0 146:90.0 147:753.0 149:66.0 150:55.0 151:41.0 153:47.0 155:49.0 156:195.0 158:68.0 159:99.0 160:163.0 161:79.0 163:41.0 165:39.0 167:39.0 168:38.0 169:99.0 170:310.0 171:99.0 172:150.0 173:63.0 174:112.0 176:37.0 177:29.0 179:36.0 182:67.0 183:70.0 184:201.0 185:101.0 186:241.0 187:89.0 189:79.0 190:28.0 198:83.0 199:65.0 200:716.0 201:143.0 202:18044.0 203:3036.0 204:772.0 205:133.0 207:56.0 214:59.0 215:553.0 216:280.0 218:42.0 222:18.0 223:31.0 226:39.0 227:39.0 228:60.0 229:33.0 232:29.0 233:21.0 234:19.0 235:49.0 236:45.0 237:36.0 238:55.0 239:52.0 240:27.0 241:45.0 242:49.0 244:85.0 247:32.0 249:28.0 254:14.0 256:33.0 257:30.0 259:27.0 260:49.0 263:25.0 264:36.0 265:28.0 266:24.0 267:32.0 268:33.0 270:26.0 273:17.0 274:21.0 276:31.0 277:26.0 279:26.0 286:24.0 288:12.0 289:41.0 290:22.0 291:18.0 292:19.0 293:35.0 294:28.0 295:33.0 301:46.0 302:36.0 303:27.0 306:22.0 307:23.0 310:30.0 313:20.0 315:27.0 316:28.0 323:37.0 326:33.0 327:21.0 328:40.0 332:42.0 333:1256.0 334:580.0 335:210.0 336:92.0 337:24.0 338:41.0 339:30.0 340:25.0 341:32.0 343:14.0 347:21.0 350:25.0 351:39.0 354:49.0 355:24.0 356:25.0 361:32.0 363:25.0 370:50.0 376:33.0 389:24.0 392:28.0 396:15.0 402:24.0 403:15.0 406:32.0 408:23.0 410:27.0 411:32.0 413:21.0 415:19.0 417:41.0 419:35.0 423:34.0 426:38.0 427:34.0 428:17.0 432:30.0 433:23.0 434:20.0 436:37.0 438:41.0 439:20.0 440:34.0 442:37.0 443:28.0 445:51.0 446:32.0 448:35.0 449:32.0 450:35.0 451:20.0 452:42.0 454:27.0 456:62.0 457:29.0 458:42.0 460:23.0 461:25.0 464:34.0 466:18.0 467:35.0 470:17.0 471:42.0 472:42.0 475:43.0 481:29.0 482:25.0 484:25.0 487:44.0 493:38.0 495:34.0 497:27.0 498:32.0 499:22.0	3744		GOLXRNDWAUTYKT-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
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
hydroquinone	422583	239	16709	85:15.0 86:19.0 88:14.0 91:275.0 94:176.0 95:72.0 96:114.0 97:3.0 98:65.0 110:71.0 112:755.0 113:60.0 120:6.0 123:15.0 124:34.0 130:1.0 134:225.0 135:23.0 138:35.0 140:20.0 144:12.0 147:267.0 167:13.0 174:41.0 182:51.0 196:25.0 211:51.0 212:37.0 223:305.0 224:15.0 225:20.0 237:5.0 239:2779.0 240:576.0 241:199.0 254:1651.0 255:346.0 256:81.0 258:5.0 261:4.0 299:12.0 301:9.0 316:15.0 327:20.0 333:7.0 337:3.0 347:23.0 385:7.0 394:1.0 409:7.0 419:3.0 434:10.0 451:3.0 458:7.0 461:5.0	785	C00530	QIGBRXMKCJKVMJ-UHFFFAOYSA-N
homoserine	443878	218	2849	101:66.0 102:400.0 103:4169.0 104:311.0 105:88.0 108:5.0 113:20.0 114:56.0 115:64.0 116:6.0 117:924.0 118:50.0 125:1.0 128:3071.0 129:503.0 130:734.0 131:345.0 132:149.0 133:513.0 134:269.0 135:55.0 139:3.0 140:11.0 141:19.0 145:11.0 146:159.0 147:1347.0 148:40.0 149:294.0 157:459.0 158:17.0 159:17.0 172:20.0 177:38.0 180:8.0 184:17.0 185:46.0 191:9.0 199:4.0 200:1.0 202:287.0 204:73.0 208:3.0 216:33.0 217:9.0 218:3547.0 219:769.0 220:483.0 221:25.0 230:115.0 231:60.0 237:1.0 247:163.0 254:6.0 264:1.0 266:15.0 292:97.0 294:8.0 299:29.0 300:28.0 317:12.0 327:2.0 335:1.0 347:2.0 374:15.0 386:1.0 421:11.0 424:3.0 435:18.0 455:2.0 460:1.0 468:10.0 477:7.0 484:18.0	12647	C00263	UKAUYVFTDYCKQA-VKHMYHEASA-N
homocystine	874865	128	2786	85:58.0 87:20.0 88:504.0 89:93.0 91:89.0 94:14.0 100:924.0 101:447.0 102:115.0 103:1568.0 104:115.0 107:34.0 108:14.0 110:41.0 112:98.0 113:23.0 114:484.0 115:132.0 116:34.0 117:946.0 118:171.0 119:35.0 126:15.0 128:10523.0 129:2584.0 130:634.0 131:361.0 132:23.0 133:451.0 134:29.0 142:4.0 143:6.0 144:24.0 145:41.0 146:130.0 147:2201.0 148:453.0 149:191.0 153:17.0 158:137.0 159:48.0 160:3354.0 161:606.0 162:281.0 163:11.0 165:56.0 170:3.0 172:66.0 173:34.0 174:236.0 176:37.0 180:19.0 183:43.0 184:13.0 186:56.0 187:51.0 188:431.0 189:334.0 190:94.0 192:4.0 194:9.0 200:11.0 202:442.0 203:177.0 204:346.0 205:357.0 206:150.0 214:2.0 215:18.0 216:54.0 217:224.0 218:361.0 219:1600.0 220:326.0 221:195.0 222:25.0 223:12.0 229:26.0 230:348.0 231:118.0 232:318.0 233:16.0 234:44.0 236:14.0 243:156.0 244:227.0 245:268.0 246:314.0 247:42.0 248:24.0 249:30.0 250:3.0 251:3.0 252:15.0 254:21.0 261:28.0 262:85.0 263:29.0 272:1.0 274:19.0 276:38.0 277:463.0 278:835.0 279:221.0 280:73.0 281:62.0 290:29.0 295:4.0 300:21.0 301:25.0 304:13.0 308:23.0 309:13.0 312:17.0 314:18.0 315:20.0 316:24.0 317:35.0 324:1.0 330:23.0 333:40.0 336:6.0 337:12.0 339:7.0 340:4.0 342:2.0 347:4.0 352:6.0 356:13.0 357:14.0 359:2.0 375:9.0 376:15.0 385:11.0 387:10.0 394:4.0 403:14.0 406:14.0 407:2.0 410:3.0 414:4.0 417:3.0 424:1.0 427:13.0 432:1.0 434:7.0 436:13.0 439:5.0 445:36.0 447:6.0 457:6.0 463:15.0 467:7.0 477:15.0 478:5.0 479:11.0 485:24.0 487:5.0 492:21.0 493:5.0 495:5.0	10010	C01817	ZTVZLYBCZNMWCF-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
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
hexadecylglycerol NIST	867593	205	100721	85:8744.0 86:578.0 87:1216.0 88:1214.0 89:4931.0 90:533.0 91:781.0 92:44.0 93:250.0 94:167.0 95:1193.0 96:711.0 97:3878.0 98:905.0 99:2281.0 100:306.0 101:7992.0 102:907.0 103:12467.0 104:903.0 105:1844.0 106:137.0 107:212.0 108:203.0 109:527.0 110:203.0 111:1123.0 112:450.0 113:823.0 115:2952.0 116:5985.0 117:34930.0 118:3298.0 119:2669.0 120:178.0 121:191.0 122:110.0 123:209.0 124:134.0 125:609.0 126:225.0 127:198.0 129:6387.0 130:12702.0 131:12726.0 132:2986.0 133:19640.0 134:2196.0 135:1231.0 136:122.0 137:62.0 138:70.0 139:194.0 140:115.0 141:94.0 142:57.0 143:232.0 144:97.0 145:975.0 146:227.0 147:28651.0 148:4580.0 149:3947.0 150:468.0 151:229.0 152:29.0 153:43.0 154:40.0 155:156.0 156:34.0 157:66.0 158:78.0 159:246.0 160:97.0 161:162.0 163:293.0 165:65.0 166:53.0 168:24.0 169:131.0 172:23.0 173:62.0 174:112.0 175:1798.0 176:379.0 177:1400.0 178:172.0 179:87.0 181:89.0 184:45.0 185:62.0 186:42.0 187:18.0 188:59.0 189:583.0 190:94.0 191:195.0 192:52.0 193:73.0 195:47.0 199:37.0 203:129.0 204:2333.0 205:27199.0 206:5194.0 207:2057.0 208:208.0 209:70.0 210:15.0 212:16.0 216:20.0 218:93.0 219:79.0 220:56.0 221:170.0 222:110.0 223:102.0 227:19.0 234:38.0 239:52.0 240:26.0 241:40.0 243:16.0 245:14.0 251:47.0 252:19.0 253:154.0 254:52.0 260:32.0 262:51.0 263:58.0 271:15.0 272:26.0 280:149.0 281:73.0 282:36.0 287:13.0 290:22.0 296:28.0 297:25.0 299:106.0 307:14.0 312:66.0 313:707.0 314:294.0 315:112.0 326:24.0 329:15.0 330:14.0 333:19.0 342:18.0 344:25.0 352:14.0 354:17.0 355:126.0 356:178.0 357:164.0 358:31.0 359:37.0 362:25.0 364:97.0 370:144.0 371:116.0 372:36.0 374:23.0 375:22.0 376:19.0 388:21.0 390:16.0 395:22.0 402:23.0 426:19.0 444:30.0 445:127.0 446:66.0 447:56.0	72733	C13859	OOWQBDFWEXAXPB-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
guanosine	954962	324	1966	85:1543.0 86:695.0 87:960.0 88:305.0 89:2775.0 90:249.0 91:343.0 93:203.0 94:284.0 95:499.0 96:239.0 97:2078.0 98:737.0 99:4070.0 100:2326.0 101:4073.0 102:1037.0 103:34450.0 104:3406.0 105:1568.0 106:62.0 107:214.0 109:142.0 110:455.0 111:1465.0 112:454.0 113:1897.0 114:483.0 115:8354.0 116:2447.0 117:6988.0 118:924.0 119:1155.0 120:232.0 121:117.0 122:147.0 123:259.0 124:207.0 125:458.0 126:538.0 127:917.0 128:347.0 129:8734.0 130:1540.0 131:5420.0 132:1425.0 133:6822.0 134:1511.0 135:1021.0 136:292.0 137:132.0 138:600.0 139:302.0 140:531.0 141:1713.0 142:1027.0 143:3986.0 144:981.0 145:1559.0 146:2839.0 147:27792.0 148:4607.0 149:3282.0 150:543.0 151:415.0 152:307.0 153:1353.0 154:308.0 155:706.0 156:2088.0 157:3224.0 158:2370.0 159:678.0 160:408.0 161:224.0 162:222.0 163:409.0 164:248.0 165:886.0 166:3125.0 167:575.0 168:444.0 169:7379.0 170:1166.0 171:3233.0 172:586.0 173:871.0 174:546.0 175:362.0 176:163.0 177:359.0 178:193.0 179:571.0 180:716.0 181:329.0 182:440.0 183:244.0 184:236.0 185:98.0 186:101.0 187:305.0 188:221.0 189:1982.0 190:1372.0 191:1608.0 192:622.0 193:690.0 194:431.0 195:354.0 196:284.0 197:211.0 198:374.0 199:110.0 201:253.0 202:87.0 203:387.0 204:1826.0 205:986.0 206:945.0 207:1068.0 208:1030.0 209:430.0 210:407.0 211:136.0 212:78.0 213:59.0 214:21.0 215:525.0 216:169.0 217:10591.0 218:2542.0 219:1259.0 220:489.0 221:723.0 222:590.0 223:337.0 224:301.0 225:64.0 226:49.0 227:37.0 229:697.0 230:11215.0 231:3428.0 232:1503.0 233:315.0 234:380.0 235:110.0 236:239.0 237:303.0 238:841.0 239:312.0 240:159.0 241:64.0 242:24.0 243:8321.0 244:2037.0 245:25735.0 246:5652.0 247:2341.0 248:587.0 249:142.0 250:260.0 251:664.0 252:232.0 253:273.0 254:70.0 255:8.0 257:418.0 258:440.0 259:3621.0 260:888.0 261:351.0 262:262.0 263:172.0 264:3343.0 265:841.0 266:504.0 267:197.0 268:55.0 271:152.0 272:26.0 273:28.0 274:59.0 275:26.0 276:134.0 277:167.0 278:965.0 279:784.0 280:16955.0 281:4530.0 282:1983.0 283:512.0 284:24.0 285:11.0 286:24.0 287:5.0 288:79.0 290:77.0 291:115.0 292:272.0 293:296.0 294:2118.0 295:4048.0 296:5363.0 297:1547.0 298:410.0 299:331.0 300:40.0 301:59.0 302:58.0 304:91.0 305:103.0 306:271.0 307:61.0 308:924.0 309:397.0 310:93.0 311:34.0 313:66.0 314:43.0 316:60.0 317:37.0 318:106.0 319:241.0 320:467.0 321:212.0 322:254.0 323:388.0 324:26146.0 325:7164.0 326:2744.0 327:594.0 328:158.0 329:17.0 330:26.0 331:85.0 332:68.0 333:126.0 334:50.0 335:46.0 336:207.0 337:85.0 338:114.0 339:26.0 340:20.0 341:119.0 342:70.0 344:24.0 345:32.0 346:14.0 347:28.0 348:694.0 349:228.0 350:187.0 351:97.0 352:1658.0 353:655.0 354:394.0 355:227.0 356:19.0 357:23.0 358:32.0 359:13.0 360:60.0 361:766.0 362:290.0 363:78.0 364:55.0 365:10.0 366:370.0 367:580.0 368:5554.0 369:2081.0 370:949.0 371:149.0 372:46.0 374:17.0 375:25.0 376:16.0 378:54.0 379:7.0 380:59.0 381:9.0 382:36.0 383:90.0 384:12.0 385:11.0 391:56.0 392:63.0 393:68.0 394:1375.0 395:505.0 396:369.0 397:77.0 401:83.0 404:26.0 406:34.0 407:8.0 408:140.0 409:289.0 410:2972.0 411:1154.0 412:488.0 413:73.0 414:8.0 415:113.0 422:502.0 423:234.0 424:151.0 425:540.0 426:224.0 427:53.0 429:17.0 431:28.0 434:38.0 435:16.0 436:22.0 437:15.0 438:19.0 440:5.0 446:31.0 448:84.0 450:33.0 451:15.0 455:10.0 463:43.0 464:86.0 465:64.0 468:21.0 469:2.0 475:55.0 476:12.0 480:21.0 482:144.0 483:82.0 484:38.0 485:6.0 488:23.0 490:28.0 495:9.0 496:10.0 497:6.0	6802	C00387	NYHBQMYGNKIUIF-UUOKFMHZSA-N
guanine	744307	352	2519	85:485.0 86:288.0 87:42.0 89:317.0 95:86.0 98:175.0 99:1474.0 100:782.0 101:980.0 102:75.0 103:1581.0 104:106.0 105:14.0 110:49.0 111:272.0 112:15.0 113:289.0 114:183.0 115:231.0 116:930.0 117:753.0 118:116.0 119:40.0 122:16.0 124:27.0 125:94.0 126:14.0 127:102.0 128:117.0 129:1922.0 130:538.0 131:1046.0 132:378.0 133:1248.0 135:247.0 137:42.0 138:19.0 139:86.0 140:23.0 141:220.0 142:118.0 143:248.0 144:113.0 147:4446.0 148:756.0 149:176.0 150:97.0 151:97.0 152:90.0 153:92.0 154:46.0 155:352.0 157:444.0 158:525.0 159:73.0 160:58.0 163:35.0 165:70.0 166:233.0 167:87.0 168:135.0 169:322.0 170:81.0 171:822.0 172:106.0 173:198.0 175:11.0 177:30.0 178:8.0 180:330.0 181:146.0 182:37.0 183:59.0 186:24.0 187:16.0 188:10.0 189:171.0 190:207.0 191:269.0 192:54.0 193:89.0 194:20.0 195:13.0 196:7.0 197:139.0 198:137.0 201:15.0 202:23.0 203:165.0 204:369.0 205:188.0 206:107.0 208:55.0 209:51.0 211:438.0 212:62.0 213:6.0 214:24.0 217:1578.0 218:415.0 219:230.0 221:68.0 223:36.0 225:108.0 226:21.0 227:58.0 229:9.0 230:74.0 233:2.0 237:118.0 238:518.0 239:83.0 240:86.0 243:96.0 244:45.0 245:29.0 246:75.0 247:59.0 248:6.0 251:34.0 253:46.0 261:1.0 262:224.0 263:42.0 264:699.0 265:158.0 266:18.0 267:52.0 269:69.0 277:24.0 278:199.0 279:133.0 280:357.0 281:124.0 282:58.0 283:52.0 284:164.0 285:29.0 293:127.0 294:147.0 295:61.0 299:1311.0 300:316.0 301:137.0 305:39.0 307:10.0 309:40.0 314:153.0 315:528.0 316:182.0 317:116.0 320:26.0 322:33.0 323:28.0 326:4.0 336:140.0 338:6.0 339:13.0 347:19.0 350:70.0 351:141.0 352:5273.0 353:1927.0 354:731.0 355:133.0 356:73.0 357:402.0 358:114.0 359:13.0 360:9.0 364:14.0 366:85.0 367:1133.0 368:481.0 369:181.0 370:150.0 371:31.0 387:420.0 388:153.0 389:92.0 390:24.0 404:6.0 419:2.0 423:10.0 448:9.0 450:43.0 468:1.0 470:5.0 472:8.0 473:14.0 482:14.0 493:2.0	764	C00242	UYTPUPDQBNUYGX-UHFFFAOYSA-N
glycyl-proline	691662	174	66282	86:110410.0 87:18469.0 88:5410.0 89:305.0 90:1180.0 92:179.0 94:904.0 96:3134.0 97:1552.0 98:8378.0 99:3530.0 100:58649.0 101:13921.0 102:20729.0 103:27199.0 104:2954.0 105:2138.0 106:253.0 108:417.0 109:4375.0 110:4363.0 111:2428.0 112:4354.0 113:786.0 114:12608.0 115:9291.0 117:36584.0 118:4942.0 119:5447.0 120:1680.0 121:108.0 123:274.0 124:1428.0 125:1183.0 126:3900.0 127:636.0 128:7596.0 129:9777.0 130:22767.0 131:11740.0 132:7110.0 133:16122.0 134:2728.0 135:2110.0 136:722.0 137:1195.0 138:1535.0 139:627.0 140:2292.0 142:11330.0 144:18223.0 145:7907.0 146:5458.0 147:21775.0 148:5208.0 149:1407.0 150:1161.0 151:852.0 152:129.0 153:1290.0 154:4698.0 156:7696.0 157:8875.0 158:151011.0 159:52350.0 160:19992.0 161:5426.0 162:1269.0 163:431.0 164:145.0 165:1017.0 166:792.0 167:971.0 168:2224.0 169:31.0 170:5887.0 171:2984.0 172:11473.0 173:2768.0 174:323459.0 175:80131.0 176:30849.0 177:7355.0 178:873.0 180:607.0 181:3060.0 182:2041.0 183:13068.0 184:9812.0 185:4226.0 186:3047.0 187:4036.0 188:5417.0 189:379.0 190:580.0 192:328.0 193:1103.0 194:1534.0 195:1337.0 196:875.0 197:1324.0 198:1181.0 199:682.0 200:4564.0 201:4987.0 202:5561.0 203:2946.0 208:123.0 209:3712.0 210:835.0 211:1146.0 212:618.0 213:546.0 214:998.0 215:884.0 216:1188.0 222:723.0 223:256.0 224:574.0 225:1188.0 226:9281.0 227:6527.0 228:2698.0 229:1154.0 230:254.0 235:48.0 236:270.0 237:731.0 238:480.0 239:1722.0 240:1019.0 241:954.0 242:520.0 246:297.0 247:3727.0 251:253.0 252:614.0 253:3352.0 254:1584.0 255:6412.0 256:3923.0 257:2770.0 258:2264.0 259:627.0 260:935.0 261:257.0 262:1364.0 264:424.0 265:627.0 266:821.0 267:1447.0 268:1472.0 269:2038.0 270:1259.0 271:783.0 272:3247.0 273:848.0 274:1055.0 275:360.0 276:910.0 277:478.0 280:614.0 281:11030.0 282:7419.0 283:5147.0 284:2212.0 285:4254.0 286:2691.0 287:1306.0 288:678.0 289:535.0 290:396.0 292:6282.0 293:1549.0 294:1994.0 295:532.0 296:2312.0 297:13447.0 298:7162.0 299:2692.0 300:929.0 301:1343.0 302:580.0 303:555.0 304:363.0 308:3909.0 309:2461.0 310:2592.0 311:3198.0 312:1681.0 313:297.0 314:289.0 315:324.0 316:586.0 317:124.0 323:471.0 324:920.0 325:778.0 326:699.0 327:56.0 328:63.0 330:264.0 331:587.0 333:90.0 334:53.0 335:162.0 338:221.0 341:153.0 342:262.0 343:604.0 344:348.0 347:60.0 348:410.0 349:232.0 350:109.0 356:146.0 357:944.0 358:350.0 366:326.0 371:347.0 372:2054.0 373:50905.0 374:22392.0 375:10682.0 376:2921.0 377:706.0 378:144.0 379:50.0 380:20.0 381:286.0 382:1184.0 383:737.0 384:337.0 385:46.0 388:24.0 391:1252.0 392:1112.0 393:549.0 394:101.0 395:168.0 396:22.0 397:46.0 398:968.0 399:1031.0 400:3045.0 401:2105.0 402:1044.0 403:275.0 404:434.0 405:503.0 406:231.0 407:56.0 408:6.0 412:154.0 413:2480.0 414:2209.0 415:577.0 416:167.0 417:133.0 418:62.0 421:926.0 422:295.0 423:139.0 427:3.0 433:771.0 434:482.0 435:182.0 436:67.0 437:27.0 447:8.0 448:31.0 460:1.0 470:11.0 472:7.0 474:9.0 483:7.0 485:15.0 488:8.0 499:2.0	3013625		KZNQNBZMBZJQJO-YFKPBYRVSA-N
glycolic acid	227636	177	1971	86:321.0 87:877.0 88:2215.0 89:1177.0 90:166.0 92:46.0 95:690.0 98:47.0 99:43.0 100:1.0 101:491.0 102:395.0 103:3236.0 104:445.0 105:759.0 106:5.0 107:431.0 110:197.0 113:123.0 114:1.0 115:778.0 116:235.0 117:2708.0 118:351.0 119:694.0 120:123.0 121:18.0 124:3.0 131:2476.0 132:305.0 133:6921.0 134:1259.0 135:297.0 144:1.0 146:382.0 147:57199.0 148:9255.0 149:5731.0 150:464.0 151:221.0 161:3331.0 162:563.0 163:245.0 164:13.0 174:12.0 175:25.0 176:44.0 177:9136.0 178:1499.0 179:744.0 180:12.0 184:100.0 186:21.0 189:5.0 190:199.0 205:5249.0 206:917.0 207:412.0 223:9.0 228:19.0 251:6.0 274:3.0 276:1.0 283:39.0 294:4.0 301:1.0 315:15.0 316:4.0 323:2.0 327:18.0 341:6.0 363:8.0 368:9.0 374:4.0 377:48.0 384:16.0 387:25.0 411:32.0 422:1.0 432:11.0 435:46.0 443:1.0 444:22.0 445:1.0 452:40.0 458:13.0 471:1.0 472:19.0 479:4.0 481:29.0 488:23.0 492:29.0	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	800205	204	100875	85:119.0 86:50.0 88:92.0 89:704.0 90:63.0 97:170.0 99:209.0 101:1588.0 102:180.0 103:7466.0 104:638.0 105:274.0 113:140.0 114:16.0 115:228.0 116:505.0 117:2068.0 118:19.0 119:111.0 129:3086.0 130:248.0 131:1536.0 132:221.0 133:1744.0 135:112.0 136:31.0 141:23.0 143:419.0 144:45.0 147:6254.0 148:466.0 149:464.0 150:25.0 158:13.0 159:168.0 169:405.0 172:18.0 175:156.0 189:502.0 190:237.0 191:1005.0 192:114.0 193:51.0 199:32.0 203:276.0 204:12834.0 205:2295.0 206:1051.0 207:226.0 210:26.0 211:18.0 215:29.0 217:2304.0 218:608.0 219:433.0 220:66.0 222:44.0 231:179.0 232:11.0 234:25.0 241:33.0 242:53.0 243:183.0 257:79.0 265:43.0 271:64.0 277:37.0 294:50.0 305:137.0 306:14.0 308:57.0 309:18.0 313:22.0 317:15.0 322:58.0 325:7.0 332:41.0 333:71.0 335:52.0 337:433.0 338:151.0 339:62.0 345:9.0 346:14.0 347:23.0 351:56.0 353:42.0 360:38.0 361:212.0 362:89.0 363:59.0 364:10.0 365:9.0 378:42.0 420:28.0 443:12.0 479:10.0 481:38.0 484:22.0 494:24.0	16048618	C05401	NHJUPBDCSOGIKX-NTXXKDEISA-N
glycerol	344466	205	30	85:1069.0 86:1979.0 87:2157.0 88:1086.0 89:5466.0 90:494.0 91:283.0 94:134.0 97:170.0 99:483.0 100:547.0 101:7688.0 102:1229.0 103:30772.0 104:2994.0 105:1697.0 106:143.0 108:135.0 109:140.0 111:130.0 112:89.0 113:993.0 114:232.0 115:2539.0 116:2329.0 117:35562.0 118:3659.0 119:3831.0 120:444.0 121:441.0 122:107.0 123:185.0 124:113.0 128:225.0 129:5116.0 130:612.0 131:6207.0 132:1094.0 133:25238.0 134:3729.0 135:2380.0 136:427.0 139:148.0 143:244.0 146:99.0 147:56187.0 148:9192.0 149:6633.0 150:722.0 152:125.0 153:108.0 154:82.0 155:38.0 157:61.0 159:389.0 161:182.0 162:155.0 163:742.0 164:142.0 167:218.0 169:149.0 170:124.0 172:83.0 173:244.0 174:3454.0 175:3869.0 176:705.0 177:2097.0 178:209.0 179:212.0 180:52.0 182:221.0 185:175.0 186:146.0 187:33.0 188:143.0 189:384.0 190:167.0 191:2078.0 192:449.0 196:57.0 198:79.0 199:86.0 200:53.0 203:1850.0 204:2494.0 205:18669.0 206:3433.0 207:1121.0 209:158.0 215:40.0 217:803.0 218:5122.0 219:1032.0 220:397.0 221:185.0 232:51.0 234:25.0 237:49.0 246:9.0 247:26.0 252:59.0 257:68.0 260:59.0 263:56.0 268:27.0 282:48.0 293:320.0 294:88.0 297:40.0 298:193.0 302:296.0 306:55.0 307:52.0 308:45.0 317:86.0 319:41.0 320:37.0 322:37.0 323:32.0 324:32.0 329:28.0 330:8.0 331:23.0 332:27.0 334:31.0 335:25.0 336:33.0 343:23.0 344:15.0 348:42.0 355:27.0 357:46.0 363:26.0 365:29.0 368:41.0 370:42.0 376:9.0 377:33.0 378:28.0 379:19.0 380:43.0 381:23.0 382:27.0 384:25.0 385:41.0 387:14.0 388:32.0 390:20.0 393:42.0 395:30.0 396:32.0 397:33.0 398:12.0 399:32.0 402:25.0 410:13.0 424:25.0 429:12.0 431:45.0 440:18.0 442:24.0 444:23.0 446:7.0 447:27.0 449:16.0 451:13.0 454:23.0 469:24.0 470:8.0 471:27.0 472:27.0 473:15.0 474:23.0 480:12.0 483:20.0 485:21.0 490:35.0 491:25.0 492:31.0 494:33.0 496:34.0 497:11.0 499:40.0 500:25.0	753	C00116	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
glutaric acid	421596	261	16952	85:4857.0 86:408.0 87:632.0 88:1429.0 89:752.0 92:72.0 93:162.0 94:11.0 95:581.0 97:15164.0 98:1176.0 99:2227.0 101:4169.0 102:981.0 103:27.0 106:67.0 107:367.0 110:432.0 111:140.0 113:709.0 114:83.0 115:2230.0 116:9480.0 117:5385.0 118:622.0 119:88.0 123:1269.0 124:368.0 126:294.0 127:328.0 128:231.0 129:14698.0 130:6115.0 131:3690.0 132:878.0 133:5237.0 138:106.0 140:284.0 141:16.0 142:59.0 143:866.0 144:129.0 145:1316.0 146:54.0 147:101389.0 148:14297.0 149:12632.0 150:1652.0 151:498.0 152:14.0 155:1021.0 156:2761.0 157:300.0 158:17490.0 159:4197.0 160:949.0 161:18.0 162:630.0 168:140.0 170:81.0 171:624.0 172:124.0 173:5.0 175:13.0 177:8.0 178:7.0 183:584.0 184:122.0 186:5221.0 187:2061.0 188:206.0 189:1542.0 190:295.0 198:5.0 200:21.0 201:182.0 202:6.0 203:4529.0 204:4154.0 205:639.0 206:19.0 215:2.0 216:20.0 217:42.0 219:83.0 220:32.0 221:46.0 222:6.0 225:8.0 230:508.0 231:26.0 233:4724.0 234:1063.0 235:404.0 236:28.0 239:2.0 241:61.0 243:57.0 244:158.0 245:309.0 254:3.0 258:1710.0 259:250.0 260:105.0 261:11317.0 262:2578.0 263:1015.0 264:116.0 273:337.0 276:16.0 277:5.0 291:5.0 292:46.0 293:15.0 294:1.0 323:2.0 342:19.0 386:1.0	743	C00489	JFCQEDHGNNZCLN-UHFFFAOYSA-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
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-1-phosphate	594647	217	3167	85:385.0 86:98.0 87:248.0 88:286.0 89:468.0 90:224.0 92:20.0 95:218.0 99:284.0 101:1180.0 103:1916.0 104:47.0 107:220.0 109:96.0 110:193.0 111:260.0 112:20.0 113:386.0 114:41.0 115:209.0 116:863.0 117:2309.0 118:189.0 119:243.0 125:12.0 126:151.0 128:127.0 129:1571.0 130:306.0 131:508.0 132:123.0 133:2331.0 134:352.0 135:130.0 136:1.0 139:40.0 140:858.0 141:105.0 142:138.0 143:915.0 144:125.0 145:156.0 147:8229.0 148:1243.0 149:964.0 150:76.0 151:107.0 153:55.0 155:220.0 156:22.0 157:187.0 159:40.0 160:8.0 161:143.0 163:152.0 169:760.0 170:84.0 171:30.0 177:78.0 182:7.0 183:39.0 184:231.0 185:109.0 186:40.0 189:73.0 191:1095.0 192:147.0 193:12.0 194:17.0 197:36.0 203:360.0 204:41.0 205:58.0 207:14.0 215:105.0 216:33.0 217:21439.0 218:4677.0 219:1754.0 220:265.0 221:48.0 222:7.0 223:8.0 227:47.0 229:79.0 230:32.0 231:105.0 232:1782.0 233:379.0 234:124.0 235:16.0 239:11.0 243:228.0 244:42.0 245:147.0 246:14.0 247:15.0 255:62.0 257:552.0 258:57.0 270:6.0 271:28.0 274:7.0 284:7.0 291:2.0 305:458.0 306:42.0 307:23.0 317:60.0 318:39.0 319:14.0 331:42.0 332:40.0 347:9.0 362:1.0 391:1.0 414:7.0 447:3.0 450:226.0 451:156.0 452:22.0 453:5.0 484:1.0 494:11.0	65533	C00103	HXXFSFRBOHSIMQ-VFUOTHLCSA-N
glucose	650867	319	5	85:8086.0 86:11427.0 87:11651.0 88:7928.0 89:100314.0 90:8478.0 91:4620.0 92:397.0 93:206.0 94:821.0 95:652.0 96:898.0 97:3635.0 98:2475.0 99:9503.0 100:22000.0 101:34521.0 102:17924.0 103:194583.0 104:19618.0 105:50627.0 106:5040.0 107:1934.0 108:375.0 109:525.0 110:1483.0 111:3999.0 112:3200.0 113:7268.0 114:21434.0 115:15337.0 116:11291.0 117:146841.0 118:15191.0 119:15558.0 120:1398.0 121:846.0 122:223.0 123:114.0 124:382.0 125:855.0 126:2979.0 127:5981.0 128:6375.0 129:159047.0 130:31010.0 131:45433.0 132:8024.0 133:99544.0 134:14178.0 135:8396.0 136:631.0 137:386.0 138:656.0 139:629.0 140:1158.0 141:2806.0 142:7020.0 143:21516.0 144:3572.0 145:9725.0 146:2185.0 147:430683.0 148:68523.0 149:42071.0 150:4467.0 151:1946.0 152:975.0 153:618.0 154:1081.0 155:1364.0 156:1805.0 157:95245.0 158:18131.0 159:7486.0 160:197870.0 161:33042.0 162:9309.0 163:11959.0 164:1731.0 165:806.0 166:399.0 167:338.0 168:1632.0 169:2904.0 170:1769.0 171:1022.0 172:4095.0 173:4906.0 174:2259.0 175:6023.0 176:1360.0 177:5326.0 178:1094.0 179:805.0 180:915.0 181:566.0 182:779.0 183:312.0 184:603.0 185:952.0 186:3212.0 187:1452.0 188:1277.0 189:36728.0 190:10773.0 191:18184.0 192:3252.0 193:1777.0 194:323.0 195:259.0 196:831.0 197:376.0 198:843.0 199:390.0 200:1555.0 201:8115.0 202:2585.0 203:5739.0 204:35374.0 205:198553.0 206:39805.0 207:21339.0 208:2833.0 209:680.0 210:3080.0 211:570.0 212:581.0 213:303.0 214:1267.0 215:3098.0 216:9866.0 217:106617.0 218:22753.0 219:10020.0 220:1553.0 221:7319.0 222:1603.0 223:925.0 224:306.0 225:174.0 226:315.0 227:350.0 228:1184.0 229:24164.0 230:7221.0 231:13292.0 232:4724.0 233:4836.0 234:3225.0 235:967.0 236:364.0 237:397.0 238:209.0 239:239.0 240:1124.0 241:572.0 242:1031.0 243:1936.0 244:3074.0 245:1520.0 246:2987.0 247:1392.0 248:636.0 249:345.0 250:243.0 251:140.0 252:92.0 253:316.0 254:534.0 255:374.0 256:1282.0 257:525.0 258:308.0 259:776.0 260:738.0 261:515.0 262:3930.0 263:1002.0 264:517.0 265:856.0 266:280.0 267:184.0 268:1109.0 269:2144.0 270:1132.0 271:514.0 272:269.0 273:321.0 274:4527.0 275:1186.0 276:1014.0 277:4707.0 278:1890.0 279:853.0 280:183.0 281:47.0 284:90.0 286:338.0 287:63.0 288:220.0 289:146.0 290:394.0 291:8635.0 292:2307.0 293:1306.0 294:145.0 295:82.0 300:1525.0 301:400.0 302:703.0 303:374.0 304:518.0 305:5389.0 306:2249.0 307:4651.0 308:1249.0 309:375.0 313:45.0 314:162.0 315:101.0 316:155.0 317:312.0 318:2120.0 319:126687.0 320:40121.0 321:19008.0 322:3784.0 323:881.0 324:85.0 325:47.0 328:187.0 329:115.0 330:371.0 331:473.0 332:524.0 333:589.0 334:284.0 335:134.0 336:205.0 337:46.0 340:30.0 342:221.0 343:1006.0 344:828.0 345:382.0 346:204.0 348:44.0 350:69.0 353:49.0 356:39.0 358:387.0 359:194.0 360:197.0 363:140.0 364:2410.0 365:1214.0 366:542.0 367:196.0 368:68.0 373:72.0 374:1096.0 375:386.0 376:818.0 377:305.0 378:121.0 379:56.0 380:48.0 381:21.0 383:41.0 384:50.0 386:35.0 389:169.0 390:247.0 391:139.0 392:75.0 393:97.0 394:88.0 402:79.0 405:55.0 406:85.0 407:41.0 408:44.0 409:40.0 416:45.0 420:39.0 421:19.0 425:38.0 429:36.0 432:160.0 433:121.0 434:66.0 435:38.0 444:27.0 448:189.0 449:32.0 450:97.0 452:27.0 462:24.0 464:323.0 465:191.0 466:331.0 467:229.0 468:112.0 469:59.0 471:29.0 472:34.0 475:23.0 479:38.0 480:69.0 482:29.0 484:38.0 487:18.0 488:33.0 489:32.0 492:30.0 497:17.0 499:24.0	64689	C00221	WQZGKKKJIJFFOK-VFUOTHLCSA-N
galacturonic acid	669400	333	131445	85:1361.0 86:2529.0 88:750.0 89:21261.0 90:1552.0 91:867.0 92:119.0 93:210.0 94:209.0 95:161.0 98:431.0 99:2655.0 100:2868.0 101:4337.0 102:5377.0 103:12489.0 104:1477.0 105:12704.0 106:1273.0 107:408.0 109:208.0 110:156.0 111:792.0 112:799.0 113:1649.0 114:4067.0 115:3182.0 116:3013.0 117:3204.0 118:790.0 119:2407.0 120:446.0 121:317.0 122:92.0 125:201.0 126:859.0 127:1358.0 128:1637.0 129:8961.0 130:3754.0 131:10528.0 132:1999.0 133:22770.0 134:2621.0 135:1781.0 136:295.0 137:146.0 138:162.0 139:67.0 140:351.0 141:697.0 142:1652.0 143:27493.0 144:3511.0 145:2950.0 146:448.0 147:86998.0 148:13820.0 149:9230.0 150:913.0 151:758.0 152:398.0 153:268.0 154:310.0 155:581.0 156:435.0 157:1432.0 158:1642.0 159:872.0 160:70668.0 161:9991.0 162:3184.0 163:3383.0 164:523.0 165:361.0 166:191.0 167:105.0 168:730.0 169:501.0 170:633.0 171:10218.0 172:2387.0 173:1809.0 174:884.0 175:1216.0 176:185.0 177:597.0 178:123.0 180:57.0 182:430.0 183:456.0 184:107.0 185:235.0 186:396.0 187:309.0 188:268.0 189:18145.0 190:4014.0 191:7097.0 192:1362.0 193:854.0 194:219.0 195:377.0 196:118.0 198:164.0 200:692.0 201:659.0 202:235.0 203:1215.0 204:17777.0 205:2662.0 206:1384.0 207:1994.0 208:415.0 209:259.0 210:332.0 211:120.0 212:156.0 213:148.0 214:387.0 215:886.0 216:3541.0 217:13634.0 218:953.0 219:7653.0 220:1514.0 221:4439.0 222:1075.0 223:3171.0 224:718.0 225:238.0 226:178.0 228:615.0 229:810.0 230:468.0 231:3083.0 232:1316.0 233:777.0 234:665.0 235:250.0 236:88.0 237:207.0 238:129.0 240:520.0 241:207.0 242:413.0 243:426.0 244:432.0 245:1715.0 246:832.0 247:388.0 248:337.0 249:191.0 250:58.0 251:157.0 252:97.0 253:141.0 254:246.0 256:742.0 257:493.0 258:284.0 260:212.0 261:451.0 262:819.0 263:439.0 264:189.0 265:238.0 266:110.0 267:94.0 268:151.0 269:78.0 270:124.0 271:77.0 272:224.0 273:212.0 274:2662.0 275:617.0 276:386.0 277:2767.0 278:906.0 279:557.0 280:84.0 282:167.0 283:145.0 284:222.0 285:50.0 286:152.0 288:116.0 289:96.0 290:209.0 291:1656.0 292:2280.0 293:921.0 294:333.0 295:225.0 297:103.0 298:55.0 299:28.0 300:39.0 301:50.0 302:190.0 303:224.0 304:311.0 305:6229.0 306:2585.0 307:783.0 308:254.0 310:36.0 312:11.0 313:40.0 314:1445.0 315:393.0 316:283.0 317:150.0 318:949.0 319:1410.0 320:768.0 321:781.0 322:236.0 323:107.0 324:91.0 326:74.0 328:67.0 329:108.0 330:380.0 331:415.0 332:1794.0 333:57096.0 334:20631.0 335:9194.0 336:2202.0 337:624.0 338:148.0 339:62.0 341:118.0 342:107.0 343:21.0 344:289.0 345:647.0 346:194.0 347:319.0 348:131.0 349:87.0 350:82.0 351:254.0 352:68.0 353:52.0 356:98.0 357:39.0 358:58.0 359:49.0 360:104.0 361:300.0 362:153.0 363:106.0 364:2316.0 365:812.0 366:490.0 367:321.0 368:85.0 369:48.0 371:19.0 372:45.0 374:73.0 375:49.0 376:69.0 378:62.0 379:221.0 380:104.0 381:71.0 382:30.0 383:38.0 384:43.0 385:175.0 386:136.0 387:77.0 388:748.0 389:223.0 390:188.0 391:100.0 392:134.0 393:847.0 394:569.0 395:416.0 396:154.0 397:83.0 398:58.0 399:35.0 400:243.0 401:137.0 402:130.0 403:74.0 404:104.0 405:75.0 406:53.0 407:46.0 408:19.0 409:25.0 416:45.0 417:44.0 418:92.0 419:284.0 420:310.0 421:107.0 422:245.0 423:1820.0 424:1016.0 425:542.0 426:193.0 427:64.0 434:31.0 435:77.0 436:67.0 437:8.0 438:34.0 445:21.0 446:44.0 447:64.0 448:11.0 449:15.0 450:75.0 451:53.0 452:30.0 457:6.0 460:16.0 463:13.0 466:40.0 468:11.0 471:10.0 477:16.0 478:188.0 479:97.0 480:37.0 484:9.0	441476	C08348	AEMOLEFTQBMNLQ-DTEWXJGMSA-N
galactose	648756	319	16668	85:620.0 86:2348.0 87:2074.0 88:1466.0 89:22824.0 90:1966.0 91:898.0 97:640.0 99:1455.0 100:3867.0 101:6075.0 102:3366.0 103:44973.0 104:4301.0 105:11826.0 106:888.0 107:318.0 110:106.0 111:644.0 112:551.0 113:1365.0 114:3837.0 115:2232.0 116:2050.0 117:35884.0 118:3511.0 119:3431.0 120:215.0 121:47.0 123:25.0 124:36.0 125:81.0 126:497.0 127:465.0 128:1073.0 129:39974.0 130:6567.0 131:10141.0 132:1432.0 133:22622.0 134:2726.0 135:1434.0 136:78.0 138:88.0 139:65.0 140:225.0 141:491.0 142:1414.0 143:4687.0 144:733.0 145:2246.0 147:94048.0 148:14524.0 149:8165.0 150:679.0 151:394.0 153:98.0 154:183.0 155:219.0 156:116.0 157:25759.0 158:4601.0 159:1603.0 160:50610.0 161:8291.0 162:2528.0 163:2804.0 164:315.0 165:94.0 166:27.0 167:9.0 168:350.0 169:665.0 170:154.0 171:135.0 172:938.0 173:1060.0 174:684.0 175:1488.0 176:319.0 177:1313.0 178:240.0 179:45.0 180:132.0 181:59.0 182:123.0 183:90.0 185:165.0 186:644.0 187:148.0 188:253.0 189:9468.0 190:2414.0 191:3730.0 192:614.0 193:24.0 194:2.0 196:129.0 197:62.0 198:61.0 199:22.0 200:377.0 201:2130.0 202:643.0 203:1234.0 204:8234.0 205:49989.0 206:10047.0 207:5144.0 208:609.0 209:104.0 210:785.0 211:132.0 212:132.0 214:278.0 215:692.0 216:2455.0 217:26644.0 218:4960.0 219:2362.0 220:306.0 221:1307.0 222:396.0 223:191.0 225:28.0 226:20.0 228:245.0 229:6536.0 230:1855.0 231:3015.0 232:968.0 233:1246.0 234:855.0 235:211.0 236:106.0 237:78.0 238:10.0 239:19.0 240:169.0 241:102.0 242:13.0 243:385.0 244:595.0 245:227.0 246:677.0 247:366.0 248:115.0 249:44.0 251:11.0 253:47.0 254:79.0 255:5.0 256:207.0 257:78.0 258:21.0 259:142.0 260:154.0 261:22.0 262:1126.0 263:251.0 264:63.0 265:80.0 266:54.0 267:37.0 268:194.0 269:465.0 270:190.0 274:1138.0 275:350.0 276:257.0 277:1261.0 278:505.0 279:94.0 286:59.0 288:6.0 290:92.0 291:2273.0 292:684.0 293:370.0 294:80.0 300:407.0 301:127.0 302:192.0 303:23.0 304:119.0 305:1509.0 306:652.0 307:1248.0 308:252.0 309:243.0 310:22.0 314:22.0 315:32.0 317:64.0 318:574.0 319:35941.0 320:11244.0 321:5302.0 322:1070.0 323:305.0 324:13.0 330:54.0 332:10.0 333:71.0 335:18.0 336:4.0 342:46.0 343:396.0 344:235.0 345:107.0 346:30.0 355:12.0 358:136.0 359:77.0 360:10.0 364:748.0 365:297.0 366:141.0 367:8.0 374:315.0 375:137.0 376:248.0 377:64.0 390:60.0 393:15.0 401:22.0 421:9.0 446:4.0 448:17.0 464:79.0 465:26.0 466:117.0 467:4.0 480:2.0 491:1.0	439357	C00984	WQZGKKKJIJFFOK-PHYPRBDBSA-N
galactinol	1017580	204	1975	85:17.0 86:36.0 87:46.0 88:20.0 97:9.0 99:36.0 101:68.0 102:47.0 103:1462.0 104:144.0 105:69.0 111:44.0 116:13.0 117:137.0 118:2.0 122:4.0 124:26.0 125:24.0 129:1340.0 130:121.0 131:155.0 133:138.0 136:13.0 139:5.0 140:38.0 142:58.0 143:185.0 144:24.0 147:1783.0 148:114.0 149:219.0 153:11.0 154:30.0 155:123.0 156:92.0 157:109.0 158:4.0 159:4.0 161:42.0 163:14.0 164:29.0 165:10.0 168:5.0 169:376.0 170:56.0 171:2.0 173:58.0 175:35.0 177:115.0 178:39.0 181:12.0 185:19.0 187:13.0 189:139.0 190:45.0 191:1472.0 192:307.0 194:33.0 196:37.0 197:9.0 201:20.0 202:17.0 203:91.0 204:5560.0 205:1128.0 206:415.0 207:372.0 208:183.0 211:12.0 215:26.0 217:1852.0 218:386.0 219:78.0 221:185.0 222:141.0 224:24.0 229:24.0 230:118.0 231:36.0 233:43.0 237:11.0 243:164.0 244:13.0 245:14.0 246:5.0 251:9.0 253:49.0 258:2.0 265:19.0 271:74.0 272:33.0 276:18.0 277:2.0 281:127.0 283:91.0 286:2.0 291:63.0 293:3.0 294:31.0 299:60.0 301:23.0 304:20.0 305:190.0 306:73.0 311:20.0 313:33.0 315:52.0 317:39.0 318:29.0 319:47.0 320:15.0 321:3.0 325:18.0 327:80.0 330:18.0 342:28.0 343:71.0 344:6.0 350:1.0 354:3.0 355:10.0 361:195.0 362:39.0 368:30.0 370:4.0 379:35.0 384:23.0 389:19.0 390:11.0 392:31.0 396:15.0 399:4.0 402:3.0 407:3.0 408:1.0 410:5.0 412:19.0 413:16.0 415:39.0 422:8.0 426:1.0 432:15.0 433:84.0 434:15.0 435:42.0 437:31.0 446:5.0 454:18.0 456:30.0 475:1.0 477:2.0 486:16.0 488:7.0 491:11.0 497:27.0 500:3.0	11727586	C01235	VCWMRQDBPZKXKG-ZNVDUFQESA-N
fumaric acid	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
fucose	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
fructose	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
ferulic acid	732779	338	14814	85:35.0 86:52.0 87:36.0 88:252.0 89:926.0 90:120.0 91:235.0 92:43.0 93:27.0 94:29.0 95:40.0 97:6.0 98:21.0 99:29.0 101:30.0 102:222.0 103:196.0 104:38.0 105:67.0 106:8.0 107:131.0 109:38.0 110:53.0 111:14.0 112:24.0 114:2.0 115:318.0 116:103.0 117:412.0 118:150.0 119:161.0 120:2.0 121:50.0 122:3.0 123:12.0 125:13.0 126:30.0 127:39.0 128:15.0 129:111.0 130:123.0 131:114.0 132:24.0 133:221.0 134:130.0 135:188.0 136:22.0 137:52.0 138:16.0 139:213.0 140:21.0 141:16.0 142:4.0 143:7.0 144:3.0 145:368.0 146:87.0 147:263.0 148:120.0 149:121.0 150:26.0 151:20.0 154:178.0 156:4.0 158:16.0 159:52.0 160:288.0 161:215.0 162:6.0 163:109.0 164:32.0 165:43.0 166:11.0 168:1.0 169:6.0 170:1.0 171:3.0 173:37.0 174:31.0 175:429.0 176:75.0 177:68.0 178:31.0 179:340.0 180:59.0 181:2.0 182:9.0 184:7.0 185:1.0 186:3.0 187:15.0 188:34.0 189:102.0 190:274.0 191:459.0 192:229.0 193:108.0 194:2.0 195:12.0 196:13.0 199:5.0 200:2.0 201:5.0 202:27.0 203:230.0 204:96.0 205:94.0 206:20.0 207:62.0 208:13.0 209:126.0 210:16.0 211:2.0 212:1.0 215:8.0 216:5.0 217:60.0 218:268.0 219:506.0 220:104.0 221:80.0 222:42.0 223:27.0 224:3.0 226:8.0 227:2.0 228:14.0 231:6.0 232:20.0 233:104.0 234:25.0 235:15.0 236:30.0 238:12.0 239:2.0 241:4.0 242:2.0 243:9.0 244:1.0 247:20.0 248:23.0 249:1141.0 250:206.0 251:91.0 252:1.0 253:6.0 254:10.0 255:9.0 261:3.0 262:9.0 263:51.0 264:59.0 265:49.0 266:10.0 267:1.0 268:14.0 272:6.0 273:16.0 274:1.0 275:5.0 276:6.0 279:275.0 280:111.0 281:79.0 282:18.0 283:7.0 284:18.0 285:5.0 289:5.0 290:2.0 291:5.0 292:7.0 293:924.0 294:259.0 295:115.0 296:25.0 297:12.0 300:8.0 301:9.0 302:10.0 305:18.0 306:10.0 307:56.0 308:1042.0 309:369.0 310:109.0 311:34.0 312:18.0 313:4.0 314:10.0 316:2.0 318:9.0 319:3.0 322:31.0 323:1043.0 324:356.0 325:113.0 326:29.0 327:5.0 328:2.0 329:14.0 330:7.0 331:23.0 332:20.0 334:5.0 335:3.0 336:16.0 337:44.0 338:1248.0 339:374.0 340:144.0 341:46.0 342:2.0 343:5.0 345:5.0 346:1.0 347:9.0 349:7.0 354:4.0 356:1.0 357:1.0 358:13.0 359:4.0 360:3.0 362:5.0 363:1.0 366:8.0 367:12.0 369:4.0 370:12.0 371:1.0 372:4.0 373:5.0 375:6.0 377:4.0 378:3.0 379:6.0 381:2.0 387:6.0 390:1.0 392:7.0 394:1.0 397:2.0 398:3.0 399:7.0 406:2.0 412:13.0 414:2.0 415:1.0 416:2.0 417:5.0 418:6.0 421:2.0 422:3.0 423:6.0 424:5.0 428:12.0 431:10.0 432:1.0 434:3.0 437:4.0 438:3.0 439:2.0 440:6.0 441:3.0 442:1.0 444:1.0 447:1.0 448:2.0 449:13.0 450:11.0 451:13.0 452:3.0 455:5.0 458:9.0 459:1.0 460:7.0 461:1.0 464:2.0 466:4.0 468:9.0 469:16.0 470:4.0 471:5.0 472:4.0 474:10.0 475:1.0 477:2.0 479:1.0 480:1.0 481:2.0 485:9.0 486:6.0 487:10.0 488:2.0 489:3.0 490:6.0 491:3.0 497:5.0 499:9.0 500:4.0	445858	C01494	KSEBMYQBYZTDHS-HWKANZROSA-N
ethanolamine	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
erythrose	443306	205	102661	85:252.0 86:309.0 87:286.0 88:262.0 89:3396.0 90:347.0 98:95.0 99:207.0 100:1047.0 101:1152.0 102:512.0 103:2966.0 104:321.0 105:570.0 111:37.0 112:126.0 113:92.0 114:259.0 115:522.0 116:243.0 117:8801.0 118:811.0 119:677.0 120:43.0 121:19.0 125:24.0 126:85.0 127:101.0 128:90.0 129:712.0 130:1223.0 131:821.0 132:198.0 133:2835.0 134:401.0 135:233.0 140:40.0 141:30.0 142:111.0 143:111.0 144:41.0 145:75.0 146:37.0 147:12953.0 148:2079.0 149:1057.0 150:150.0 151:63.0 154:58.0 155:51.0 156:30.0 157:39.0 158:165.0 160:395.0 161:1979.0 162:253.0 163:560.0 164:55.0 169:17.0 170:38.0 172:75.0 173:90.0 174:34.0 175:128.0 177:231.0 178:37.0 179:24.0 182:25.0 183:24.0 184:38.0 185:26.0 186:132.0 188:50.0 189:213.0 190:44.0 192:28.0 193:35.0 195:19.0 200:94.0 201:105.0 202:64.0 203:124.0 204:154.0 205:5285.0 206:1027.0 207:402.0 208:61.0 215:24.0 216:165.0 217:158.0 218:79.0 219:24.0 221:59.0 223:21.0 228:52.0 229:28.0 230:19.0 231:94.0 232:55.0 233:175.0 234:112.0 244:42.0 245:21.0 260:113.0 261:26.0 262:156.0 263:41.0 287:19.0 288:16.0 291:42.0 298:20.0 303:19.0 304:12.0 307:21.0 319:34.0 327:22.0 329:18.0 335:18.0 350:32.0 357:23.0 400:19.0 470:17.0	439574	C01796	FMAORJIQYMIRHF-HERZVMAMSA-N
erythritol	471922	217	92	86:57.0 87:443.0 89:682.0 90:92.0 99:480.0 100:41.0 101:1823.0 103:7046.0 104:676.0 105:300.0 106:59.0 109:27.0 111:45.0 113:474.0 115:473.0 116:1861.0 117:6123.0 118:476.0 119:295.0 127:453.0 129:1559.0 130:129.0 131:448.0 133:1902.0 134:216.0 144:53.0 147:9776.0 148:785.0 149:656.0 158:25.0 159:8.0 163:98.0 169:60.0 174:40.0 175:153.0 176:58.0 177:60.0 183:21.0 189:1255.0 190:194.0 191:893.0 196:28.0 201:50.0 203:23.0 204:946.0 205:2257.0 206:173.0 207:79.0 211:25.0 215:36.0 216:20.0 217:3970.0 218:660.0 219:26.0 221:210.0 222:60.0 223:40.0 225:43.0 233:20.0 236:23.0 240:21.0 241:23.0 246:27.0 249:14.0 250:11.0 251:21.0 260:23.0 261:25.0 278:10.0 280:8.0 293:87.0 294:30.0 296:10.0 305:36.0 307:98.0 322:9.0 343:16.0 428:13.0 463:30.0 475:13.0 488:21.0	222285	C00503	UNXHWFMMPAWVPI-ZXZARUISSA-N
docosahexaenoic acid	902819	91	87709	89:153.0 91:4417.0 92:909.0 93:2453.0 94:871.0 95:942.0 96:135.0 97:156.0 98:30.0 99:74.0 103:158.0 104:148.0 105:1782.0 106:442.0 107:727.0 108:775.0 109:294.0 110:46.0 111:42.0 115:239.0 116:175.0 117:1938.0 118:276.0 119:1453.0 120:408.0 121:401.0 122:154.0 123:56.0 128:107.0 129:1147.0 130:243.0 131:1109.0 132:276.0 133:714.0 134:388.0 135:292.0 136:81.0 137:51.0 141:89.0 142:64.0 143:202.0 144:85.0 145:622.0 146:156.0 148:232.0 149:98.0 150:28.0 151:21.0 152:28.0 155:93.0 157:127.0 159:213.0 160:117.0 161:227.0 162:98.0 165:28.0 167:20.0 169:103.0 170:33.0 171:90.0 172:49.0 173:195.0 175:186.0 176:109.0 177:33.0 179:15.0 181:35.0 182:24.0 184:49.0 185:29.0 187:116.0 188:47.0 190:32.0 194:19.0 196:25.0 199:52.0 201:55.0 203:30.0 209:18.0 214:15.0 217:80.0 218:38.0 219:29.0 222:22.0 225:26.0 239:33.0 255:19.0 264:12.0 269:14.0 273:18.0 277:20.0 278:18.0 287:15.0 289:37.0 290:24.0 291:20.0 300:17.0 302:25.0 303:19.0 314:21.0 318:25.0 321:16.0 329:14.0 330:16.0 333:18.0 357:22.0 360:18.0 370:14.0 374:24.0 413:14.0 420:14.0 431:25.0 433:36.0 444:26.0 445:27.0 447:16.0 452:16.0 453:23.0 464:22.0 465:12.0 469:16.0 473:17.0	445580	C06429	MBMBGCFOFBJSGT-KUBAVDMBSA-N
dihydrocholesterol	1082070	215	42937	85:915.0 86:94.0 87:34.0 89:485.0 91:4176.0 92:787.0 93:4869.0 94:1228.0 95:5414.0 96:299.0 97:914.0 98:121.0 99:603.0 100:190.0 101:817.0 103:357.0 104:284.0 105:3131.0 106:3045.0 107:4872.0 108:1660.0 109:2455.0 110:512.0 111:1052.0 112:39.0 113:254.0 115:321.0 116:86.0 117:909.0 118:257.0 119:2448.0 120:1216.0 121:2904.0 122:777.0 123:1040.0 124:179.0 125:446.0 128:124.0 129:1634.0 130:938.0 131:1705.0 132:154.0 133:1616.0 134:708.0 135:1659.0 136:493.0 137:319.0 138:409.0 139:126.0 141:95.0 142:1017.0 143:354.0 145:1900.0 146:599.0 147:3576.0 148:758.0 149:596.0 150:80.0 151:144.0 152:206.0 153:137.0 155:1281.0 156:236.0 157:222.0 159:1136.0 160:696.0 161:1256.0 162:346.0 163:185.0 165:289.0 166:92.0 167:70.0 168:10.0 169:216.0 171:145.0 173:651.0 174:150.0 175:574.0 176:116.0 177:293.0 179:440.0 180:87.0 181:299.0 182:87.0 183:170.0 184:110.0 186:20.0 187:318.0 188:82.0 189:301.0 190:92.0 191:229.0 192:75.0 193:1038.0 194:336.0 195:149.0 196:297.0 197:208.0 198:5.0 199:28.0 201:828.0 202:203.0 203:314.0 204:59.0 205:13.0 206:90.0 207:2300.0 208:483.0 209:296.0 210:143.0 211:421.0 212:13.0 213:58.0 214:39.0 215:3526.0 216:2044.0 217:991.0 218:148.0 219:96.0 221:302.0 222:32.0 223:118.0 224:82.0 225:9.0 226:85.0 227:1078.0 228:118.0 229:214.0 230:540.0 231:222.0 233:60.0 234:12.0 235:113.0 237:321.0 238:7.0 241:18.0 243:615.0 244:45.0 245:119.0 247:98.0 249:174.0 250:100.0 251:84.0 252:21.0 253:93.0 255:63.0 256:66.0 257:183.0 258:6.0 261:4.0 262:210.0 263:158.0 264:74.0 265:240.0 267:184.0 268:68.0 271:3.0 275:88.0 276:1.0 280:14.0 281:361.0 282:194.0 283:206.0 284:22.0 285:163.0 286:56.0 287:14.0 288:23.0 291:26.0 296:13.0 298:119.0 299:641.0 300:275.0 301:204.0 302:17.0 305:486.0 306:527.0 307:135.0 308:11.0 309:94.0 310:46.0 312:28.0 313:28.0 314:44.0 315:191.0 316:55.0 317:55.0 319:13.0 320:57.0 325:95.0 327:175.0 328:235.0 329:275.0 330:26.0 331:30.0 332:1.0 339:9.0 340:19.0 341:549.0 342:182.0 345:9.0 353:54.0 355:1023.0 356:80.0 357:18.0 359:34.0 361:2.0 367:32.0 369:191.0 370:353.0 371:185.0 373:118.0 374:2.0 375:8.0 384:7.0 385:13.0 387:45.0 389:32.0 399:19.0 400:5.0 401:31.0 402:182.0 403:273.0 404:137.0 405:11.0 410:4.0 413:37.0 415:168.0 416:116.0 417:64.0 429:17.0 430:85.0 434:21.0 443:18.0 444:42.0 445:521.0 446:298.0 447:17.0 448:16.0 453:22.0 456:4.0 459:18.0 460:402.0 461:375.0 462:16.0 463:29.0 468:12.0 475:134.0 476:78.0 477:61.0 478:9.0 488:8.0 489:69.0 490:124.0 491:67.0 492:33.0 493:3.0	66066	C12978	QYIXCDOBOSTCEI-FBVYSKEZSA-N
diglycerol	591074	103	34153	85:905.0 86:267.0 87:916.0 88:733.0 89:1908.0 90:196.0 91:131.0 92:18.0 93:172.0 94:64.0 95:124.0 97:55.0 98:65.0 99:905.0 100:425.0 101:11757.0 102:1309.0 103:41609.0 104:3967.0 105:1938.0 106:282.0 107:68.0 108:95.0 109:75.0 110:106.0 111:279.0 112:76.0 113:288.0 114:248.0 115:2298.0 116:4465.0 117:13368.0 118:1598.0 119:1251.0 120:68.0 121:193.0 122:90.0 123:11.0 124:35.0 127:50.0 129:14510.0 130:4792.0 131:8043.0 132:1182.0 133:9297.0 134:1591.0 135:853.0 136:175.0 137:41.0 138:26.0 139:3.0 140:116.0 141:80.0 142:98.0 143:2223.0 144:355.0 145:5011.0 146:620.0 147:23463.0 148:3950.0 149:3098.0 150:441.0 151:290.0 152:11.0 153:85.0 154:5.0 155:114.0 156:121.0 157:300.0 158:196.0 159:519.0 160:85.0 161:157.0 162:120.0 163:1019.0 164:243.0 165:173.0 166:25.0 167:168.0 168:112.0 169:323.0 170:52.0 171:803.0 172:85.0 173:289.0 174:80.0 175:1165.0 176:207.0 177:562.0 178:75.0 179:131.0 181:155.0 182:33.0 183:135.0 184:567.0 185:332.0 186:62.0 187:136.0 188:191.0 189:1389.0 190:280.0 191:902.0 192:133.0 193:349.0 194:23.0 195:303.0 196:52.0 197:55.0 198:53.0 200:16.0 203:2033.0 204:2490.0 205:8677.0 206:1699.0 207:1495.0 208:269.0 209:113.0 210:59.0 211:1138.0 212:379.0 213:196.0 216:35.0 217:10867.0 218:4086.0 219:5079.0 220:1127.0 221:539.0 222:162.0 223:99.0 224:30.0 225:172.0 226:86.0 227:312.0 228:34.0 229:67.0 231:198.0 232:121.0 233:138.0 234:124.0 235:98.0 236:20.0 237:46.0 238:5.0 239:10.0 240:39.0 241:213.0 242:8.0 243:156.0 244:90.0 245:69.0 246:6.0 247:237.0 248:105.0 249:351.0 250:38.0 253:37.0 255:1.0 256:252.0 257:60.0 259:314.0 260:38.0 261:988.0 262:256.0 263:83.0 264:17.0 269:14.0 270:16.0 274:102.0 277:78.0 279:10.0 282:11.0 283:20.0 284:27.0 285:169.0 286:39.0 287:46.0 291:45.0 292:49.0 293:181.0 294:2.0 295:38.0 298:123.0 299:2763.0 300:701.0 301:342.0 302:94.0 303:23.0 306:75.0 307:53.0 310:20.0 313:21.0 314:88.0 315:561.0 316:141.0 317:70.0 319:123.0 320:99.0 327:39.0 328:156.0 329:13.0 330:48.0 336:5.0 341:135.0 342:37.0 343:47.0 347:11.0 349:48.0 350:29.0 351:31.0 353:20.0 356:21.0 357:1752.0 358:484.0 359:316.0 360:82.0 361:38.0 364:811.0 365:291.0 366:139.0 367:29.0 370:209.0 371:45.0 372:23.0 373:128.0 374:103.0 375:20.0 376:48.0 386:47.0 387:207.0 388:63.0 389:106.0 390:26.0 391:29.0 395:3.0 406:20.0 408:20.0 409:5.0 411:38.0 415:27.0 420:22.0 431:8.0 435:8.0 436:8.0 439:1.0 440:9.0 445:250.0 446:55.0 447:69.0 456:23.0 467:14.0 481:3.0	42953		GPLRAVKSCUXZTP-UHFFFAOYSA-N
D-erythro-sphingosine	859500	204	126903	100:421.0 114:218.0 116:303.0 128:133.0 129:310.0 130:24.0 147:380.0 155:21.0 188:166.0 202:115.0 204:5513.0 205:732.0 206:427.0 223:20.0 345:29.0	5280335	C00319	WWUZIQQURGPMPG-KRWOKUGFSA-N
deoxycholic acid	1106875	255	114648	85:547.0 86:120.0 87:216.0 88:121.0 89:518.0 91:4875.0 92:464.0 93:4870.0 94:631.0 95:3302.0 96:180.0 97:350.0 99:223.0 101:665.0 102:68.0 103:871.0 104:157.0 105:4838.0 106:564.0 107:3674.0 108:368.0 109:1502.0 110:117.0 111:115.0 113:193.0 114:61.0 115:649.0 116:930.0 117:5273.0 118:557.0 119:2667.0 120:495.0 121:1582.0 122:437.0 123:268.0 124:85.0 125:104.0 127:277.0 128:386.0 129:5214.0 130:668.0 131:2497.0 132:697.0 133:2536.0 134:600.0 135:976.0 136:42.0 137:78.0 139:34.0 141:177.0 142:262.0 143:1396.0 144:305.0 145:2919.0 146:563.0 147:4233.0 148:768.0 149:1557.0 150:132.0 151:171.0 152:100.0 153:118.0 154:54.0 155:421.0 156:336.0 157:834.0 158:202.0 159:1471.0 160:299.0 161:810.0 162:55.0 163:426.0 165:71.0 166:80.0 167:91.0 168:135.0 169:292.0 171:423.0 172:100.0 173:1302.0 174:256.0 175:403.0 176:305.0 177:209.0 178:74.0 179:62.0 181:41.0 182:71.0 183:218.0 185:390.0 186:59.0 187:324.0 189:187.0 190:49.0 191:111.0 193:106.0 195:74.0 197:75.0 199:504.0 200:111.0 201:316.0 203:329.0 204:55.0 205:61.0 211:176.0 212:336.0 213:491.0 214:293.0 215:229.0 216:112.0 217:46.0 219:38.0 223:47.0 226:59.0 227:118.0 228:141.0 229:143.0 236:28.0 237:56.0 240:55.0 241:89.0 242:50.0 246:26.0 253:115.0 254:470.0 255:8565.0 256:1602.0 257:210.0 258:38.0 265:28.0 266:1006.0 267:252.0 268:100.0 272:26.0 281:59.0 282:35.0 283:148.0 284:60.0 297:44.0 303:63.0 315:39.0 319:131.0 320:64.0 321:23.0 330:18.0 334:30.0 338:33.0 340:26.0 344:110.0 345:222.0 346:115.0 348:18.0 349:40.0 369:42.0 372:44.0 375:50.0 376:29.0 380:18.0 383:30.0 385:16.0 387:25.0 394:34.0 397:16.0 413:69.0 422:24.0 428:414.0 429:283.0 430:51.0	222528	C04483	KXGVEGMKQFWNSR-LLQZFEROSA-N
daidzein	1013259	398	115854	88:418.0 89:2048.0 90:422.0 91:1774.0 93:588.0 94:218.0 95:506.0 98:126.0 99:106.0 100:61.0 101:497.0 102:129.0 105:469.0 107:338.0 108:179.0 109:180.0 111:379.0 112:23.0 113:149.0 114:101.0 115:2219.0 117:592.0 118:164.0 119:1360.0 120:245.0 121:680.0 123:14.0 124:76.0 125:177.0 128:41.0 132:354.0 133:410.0 134:45.0 135:845.0 137:337.0 139:376.0 141:219.0 145:844.0 146:246.0 147:3151.0 149:1208.0 150:369.0 151:577.0 152:1120.0 153:223.0 154:340.0 155:43.0 159:197.0 161:210.0 162:399.0 163:1192.0 164:311.0 166:183.0 167:135.0 168:80.0 169:674.0 170:496.0 171:220.0 174:187.0 175:2733.0 176:979.0 177:814.0 178:64.0 181:164.0 182:49.0 184:4389.0 185:435.0 186:76.0 187:19.0 189:128.0 190:1239.0 191:347.0 193:349.0 194:175.0 195:128.0 199:16.0 203:51.0 206:76.0 207:488.0 208:358.0 209:297.0 210:14.0 221:225.0 222:29.0 223:143.0 225:118.0 235:365.0 236:92.0 237:321.0 240:10.0 241:117.0 252:29.0 253:682.0 265:64.0 266:218.0 269:127.0 279:40.0 280:38.0 281:288.0 282:274.0 283:520.0 293:29.0 294:92.0 295:69.0 299:35.0 309:222.0 310:166.0 311:753.0 312:67.0 313:43.0 323:157.0 324:148.0 325:576.0 326:96.0 327:212.0 339:54.0 341:126.0 354:133.0 355:1920.0 356:915.0 357:137.0 358:119.0 367:52.0 368:20.0 369:149.0 381:98.0 382:629.0 383:10319.0 384:3799.0 385:1052.0 386:110.0 387:102.0 391:41.0 392:9.0 396:119.0 397:2264.0 398:11304.0 399:4087.0 400:1375.0 401:20.0	5281708	C10208	ZQSIJRDFPHDXIC-UHFFFAOYSA-N
cytosin	486724	254	2186	85:305.0 86:945.0 88:631.0 89:66.0 91:93.0 92:12.0 93:60.0 94:50.0 95:688.0 96:493.0 97:996.0 98:12707.0 99:1818.0 100:5096.0 101:1193.0 102:433.0 103:101.0 104:99.0 105:431.0 106:204.0 107:67.0 108:20.0 109:92.0 110:178.0 111:229.0 112:504.0 113:1713.0 114:980.0 115:589.0 116:686.0 117:327.0 118:47.0 120:75.0 123:207.0 124:149.0 125:2555.0 126:219.0 127:121.0 128:47.0 129:459.0 130:1719.0 131:511.0 132:336.0 133:465.0 134:102.0 135:97.0 136:71.0 137:73.0 138:109.0 139:59.0 140:535.0 141:151.0 143:279.0 144:73.0 145:109.0 146:1329.0 147:3418.0 148:489.0 149:94.0 150:439.0 151:64.0 152:193.0 153:99.0 154:59.0 155:231.0 161:6.0 164:11.0 166:71.0 167:184.0 168:1124.0 169:155.0 170:6298.0 171:1452.0 172:635.0 173:122.0 178:2.0 181:40.0 182:790.0 183:354.0 184:187.0 186:38.0 187:37.0 189:35.0 190:76.0 192:1.0 194:11.0 197:439.0 198:127.0 199:69.0 201:1.0 204:5.0 205:9.0 206:2.0 207:1.0 208:207.0 210:10.0 211:33.0 212:33.0 213:61.0 215:67.0 219:2.0 220:8.0 221:5.0 223:57.0 224:390.0 225:98.0 228:12.0 230:550.0 238:2174.0 239:405.0 240:10337.0 241:2300.0 242:765.0 243:156.0 246:4.0 247:3.0 248:1.0 249:3.0 252:3.0 253:1.0 254:11187.0 255:5242.0 256:1410.0 257:386.0 258:231.0 268:2.0 273:21.0 275:28.0 288:2.0 291:1.0 293:2.0 307:6.0 326:27.0 349:21.0 412:13.0 424:21.0 482:19.0 485:24.0	597	C00380	OPTASPLRGRRNAP-UHFFFAOYSA-N
cystine	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
cysteine	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
creatinine	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
conduritol-beta-epoxide	675635	318	2670	85:36.0 86:264.0 87:119.0 89:71.0 90:3.0 96:4.0 97:45.0 100:25.0 101:25.0 102:89.0 103:1499.0 104:98.0 106:19.0 108:25.0 110:52.0 111:13.0 113:96.0 114:7.0 115:120.0 116:89.0 117:65.0 120:22.0 121:16.0 122:20.0 125:21.0 126:64.0 127:5.0 128:52.0 129:2124.0 130:118.0 131:398.0 132:68.0 133:1415.0 139:13.0 140:24.0 141:13.0 142:4.0 143:397.0 144:106.0 146:101.0 147:5675.0 148:698.0 149:369.0 150:2.0 153:7.0 154:265.0 159:257.0 160:21.0 161:150.0 162:2.0 164:1.0 167:6.0 169:31.0 171:69.0 172:1.0 174:7.0 176:19.0 177:98.0 178:19.0 179:437.0 180:61.0 182:17.0 184:26.0 185:24.0 187:24.0 189:113.0 190:146.0 191:2677.0 192:388.0 193:165.0 197:141.0 198:1.0 199:61.0 200:33.0 202:8.0 204:806.0 205:402.0 206:111.0 208:1.0 211:9.0 213:15.0 215:50.0 217:4038.0 218:487.0 219:244.0 220:186.0 221:455.0 222:43.0 223:2.0 227:30.0 228:8.0 229:11.0 230:77.0 233:165.0 234:14.0 237:7.0 239:75.0 240:3.0 241:257.0 242:41.0 243:116.0 244:58.0 247:15.0 253:22.0 255:23.0 256:8.0 257:681.0 258:125.0 260:77.0 261:37.0 265:1048.0 266:188.0 267:197.0 268:72.0 270:11.0 271:17.0 272:24.0 274:15.0 277:1.0 278:4.0 279:26.0 282:19.0 283:9.0 286:27.0 288:14.0 289:59.0 291:247.0 292:34.0 293:78.0 295:12.0 298:26.0 300:18.0 301:16.0 304:10.0 305:2404.0 306:625.0 307:293.0 308:31.0 309:5.0 314:34.0 315:109.0 316:16.0 317:40.0 318:2741.0 319:988.0 320:374.0 321:61.0 322:23.0 325:33.0 326:28.0 331:512.0 332:127.0 333:7.0 335:28.0 336:3.0 341:13.0 342:7.0 344:8.0 349:4.0 354:11.0 357:13.0 361:27.0 367:139.0 368:148.0 369:104.0 370:3.0 371:6.0 384:1.0 386:6.0 390:6.0 393:38.0 394:13.0 395:12.0 396:1.0 403:5.0 407:3.0 413:5.0 419:109.0 424:33.0 432:119.0 433:160.0 434:80.0 435:23.0 443:18.0 452:4.0 455:13.0 460:2.0 467:7.0 472:1.0 479:9.0 485:3.0 491:1.0 492:5.0 497:17.0	9989541		ZHMWOVGZCINIHW-SPHYCDKFSA-N
citric 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
cis-gondoic acid	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	BITHHVVYSMSWAG-KTKRTIGZSA-N
cholic acid	1109517	253	110403	86:112.0 87:393.0 91:1529.0 92:106.0 93:2143.0 94:725.0 95:890.0 98:123.0 99:478.0 101:1421.0 102:297.0 103:1585.0 105:1612.0 106:525.0 107:961.0 111:562.0 113:342.0 114:82.0 115:934.0 116:1665.0 117:5088.0 118:316.0 119:870.0 122:172.0 123:602.0 126:54.0 127:179.0 128:336.0 130:423.0 131:2675.0 133:1074.0 135:840.0 138:179.0 141:543.0 142:940.0 143:3459.0 144:581.0 145:1308.0 146:755.0 147:4753.0 148:388.0 149:1203.0 150:217.0 151:405.0 152:104.0 153:373.0 155:1068.0 156:465.0 157:2050.0 158:580.0 159:196.0 163:597.0 165:101.0 166:211.0 167:451.0 168:483.0 170:325.0 171:1277.0 172:359.0 173:1175.0 174:357.0 175:320.0 176:56.0 179:329.0 180:104.0 181:608.0 182:139.0 183:1068.0 184:353.0 185:128.0 186:40.0 187:482.0 188:188.0 191:61.0 193:517.0 194:167.0 196:240.0 197:362.0 198:239.0 199:873.0 200:395.0 201:610.0 203:353.0 204:191.0 205:235.0 206:189.0 207:567.0 208:193.0 209:546.0 210:205.0 211:1214.0 212:493.0 214:255.0 216:134.0 217:222.0 218:148.0 219:211.0 220:88.0 221:259.0 222:77.0 223:253.0 224:125.0 225:308.0 226:713.0 227:971.0 228:325.0 229:288.0 230:38.0 233:81.0 236:144.0 237:374.0 238:176.0 239:162.0 241:119.0 243:547.0 244:29.0 245:146.0 246:74.0 247:148.0 248:80.0 249:133.0 250:102.0 251:194.0 252:227.0 253:7859.0 254:1628.0 255:420.0 260:60.0 261:54.0 262:52.0 263:76.0 264:70.0 265:124.0 266:77.0 268:61.0 274:59.0 275:142.0 278:48.0 279:91.0 281:804.0 282:20.0 284:49.0 285:59.0 289:43.0 290:57.0 291:76.0 292:54.0 294:95.0 295:248.0 296:92.0 299:68.0 300:55.0 301:181.0 304:79.0 305:94.0 307:76.0 308:41.0 309:17.0 312:34.0 315:81.0 316:151.0 317:190.0 319:195.0 321:157.0 322:64.0 323:48.0 325:48.0 329:44.0 330:46.0 333:21.0 337:158.0 338:108.0 339:88.0 341:103.0 343:2393.0 344:639.0 345:276.0 346:98.0 349:57.0 359:47.0 360:54.0 361:97.0 366:37.0 368:46.0 369:20.0 370:53.0 371:98.0 372:175.0 373:93.0 382:44.0 383:68.0 384:56.0 386:54.0 388:32.0 389:24.0 390:35.0 391:42.0 396:56.0 397:60.0 398:30.0 404:58.0 405:42.0 406:40.0 407:87.0 408:83.0 409:94.0 411:153.0 412:75.0 413:89.0 415:47.0 416:64.0 417:59.0 418:34.0 420:59.0 421:41.0 422:37.0 423:50.0 424:43.0 426:994.0 427:662.0 428:299.0 429:104.0 430:68.0 431:31.0 432:68.0 433:106.0 435:32.0 438:69.0 439:39.0 441:37.0 442:51.0 444:34.0 445:37.0 446:54.0 447:47.0 448:39.0 452:46.0 455:45.0 457:57.0 458:103.0 459:100.0 461:7.0 463:26.0 465:38.0 466:34.0 467:40.0 469:85.0 470:32.0 473:28.0 474:71.0 478:49.0 483:50.0 488:54.0 491:38.0 492:42.0 495:50.0 498:51.0	221493	C05463	BHQCQFFYRZLCQQ-OELDTZBJSA-N
cholesterol	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
cellobiose	932179	204	1373	85:169.0 86:40.0 87:224.0 89:1164.0 93:16.0 95:81.0 96:78.0 97:144.0 99:39.0 100:142.0 101:420.0 102:239.0 103:2566.0 104:303.0 105:530.0 107:39.0 108:20.0 113:215.0 114:2.0 115:122.0 116:171.0 117:1882.0 119:55.0 123:25.0 125:56.0 127:215.0 129:1861.0 130:230.0 131:535.0 132:80.0 133:993.0 141:125.0 142:21.0 143:419.0 144:69.0 145:87.0 146:72.0 147:5903.0 148:921.0 149:340.0 155:337.0 156:102.0 157:308.0 159:101.0 160:711.0 161:166.0 162:103.0 163:212.0 165:54.0 166:53.0 167:40.0 169:754.0 170:151.0 171:22.0 173:147.0 177:72.0 183:91.0 187:25.0 189:441.0 191:683.0 192:99.0 193:4.0 200:19.0 203:74.0 204:3798.0 205:1516.0 206:247.0 210:83.0 216:40.0 217:2047.0 218:429.0 219:68.0 220:36.0 221:143.0 229:139.0 231:159.0 232:71.0 233:137.0 241:13.0 243:224.0 244:122.0 245:51.0 246:46.0 247:56.0 254:10.0 255:39.0 256:9.0 257:90.0 259:66.0 262:59.0 269:77.0 270:77.0 271:387.0 272:77.0 273:91.0 274:50.0 275:63.0 277:34.0 279:57.0 281:52.0 288:46.0 289:35.0 290:16.0 292:15.0 295:34.0 300:12.0 302:37.0 305:93.0 310:38.0 311:60.0 313:60.0 314:50.0 315:29.0 317:80.0 318:44.0 319:476.0 320:181.0 321:114.0 322:73.0 324:43.0 325:52.0 329:71.0 331:146.0 332:98.0 347:20.0 348:32.0 349:66.0 356:7.0 358:70.0 359:78.0 360:71.0 361:1011.0 362:372.0 363:206.0 364:13.0 365:27.0 367:19.0 371:44.0 377:25.0 378:47.0 379:25.0 381:47.0 382:17.0 384:34.0 386:46.0 389:48.0 390:63.0 393:34.0 414:50.0 419:37.0 426:14.0 451:13.0 470:21.0 499:35.0	6255	C01971	GUBGYTABKSRVRQ-QUYVBRFLSA-N
catechol	376695	254	31654	91:577.0 92:334.0 93:115.0 95:3.0 99:82.0 100:110.0 103:11.0 105:263.0 107:8.0 108:313.0 109:65.0 114:59.0 123:37.0 127:337.0 130:41.0 131:58.0 132:7.0 133:23.0 134:138.0 135:40.0 136:2070.0 137:379.0 138:55.0 143:19.0 149:304.0 151:2501.0 152:226.0 153:73.0 161:9.0 165:10.0 166:1403.0 167:230.0 168:17.0 171:128.0 172:68.0 173:10.0 178:5.0 179:97.0 181:38.0 182:33.0 186:72.0 193:38.0 195:8.0 199:3.0 200:7.0 209:12.0 211:10.0 223:68.0 224:6.0 239:1241.0 240:297.0 241:121.0 254:1884.0 255:453.0 256:143.0 257:35.0 260:6.0 261:1.0 311:1.0 325:33.0 329:4.0 333:1.0 345:4.0 372:3.0 374:5.0 391:8.0 410:17.0 426:6.0 446:6.0 447:5.0 466:6.0 490:4.0 495:3.0	289	C00090	YCIMNLLNPGFGHC-UHFFFAOYSA-N
caprylic acid	343457	201	6866	85:59.0 86:798.0 87:223.0 88:510.0 89:1377.0 90:189.0 95:33.0 97:16.0 98:32.0 99:40.0 100:399.0 101:2158.0 102:361.0 103:5236.0 104:718.0 105:608.0 106:42.0 109:166.0 110:56.0 113:210.0 114:71.0 115:93.0 116:330.0 117:11722.0 118:1237.0 119:890.0 120:77.0 126:65.0 129:2848.0 130:455.0 131:1940.0 132:1583.0 133:4028.0 134:684.0 135:115.0 140:1.0 142:10.0 143:100.0 145:423.0 146:62.0 147:4390.0 148:1733.0 149:996.0 150:204.0 155:2.0 156:2.0 157:95.0 159:256.0 161:22.0 163:118.0 164:33.0 168:151.0 173:69.0 174:1128.0 175:777.0 176:295.0 177:209.0 187:36.0 188:13.0 192:30.0 199:2.0 200:2.0 201:2573.0 202:416.0 203:338.0 204:445.0 205:2222.0 206:569.0 208:12.0 217:91.0 219:177.0 220:137.0 221:172.0 224:2.0 229:5.0 232:10.0 233:3.0 234:21.0 238:6.0 239:7.0 240:1.0 241:2.0 252:2.0 253:2.0 254:10.0 256:5.0 257:3.0 258:1.0 260:3.0 261:1.0 262:6.0 264:8.0 266:19.0 270:2.0 271:3.0 272:1.0 273:1.0 274:4.0 279:49.0 280:17.0 282:1.0 287:29.0 289:14.0 290:8.0 292:1.0 293:101.0 294:11.0 295:32.0 304:4.0 307:3.0 308:4.0 309:4.0 310:26.0 311:1.0 313:2.0 318:2.0 324:3.0 325:17.0 326:89.0 327:10.0 329:25.0 330:11.0 339:6.0 340:7.0 341:27.0 342:16.0 343:39.0 344:16.0 345:8.0 346:23.0 356:25.0 357:14.0 358:30.0 359:44.0 360:52.0 361:7.0 363:27.0 364:34.0 376:21.0 377:11.0 378:17.0 379:17.0 380:10.0 388:2.0 390:6.0 391:27.0 392:11.0 394:25.0 396:2.0 407:9.0 408:21.0 409:13.0 410:8.0 413:9.0 419:6.0 421:15.0 422:19.0 425:32.0 426:42.0 428:14.0 432:10.0 433:5.0 437:1.0 441:11.0 443:7.0 446:39.0 455:7.0 459:8.0 462:17.0 472:11.0 473:9.0 477:11.0 478:39.0 479:15.0 481:5.0 483:4.0 486:6.0 494:13.0 498:6.0	379	C06423	WWZKQHOCKIZLMA-UHFFFAOYSA-N
capric acid	452386	229	50422	86:58.0 95:73.0 100:128.0 115:203.0 116:59.0 117:1692.0 118:22.0 129:683.0 130:12.0 131:212.0 132:438.0 143:65.0 145:173.0 154:11.0 168:16.0 183:18.0 185:23.0 201:16.0 229:495.0 230:98.0 243:21.0 244:16.0 338:5.0 388:4.0 421:13.0 452:4.0 478:6.0 497:4.0	2969	C01571	GHVNFZFCNZKVNT-UHFFFAOYSA-N
butyrolactam NIST	277199	142	2047	85:20.0 86:58.0 88:236.0 89:101.0 99:89.0 100:965.0 101:112.0 102:36.0 107:15.0 108:64.0 110:113.0 112:60.0 113:20.0 114:80.0 115:83.0 116:36.0 134:97.0 140:21.0 142:4184.0 143:458.0 144:89.0 155:31.0 156:217.0 157:779.0 158:23.0 173:153.0 184:27.0 185:7.0 199:33.0 213:132.0 302:10.0 306:2.0 314:3.0	12025		HNJBEVLQSNELDL-UHFFFAOYSA-N
butane-2,3-diol NIST	205778	117	485	86:129.0 87:1127.0 88:621.0 94:64.0 101:985.0 102:817.0 103:711.0 104:132.0 105:215.0 106:25.0 110:70.0 113:133.0 115:634.0 116:608.0 117:34024.0 118:3483.0 119:1369.0 120:52.0 125:36.0 127:157.0 129:384.0 131:1115.0 132:285.0 133:2648.0 135:67.0 138:16.0 139:52.0 141:34.0 142:52.0 144:30.0 145:56.0 147:9540.0 148:2021.0 149:1454.0 150:98.0 157:44.0 161:36.0 166:51.0 167:48.0 170:14.0 171:19.0 174:45.0 177:22.0 181:48.0 185:47.0 187:41.0 196:35.0 202:21.0 203:25.0 204:27.0 206:16.0 209:16.0 214:13.0 216:27.0 217:31.0 219:299.0 220:70.0 222:28.0 225:25.0 226:14.0 230:23.0 239:9.0 246:16.0 251:14.0 255:11.0 256:18.0 258:7.0 260:18.0 263:22.0 265:23.0 267:19.0 268:30.0 277:17.0 278:30.0 279:14.0 283:38.0 285:41.0 286:25.0 287:12.0 289:13.0 293:26.0 294:12.0 297:26.0 298:14.0 299:41.0 300:26.0 301:39.0 302:15.0 304:13.0 305:14.0 306:17.0 307:34.0 309:28.0 310:37.0 311:9.0 312:12.0 313:20.0 314:47.0 318:21.0 321:12.0 323:39.0 325:17.0 330:35.0 331:14.0 332:31.0 338:15.0 344:45.0 348:15.0 360:20.0 364:22.0 365:9.0 368:30.0 369:19.0 372:20.0 373:25.0 374:28.0 377:18.0 378:12.0 381:9.0 382:25.0 383:26.0 385:14.0 391:35.0 402:17.0 409:15.0 416:14.0 435:21.0 442:17.0 443:53.0 446:44.0 452:8.0 454:12.0 459:39.0 463:10.0 468:29.0 474:24.0 475:22.0 477:34.0 478:13.0 481:48.0 495:15.0	262	C03046	OWBTYPJTUOEWEK-UHFFFAOYSA-N
biphenyl	426625	154	68719	89:3302.0 97:316.0 107:235.0 124:383.0 136:397.0 137:350.0 139:89.0 152:471.0 154:23828.0 155:316.0 156:3822.0 157:1218.0 174:2709.0 175:157.0 183:108.0 184:13.0 187:110.0 216:13.0 228:376.0 229:264.0 274:94.0 277:19.0 279:11.0 313:1.0 323:3.0 324:4.0 332:5.0 336:1.0 353:1.0 368:1.0 398:3.0 403:2.0 405:7.0 407:4.0 418:2.0 421:5.0 424:3.0 425:11.0 427:3.0 431:2.0 438:6.0 440:3.0 442:4.0 445:1.0 446:8.0 454:1.0 460:3.0 466:1.0 470:3.0 486:1.0 487:4.0 490:2.0 491:5.0 494:3.0 496:2.0 499:9.0	7095	C06588	ZUOUZKKEUPVFJK-UHFFFAOYSA-N
beta-sitosterol	1128225	129	3174	85:2766.0 86:101.0 87:57.0 89:458.0 91:5648.0 92:1009.0 93:4837.0 94:854.0 95:7005.0 96:398.0 97:1583.0 98:69.0 99:841.0 101:529.0 102:39.0 103:648.0 104:289.0 105:5798.0 106:1007.0 107:5082.0 108:945.0 109:3381.0 110:296.0 111:1228.0 112:109.0 113:310.0 114:25.0 115:1041.0 116:430.0 117:2402.0 118:725.0 119:4929.0 120:2342.0 121:4665.0 122:692.0 123:1370.0 124:121.0 125:512.0 127:195.0 128:627.0 129:14060.0 130:2151.0 131:3289.0 132:994.0 133:3024.0 134:689.0 135:1929.0 136:384.0 137:610.0 138:105.0 139:188.0 141:470.0 142:415.0 143:2336.0 144:809.0 145:4269.0 146:1037.0 147:1361.0 148:839.0 149:1042.0 150:139.0 151:321.0 152:124.0 153:214.0 154:36.0 155:954.0 156:291.0 157:1007.0 158:563.0 159:2523.0 160:1767.0 161:2070.0 162:578.0 163:1438.0 164:177.0 165:313.0 166:48.0 167:147.0 168:104.0 169:396.0 170:109.0 171:709.0 172:279.0 173:1495.0 174:462.0 175:723.0 176:207.0 177:528.0 178:79.0 179:232.0 180:31.0 181:286.0 182:167.0 183:217.0 185:453.0 186:181.0 187:373.0 188:113.0 189:478.0 190:114.0 191:187.0 192:111.0 193:179.0 194:144.0 195:142.0 196:185.0 197:283.0 198:62.0 199:563.0 200:169.0 201:433.0 202:74.0 203:579.0 204:45.0 205:144.0 207:648.0 208:411.0 209:152.0 210:116.0 211:49.0 212:20.0 213:827.0 214:290.0 215:499.0 216:106.0 217:483.0 218:82.0 219:62.0 220:15.0 221:203.0 222:32.0 224:24.0 225:86.0 227:232.0 228:125.0 229:229.0 230:60.0 231:186.0 232:15.0 233:53.0 234:55.0 235:129.0 239:46.0 240:45.0 241:145.0 242:15.0 243:27.0 245:178.0 246:26.0 247:187.0 248:88.0 249:55.0 250:55.0 251:39.0 252:8.0 253:90.0 254:49.0 255:885.0 256:154.0 257:59.0 258:30.0 259:139.0 260:21.0 261:152.0 262:36.0 263:35.0 265:58.0 266:20.0 267:40.0 269:12.0 270:8.0 271:6.0 272:1.0 273:90.0 274:93.0 275:356.0 276:51.0 277:27.0 278:20.0 281:142.0 282:33.0 283:121.0 284:51.0 287:37.0 288:37.0 289:50.0 291:26.0 295:26.0 297:27.0 299:61.0 301:15.0 302:67.0 303:65.0 304:32.0 305:16.0 309:15.0 313:13.0 314:27.0 315:22.0 316:6.0 318:25.0 320:5.0 321:3.0 323:30.0 327:48.0 328:17.0 329:81.0 330:21.0 332:10.0 336:1.0 337:21.0 339:5.0 340:18.0 341:8.0 342:27.0 344:26.0 345:12.0 347:10.0 350:15.0 352:1.0 354:78.0 355:150.0 356:348.0 357:1139.0 358:350.0 359:9.0 364:6.0 365:25.0 366:6.0 367:3.0 368:52.0 369:2.0 379:3.0 380:17.0 381:450.0 382:234.0 383:67.0 384:33.0 386:22.0 388:23.0 391:17.0 393:15.0 395:55.0 396:1119.0 397:519.0 398:108.0 399:9.0 404:21.0 409:21.0 411:18.0 416:40.0 418:27.0 423:21.0 429:17.0 432:23.0 434:5.0 437:2.0 439:23.0 440:12.0 441:19.0 444:21.0 447:8.0 453:2.0 457:16.0 458:30.0 470:10.0 471:99.0 472:88.0 474:6.0 476:17.0 478:18.0 480:6.0 481:6.0 485:33.0 486:298.0 487:263.0 488:96.0 490:18.0 493:1.0 495:11.0	222284	C01753	KZJWDPNRJALLNS-VJSFXXLFSA-N
beta-alanine	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
benzoic acid	339067	179	36	86:343.0 87:342.0 88:702.0 89:324.0 90:144.0 91:469.0 93:84.0 95:73.0 98:224.0 101:459.0 102:419.0 103:2363.0 105:19922.0 106:1506.0 107:541.0 108:41.0 109:28.0 115:81.0 116:11012.0 117:1187.0 118:403.0 119:326.0 120:194.0 121:192.0 128:258.0 130:1267.0 131:785.0 132:5944.0 133:1178.0 134:622.0 135:12484.0 136:1522.0 137:356.0 139:52.0 144:953.0 146:581.0 149:399.0 158:68.0 159:237.0 160:66.0 161:45.0 163:48.0 167:18.0 169:14.0 178:46.0 179:11997.0 180:1513.0 181:445.0 182:55.0 184:37.0 188:108.0 193:73.0 194:797.0 195:74.0 219:190.0 234:165.0 237:19.0 255:24.0 270:29.0 271:17.0 286:14.0 287:14.0 289:27.0 291:17.0 292:21.0 297:17.0 298:13.0 320:16.0 324:22.0 329:13.0 330:27.0 347:33.0 350:16.0 390:23.0 396:23.0 399:21.0 402:25.0 409:21.0 433:19.0 443:28.0 445:12.0 447:16.0 460:17.0 462:12.0 478:20.0 486:23.0 492:29.0 497:16.0	243	C00180	WPYMKLBDIGXBTP-UHFFFAOYSA-N
behenic 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
aspartic acid	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
asparagine	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
arachidonic acid	837115	91	64589	85:8972.0 88:4884.0 89:53747.0 90:12379.0 91:1986143.0 92:445814.0 93:1024668.0 94:368422.0 95:357548.0 96:41847.0 97:27251.0 103:48984.0 104:123674.0 105:867808.0 106:682595.0 107:374732.0 108:454293.0 109:137838.0 110:8677.0 111:1163.0 115:121297.0 117:1291545.0 118:216358.0 119:711032.0 120:374816.0 121:180393.0 122:78287.0 123:24472.0 127:6430.0 128:51855.0 129:620669.0 130:124204.0 131:502742.0 132:194088.0 133:396607.0 134:161515.0 135:137351.0 136:30040.0 137:13484.0 139:4079.0 141:58375.0 142:12821.0 143:113525.0 144:36299.0 145:361157.0 146:141879.0 147:31004.0 148:111728.0 149:42212.0 150:12941.0 151:17169.0 153:5343.0 155:52070.0 157:126146.0 159:165960.0 160:91700.0 161:139042.0 162:78707.0 163:24013.0 164:6398.0 165:10064.0 167:12174.0 168:1690.0 169:84795.0 170:17479.0 171:170016.0 172:26966.0 173:160013.0 175:144087.0 176:45085.0 177:8794.0 181:23088.0 182:6733.0 183:63794.0 184:14626.0 185:67512.0 186:18660.0 187:98992.0 188:41790.0 189:26174.0 190:3190.0 194:477.0 195:20139.0 197:75662.0 198:16144.0 199:55186.0 200:17331.0 201:92678.0 202:29604.0 203:11505.0 209:12044.0 210:812.0 211:20662.0 212:6201.0 213:32881.0 214:10300.0 215:83360.0 216:15850.0 218:47384.0 219:15319.0 220:5832.0 221:4679.0 222:180.0 223:22043.0 224:4828.0 225:11066.0 227:15326.0 228:5751.0 229:9293.0 230:1903.0 235:11487.0 236:2742.0 237:16920.0 238:43172.0 239:11464.0 240:1521.0 241:11180.0 242:12465.0 243:3069.0 247:3253.0 249:8100.0 250:3046.0 251:8052.0 252:6304.0 255:6725.0 256:2182.0 261:1744.0 263:5324.0 264:1203.0 265:6356.0 266:4882.0 267:4919.0 275:3773.0 276:998.0 277:6444.0 278:13014.0 279:5115.0 280:311.0 289:792.0 291:4069.0 292:4419.0 293:2779.0 294:1803.0 303:3008.0 305:14304.0 306:5626.0 317:1572.0 331:5236.0 332:1031.0 333:1662.0 345:4497.0 346:2416.0 359:6178.0 360:2762.0 369:645.0 370:199.0 371:2932.0 372:1019.0 374:2092.0 375:535.0 376:46.0 391:736.0 439:437.0 440:145.0 465:495.0 472:459.0 473:559.0 474:575.0 475:431.0 484:160.0 485:168.0 486:27.0 487:1.0 488:110.0 500:103.0	444899	C00219	YZXBAPSDXZZRGB-DOFZRALJSA-N
arachidic acid	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
aminomalonate	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	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
allantoic acid	723539	259	33396	85:931.0 86:1013.0 87:7234.0 88:654.0 89:2054.0 90:248.0 91:98.0 94:95.0 95:142.0 96:47.0 97:165.0 98:350.0 99:2261.0 100:9472.0 101:4215.0 102:1387.0 103:3977.0 104:351.0 105:449.0 106:56.0 109:108.0 110:221.0 111:282.0 112:276.0 113:1431.0 114:799.0 115:1382.0 116:3650.0 117:7368.0 118:901.0 119:366.0 122:34.0 123:97.0 125:50.0 126:90.0 127:333.0 128:446.0 129:6623.0 130:1981.0 131:2146.0 132:1641.0 133:2519.0 134:247.0 135:35.0 137:164.0 138:22.0 139:104.0 140:135.0 141:447.0 142:319.0 143:1187.0 144:559.0 145:184.0 146:285.0 147:11169.0 148:1893.0 149:1161.0 150:112.0 151:28.0 152:36.0 153:179.0 154:394.0 155:391.0 156:333.0 157:2287.0 158:1288.0 159:528.0 160:217.0 161:143.0 163:114.0 164:7.0 167:111.0 168:138.0 169:277.0 170:368.0 171:1786.0 172:903.0 173:3096.0 175:366.0 179:57.0 180:22.0 181:42.0 182:57.0 183:199.0 184:334.0 185:345.0 186:624.0 187:524.0 188:513.0 189:5826.0 190:1068.0 191:603.0 194:6.0 195:126.0 196:100.0 197:124.0 198:126.0 199:70.0 200:648.0 201:481.0 202:3435.0 203:653.0 204:733.0 205:3442.0 206:656.0 207:246.0 209:73.0 210:160.0 211:146.0 212:139.0 213:544.0 214:190.0 215:211.0 216:151.0 217:1291.0 218:273.0 219:75.0 221:318.0 222:32.0 223:141.0 224:1.0 225:60.0 227:200.0 228:212.0 229:542.0 230:233.0 231:749.0 232:188.0 233:7.0 237:73.0 238:168.0 239:27.0 240:19.0 241:101.0 242:254.0 243:1576.0 244:483.0 245:219.0 246:87.0 247:34.0 251:11.0 253:7.0 255:204.0 256:68.0 257:101.0 258:327.0 259:5736.0 260:1352.0 261:570.0 262:80.0 267:37.0 269:134.0 271:113.0 273:20.0 274:534.0 275:236.0 276:17.0 277:35.0 280:14.0 281:36.0 282:13.0 283:270.0 284:142.0 285:235.0 286:44.0 287:39.0 291:89.0 292:17.0 295:70.0 296:8.0 297:1.0 298:16.0 300:27.0 301:37.0 303:40.0 305:50.0 307:32.0 311:79.0 313:61.0 314:139.0 315:16.0 319:1779.0 320:551.0 321:153.0 322:52.0 323:3.0 325:2.0 327:113.0 328:49.0 329:35.0 331:25.0 332:70.0 333:370.0 334:92.0 335:55.0 339:11.0 345:76.0 357:40.0 358:28.0 359:717.0 360:192.0 361:44.0 362:16.0 373:15.0 374:475.0 375:165.0 376:22.0 385:60.0 400:225.0 401:158.0 402:25.0 403:10.0 415:2.0 416:1.0 417:20.0 420:3.0 429:12.0 473:16.0	203	C00499	NUCLJNSWZCHRKL-UHFFFAOYSA-N
alanine-alanine	522546	116	84119	85:1571.0 86:1791.0 87:1892.0 88:597.0 89:299.0 95:10.0 97:488.0 98:97.0 99:267.0 100:3094.0 101:1284.0 102:1277.0 103:1716.0 104:302.0 105:510.0 108:53.0 110:263.0 112:207.0 113:220.0 114:776.0 115:651.0 116:37705.0 117:5721.0 118:3529.0 119:241.0 120:197.0 125:76.0 127:526.0 128:398.0 129:613.0 130:922.0 131:3033.0 132:917.0 133:608.0 134:137.0 139:44.0 140:598.0 142:82.0 143:282.0 144:545.0 147:37556.0 148:6466.0 149:2720.0 150:94.0 154:137.0 155:55.0 156:1452.0 157:2155.0 158:2298.0 159:4.0 169:107.0 170:24.0 171:173.0 173:53.0 174:604.0 182:2.0 186:654.0 187:115.0 188:87.0 199:92.0 200:16.0 204:38.0 211:327.0 212:6.0 216:18.0 220:40.0 227:91.0 239:123.0 245:119.0 256:20.0 259:15.0 260:35.0 267:1.0 283:20.0 289:93.0 291:5.0 299:4.0 300:1.0 301:1.0 302:1.0 303:1.0 329:1.0 345:1.0 376:7.0 435:20.0	5484352	C00993	DEFJQIDDEAULHB-IMJSIDKUSA-N
alanine	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	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
adenine	646534	264	1764	85:258.0 92:26.0 93:169.0 98:13.0 99:241.0 100:98.0 102:99.0 104:48.0 110:149.0 111:262.0 112:6.0 116:64.0 122:1.0 124:60.0 126:21.0 129:21.0 130:276.0 137:10.0 138:43.0 139:12.0 144:218.0 148:39.0 149:1110.0 150:48.0 152:17.0 153:364.0 157:26.0 158:2.0 160:15.0 162:52.0 164:56.0 165:208.0 166:57.0 167:27.0 180:42.0 192:582.0 202:3.0 205:36.0 206:131.0 219:65.0 221:9.0 223:14.0 225:69.0 226:52.0 235:9.0 237:68.0 238:3.0 255:145.0 264:2576.0 265:565.0 266:248.0 278:7.0 279:415.0 280:50.0 282:57.0 292:9.0 293:27.0 309:145.0 425:12.0 447:1.0 470:29.0 481:9.0	190	C00147	GFFGJBXGBJISGV-UHFFFAOYSA-N
acetophenone NIST	238615	105	3524	86:906.0 88:164.0 89:151.0 90:168.0 91:361.0 93:122.0 100:74.0 101:78.0 105:13689.0 106:1307.0 107:1282.0 108:48.0 109:132.0 110:664.0 111:19.0 113:175.0 118:297.0 120:3526.0 121:255.0 122:31.0 123:5.0 124:44.0 130:1267.0 134:1971.0 135:186.0 136:84.0 137:138.0 140:164.0 143:283.0 144:14.0 146:236.0 151:431.0 152:157.0 153:77.0 154:24.0 155:143.0 164:6.0 167:4.0 170:21.0 173:13.0 179:24.0 184:501.0 186:37.0 199:285.0 203:30.0 207:37.0 208:47.0 212:19.0 213:2.0 217:31.0 219:40.0 220:41.0 224:34.0 226:15.0 240:10.0 244:350.0 245:20.0 246:8.0 248:34.0 252:4.0 256:1.0 262:78.0 263:23.0 266:4.0 268:22.0 269:9.0 272:8.0 274:24.0 277:1.0 281:16.0 282:27.0 292:19.0 299:19.0 300:28.0 303:19.0 307:10.0 308:9.0 310:12.0 314:15.0 317:1.0 322:4.0 338:5.0 340:49.0 347:15.0 354:13.0 370:14.0 374:1.0 379:22.0 381:17.0 388:20.0 392:9.0 394:2.0 400:29.0 408:21.0 409:1.0 412:9.0 418:5.0 422:10.0 424:6.0 428:2.0 431:8.0 433:5.0 437:52.0 443:6.0 450:7.0 451:1.0 465:28.0 473:19.0 487:1.0 497:23.0	7410	C07113	KWOLFJPFCHCOCG-UHFFFAOYSA-N
7-methylguanine NIST	768706	294	31651	85:262.0 86:94.0 90:13.0 93:4.0 94:3.0 95:30.0 98:44.0 99:972.0 100:521.0 101:141.0 102:55.0 110:97.0 111:141.0 112:12.0 113:8.0 114:24.0 115:22.0 117:134.0 123:31.0 124:48.0 125:597.0 128:42.0 129:29.0 130:588.0 131:283.0 132:12.0 138:11.0 139:46.0 140:31.0 141:31.0 143:15.0 144:12.0 145:13.0 147:46.0 150:9.0 151:57.0 153:14.0 155:25.0 156:3.0 157:93.0 158:174.0 159:10.0 168:11.0 169:21.0 171:300.0 172:45.0 173:44.0 179:23.0 180:1241.0 181:130.0 182:70.0 183:31.0 188:109.0 189:15.0 196:3.0 197:2.0 200:16.0 202:17.0 203:12.0 204:33.0 206:13.0 217:41.0 218:102.0 219:14.0 220:113.0 221:52.0 222:24.0 231:30.0 236:28.0 237:12.0 242:6.0 246:6.0 247:25.0 262:2.0 264:2.0 273:45.0 274:15.0 276:19.0 278:58.0 279:16.0 291:10.0 292:117.0 293:72.0 294:2442.0 295:644.0 296:231.0 297:34.0 307:14.0 308:52.0 309:300.0 310:85.0 311:1.0 313:2.0 316:9.0 320:4.0 322:21.0 327:9.0 334:7.0 351:6.0 367:8.0 378:1.0 380:224.0 381:73.0 382:43.0 385:2.0 394:13.0 395:78.0 396:14.0 397:9.0 406:1.0 417:9.0 459:6.0 470:1.0 476:4.0 479:14.0 487:1.0 498:3.0	11361	C02242	FZWGECJQACGGTI-UHFFFAOYSA-N
6-deoxyglucose	573663	117	85102	85:1382.0 86:894.0 87:839.0 88:367.0 89:5317.0 90:407.0 91:305.0 95:82.0 96:126.0 97:153.0 98:192.0 99:868.0 100:2605.0 101:2321.0 102:1181.0 103:5551.0 104:561.0 105:2504.0 106:242.0 107:146.0 108:149.0 109:70.0 110:120.0 111:250.0 112:338.0 113:533.0 114:1548.0 115:2124.0 116:1054.0 117:90320.0 118:9236.0 119:3823.0 120:191.0 121:50.0 122:58.0 124:133.0 125:98.0 126:205.0 127:703.0 128:771.0 129:7381.0 130:1805.0 131:6409.0 132:758.0 133:6297.0 134:747.0 135:454.0 136:87.0 138:56.0 140:110.0 141:165.0 142:406.0 143:1372.0 144:222.0 145:539.0 146:87.0 147:16936.0 148:2614.0 149:1943.0 150:187.0 151:106.0 153:47.0 154:169.0 155:134.0 156:151.0 157:319.0 158:315.0 159:88.0 160:14702.0 161:4245.0 162:809.0 163:760.0 164:109.0 166:27.0 167:55.0 168:55.0 169:41.0 170:140.0 171:131.0 172:213.0 173:328.0 177:153.0 178:62.0 179:37.0 180:55.0 181:90.0 182:169.0 183:60.0 184:60.0 185:30.0 186:123.0 187:37.0 188:87.0 189:1535.0 190:377.0 191:1234.0 192:224.0 193:119.0 194:58.0 198:96.0 199:45.0 200:105.0 201:720.0 202:203.0 203:1191.0 204:1881.0 205:1238.0 206:313.0 207:232.0 210:32.0 211:16.0 212:97.0 214:92.0 215:145.0 216:437.0 217:3845.0 218:886.0 219:2084.0 220:350.0 221:456.0 222:90.0 223:70.0 224:40.0 225:48.0 226:31.0 227:32.0 228:258.0 229:128.0 230:129.0 231:806.0 232:323.0 233:908.0 234:485.0 235:139.0 236:50.0 237:25.0 238:27.0 240:41.0 241:46.0 242:34.0 243:97.0 244:282.0 245:141.0 246:142.0 247:70.0 248:54.0 249:28.0 251:24.0 253:39.0 254:46.0 256:177.0 257:50.0 258:72.0 259:29.0 260:472.0 261:123.0 262:139.0 263:25.0 265:35.0 267:19.0 270:87.0 272:95.0 273:65.0 274:302.0 275:84.0 276:42.0 277:3097.0 278:844.0 279:388.0 280:98.0 281:46.0 283:40.0 284:42.0 285:34.0 286:57.0 287:42.0 288:56.0 290:48.0 291:244.0 292:95.0 293:171.0 294:58.0 295:15.0 296:33.0 297:42.0 299:23.0 300:18.0 301:35.0 302:79.0 304:100.0 305:238.0 306:128.0 307:292.0 308:69.0 309:47.0 310:50.0 311:41.0 312:14.0 313:23.0 315:38.0 316:40.0 317:32.0 318:38.0 319:243.0 320:114.0 321:873.0 322:282.0 323:137.0 324:20.0 325:31.0 326:32.0 328:23.0 330:34.0 332:32.0 333:60.0 334:52.0 335:35.0 337:26.0 340:21.0 342:36.0 343:24.0 344:51.0 346:31.0 348:25.0 349:20.0 350:38.0 352:20.0 355:26.0 359:28.0 362:41.0 363:29.0 364:153.0 366:42.0 369:33.0 374:25.0 375:24.0 376:30.0 377:60.0 382:31.0 383:44.0 386:40.0 387:33.0 393:36.0 394:44.0 395:33.0 398:23.0 403:24.0 406:46.0 408:22.0 409:31.0 410:28.0 411:24.0 415:25.0 418:28.0 419:34.0 421:12.0 424:25.0 425:41.0 427:36.0 428:32.0 430:18.0 431:26.0 432:23.0 435:27.0 439:14.0 443:30.0 446:28.0 451:20.0 452:23.0 455:15.0 458:29.0 459:23.0 460:31.0 464:30.0 468:48.0 475:37.0 476:37.0 478:19.0 479:34.0 483:28.0 494:25.0 499:49.0	441480	C08352	SHZGCJCMOBCMKK-DVKNGEFBSA-N
5'-deoxy-5'-methylthioadenosine	967036	236	21821	85:99.0 86:132.0 94:26.0 96:62.0 99:123.0 100:70.0 101:24.0 105:120.0 111:44.0 112:105.0 113:82.0 114:27.0 115:34.0 121:46.0 122:14.0 123:36.0 126:141.0 129:197.0 130:26.0 134:23.0 137:43.0 138:17.0 141:16.0 142:14.0 143:9.0 145:27.0 147:46.0 149:28.0 151:2.0 155:2.0 157:5.0 162:54.0 163:36.0 164:9.0 165:196.0 167:14.0 169:374.0 170:80.0 171:39.0 173:30.0 175:661.0 176:140.0 177:69.0 179:27.0 185:14.0 188:879.0 189:163.0 190:69.0 191:115.0 192:416.0 193:4.0 195:38.0 203:29.0 204:24.0 206:71.0 207:218.0 208:208.0 209:62.0 210:7.0 211:34.0 217:27.0 218:6.0 223:42.0 227:14.0 230:20.0 234:8.0 236:1235.0 237:221.0 238:8.0 241:12.0 245:58.0 246:10.0 249:71.0 251:23.0 254:19.0 257:6.0 266:12.0 274:15.0 277:2.0 278:6.0 281:58.0 283:29.0 288:12.0 291:3.0 292:1.0 295:10.0 298:11.0 299:10.0 321:10.0 327:34.0 328:31.0 341:25.0 342:1.0 346:2.0 351:5.0 360:1.0 363:17.0 365:3.0 373:10.0 375:7.0 376:2.0 389:9.0 401:3.0 406:26.0 414:16.0 416:1.0 427:14.0 429:6.0 430:3.0 439:12.0 447:19.0 451:18.0 452:7.0 454:9.0 455:10.0 457:13.0 475:8.0 487:1.0 488:6.0 491:13.0 492:8.0 493:5.0 494:28.0 498:10.0 500:28.0	439176	C00170	WUUGFSXJNOTRMR-IOSLPCCCSA-N
5-aminovaleric acid	536657	174	1698	85:189.0 86:2159.0 87:251.0 97:75.0 98:42.0 99:58.0 100:1189.0 101:180.0 102:422.0 107:116.0 109:25.0 112:223.0 114:52.0 115:46.0 116:194.0 117:280.0 123:29.0 125:1.0 126:134.0 128:21.0 129:828.0 130:249.0 131:289.0 132:190.0 133:45.0 135:16.0 146:99.0 148:253.0 152:19.0 154:184.0 156:230.0 157:40.0 158:71.0 160:40.0 170:64.0 172:165.0 174:8981.0 175:1547.0 176:642.0 177:54.0 186:31.0 188:42.0 192:384.0 193:33.0 195:1.0 198:27.0 200:625.0 201:121.0 202:86.0 218:6.0 219:369.0 220:128.0 221:13.0 226:6.0 228:130.0 230:59.0 232:4.0 241:35.0 244:82.0 260:20.0 272:53.0 275:35.0 312:6.0 318:150.0 319:46.0 320:50.0 325:6.0 355:3.0 358:2.0 383:6.0 389:15.0 399:1.0 407:18.0 415:3.0 425:3.0 439:16.0 491:2.0	138	C00431	JJMDCOVWQOJGCB-UHFFFAOYSA-N
4-pyridoxic acid	673225	309	34098	88:70.0 91:240.0 92:181.0 93:158.0 95:300.0 97:217.0 98:58.0 99:395.0 100:204.0 103:353.0 104:105.0 105:182.0 107:611.0 108:32.0 109:103.0 110:16.0 111:145.0 112:85.0 114:48.0 115:227.0 116:40.0 117:178.0 118:125.0 119:429.0 120:1308.0 121:87.0 122:83.0 123:102.0 124:82.0 125:22.0 131:794.0 132:173.0 133:1755.0 134:266.0 135:202.0 136:177.0 137:151.0 138:40.0 140:39.0 142:128.0 143:145.0 144:81.0 145:3.0 146:15.0 147:8106.0 148:1983.0 149:952.0 150:168.0 151:109.0 152:68.0 157:116.0 158:45.0 159:29.0 160:11.0 162:227.0 163:75.0 164:199.0 171:63.0 175:593.0 176:188.0 177:120.0 178:483.0 179:2165.0 180:272.0 181:134.0 190:30.0 191:241.0 192:389.0 193:329.0 194:81.0 195:7.0 196:5.0 202:17.0 206:4.0 207:194.0 208:92.0 210:10.0 213:8.0 219:67.0 220:53.0 221:212.0 222:4136.0 223:755.0 224:88.0 228:3.0 234:4.0 236:232.0 237:27.0 238:23.0 241:46.0 249:30.0 250:40.0 251:40.0 252:35.0 266:5085.0 267:1671.0 268:491.0 269:35.0 280:639.0 281:374.0 282:121.0 294:121.0 295:15.0 296:3379.0 297:799.0 298:195.0 309:5126.0 310:1311.0 311:413.0 312:51.0 314:97.0 341:23.0 383:38.0 384:1535.0 385:435.0 386:215.0 398:232.0 399:330.0 400:33.0 401:21.0 452:17.0	6723	C00847	HXACOUQIXZGNBF-UHFFFAOYSA-N
4-hydroxyphenylacetic acid	542795	179	31555	85:74.0 89:848.0 90:484.0 91:340.0 93:30.0 95:3.0 97:50.0 98:40.0 101:1.0 102:542.0 104:207.0 105:301.0 107:207.0 109:9.0 112:6.0 113:36.0 114:37.0 116:22.0 117:97.0 119:14.0 121:91.0 123:17.0 130:32.0 133:307.0 134:89.0 135:516.0 136:71.0 137:25.0 142:12.0 145:27.0 147:753.0 149:559.0 150:125.0 151:12.0 153:1.0 161:273.0 162:35.0 163:909.0 164:2215.0 165:409.0 166:53.0 169:9.0 171:18.0 172:6.0 175:71.0 177:262.0 178:67.0 179:2734.0 180:359.0 181:83.0 184:195.0 190:18.0 191:342.0 193:6.0 196:10.0 200:3.0 201:4.0 203:4.0 205:38.0 206:14.0 208:10.0 209:68.0 210:15.0 215:13.0 222:2.0 225:115.0 226:3.0 230:8.0 237:84.0 238:9.0 245:16.0 246:2.0 252:1115.0 253:385.0 254:111.0 255:21.0 259:4.0 265:17.0 273:2.0 281:659.0 282:143.0 283:27.0 289:1.0 296:636.0 297:193.0 298:67.0 305:3.0 306:16.0 315:9.0 316:2.0 321:8.0 322:1.0 333:12.0 334:5.0 335:20.0 336:7.0 337:2.0 344:13.0 348:7.0 350:1.0 373:1.0 423:1.0 447:3.0 457:5.0 470:6.0 486:4.0 496:15.0	127	C00642	XQXPVVBIMDBYFF-UHFFFAOYSA-N
4-hydroxycinnamic acid	674616	219	18344	85:285.0 86:47.0 87:121.0 88:438.0 89:864.0 90:289.0 91:428.0 92:82.0 93:28.0 95:131.0 97:29.0 98:43.0 99:28.0 100:9.0 101:300.0 102:497.0 103:743.0 104:43.0 105:190.0 106:31.0 107:61.0 109:80.0 110:11.0 114:56.0 115:958.0 116:264.0 117:909.0 118:346.0 119:211.0 120:37.0 121:141.0 122:34.0 124:7.0 125:95.0 128:23.0 129:539.0 130:117.0 131:283.0 132:208.0 133:476.0 134:53.0 135:364.0 136:14.0 137:25.0 139:782.0 140:25.0 141:63.0 142:70.0 143:163.0 144:67.0 145:362.0 146:126.0 147:936.0 148:315.0 149:169.0 150:63.0 151:25.0 157:129.0 159:197.0 160:74.0 161:277.0 162:23.0 163:15.0 169:69.0 170:47.0 172:19.0 173:30.0 174:52.0 175:519.0 176:122.0 177:224.0 178:7.0 179:1037.0 180:149.0 181:5.0 182:5.0 185:69.0 186:23.0 189:83.0 190:107.0 191:471.0 192:299.0 193:39.0 194:10.0 201:5.0 203:525.0 204:218.0 205:85.0 208:7.0 209:9.0 210:22.0 212:3.0 216:24.0 217:716.0 218:97.0 219:3716.0 220:783.0 221:230.0 222:18.0 223:247.0 224:57.0 225:14.0 229:13.0 231:9.0 233:336.0 234:112.0 235:23.0 237:3.0 243:63.0 245:27.0 247:18.0 248:11.0 249:2291.0 250:588.0 251:242.0 252:67.0 255:49.0 271:3.0 272:6.0 280:3.0 287:12.0 292:6.0 293:2830.0 294:820.0 295:276.0 296:54.0 299:41.0 300:11.0 303:15.0 307:123.0 308:1654.0 309:405.0 310:167.0 317:10.0 326:10.0 333:20.0 335:5.0 342:1.0 361:94.0 362:7.0 363:35.0 380:5.0 394:12.0 397:13.0 404:3.0 417:1.0 437:7.0	637542	C00811	NGSWKAQJJWESNS-ZZXKWVIFSA-N
4-hydroxybutyric acid	325027	233	85123	85:1473.0 86:1030.0 88:1141.0 90:78.0 97:88.0 99:1509.0 100:534.0 101:1470.0 102:152.0 103:1274.0 104:135.0 105:287.0 109:555.0 110:127.0 111:131.0 113:83.0 115:915.0 116:653.0 117:10011.0 118:922.0 119:717.0 129:821.0 130:174.0 131:930.0 132:466.0 133:1873.0 134:148.0 143:2878.0 144:298.0 147:42121.0 148:6583.0 149:3200.0 150:406.0 151:85.0 157:102.0 187:41.0 192:99.0 204:836.0 205:197.0 222:17.0 233:4427.0 234:653.0 235:99.0 240:17.0 253:16.0 282:37.0 304:23.0 307:32.0 340:19.0 350:18.0 403:16.0 411:20.0 431:18.0 459:15.0 463:24.0 494:12.0 498:19.0	10413	C00989	SJZRECIVHVDYJC-UHFFFAOYSA-N
4-hydroxybenzoate	537925	223	34016	85:234.0 86:343.0 87:138.0 88:10.0 89:445.0 90:153.0 91:1213.0 92:426.0 94:40.0 95:138.0 97:24.0 99:110.0 100:926.0 102:103.0 103:924.0 104:382.0 105:205.0 107:273.0 108:181.0 109:237.0 110:52.0 111:54.0 112:151.0 113:137.0 114:118.0 115:619.0 116:25.0 117:1204.0 118:246.0 119:2.0 120:165.0 121:272.0 122:78.0 126:804.0 128:1.0 129:116.0 130:67.0 131:85.0 132:195.0 133:25.0 134:349.0 135:418.0 136:184.0 137:84.0 138:18.0 140:177.0 143:243.0 144:24.0 145:22.0 146:102.0 147:1669.0 148:27.0 149:544.0 150:150.0 151:315.0 153:6.0 155:105.0 156:84.0 157:117.0 158:5.0 160:51.0 161:5.0 163:60.0 168:39.0 169:15.0 170:45.0 171:255.0 172:32.0 173:40.0 175:77.0 176:14.0 177:94.0 178:10.0 179:323.0 180:75.0 181:25.0 182:69.0 184:172.0 185:24.0 186:1.0 188:11.0 189:142.0 190:115.0 191:10.0 192:1864.0 193:2811.0 194:522.0 195:263.0 199:182.0 202:40.0 204:182.0 205:67.0 206:37.0 207:148.0 208:12.0 210:26.0 212:34.0 215:125.0 216:23.0 218:2562.0 219:796.0 220:302.0 221:15.0 222:3.0 223:3496.0 224:788.0 225:234.0 226:45.0 228:18.0 230:64.0 231:335.0 232:148.0 233:18.0 235:12.0 236:5.0 237:28.0 241:46.0 242:40.0 243:21.0 244:1.0 245:2.0 246:4.0 248:25.0 252:32.0 256:159.0 258:158.0 259:186.0 261:146.0 263:2.0 266:142.0 267:3126.0 268:862.0 269:277.0 270:60.0 271:18.0 272:267.0 273:92.0 274:28.0 275:85.0 276:59.0 277:2.0 278:1.0 281:101.0 282:571.0 283:128.0 284:27.0 289:267.0 290:47.0 291:47.0 292:13.0 293:26.0 294:5.0 295:1.0 299:29.0 301:47.0 305:8.0 306:2.0 307:1.0 314:62.0 318:7.0 320:34.0 321:1.0 329:40.0 333:4.0 334:4.0 338:7.0 349:15.0 351:10.0 354:10.0 359:17.0 361:12.0 362:7.0 364:8.0 366:2.0 371:18.0 383:14.0 385:22.0 389:7.0 390:16.0 391:58.0 394:13.0 398:30.0 406:1.0 412:31.0 414:10.0 421:1.0 423:18.0 424:2.0 425:1.0 434:5.0 439:2.0 445:10.0 446:1.0 458:9.0 463:6.0 466:2.0 470:7.0 471:13.0 473:18.0 477:7.0 483:1.0 484:14.0 485:7.0 487:4.0 489:2.0 492:47.0 494:1.0 500:24.0	135	C00156	FJKROLUGYXJWQN-UHFFFAOYSA-N
4-aminobutyric acid	488730	304	1842	85:2931.0 86:36127.0 88:1868.0 89:824.0 90:367.0 91:21.0 92:27.0 93:383.0 94:61.0 95:474.0 96:289.0 97:896.0 98:1926.0 99:2673.0 100:23284.0 101:4921.0 102:4701.0 103:1487.0 104:675.0 105:715.0 106:24.0 107:184.0 108:203.0 109:406.0 110:716.0 111:335.0 112:2089.0 113:1884.0 114:3527.0 115:3212.0 116:3300.0 117:5040.0 118:1020.0 119:1376.0 120:195.0 121:54.0 122:39.0 123:55.0 124:233.0 125:201.0 126:695.0 127:750.0 128:1904.0 129:2479.0 130:8748.0 131:8086.0 132:2534.0 133:10377.0 134:1719.0 135:870.0 136:287.0 137:75.0 138:111.0 139:163.0 140:2627.0 141:840.0 142:9851.0 143:11539.0 144:2963.0 145:1333.0 146:4278.0 147:64119.0 148:10687.0 149:6221.0 150:736.0 151:258.0 152:20.0 153:184.0 154:376.0 155:175.0 157:599.0 158:3264.0 159:640.0 160:649.0 161:355.0 162:92.0 164:120.0 165:15.0 166:19.0 168:48.0 169:168.0 170:650.0 171:1117.0 172:5187.0 173:1311.0 174:125497.0 175:23155.0 176:10451.0 177:1324.0 178:203.0 180:107.0 182:126.0 183:582.0 184:249.0 185:169.0 186:1005.0 187:500.0 188:204.0 189:23.0 190:114.0 191:158.0 192:46.0 193:38.0 195:38.0 198:129.0 199:12.0 200:757.0 201:218.0 202:70.0 203:55.0 204:346.0 205:112.0 206:143.0 207:132.0 208:32.0 209:45.0 211:62.0 212:18.0 213:85.0 214:2330.0 215:446.0 216:8413.0 217:1722.0 218:833.0 219:855.0 220:154.0 221:494.0 222:331.0 223:139.0 224:65.0 225:52.0 226:139.0 228:142.0 229:5.0 230:674.0 231:271.0 232:431.0 234:73.0 235:7.0 236:154.0 237:484.0 238:156.0 239:41.0 241:7.0 242:12.0 244:81.0 246:3528.0 247:734.0 248:332.0 249:37.0 250:7.0 252:51.0 254:11.0 256:13.0 264:45.0 268:57.0 273:3.0 275:67.0 276:215.0 278:14.0 279:44.0 281:6.0 283:102.0 288:175.0 289:6.0 294:65.0 295:66.0 297:31.0 299:116.0 300:61.0 302:34.0 303:76.0 304:15710.0 305:4628.0 306:2240.0 307:385.0 308:148.0 314:97.0 318:5.0 323:19.0 325:31.0 326:4.0 341:50.0 342:25.0 343:26.0 345:2.0 351:61.0 352:28.0 355:53.0 371:319.0 372:88.0 394:11.0 449:2.0 454:8.0 475:13.0 483:13.0 487:14.0	119	C00334	BTCSSZJGUNDROE-UHFFFAOYSA-N
3-phenyllactic acid	516011	193	113643	90:151.0 91:4047.0 92:276.0 93:36.0 101:283.0 103:861.0 104:675.0 105:348.0 115:199.0 117:554.0 118:76.0 119:236.0 120:23.0 121:151.0 123:19.0 131:1334.0 132:204.0 133:1618.0 134:213.0 135:228.0 137:22.0 144:30.0 147:9562.0 148:1737.0 149:951.0 150:54.0 161:262.0 163:188.0 164:41.0 169:74.0 175:49.0 176:17.0 177:84.0 178:39.0 190:53.0 191:160.0 192:127.0 193:7922.0 194:979.0 195:193.0 205:277.0 217:136.0 218:26.0 219:350.0 220:1026.0 221:153.0 222:28.0 226:29.0 232:19.0 251:15.0 267:371.0 268:120.0 269:30.0 283:16.0 295:194.0 296:48.0 297:24.0 350:16.0 362:15.0 363:22.0 371:17.0 387:22.0 401:18.0 444:17.0 482:14.0	3848		VOXXWSYKYCBWHO-UHFFFAOYSA-N
3-hydroxybutyric acid	278632	191	145501	85:131.0 87:1473.0 88:6305.0 89:1090.0 90:120.0 91:68.0 95:57.0 96:101.0 98:187.0 99:1246.0 100:1071.0 101:2671.0 102:480.0 105:239.0 112:38.0 113:234.0 115:3134.0 116:423.0 117:29724.0 118:3054.0 119:1586.0 121:72.0 125:44.0 128:13.0 129:229.0 130:4368.0 131:1815.0 132:261.0 133:5879.0 134:969.0 135:540.0 139:28.0 141:46.0 144:210.0 146:140.0 147:40360.0 148:7485.0 149:5505.0 150:460.0 151:191.0 157:184.0 158:83.0 159:121.0 160:20.0 162:28.0 164:53.0 169:16.0 175:109.0 176:62.0 181:25.0 182:37.0 183:21.0 184:174.0 185:51.0 187:19.0 189:1140.0 190:116.0 191:11389.0 192:2259.0 193:1024.0 194:123.0 195:53.0 196:35.0 197:13.0 202:20.0 203:62.0 204:835.0 205:107.0 206:112.0 211:31.0 212:25.0 224:10.0 226:17.0 228:18.0 231:126.0 233:2613.0 234:973.0 235:461.0 238:9.0 242:10.0 248:19.0 252:32.0 256:8.0 272:17.0 284:37.0 286:7.0 287:19.0 289:21.0 293:11.0 298:32.0 306:19.0 314:22.0 315:18.0 316:15.0 318:26.0 326:34.0 330:17.0 332:15.0 338:7.0 360:5.0 367:19.0 371:33.0 377:14.0 381:24.0 382:11.0 386:32.0 390:23.0 395:25.0 398:32.0 400:15.0 402:32.0 412:11.0 415:33.0 418:24.0 422:10.0 424:6.0 429:37.0 440:18.0 447:12.0 448:21.0 450:33.0 453:10.0 454:27.0 458:13.0 459:18.0 462:35.0 466:15.0 471:15.0 479:15.0 483:25.0 485:18.0 486:34.0 493:32.0 494:38.0 495:27.0 497:30.0	92135	C01089	WHBMMWSBFZVSSR-GSVOUGTGSA-N
3-hydroxybenzoic acid	507599	267	125835	87:158.0 88:65.0 89:1516.0 90:603.0 91:5819.0 92:1803.0 93:476.0 94:59.0 95:610.0 96:132.0 97:398.0 98:223.0 103:916.0 104:798.0 105:1461.0 106:183.0 107:564.0 108:48.0 109:168.0 111:447.0 112:338.0 115:345.0 118:337.0 119:954.0 120:279.0 121:715.0 122:708.0 123:258.0 124:49.0 125:81.0 126:3555.0 127:92.0 130:33.0 131:633.0 132:72.0 133:1525.0 134:357.0 135:2141.0 136:320.0 137:291.0 147:1505.0 148:496.0 149:2869.0 150:443.0 151:1358.0 152:142.0 163:293.0 164:112.0 165:1585.0 166:502.0 167:118.0 175:22.0 177:624.0 178:120.0 179:455.0 180:46.0 181:144.0 191:117.0 193:8571.0 194:1466.0 195:533.0 196:67.0 197:33.0 207:914.0 208:234.0 209:203.0 220:12.0 221:90.0 223:10942.0 224:2193.0 225:786.0 226:85.0 243:184.0 251:37.0 266:66.0 267:14536.0 268:3279.0 269:1162.0 270:163.0 275:13.0 279:29.0 281:77.0 282:4096.0 283:922.0 284:330.0 285:44.0 476:21.0	7420	C00587	IJFXRHURBJZNAO-UHFFFAOYSA-N
3-hydroxy-3-methylglutaric acid	521554	247	32000	85:626.0 88:16.0 99:275.0 100:730.0 101:73.0 102:61.0 103:177.0 105:4.0 109:1920.0 110:105.0 111:74.0 112:83.0 113:58.0 114:82.0 115:2396.0 116:497.0 117:648.0 119:126.0 122:1.0 128:36.0 129:150.0 131:335.0 133:955.0 134:20.0 135:5.0 140:38.0 141:84.0 142:47.0 144:16.0 147:3623.0 148:545.0 149:525.0 150:59.0 151:23.0 157:174.0 159:95.0 163:168.0 164:7.0 170:7.0 171:247.0 172:45.0 183:513.0 184:30.0 188:42.0 189:270.0 190:5.0 191:84.0 198:37.0 199:1241.0 200:148.0 201:103.0 203:410.0 204:193.0 205:99.0 215:59.0 216:5.0 217:15.0 224:8.0 226:10.0 229:24.0 231:992.0 232:174.0 233:35.0 241:16.0 244:29.0 246:14.0 247:1252.0 248:237.0 249:61.0 257:5.0 273:715.0 274:125.0 275:59.0 292:6.0 307:46.0 329:74.0 330:39.0 344:1.0 363:250.0 364:109.0 399:2.0 467:1.0	1662	C03761	NPOAOTPXWNWTSH-UHFFFAOYSA-N
3-aminoisobutyric acid	452655	248	12265	85:597.0 86:13016.0 87:1490.0 88:949.0 89:797.0 90:166.0 92:362.0 93:86.0 98:30.0 100:7092.0 101:1294.0 102:1025.0 103:128.0 105:276.0 107:6192.0 108:70.0 112:39.0 113:827.0 114:1152.0 115:687.0 116:561.0 117:328.0 118:776.0 119:537.0 120:118.0 122:127.0 125:28.0 126:183.0 129:421.0 131:2577.0 132:376.0 133:6354.0 135:228.0 136:597.0 140:81.0 142:450.0 144:69.0 145:74.0 146:715.0 147:7387.0 148:1511.0 149:542.0 151:121.0 152:87.0 158:252.0 160:1872.0 161:301.0 162:163.0 166:2.0 170:16.0 171:53.0 172:544.0 173:152.0 174:33683.0 175:6070.0 176:2590.0 177:87.0 178:94.0 180:130.0 184:1172.0 185:815.0 186:1113.0 187:133.0 188:101.0 190:63.0 200:22.0 201:90.0 203:19.0 204:145.0 214:6.0 216:59.0 231:12.0 236:6.0 246:209.0 248:7590.0 249:2043.0 250:857.0 251:161.0 252:25.0 288:23.0 302:46.0 304:1925.0 305:450.0 306:289.0 307:16.0 316:16.0 341:43.0 353:3.0 355:39.0 368:2.0 384:32.0 404:28.0 475:38.0	64956	C05145	QCHPKSFMDHPSNR-UHFFFAOYSA-N
3,6-anhydro-D-glucose	587617	231	16782	85:2651.0 86:1379.0 87:3019.0 88:1300.0 89:25434.0 90:2285.0 91:1263.0 92:115.0 93:1209.0 94:1132.0 95:14971.0 96:2959.0 97:1423.0 98:4240.0 99:2750.0 100:4219.0 101:13829.0 102:3622.0 103:44711.0 104:3976.0 105:12724.0 106:1217.0 107:496.0 108:481.0 109:489.0 110:986.0 111:2472.0 112:1444.0 113:1770.0 114:861.0 115:3085.0 116:3634.0 117:19400.0 118:2401.0 119:3534.0 120:636.0 121:1755.0 122:419.0 123:1026.0 124:632.0 125:942.0 126:4905.0 127:2074.0 128:772.0 129:8410.0 130:2343.0 131:8266.0 132:1452.0 133:27985.0 134:3395.0 135:2012.0 136:259.0 137:632.0 138:244.0 139:1111.0 140:703.0 141:981.0 142:49547.0 143:11199.0 144:3178.0 145:1077.0 146:771.0 147:54305.0 148:7928.0 149:5931.0 150:452.0 151:575.0 152:518.0 153:1390.0 154:911.0 155:551.0 156:867.0 157:2625.0 158:862.0 159:654.0 160:132.0 161:359.0 163:2683.0 164:408.0 165:380.0 166:363.0 167:3730.0 168:1362.0 169:3253.0 170:1572.0 171:1084.0 172:879.0 173:646.0 174:599.0 175:1041.0 176:217.0 177:246.0 178:20.0 179:275.0 180:223.0 181:598.0 182:331.0 183:473.0 184:279.0 185:757.0 186:193.0 187:226.0 188:46.0 189:2511.0 190:718.0 191:3181.0 192:667.0 193:2697.0 194:630.0 195:687.0 196:265.0 197:907.0 198:1286.0 199:4191.0 200:1611.0 201:3973.0 202:571.0 203:850.0 204:2091.0 205:7239.0 206:1334.0 207:851.0 208:107.0 209:123.0 210:364.0 211:539.0 212:1314.0 213:661.0 214:340.0 215:724.0 216:339.0 217:13699.0 218:2906.0 219:1369.0 220:262.0 221:1039.0 222:133.0 223:159.0 225:1041.0 226:511.0 227:369.0 228:148.0 229:235.0 230:541.0 231:85501.0 232:13973.0 233:4414.0 234:477.0 235:92.0 239:84.0 240:42.0 241:1376.0 242:564.0 243:2034.0 244:422.0 245:772.0 246:100.0 247:21.0 248:55.0 254:16.0 255:85.0 256:171.0 257:1595.0 258:277.0 259:274.0 260:33.0 261:33.0 263:19.0 264:12.0 265:86.0 266:158.0 267:86.0 268:5.0 269:140.0 270:21.0 271:294.0 272:100.0 273:675.0 274:104.0 275:55.0 277:719.0 278:193.0 279:43.0 282:1.0 283:41.0 284:166.0 285:296.0 286:191.0 287:184.0 288:8.0 289:23.0 290:28.0 291:237.0 292:4260.0 293:969.0 294:480.0 295:234.0 298:12.0 300:138.0 301:100.0 302:64.0 303:79.0 304:7.0 305:469.0 306:244.0 307:2810.0 308:716.0 309:345.0 310:163.0 314:13.0 315:2601.0 316:745.0 317:356.0 318:45.0 319:583.0 320:169.0 321:51.0 322:15.0 323:13.0 325:11.0 331:725.0 332:265.0 333:4115.0 334:1154.0 335:507.0 336:72.0 346:181.0 347:157.0 348:7.0 352:9.0 362:2.0 373:20.0 374:50.0 375:12.0 377:1.0 393:245.0 394:108.0 404:110.0 405:1050.0 406:479.0 407:158.0 408:44.0 421:569.0 422:191.0 423:69.0 424:14.0 427:5.0 466:16.0 475:2.0 478:2.0	16069993	C06478	WZYRMLAWNVOIEX-SLPGGIOYSA-N
3,6-anhydro-D-galactose	588886	231	102714	85:192.0 86:135.0 87:64.0 88:217.0 89:4369.0 90:296.0 91:328.0 92:63.0 93:171.0 94:173.0 95:2021.0 96:291.0 97:94.0 98:608.0 99:333.0 100:613.0 101:2506.0 102:326.0 103:4816.0 104:494.0 105:1735.0 106:197.0 107:96.0 108:60.0 109:30.0 110:66.0 111:435.0 112:245.0 113:287.0 114:68.0 115:458.0 116:580.0 117:2812.0 118:407.0 119:583.0 121:215.0 122:64.0 123:123.0 124:59.0 125:104.0 126:952.0 127:256.0 128:211.0 129:666.0 130:92.0 131:1314.0 132:201.0 133:4904.0 134:464.0 135:416.0 137:76.0 138:13.0 139:173.0 140:123.0 141:91.0 142:8329.0 143:1466.0 144:307.0 145:124.0 146:19.0 147:8079.0 148:1189.0 149:694.0 150:73.0 151:29.0 153:111.0 154:58.0 156:138.0 157:95.0 158:116.0 159:102.0 160:51.0 161:56.0 162:28.0 163:346.0 164:33.0 166:59.0 167:546.0 168:144.0 169:430.0 170:278.0 171:26.0 172:144.0 173:89.0 174:98.0 175:117.0 179:36.0 180:52.0 181:128.0 182:20.0 183:10.0 184:70.0 185:81.0 186:14.0 187:11.0 188:7.0 189:237.0 190:91.0 191:407.0 192:84.0 194:34.0 195:99.0 196:85.0 197:4.0 198:49.0 199:733.0 200:354.0 201:576.0 202:79.0 203:19.0 204:278.0 205:1083.0 206:213.0 207:110.0 210:47.0 211:54.0 212:102.0 213:79.0 214:57.0 215:8.0 216:58.0 217:1059.0 218:154.0 219:91.0 220:16.0 225:181.0 226:103.0 227:96.0 228:43.0 230:47.0 231:15504.0 232:2690.0 233:844.0 234:88.0 239:8.0 241:36.0 242:34.0 243:307.0 244:81.0 245:39.0 254:26.0 255:32.0 257:169.0 258:47.0 259:35.0 268:23.0 269:51.0 271:98.0 273:154.0 274:29.0 277:58.0 279:13.0 284:52.0 285:79.0 286:34.0 287:36.0 291:14.0 299:45.0 300:12.0 301:14.0 307:182.0 308:64.0 309:30.0 311:6.0 315:390.0 316:210.0 317:92.0 319:10.0 323:16.0 324:10.0 327:9.0 330:29.0 331:63.0 333:149.0 334:9.0 335:17.0 336:24.0 339:25.0 343:16.0 346:12.0 358:20.0 360:23.0 361:10.0 370:15.0 373:23.0 374:10.0 375:24.0 376:8.0 381:12.0 384:15.0 387:15.0 398:14.0 403:18.0 404:36.0 405:186.0 406:86.0 407:76.0 410:17.0 421:108.0 422:40.0 423:18.0 424:20.0 443:24.0 444:16.0 445:13.0 455:10.0 457:13.0 459:15.0 460:15.0 466:18.0 486:13.0 487:11.0 498:15.0	16069996	C06474	WZYRMLAWNVOIEX-BGPJRJDNSA-N
3,4-dihydroxyhydrocinnamic acid NIST	673176	179	34133	86:57.0 88:2.0 89:62.0 91:247.0 93:29.0 95:307.0 98:55.0 100:233.0 101:210.0 103:148.0 104:129.0 105:148.0 107:217.0 108:38.0 109:71.0 110:8.0 111:71.0 112:54.0 113:469.0 114:111.0 115:183.0 116:91.0 117:147.0 119:382.0 120:201.0 121:24.0 122:57.0 123:94.0 126:18.0 129:72.0 130:135.0 131:466.0 134:44.0 135:65.0 136:344.0 137:95.0 139:47.0 140:6.0 141:102.0 142:161.0 143:60.0 144:161.0 146:24.0 147:722.0 148:40.0 149:510.0 150:114.0 152:58.0 153:45.0 154:19.0 157:50.0 160:68.0 161:97.0 162:126.0 163:2.0 164:190.0 165:13.0 168:35.0 170:20.0 171:168.0 172:2.0 173:1.0 174:9.0 175:266.0 176:6.0 177:167.0 178:55.0 179:6411.0 180:665.0 181:314.0 184:3.0 188:42.0 191:43.0 192:285.0 193:295.0 196:4.0 203:15.0 207:74.0 211:40.0 214:23.0 215:1.0 217:129.0 222:96.0 223:50.0 226:11.0 233:27.0 235:9.0 237:27.0 238:12.0 241:122.0 246:11.0 247:2.0 250:1.0 251:1.0 252:2.0 253:2.0 255:73.0 259:155.0 263:20.0 264:2.0 265:174.0 266:221.0 267:1251.0 268:306.0 269:116.0 275:5.0 280:464.0 281:127.0 282:45.0 284:7.0 285:37.0 287:27.0 288:1.0 294:4.0 295:60.0 296:156.0 297:71.0 298:43.0 299:10.0 301:1.0 302:12.0 309:188.0 310:29.0 311:16.0 319:98.0 340:3.0 341:136.0 354:5.0 355:9.0 371:1.0 381:1.0 383:115.0 384:64.0 385:69.0 391:1.0 394:1.0 395:1.0 398:818.0 399:300.0 400:127.0 401:69.0 415:24.0 430:5.0 433:6.0 450:1.0 469:1.0 472:2.0 495:9.0	348154	C10447	DZAUWHJDUNRCTF-UHFFFAOYSA-N
3,4-dihydroxycinnamic acid	748847	219	16546	85:1780.0 86:20.0 87:24.0 88:1684.0 89:4807.0 90:388.0 91:739.0 92:85.0 93:33.0 94:49.0 95:700.0 97:1259.0 98:647.0 99:413.0 101:816.0 102:963.0 103:1469.0 104:421.0 105:1160.0 106:113.0 107:601.0 108:95.0 109:940.0 110:199.0 111:64.0 112:116.0 113:303.0 115:3976.0 116:1253.0 117:4062.0 118:601.0 119:1232.0 120:1.0 121:523.0 122:115.0 123:7.0 124:63.0 125:51.0 127:648.0 128:467.0 129:1690.0 130:444.0 131:2606.0 132:522.0 133:3179.0 134:225.0 135:3408.0 136:577.0 137:1098.0 138:184.0 139:343.0 141:430.0 142:222.0 143:2647.0 144:254.0 145:1333.0 146:43.0 147:5029.0 148:1085.0 149:1251.0 150:94.0 151:185.0 153:33.0 155:120.0 157:520.0 158:32.0 159:514.0 160:1819.0 161:2110.0 162:407.0 163:2809.0 164:280.0 165:276.0 166:100.0 167:165.0 168:70.0 169:200.0 170:3.0 171:266.0 172:78.0 173:570.0 174:169.0 175:2718.0 176:469.0 177:546.0 178:60.0 179:1096.0 180:180.0 181:159.0 183:105.0 184:118.0 185:452.0 187:314.0 188:68.0 189:1319.0 190:1207.0 191:15520.0 192:2789.0 193:1453.0 194:199.0 195:310.0 196:143.0 197:67.0 199:657.0 200:136.0 201:189.0 202:9.0 203:1497.0 204:340.0 205:825.0 206:307.0 207:347.0 208:5.0 209:323.0 210:80.0 211:125.0 213:272.0 214:63.0 215:51.0 216:442.0 217:514.0 218:587.0 219:80049.0 220:13502.0 221:4393.0 222:627.0 223:801.0 224:138.0 225:75.0 227:105.0 229:3.0 231:132.0 232:73.0 233:2117.0 234:507.0 235:363.0 236:70.0 237:53.0 238:75.0 239:95.0 240:51.0 243:3.0 244:18.0 245:40.0 247:312.0 248:137.0 249:6334.0 250:1453.0 251:852.0 252:118.0 255:273.0 257:14.0 258:1.0 259:141.0 260:40.0 261:91.0 262:85.0 263:375.0 264:111.0 265:457.0 266:115.0 267:1354.0 268:209.0 270:86.0 275:112.0 277:161.0 278:355.0 279:176.0 280:439.0 281:194.0 282:26.0 284:27.0 286:6.0 287:16.0 288:11.0 289:26.0 290:81.0 291:489.0 292:810.0 293:2777.0 294:792.0 295:314.0 296:89.0 297:25.0 298:355.0 302:59.0 303:45.0 306:69.0 307:3583.0 308:1293.0 309:453.0 310:77.0 311:104.0 312:4.0 313:57.0 314:22.0 315:4.0 316:2.0 318:34.0 320:16.0 321:3.0 322:80.0 323:135.0 324:143.0 325:102.0 326:85.0 332:6.0 334:4.0 337:225.0 339:47.0 341:30.0 347:1.0 351:3.0 354:13.0 355:226.0 356:40.0 357:14.0 358:6.0 364:4.0 366:10.0 367:34.0 368:2.0 369:4.0 374:2.0 375:2.0 378:4.0 380:235.0 381:4951.0 382:2311.0 383:914.0 384:340.0 385:79.0 386:27.0 387:78.0 388:42.0 389:12.0 392:47.0 393:22.0 394:35.0 395:719.0 396:15032.0 397:5973.0 398:2902.0 399:858.0 400:125.0 401:33.0 405:3.0 424:3.0 429:2.0 432:8.0 441:1.0 443:9.0 454:4.0 472:7.0 478:9.0 492:3.0 493:10.0	689043	C01197	QAIPRVGONGVQAS-DUXPYHPUSA-N
3-(4-hydroxyphenyl)propionic acid	598147	179	110341	85:576.0 87:354.0 88:431.0 89:1639.0 90:679.0 91:2659.0 92:227.0 93:254.0 95:404.0 97:47.0 99:124.0 101:578.0 102:306.0 104:649.0 105:1003.0 107:471.0 110:63.0 115:641.0 116:1512.0 117:868.0 118:186.0 119:494.0 120:81.0 121:377.0 123:164.0 124:62.0 127:41.0 131:1081.0 133:818.0 134:134.0 135:1445.0 136:155.0 137:195.0 140:1363.0 141:53.0 145:234.0 147:1204.0 148:168.0 149:1752.0 150:374.0 151:1308.0 152:200.0 159:135.0 161:932.0 162:164.0 163:1970.0 164:258.0 165:230.0 166:110.0 167:38.0 175:306.0 176:2.0 177:7710.0 178:1228.0 179:34264.0 180:5090.0 181:1296.0 182:114.0 187:75.0 191:31.0 192:25941.0 193:4590.0 194:1008.0 195:181.0 196:14.0 205:427.0 206:63.0 209:39.0 238:21.0 247:28.0 251:22.0 294:8.0 295:773.0 296:223.0 297:34.0 298:36.0 299:65.0 300:28.0 305:13.0 307:30.0 310:2518.0 311:540.0 312:20.0 313:53.0 315:13.0 320:26.0 321:31.0 334:28.0 339:27.0 353:42.0 354:25.0 359:24.0 361:23.0 366:37.0 378:12.0 391:15.0 393:13.0 412:15.0 414:13.0 415:39.0 418:15.0 430:18.0 432:29.0 444:25.0 446:11.0 449:22.0 453:31.0 454:15.0 458:23.0 465:11.0 466:24.0 487:22.0	10394	C01744	NMHMNPHRMNGLLB-UHFFFAOYSA-N
3-(3-hydroxyphenyl)propionic acid	583925	192	49497	89:291.0 93:40.0 95:377.0 96:195.0 98:245.0 121:35.0 135:49.0 151:15.0 173:14.0 176:25.0 177:220.0 179:63.0 180:67.0 192:568.0 193:139.0 205:579.0 206:39.0 310:46.0 334:3.0	91	C11457	QVWAEZJXDYOKEH-UHFFFAOYSA-N
2-picolinic acid	383668	180	121035	86:84.0 92:84.0 93:239.0 95:84.0 106:547.0 108:158.0 109:135.0 115:87.0 120:119.0 122:176.0 124:29.0 125:35.0 128:45.0 136:2525.0 137:206.0 138:56.0 142:41.0 148:162.0 150:356.0 151:110.0 152:531.0 153:126.0 157:71.0 166:36.0 167:140.0 180:3764.0 181:391.0 182:142.0 204:31.0 219:28.0 226:18.0 232:21.0 257:32.0 267:68.0 287:53.0 288:18.0 289:25.0 293:23.0 294:25.0 298:27.0 322:15.0 332:14.0 472:15.0 487:14.0	1018	C10164	SIOXPEMLGUPBBT-UHFFFAOYSA-N
2-monoolein	941794	129	84531	85:232.0 87:211.0 88:58.0 89:445.0 91:823.0 92:128.0 93:916.0 94:354.0 95:1224.0 96:388.0 97:243.0 98:63.0 99:217.0 101:1656.0 102:154.0 103:14217.0 104:1223.0 105:902.0 107:335.0 108:145.0 109:395.0 110:153.0 111:102.0 112:25.0 113:248.0 114:23.0 115:284.0 116:221.0 117:652.0 119:259.0 120:34.0 121:300.0 122:28.0 123:125.0 124:65.0 125:21.0 128:32.0 129:8919.0 130:1155.0 131:1582.0 132:109.0 133:1180.0 134:82.0 135:308.0 136:101.0 137:66.0 138:42.0 141:9.0 143:150.0 144:28.0 145:197.0 146:107.0 147:4502.0 148:866.0 149:642.0 150:101.0 151:59.0 157:56.0 159:111.0 161:30.0 163:305.0 164:82.0 166:22.0 167:21.0 169:17.0 171:88.0 172:29.0 173:49.0 174:36.0 175:226.0 176:47.0 177:151.0 178:61.0 188:32.0 189:151.0 190:22.0 191:500.0 192:29.0 194:22.0 201:220.0 202:33.0 203:711.0 204:235.0 205:92.0 208:52.0 213:17.0 215:58.0 217:521.0 218:939.0 219:486.0 220:174.0 221:28.0 222:25.0 225:21.0 237:32.0 241:19.0 244:47.0 246:28.0 255:18.0 261:24.0 262:71.0 263:43.0 264:29.0 265:12.0 270:19.0 271:7.0 276:15.0 280:14.0 281:57.0 309:20.0 311:18.0 322:12.0 326:16.0 336:12.0 337:99.0 338:34.0 341:28.0 351:16.0 367:42.0 370:14.0 387:23.0 397:19.0 408:176.0 409:75.0 410:12.0 412:25.0 413:19.0 427:27.0 429:17.0 430:24.0 447:16.0 469:18.0 471:26.0 474:15.0 477:18.0 481:17.0 483:34.0 484:40.0 485:15.0 486:17.0 500:23.0	5319879		UPWGQKDVAURUGE-KTKRTIGZSA-N
2-ketoisocaproic 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-hydroxyvaleric acid	309587	131	25922	85:783.0 86:12.0 89:96.0 95:343.0 99:185.0 101:10.0 110:16.0 113:33.0 115:380.0 116:57.0 117:78.0 127:85.0 130:28.0 131:2537.0 132:259.0 133:199.0 147:2527.0 148:299.0 149:168.0 189:23.0 200:55.0 204:42.0 205:87.0 247:159.0	98009		JRHWHSJDIILJAT-UHFFFAOYSA-N
2-hydroxyhexanoic acid	323093	159	106285	85:2528.0 86:217.0 89:1183.0 91:1239.0 92:10.0 95:533.0 96:320.0 97:3794.0 99:1207.0 100:413.0 101:9121.0 102:2348.0 103:244244.0 104:22720.0 105:10978.0 106:385.0 107:98.0 111:328.0 113:645.0 114:79.0 115:3049.0 116:1091.0 117:13399.0 118:1166.0 119:2183.0 120:143.0 121:80.0 123:138.0 125:211.0 126:184.0 127:839.0 128:82.0 129:7199.0 130:1397.0 131:13592.0 132:1792.0 133:21896.0 134:3009.0 135:1463.0 136:132.0 138:68.0 143:5138.0 144:618.0 145:1389.0 146:90.0 147:104905.0 148:16420.0 149:12352.0 150:991.0 151:327.0 153:20.0 155:100.0 157:358.0 158:475.0 159:103472.0 160:14124.0 161:4138.0 162:220.0 163:106.0 165:39.0 169:340.0 170:104.0 171:5038.0 172:718.0 173:296.0 175:937.0 176:196.0 177:16538.0 178:2166.0 179:868.0 185:137.0 187:351.0 188:36.0 189:124.0 190:3187.0 191:817.0 192:253.0 199:12.0 203:845.0 204:308.0 205:141.0 206:29.0 215:15.0 217:382.0 218:34.0 219:1293.0 220:417.0 221:157.0 222:26.0 230:19.0 231:15.0 233:5514.0 234:1116.0 235:408.0 236:94.0 245:146.0 246:30.0 255:21.0 256:19.0 260:25.0 261:3277.0 262:590.0 263:224.0 264:52.0 266:23.0 270:13.0 275:24.0 278:20.0 279:16.0 280:12.0 316:15.0 317:14.0 319:11.0 322:9.0 339:19.0 344:14.0 369:14.0 417:15.0 442:16.0 445:14.0 454:11.0 476:14.0	99824		NYHNVHGFPZAZGA-UHFFFAOYSA-N
2-hydroxyglutaric 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-hydroxybutanoic acid	258161	131	40	86:245.0 87:1207.0 89:112.0 95:545.0 97:102.0 99:553.0 101:976.0 103:517.0 104:78.0 112:23.0 113:68.0 114:20.0 115:1186.0 116:223.0 117:711.0 125:24.0 129:273.0 131:25648.0 132:2895.0 133:3706.0 134:1175.0 137:61.0 138:29.0 139:26.0 143:727.0 144:93.0 145:26.0 147:22332.0 148:3774.0 149:2177.0 150:118.0 151:24.0 169:35.0 175:94.0 184:455.0 189:64.0 190:978.0 191:270.0 192:77.0 195:16.0 205:1662.0 206:222.0 207:96.0 219:95.0 224:24.0 233:523.0 278:50.0 292:17.0 310:24.0 356:14.0 364:21.0 448:28.0 452:19.0 484:38.0	440864	C05984	AFENDNXGAFYKQO-VKHMYHEASA-N
2-deoxytetronic acid	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'-deoxyguanosine	959764	280	170724	85:251.0 86:217.0 87:181.0 89:341.0 90:63.0 92:102.0 96:159.0 98:100.0 99:1237.0 100:514.0 101:1098.0 103:6289.0 104:448.0 110:102.0 111:581.0 112:89.0 113:464.0 114:157.0 115:340.0 116:126.0 117:1220.0 118:188.0 124:39.0 125:158.0 126:91.0 127:438.0 128:143.0 130:126.0 131:822.0 132:312.0 133:841.0 134:272.0 135:174.0 136:58.0 137:33.0 138:151.0 140:13.0 141:70.0 142:73.0 143:337.0 144:91.0 145:262.0 146:397.0 147:3183.0 148:333.0 149:368.0 150:59.0 152:58.0 153:40.0 155:1298.0 156:250.0 157:437.0 158:349.0 164:11.0 165:287.0 166:671.0 167:85.0 168:88.0 169:1205.0 170:1102.0 171:890.0 172:191.0 173:153.0 174:73.0 175:56.0 177:68.0 178:20.0 180:110.0 181:60.0 182:54.0 183:20.0 184:28.0 188:23.0 189:333.0 190:282.0 191:201.0 192:132.0 193:70.0 194:69.0 195:36.0 197:17.0 198:115.0 199:62.0 206:105.0 210:31.0 212:52.0 214:22.0 216:17.0 217:259.0 218:81.0 219:100.0 220:48.0 222:69.0 223:95.0 224:32.0 225:32.0 231:26.0 232:84.0 233:36.0 234:56.0 236:49.0 237:38.0 238:169.0 239:7.0 240:25.0 244:23.0 246:41.0 248:33.0 249:29.0 250:77.0 251:50.0 258:36.0 264:657.0 265:173.0 266:102.0 272:17.0 278:156.0 279:321.0 280:8938.0 281:2785.0 282:1033.0 283:171.0 284:56.0 288:30.0 289:22.0 290:52.0 291:75.0 293:34.0 294:373.0 295:4457.0 296:1478.0 297:483.0 298:105.0 306:548.0 307:227.0 308:108.0 309:39.0 311:7.0 312:6.0 313:25.0 317:21.0 319:46.0 320:69.0 321:97.0 322:212.0 323:114.0 324:393.0 325:164.0 326:47.0 330:20.0 332:8.0 335:37.0 336:10.0 337:24.0 341:70.0 350:10.0 352:42.0 353:43.0 358:48.0 369:35.0 371:25.0 376:35.0 379:15.0 381:29.0 393:28.0 394:38.0 395:56.0 396:14.0 397:17.0 402:27.0 411:20.0 413:17.0 414:15.0 415:15.0 416:19.0 417:12.0 418:18.0 424:37.0 425:52.0 426:11.0 431:29.0 432:9.0 435:17.0 438:22.0 441:17.0 442:10.0 450:16.0 452:24.0 459:19.0 461:22.0 463:32.0 466:15.0 468:19.0 470:15.0 476:31.0 479:10.0 481:19.0 482:14.0 484:8.0 487:5.0 488:7.0 489:18.0 493:29.0 499:10.0	187790	C00330	YKBGVTZYEHREMT-KVQBGUIXSA-N
2-deoxyerythritol	354388	117	34100	85:23.0 87:267.0 88:102.0 90:44.0 92:50.0 94:2.0 95:128.0 96:46.0 97:56.0 98:29.0 99:824.0 101:852.0 102:113.0 103:2298.0 104:36.0 105:287.0 107:3149.0 109:28.0 110:1239.0 111:502.0 112:5.0 113:172.0 114:200.0 115:31.0 116:4912.0 117:13201.0 118:1597.0 119:723.0 120:94.0 126:363.0 127:363.0 128:27.0 129:1313.0 130:120.0 131:815.0 133:1914.0 134:97.0 135:459.0 136:133.0 138:4.0 139:10.0 142:71.0 143:566.0 144:335.0 145:45.0 146:176.0 147:1534.0 149:202.0 150:11.0 151:2.0 152:3.0 153:6.0 154:5.0 155:177.0 157:29.0 158:9.0 159:76.0 160:4.0 161:2.0 162:6.0 163:119.0 164:3.0 166:5.0 167:5.0 169:23.0 170:1.0 172:448.0 173:90.0 175:33.0 176:8.0 177:259.0 178:27.0 179:4.0 181:69.0 183:1.0 184:493.0 185:14.0 188:66.0 191:244.0 192:14.0 194:1.0 195:2.0 198:1.0 199:3.0 201:19.0 204:504.0 205:2129.0 206:418.0 207:205.0 208:23.0 210:1.0 211:45.0 215:1.0 217:661.0 218:86.0 219:836.0 220:92.0 221:14.0 225:59.0 228:1.0 231:14.0 232:105.0 233:26.0 235:4.0 244:2.0 261:5.0 262:1.0 269:6.0 276:2.0 281:36.0 283:64.0 299:1978.0 300:400.0 301:212.0 302:4.0 303:8.0 314:204.0 315:39.0 318:11.0 338:4.0 357:19.0 400:2.0 407:13.0 420:10.0 421:21.0 441:11.0 449:10.0 460:9.0 467:12.0 487:23.0 495:4.0 499:1.0	18302		ARXKVVRQIIOZGF-UHFFFAOYSA-N
2-aminophenol	438445	150	124439	90:40.0 91:610.0 92:264.0 102:330.0 103:101.0 105:91.0 106:500.0 107:111.0 118:53.0 120:128.0 121:114.0 131:155.0 132:81.0 134:79.0 135:2899.0 136:412.0 137:172.0 146:31.0 148:117.0 149:172.0 150:5118.0 151:615.0 152:196.0 162:37.0 163:28.0 164:126.0 165:1107.0 166:269.0 167:47.0 176:23.0 178:153.0 179:62.0 180:150.0 181:99.0 194:63.0 222:111.0 223:30.0 237:13.0 238:764.0 239:206.0 240:99.0 252:34.0 253:2902.0 254:701.0 255:298.0 256:29.0 257:172.0 258:86.0 371:12.0 393:11.0 395:16.0 403:19.0 431:14.0			CDAWCLOXVUBKRW-UHFFFAOYSA-N
2-aminobutyric acid	285825	130	160842	85:2349.0 86:7340.0 87:2626.0 88:1175.0 89:967.0 93:154.0 94:231.0 95:643.0 96:816.0 98:6012.0 99:1182.0 100:17704.0 101:5509.0 102:2953.0 103:8799.0 104:770.0 105:1178.0 107:62.0 109:384.0 111:91.0 112:296.0 113:378.0 114:7166.0 115:3812.0 116:1978.0 117:3932.0 118:356.0 119:558.0 120:162.0 126:773.0 128:1855.0 129:1466.0 130:243176.0 131:34789.0 132:12476.0 133:8893.0 134:1271.0 135:699.0 136:84.0 142:5833.0 143:972.0 144:647.0 145:233.0 146:492.0 147:41839.0 148:6784.0 149:3728.0 150:408.0 151:77.0 158:882.0 159:122.0 160:303.0 163:230.0 172:112.0 174:423.0 175:226.0 187:83.0 188:296.0 198:43.0 202:188.0 204:9006.0 205:2665.0 206:933.0 210:65.0 214:111.0 216:144.0 217:124.0 218:3427.0 219:663.0 220:181.0 232:1389.0 233:341.0 234:89.0 249:77.0 250:59.0 263:33.0 297:32.0 306:66.0 311:39.0 312:54.0 316:51.0 322:53.0 323:51.0 324:44.0 329:42.0 332:48.0 336:52.0 344:46.0 345:45.0 350:54.0 361:40.0 375:43.0 392:52.0 395:46.0 397:36.0 400:53.0 404:32.0 425:46.0 428:52.0 449:54.0 453:40.0 455:62.0 461:33.0	6657	C02721	QWCKQJZIFLGMSD-UHFFFAOYSA-N
2,5-dihydroxypyrazine 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
2,4-diaminobutyric acid	570766	174	104406	86:4905.0 87:90.0 88:301.0 91:62.0 94:20.0 98:160.0 99:142.0 100:4281.0 101:897.0 102:1077.0 103:277.0 112:246.0 113:93.0 114:435.0 115:672.0 116:612.0 118:65.0 119:157.0 126:145.0 127:154.0 128:428.0 129:233.0 130:1039.0 131:479.0 132:493.0 133:942.0 134:73.0 135:57.0 139:76.0 142:61.0 145:112.0 146:917.0 147:2627.0 148:46.0 149:79.0 155:335.0 157:53.0 158:170.0 170:85.0 171:44.0 172:682.0 174:11594.0 175:1951.0 176:1071.0 177:28.0 184:71.0 186:26.0 188:1426.0 189:311.0 190:241.0 199:44.0 200:1502.0 201:413.0 202:464.0 203:204.0 215:31.0 216:63.0 218:334.0 219:1423.0 220:221.0 221:141.0 227:76.0 231:38.0 245:41.0 248:37.0 275:28.0 288:30.0 289:16.0 290:67.0 291:242.0 292:79.0 293:39.0 294:25.0 301:97.0 302:99.0 304:95.0 305:77.0 317:94.0 318:14.0 345:34.0 391:40.0 392:36.0 406:99.0 407:87.0 435:26.0 456:17.0	134490	C03283	OGNSCSPNOLGXSM-VKHMYHEASA-N
1-monostearin	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-monopalmitin	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
1-monoolein	952623	129	7508	85:574.0 86:56.0 87:709.0 88:73.0 89:747.0 90:78.0 91:856.0 92:154.0 93:1294.0 94:580.0 95:2736.0 96:562.0 97:1409.0 98:812.0 99:402.0 100:65.0 101:4011.0 102:484.0 103:7050.0 104:595.0 105:742.0 106:156.0 107:791.0 108:155.0 109:1114.0 110:270.0 111:672.0 112:115.0 113:214.0 114:24.0 115:456.0 116:1288.0 117:2529.0 118:273.0 119:379.0 120:122.0 121:917.0 122:237.0 123:624.0 124:165.0 125:190.0 127:105.0 128:15.0 129:10793.0 130:1722.0 131:2720.0 132:784.0 133:2163.0 134:261.0 135:824.0 136:158.0 137:284.0 138:34.0 139:78.0 140:2.0 141:18.0 142:156.0 143:199.0 144:19.0 145:681.0 146:562.0 147:7007.0 148:1077.0 149:1116.0 150:262.0 151:249.0 152:108.0 153:87.0 156:61.0 157:106.0 158:28.0 159:173.0 160:98.0 161:233.0 162:63.0 163:367.0 164:112.0 165:149.0 166:28.0 169:41.0 171:120.0 172:27.0 173:170.0 174:161.0 175:336.0 176:52.0 177:89.0 178:31.0 179:93.0 180:10.0 181:3.0 183:15.0 184:1.0 185:19.0 186:42.0 187:207.0 188:242.0 189:208.0 190:42.0 191:97.0 193:66.0 194:18.0 199:32.0 200:49.0 201:1328.0 202:207.0 203:2252.0 204:921.0 205:1105.0 206:237.0 207:206.0 208:60.0 209:24.0 213:17.0 215:234.0 216:23.0 217:264.0 218:232.0 219:379.0 220:133.0 221:116.0 223:11.0 227:21.0 228:8.0 229:36.0 230:42.0 235:14.0 237:158.0 241:8.0 242:13.0 243:91.0 244:100.0 245:48.0 246:64.0 247:33.0 248:26.0 249:17.0 250:9.0 252:6.0 255:71.0 257:448.0 258:120.0 259:27.0 261:4.0 262:146.0 263:59.0 264:57.0 265:373.0 266:56.0 267:57.0 271:48.0 272:13.0 273:18.0 283:20.0 285:25.0 286:22.0 287:33.0 288:24.0 289:3.0 292:3.0 293:3.0 297:8.0 298:4.0 299:13.0 300:38.0 303:2.0 305:138.0 306:15.0 307:95.0 308:54.0 310:25.0 311:27.0 313:60.0 314:82.0 315:24.0 319:59.0 320:9.0 321:5.0 322:1.0 325:7.0 328:34.0 329:4.0 335:7.0 337:26.0 339:103.0 340:22.0 341:95.0 345:5.0 346:2.0 347:30.0 355:51.0 357:1.0 359:20.0 363:9.0 366:12.0 368:18.0 373:3.0 375:2.0 382:24.0 384:7.0 387:9.0 395:186.0 396:101.0 397:795.0 398:323.0 399:91.0 400:13.0 401:7.0 403:5.0 408:108.0 409:66.0 410:106.0 411:37.0 429:8.0 443:2.0 455:1.0 461:16.0 464:6.0 472:2.0 475:54.0 478:4.0 479:1.0 483:40.0 484:35.0 485:87.0 486:52.0 487:55.0 489:6.0	5283468		RZRNAYUHWVFMIP-KTKRTIGZSA-N
1-deoxyerythritol	357129	117	17781	85:236.0 86:64.0 87:671.0 88:30.0 89:302.0 90:15.0 100:175.0 101:3971.0 102:319.0 103:7576.0 104:803.0 105:90.0 110:329.0 114:382.0 115:1520.0 116:16358.0 117:42947.0 118:4762.0 119:2153.0 120:13.0 127:335.0 129:3334.0 130:1054.0 131:3525.0 132:400.0 133:5494.0 135:111.0 140:549.0 142:164.0 143:2360.0 144:141.0 145:408.0 147:17853.0 148:3097.0 149:2517.0 150:147.0 151:82.0 153:1.0 156:243.0 158:116.0 159:36.0 160:104.0 161:197.0 163:327.0 175:179.0 177:1343.0 178:173.0 184:67.0 188:19.0 189:682.0 191:957.0 192:407.0 193:3.0 199:1.0 204:1573.0 205:6506.0 206:1323.0 207:82.0 217:2283.0 218:352.0 219:1660.0 220:239.0 221:1267.0 222:276.0 223:62.0 231:847.0 232:353.0 233:84.0 239:2.0 240:1.0 241:9.0 244:40.0 246:25.0 247:66.0 261:1.0 265:584.0 266:119.0 267:108.0 268:1.0 271:63.0 272:22.0 274:3.0 278:10.0 291:17.0 299:377.0 300:122.0 301:19.0 305:9.0 314:35.0 359:50.0 368:7.0 495:1.0	20497		YAXKTBLXMTYWDQ-UHFFFAOYSA-N
1,2-anhydro-myo-inositol NIST	651472	318	16557	85:790.0 86:151.0 87:1307.0 88:8.0 90:93.0 91:58.0 95:305.0 97:198.0 98:63.0 99:708.0 101:2297.0 102:106.0 103:7446.0 104:505.0 109:190.0 110:51.0 111:679.0 112:156.0 113:813.0 116:1127.0 119:592.0 124:1.0 125:76.0 126:241.0 127:578.0 129:10841.0 131:3376.0 132:122.0 133:9161.0 134:1359.0 135:672.0 137:79.0 138:32.0 139:109.0 140:12.0 141:333.0 142:319.0 143:2694.0 144:231.0 146:121.0 147:30131.0 148:4448.0 149:3552.0 150:132.0 151:242.0 152:68.0 153:155.0 155:543.0 156:255.0 157:399.0 158:43.0 159:76.0 161:488.0 168:99.0 169:628.0 170:98.0 171:372.0 172:260.0 173:84.0 175:771.0 176:151.0 177:659.0 178:150.0 179:11.0 181:154.0 183:92.0 185:67.0 187:86.0 188:327.0 189:3902.0 190:1146.0 191:16422.0 192:2781.0 193:1448.0 194:183.0 195:72.0 197:19.0 199:83.0 200:86.0 201:405.0 202:142.0 203:873.0 204:17003.0 205:5597.0 206:1692.0 207:935.0 208:372.0 209:36.0 212:69.0 214:65.0 215:434.0 217:15028.0 218:2686.0 219:1369.0 221:2100.0 222:486.0 223:236.0 224:55.0 227:56.0 228:55.0 230:380.0 231:500.0 232:45.0 234:50.0 236:32.0 237:24.0 239:154.0 240:41.0 241:52.0 242:114.0 243:845.0 244:167.0 245:213.0 249:100.0 250:15.0 254:137.0 255:164.0 256:16.0 257:87.0 258:38.0 259:285.0 260:29.0 264:87.0 265:3046.0 266:763.0 267:398.0 268:36.0 269:52.0 270:13.0 271:213.0 272:172.0 273:913.0 274:189.0 275:10.0 276:26.0 278:151.0 279:16.0 281:51.0 285:8.0 287:6.0 288:24.0 289:68.0 291:1522.0 292:493.0 293:333.0 294:68.0 295:67.0 298:7.0 299:20.0 301:33.0 302:57.0 303:117.0 304:215.0 305:3626.0 306:963.0 307:507.0 308:10.0 309:12.0 310:42.0 313:56.0 314:24.0 315:13.0 316:59.0 317:324.0 318:10424.0 319:2422.0 320:1572.0 321:235.0 322:24.0 323:2.0 325:33.0 326:19.0 327:35.0 328:24.0 329:71.0 330:6.0 331:9.0 332:59.0 337:16.0 339:7.0 341:111.0 342:69.0 343:408.0 344:159.0 345:281.0 346:111.0 347:45.0 353:10.0 356:30.0 362:66.0 363:148.0 364:42.0 365:9.0 367:510.0 368:179.0 369:86.0 370:53.0 371:2.0 373:3.0 374:8.0 375:2.0 379:21.0 381:7.0 384:20.0 385:22.0 386:22.0 392:32.0 393:204.0 394:113.0 395:84.0 397:37.0 398:22.0 399:4.0 400:43.0 401:47.0 402:3.0 404:23.0 406:54.0 407:26.0 408:10.0 410:1.0 412:2.0 413:25.0 414:17.0 416:80.0 417:74.0 418:8.0 419:83.0 422:10.0 425:2.0 427:48.0 429:19.0 430:48.0 431:134.0 432:1644.0 433:1110.0 434:634.0 435:247.0 436:86.0 437:7.0 438:35.0 440:2.0 442:8.0 444:33.0 446:3.0 447:8.0 449:2.0 452:2.0 453:16.0 454:18.0 455:10.0 456:21.0 457:39.0 458:10.0 459:19.0 460:32.0 464:6.0 470:5.0 472:22.0 473:39.0 474:13.0 475:70.0 477:29.0 481:8.0 484:3.0 485:56.0 487:4.0 488:22.0 489:7.0 490:37.0 491:39.0 493:9.0 494:24.0 496:36.0 497:42.0 498:39.0	119054		ZHMWOVGZCINIHW-FTYOSCRSSA-N