Compound	nC18-18oct16-001	nC18-18oct16-002	nC18-18oct16-003	nC18-18oct16-004	nC18-18oct16-005	nC18-18oct16-006	nC18-18oct16-007	nC18-18oct16-008	nC18-18oct16-009	nC18-18oct16-010	nC18-18oct16-011	nC18-18oct16-012	nC18-18oct16-013	nC18-18oct16-014	nC18-18oct16-015	nC18-18oct16-016	nC18-18oct16-017	nC18-18oct16-018	nC18-18oct16-019	nC18-18oct16-020	nC18-18oct16-021	nC18-18oct16-022	nC18-18oct16-023	nC18-18oct16-024	nC18-18oct16-025
Factors	Hour:11 | day:day1 | Group:Baseline	Hour:7 | day:day2 | Group:CR	Hour:13 | day:day1 | Group:Baseline	Hour:10 | day:day2 | Group:CR	Hour:16 | day:day1 | Group:Baseline	Hour:13 | day:day2 | Group:CR	Hour:19 | day:day1 | Group:Baseline	Hour:16 | day:day2 | Group:CR	Hour:22 | day:day1 | Group:Baseline	Hour:19 | day:day2 | Group:CR	Hour:8 | day:day2 | Group:Baseline	Hour:22 | day:day2 | Group:CR	Hour:11 | day:day2 | Group:Baseline	Hour:6 | day:day3 | Group:CR	Hour:13 | day:day2 | Group:Baseline	Hour:10 | day:day3 | Group:CR	Hour:16 | day:day2 | Group:Baseline	Hour:13 | day:day3 | Group:CR	Hour:18 | day:day2 | Group:Baseline	Hour:16 | day:day3 | Group:CR	Hour:20 | day:day2 | Group:Baseline	Hour:19 | day:day3 | Group:CR	Hour:22 | day:day2 | Group:Baseline	Hour:- | day:day4 | Group:CR	Hour:7 | day:day4 | Group:CR
Hippuric acid	26700000.00	35600000.00	23900000.00	32500000.00	40900000.00	5987136.00	32700000.00	7963132.00	30500000.00	11300000.00	29100000.00	15000000.00	24900000.00	18100000.00	21200000.00	10000000.00	15200000.00	11300000.00	5819640.00	7698873.00	12400000.00	11700000.00	31200000.00	23500000.00	11300000.00
Alpha-N-Phenylacetyl-L-glutamine	1143054.00	22500000.00	1421695.00	26200000.00	5310089.00	4685962.00	5219606.00	7283175.00	8221770.00	10000000.00	8998928.00	10500000.00	4180684.00	8422689.00	4360838.00	2999541.00	4865028.00	5022465.00	1675794.00	4323325.00	4148228.00	6839653.00	11600000.00	16200000.00	5156910.00
4-Sulfobenzyl alcohol	1083339.00	25000000.00	941784.00	27100000.00	1710783.00	6306280.00	1704169.00	9214245.00	3502321.00	11700000.00	7208354.00	11900000.00	4776773.00	10400000.00	5105229.00	5131499.00	5884979.00	7384906.00	2639139.00	6449266.00	4825256.00	9066285.00	12700000.00	16200000.00	7536967.00
(R)-Lactate	1450806.00	16100000.00	1838092.00	8199008.00	4588579.00	3690130.00	2311432.00	4601662.00	3939116.00	7683978.00	4476825.00	7014383.00	4156467.00	3569130.00	3733453.00	3859602.00	5471099.00	5338240.00	1723813.00	6319862.00	4163107.00	7757722.00	6366339.00	8373533.00	5532773.00
Threonate	3342815.00	17100000.00	4842278.00	11200000.00	10800000.00	1822140.00	2597394.00	1834603.00	4305355.00	3640643.00	6601339.00	2859628.00	2433339.00	5078200.00	1957951.00	1536189.00	2849055.00	2147607.00	618958.00	2791722.00	1771792.00	3076804.00	7935421.00	8606797.00	1926657.00
C11 H12 O7 S	616564.00	14100000.00	821339.00	9089972.00	1593929.00	968364.00	1585315.00	1007450.00	1282983.00	949642.00	3463061.00	834409.00	2122640.00	556635.00	1117309.00	360390.00	850634.00	252786.00	626718.00	257487.00	1809459.00	452314.00	10600000.00	644964.00	412955.00
1,2-Dichloroethane	1710872.00	8081853.00	665489.00	1966958.00	252033.00	1216128.00	3458028.00	2467737.00	4180315.00	2739668.00	5100847.00	3033360.00	589572.00	3199227.00	1970277.00	1529984.00	988476.00	2073239.00	2031659.00	2550777.00	935404.00	3491578.00	5809641.00	5094939.00	2099195.00
C8 H7 N O4 S	538741.00	10100000.00	693507.00	8280762.00	1779168.00	1082202.00	1377947.00	1956509.00	2503412.00	2910816.00	2505365.00	3679153.00	997838.00	4021606.00	1263650.00	1934637.00	1889103.00	2840178.00	986224.00	1906873.00	2854919.00	3103602.00	8118169.00	6461307.00	2717983.00
Uric acid	3313407.00	5144136.00	3543127.00	9420577.00	6228145.00	3992449.00	4111502.00	4446910.00	4175210.00	4485624.00	3395508.00	5040392.00	3930717.00	5172837.00	3930623.00	3549329.00	4507394.00	4799267.00	1577334.00	4001447.00	3957531.00	4733238.00	2471422.00	6322408.00	4171199.00
4-Sulfocatechol	1267931.00	8308571.00	1656494.00	5009777.00	4067728.00	859661.00	2634017.00	994448.00	2858174.00	1277813.00	3694784.00	1500837.00	1710859.00	1868724.00	1414912.00	1146730.00	1616608.00	1519759.00	904712.00	1130112.00	1920924.00	1475790.00	5557036.00	2866752.00	1257902.00
Phenyl sulfate	1593135.00	8088154.00	2004254.00	7246338.00	3227735.00	1984744.00	2800949.00	2241073.00	4044068.00	2462554.00	4380699.00	2564142.00	1920853.00	2716956.00	1761698.00	1811336.00	1498096.00	2659355.00	947081.00	2349508.00	1668480.00	2762320.00	4429749.00	4054222.00	2115215.00
Citric acid	2874345.00	5836186.00	1091573.00	5661600.00	8018070.00	1487630.00	2856852.00	1472120.00	3836931.00	5140149.00	1576482.00	2477180.00	2612112.00	4265223.00	1151745.00	1062176.00	1315466.00	5436133.00	566146.00	2062839.00	645921.00	3200668.00	1574282.00	6139913.00	1603439.00
C16 H26 O8	114875.00	2061650.00	135977.00	2580552.00	135897.00	1149002.00	177698.00	1958310.00	266784.00	3110428.00	84745.00	2873659.00	1774117.00	3495282.00	1240571.00	1305472.00	570085.00	2198081.00	667278.00	2073690.00	1505932.00	2975347.00	5426865.00	7175976.00	1961588.00
C22 H44 O6	101807.00	166860.00	454912.00	73570.00	86585.00	34867.00	544251.00	48790.00	40373.00	117104.00	121157.00	48332.00	36655.00	66515.00	53863.00	46409.00	98125.00	77876.00	134744.00	42228.00	26123.00	103227.00	174748.00	163618.00	140698.00
C17 H15 N5 O2 S	565903.00	6080852.00	673446.00	4129905.00	1673974.00	506897.00	1133246.00	838666.00	1463988.00	1369690.00	1378177.00	1577147.00	277072.00	1440813.00	404845.00	440285.00	934105.00	550161.00	474834.00	648006.00	1738701.00	884006.00	5488236.00	1545599.00	358121.00
C8 H8 O6 S	61275.00	415677.00	82111.00	1498110.00	172788.00	1539338.00	97358.00	2584786.00	116143.00	3323866.00	110997.00	3438862.00	53812.00	4096698.00	72021.00	2760697.00	103461.00	3772266.00	37175.00	3486867.00	90523.00	4226028.00	226664.00	5656953.00	3684202.00
3,7-Dimethyluric acid	453302.00	6390715.00	571295.00	3082843.00	962231.00	777862.00	751821.00	1570948.00	1013842.00	2388344.00	1110315.00	2921824.00	508401.00	3266227.00	834207.00	1415587.00	1050349.00	1822134.00	499117.00	2135446.00	846303.00	2888579.00	2304069.00	5809573.00	1946852.00
C8 H10 O4 S	46801.00	4191739.00	87494.00	5215471.00	399709.00	1032756.00	452890.00	1430262.00	907679.00	1702214.00	1483883.00	1539158.00	850351.00	1217854.00	944602.00	377304.00	1037263.00	489348.00	415281.00	330354.00	925700.00	431827.00	2656685.00	674649.00	151931.00
?-D-Glucose	258004.00	2934954.00	387489.00	2189672.00	524734.00	508447.00	656074.00	807015.00	824661.00	1105533.00	380435.00	1212227.00	341351.00	1343757.00	406055.00	629686.00	607483.00	828327.00	178817.00	1007301.00	442114.00	1338821.00	2025140.00	2359148.00	1035912.00
Lathyrine	1548286.00	2384789.00	1235161.00	1743834.00	1262264.00	1113281.00	1071966.00	952829.00	1181469.00	1509141.00	620973.00	1207705.00	716223.00	1148995.00	989454.00	1072671.00	3588731.00	1244514.00	1891267.00	1262184.00	4934698.00	1112892.00	4877488.00	1216488.00	972662.00
Aconitic acid	821908.00	4463543.00	759845.00	4050718.00	1811393.00	668275.00	1275743.00	1110855.00	1729323.00	1560058.00	1623697.00	1636703.00	550655.00	1856478.00	660121.00	629401.00	1081430.00	1426886.00	136147.00	1067987.00	823698.00	1593213.00	2205502.00	3013846.00	1090938.00
Thiopurine	348279.00	4608354.00	395701.00	2170284.00	1397845.00	281058.00	949175.00	406869.00	1545741.00	594489.00	1648270.00	637501.00	349551.00	858929.00	335407.00	225500.00	520690.00	339848.00	221294.00	350701.00	484001.00	509316.00	1941765.00	1432333.00	292808.00
1-Methylxanthine	856017.00	4595206.00	1211259.00	2222688.00	2487675.00	424174.00	1219686.00	705131.00	1620638.00	1133487.00	2213920.00	1166202.00	474591.00	1652542.00	506716.00	644579.00	743214.00	840310.00	310299.00	956699.00	751735.00	1202620.00	2323818.00	2698640.00	898453.00
C4 H2 O4	3804803.00	1232950.00	4225055.00	3123530.00	2833637.00	6115633.00	2977976.00	4754331.00	2696429.00	2324931.00	1575469.00	3646459.00	2276894.00	3732487.00	5775494.00	4474662.00	3757955.00	4807075.00	2455600.00	4094985.00	2309241.00	3390733.00	2100466.00	2649351.00	3573220.00
?-D-Glucose Esi- 0.9389996	950238.00	5644800.00	746862.00	5909125.00	2646883.00	1142683.00	1871888.00	1701842.00	2626923.00	2526987.00	2452425.00	2569036.00	927393.00	3284094.00	1000452.00	1502624.00	1479913.00	1970822.00	574463.00	2285842.00	1165305.00	2858298.00	4912151.00	5825501.00	1532122.00
6-Hydroxy-3-succinoylpyridine	325440.00	1701631.00	307767.00	2636105.00	470245.00	407799.00	290869.00	852347.00	376941.00	1199696.00	440298.00	1531032.00	251993.00	1792685.00	358418.00	733790.00	878427.00	694570.00	344717.00	808319.00	641179.00	1419017.00	2161406.00	3449130.00	1127845.00
C14 H12 N3 O7 S2	1.00	2405682.00	1.00	2785143.00	7784.00	211532.00	6881.00	455860.00	45809.00	698386.00	261130.00	706512.00	101920.00	593888.00	124792.00	147856.00	161292.00	305703.00	28305.00	231698.00	98651.00	432565.00	708147.00	1100683.00	305951.00
C16 H23 N O7 S	372262.00	1522549.00	409615.00	2789973.00	482303.00	343524.00	437506.00	483866.00	518419.00	499987.00	473858.00	677789.00	186998.00	567149.00	218816.00	344166.00	200372.00	265636.00	110547.00	229085.00	284680.00	332504.00	893727.00	648090.00	189963.00
C7 H2 N S3	1762015.00	4715840.00	511863.00	1752870.00	25481.00	1145038.00	2514565.00	2064140.00	3060917.00	2555982.00	2870057.00	2693559.00	586369.00	2854200.00	1632620.00	1530572.00	528042.00	1822325.00	1420736.00	2194363.00	416896.00	2662090.00	3239839.00	3904817.00	1945478.00
C11 H18 N2 O4	76870.00	2836891.00	104075.00	2278863.00	143118.00	116858.00	192976.00	174982.00	228654.00	156137.00	875927.00	171912.00	81179.00	194311.00	108119.00	80380.00	99879.00	119935.00	43785.00	97145.00	80553.00	227540.00	385584.00	305747.00	89192.00
C6 H6 O6 S	93675.00	975163.00	102460.00	676093.00	200162.00	581716.00	385009.00	934154.00	318584.00	1125931.00	122573.00	949949.00	833407.00	1105090.00	814993.00	762464.00	1339441.00	840970.00	393345.00	1177208.00	556720.00	2209389.00	948666.00	3410027.00	1158760.00
D-Ribulose	935418.00	10600000.00	1145867.00	4626971.00	2474116.00	639863.00	1335018.00	1075843.00	2228879.00	1561186.00	2450774.00	1684538.00	800350.00	2325901.00	626172.00	768403.00	1131801.00	1249066.00	468628.00	1178545.00	1177886.00	1852406.00	4213720.00	5508701.00	1233603.00
C8 H9 N O5 S	112905.00	2092788.00	648700.00	1868984.00	1209363.00	272095.00	414036.00	570136.00	279789.00	757901.00	479126.00	999895.00	408675.00	1219492.00	615036.00	734107.00	2409607.00	584833.00	1300169.00	630880.00	1900859.00	901816.00	2987619.00	1733712.00	853236.00
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide	310635.00	2215881.00	307399.00	2897415.00	623020.00	312650.00	400280.00	450571.00	469445.00	500436.00	695400.00	549734.00	264657.00	662431.00	295603.00	363667.00	334854.00	433794.00	140146.00	361116.00	336603.00	573050.00	1080554.00	1098111.00	466886.00
Palmitic acid	220670.00	225467.00	175785.00	197816.00	233603.00	233399.00	237532.00	232825.00	222984.00	240401.00	237770.00	240465.00	237155.00	237679.00	243761.00	242346.00	242920.00	226204.00	216483.00	237915.00	218537.00	166751.00	179614.00	179720.00	225072.00
N-Acetylarylamine	1104883.00	2320288.00	933354.00	1961320.00	2752072.00	192304.00	1586175.00	254214.00	1442295.00	371151.00	1355728.00	526527.00	989129.00	661623.00	795858.00	333306.00	530623.00	381924.00	190888.00	255948.00	430245.00	404934.00	1598072.00	987791.00	393974.00
Testosterone sulfate	188248.00	852188.00	393651.00	2331925.00	992232.00	575266.00	515705.00	783546.00	291147.00	895960.00	197801.00	647033.00	329762.00	450031.00	493503.00	313528.00	502221.00	629118.00	106361.00	409874.00	196124.00	490367.00	766701.00	515204.00	223987.00
4-Pyridoxic acid	506489.00	4075803.00	705562.00	3296858.00	1621576.00	537226.00	853362.00	843561.00	998284.00	1068917.00	1438212.00	1052613.00	442805.00	1130321.00	1.00	488622.00	985669.00	794080.00	340824.00	658449.00	889531.00	965192.00	2414250.00	1928883.00	618677.00
4-Pyridoxic acid Esi- 2.806	816431.00	6286301.00	1115910.00	6123245.00	2500344.00	990689.00	1462987.00	1362961.00	2275228.00	1681469.00	2537870.00	1763360.00	954889.00	1721599.00	2104459.00	789268.00	1470020.00	1130749.00	556986.00	1062127.00	1284800.00	1550153.00	3211181.00	2797140.00	961260.00
S-(N-Hydroxy-N-methylcarbamoyl)glutathione	1492851.00	1199462.00	1296456.00	1005184.00	2354334.00	467737.00	1611236.00	666870.00	1328481.00	618827.00	1181331.00	654510.00	1178260.00	857607.00	1123934.00	982085.00	949764.00	980318.00	462603.00	706047.00	865473.00	835391.00	1090619.00	708633.00	970938.00
3-Hydroxyphenylacetic acid	1.00	1488302.00	1.00	2938865.00	27493.00	143195.00	28385.00	309243.00	35232.00	220857.00	32564.00	289684.00	17500.00	327059.00	80967.00	130965.00	317684.00	97130.00	47296.00	188650.00	126072.00	331442.00	1494129.00	683411.00	279543.00
C5 H6 N2	561030.00	2880960.00	528525.00	2491625.00	1131450.00	475416.00	788963.00	696465.00	1083573.00	964286.00	999218.00	990144.00	397876.00	1129674.00	471912.00	447007.00	725062.00	888942.00	150961.00	718646.00	583124.00	1039572.00	1437133.00	1896228.00	737958.00
C4 H2 N O5 S	198307.00	95356.00	231548.00	78769.00	257331.00	139687.00	226089.00	158901.00	84638.00	60966.00	73853.00	106145.00	252468.00	84707.00	114778.00	238443.00	297516.00	261580.00	194387.00	62820.00	269059.00	242476.00	46636.00	37493.00	137416.00
C32 H44 O2	2569923.00	2567945.00	2723519.00	2676833.00	2502236.00	2515914.00	2439264.00	2489407.00	2631614.00	2486439.00	2476864.00	2457417.00	2554561.00	2536803.00	2530889.00	2661335.00	2446332.00	2565973.00	2548873.00	2614802.00	2475536.00	2666132.00	2709160.00	2519570.00	2591282.00
C5 H6 N2 O	222048.00	2540279.00	247331.00	2210766.00	608933.00	250885.00	456032.00	383675.00	674358.00	527262.00	788396.00	585741.00	224195.00	645582.00	237295.00	219981.00	363685.00	374729.00	163814.00	379072.00	317067.00	578551.00	1016871.00	1352322.00	327666.00
Gentisic acid	207698.00	1489899.00	240702.00	2529125.00	573352.00	582186.00	361328.00	697085.00	398774.00	880538.00	266595.00	790826.00	380812.00	873967.00	513600.00	600699.00	689772.00	977057.00	250114.00	694863.00	732234.00	856373.00	1264201.00	1292202.00	739249.00
Pyruvic acid	147522.00	963788.00	217368.00	528003.00	246868.00	27388.00	186426.00	92917.00	308560.00	170460.00	502532.00	323435.00	38778.00	423688.00	75980.00	83992.00	167535.00	181569.00	248128.00	255563.00	248381.00	234313.00	535609.00	653275.00	276321.00
Oxoglutaric acid	10676.00	2366910.00	22039.00	854045.00	54753.00	26102.00	163863.00	34544.00	137754.00	49901.00	197670.00	78016.00	9659.00	102050.00	14784.00	10638.00	21536.00	58082.00	251012.00	71826.00	851072.00	84716.00	2052719.00	152978.00	65370.00
4-Nitroaniline	1017157.00	5021569.00	932780.00	4506039.00	2068829.00	814439.00	1447214.00	1338591.00	2011761.00	1863611.00	1955448.00	1795276.00	750645.00	2072338.00	800654.00	853176.00	1289594.00	1590812.00	270602.00	1275357.00	1016053.00	1854316.00	2510162.00	3320375.00	1267742.00
2-Pyridyl hydroxymethane sulfonic acid	143059.00	1771715.00	349474.00	1011024.00	932504.00	244572.00	462144.00	436289.00	343328.00	646890.00	527889.00	846238.00	203847.00	1154168.00	329032.00	647913.00	1599387.00	691344.00	1013091.00	589542.00	1725746.00	838852.00	2544829.00	1436295.00	810980.00
Phenyl sulfate Esi- 4.134001	169213.00	2439209.00	233885.00	1012456.00	994555.00	78677.00	698450.00	95068.00	731654.00	135470.00	438341.00	188256.00	90233.00	281711.00	111459.00	111903.00	267875.00	129235.00	244777.00	91268.00	577188.00	167876.00	1995270.00	600088.00	163705.00
L-Lactic acid	227356.00	395765.00	236155.00	476134.00	278538.00	208542.00	204545.00	296898.00	269182.00	244352.00	239840.00	194530.00	173503.00	244628.00	236441.00	234029.00	344279.00	389764.00	150032.00	257153.00	219267.00	277155.00	476173.00	343974.00	273011.00
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide Esi- 7.981998	235274.00	1626767.00	278807.00	2200079.00	593512.00	274986.00	352109.00	392086.00	416327.00	452687.00	595512.00	430401.00	196858.00	472613.00	223471.00	267607.00	288659.00	395641.00	110614.00	329771.00	221781.00	520969.00	667758.00	966729.00	359938.00
2-Hydroxyphenylacetic acid	10132.00	28000.00	1.00	133549.00	8845.00	14103.00	1.00	14381.00	1.00	16199.00	1.00	15174.00	11426.00	2022113.00	1.00	256447.00	1.00	189833.00	1.00	94262.00	1.00	98937.00	1.00	182435.00	331654.00
C23 H18 N4 O8	1.00	528079.00	1.00	219945.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	35262.00	1.00	31604.00	24758.00	1.00	16109.00	14861.00	1.00	26371.00	84855.00	39071.00	1663978.00	74457.00	26706.00
C25 H36 N3 O	9278.00	24686.00	89935.00	21531.00	1.00	11622.00	111049.00	13014.00	63228.00	21074.00	28158.00	13355.00	15875.00	10882.00	14030.00	9550.00	24467.00	18432.00	25525.00	13112.00	14694.00	22697.00	27718.00	30424.00	25572.00
DL-Indole-3-lactic acid (3-Indolelactic acid)	108842.00	1881713.00	144832.00	1514159.00	292424.00	127531.00	216662.00	229506.00	390531.00	283974.00	366902.00	365022.00	100682.00	481570.00	178511.00	340870.00	156814.00	444860.00	91622.00	241617.00	283135.00	444530.00	1166494.00	767172.00	362559.00
Pseudouridine	379335.00	1918459.00	557573.00	1935265.00	607855.00	583248.00	559676.00	702307.00	663750.00	639015.00	883165.00	757473.00	411507.00	706916.00	570950.00	562310.00	652260.00	531203.00	290785.00	647194.00	521684.00	705887.00	1164983.00	1194090.00	695867.00
4-Sulfobenzoate	45469.00	1913570.00	45435.00	1528617.00	56254.00	42736.00	53156.00	113502.00	156291.00	206249.00	204316.00	363951.00	44586.00	394384.00	47209.00	88727.00	67131.00	126724.00	88076.00	141963.00	89722.00	247672.00	194296.00	494895.00	193383.00
C21 H22 N11	1.00	630164.00	1.00	324770.00	1.00	42739.00	1.00	98875.00	1.00	140065.00	1.00	165009.00	54008.00	216417.00	89404.00	89364.00	67689.00	102975.00	73407.00	113652.00	270588.00	175891.00	1570784.00	317413.00	111741.00
(R)-Lactate Esi- 0.90800047	3912482.00	22600000.00	5586287.00	13100000.00	11400000.00	3671310.00	3548916.00	4572875.00	5297976.00	7645355.00	7073151.00	6961325.00	4158562.00	7097609.00	3736818.00	3837137.00	5466653.00	5310106.00	1717091.00	6363078.00	2565372.00	7695870.00	9636438.00	10700000.00	5484382.00
C10 H7 N4 O4	1505113.00	1243384.00	1406742.00	1134549.00	1710251.00	762031.00	1500163.00	754283.00	1394608.00	757521.00	1337534.00	846763.00	1320128.00	988933.00	1232266.00	1044875.00	1038795.00	954750.00	877072.00	894930.00	986216.00	895679.00	1301406.00	991793.00	981163.00
C8 H4 N4 O S	76023.00	1723107.00	95299.00	1361425.00	554989.00	170633.00	475386.00	236600.00	560658.00	330663.00	377333.00	353470.00	208290.00	358254.00	223693.00	203786.00	262153.00	317342.00	93932.00	226938.00	261879.00	346657.00	868816.00	760560.00	277088.00
Isocitric acid	99432.00	2018860.00	119374.00	390336.00	247970.00	113922.00	400769.00	254211.00	499278.00	230964.00	598988.00	252810.00	94784.00	310600.00	197924.00	124971.00	134254.00	198359.00	147098.00	211987.00	189095.00	272756.00	562308.00	565614.00	222565.00
Mesaconic acid	141516.00	363020.00	170798.00	244215.00	202537.00	77192.00	542857.00	97733.00	373093.00	121148.00	410809.00	154438.00	73730.00	187254.00	86339.00	69781.00	122932.00	96763.00	145926.00	141144.00	275538.00	134477.00	1373421.00	173802.00	118613.00
Quinolin-2-ol	107848.00	786039.00	124782.00	1563949.00	137249.00	65932.00	140515.00	94477.00	175214.00	114611.00	126849.00	171619.00	78324.00	156519.00	75861.00	74095.00	101144.00	92180.00	64171.00	110013.00	125626.00	157915.00	163860.00	235053.00	116509.00
C26 H42 N8 O2	1606723.00	1458567.00	1550043.00	1453063.00	1581408.00	1445386.00	1525524.00	1579171.00	1584370.00	1576844.00	1547841.00	1509413.00	1467557.00	1479510.00	1484316.00	1470999.00	1486010.00	1483956.00	1471712.00	1538838.00	1499475.00	1504253.00	1474396.00	1703106.00	1555970.00
4-acetamidobutanoate	161469.00	832685.00	137881.00	731888.00	321246.00	249080.00	198810.00	436349.00	217826.00	951891.00	137714.00	897619.00	213649.00	1601264.00	285217.00	562109.00	699088.00	716859.00	186115.00	851027.00	319572.00	793502.00	531688.00	1355166.00	728860.00
Dihydropteridine	108857.00	871641.00	133285.00	646688.00	310310.00	298780.00	334014.00	557370.00	667926.00	871092.00	398691.00	925654.00	169647.00	1047738.00	171301.00	488630.00	447024.00	703035.00	192976.00	741994.00	320319.00	932614.00	609114.00	1614352.00	716867.00
C11 H8 N4 O S	51100.00	547833.00	124498.00	113954.00	465761.00	1.00	150907.00	9186.00	65185.00	8584.00	33946.00	13662.00	1.00	11585.00	8239.00	1.00	21400.00	1.00	166207.00	1.00	835436.00	12706.00	1416315.00	21699.00	1.00
Mesaconic acid Esi- 1.5540006	295397.00	2532750.00	362398.00	2312007.00	825717.00	443993.00	628618.00	627498.00	627713.00	816727.00	899424.00	873544.00	390874.00	915871.00	547216.00	442816.00	608174.00	672442.00	239066.00	654453.00	528232.00	869114.00	1400949.00	1521203.00	608559.00
C7 H2 N4 O2 S	48954.00	1963021.00	137677.00	983512.00	269397.00	1.00	708628.00	36059.00	797190.00	337889.00	564841.00	567119.00	17036.00	760841.00	14956.00	42596.00	148503.00	300356.00	337154.00	342842.00	800347.00	682232.00	1618126.00	1564695.00	624761.00
C13 H12 N2 O3	294214.00	1360610.00	330241.00	1095610.00	809302.00	136998.00	500682.00	185512.00	706469.00	231178.00	795868.00	253577.00	198641.00	264225.00	230786.00	100328.00	318239.00	133534.00	121610.00	109480.00	264846.00	185427.00	877116.00	384509.00	136371.00
C5 H4 O5	249493.00	964272.00	226745.00	743658.00	17534.00	53695.00	894156.00	106015.00	433472.00	55743.00	890807.00	241464.00	334192.00	208323.00	80289.00	87352.00	63404.00	50917.00	69611.00	174176.00	463851.00	86684.00	1864376.00	117772.00	81354.00
C5 H4 O6 S	980333.00	60231.00	688848.00	117424.00	483474.00	92831.00	155109.00	133278.00	2709979.00	174295.00	1050949.00	171731.00	177097.00	188475.00	68228.00	101266.00	27368.00	138175.00	454013.00	138346.00	430535.00	171336.00	212309.00	253201.00	153875.00
C16 H6 N4 O3 S	260404.00	337077.00	448482.00	477894.00	385751.00	34343.00	168304.00	33036.00	123931.00	20650.00	105173.00	17909.00	429323.00	9711.00	347798.00	1.00	389531.00	1.00	208369.00	1.00	415253.00	1.00	1279340.00	1.00	1.00
C11 H4 O4	212576.00	2377904.00	218575.00	1832591.00	443209.00	597860.00	239723.00	958616.00	271969.00	1437432.00	218559.00	1582694.00	466184.00	1874603.00	618975.00	1068421.00	898026.00	1615106.00	286131.00	1481625.00	577101.00	1940995.00	1420176.00	2075835.00	1510058.00
Stearic acid	226755.00	238922.00	229295.00	219362.00	232896.00	236169.00	246526.00	242053.00	227384.00	242933.00	244672.00	248622.00	243515.00	238029.00	254953.00	253727.00	239005.00	241793.00	210133.00	223349.00	222887.00	182936.00	182824.00	188525.00	211556.00
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene	95929.00	908150.00	127532.00	820114.00	227891.00	156971.00	287066.00	242195.00	332243.00	339338.00	144225.00	313560.00	170615.00	337828.00	119933.00	168455.00	123266.00	242021.00	95823.00	257334.00	105086.00	355503.00	209818.00	630586.00	256675.00
C17 H19 N5 O2 S	315360.00	407948.00	405696.00	1257014.00	406905.00	246549.00	349887.00	335565.00	372087.00	325176.00	281361.00	438363.00	152146.00	353423.00	200447.00	248570.00	175998.00	177505.00	88034.00	154675.00	242042.00	225433.00	366658.00	274505.00	123695.00
C8 H4 N4 O S Esi- 4.1999984	305756.00	1412250.00	401327.00	989748.00	825614.00	204271.00	680549.00	209662.00	614107.00	234244.00	936232.00	247305.00	481143.00	343132.00	367868.00	231655.00	430275.00	309100.00	198531.00	280733.00	379733.00	329838.00	977134.00	481841.00	294461.00
C28 H38 N7 O	1151747.00	1078401.00	1058534.00	1059736.00	1043363.00	1136677.00	1030818.00	1046460.00	1125398.00	1066306.00	1130969.00	1035016.00	1129188.00	1063856.00	1072254.00	1082640.00	1064706.00	1050792.00	1050812.00	1088548.00	998909.00	1031462.00	1028277.00	1194810.00	1065157.00
Leucodopachrome	208057.00	1095248.00	211589.00	1339292.00	580372.00	277897.00	489312.00	336485.00	503737.00	606279.00	415765.00	748653.00	207687.00	767176.00	200325.00	348724.00	273682.00	273103.00	152831.00	259646.00	292069.00	484238.00	833271.00	1223593.00	445085.00
Aconitic acid Esi- 1.0489999	1.00	1441688.00	38239.00	939475.00	78506.00	1.00	1065717.00	1.00	488983.00	63523.00	1117849.00	1.00	1.00	199397.00	29333.00	1.00	1.00	74130.00	40579.00	145379.00	437569.00	114403.00	2260280.00	216002.00	82081.00
Oxalosuccinic acid	50699.00	1222287.00	43172.00	1362603.00	79784.00	281478.00	82400.00	413868.00	162105.00	533684.00	322488.00	551557.00	213163.00	477284.00	226885.00	228701.00	264491.00	326578.00	122247.00	284141.00	218454.00	415431.00	574692.00	754480.00	328447.00
C4 H2 O4 Esi- 0.8530002	3801977.00	1225485.00	4223177.00	4490402.00	2828015.00	6114749.00	2896082.00	5103705.00	2690438.00	3600813.00	1567841.00	3646050.00	2273685.00	3731519.00	7483621.00	4474344.00	3756213.00	2489570.00	2452737.00	4094732.00	2307029.00	3390733.00	2091001.00	2648780.00	3572500.00
C28 H38 N14 O7	12246.00	30396.00	66233.00	11132.00	26857.00	13220.00	23332.00	13664.00	36543.00	36344.00	11320.00	27822.00	10053.00	17634.00	7776.00	27152.00	40370.00	36223.00	30699.00	21785.00	36823.00	36678.00	50994.00	19266.00	33053.00
C16 H26 O8 Esi- 5.854999	114875.00	2061093.00	135977.00	2588086.00	136743.00	1149002.00	26150.00	1958310.00	266568.00	3111572.00	84745.00	2871463.00	1767805.00	3495222.00	1240571.00	1305525.00	570085.00	2198076.00	667278.00	2074098.00	1505818.00	2976344.00	5437689.00	7172123.00	1961625.00
C28 H44 N8	317124.00	261985.00	217252.00	414612.00	256055.00	383835.00	355539.00	223511.00	391913.00	323141.00	399227.00	254872.00	348711.00	210820.00	288700.00	350060.00	277412.00	361874.00	381317.00	223943.00	250941.00	197417.00	257108.00	230463.00	272292.00
C8 H7 N O5 S	98595.00	1327346.00	138402.00	1210815.00	252731.00	163345.00	280132.00	245068.00	397633.00	378740.00	428798.00	587892.00	137385.00	595179.00	124794.00	226323.00	166503.00	284646.00	180640.00	292185.00	301419.00	395260.00	796488.00	701619.00	366528.00
Zanamivir	1.00	706039.00	1.00	252991.00	1.00	50983.00	1.00	91566.00	1.00	137568.00	1.00	164922.00	95091.00	211182.00	69917.00	87252.00	63428.00	103081.00	62670.00	119477.00	263285.00	171586.00	1100486.00	400530.00	139745.00
?-Glutamyl-?-aminobutyraldehyde	40330.00	1331222.00	49773.00	790183.00	133366.00	127443.00	63387.00	172823.00	59526.00	209385.00	67490.00	203933.00	31093.00	210213.00	1.00	78965.00	57350.00	147894.00	95631.00	119260.00	411656.00	149149.00	937179.00	314628.00	102598.00
C32 H44 O2 Esi- 13.717996	1380181.00	1495869.00	1531635.00	1490524.00	1340465.00	1366587.00	1486014.00	1379767.00	1399078.00	1431278.00	1462119.00	1383005.00	1394611.00	1370660.00	1406961.00	1335904.00	1454026.00	1433864.00	1459053.00	1379977.00	1352026.00	1393298.00	1460677.00	1468513.00	1440368.00
cis-?-D-Glucosyl-2-hydroxycinnamate	7443.00	1160302.00	10585.00	173067.00	48434.00	1.00	16516.00	1.00	67255.00	9069.00	180015.00	15070.00	1.00	43761.00	1.00	1.00	13272.00	1.00	1.00	1.00	18667.00	19715.00	515803.00	300656.00	7646.00
C17 H28 O3 S	926728.00	1324334.00	1307208.00	1225784.00	932984.00	1016579.00	1232203.00	922373.00	1288934.00	1204393.00	1311028.00	1264268.00	923217.00	992154.00	1333873.00	1304953.00	1289768.00	1350575.00	963470.00	1375872.00	1306697.00	1293098.00	1262067.00	1321516.00	1253187.00
C3 H2 N4 S	78695.00	1217223.00	110749.00	794829.00	198639.00	104628.00	161345.00	170805.00	238172.00	231059.00	460731.00	280787.00	96564.00	393712.00	94563.00	116693.00	158702.00	156061.00	80442.00	201840.00	114557.00	302457.00	559504.00	733374.00	229545.00
Bacampicillin	84584.00	1001495.00	101552.00	993678.00	369773.00	233377.00	328605.00	391915.00	467364.00	421337.00	471973.00	424089.00	238113.00	394876.00	242165.00	212517.00	258552.00	324535.00	88590.00	261350.00	229816.00	369525.00	576398.00	617711.00	326712.00
C14 H8 N8 O6 S2	1.00	965127.00	7839.00	667537.00	61205.00	25706.00	41130.00	86674.00	140195.00	188971.00	150844.00	277701.00	19611.00	314666.00	36199.00	94953.00	78479.00	190413.00	17160.00	83688.00	186407.00	186607.00	746790.00	544750.00	166598.00
C18 H30 O3 S	1412848.00	1313902.00	1438974.00	1375258.00	1081759.00	1034247.00	1054214.00	1017417.00	1311716.00	1012744.00	1007268.00	1317960.00	1359852.00	1361621.00	1396902.00	1371430.00	1419776.00	1387132.00	1396981.00	1301703.00	1466115.00	1391475.00	1072731.00	1029272.00	1414859.00
C11 H8 N4 O3 S	1.00	40766.00	1.00	227900.00	10747.00	182085.00	1.00	341640.00	1.00	532000.00	1.00	632174.00	1.00	834115.00	1.00	264994.00	1.00	442737.00	1.00	538683.00	1.00	701587.00	16559.00	1263612.00	564776.00
C4 H6 O2	244874.00	1234741.00	229742.00	1121172.00	511441.00	211366.00	358377.00	322402.00	494413.00	437945.00	461690.00	457224.00	176488.00	509000.00	213818.00	206931.00	336677.00	407318.00	57490.00	324808.00	260262.00	475624.00	619160.00	830501.00	334063.00
Quinic acid	200799.00	538804.00	309656.00	177746.00	502952.00	25632.00	254549.00	46512.00	435043.00	62077.00	1191269.00	62365.00	112117.00	67748.00	93265.00	26816.00	115658.00	39082.00	43922.00	44066.00	73192.00	60909.00	223698.00	121368.00	44390.00
C6 H2 N4	1134642.00	4194354.00	1132188.00	4122817.00	1976955.00	1214122.00	1478678.00	1470624.00	1964718.00	1749088.00	2032466.00	1820728.00	1047186.00	1953998.00	1363823.00	1103439.00	1449607.00	1628170.00	744974.00	1454328.00	1314265.00	1854094.00	2558817.00	2987285.00	1459925.00
C9 H3 N5 S	1.00	471143.00	11037.00	92636.00	23317.00	11881.00	8982.00	8491.00	1.00	8639.00	1.00	9608.00	1.00	10458.00	195162.00	1.00	723489.00	1.00	704102.00	1.00	1180956.00	7512.00	1149973.00	11307.00	1.00
C6 H2 O3 S3	329781.00	1204512.00	95629.00	254243.00	37014.00	194337.00	482242.00	337853.00	609292.00	483644.00	571047.00	514885.00	135220.00	596517.00	271555.00	246766.00	101574.00	298575.00	228079.00	373999.00	98690.00	548343.00	641025.00	963883.00	347469.00
Chondroitin	96675.00	930783.00	105355.00	1016211.00	337826.00	156649.00	139646.00	269034.00	219109.00	355550.00	226563.00	325126.00	122727.00	330870.00	136315.00	151308.00	244952.00	248541.00	56730.00	199130.00	171923.00	308679.00	559695.00	615419.00	185566.00
C17 H17 N5 O3 S	81048.00	427065.00	79266.00	949311.00	79714.00	56482.00	46864.00	110307.00	36437.00	109349.00	74512.00	169416.00	26800.00	169064.00	73551.00	58634.00	175819.00	26616.00	82322.00	37769.00	324996.00	63625.00	729503.00	146216.00	43606.00
C16 H13 N5 O2 S	10212.00	937525.00	8963.00	468141.00	22312.00	21387.00	12582.00	33340.00	14745.00	38609.00	11108.00	41498.00	1.00	27908.00	9757.00	1.00	45513.00	1.00	22888.00	1.00	120068.00	1.00	789934.00	9239.00	1.00
L-Arabitol	463238.00	846507.00	458000.00	1003885.00	553587.00	489517.00	417967.00	398474.00	546732.00	667525.00	553645.00	602976.00	377020.00	654658.00	375428.00	513728.00	574233.00	599795.00	164256.00	644902.00	389476.00	571578.00	658038.00	799109.00	434253.00
Threonate Esi- 0.8929999	3850995.00	23400000.00	5471548.00	14400000.00	11800000.00	2726144.00	3403226.00	3555587.00	5363697.00	6152427.00	7765545.00	5954802.00	3039703.00	8473852.00	2895116.00	3067922.00	4031734.00	4138475.00	1178163.00	5043855.00	2743509.00	6115402.00	10300000.00	14600000.00	4012765.00
C8 H2 N O S	449523.00	183153.00	230052.00	276454.00	90843.00	380257.00	243809.00	189035.00	249636.00	148129.00	564924.00	267723.00	749402.00	526609.00	145275.00	381069.00	147340.00	88698.00	247061.00	212690.00	136087.00	174772.00	675386.00	197494.00	564120.00
Clitidine	287597.00	1162569.00	275629.00	1431445.00	528215.00	312899.00	358750.00	382973.00	883655.00	410995.00	634605.00	420806.00	262967.00	409534.00	443924.00	244553.00	297652.00	381478.00	156237.00	338397.00	267489.00	451749.00	560469.00	765089.00	348357.00
Felbamate monocarboxylate	88833.00	994903.00	43241.00	828879.00	44667.00	58983.00	17340.00	74416.00	54996.00	70423.00	107813.00	89138.00	128668.00	92048.00	67473.00	38392.00	86439.00	31431.00	26572.00	39815.00	47168.00	66592.00	358805.00	166880.00	55456.00
2E-Decenedioic acid	296578.00	252782.00	216708.00	331589.00	266958.00	528406.00	442969.00	467723.00	749926.00	586870.00	284822.00	511520.00	704982.00	510498.00	904123.00	395953.00	977990.00	680244.00	169743.00	487430.00	196389.00	436139.00	372187.00	720990.00	419462.00
C11 H8 N4 O2 S	1.00	32651.00	6725.00	335735.00	13621.00	318515.00	1.00	479683.00	1.00	721883.00	1.00	563404.00	1.00	718287.00	8879.00	336347.00	10384.00	558384.00	1.00	465599.00	7186.00	547551.00	17947.00	948813.00	427218.00
C22 H44 O6 Esi- 13.668001	29601.00	31559.00	101871.00	194528.00	119828.00	30201.00	85687.00	147968.00	44796.00	142387.00	128138.00	75993.00	38580.00	26178.00	179415.00	40451.00	213840.00	77797.00	127666.00	44607.00	65044.00	116684.00	140489.00	66082.00	43416.00
C13 H22 N2 O4	84062.00	960087.00	80309.00	963723.00	155854.00	97907.00	108872.00	135231.00	159869.00	162688.00	326572.00	166359.00	82424.00	185155.00	80913.00	79125.00	103082.00	120686.00	41356.00	110525.00	90349.00	174122.00	318290.00	344444.00	99587.00
p-Cresol glucuronide	1.00	681056.00	1.00	916566.00	11692.00	130501.00	14122.00	246093.00	47457.00	381450.00	151830.00	295207.00	136161.00	198040.00	86708.00	90995.00	65166.00	126115.00	25847.00	118222.00	57042.00	209845.00	215662.00	535327.00	128993.00
C9 H4 N4 O S	51973.00	634866.00	83768.00	999495.00	193475.00	221690.00	134268.00	264719.00	162819.00	315991.00	186482.00	268273.00	206467.00	220583.00	174861.00	93986.00	189257.00	132049.00	83355.00	111364.00	172545.00	135875.00	424381.00	256222.00	110189.00
Isoglutamine	31258.00	778750.00	36295.00	956833.00	137297.00	104657.00	116477.00	162856.00	190004.00	218943.00	213785.00	236176.00	100300.00	191147.00	99562.00	70465.00	109124.00	115593.00	42042.00	103076.00	100365.00	159599.00	302400.00	414858.00	124717.00
Methyl N-(a-methylbutyryl)glycine	269548.00	416816.00	214221.00	558470.00	259617.00	283094.00	620779.00	339025.00	644537.00	514889.00	222266.00	514100.00	459290.00	564259.00	547886.00	296327.00	731215.00	410345.00	221698.00	412742.00	268847.00	455422.00	370623.00	953303.00	401558.00
Glyceric acid	1052463.00	5031761.00	1550059.00	2414050.00	3367774.00	558117.00	1297811.00	903722.00	1699018.00	1332805.00	2278453.00	1312315.00	677576.00	1817992.00	695566.00	779704.00	923997.00	991567.00	430801.00	1075158.00	839029.00	1344823.00	2499903.00	2995959.00	1026152.00
L-Histidine	220649.00	596162.00	325349.00	1082029.00	527072.00	314241.00	488646.00	400604.00	460219.00	549526.00	444993.00	531198.00	298697.00	779718.00	346604.00	364771.00	556745.00	505171.00	243553.00	518451.00	356452.00	549361.00	394992.00	903818.00	697422.00
C16 H19 N O6 S	167545.00	502319.00	218058.00	366600.00	617124.00	276831.00	239898.00	392488.00	278529.00	442530.00	230782.00	269706.00	117338.00	232779.00	177112.00	172624.00	410462.00	255784.00	104335.00	155634.00	584192.00	179481.00	883784.00	231962.00	78857.00
C12 H24 N10 O2	898235.00	895704.00	886107.00	677000.00	669901.00	873341.00	874319.00	871645.00	662798.00	620470.00	903539.00	907739.00	876361.00	930273.00	690168.00	857210.00	669093.00	881152.00	926322.00	954818.00	650928.00	1018085.00	940207.00	648161.00	892066.00
Eucommin A	1.00	715927.00	1.00	927093.00	41877.00	83999.00	46651.00	161571.00	107043.00	226928.00	134720.00	225677.00	35499.00	138543.00	43423.00	33695.00	59617.00	76484.00	13224.00	68471.00	53191.00	118716.00	208467.00	402787.00	79248.00
ribosylimidazoleacetic acid	200323.00	849419.00	221244.00	901590.00	421769.00	230093.00	264920.00	312011.00	351679.00	330745.00	402342.00	364381.00	191557.00	360593.00	206845.00	190667.00	280363.00	330787.00	128467.00	273592.00	239835.00	362603.00	501021.00	595412.00	280631.00
2-Dehydro-3-deoxy-D-gluconate	285456.00	1489103.00	242038.00	1470906.00	238674.00	480446.00	840769.00	597461.00	554822.00	842235.00	797768.00	1254468.00	299450.00	968315.00	271107.00	414169.00	506811.00	630621.00	634602.00	1015898.00	740250.00	1157773.00	1165427.00	1590046.00	926783.00
C10 H10 N3 O S	118713.00	1102293.00	131846.00	516114.00	331223.00	80062.00	187099.00	126213.00	274423.00	174027.00	342799.00	214137.00	76339.00	281154.00	124636.00	86586.00	426033.00	123313.00	127208.00	147254.00	582580.00	210477.00	1153418.00	711487.00	162848.00
4-Hydroxybenzaldehyde	45891.00	877810.00	32852.00	704258.00	56268.00	38124.00	54024.00	65271.00	163658.00	110156.00	104765.00	212407.00	58998.00	282658.00	30543.00	52522.00	74210.00	124763.00	90985.00	93371.00	69463.00	199622.00	64224.00	434897.00	174557.00
C17 H22 N4 O4	1.00	467262.00	1.00	197243.00	1.00	88179.00	1.00	199851.00	1.00	304263.00	1.00	299630.00	226993.00	345565.00	172243.00	143559.00	117075.00	247336.00	37634.00	221886.00	128003.00	315179.00	613071.00	746232.00	217018.00
3-Hydroxyisobutyric acid	151916.00	567813.00	75021.00	1152845.00	303711.00	194369.00	179536.00	241192.00	172252.00	306801.00	172455.00	239327.00	163439.00	373064.00	146580.00	228997.00	213922.00	371814.00	49566.00	297087.00	168508.00	340215.00	332531.00	551536.00	236563.00
8-Oxocoformycin	232765.00	730717.00	267091.00	781964.00	460553.00	394512.00	289021.00	455627.00	378818.00	165544.00	562597.00	477388.00	82729.00	464070.00	208555.00	119020.00	302987.00	467839.00	198686.00	238175.00	268395.00	280602.00	475743.00	624218.00	290403.00
C10 H17 N4 O10	566036.00	6081199.00	674291.00	4129906.00	1673950.00	506897.00	1130824.00	976428.00	1462535.00	1369970.00	1376177.00	1577389.00	276449.00	1440813.00	404845.00	440285.00	934105.00	550161.00	475090.00	646443.00	1738701.00	884006.00	5488483.00	1545599.00	356930.00
C30 H51 N12 O2	779484.00	572656.00	771644.00	592503.00	720737.00	734670.00	750813.00	681238.00	770160.00	650015.00	787390.00	619262.00	773678.00	633547.00	751425.00	709668.00	729418.00	652290.00	812685.00	658007.00	732216.00	615775.00	656570.00	589647.00	673733.00
C32 H44 O2 Esi- 13.713005	1821425.00	1947498.00	2027357.00	1859879.00	1680296.00	1798836.00	1901836.00	1854071.00	1808626.00	1807199.00	1848957.00	1756445.00	1708106.00	1711634.00	1840601.00	1769850.00	1912952.00	1804372.00	1881257.00	1755178.00	1656924.00	1788771.00	1930527.00	1846898.00	1931522.00
C6 H12 N3 O3 S	70243.00	789190.00	75845.00	194302.00	242782.00	56410.00	94979.00	80198.00	164900.00	74577.00	310367.00	111421.00	62252.00	139907.00	69186.00	64024.00	74550.00	77191.00	31270.00	66801.00	54026.00	102197.00	298967.00	536702.00	86370.00
(R)-Lactate Esi- 0.979	1458280.00	16100000.00	1845662.00	8169011.00	4601250.00	3671055.00	2316138.00	4572811.00	3945445.00	7647224.00	4480365.00	6961325.00	4158745.00	3418626.00	3737879.00	3836706.00	5466684.00	5308532.00	1719809.00	6368216.00	1588305.00	7695870.00	6879672.00	8344370.00	5484148.00
?-Glutamyl-?-aminobutyraldehyde Esi- 2.7149987	39115.00	1194630.00	48945.00	836860.00	104834.00	122017.00	58917.00	136040.00	57829.00	185642.00	60637.00	197432.00	31665.00	181521.00	51347.00	79970.00	46133.00	116284.00	80077.00	98888.00	358982.00	133711.00	773727.00	272017.00	85292.00
C9 H11 N O6 S	47599.00	313425.00	143755.00	473446.00	309240.00	60023.00	117321.00	173248.00	89723.00	271042.00	187517.00	403711.00	47975.00	482577.00	55964.00	220717.00	149290.00	183094.00	78149.00	214264.00	213545.00	337869.00	483229.00	776166.00	323898.00
Thiarubrine A	1.00	647312.00	1.00	638531.00	8158.00	1.00	352639.00	1.00	218415.00	1.00	314772.00	14491.00	1.00	75735.00	1.00	1.00	1.00	18437.00	1.00	70376.00	198722.00	39183.00	817557.00	72686.00	26188.00
3,7-Dimethyluric acid Esi- 0.875	453036.00	6384433.00	571899.00	3079758.00	960243.00	790055.00	750278.00	1570632.00	1005217.00	2387783.00	1107185.00	2919884.00	518788.00	3264981.00	844766.00	1415423.00	1067577.00	1822134.00	498562.00	2134908.00	845543.00	2888152.00	2295295.00	5804624.00	1946462.00
C3 H5 N O2	95765.00	797390.00	103192.00	412386.00	272064.00	85165.00	153232.00	92616.00	225838.00	156722.00	277433.00	153193.00	93942.00	182421.00	101500.00	78909.00	151253.00	104130.00	66219.00	133731.00	90669.00	167510.00	304120.00	318084.00	126342.00
Capryloylglycine	56971.00	164134.00	58294.00	235886.00	111416.00	72827.00	66622.00	152234.00	75753.00	261390.00	46029.00	332633.00	36880.00	442630.00	55885.00	211386.00	87696.00	379612.00	25968.00	292182.00	58148.00	405488.00	113615.00	755605.00	351617.00
C8 H8 O6 S Esi- 3.0960004	8993.00	384361.00	22225.00	251179.00	38991.00	16464.00	40117.00	78083.00	40337.00	260209.00	24741.00	357424.00	40371.00	424316.00	12618.00	91823.00	33936.00	249686.00	127560.00	258856.00	404381.00	339005.00	752880.00	744901.00	248540.00
3-Hydroxyphenylacetic acid Esi- 4.5220013	75557.00	685248.00	48175.00	759452.00	114586.00	65631.00	95098.00	146991.00	147485.00	208240.00	122177.00	304393.00	51882.00	374175.00	92238.00	151617.00	199331.00	167369.00	96138.00	155068.00	204796.00	260325.00	499426.00	533005.00	207256.00
C7 H3 N2	134506.00	811239.00	95393.00	785624.00	286871.00	134049.00	242115.00	183549.00	299050.00	304888.00	274535.00	347803.00	150203.00	362643.00	89662.00	123029.00	174556.00	273037.00	42859.00	268634.00	109488.00	387480.00	463384.00	623655.00	206468.00
C27 H37 N15 O8	26836.00	62558.00	141889.00	23289.00	58695.00	25156.00	45314.00	27911.00	77266.00	72942.00	22751.00	60130.00	19469.00	32796.00	16833.00	51367.00	83699.00	75866.00	62336.00	44275.00	77146.00	78997.00	107324.00	40643.00	65947.00
Androsterone sulfate	97556.00	412847.00	117754.00	719538.00	283521.00	100097.00	153676.00	139235.00	144179.00	167791.00	126608.00	146203.00	96740.00	126693.00	108139.00	73329.00	125111.00	127680.00	35996.00	93690.00	87332.00	126709.00	276820.00	206718.00	74875.00
Paeonilactone A	49536.00	593131.00	43485.00	753653.00	77765.00	67593.00	63873.00	72595.00	91731.00	99962.00	161028.00	90245.00	46345.00	127365.00	41365.00	54848.00	66647.00	64247.00	29501.00	52322.00	57929.00	83532.00	148433.00	211300.00	52903.00
C14 H14 N5 O5	55769.00	552456.00	76402.00	696321.00	135022.00	470588.00	180758.00	588913.00	304591.00	654580.00	350615.00	602095.00	190100.00	465738.00	235018.00	264136.00	304865.00	389746.00	190572.00	407994.00	300779.00	476427.00	390903.00	687178.00	395567.00
Glutamine	131942.00	341255.00	145684.00	446289.00	248323.00	144953.00	188159.00	181668.00	213029.00	200426.00	197755.00	188861.00	157033.00	172337.00	149363.00	135846.00	199939.00	204492.00	89297.00	188311.00	206384.00	225974.00	281164.00	193738.00	223396.00
C9 H9 N5 O6	53842.00	722083.00	48067.00	505396.00	126754.00	52362.00	105852.00	64656.00	213225.00	73654.00	218947.00	73211.00	45201.00	59000.00	42567.00	19446.00	65157.00	30346.00	34425.00	23145.00	81862.00	34261.00	325257.00	88746.00	20613.00
C7 H7 N5	82662.00	773289.00	110925.00	573022.00	258661.00	117244.00	172290.00	169237.00	202127.00	208351.00	275361.00	217763.00	105511.00	234640.00	99981.00	130442.00	191211.00	183311.00	84500.00	169234.00	298216.00	230864.00	529455.00	386721.00	173520.00
C19 H45 N20 O3	732967.00	584414.00	729217.00	596018.00	693539.00	687225.00	701866.00	643787.00	733833.00	615273.00	739457.00	620329.00	723574.00	621406.00	696253.00	652361.00	675928.00	617373.00	754417.00	644696.00	704031.00	610642.00	671967.00	594392.00	638777.00
C7 H8 O5 S	1.00	701368.00	7065.00	259906.00	35703.00	18835.00	20107.00	25533.00	27450.00	28459.00	17606.00	22781.00	10501.00	23768.00	11240.00	10924.00	18373.00	14962.00	1.00	21729.00	11335.00	37587.00	193669.00	114960.00	24362.00
Alloxydim	119977.00	155495.00	128368.00	132029.00	80171.00	126132.00	109625.00	153150.00	136995.00	100108.00	223171.00	157562.00	149504.00	169445.00	204033.00	132731.00	156266.00	213296.00	116205.00	243503.00	226726.00	223833.00	150971.00	197981.00	188192.00
C9 H13 N5 O2	326198.00	274101.00	334383.00	772943.00	540927.00	511257.00	243080.00	564100.00	422400.00	643058.00	384042.00	639298.00	540305.00	629334.00	538610.00	433269.00	621501.00	521509.00	349049.00	542624.00	382899.00	588441.00	259237.00	556307.00	506153.00
2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate	16710.00	707907.00	19155.00	29264.00	52268.00	6753.00	35845.00	29561.00	99278.00	9570.00	213272.00	30040.00	28027.00	37789.00	22577.00	8017.00	11503.00	9526.00	34470.00	1.00	16362.00	30511.00	112984.00	162968.00	43014.00
C17 H34 N9 O2	1.00	7955.00	31356.00	7184.00	1.00	1.00	35794.00	1.00	1.00	8865.00	9920.00	1.00	1.00	1.00	1.00	1.00	7337.00	7814.00	12360.00	1.00	1.00	9125.00	7734.00	11796.00	8122.00
3-Aminopropanesulphonic Acid	131780.00	429458.00	154380.00	733957.00	272715.00	142152.00	200562.00	160443.00	320869.00	246942.00	436780.00	208005.00	151732.00	243821.00	138687.00	57628.00	224487.00	80515.00	68283.00	87375.00	150916.00	100028.00	276741.00	138842.00	47700.00
Pyrimidodiazepine	364606.00	1208983.00	390793.00	1969379.00	594049.00	585415.00	539313.00	763302.00	708153.00	906341.00	818599.00	1115646.00	491701.00	1090006.00	529280.00	574212.00	692917.00	760283.00	299742.00	709551.00	592980.00	1091227.00	1201713.00	1591926.00	885641.00
2-Hydroxymethylclavam	27276.00	889035.00	31286.00	400664.00	58720.00	51489.00	41269.00	141422.00	57057.00	160426.00	65481.00	194215.00	32087.00	311112.00	38236.00	144497.00	139158.00	245704.00	45839.00	231937.00	139000.00	338881.00	479731.00	780762.00	241626.00
C5 H5 N O4 S	109549.00	626375.00	299024.00	381196.00	905504.00	101511.00	357410.00	139747.00	300385.00	201754.00	179985.00	186103.00	222237.00	165029.00	331748.00	82824.00	258626.00	120955.00	64779.00	133054.00	128753.00	210121.00	307495.00	400181.00	137522.00
C22 H31 N O9	42310.00	345435.00	58502.00	593090.00	101620.00	65117.00	65696.00	84697.00	73817.00	88015.00	75111.00	94807.00	26177.00	82492.00	25618.00	36184.00	30862.00	32715.00	19363.00	23046.00	42720.00	31994.00	162708.00	62285.00	16247.00
D-?-Hydroxyglutaric acid	292189.00	362367.00	371230.00	311614.00	470019.00	274925.00	421960.00	398201.00	636747.00	552733.00	145155.00	652213.00	153005.00	763961.00	175156.00	528501.00	217619.00	522802.00	93924.00	610109.00	360945.00	649618.00	369709.00	807843.00	665697.00
Gentisic acid Esi- 3.7949986	17167.00	714415.00	26198.00	399570.00	84080.00	18773.00	78698.00	99221.00	118961.00	121045.00	154619.00	112147.00	38965.00	81707.00	33670.00	18158.00	69503.00	41179.00	23958.00	27356.00	61296.00	40176.00	383304.00	108715.00	34801.00
C21 H25 N8 O4	36681.00	337482.00	54043.00	583316.00	93839.00	62087.00	63248.00	85664.00	71133.00	87519.00	67959.00	89403.00	22859.00	79911.00	25083.00	37194.00	30736.00	33583.00	18155.00	21862.00	42164.00	30009.00	163657.00	57849.00	18075.00
Tetrahydroaldosterone-3-glucuronide	76970.00	404312.00	91445.00	727159.00	199749.00	78296.00	120821.00	154235.00	117335.00	185022.00	106894.00	156439.00	72375.00	160955.00	78874.00	114717.00	118624.00	209440.00	45815.00	156917.00	77968.00	230489.00	196800.00	346394.00	143188.00
C32 H44 O2 Esi- 13.821006	905850.00	898084.00	881331.00	890323.00	918395.00	883471.00	918252.00	926590.00	819685.00	827905.00	867506.00	843772.00	882016.00	849261.00	871188.00	913905.00	898991.00	862265.00	838585.00	848258.00	856706.00	820552.00	794795.00	767478.00	912406.00
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine	341138.00	322818.00	311189.00	568903.00	508437.00	270087.00	260598.00	321039.00	547378.00	407388.00	791302.00	322351.00	413672.00	446448.00	375928.00	238377.00	423516.00	311056.00	225458.00	276715.00	299019.00	330325.00	339347.00	354836.00	286478.00
HT-2 Toxin	115777.00	338275.00	108017.00	551549.00	193182.00	113348.00	106767.00	135571.00	74500.00	131755.00	151394.00	102312.00	84224.00	221982.00	117613.00	205840.00	88860.00	214544.00	53257.00	195231.00	60382.00	256260.00	94633.00	259230.00	251138.00
C12 H20 O2 S	54683.00	631431.00	61200.00	613862.00	124761.00	84460.00	99977.00	117437.00	136150.00	151841.00	216834.00	197563.00	58425.00	215522.00	56685.00	93680.00	78578.00	139501.00	42741.00	122178.00	95206.00	194114.00	255240.00	415149.00	150633.00
3,4-Dihydroxymandelonitrile	38868.00	676356.00	51762.00	546368.00	84339.00	48766.00	82918.00	83310.00	108165.00	127537.00	90770.00	152857.00	54707.00	162863.00	63154.00	78730.00	83384.00	89831.00	42233.00	82843.00	91638.00	109773.00	206896.00	204952.00	93315.00
C24 H26 O10	53920.00	480753.00	47341.00	550472.00	85507.00	51452.00	59248.00	65967.00	80285.00	66937.00	83272.00	61404.00	56638.00	55971.00	62761.00	25423.00	67466.00	31033.00	35936.00	21326.00	88029.00	31190.00	298010.00	63810.00	29290.00
C8 H2 N	439425.00	1099057.00	260893.00	1066412.00	900795.00	270924.00	441536.00	320778.00	604608.00	642051.00	418373.00	451386.00	361386.00	630268.00	232810.00	254834.00	344488.00	690180.00	138899.00	385294.00	218037.00	568750.00	525903.00	986685.00	358894.00
2,3-dihydroxy-3-methylbutyric acid	21287.00	430954.00	25524.00	424698.00	66533.00	80446.00	100762.00	167645.00	349597.00	306254.00	112951.00	379152.00	46755.00	433935.00	105137.00	132474.00	92005.00	233732.00	22970.00	228857.00	74182.00	357177.00	220968.00	1026337.00	162279.00
C17 H24 N3 O9	1.00	197800.00	1.00	261762.00	1.00	132445.00	1.00	218110.00	1.00	334379.00	1.00	307783.00	195615.00	373100.00	135034.00	150744.00	44134.00	249269.00	71067.00	232131.00	172921.00	325157.00	560240.00	728909.00	218907.00
C24 H12 N O4	98603.00	532283.00	76624.00	869957.00	115285.00	58932.00	76498.00	74783.00	115806.00	81793.00	105072.00	92362.00	79929.00	81476.00	94935.00	49724.00	93997.00	50755.00	30530.00	31694.00	127718.00	43671.00	422095.00	83364.00	60793.00
Pantothenic Acid	48078.00	326624.00	57289.00	619798.00	132204.00	68742.00	79538.00	97426.00	81450.00	137038.00	78932.00	124254.00	32452.00	109469.00	49886.00	58644.00	73431.00	108290.00	32225.00	88984.00	74997.00	135925.00	230209.00	264803.00	70280.00
C8 H9 N O6 S	172483.00	259843.00	129190.00	205993.00	155287.00	71484.00	97443.00	147806.00	93168.00	213773.00	53146.00	273898.00	46546.00	301561.00	44089.00	117579.00	161932.00	159452.00	37312.00	172452.00	58389.00	238375.00	166674.00	606211.00	215851.00
C5 H11 N6 O	390863.00	456385.00	440082.00	470723.00	432651.00	440346.00	428512.00	443649.00	482762.00	420647.00	446481.00	449876.00	448226.00	459390.00	448499.00	440211.00	414664.00	438898.00	399351.00	438955.00	421554.00	441583.00	402020.00	453394.00	474499.00
D-Ribulose Esi- 0.9889999	782070.00	10200000.00	961518.00	4124782.00	2259034.00	563820.00	1187928.00	953051.00	2101615.00	1344217.00	2236297.00	1461844.00	630088.00	2071974.00	648469.00	677114.00	1015352.00	1017546.00	392884.00	1062525.00	1032803.00	1608766.00	3911576.00	5020322.00	1097528.00
?-D-Glucose Esi- 0.9389996 :1	529854.00	5644800.00	747098.00	5916795.00	2651750.00	1121818.00	1871888.00	1702909.00	2627229.00	2522321.00	2452425.00	2569433.00	921872.00	2568067.00	1000452.00	1503152.00	1479913.00	1948445.00	571850.00	2293191.00	1170668.00	2859296.00	4912184.00	5845572.00	1539477.00
C10 H12 O6 S	59713.00	611185.00	48774.00	354696.00	57306.00	13964.00	19031.00	33042.00	19643.00	54631.00	15808.00	83088.00	11993.00	86128.00	58228.00	38831.00	46292.00	30016.00	13926.00	32626.00	51530.00	61685.00	563083.00	146633.00	44553.00
C15 H12 O7 S	122419.00	335240.00	209999.00	346039.00	556875.00	34914.00	374218.00	30241.00	225575.00	21760.00	121946.00	21568.00	75772.00	8363.00	69483.00	1.00	141031.00	1.00	78487.00	1.00	242507.00	1.00	534838.00	1.00	1.00
C8 H9 O7	68847.00	305516.00	62461.00	459717.00	96270.00	86091.00	63603.00	184951.00	76302.00	260828.00	94445.00	327143.00	54810.00	368949.00	81126.00	154469.00	186473.00	151894.00	74909.00	176282.00	133981.00	299550.00	418421.00	576793.00	241743.00
Salicylic acid	37975.00	256689.00	50424.00	633153.00	58827.00	43774.00	33178.00	94031.00	41871.00	145166.00	24914.00	123694.00	63626.00	128262.00	60098.00	78305.00	99651.00	76714.00	27248.00	78162.00	74499.00	115518.00	109265.00	204209.00	79261.00
Methyl oxalate	168570.00	1086598.00	242991.00	773231.00	392922.00	256196.00	533613.00	284484.00	339132.00	393654.00	522907.00	415214.00	192475.00	428412.00	214554.00	195421.00	259415.00	290587.00	382514.00	526092.00	613910.00	492245.00	677147.00	646907.00	307418.00
C11 H18 N2 O4 Esi- 4.5220013	94411.00	493985.00	73898.00	585686.00	108918.00	40756.00	65630.00	54953.00	89736.00	59923.00	209566.00	59302.00	47926.00	69381.00	44957.00	42397.00	46834.00	50807.00	18534.00	37511.00	32729.00	67266.00	125199.00	118319.00	52885.00
C6 H8 O6 S	398946.00	598643.00	168767.00	200155.00	117424.00	27743.00	170991.00	88060.00	200667.00	186865.00	81774.00	248085.00	41467.00	268440.00	41253.00	64091.00	108732.00	127902.00	121081.00	187608.00	198039.00	220927.00	387393.00	439716.00	171894.00
C9 H16 N2 O3	78162.00	520695.00	83848.00	581237.00	190097.00	86431.00	105286.00	121366.00	155659.00	137958.00	196559.00	136599.00	77914.00	132664.00	90228.00	49569.00	117930.00	89243.00	38630.00	77506.00	83611.00	111721.00	234762.00	243042.00	77068.00
(E)-Ajoene	31761.00	378192.00	24688.00	401775.00	68322.00	22870.00	50166.00	59311.00	129321.00	123581.00	56858.00	183909.00	22428.00	231090.00	35065.00	69447.00	76131.00	90458.00	22864.00	98125.00	61865.00	189817.00	308017.00	576926.00	98532.00
Thiopurine Esi- 0.983	350529.00	4735964.00	397515.00	2263366.00	1400618.00	282387.00	993258.00	415088.00	1572010.00	593625.00	1748821.00	639142.00	350057.00	866951.00	339982.00	227304.00	523523.00	343005.00	222358.00	360373.00	484761.00	509625.00	2095511.00	1422130.00	296797.00
C12 H8 N3 O7 S2	7042.00	508429.00	8621.00	427818.00	33941.00	12976.00	25305.00	16824.00	84173.00	23220.00	111433.00	28019.00	11815.00	33578.00	11357.00	11048.00	10440.00	26609.00	1.00	17658.00	14634.00	29291.00	139616.00	79192.00	14071.00
2-Keto-glutaramic acid	48746.00	619326.00	52499.00	318369.00	128296.00	47029.00	86980.00	79252.00	127474.00	116846.00	143812.00	130891.00	50522.00	177472.00	51510.00	57647.00	85416.00	93792.00	33175.00	101156.00	82785.00	145815.00	255300.00	395050.00	101195.00
C11 H13 N8 O7	30997.00	526329.00	35314.00	351497.00	87033.00	20573.00	69894.00	32764.00	94104.00	43040.00	111257.00	59715.00	12821.00	54631.00	17349.00	16518.00	36946.00	18573.00	16759.00	24158.00	57811.00	30035.00	237278.00	46836.00	12152.00
Phenol	1.00	1.00	1.00	40491.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	598845.00	1.00	80273.00	1.00	58604.00	1.00	30809.00	17794.00	31583.00	1.00	53823.00	102249.00
C11 H20 N2 O4	14727.00	541276.00	29995.00	457142.00	50856.00	32504.00	32903.00	58163.00	62888.00	67719.00	164407.00	66625.00	23644.00	74629.00	39132.00	30923.00	46162.00	50715.00	16522.00	43293.00	34311.00	81856.00	114667.00	115542.00	37424.00
Iridotrial glucoside	1.00	222725.00	1.00	156421.00	1.00	89551.00	1.00	133444.00	1.00	238804.00	1.00	231617.00	141766.00	269214.00	64811.00	119752.00	38227.00	179360.00	31735.00	170971.00	132638.00	245374.00	452529.00	538830.00	160113.00
C23 H16 N2 O3	1.00	516451.00	9198.00	35511.00	16232.00	10228.00	28956.00	22966.00	44598.00	26001.00	28159.00	31147.00	1.00	29899.00	1.00	13401.00	12231.00	20074.00	1.00	21571.00	9278.00	35063.00	62106.00	78745.00	25393.00
Clitidine Esi- 2.681	191524.00	556095.00	196334.00	269909.00	313759.00	184560.00	220246.00	296229.00	1.00	284308.00	299874.00	290186.00	121976.00	371832.00	1.00	234700.00	276217.00	417328.00	142291.00	318327.00	256178.00	436864.00	514494.00	661577.00	363414.00
C4 H2 O4 Esi- 0.8530002 :3	1861600.00	1225485.00	4223177.00	3486270.00	2828015.00	6114749.00	2600742.00	5987255.00	2632555.00	4149455.00	1567841.00	3281982.00	2272511.00	2354302.00	3637036.00	9682051.00	3756213.00	2482446.00	2452737.00	4094732.00	2307029.00	3390733.00	2091001.00	2679766.00	3572500.00
C18 H18 O22	1.00	1.00	1.00	57646.00	1.00	7889.00	1.00	37058.00	1.00	84864.00	1.00	86127.00	1.00	114042.00	1.00	14303.00	1.00	43708.00	1.00	30958.00	1.00	79026.00	1.00	505014.00	46222.00
11-Oxo-androsterone glucuronide	67305.00	267498.00	61235.00	582453.00	113340.00	67193.00	58515.00	90885.00	44762.00	95397.00	76164.00	67810.00	55495.00	122970.00	60600.00	103874.00	65413.00	114192.00	27403.00	87947.00	46255.00	139791.00	83232.00	163196.00	112919.00
6-Hydroxy-3-succinoylpyridine Esi- 5.216999	1.00	558251.00	19794.00	177486.00	56355.00	17779.00	61988.00	29222.00	66394.00	41026.00	42584.00	46706.00	21005.00	58647.00	24446.00	23679.00	41387.00	30341.00	53370.00	29565.00	181281.00	37921.00	574099.00	101504.00	35011.00
C18 H17 N5 O2 S	58671.00	516679.00	68623.00	374398.00	161452.00	57863.00	93994.00	85467.00	116194.00	63064.00	116834.00	109636.00	17334.00	64003.00	22473.00	36659.00	89228.00	26907.00	35193.00	42959.00	139666.00	34924.00	445601.00	60312.00	14446.00
m-Cresol	42054.00	564000.00	57974.00	519883.00	156030.00	67133.00	92696.00	79460.00	145767.00	93582.00	150148.00	79756.00	93224.00	70617.00	117590.00	36337.00	180891.00	51304.00	56399.00	29649.00	123336.00	45528.00	339738.00	101588.00	45632.00
C32 H44 O2 Esi- 13.821006 :4	930320.00	924453.00	943354.00	917294.00	914503.00	906336.00	883629.00	956398.00	868320.00	852175.00	893139.00	880736.00	908094.00	882936.00	900523.00	978288.00	930157.00	868238.00	864486.00	858151.00	882710.00	845807.00	821010.00	791658.00	940369.00
polypodine B	51554.00	405467.00	55486.00	577447.00	110597.00	63188.00	75056.00	95373.00	97186.00	108754.00	117490.00	117703.00	45795.00	139806.00	47024.00	55503.00	60773.00	75165.00	26696.00	59668.00	54896.00	92968.00	197753.00	186712.00	73583.00
C16 H20 O10	1.00	301273.00	1.00	510230.00	1.00	40644.00	13337.00	60847.00	1.00	54715.00	10710.00	66835.00	1.00	73647.00	17230.00	26631.00	59495.00	26922.00	18673.00	46486.00	33959.00	81650.00	282472.00	155104.00	70646.00
1,3,7-Trimethyluric acid	185482.00	383559.00	87956.00	573350.00	192995.00	90560.00	164400.00	147514.00	201419.00	234750.00	207396.00	263914.00	74218.00	307954.00	87793.00	117952.00	146164.00	178756.00	46766.00	217891.00	120568.00	284541.00	337190.00	444724.00	180213.00
L-Tryptophan	40491.00	259234.00	39200.00	293916.00	89485.00	45194.00	70958.00	60970.00	92555.00	91576.00	79631.00	97087.00	43295.00	129516.00	49704.00	53828.00	72417.00	87413.00	22824.00	73282.00	54262.00	106401.00	146414.00	216941.00	88304.00
C9 H12 N4 O4	81603.00	275226.00	99846.00	297095.00	240476.00	94495.00	136408.00	138918.00	191915.00	183070.00	165395.00	206138.00	96247.00	230584.00	136116.00	125205.00	188685.00	205496.00	72219.00	193273.00	137599.00	282005.00	241778.00	537783.00	219870.00
C8 H8 O6 S Esi- 4.1279993	62564.00	925382.00	59310.00	822865.00	87809.00	31253.00	74181.00	63532.00	104538.00	104071.00	122449.00	155316.00	49553.00	175212.00	49619.00	49566.00	66446.00	52946.00	45100.00	52109.00	101276.00	106049.00	340097.00	330407.00	67224.00
(R)-Lactate Esi- 0.90500015	3710088.00	18500000.00	5293611.00	11600000.00	11000000.00	2247295.00	3070929.00	2273661.00	4764607.00	4545638.00	6764877.00	3463782.00	2791384.00	6036407.00	2286855.00	3244756.00	3260192.00	2968027.00	862899.00	3697906.00	2116562.00	3845754.00	8265653.00	9099703.00	2825225.00
edetate	31165.00	154656.00	36214.00	159718.00	57676.00	36909.00	45377.00	46435.00	52818.00	46936.00	60812.00	55699.00	30426.00	55167.00	47411.00	36860.00	42689.00	45709.00	33839.00	41105.00	43759.00	52692.00	95304.00	97313.00	41622.00
C23 H12 N4 O15	1.00	1.00	1.00	53557.00	1.00	7429.00	1.00	35931.00	1.00	81962.00	1.00	82728.00	1.00	111241.00	1.00	13703.00	1.00	42921.00	1.00	30818.00	1.00	73588.00	1.00	478924.00	45234.00
L-Valine	12117.00	95389.00	15156.00	86954.00	32498.00	13978.00	22635.00	22195.00	29885.00	27441.00	26713.00	27362.00	18024.00	28783.00	20660.00	13608.00	32524.00	17856.00	12686.00	20568.00	19792.00	25379.00	54518.00	49854.00	18944.00
C23 H15 N2 S	1.00	452872.00	18503.00	327811.00	63546.00	1.00	102057.00	14411.00	143094.00	48585.00	175585.00	75890.00	1.00	102638.00	1.00	1.00	36286.00	36719.00	28472.00	38893.00	47740.00	72661.00	178264.00	216036.00	74674.00
11-beta-hydroxyandrosterone-3-glucuronide	74351.00	315872.00	69284.00	539176.00	126278.00	68966.00	69162.00	91346.00	72956.00	100801.00	92885.00	92084.00	60369.00	130153.00	62029.00	97127.00	70492.00	118732.00	28480.00	86801.00	55822.00	129233.00	140039.00	182017.00	114980.00
C8 H7 N O5 S Esi- 3.403	27113.00	442103.00	41467.00	507032.00	92512.00	40462.00	83494.00	69976.00	129838.00	110373.00	136213.00	174828.00	30124.00	174205.00	33628.00	66521.00	40369.00	110228.00	47189.00	70466.00	105831.00	94632.00	279251.00	194949.00	98434.00
C10 H7 N5 O2 S	60539.00	494440.00	62015.00	434718.00	144237.00	84929.00	113230.00	125342.00	145284.00	168852.00	176558.00	185365.00	55343.00	195971.00	54841.00	84868.00	78800.00	124892.00	43128.00	128134.00	82549.00	186538.00	244332.00	387899.00	126835.00
C15 H6 N O3	44018.00	536912.00	50933.00	317084.00	191830.00	26915.00	135364.00	40195.00	194380.00	59131.00	92234.00	74618.00	28518.00	78679.00	35471.00	35477.00	53919.00	37252.00	33395.00	30191.00	88232.00	55718.00	432052.00	166573.00	45641.00
C7 H8 O5 S Esi- 3.3769994	31248.00	369122.00	37055.00	130555.00	105952.00	14404.00	88977.00	26233.00	110599.00	28526.00	75584.00	49656.00	1.00	62610.00	20792.00	25454.00	35260.00	27990.00	50140.00	27550.00	153985.00	39872.00	562810.00	79448.00	41260.00
C16 H23 N O7 S Esi- 5.2899985	63692.00	250658.00	86365.00	505558.00	103257.00	53758.00	86681.00	84819.00	105243.00	82990.00	89690.00	121851.00	29410.00	100546.00	39994.00	53221.00	41170.00	41039.00	19263.00	36828.00	57690.00	55385.00	169283.00	76848.00	33766.00
C20 H36 N13 O2	375960.00	352861.00	370944.00	375642.00	382293.00	379844.00	396074.00	371823.00	364767.00	390179.00	393959.00	398057.00	383659.00	380367.00	392916.00	404455.00	356933.00	390604.00	375782.00	378772.00	370199.00	386154.00	344026.00	468733.00	402354.00
C22 H40 N7 O3	140880.00	169277.00	151188.00	117486.00	92969.00	81898.00	121999.00	121695.00	90106.00	94773.00	123723.00	121267.00	126053.00	84599.00	120622.00	120069.00	77376.00	118289.00	141747.00	109375.00	129222.00	79798.00	86741.00	88620.00	129590.00
C9 H2 N2 O5 S	347732.00	68272.00	212145.00	346772.00	278965.00	547969.00	263381.00	491801.00	252004.00	476738.00	136816.00	395244.00	495043.00	297534.00	434406.00	446378.00	385420.00	491134.00	305958.00	405523.00	338725.00	403766.00	215633.00	255674.00	318002.00
C9 H5 N4 O5 S	61591.00	480339.00	81885.00	391165.00	183232.00	138859.00	158832.00	216333.00	244603.00	277487.00	238339.00	319479.00	125445.00	325455.00	154152.00	220748.00	208280.00	286370.00	122209.00	216125.00	280168.00	288380.00	454318.00	415987.00	282100.00
Acetic acid	1240937.00	3744838.00	1552378.00	4318820.00	3403343.00	1179444.00	2397753.00	1534958.00	2292619.00	2026193.00	2484592.00	1823948.00	1183387.00	2230690.00	998368.00	1264034.00	1241603.00	1505707.00	642018.00	1671154.00	1229208.00	2628854.00	3425909.00	3810288.00	1512594.00
Loganate	1.00	218475.00	1.00	88803.00	1.00	42382.00	1.00	96880.00	1.00	159078.00	1.00	181583.00	135446.00	206801.00	93778.00	94723.00	65597.00	144177.00	20678.00	143554.00	79753.00	205448.00	297397.00	459612.00	149197.00
C8 H10 O6	21474.00	671853.00	26558.00	560024.00	120802.00	44241.00	61596.00	91306.00	109556.00	163178.00	141007.00	180885.00	54295.00	275121.00	47440.00	72983.00	90873.00	158467.00	17000.00	130698.00	81316.00	209169.00	301883.00	516731.00	160511.00
Pyrimidodiazepine Esi- 0.93799984	362364.00	1202690.00	389208.00	1965570.00	601865.00	585532.00	532789.00	760258.00	702476.00	933135.00	813047.00	1110711.00	490147.00	1088240.00	525652.00	571259.00	682205.00	781965.00	297404.00	705949.00	597380.00	1080251.00	1195599.00	1720143.00	899594.00
D-Phenylalanine	44335.00	293454.00	46183.00	310470.00	119575.00	58962.00	86226.00	76704.00	99284.00	110495.00	83105.00	117575.00	57907.00	151301.00	61299.00	64631.00	104916.00	101438.00	31405.00	87022.00	69231.00	112398.00	169117.00	245544.00	94157.00
C8 H3 N5 O S	16787.00	334155.00	43134.00	191185.00	86610.00	21378.00	55734.00	37688.00	43296.00	66236.00	66756.00	106140.00	32690.00	132845.00	40355.00	62810.00	228030.00	54518.00	158306.00	51753.00	197661.00	82832.00	487887.00	196353.00	97732.00
C4 H6 N3 O2 S	64961.00	32272.00	48064.00	76311.00	51384.00	70598.00	75841.00	124958.00	61993.00	41761.00	44914.00	43970.00	182784.00	29050.00	132207.00	65737.00	39858.00	72450.00	504264.00	32235.00	83242.00	35140.00	34733.00	50298.00	113517.00
C19 H38 N13 O2 S	56338.00	481964.00	70284.00	494362.00	157662.00	67806.00	95022.00	105707.00	131398.00	134248.00	143493.00	143116.00	48991.00	156468.00	61152.00	65323.00	86346.00	105015.00	30208.00	85205.00	72164.00	128572.00	243445.00	262322.00	90119.00
Laserpitin	51452.00	206745.00	53510.00	395104.00	120746.00	57352.00	62987.00	82235.00	70361.00	95514.00	69492.00	84337.00	52100.00	90666.00	50561.00	52173.00	61120.00	78384.00	18180.00	61332.00	46601.00	84015.00	106310.00	151958.00	58407.00
4-Methylumbelliferyl sulfate	35918.00	447198.00	30717.00	495710.00	53446.00	182056.00	57213.00	227604.00	109456.00	284403.00	199583.00	285725.00	148134.00	254828.00	161186.00	164931.00	179139.00	207296.00	94324.00	185771.00	148245.00	229819.00	278256.00	339256.00	203161.00
C10 H6 N4 O7	40100.00	222292.00	85709.00	177402.00	451200.00	14046.00	261888.00	18409.00	281748.00	20445.00	157353.00	25502.00	41593.00	23092.00	35746.00	13299.00	35696.00	13336.00	16489.00	8279.00	42910.00	15433.00	139314.00	35371.00	13073.00
N2-Succinyl-L-ornithine	1.00	217710.00	1.00	55267.00	1.00	9488.00	1.00	11123.00	1.00	9723.00	1.00	9493.00	1.00	9148.00	1.00	1.00	1.00	1.00	38235.00	1.00	307802.00	8130.00	456920.00	14139.00	1.00
C15 H2 N2 S2	17833.00	1.00	1.00	6279.00	1.00	14676.00	1.00	1.00	1.00	1.00	27226.00	6095.00	56098.00	24310.00	1.00	13032.00	1.00	1.00	1.00	1.00	1.00	1.00	40773.00	1.00	27894.00
L-beta-aspartyl-L-phenylalanine	1.00	19823.00	1.00	27940.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	415972.00	1.00	49515.00	1.00	33814.00	1.00	17667.00	1.00	20310.00	1.00	46095.00	61547.00
C11 H10 N4 O10	98662.00	138869.00	110009.00	418129.00	256061.00	122741.00	134020.00	151029.00	138065.00	148247.00	96923.00	180384.00	119037.00	187841.00	125609.00	102025.00	155125.00	169475.00	29187.00	120886.00	122868.00	161672.00	45933.00	225596.00	128236.00
C7 H4 N6 O2	48497.00	339458.00	52695.00	464962.00	113780.00	70809.00	94573.00	104192.00	94419.00	187813.00	127459.00	257354.00	45013.00	260638.00	53024.00	119230.00	75791.00	109760.00	42680.00	94803.00	78931.00	193046.00	264146.00	435638.00	151177.00
C8 H5 N O3	79106.00	248154.00	93564.00	344633.00	201599.00	270612.00	81937.00	344508.00	165093.00	443330.00	102926.00	315209.00	143009.00	207706.00	195195.00	399588.00	244273.00	451286.00	79210.00	162389.00	203706.00	157521.00	87225.00	219351.00	95065.00
C6 H8 N O4	68702.00	317598.00	95076.00	315481.00	216739.00	106410.00	159414.00	177527.00	263897.00	219563.00	119014.00	289399.00	80943.00	372056.00	107593.00	120694.00	220713.00	217994.00	78668.00	191857.00	156925.00	261983.00	357897.00	610113.00	236055.00
Cortolone-3-glucuronide	49879.00	267658.00	60829.00	455746.00	136663.00	64742.00	75594.00	92965.00	78334.00	106978.00	74103.00	92569.00	46233.00	99693.00	56521.00	76220.00	76005.00	140411.00	27793.00	106323.00	52555.00	145893.00	133913.00	224294.00	91160.00
C9 H10 O4 S	37329.00	386730.00	55148.00	423669.00	121867.00	53835.00	70669.00	80313.00	99018.00	93448.00	121657.00	94776.00	53280.00	90566.00	63533.00	35870.00	82368.00	55420.00	25016.00	46141.00	70818.00	67363.00	205689.00	122624.00	35973.00
L-2-Aminoadipate 6-semialdehyde	67338.00	1111737.00	125303.00	917753.00	306987.00	87537.00	173956.00	224123.00	268720.00	305787.00	300705.00	324363.00	123334.00	294326.00	135046.00	153901.00	193723.00	168606.00	61530.00	213115.00	149793.00	328913.00	397741.00	552510.00	182052.00
C3 H3 N O3	40945.00	212934.00	34783.00	319088.00	62259.00	47453.00	33237.00	108669.00	46173.00	152462.00	56839.00	198512.00	32215.00	238480.00	44881.00	90622.00	115010.00	92772.00	44841.00	104635.00	82319.00	185597.00	285294.00	421808.00	143866.00
prednisolone	75518.00	140885.00	83492.00	371583.00	119618.00	82529.00	65230.00	123103.00	33232.00	109816.00	47386.00	58622.00	66448.00	167292.00	94619.00	183676.00	84557.00	154115.00	41821.00	144714.00	48432.00	159283.00	56543.00	107021.00	213793.00
C8 H7 N O4 S Esi- 5.190001	33611.00	415528.00	38469.00	369064.00	86762.00	66927.00	65876.00	101916.00	99257.00	138338.00	121653.00	156378.00	56490.00	171101.00	62669.00	81425.00	82066.00	109951.00	42559.00	80041.00	117787.00	115479.00	338923.00	221971.00	103190.00
Alizarin 2-methyl ether	21306.00	400468.00	26326.00	108431.00	25245.00	1.00	9797.00	1.00	7613.00	1.00	135276.00	1.00	43566.00	1.00	17649.00	1.00	21855.00	1.00	8404.00	1.00	18707.00	1.00	88939.00	1.00	1.00
C5 H4 O4	127179.00	1622963.00	136845.00	872302.00	222143.00	147126.00	891094.00	203659.00	506588.00	229270.00	973270.00	244692.00	186467.00	344653.00	177329.00	193737.00	186874.00	224285.00	184959.00	281855.00	627411.00	249506.00	1975644.00	358158.00	250583.00
C20 H26 N3 O6 S	33387.00	150199.00	67135.00	362446.00	154998.00	95232.00	85004.00	124909.00	49885.00	148663.00	36831.00	106723.00	59132.00	82292.00	80263.00	55650.00	82244.00	103952.00	19353.00	72680.00	34661.00	84017.00	127575.00	92670.00	42474.00
C22 H18 N3 O11	1.00	89566.00	1.00	32680.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	20390.00	1.00	363723.00	12139.00	1.00
N-Feruloylglycine	15212.00	230327.00	28173.00	265718.00	82771.00	19334.00	85790.00	72160.00	47359.00	77539.00	59354.00	114360.00	27614.00	135899.00	40869.00	41607.00	106500.00	47221.00	52912.00	91435.00	74311.00	154834.00	423868.00	306932.00	137923.00
C32 H45 N O5	572440.00	430686.00	540036.00	432136.00	447396.00	594693.00	451845.00	556217.00	576726.00	581609.00	527660.00	427173.00	489493.00	421460.00	489144.00	430659.00	534029.00	537988.00	433488.00	410002.00	399078.00	437851.00	551904.00	423164.00	493448.00
Pancratistatin	1.00	613649.00	22573.00	228474.00	53479.00	1.00	35213.00	56262.00	52412.00	52191.00	67077.00	64681.00	16483.00	97653.00	8311.00	20381.00	29394.00	113916.00	36761.00	55498.00	48566.00	83953.00	160957.00	129021.00	100933.00
C16 H26 O3 S	361373.00	333816.00	362353.00	352707.00	364088.00	336555.00	339014.00	343103.00	335372.00	344445.00	346029.00	348084.00	356199.00	334039.00	353035.00	333016.00	357142.00	379241.00	354414.00	363323.00	367207.00	407500.00	356980.00	272085.00	351482.00
C6 H5 N6 O	85737.00	637160.00	94400.00	152985.00	143671.00	110298.00	125583.00	132188.00	87076.00	145904.00	78457.00	123268.00	115261.00	153372.00	96589.00	91224.00	161828.00	148070.00	74318.00	139083.00	102019.00	126279.00	609766.00	834424.00	145730.00
C13 H11 N S	108482.00	517863.00	109379.00	697012.00	177912.00	180881.00	158766.00	260516.00	194262.00	390923.00	202373.00	446069.00	129723.00	542306.00	166070.00	257076.00	286418.00	341529.00	94158.00	346674.00	189246.00	429102.00	421370.00	763754.00	359204.00
C8 H8 O6 S Esi- 4.1279993 :5	62564.00	930892.00	59310.00	829027.00	88460.00	31253.00	74817.00	63808.00	104538.00	104071.00	122773.00	157008.00	49553.00	176844.00	49895.00	49279.00	66852.00	52946.00	45680.00	52134.00	102677.00	105831.00	347808.00	332073.00	68095.00
C16 H14 N7 O5	1.00	367859.00	1.00	125431.00	11655.00	1.00	14449.00	1.00	9151.00	1.00	34224.00	1.00	9489.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	15518.00	1.00	296991.00	1.00	1.00
Crotanecine	7368.00	408207.00	27544.00	255865.00	37938.00	17446.00	26016.00	50239.00	56661.00	52994.00	103980.00	52475.00	9002.00	61738.00	28149.00	24415.00	25916.00	47694.00	9272.00	36837.00	21739.00	94765.00	77358.00	108252.00	31680.00
C7 H8 O6 S	164370.00	2290725.00	220673.00	894732.00	970487.00	68081.00	683920.00	77385.00	708253.00	115751.00	411074.00	162042.00	76036.00	241129.00	90315.00	97465.00	235873.00	111724.00	232147.00	70430.00	545200.00	139300.00	1880389.00	541997.00	139109.00
Chondroitin Esi- 7.5489974	26086.00	315308.00	36681.00	248367.00	102043.00	43895.00	91116.00	54227.00	104426.00	76810.00	129684.00	91606.00	28812.00	116373.00	50185.00	35443.00	65902.00	88341.00	29118.00	84295.00	73950.00	128865.00	338615.00	283064.00	73154.00
2-Hydroxyphenylacetic acid Esi- 5.1750016	47278.00	325648.00	44380.00	390875.00	128190.00	45814.00	80860.00	61906.00	93648.00	86860.00	70269.00	90908.00	45441.00	106941.00	45416.00	47629.00	74969.00	73375.00	33454.00	63410.00	77488.00	95821.00	204867.00	205704.00	67692.00
C10 H14 O8	17757.00	410549.00	21151.00	498066.00	119983.00	39304.00	57299.00	80217.00	108853.00	149808.00	139848.00	163429.00	50689.00	263878.00	43488.00	63179.00	83907.00	146386.00	15558.00	120878.00	77446.00	196062.00	294257.00	506488.00	148330.00
Hydroxyacetone	27867.00	225707.00	1.00	500723.00	128557.00	110639.00	1.00	101589.00	271355.00	304395.00	182932.00	179504.00	30283.00	228391.00	160092.00	307153.00	132846.00	160869.00	1.00	238058.00	84571.00	1.00	181472.00	540466.00	167106.00
Rhododendrin	1.00	89031.00	1.00	48720.00	19332.00	60237.00	52071.00	109356.00	70108.00	189138.00	21741.00	209900.00	45482.00	228101.00	46648.00	72992.00	125827.00	129892.00	27951.00	130911.00	43999.00	154190.00	116612.00	411063.00	119248.00
2,3,6-Trihydroxypyridine	28153.00	450481.00	39328.00	267724.00	98300.00	34009.00	55966.00	55239.00	90957.00	92612.00	112951.00	92094.00	34146.00	126911.00	38089.00	40707.00	56610.00	67692.00	24925.00	71205.00	54555.00	104007.00	190128.00	282285.00	65905.00
C3 H6 N3 O S	60324.00	115198.00	65008.00	141418.00	93093.00	74467.00	93670.00	134836.00	111237.00	155995.00	119041.00	179381.00	68813.00	182162.00	80350.00	105875.00	90063.00	128546.00	89845.00	132670.00	81644.00	168943.00	118648.00	233878.00	125098.00
Fisetin 8-C-glucoside	1.00	97409.00	1.00	13614.00	13076.00	1.00	1.00	1.00	1.00	1.00	1.00	17256.00	1.00	15682.00	1.00	1.00	1.00	1.00	9167.00	11996.00	41303.00	19917.00	331319.00	23323.00	8949.00
C24 H12 N O4 Esi- 6.3040004	98603.00	531402.00	76624.00	869957.00	115285.00	58932.00	76498.00	74783.00	115806.00	81793.00	105072.00	92362.00	79929.00	81476.00	94935.00	49724.00	93997.00	50755.00	30530.00	31694.00	127718.00	43671.00	422095.00	83364.00	60793.00
L-Tyrosine methyl ester 4-sulfate	27643.00	354116.00	31676.00	283032.00	78963.00	47367.00	58979.00	74830.00	86348.00	106271.00	64878.00	121646.00	40620.00	141398.00	47346.00	59003.00	87373.00	88884.00	28154.00	75740.00	65804.00	109162.00	195626.00	283055.00	82687.00
Mesaconic acid Esi- 1.0429996	139335.00	358751.00	169545.00	239206.00	199401.00	76116.00	418169.00	97716.00	367562.00	117018.00	416730.00	153735.00	74195.00	186679.00	83536.00	69245.00	119333.00	95805.00	143823.00	136176.00	274607.00	129451.00	463045.00	201051.00	114709.00
Angelicin	51718.00	195639.00	71038.00	381064.00	129955.00	110149.00	97407.00	166802.00	147006.00	247230.00	140418.00	247888.00	69889.00	248794.00	84829.00	134606.00	151895.00	191339.00	44071.00	205340.00	129487.00	235647.00	259755.00	382584.00	189524.00
C10 H14 O4 S	10290.00	83596.00	35874.00	64450.00	346419.00	9890.00	215522.00	12601.00	255317.00	16069.00	74784.00	14353.00	16425.00	11920.00	29242.00	1.00	157006.00	9319.00	24805.00	1.00	64995.00	10049.00	124120.00	21961.00	1.00
C19 H12 N5	48010.00	555539.00	56506.00	154481.00	99026.00	44535.00	98197.00	70917.00	146538.00	95170.00	146629.00	111307.00	36743.00	109756.00	39557.00	51851.00	62908.00	82514.00	22769.00	89430.00	50498.00	123994.00	162874.00	188879.00	85720.00
4-Nitroaniline Esi- 2.9850004	130093.00	448777.00	127893.00	570376.00	208809.00	133963.00	151795.00	159947.00	347919.00	162332.00	258583.00	176341.00	116118.00	174446.00	182731.00	112876.00	127908.00	165007.00	75459.00	142130.00	113865.00	196341.00	233538.00	301703.00	150925.00
C23 H29 N O9	31679.00	328772.00	27113.00	291699.00	67423.00	27349.00	49082.00	41680.00	57114.00	56817.00	61130.00	61501.00	15219.00	51937.00	13699.00	16057.00	34391.00	29214.00	13243.00	19560.00	34662.00	32572.00	161519.00	53248.00	13242.00
Purpurogallin	1.00	1.00	1.00	26154.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	359465.00	1.00	52022.00	1.00	38340.00	1.00	19588.00	1.00	22002.00	1.00	37101.00	63728.00
3-Hydroxyphenylacetic acid Esi- 3.8779998	19272.00	185038.00	25970.00	213319.00	57282.00	20059.00	42553.00	49342.00	28288.00	58138.00	39388.00	91552.00	24548.00	89320.00	34027.00	29954.00	76599.00	33837.00	34188.00	50774.00	51070.00	92961.00	353451.00	226625.00	74332.00
C5 H4 O7 S2	161732.00	95602.00	121143.00	283849.00	159678.00	383404.00	174444.00	393853.00	183385.00	395639.00	96479.00	339760.00	292285.00	250822.00	271235.00	370263.00	271246.00	417710.00	151518.00	357651.00	258645.00	347737.00	167241.00	241280.00	289156.00
C5 H4 O8	62264.00	375579.00	83091.00	235272.00	193939.00	40909.00	128103.00	47070.00	144248.00	64350.00	172776.00	72617.00	82922.00	89081.00	70886.00	56470.00	79868.00	76167.00	43002.00	57225.00	92010.00	69929.00	258058.00	139083.00	59866.00
15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate	50009.00	342874.00	58194.00	137766.00	51655.00	16388.00	49900.00	31525.00	22896.00	18615.00	18816.00	20718.00	49121.00	28392.00	70957.00	17066.00	25450.00	13966.00	8132.00	12275.00	17925.00	45112.00	181009.00	47517.00	16604.00
3-keto valeric acid	42916.00	275302.00	49641.00	413871.00	110604.00	51193.00	53917.00	67391.00	69667.00	78346.00	71554.00	75721.00	54426.00	81941.00	52805.00	46180.00	64349.00	76326.00	20960.00	55297.00	53600.00	75751.00	132083.00	175924.00	52773.00
3-Butynoate	137506.00	328790.00	159453.00	242870.00	168010.00	75575.00	482311.00	89896.00	319262.00	111160.00	399043.00	133183.00	72011.00	157304.00	87742.00	61481.00	105796.00	45703.00	136742.00	132829.00	284871.00	116356.00	603210.00	124015.00	105575.00
N-Acetylanthranilate	11696.00	148063.00	1.00	226944.00	28369.00	90782.00	13611.00	136008.00	20738.00	219900.00	9977.00	198041.00	38566.00	218768.00	55563.00	112319.00	62239.00	165690.00	9718.00	141740.00	18379.00	155142.00	49861.00	333771.00	152276.00
C4 H4 S3	62989.00	107793.00	91602.00	115083.00	130514.00	68963.00	1.00	1.00	1.00	1.00	1.00	1.00	71179.00	40322.00	83309.00	65082.00	86398.00	1.00	60998.00	1.00	85400.00	1.00	1.00	89073.00	1.00
Mephobarbital	76176.00	333742.00	85261.00	279443.00	232006.00	38772.00	142712.00	52819.00	190161.00	72991.00	167209.00	74263.00	64897.00	81408.00	69753.00	33077.00	89956.00	54301.00	30580.00	40329.00	68917.00	66805.00	229201.00	144153.00	47587.00
Androsterone sulfate Esi- 6.613999	30834.00	130124.00	48166.00	288704.00	126055.00	58034.00	74950.00	86339.00	52894.00	110864.00	43995.00	86757.00	36998.00	70440.00	55582.00	42426.00	63138.00	85539.00	18495.00	58769.00	31777.00	79871.00	101317.00	94688.00	40568.00
Pimelic acid	44886.00	346377.00	57306.00	275346.00	94870.00	73871.00	115194.00	103003.00	131491.00	163815.00	110259.00	173041.00	58474.00	204998.00	80751.00	81631.00	133059.00	118323.00	59668.00	100627.00	104447.00	165715.00	228727.00	315777.00	126796.00
C22 H40 N7 O3 Esi- 14.025999	180007.00	154438.00	150981.00	166081.00	156378.00	240736.00	160571.00	150865.00	164974.00	134005.00	148331.00	160933.00	147546.00	173035.00	157105.00	188159.00	156393.00	144167.00	155986.00	135792.00	155433.00	135601.00	141284.00	143616.00	127319.00
C9 H10 O4 S Esi- 6.1840024	102935.00	324967.00	165390.00	319781.00	381854.00	42661.00	213342.00	57171.00	260474.00	63910.00	238481.00	60493.00	50146.00	50777.00	56745.00	16796.00	82039.00	25439.00	22629.00	20900.00	59610.00	27092.00	185392.00	47593.00	12264.00
2-Hydroxyethylclavam	33086.00	379318.00	35582.00	250215.00	121000.00	36457.00	75144.00	55866.00	126347.00	94378.00	79391.00	115254.00	42476.00	147718.00	47980.00	49003.00	116125.00	79653.00	34774.00	78025.00	60932.00	116134.00	179183.00	306838.00	90166.00
C20 H26 N4 O2 S	73681.00	447325.00	101047.00	506100.00	161881.00	79324.00	117604.00	122661.00	152194.00	120936.00	165785.00	136106.00	62629.00	116947.00	77288.00	80680.00	82315.00	137984.00	37133.00	127226.00	62216.00	159877.00	307521.00	303344.00	108326.00
2-Dehydro-3-deoxy-D-gluconate Esi- 1.0379996	147624.00	1294499.00	184462.00	1464745.00	284507.00	205658.00	860830.00	284433.00	299595.00	300510.00	777652.00	332738.00	137849.00	292703.00	178137.00	166145.00	215658.00	244615.00	634141.00	1020048.00	744384.00	1163310.00	917042.00	1555205.00	912419.00
Sebacic acid	39085.00	318672.00	47530.00	190007.00	96480.00	37670.00	101187.00	58444.00	149828.00	88490.00	86680.00	97180.00	67447.00	111878.00	98930.00	45489.00	115996.00	72294.00	48634.00	67486.00	90066.00	98717.00	244927.00	210678.00	76831.00
C6 H5 N5 O4	28492.00	205890.00	30651.00	343280.00	72658.00	39556.00	35519.00	52234.00	39272.00	72861.00	64233.00	60862.00	47507.00	50475.00	41632.00	25610.00	29249.00	31794.00	17894.00	29084.00	33465.00	43824.00	56371.00	100863.00	37667.00
3-(2,3-Dihydroxyphenyl)propanoate	141271.00	1114752.00	161007.00	1490354.00	352050.00	197529.00	281155.00	293254.00	276769.00	527795.00	341589.00	690444.00	124460.00	725862.00	155235.00	335821.00	205964.00	326500.00	125691.00	280495.00	223638.00	535446.00	801390.00	1232796.00	446013.00
Gamma-Glutamyltyrosine	10139.00	334740.00	13358.00	301030.00	18525.00	17428.00	28871.00	24523.00	33822.00	24943.00	121222.00	25929.00	11530.00	31192.00	16104.00	13054.00	17384.00	18107.00	1.00	18031.00	11739.00	37711.00	49100.00	53966.00	17095.00
o-Hydroxyphenylpyruvic acid lactone	39895.00	33394.00	39738.00	331658.00	94083.00	146212.00	47967.00	143993.00	49003.00	140260.00	22914.00	56813.00	74933.00	60280.00	63124.00	62025.00	76920.00	115059.00	14259.00	84092.00	54267.00	67645.00	29410.00	76325.00	40744.00
AMPA	20025.00	154911.00	22484.00	58888.00	105623.00	1.00	70426.00	22336.00	102149.00	40285.00	50885.00	43172.00	15776.00	48399.00	38771.00	14340.00	61459.00	19132.00	23373.00	30365.00	34937.00	37654.00	95752.00	92807.00	27562.00
C5 H5 N O4 S Esi- 1.2560004	82124.00	121695.00	212104.00	68220.00	374740.00	58689.00	203698.00	66418.00	144379.00	73166.00	75941.00	66762.00	147988.00	63040.00	189370.00	55503.00	141554.00	47592.00	82759.00	61101.00	88754.00	82757.00	108307.00	97940.00	71024.00
C7 H13 N7 S2	72676.00	344386.00	82805.00	561595.00	118332.00	121575.00	124856.00	161121.00	166638.00	202797.00	182654.00	252532.00	94875.00	299988.00	108934.00	112818.00	150641.00	159829.00	56983.00	171303.00	134855.00	256642.00	341530.00	475405.00	206305.00
3-Dehydro-L-gulonate	52288.00	872288.00	90569.00	268279.00	145181.00	49827.00	138903.00	99684.00	187179.00	119618.00	282111.00	138468.00	75068.00	200076.00	94577.00	82754.00	120332.00	85810.00	67516.00	93513.00	90467.00	142738.00	303362.00	361276.00	110558.00
C9 H10 O6 S	84593.00	214714.00	136149.00	342732.00	206186.00	41931.00	112137.00	103946.00	58838.00	83696.00	40865.00	147576.00	46659.00	153898.00	74806.00	58274.00	127126.00	76715.00	69271.00	92800.00	109575.00	148026.00	277167.00	254695.00	114285.00
C9 H12 O5 S	9960.00	312920.00	12279.00	246730.00	44811.00	22345.00	35020.00	24492.00	47203.00	22914.00	29702.00	21531.00	10774.00	23683.00	10317.00	14380.00	14765.00	17692.00	1.00	14779.00	29527.00	20819.00	139901.00	39267.00	18436.00
C7 H2 N2 O5	56313.00	180484.00	64177.00	314394.00	156772.00	73494.00	56033.00	121218.00	66376.00	163593.00	42430.00	168644.00	58711.00	150033.00	79871.00	89424.00	89469.00	145319.00	29422.00	125830.00	69168.00	172857.00	162570.00	293669.00	120985.00
C5 H4 O7	72285.00	344799.00	90683.00	318922.00	145768.00	89612.00	132772.00	102766.00	183935.00	117062.00	202358.00	122001.00	88156.00	131448.00	90202.00	85930.00	72430.00	122797.00	44697.00	111037.00	75469.00	125310.00	203493.00	175911.00	91131.00
C13 H20 N17	28353.00	112592.00	51295.00	287015.00	91332.00	48487.00	59973.00	79813.00	51527.00	91012.00	45359.00	72859.00	39786.00	71400.00	52470.00	52612.00	60202.00	88521.00	19561.00	43387.00	33796.00	79718.00	103795.00	65869.00	51124.00
Benzoic acid	1.00	184773.00	1.00	161458.00	1.00	9977.00	16820.00	15021.00	31439.00	23892.00	25554.00	36305.00	1.00	95442.00	1.00	21145.00	1.00	27158.00	10873.00	22863.00	1.00	28046.00	1.00	56318.00	27304.00
Arg-OEt	69447.00	430629.00	79905.00	452426.00	179142.00	90620.00	116952.00	117896.00	142098.00	157613.00	175483.00	170434.00	77823.00	194856.00	81398.00	82738.00	109493.00	126853.00	43230.00	117360.00	96739.00	166341.00	222621.00	331545.00	120409.00
m-Cresol Esi- 5.175999	37423.00	259652.00	36425.00	329561.00	108420.00	37898.00	68667.00	49271.00	75360.00	69619.00	60571.00	73198.00	37735.00	90250.00	41176.00	42414.00	68225.00	60865.00	26686.00	53820.00	62859.00	79925.00	167369.00	169258.00	55650.00
Androsterone sulfate Esi- 7.401	29705.00	159884.00	43173.00	272694.00	101692.00	39082.00	57503.00	51345.00	53468.00	66346.00	44335.00	56570.00	34499.00	47631.00	41261.00	25177.00	46477.00	47283.00	13532.00	31345.00	27963.00	44256.00	103916.00	66730.00	22745.00
4-Hydroxybenzaldehyde Esi- 4.8330016	34267.00	259161.00	30595.00	306547.00	81416.00	27972.00	46290.00	43213.00	71570.00	54520.00	75186.00	54435.00	48328.00	59762.00	44945.00	29203.00	60188.00	41631.00	20229.00	35295.00	43663.00	51247.00	129862.00	126482.00	39268.00
Chondroitin Esi- 7.3249984	21129.00	277002.00	25485.00	278724.00	53217.00	21773.00	35584.00	37759.00	60043.00	58379.00	65831.00	66415.00	17708.00	73836.00	19309.00	24888.00	35978.00	44090.00	13346.00	46549.00	38788.00	70206.00	179301.00	159766.00	40090.00
Didrovaltratum	36874.00	284550.00	54576.00	413430.00	96103.00	52539.00	45314.00	75352.00	29135.00	72087.00	92754.00	39918.00	24108.00	125998.00	66451.00	83547.00	51322.00	93864.00	18684.00	85684.00	27643.00	122367.00	59311.00	125526.00	113173.00
C13 H9 N7 O7 S2	1.00	258401.00	1.00	129513.00	13948.00	1.00	7644.00	1.00	17912.00	6568.00	28519.00	10785.00	1.00	16533.00	1.00	1.00	8819.00	9393.00	1.00	1.00	12452.00	10655.00	133033.00	39314.00	9514.00
C8 H13 N O4 S	1.00	111146.00	74427.00	51523.00	328509.00	1.00	311755.00	1.00	346226.00	1.00	50447.00	1.00	1.00	1.00	31620.00	1.00	108437.00	1.00	39514.00	1.00	84794.00	1.00	125006.00	1.00	1.00
2-Hydroxymethylclavam Esi- 1.9249995	1.00	395497.00	1.00	208396.00	1.00	29931.00	1.00	51680.00	1.00	98377.00	1.00	112914.00	18469.00	102754.00	49784.00	64637.00	48675.00	109994.00	17802.00	106289.00	55117.00	156912.00	235023.00	319163.00	100145.00
Vernodalol	32766.00	271440.00	35394.00	189381.00	60739.00	37376.00	59870.00	58280.00	86807.00	89531.00	115367.00	88370.00	33947.00	88297.00	37162.00	48149.00	48747.00	56875.00	20783.00	69118.00	42269.00	99276.00	130108.00	168497.00	66509.00
Sesamex	178600.00	1998818.00	213047.00	170882.00	124789.00	179972.00	126198.00	148365.00	196227.00	64303.00	154479.00	39410.00	133539.00	61642.00	33807.00	32323.00	114532.00	59394.00	120167.00	184223.00	151012.00	234312.00	5244847.00	6737045.00	178152.00
3D-(3,5/4)-Trihydroxycyclohexane-1,2-dione	70168.00	422041.00	85647.00	331074.00	206770.00	67907.00	132968.00	119392.00	191577.00	179531.00	150722.00	204209.00	67137.00	205155.00	73494.00	83699.00	134497.00	149973.00	50752.00	141425.00	124701.00	184189.00	227999.00	357700.00	129441.00
C6 H4 N4 O	292084.00	142181.00	376954.00	307982.00	470502.00	38147.00	421461.00	88755.00	635467.00	149996.00	316487.00	154395.00	152944.00	210433.00	175156.00	528861.00	216421.00	146263.00	214153.00	169958.00	356504.00	181072.00	126386.00	366659.00	172725.00
5-Hydroxytryptophan	30442.00	304517.00	18990.00	262875.00	39689.00	21969.00	36891.00	34926.00	48750.00	55138.00	53335.00	76431.00	14945.00	94804.00	20635.00	35152.00	46145.00	51455.00	24755.00	45630.00	55559.00	73770.00	154581.00	166799.00	64951.00
Midodrine	6976.00	128782.00	1.00	54563.00	23090.00	39008.00	26844.00	49195.00	37688.00	98328.00	11951.00	114799.00	24830.00	123474.00	27931.00	46070.00	55991.00	83250.00	14631.00	95749.00	17875.00	114130.00	50757.00	294306.00	80483.00
Butopyronoxyl	62341.00	77617.00	55360.00	98490.00	92619.00	140571.00	102332.00	156293.00	138896.00	176388.00	61677.00	146260.00	163326.00	170923.00	241360.00	118239.00	298163.00	245179.00	41221.00	163604.00	57027.00	150986.00	106920.00	220290.00	129019.00
D-Fructosyl-D-fructofuranose	37445.00	307199.00	44470.00	240391.00	57019.00	47090.00	66116.00	64382.00	91252.00	95507.00	116704.00	98788.00	43698.00	136070.00	42705.00	56303.00	73921.00	77190.00	28954.00	85656.00	52901.00	107963.00	176618.00	228532.00	91614.00
3-Hydroxyisobutyric acid Esi- 0.99099994	885786.00	9188071.00	1088363.00	3891714.00	2282579.00	629871.00	1266240.00	921580.00	2134519.00	1403946.00	2173679.00	1360930.00	714979.00	1907139.00	591991.00	679466.00	1066177.00	1023263.00	409093.00	1109968.00	1137131.00	1573966.00	3827414.00	4539851.00	1108410.00
(S)-3-(Imidazol-5-yl)lactate	276395.00	2544219.00	301951.00	2197150.00	679163.00	281059.00	445018.00	435049.00	774158.00	604516.00	846799.00	675132.00	227539.00	716605.00	272069.00	265460.00	411305.00	439964.00	188859.00	441881.00	375333.00	656378.00	1044273.00	1479722.00	399228.00
2-Amino-2-deoxyisochorismate	57775.00	171809.00	67581.00	138740.00	148041.00	22873.00	60333.00	52661.00	57232.00	69833.00	37886.00	92604.00	36586.00	114323.00	31556.00	44326.00	95125.00	48368.00	58450.00	101527.00	81779.00	98225.00	290557.00	238438.00	83145.00
C16 H20 O8	1.00	30368.00	12892.00	18046.00	117171.00	1.00	152513.00	1.00	275811.00	1.00	113094.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	8110.00	1.00	27143.00	1.00	1.00
C18 H23 N O7 S	28876.00	209285.00	26595.00	199639.00	57498.00	25290.00	34964.00	30229.00	44668.00	40865.00	45436.00	48409.00	18395.00	52682.00	52231.00	23875.00	115281.00	31255.00	31998.00	22224.00	124054.00	32449.00	308238.00	70543.00	30502.00
5,6-Dihydrouridine	130382.00	519519.00	150886.00	531793.00	202040.00	161676.00	161910.00	183136.00	189598.00	182878.00	218763.00	209149.00	130449.00	205722.00	201003.00	152918.00	176934.00	166019.00	136379.00	165011.00	169549.00	189015.00	317951.00	324125.00	176267.00
Otonecine	94502.00	46523.00	86180.00	22419.00	294041.00	1.00	175311.00	1.00	134355.00	10626.00	38873.00	16407.00	88975.00	18934.00	66612.00	11190.00	40912.00	9491.00	1.00	8563.00	8624.00	13728.00	33607.00	35898.00	11471.00
N2-Methylguanine	41922.00	242368.00	48247.00	304372.00	116336.00	52133.00	74060.00	79037.00	94088.00	109416.00	130465.00	107880.00	42930.00	117392.00	1.00	54304.00	72598.00	85054.00	26050.00	86621.00	59049.00	123114.00	132202.00	207319.00	80363.00
C8 H2 N3 O	235815.00	295431.00	345048.00	2038997.00	452892.00	474018.00	596548.00	762108.00	727699.00	1042148.00	63573.00	1131674.00	306875.00	1247226.00	364785.00	591633.00	558098.00	790159.00	191564.00	950925.00	405356.00	1230460.00	178896.00	2187903.00	979747.00
D-Proline	16271.00	334560.00	21039.00	252594.00	60534.00	20793.00	35610.00	30346.00	46674.00	43674.00	70061.00	43857.00	19705.00	50380.00	32185.00	21133.00	32591.00	37159.00	14960.00	29265.00	50677.00	47397.00	142754.00	113302.00	28601.00
Hydrouracil (Dihydrothymine)	136711.00	190548.00	111570.00	319206.00	164639.00	127801.00	142962.00	112972.00	117316.00	153259.00	99249.00	138789.00	164824.00	161118.00	120163.00	84528.00	164658.00	123630.00	78575.00	103111.00	115913.00	95380.00	148171.00	140882.00	117465.00
C8 H9 N5 O3 S	55123.00	380250.00	69508.00	349868.00	110249.00	103009.00	109123.00	142222.00	131347.00	165732.00	188839.00	185458.00	93040.00	203527.00	83881.00	108087.00	82719.00	124865.00	49470.00	142488.00	66601.00	189771.00	159675.00	298999.00	135974.00
11-beta-hydroxyandrosterone-3-glucuronide Esi- 6.735	88456.00	518141.00	94146.00	769476.00	185425.00	92928.00	110568.00	131888.00	113328.00	148715.00	136738.00	135060.00	81213.00	193232.00	104834.00	123780.00	116185.00	148991.00	47787.00	126951.00	95096.00	196296.00	267007.00	286070.00	160379.00
C10 H14 N5 O5	1.00	260110.00	1.00	149974.00	41265.00	30543.00	26521.00	54641.00	30253.00	62635.00	17204.00	62913.00	1.00	57550.00	1.00	28547.00	33068.00	42962.00	27632.00	45995.00	98101.00	60797.00	214681.00	127141.00	33451.00
?-D-Glucose Esi- 0.933	245360.00	2993693.00	355380.00	2154973.00	481771.00	486906.00	629795.00	783234.00	775124.00	1071083.00	451130.00	1179808.00	324112.00	1319049.00	378624.00	608781.00	577762.00	777815.00	201045.00	946642.00	431355.00	1303397.00	1977878.00	2336965.00	1022032.00
Succinic acid semialdehyde	233520.00	414997.00	131779.00	132462.00	438858.00	125071.00	444047.00	227984.00	312868.00	228139.00	248956.00	244966.00	150134.00	267340.00	199259.00	154444.00	59567.00	195916.00	259995.00	213496.00	157357.00	248178.00	582108.00	366195.00	199759.00
C8 H4 N4 O S Esi- 4.302999	305756.00	303908.00	401632.00	140916.00	80179.00	220150.00	680945.00	23123.00	46733.00	33919.00	935964.00	42167.00	481143.00	54374.00	28985.00	29200.00	78304.00	33463.00	50306.00	33266.00	132598.00	49503.00	306787.00	86759.00	40158.00
C10 H14 O6 S	11222.00	284240.00	7924.00	155475.00	14219.00	1.00	7319.00	12238.00	1.00	18500.00	1.00	31155.00	1.00	33013.00	18718.00	15333.00	14868.00	13189.00	1.00	13171.00	18699.00	22759.00	220359.00	60005.00	16569.00
C3 H6 N2 O3 S2	199982.00	28089.00	200128.00	280222.00	271167.00	323757.00	219745.00	305673.00	170319.00	298664.00	151048.00	288235.00	330730.00	201879.00	272360.00	296719.00	254195.00	298309.00	218414.00	286285.00	253264.00	297052.00	131518.00	269860.00	258272.00
2'-O-Methyladenosine	56749.00	210870.00	59553.00	266396.00	105996.00	82584.00	82520.00	106025.00	90092.00	106972.00	145682.00	114988.00	55014.00	120430.00	74202.00	68581.00	83894.00	111858.00	41986.00	94571.00	79191.00	116565.00	162052.00	160415.00	90631.00
C22 H15 N5 O2	41986.00	160889.00	41992.00	261691.00	80154.00	40144.00	49863.00	45865.00	58914.00	59032.00	43015.00	65441.00	34563.00	65717.00	42435.00	39030.00	50954.00	47549.00	14077.00	32088.00	48571.00	45411.00	138913.00	84893.00	41249.00
Cycloleucine	32678.00	199664.00	31522.00	171574.00	59198.00	62411.00	53478.00	109150.00	76439.00	148144.00	96811.00	151319.00	118839.00	213018.00	73629.00	116107.00	58371.00	156819.00	52486.00	141740.00	131233.00	177138.00	194800.00	293519.00	169264.00
C10 H13 N2 O2 S	34576.00	237606.00	47210.00	275355.00	113486.00	40880.00	67185.00	62023.00	73469.00	81518.00	79916.00	75456.00	31600.00	77092.00	39790.00	37755.00	54260.00	62429.00	20373.00	63145.00	40193.00	91888.00	117034.00	157624.00	51857.00
C13 H N2 O2	1.00	110047.00	1.00	64985.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	116897.00	1.00	338632.00	1.00	25584.00	1.00	41822.00	1.00	95727.00	1.00	1.00
C18 H12 N7 O5 S	29810.00	184688.00	33608.00	238185.00	99468.00	26657.00	50514.00	40221.00	73884.00	52338.00	60356.00	46337.00	26097.00	47740.00	29795.00	19053.00	41313.00	38695.00	9160.00	24282.00	25435.00	40773.00	88855.00	79631.00	16659.00
C24 H34 N6 O8	33731.00	219966.00	32695.00	287121.00	63966.00	33764.00	43246.00	47430.00	51350.00	50845.00	72341.00	54949.00	29527.00	67223.00	30953.00	37521.00	36637.00	44627.00	14841.00	37660.00	37839.00	61723.00	109550.00	111842.00	50198.00
C12 H16 O5	33645.00	39291.00	30690.00	23737.00	71732.00	178081.00	83356.00	154039.00	117217.00	179288.00	31806.00	144624.00	172173.00	140966.00	206765.00	126142.00	301878.00	224088.00	34130.00	156920.00	29096.00	121230.00	40665.00	191138.00	114061.00
C10 H15 N4 O10	25113.00	220628.00	32866.00	259935.00	117780.00	27087.00	66145.00	46293.00	93298.00	67860.00	74930.00	81091.00	25356.00	80305.00	27115.00	20105.00	47569.00	42433.00	14455.00	37688.00	47602.00	58466.00	183200.00	119321.00	22308.00
Uracil	136474.00	212871.00	92086.00	226513.00	169631.00	144982.00	167726.00	216774.00	197004.00	258230.00	173425.00	282465.00	92053.00	204302.00	106588.00	208594.00	187638.00	215183.00	127013.00	225338.00	164061.00	260932.00	166563.00	224883.00	226806.00
mono-Ethyl malonate	24068.00	281844.00	27565.00	195362.00	68851.00	24000.00	40965.00	34934.00	53565.00	50208.00	53224.00	54360.00	24282.00	62338.00	26200.00	25537.00	37501.00	44964.00	31515.00	37810.00	106320.00	57630.00	207200.00	142386.00	38805.00
C8 H4 N3 O2	26966.00	202796.00	16921.00	233051.00	40290.00	26635.00	30980.00	53679.00	48337.00	70382.00	44059.00	105767.00	17823.00	126806.00	34041.00	53156.00	67444.00	56404.00	38045.00	54381.00	79472.00	89942.00	154659.00	169561.00	72506.00
C26 H47 N14 O3	258182.00	210181.00	253311.00	206789.00	239051.00	241394.00	253063.00	230439.00	261386.00	218647.00	260894.00	215924.00	256022.00	208530.00	252264.00	236712.00	244858.00	225831.00	265742.00	226329.00	254729.00	216191.00	230178.00	203903.00	226605.00
Benzo[b]naphtho[2,1-d]thiophene	1.00	129982.00	1.00	251437.00	1.00	17902.00	1.00	38178.00	1.00	23284.00	1.00	30327.00	1.00	31399.00	11025.00	15302.00	37690.00	11148.00	6743.00	22956.00	15188.00	38773.00	136582.00	63318.00	34411.00
Tolcapone	16356.00	251650.00	23219.00	207982.00	49433.00	19973.00	34261.00	38553.00	62915.00	46418.00	55930.00	58313.00	17042.00	83829.00	29657.00	56025.00	24860.00	78667.00	15704.00	37751.00	48341.00	73191.00	203662.00	131146.00	58134.00
C4 H4 N2 O6 S	17798.00	1.00	41888.00	26328.00	1.00	60427.00	44519.00	50928.00	21662.00	1.00	24249.00	24402.00	91830.00	18845.00	32064.00	32840.00	15630.00	39397.00	34985.00	38579.00	35127.00	13637.00	39768.00	51828.00	49624.00
(±)-Enterolactone	1.00	241305.00	1.00	107183.00	7390.00	9838.00	1.00	1.00	1.00	8391.00	24957.00	7275.00	1.00	8936.00	1.00	1.00	1.00	1.00	1.00	1.00	8674.00	1.00	29954.00	11279.00	1.00
O-Acetylhomoserine	154724.00	405169.00	147426.00	325898.00	209204.00	190876.00	161165.00	224563.00	215801.00	279854.00	239531.00	269720.00	194027.00	304612.00	183535.00	205205.00	199478.00	231700.00	123930.00	254634.00	179681.00	253906.00	253479.00	273255.00	240872.00
?-Hydroxypyruvic acid	47484.00	155516.00	173061.00	28958.00	235071.00	53052.00	91624.00	132342.00	190606.00	186556.00	74517.00	101417.00	51891.00	113656.00	66782.00	69848.00	83927.00	100493.00	17020.00	121311.00	156450.00	150880.00	28464.00	377451.00	59594.00
C4 H4 N3 O2	40603.00	125042.00	36591.00	245124.00	82754.00	42991.00	44196.00	61219.00	58567.00	66539.00	58765.00	42228.00	36895.00	47946.00	45783.00	37847.00	47960.00	79964.00	11714.00	67234.00	28571.00	81307.00	100814.00	127985.00	37486.00
Adenosine	49494.00	266959.00	68087.00	318362.00	99064.00	80432.00	74440.00	86791.00	201715.00	55212.00	159855.00	138610.00	30225.00	122876.00	64308.00	71662.00	95189.00	107312.00	40500.00	67670.00	54336.00	79846.00	181761.00	217957.00	96577.00
2-Ketogulonolactone	16633.00	156834.00	17079.00	100945.00	48824.00	18030.00	44053.00	27429.00	54931.00	31572.00	69728.00	36627.00	19305.00	39050.00	20805.00	12414.00	27148.00	21188.00	14606.00	23518.00	24442.00	32017.00	72868.00	65849.00	21247.00
C19 H28 O9	18323.00	119749.00	43857.00	29931.00	90180.00	1.00	29360.00	11017.00	43893.00	9662.00	48688.00	19742.00	25899.00	22921.00	25629.00	17568.00	45395.00	13667.00	21345.00	23665.00	49920.00	15974.00	275958.00	39705.00	8599.00
2-Pyridyl hydroxymethane sulfonic acid Esi- 1.5330006	46883.00	260553.00	171839.00	128656.00	342846.00	71846.00	163021.00	106108.00	88916.00	127429.00	47626.00	111072.00	108753.00	128002.00	108476.00	71940.00	125439.00	101652.00	41514.00	70000.00	64758.00	128974.00	199578.00	218311.00	104398.00
C11 H14 O8 S	1.00	256988.00	1.00	139126.00	11765.00	1.00	11652.00	1.00	8994.00	1.00	26079.00	1.00	18134.00	1.00	7213.00	1.00	1.00	1.00	1.00	1.00	7781.00	1.00	161004.00	1.00	1.00
Thioguanine	27859.00	277932.00	35443.00	232295.00	69336.00	33028.00	66154.00	46645.00	93446.00	55665.00	116450.00	68832.00	31128.00	82935.00	31736.00	31218.00	44591.00	38034.00	28487.00	46120.00	53132.00	66207.00	181626.00	142529.00	52540.00
C5 H6 O6 S	1.00	172217.00	1.00	70445.00	25123.00	1.00	90477.00	14415.00	7784.00	25452.00	37213.00	75927.00	28172.00	94242.00	20078.00	1.00	21464.00	24669.00	120577.00	62316.00	104056.00	80690.00	290723.00	150032.00	67432.00
C14 H15 N8 O S	15662.00	117858.00	18747.00	231627.00	26375.00	33015.00	19835.00	41237.00	21802.00	40274.00	14566.00	49415.00	1.00	33399.00	1.00	15243.00	1.00	12752.00	1.00	8162.00	14119.00	12341.00	56720.00	13894.00	1.00
C6 H2 N4 O3 S	11145.00	66830.00	16690.00	70010.00	30846.00	12571.00	30922.00	13744.00	12549.00	51558.00	12660.00	47502.00	16879.00	114605.00	11773.00	11766.00	20880.00	26382.00	12682.00	40309.00	19932.00	43468.00	1.00	440320.00	36175.00
C4 H4 N3 O4	41918.00	137240.00	1.00	75555.00	1.00	26764.00	32947.00	31204.00	37596.00	41450.00	32524.00	103065.00	1.00	112141.00	47851.00	1.00	61606.00	67402.00	21103.00	44768.00	41871.00	45040.00	50624.00	166810.00	43390.00
11-beta-hydroxyandrosterone-3-glucuronide Esi- 6.3789988	40355.00	226172.00	43625.00	346429.00	95281.00	49374.00	53837.00	74819.00	57246.00	90878.00	65686.00	77142.00	37462.00	89066.00	34342.00	52755.00	54272.00	96295.00	19114.00	76068.00	39142.00	105852.00	110351.00	185935.00	74029.00
7-Hydroxy-6-methyl-8-ribityl lumazine	177494.00	566168.00	202044.00	609728.00	352008.00	312034.00	220647.00	359843.00	291090.00	125923.00	441710.00	374113.00	63230.00	361712.00	163221.00	89833.00	232317.00	365524.00	156654.00	182146.00	205703.00	218498.00	366125.00	482136.00	226570.00
Pyruvic acid Esi- 0.98300016	162507.00	1077312.00	218602.00	405000.00	240986.00	54526.00	185734.00	47052.00	303341.00	213269.00	501650.00	321460.00	42066.00	422252.00	27190.00	45810.00	147772.00	178767.00	245696.00	256559.00	256665.00	297963.00	532892.00	650252.00	271806.00
Diphenylcarbazide	36453.00	48445.00	35184.00	43437.00	74524.00	152790.00	93753.00	139471.00	132826.00	160683.00	35228.00	139414.00	146197.00	122022.00	192365.00	108152.00	257241.00	193957.00	35080.00	142703.00	38225.00	111953.00	55757.00	161099.00	103079.00
Succinic anhydride	22824.00	151667.00	92782.00	145330.00	49325.00	29358.00	216275.00	36387.00	123110.00	40806.00	208816.00	149444.00	21109.00	78637.00	93583.00	28922.00	38302.00	145488.00	72289.00	61010.00	117366.00	175617.00	260469.00	67835.00	35627.00
C5 H2 N	3419812.00	17400000.00	4969519.00	11600000.00	11100000.00	1885749.00	2714047.00	1921009.00	4472306.00	3810352.00	6790168.00	3057049.00	2521355.00	5355200.00	1992450.00	1613724.00	2986071.00	2279165.00	650035.00	2934255.00	1883299.00	3259489.00	8235219.00	9040754.00	2023876.00
C13 H22 N2 O4 Esi- 6.419002	1.00	249582.00	9506.00	196658.00	12142.00	7691.00	8683.00	16995.00	16798.00	15848.00	75991.00	16298.00	1.00	17896.00	10693.00	7858.00	8917.00	11679.00	1.00	8758.00	7078.00	25984.00	36732.00	26800.00	10501.00
C7 H7 N O5 S	1.00	52105.00	1.00	38630.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	47992.00	1.00	267714.00	1.00	24807.00	1.00	32260.00	1.00	53178.00	1.00	1.00
C26 H23 N5 O11	129950.00	98002.00	98353.00	68528.00	262891.00	6592.00	149403.00	8263.00	109323.00	10935.00	93441.00	15837.00	84102.00	29712.00	61391.00	17023.00	27206.00	18101.00	6344.00	9591.00	22099.00	15456.00	96280.00	32267.00	17725.00
C10 H4 N3 O2 S	1.00	217685.00	1.00	205301.00	1.00	1.00	115178.00	1.00	72139.00	1.00	109138.00	1.00	1.00	23733.00	1.00	1.00	1.00	1.00	1.00	24647.00	60446.00	13486.00	278811.00	26358.00	8922.00
2-Methylbutyrylglycine	43492.00	264108.00	36676.00	166346.00	132017.00	40606.00	93668.00	51875.00	116865.00	84777.00	45653.00	87159.00	55624.00	114217.00	48760.00	36897.00	114112.00	63006.00	36851.00	68397.00	64218.00	84201.00	138918.00	261488.00	68722.00
C15 H6 N7 O5 S	1.00	1.00	1.00	16776.00	1.00	55069.00	1.00	94907.00	1.00	108075.00	1.00	101167.00	1.00	185860.00	1.00	100627.00	1.00	140304.00	1.00	130250.00	1.00	144594.00	1.00	241432.00	155244.00
Decylubiquinol	45563.00	46878.00	45479.00	48023.00	47424.00	40325.00	40393.00	42171.00	44573.00	45890.00	40432.00	42528.00	48653.00	39989.00	39217.00	41522.00	43242.00	46333.00	35225.00	39516.00	48129.00	33877.00	39624.00	38113.00	43055.00
4-Sulfocatechol Esi- 1.7060004	23578.00	206240.00	44341.00	328530.00	81562.00	24339.00	35014.00	49062.00	28019.00	67359.00	45716.00	110206.00	1.00	117594.00	31135.00	61207.00	50612.00	48337.00	69727.00	57037.00	133170.00	99070.00	192667.00	174591.00	72745.00
Fagomine	11427.00	65672.00	16230.00	279227.00	17721.00	107085.00	9046.00	121698.00	1.00	151676.00	9219.00	107261.00	93241.00	140503.00	73564.00	97414.00	50947.00	129445.00	21108.00	94909.00	67252.00	98491.00	81796.00	99229.00	92365.00
C14 H26 O8	1.00	1.00	1.00	127422.00	1.00	43245.00	1.00	69556.00	1.00	125701.00	1.00	163819.00	1.00	107674.00	1.00	39253.00	1.00	103721.00	1.00	66758.00	1.00	119563.00	1.00	237604.00	65866.00
Methdilazine	1.00	122529.00	1.00	41835.00	24384.00	27481.00	24377.00	37498.00	36424.00	76428.00	11334.00	91421.00	17792.00	94232.00	24005.00	29311.00	41996.00	56361.00	10924.00	69382.00	14262.00	85785.00	39759.00	230996.00	53316.00
4-Methylene-L-glutamate	60286.00	674336.00	70780.00	476756.00	197259.00	78040.00	71315.00	130235.00	144285.00	213714.00	99913.00	251446.00	46633.00	346696.00	42574.00	138542.00	67620.00	254447.00	29986.00	242840.00	120871.00	352420.00	368769.00	776483.00	242430.00
C31 H52 N4 O8 S	1.00	253740.00	1.00	259859.00	1.00	33486.00	1.00	55525.00	12499.00	72798.00	39849.00	74037.00	22880.00	61276.00	24423.00	27637.00	27135.00	38029.00	8550.00	34223.00	20215.00	51155.00	73669.00	130654.00	39095.00
Dopamine 3-O-sulfate	26231.00	223822.00	28411.00	103471.00	104681.00	39039.00	82139.00	67700.00	91334.00	122706.00	51414.00	132340.00	37409.00	167396.00	1.00	55582.00	122990.00	115748.00	35998.00	93738.00	89861.00	121531.00	223116.00	295061.00	98985.00
Styrene cis-glycol	11264.00	143172.00	16434.00	123355.00	41104.00	10010.00	29612.00	35467.00	49333.00	67415.00	46754.00	88891.00	13533.00	142143.00	16947.00	60717.00	27171.00	101126.00	9953.00	75184.00	27097.00	115749.00	89751.00	250351.00	96282.00
(S)-Mevalonic acid	55523.00	247582.00	47309.00	156818.00	115177.00	33872.00	58971.00	52182.00	84217.00	86480.00	58116.00	90490.00	35258.00	112015.00	44280.00	42329.00	69591.00	71946.00	19941.00	64878.00	47112.00	89984.00	134173.00	258566.00	67169.00
Glutaral (Glutaraldehyde)	35667.00	264860.00	30214.00	204426.00	115515.00	38567.00	70898.00	56644.00	103173.00	76212.00	91570.00	80784.00	34169.00	88897.00	42386.00	40080.00	42896.00	41339.00	50381.00	59528.00	41347.00	86465.00	188865.00	149842.00	60317.00
C27 H42 O10	26919.00	125882.00	25847.00	271319.00	49411.00	29399.00	26040.00	36633.00	26176.00	37346.00	32411.00	29485.00	21485.00	40651.00	23404.00	29228.00	26754.00	38480.00	9610.00	27372.00	18475.00	39907.00	49742.00	52722.00	29972.00
Monomethyl glutaric acid	36614.00	174714.00	23699.00	163045.00	47399.00	58073.00	36818.00	50501.00	49369.00	58355.00	57703.00	58328.00	43117.00	60328.00	35956.00	40724.00	52577.00	57300.00	40042.00	47742.00	38167.00	70199.00	69688.00	127705.00	44338.00
Pancratistatin Esi- 3.6429994	1.00	613649.00	10762.00	207624.00	53479.00	1.00	34337.00	56262.00	51239.00	50398.00	61201.00	85703.00	16483.00	77199.00	7179.00	17600.00	29147.00	113916.00	36761.00	49378.00	38360.00	56830.00	158805.00	184129.00	100933.00
Fursultiamine	7845.00	117586.00	10521.00	214129.00	33790.00	15359.00	10725.00	22714.00	15876.00	10547.00	24853.00	26609.00	1.00	23441.00	8645.00	1.00	13636.00	24913.00	1.00	9999.00	7623.00	14515.00	30131.00	60151.00	9851.00
C7 H4 N4 O3 S	17792.00	264796.00	25107.00	56309.00	58818.00	32313.00	89055.00	61001.00	67560.00	84459.00	37001.00	94337.00	40150.00	83607.00	43414.00	51347.00	77202.00	53991.00	52357.00	91933.00	63458.00	112430.00	125504.00	182942.00	70828.00
2-Pyridyl hydroxymethane sulfonic acid Esi- 2.0040007	69740.00	341832.00	17256.00	178000.00	16959.00	23800.00	32143.00	34050.00	28161.00	47510.00	1.00	1.00	32154.00	37128.00	1.00	23057.00	34230.00	26116.00	1.00	11270.00	1.00	67990.00	217439.00	109887.00	27896.00
L-Fucose	427519.00	534432.00	402993.00	861906.00	563958.00	263679.00	312075.00	414540.00	477275.00	475954.00	299132.00	551363.00	300726.00	559600.00	276937.00	294583.00	371762.00	414259.00	191078.00	390867.00	292707.00	482684.00	315449.00	976911.00	491144.00
C20 H26 N7 O3	13269.00	183694.00	16467.00	83307.00	36207.00	11540.00	17259.00	13559.00	18573.00	18652.00	26110.00	33757.00	8481.00	31623.00	15284.00	10960.00	48482.00	15705.00	20975.00	13822.00	70687.00	29901.00	237684.00	41582.00	14104.00
C19 H33 O3 S	57254.00	53843.00	50080.00	56030.00	56771.00	56948.00	37640.00	53011.00	57800.00	50517.00	52361.00	55672.00	54426.00	57231.00	54002.00	55869.00	54284.00	52703.00	50856.00	48567.00	57218.00	49205.00	54787.00	54114.00	54050.00
Oxaloglutarate	1.00	194350.00	1.00	243052.00	18128.00	47253.00	22025.00	67560.00	40606.00	80300.00	69547.00	73693.00	41779.00	59263.00	42001.00	16771.00	51564.00	23669.00	19363.00	17566.00	43653.00	21095.00	126266.00	35294.00	8768.00
6-Acetophenazine-1-carboxylic acid	48986.00	215432.00	56125.00	177650.00	136100.00	24343.00	87325.00	33071.00	111605.00	38390.00	134709.00	41384.00	34156.00	44701.00	40624.00	16336.00	56050.00	23993.00	21105.00	17845.00	49150.00	31884.00	162982.00	61750.00	22309.00
(S)-3-Sulfolactate	42646.00	141418.00	77034.00	84342.00	100859.00	98605.00	106341.00	119119.00	126063.00	165086.00	146832.00	230153.00	104086.00	198700.00	87062.00	129706.00	61830.00	98748.00	87750.00	202828.00	80842.00	261784.00	111182.00	332810.00	147130.00
C21 H28 N7 O3	27023.00	120711.00	26838.00	213132.00	46798.00	26118.00	26961.00	46484.00	25428.00	56616.00	29540.00	46620.00	27821.00	64458.00	29097.00	48196.00	36185.00	67224.00	13507.00	54940.00	24393.00	82640.00	66059.00	114842.00	66854.00
C26 H15 N6	1.00	210168.00	1.00	102140.00	11109.00	10746.00	1.00	12449.00	1.00	12574.00	1.00	10101.00	1.00	1.00	1.00	1.00	17209.00	1.00	9899.00	1.00	32858.00	1.00	173534.00	1.00	1.00
D-Fructosyl-D-fructofuranose Esi- 1.0020002	118313.00	270333.00	72804.00	69925.00	90763.00	18937.00	35213.00	35733.00	48492.00	55011.00	40180.00	68461.00	32406.00	110606.00	23762.00	57400.00	20546.00	73276.00	19137.00	91635.00	58220.00	122228.00	196126.00	195860.00	77438.00
N-Valerylglycine methyl ester	1.00	138831.00	1.00	38258.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	8516.00	1.00	33359.00	1.00	11112.00	1.00	63319.00	1.00	236630.00	10621.00	1.00
diamino-pimelic acid	67518.00	211843.00	32460.00	103661.00	70844.00	101344.00	50672.00	46290.00	67555.00	63597.00	47828.00	62150.00	34112.00	86157.00	30986.00	279479.00	52619.00	68314.00	43516.00	344697.00	167702.00	82159.00	294974.00	489728.00	65801.00
C13 H18 N2 O4	7557.00	148780.00	9828.00	34935.00	30655.00	29215.00	28561.00	40567.00	30502.00	74885.00	1.00	82212.00	38971.00	97929.00	43331.00	35696.00	55662.00	54139.00	12965.00	65405.00	15245.00	72359.00	61935.00	216330.00	54187.00
C3 H4 O2	211392.00	1154910.00	258367.00	702130.00	513478.00	196422.00	313450.00	230156.00	388896.00	308665.00	362530.00	321740.00	173273.00	409518.00	203397.00	219346.00	287087.00	268954.00	107937.00	262862.00	167906.00	336300.00	462764.00	553513.00	259757.00
Actinonin	104734.00	85398.00	105676.00	86182.00	100424.00	102871.00	97891.00	99123.00	101952.00	100370.00	103295.00	99014.00	98824.00	103523.00	116515.00	98876.00	109143.00	102201.00	101638.00	100875.00	98734.00	101427.00	99005.00	203720.00	104282.00
C9 H4 N O10 S	89632.00	15936.00	51745.00	107924.00	89342.00	248138.00	88513.00	227777.00	90257.00	222843.00	39092.00	169741.00	212305.00	127913.00	164468.00	233601.00	134598.00	214170.00	113739.00	196817.00	107134.00	189354.00	49793.00	89828.00	126609.00
7-Methylxanthine	910568.00	4676650.00	1281411.00	2329712.00	2549125.00	512377.00	1297435.00	832300.00	1693954.00	1335996.00	2294541.00	1417991.00	574162.00	2113802.00	594141.00	912302.00	833770.00	1095044.00	375343.00	1286479.00	833875.00	1529466.00	2457497.00	3173228.00	1324975.00
Oxaloglutarate Esi- 0.88400024	210329.00	227623.00	199241.00	309132.00	339213.00	198439.00	150764.00	234732.00	151512.00	251770.00	139668.00	248410.00	226165.00	244970.00	214235.00	200662.00	186112.00	235392.00	156140.00	223209.00	136121.00	251853.00	185786.00	322004.00	187370.00
C14 H26 O8 Esi- 6.046999	1.00	1.00	1.00	110571.00	1.00	39857.00	1.00	60822.00	1.00	105150.00	1.00	153037.00	1.00	91086.00	1.00	34869.00	1.00	85801.00	1.00	59024.00	1.00	104757.00	1.00	211366.00	56472.00
C9 H10 N2 O3	19946.00	241420.00	25500.00	188780.00	64480.00	28473.00	50534.00	41203.00	61972.00	57063.00	64661.00	67641.00	26627.00	73746.00	26367.00	29779.00	48211.00	42251.00	17022.00	42002.00	42637.00	62555.00	145485.00	155215.00	45701.00
Pyruvic acid Esi- 1.2400005	179376.00	298128.00	182662.00	362075.00	302593.00	177024.00	210862.00	190877.00	227456.00	234197.00	192663.00	225433.00	208165.00	236120.00	182488.00	169775.00	231339.00	230893.00	99090.00	196723.00	226998.00	229637.00	388586.00	300528.00	189709.00
C3 H4 N3	20978.00	231817.00	23795.00	152081.00	61598.00	29266.00	38419.00	43145.00	52728.00	55807.00	43752.00	50194.00	34590.00	57311.00	41887.00	25745.00	65686.00	47407.00	23124.00	39185.00	62745.00	51404.00	143005.00	117407.00	36059.00
Pancratistatin Esi- 1.5289997	1.00	210654.00	12370.00	186763.00	29675.00	16464.00	27048.00	25402.00	37744.00	42705.00	40247.00	57423.00	12699.00	26489.00	11484.00	22413.00	1.00	40258.00	1.00	28075.00	35307.00	39313.00	129237.00	94315.00	34474.00
Salicylic acid Esi- 5.671002	35651.00	73075.00	38010.00	93859.00	95316.00	50362.00	41958.00	48270.00	44417.00	67411.00	36991.00	39353.00	59943.00	36621.00	65424.00	45877.00	79125.00	75392.00	48211.00	48179.00	235794.00	37529.00	80058.00	42015.00	30648.00
Formimino-L-glutamic acid	69435.00	274150.00	74274.00	201019.00	125522.00	50532.00	90445.00	71360.00	93459.00	110457.00	74290.00	94145.00	54352.00	137243.00	74878.00	58580.00	151165.00	99384.00	56338.00	81825.00	80730.00	99813.00	137893.00	191702.00	74727.00
C29 H47 N O10 S	28856.00	209576.00	35479.00	218282.00	101899.00	30726.00	57606.00	47224.00	75331.00	69193.00	69495.00	71422.00	24024.00	82750.00	29179.00	30059.00	41086.00	62026.00	16002.00	53374.00	35792.00	91495.00	127650.00	200524.00	46797.00
C15 H17 N3 O4	27555.00	199816.00	23991.00	173685.00	62316.00	18885.00	42966.00	23583.00	55986.00	31544.00	71033.00	36268.00	20116.00	53741.00	18134.00	20163.00	29973.00	25634.00	15560.00	21726.00	26374.00	36553.00	71694.00	102081.00	41222.00
Deidaclin	10894.00	100772.00	8328.00	49366.00	15577.00	10997.00	11015.00	13802.00	16323.00	18232.00	1.00	18313.00	114771.00	16845.00	205347.00	1.00	127660.00	10307.00	33233.00	9059.00	47019.00	14217.00	87528.00	29511.00	8519.00
C6 H4 N O7 S2	236684.00	27616.00	174679.00	54675.00	210147.00	103741.00	115351.00	75198.00	114100.00	48810.00	60492.00	41924.00	140676.00	41820.00	165070.00	63622.00	129701.00	84415.00	100449.00	48221.00	111256.00	38772.00	43681.00	34320.00	56652.00
3-Methoxy-4-Hydroxyphenylglycol Sulfate	170908.00	105086.00	183973.00	124106.00	176754.00	91513.00	99716.00	135091.00	93722.00	131588.00	80897.00	152629.00	77905.00	171606.00	93602.00	141981.00	156046.00	148199.00	88204.00	150040.00	109028.00	181753.00	86745.00	217665.00	184551.00
6-keto PGE1	34696.00	181659.00	41544.00	105361.00	81421.00	1.00	66035.00	8180.00	177982.00	1.00	202494.00	13754.00	25428.00	13222.00	33926.00	1.00	42993.00	1.00	13014.00	1.00	33251.00	1.00	118939.00	1.00	1.00
N2,N2-Dimethylguanosine	16031.00	205702.00	22583.00	195144.00	47020.00	25665.00	29432.00	34874.00	50446.00	29376.00	68148.00	54245.00	8826.00	59341.00	18734.00	13327.00	26893.00	43473.00	14646.00	29421.00	26018.00	48963.00	91651.00	128391.00	34648.00
8-C-Glucosylnaringenin	20745.00	153967.00	23126.00	184544.00	61082.00	16671.00	41829.00	18150.00	41010.00	16419.00	31480.00	12629.00	12396.00	1.00	10646.00	1.00	15462.00	1.00	9659.00	1.00	25505.00	1.00	105314.00	1.00	1.00
C9 H15 O4	1.00	251887.00	1.00	128802.00	1.00	1.00	13642.00	1.00	18650.00	13197.00	17488.00	28549.00	1.00	30637.00	1.00	1.00	1.00	13095.00	7165.00	19123.00	19670.00	23521.00	198974.00	52046.00	13821.00
2,7-Anhydro-alpha-N-acetylneuraminic acid	25470.00	189061.00	32751.00	142958.00	63419.00	30452.00	45813.00	38671.00	63807.00	57607.00	73111.00	61062.00	25458.00	69639.00	28113.00	26556.00	42266.00	42647.00	21215.00	40580.00	33949.00	59890.00	72617.00	103953.00	41238.00
C8 H16 O4 S	17172.00	120389.00	14555.00	38923.00	23968.00	8744.00	25512.00	11413.00	53196.00	14687.00	44624.00	22701.00	1.00	37337.00	12981.00	8650.00	61107.00	12512.00	28714.00	15793.00	96013.00	24961.00	221063.00	58328.00	15850.00
3'-Sialyllactose	19723.00	231035.00	22289.00	128679.00	39339.00	19874.00	31068.00	23545.00	44075.00	31402.00	74698.00	34337.00	18127.00	60037.00	14703.00	16271.00	23648.00	22420.00	12468.00	25885.00	19674.00	34552.00	79201.00	86321.00	31056.00
C19 H34 O9	1.00	182513.00	1.00	65771.00	16154.00	1.00	8899.00	1.00	6731.00	8407.00	1.00	11816.00	1.00	16031.00	1.00	8796.00	9630.00	9136.00	1.00	1.00	7299.00	11444.00	94776.00	25527.00	10398.00
Dihydropteridine Esi- 1.2540004	149580.00	1028946.00	177789.00	799439.00	371157.00	346368.00	389497.00	618496.00	733687.00	940279.00	482398.00	999979.00	213356.00	1124803.00	219506.00	535838.00	505464.00	757906.00	221564.00	812033.00	368078.00	1008483.00	710651.00	1741772.00	781250.00
1,2-Dihydroxy-3-keto-5-methylthiopentene	86326.00	171937.00	97860.00	133024.00	196008.00	51405.00	82498.00	86628.00	157720.00	87824.00	198337.00	122854.00	91549.00	174222.00	80646.00	59750.00	73750.00	66182.00	50429.00	77736.00	61750.00	118213.00	123533.00	203498.00	96439.00
C8 H10 O5 S	1.00	162290.00	1.00	212004.00	10738.00	42800.00	11307.00	59450.00	26216.00	74151.00	47473.00	68305.00	32380.00	48248.00	37057.00	19640.00	39156.00	23545.00	15009.00	19835.00	25288.00	25666.00	60379.00	46523.00	16862.00
2-Hydroxy-2,4-pentadienoate	109274.00	263487.00	100100.00	181461.00	198773.00	76843.00	122034.00	78360.00	153565.00	77960.00	153316.00	80917.00	95363.00	85093.00	99649.00	37299.00	117228.00	86967.00	49554.00	72398.00	121621.00	93588.00	214142.00	128813.00	74388.00
C26 H36 N3 O9	27863.00	182834.00	33295.00	241310.00	69990.00	32021.00	43353.00	48845.00	52867.00	56761.00	69088.00	52700.00	25097.00	61629.00	26575.00	30358.00	35383.00	47265.00	11428.00	40311.00	26409.00	61997.00	73746.00	113052.00	41961.00
C6 H7 N O8	15130.00	163078.00	23242.00	219027.00	43398.00	27365.00	62476.00	40453.00	96108.00	48835.00	100558.00	52547.00	30529.00	67381.00	25560.00	26056.00	23962.00	26250.00	20874.00	32991.00	41547.00	53856.00	129284.00	83651.00	35714.00
15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate Esi- 4.2809987	1.00	133554.00	1.00	48115.00	6410.00	1.00	1.00	11609.00	1.00	13165.00	1.00	14952.00	1.00	17295.00	8860.00	8633.00	12022.00	1.00	1.00	8063.00	7948.00	16654.00	181904.00	34053.00	14856.00
C24 H45 N5 O7	168591.00	161720.00	177617.00	161216.00	165552.00	176978.00	166803.00	162498.00	177421.00	160890.00	167233.00	169820.00	175535.00	160544.00	169561.00	165110.00	163900.00	169429.00	175639.00	171631.00	167392.00	173550.00	147997.00	195895.00	172180.00
2,3-dihydroxy-3-methylbutyric acid Esi- 1.5309993	21972.00	448740.00	28545.00	328277.00	74749.00	82339.00	102967.00	171598.00	357819.00	311898.00	118296.00	292456.00	1.00	441242.00	108435.00	134208.00	93277.00	239157.00	23062.00	233283.00	78290.00	367148.00	230535.00	797744.00	160399.00
C5 H6 N3 O4	79079.00	403910.00	70661.00	478064.00	112309.00	96905.00	1.00	117478.00	167179.00	175142.00	145271.00	116621.00	93800.00	158525.00	110404.00	125272.00	1.00	171093.00	51926.00	137597.00	57158.00	150820.00	333728.00	223936.00	101561.00
C15 H18 O10	9003.00	179143.00	10034.00	157377.00	22515.00	20219.00	13953.00	32446.00	21934.00	49065.00	32133.00	61594.00	8257.00	93347.00	11704.00	42616.00	15359.00	75693.00	1.00	63122.00	15361.00	89951.00	56195.00	197012.00	58601.00
C22 H30 N4 O2 S	21980.00	158676.00	29255.00	215117.00	62511.00	29486.00	37401.00	45527.00	45737.00	58028.00	54271.00	55432.00	20510.00	59338.00	24012.00	29968.00	34874.00	54185.00	11394.00	42377.00	30158.00	67722.00	97769.00	134551.00	41592.00
C12 H10 N10 O8	1.00	1.00	1.00	14640.00	1.00	1.00	93107.00	1.00	187591.00	1.00	84993.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
Isonocardicin C	23885.00	184667.00	31483.00	190058.00	66902.00	29186.00	40437.00	45891.00	53473.00	54365.00	54887.00	53357.00	21466.00	57125.00	25083.00	23697.00	34391.00	40376.00	13662.00	37412.00	28384.00	53989.00	92186.00	111886.00	33966.00
2-Methoxy-4-nitrophenol	65178.00	119645.00	69406.00	39163.00	128845.00	24754.00	77308.00	36060.00	163067.00	53160.00	59886.00	49062.00	44146.00	65850.00	42619.00	26548.00	57489.00	41272.00	38036.00	51390.00	76384.00	87643.00	143060.00	216583.00	57288.00
5alpha,17alpha-Pregn-2-en-20-yn-17-ol acetate	104928.00	110319.00	121622.00	114348.00	118778.00	105632.00	104507.00	109543.00	126970.00	111052.00	100317.00	108594.00	102936.00	100774.00	113724.00	123170.00	118143.00	125257.00	123444.00	119356.00	124572.00	120940.00	127513.00	115312.00	113095.00
Tentoxin	1.00	153880.00	1.00	64999.00	1.00	13335.00	1.00	20992.00	1.00	31389.00	1.00	29464.00	19869.00	36079.00	11091.00	13628.00	1.00	22856.00	1.00	21473.00	55885.00	28873.00	252429.00	65366.00	18495.00
Nigakihemiacetal A	16566.00	94038.00	18760.00	179204.00	49435.00	23814.00	26113.00	35678.00	26093.00	40923.00	26710.00	34554.00	17636.00	43291.00	19480.00	28328.00	29333.00	55218.00	10090.00	40498.00	19249.00	57564.00	45643.00	96622.00	37971.00
8-Oxocoformycin Esi- 3.1930006	240425.00	822168.00	277041.00	857441.00	475782.00	399418.00	297512.00	469602.00	388131.00	178626.00	587740.00	490743.00	89269.00	478812.00	220301.00	128524.00	310279.00	478597.00	201834.00	250230.00	274262.00	304038.00	494202.00	671076.00	305360.00
5-Acetylamino-6-formylamino-3-methyluracil	59486.00	122184.00	70256.00	124525.00	65512.00	89204.00	55700.00	127055.00	54198.00	219744.00	86351.00	250290.00	98231.00	451114.00	80481.00	271290.00	92771.00	266410.00	62842.00	329843.00	78142.00	333256.00	135264.00	446927.00	425785.00
2-Pyridyl hydroxymethane sulfonic acid Esi- 1.2560004	26638.00	66187.00	150705.00	35968.00	210614.00	34710.00	106086.00	38746.00	52637.00	44432.00	14202.00	37559.00	73224.00	43259.00	88833.00	32474.00	72788.00	27882.00	51313.00	43681.00	45769.00	43773.00	68884.00	59770.00	37107.00
C11 H10 N4 O6	1.00	299651.00	1.00	126867.00	105361.00	1.00	22835.00	1.00	20181.00	1.00	36773.00	1.00	1.00	9486.00	1.00	1.00	1.00	1.00	1.00	1.00	16103.00	1.00	111284.00	30393.00	1.00
C18 H22 O10	1.00	180560.00	1.00	127710.00	1.00	1.00	7770.00	1.00	1.00	1.00	11651.00	13873.00	1.00	13154.00	1.00	1.00	1.00	1.00	1.00	1.00	9337.00	1.00	177282.00	27041.00	1.00
C28 H36 O2	237292.00	238439.00	306539.00	300273.00	163221.00	179119.00	270354.00	168735.00	292590.00	287577.00	293368.00	283551.00	289988.00	162612.00	296326.00	293556.00	268746.00	267850.00	290109.00	295009.00	258986.00	258363.00	164302.00	278657.00	179398.00
Nicotinuric acid	22872.00	203985.00	26877.00	145015.00	60798.00	23992.00	52635.00	33655.00	70949.00	46465.00	51178.00	55811.00	25149.00	65569.00	32494.00	22669.00	66945.00	27774.00	22190.00	27654.00	36120.00	44827.00	102113.00	114710.00	39399.00
4-Nitroaniline Esi- 2.778	175617.00	847930.00	171186.00	74960.00	358658.00	1.00	207950.00	239289.00	333948.00	1.00	380739.00	273478.00	1.00	311553.00	1.00	1.00	226674.00	263122.00	114207.00	134334.00	213044.00	314785.00	527806.00	327435.00	237015.00
Perindopril	13881.00	139581.00	13816.00	139484.00	29164.00	19910.00	80658.00	26876.00	179464.00	41821.00	96830.00	65731.00	15809.00	71951.00	36055.00	20807.00	54981.00	39512.00	12395.00	38174.00	21766.00	55902.00	103617.00	171151.00	36440.00
C5 H4 O6 S Esi- 1.343	975489.00	103524.00	696139.00	186832.00	669907.00	109159.00	170335.00	183474.00	2579754.00	239628.00	1199314.00	257325.00	197267.00	333655.00	27513.00	137101.00	41128.00	211800.00	514544.00	205734.00	592731.00	274646.00	328949.00	480550.00	209846.00
C9 H15 N O5 S	17150.00	109265.00	33485.00	53057.00	218945.00	35279.00	129928.00	23529.00	188459.00	10938.00	68788.00	8750.00	27998.00	8741.00	51161.00	16476.00	73491.00	1.00	24436.00	1.00	54701.00	1.00	115911.00	16498.00	1.00
C9 H5 N4 O3	39082.00	154512.00	41923.00	194354.00	114704.00	47450.00	96819.00	62043.00	92601.00	104072.00	75264.00	133943.00	39990.00	135673.00	38452.00	54736.00	43586.00	50004.00	27931.00	50675.00	53516.00	88073.00	142000.00	228575.00	76081.00
C21 H18 O10	20127.00	74770.00	49289.00	63111.00	53668.00	1.00	18574.00	1.00	18155.00	1.00	24671.00	1.00	21256.00	1.00	28021.00	1.00	44336.00	1.00	19517.00	1.00	43510.00	1.00	174443.00	1.00	1.00
Nigakilactone F	15030.00	40345.00	14188.00	170141.00	20270.00	20502.00	9050.00	26168.00	1.00	22110.00	10805.00	10747.00	14890.00	48597.00	25156.00	65320.00	16635.00	35062.00	1.00	30296.00	1.00	33692.00	9931.00	24996.00	82578.00
C14 H12 N3 O7 S2 Esi- 4.9759984	1.00	2405682.00	1.00	2796284.00	7784.00	257309.00	6881.00	531267.00	45809.00	785121.00	261130.00	788289.00	101920.00	745104.00	124792.00	229469.00	161292.00	412268.00	28305.00	336925.00	98651.00	549950.00	708147.00	1301664.00	424745.00
C9 H5 N4 O4	15005.00	197960.00	18469.00	161585.00	28087.00	17623.00	30368.00	30958.00	37725.00	43684.00	29590.00	53686.00	19136.00	53184.00	23805.00	26739.00	28237.00	31485.00	15063.00	28895.00	31078.00	36140.00	59120.00	68064.00	31658.00
Embelin	178274.00	176226.00	170416.00	171455.00	169140.00	176787.00	168225.00	189606.00	171743.00	162478.00	171937.00	179008.00	166474.00	170176.00	163959.00	169588.00	169172.00	172978.00	190843.00	169003.00	171926.00	172795.00	173124.00	177622.00	176047.00
C8 H7 N O4 S Esi- 4.541	11790.00	297991.00	18766.00	207171.00	56679.00	25236.00	53166.00	40360.00	70736.00	60792.00	69024.00	68638.00	21856.00	81954.00	30467.00	41006.00	45112.00	59074.00	40404.00	44673.00	108698.00	62420.00	350538.00	140729.00	56232.00
C5 H6 O6 S Esi- 1.7120006	1.00	226985.00	1.00	127986.00	29146.00	1.00	97767.00	17731.00	88412.00	24650.00	59268.00	87633.00	1.00	91875.00	18959.00	1.00	1.00	18901.00	99322.00	55575.00	84532.00	78711.00	268944.00	173598.00	54497.00
L-2-Amino-6-oxoheptanedioate	12789.00	206089.00	24007.00	171036.00	76316.00	27404.00	36686.00	54845.00	58900.00	81605.00	65120.00	83058.00	25952.00	95296.00	25110.00	31421.00	43039.00	58507.00	11164.00	61070.00	30744.00	89276.00	106519.00	203161.00	58693.00
2-oxo-3-methylvaleric acid	1.00	67677.00	1.00	90778.00	15418.00	1.00	20234.00	37409.00	49361.00	18961.00	12445.00	26198.00	6827.00	23130.00	8929.00	14783.00	42072.00	53571.00	1.00	14629.00	1.00	21107.00	39012.00	50155.00	18033.00
Dithioerythritol	15830.00	203490.00	18010.00	94785.00	64206.00	12726.00	41948.00	18134.00	68203.00	26650.00	78477.00	27928.00	14243.00	35987.00	13169.00	8995.00	23835.00	14935.00	9622.00	13483.00	22365.00	20518.00	86627.00	59843.00	11557.00
C11 H8 N4 O3 S Esi- 4.6230006	1.00	40809.00	1.00	227900.00	10747.00	81295.00	1.00	143267.00	1.00	166719.00	1.00	632174.00	1.00	834115.00	1.00	105454.00	1.00	126500.00	1.00	538683.00	1.00	701587.00	16559.00	1263612.00	564776.00
5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene	8516.00	116064.00	11472.00	187496.00	13810.00	13973.00	1.00	24078.00	1.00	20769.00	1.00	21791.00	1.00	24664.00	1.00	10990.00	19712.00	9649.00	1.00	13323.00	6687.00	23345.00	79658.00	51854.00	21869.00
Xanthine	42057.00	150970.00	43009.00	191467.00	67572.00	65081.00	53335.00	75977.00	70112.00	72422.00	121250.00	80309.00	40151.00	80489.00	43401.00	55705.00	46048.00	71490.00	32188.00	75893.00	48282.00	90620.00	85412.00	115672.00	66004.00
C24 H17 N2 O5	1.00	78880.00	1.00	31949.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	18647.00	1.00	56460.00	1.00	18342.00	1.00	86432.00	1.00	180835.00	1.00	1.00
Fisetin 8-C-glucoside Esi- 5.675001	1.00	97409.00	1.00	13614.00	8443.00	1.00	1.00	1.00	1.00	1.00	1.00	12002.00	1.00	9902.00	1.00	1.00	1.00	1.00	9167.00	11996.00	41303.00	19917.00	331319.00	23323.00	13619.00
?-Glutamyl-?-aminobutyraldehyde Esi- 1.1329998	1.00	81017.00	1.00	33854.00	17796.00	1.00	1.00	24487.00	11380.00	50752.00	7577.00	57204.00	11365.00	80571.00	12261.00	23666.00	13184.00	46035.00	1.00	46807.00	18648.00	67869.00	58408.00	197964.00	48503.00
C9 H13 N O4 S	1.00	555067.00	1.00	380986.00	1.00	34439.00	1.00	41428.00	1.00	122793.00	1.00	124908.00	37655.00	151911.00	41224.00	78243.00	42192.00	107715.00	29044.00	93199.00	76881.00	59710.00	248794.00	201446.00	93954.00
(R)-Mevalonic acid	8667.00	84534.00	9958.00	65692.00	20704.00	29697.00	21863.00	53050.00	47669.00	74364.00	20423.00	95426.00	25903.00	108728.00	31288.00	37499.00	106253.00	65822.00	17086.00	59797.00	29011.00	86604.00	53188.00	273176.00	77044.00
C10 H6	35121.00	166088.00	36894.00	182212.00	71974.00	39902.00	49550.00	48397.00	60426.00	63146.00	68039.00	62995.00	35189.00	65776.00	33109.00	33622.00	41705.00	54695.00	16666.00	47861.00	44764.00	53551.00	97232.00	91990.00	46796.00
C18 H30 O10	85227.00	184143.00	99245.00	60567.00	70779.00	42813.00	148114.00	62659.00	218553.00	121395.00	56050.00	125811.00	112355.00	142979.00	113221.00	46512.00	197459.00	74874.00	46109.00	79258.00	47128.00	87286.00	114358.00	264915.00	81355.00
C12 H16 O9	133722.00	185077.00	62427.00	80466.00	50081.00	1.00	39955.00	13997.00	43454.00	28862.00	18517.00	48866.00	9468.00	54833.00	10536.00	12536.00	20317.00	26679.00	19322.00	34908.00	41329.00	49833.00	119562.00	121541.00	37781.00
C8 H5 N O3 Esi- 5.388	1.00	202619.00	1.00	149980.00	9112.00	12133.00	10743.00	14884.00	20756.00	22236.00	22623.00	26730.00	1.00	33936.00	9452.00	15091.00	9041.00	13443.00	1.00	10320.00	13968.00	15780.00	35310.00	33718.00	12015.00
C23 H29 N O9 Esi- 6.2460012	8670.00	125204.00	11639.00	157933.00	25194.00	12293.00	14636.00	21251.00	18602.00	19702.00	21589.00	21993.00	1.00	18661.00	1.00	1.00	14536.00	7238.00	1.00	7728.00	18234.00	12317.00	76263.00	19969.00	1.00
Bz-Arg-OEt	1.00	176083.00	1.00	163388.00	16677.00	25880.00	24356.00	49280.00	34804.00	73098.00	47105.00	67318.00	12239.00	72128.00	15596.00	29120.00	28239.00	49099.00	9873.00	49096.00	22911.00	70954.00	68322.00	166617.00	45486.00
Succinic acid	79634.00	98934.00	78722.00	156655.00	137760.00	57992.00	43709.00	82382.00	43431.00	236502.00	32540.00	48824.00	138863.00	47293.00	1.00	162945.00	96110.00	54345.00	19301.00	105911.00	62858.00	121475.00	51385.00	62466.00	44883.00
C7 H8 O6 S Esi- 2.9609993	12748.00	87183.00	51006.00	164826.00	68512.00	11232.00	26024.00	56978.00	21412.00	60492.00	33552.00	92327.00	1.00	104733.00	20943.00	45447.00	78026.00	33936.00	38928.00	58198.00	53756.00	105993.00	94530.00	196403.00	87803.00
C7 H8 N3 O4 S	18860.00	179278.00	19998.00	38785.00	52944.00	25068.00	17250.00	36945.00	12940.00	55981.00	1.00	54361.00	136820.00	63905.00	107430.00	29861.00	78340.00	42443.00	10999.00	38671.00	22486.00	49195.00	152290.00	110466.00	44653.00
C13 H15 N O5	23733.00	94654.00	13227.00	102890.00	25736.00	17871.00	14614.00	35759.00	23757.00	177823.00	28517.00	39260.00	104434.00	34695.00	37759.00	97421.00	31370.00	25763.00	1.00	58864.00	17061.00	49627.00	41883.00	61492.00	23122.00
de-Hypoxanthine futalosine	1.00	115349.00	1.00	64197.00	1.00	24250.00	1.00	37767.00	1.00	61054.00	1.00	62928.00	28476.00	81947.00	24278.00	33121.00	28095.00	52666.00	1.00	50903.00	8416.00	62055.00	109747.00	169316.00	57660.00
C14 H15 N9 O2 S	7728.00	174077.00	10367.00	111334.00	50098.00	1.00	33851.00	9847.00	71920.00	17506.00	109156.00	23411.00	9737.00	30558.00	9226.00	1.00	15991.00	8631.00	1.00	8432.00	12700.00	16124.00	69028.00	46030.00	9470.00
C49 H64 O3	193579.00	197349.00	189381.00	122939.00	192341.00	223379.00	203600.00	194024.00	215222.00	135453.00	214155.00	136163.00	132812.00	72309.00	212478.00	70202.00	213325.00	136146.00	191385.00	127064.00	125184.00	156999.00	73623.00	206081.00	217329.00
C16 H26 O9	1.00	120460.00	1.00	77655.00	1.00	23462.00	1.00	47012.00	1.00	71128.00	1.00	74364.00	38359.00	96547.00	33427.00	43987.00	28612.00	69329.00	16375.00	58565.00	43365.00	89551.00	148540.00	184943.00	59648.00
1-Carbapen-2-em-3-carboxylic acid	9357.00	186865.00	13332.00	89632.00	76498.00	11753.00	52348.00	15771.00	79998.00	19856.00	49550.00	21314.00	16392.00	21455.00	20646.00	8241.00	34270.00	16276.00	14832.00	13444.00	62612.00	19435.00	167963.00	41938.00	14004.00
C10 H9 N5 O S	1.00	109448.00	1.00	23752.00	1.00	75465.00	1.00	104601.00	1.00	90861.00	9963.00	118976.00	165033.00	84953.00	126579.00	148370.00	43850.00	78324.00	94567.00	129800.00	193740.00	111584.00	218221.00	182072.00	143784.00
(R)-Lactate Esi- 0.90500015 :7	3659665.00	18400000.00	5233241.00	11500000.00	11000000.00	2169219.00	2997806.00	2161134.00	4690809.00	4345117.00	6687937.00	3234582.00	2709197.00	5610415.00	2209207.00	2958595.00	3175750.00	2715985.00	803267.00	3384569.00	2043475.00	3531017.00	8160146.00	8678877.00	2421305.00
3,4-Dihydroxybenzylamine	44224.00	396908.00	65213.00	361158.00	146130.00	53167.00	83505.00	74162.00	128166.00	101762.00	142279.00	98284.00	50516.00	105838.00	113745.00	46252.00	87349.00	67928.00	28898.00	69126.00	82435.00	98540.00	196932.00	197412.00	65662.00
4-Pyridoxic acid Esi- 0.95000035	12942.00	145671.00	15712.00	83426.00	48042.00	15196.00	48887.00	29535.00	60936.00	28789.00	48168.00	39928.00	15048.00	39199.00	18958.00	17821.00	29397.00	21351.00	24993.00	23527.00	43769.00	40404.00	88302.00	68712.00	29755.00
Gentisic acid Esi- 3.4069993	1.00	60573.00	7450.00	95579.00	20707.00	8083.00	11726.00	27686.00	22977.00	47649.00	22766.00	67284.00	1.00	92387.00	7648.00	38639.00	9470.00	70889.00	1.00	60339.00	9867.00	88259.00	21146.00	191807.00	65599.00
6-Sulfatoxymelatonin	1.00	9967.00	1.00	44748.00	1.00	26507.00	1.00	40788.00	1.00	64528.00	1.00	62934.00	1.00	89409.00	1.00	30849.00	1.00	51909.00	1.00	47291.00	1.00	75824.00	1.00	171777.00	51924.00
C3 H2 N4 S Esi- 0.8630004	80850.00	1392432.00	122792.00	827480.00	208773.00	111789.00	170208.00	185105.00	272316.00	250582.00	487927.00	296029.00	101803.00	421142.00	105350.00	124245.00	164854.00	169248.00	83056.00	214805.00	133784.00	317597.00	592621.00	779747.00	244266.00
Uracil Esi- 1.2659999	27490.00	268207.00	46796.00	265046.00	90322.00	71862.00	83866.00	74705.00	29568.00	91851.00	98913.00	92901.00	40781.00	89634.00	47098.00	46187.00	70528.00	58225.00	81984.00	61057.00	130506.00	78713.00	257197.00	149429.00	58532.00
C11 H12 O6 S	16056.00	134965.00	17210.00	166358.00	29871.00	24902.00	23334.00	17501.00	51230.00	20925.00	71223.00	18794.00	32958.00	9586.00	36711.00	1.00	48608.00	1.00	22146.00	1.00	48974.00	1.00	108370.00	1.00	1.00
C4 H6 O3 S	13899.00	219379.00	17445.00	102655.00	75550.00	11867.00	42351.00	17956.00	77837.00	25487.00	77988.00	26162.00	13879.00	39334.00	15788.00	8282.00	25349.00	14913.00	9406.00	15918.00	20674.00	23142.00	92249.00	71263.00	13867.00
Myristic acid	9880.00	12295.00	8357.00	10804.00	11621.00	11724.00	11669.00	13787.00	11697.00	11347.00	10792.00	10957.00	10167.00	12787.00	12531.00	12105.00	11998.00	13545.00	11727.00	13599.00	10060.00	9034.00	9971.00	9678.00	10541.00
C9 H8 N3 S	32261.00	157720.00	41460.00	236439.00	67462.00	44364.00	41352.00	60069.00	63401.00	97879.00	68360.00	98143.00	28237.00	125660.00	37525.00	53009.00	71000.00	76255.00	11282.00	88630.00	44631.00	107686.00	130540.00	186596.00	80147.00
C17 H27 N3 O8 S	1.00	105010.00	1.00	153318.00	6145.00	1.00	1.00	1.00	9071.00	1.00	10971.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11519.00	10875.00	1.00
Homovanillin	31373.00	140210.00	41397.00	165268.00	122361.00	28584.00	78985.00	69643.00	58837.00	65830.00	43088.00	84516.00	39998.00	80214.00	42703.00	45613.00	82324.00	40131.00	42392.00	61478.00	75425.00	103931.00	200125.00	137654.00	77814.00
C17 H22 N2 O7	17083.00	155215.00	19421.00	148785.00	54947.00	21230.00	30593.00	29422.00	40753.00	39364.00	52364.00	43572.00	17504.00	50347.00	18827.00	18509.00	25316.00	31939.00	10644.00	29961.00	22553.00	42875.00	72234.00	97013.00	28647.00
Landomycin H	26269.00	115478.00	33168.00	154608.00	70019.00	30819.00	43924.00	48112.00	51988.00	63030.00	52094.00	65024.00	24416.00	63812.00	28763.00	29089.00	36294.00	52479.00	11677.00	49665.00	21448.00	68030.00	75032.00	119693.00	44137.00
C9 H10 O7 S	1.00	112761.00	18254.00	141951.00	36904.00	1.00	52146.00	11238.00	58026.00	34093.00	52974.00	60158.00	1.00	64343.00	1.00	14614.00	16037.00	50827.00	21882.00	37302.00	47465.00	44405.00	93202.00	84622.00	37545.00
1,2-Dihydroxyfluorene	39236.00	32159.00	34675.00	40199.00	23677.00	30068.00	23936.00	50493.00	32378.00	22398.00	56068.00	44939.00	30934.00	35717.00	57043.00	29189.00	44694.00	40409.00	27996.00	48804.00	168220.00	67265.00	27520.00	61175.00	10585.00
C30 H58 N6 O2	5921.00	1.00	1.00	6340.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	6445.00	6224.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
C18 H22 N7 O4	18497.00	146137.00	20293.00	59563.00	49730.00	1.00	27102.00	11091.00	26967.00	12280.00	24773.00	21873.00	25899.00	28162.00	13570.00	13364.00	33737.00	12965.00	17668.00	12469.00	36696.00	15974.00	163665.00	41473.00	16523.00
C12 H24 N2 O4 S	7543.00	164531.00	6857.00	112694.00	19650.00	9556.00	17614.00	16735.00	31569.00	17195.00	73093.00	21402.00	1.00	27265.00	10167.00	8333.00	11215.00	18239.00	1.00	15754.00	11893.00	29105.00	52443.00	64179.00	18646.00
Succinic acid semialdehyde Esi- 1.2400005	76045.00	182447.00	63263.00	266938.00	171635.00	74397.00	138861.00	81995.00	168010.00	208279.00	139377.00	215756.00	79575.00	232181.00	68622.00	88555.00	150298.00	136973.00	55900.00	124655.00	119224.00	153958.00	221815.00	257380.00	96584.00
2-Butyne-1,4-diol	80417.00	270966.00	98088.00	192362.00	149923.00	89634.00	83373.00	81972.00	206964.00	107921.00	111817.00	142095.00	82134.00	176353.00	82453.00	107483.00	124269.00	102772.00	65292.00	103583.00	66383.00	145428.00	245390.00	182305.00	116816.00
Coniferin	1.00	70733.00	1.00	114247.00	32275.00	34891.00	13098.00	57069.00	18663.00	86106.00	18892.00	74767.00	54570.00	85550.00	29684.00	35367.00	1.00	63378.00	19503.00	52178.00	46964.00	80917.00	144449.00	167720.00	50967.00
3-Hydroxyisobutyric acid Esi- 2.4209998	152001.00	561724.00	73191.00	1156156.00	302653.00	188314.00	178388.00	240210.00	168099.00	304050.00	172455.00	248911.00	163148.00	373064.00	148451.00	252026.00	222192.00	372057.00	48738.00	257030.00	167430.00	340215.00	342084.00	563378.00	236458.00
(5-Phenyl-1,2,4-triazol-3-yl)urea	27800.00	180257.00	28455.00	187310.00	62073.00	39439.00	39609.00	56411.00	55787.00	73095.00	74159.00	83720.00	35334.00	84890.00	41830.00	40547.00	49165.00	70563.00	18550.00	61265.00	41034.00	80060.00	105426.00	147191.00	60516.00
Hypoxylone	1.00	158852.00	1.00	124193.00	1.00	1.00	11854.00	1.00	18129.00	7847.00	23662.00	19648.00	1.00	22065.00	1.00	1.00	1.00	9754.00	1.00	10773.00	7031.00	19368.00	50665.00	75799.00	13187.00
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic a	19809.00	173353.00	23447.00	101138.00	46949.00	26206.00	27292.00	42937.00	70190.00	67998.00	55128.00	85112.00	21139.00	100548.00	37908.00	36989.00	55952.00	46700.00	23466.00	43715.00	49453.00	65820.00	107685.00	139566.00	44645.00
(+)-Iridodial	1.00	59754.00	1.00	27951.00	1.00	30491.00	1.00	54217.00	1.00	84912.00	1.00	88232.00	70458.00	103111.00	33688.00	43688.00	13185.00	59180.00	1.00	67232.00	40774.00	90989.00	104334.00	174080.00	68081.00
C5 H4 O9	1.00	49991.00	1.00	24864.00	25532.00	30026.00	18940.00	42236.00	18496.00	59069.00	1.00	41723.00	41179.00	40243.00	37099.00	45044.00	55378.00	47095.00	18207.00	55168.00	25659.00	98854.00	57457.00	145910.00	52404.00
m-Cresol Esi- 4.9770007	42054.00	158669.00	57974.00	187641.00	10461.00	36771.00	9639.00	50375.00	19146.00	68730.00	43688.00	73492.00	25764.00	60739.00	30333.00	31449.00	34562.00	41689.00	15095.00	39344.00	28017.00	54456.00	81624.00	105232.00	41455.00
C7 H8 O6 S Esi- 4.6269994	7100.00	110232.00	13176.00	73921.00	41663.00	1.00	84405.00	9915.00	97754.00	32016.00	54590.00	48916.00	1.00	75057.00	1.00	12825.00	1.00	43928.00	7799.00	24609.00	24459.00	38630.00	80874.00	128868.00	33789.00
L-beta-aspartyl-L-phenylalanine Esi- 3.717001	10291.00	168048.00	14417.00	114084.00	31068.00	15590.00	19251.00	18948.00	28327.00	19057.00	46905.00	20238.00	16113.00	17155.00	21666.00	1.00	36781.00	11638.00	13186.00	8156.00	24491.00	11078.00	71412.00	29195.00	11245.00
N?-Acetyl-L-glutamine	62152.00	182456.00	65024.00	180117.00	100239.00	49979.00	89853.00	77166.00	90103.00	73052.00	84563.00	130684.00	47467.00	118227.00	48509.00	59450.00	81415.00	102704.00	35692.00	100987.00	67537.00	112829.00	141038.00	187425.00	95032.00
(R)-(+)-2-Pyrrolidone-5-carboxylic acid	38358.00	407720.00	49153.00	166480.00	108296.00	58600.00	73043.00	87835.00	111491.00	122963.00	119315.00	128339.00	49004.00	131902.00	63741.00	59011.00	75348.00	92639.00	28747.00	91556.00	67643.00	126776.00	196563.00	266747.00	85097.00
Maleamic acid	8968.00	182665.00	13843.00	102916.00	49865.00	11134.00	32548.00	173677.00	51429.00	36830.00	45217.00	40942.00	9322.00	50594.00	11484.00	12860.00	23306.00	31629.00	8977.00	34187.00	20506.00	44930.00	59878.00	96091.00	37806.00
Dopamine 3-O-sulfate Esi- 2.324	43611.00	257755.00	53340.00	165334.00	126008.00	63301.00	112537.00	98873.00	200929.00	154683.00	69519.00	185328.00	69302.00	199188.00	128205.00	76556.00	145031.00	124419.00	36913.00	121975.00	100851.00	148766.00	196132.00	276023.00	100608.00
5-Nitro-ortho-anisidine	17891.00	171200.00	18183.00	108837.00	51032.00	21371.00	31689.00	30446.00	43741.00	45614.00	34760.00	48569.00	17534.00	56736.00	23204.00	21445.00	42275.00	37455.00	16773.00	31157.00	33422.00	49889.00	90698.00	120487.00	32943.00
N-Acetyl-L-Histidine	20484.00	212605.00	25522.00	165478.00	71299.00	28085.00	41238.00	43685.00	60343.00	58602.00	55081.00	66266.00	23981.00	73521.00	25626.00	29871.00	44137.00	52636.00	16206.00	47250.00	33506.00	64181.00	88071.00	144752.00	45296.00
C13 H6 O S2	37562.00	134738.00	38482.00	138482.00	63410.00	48032.00	57399.00	53944.00	92026.00	56877.00	105442.00	63888.00	48166.00	66791.00	43150.00	42924.00	39394.00	63360.00	23242.00	53413.00	42833.00	68459.00	90795.00	84415.00	51029.00
C9 H16 N7 O6	14606.00	336205.00	24289.00	144846.00	63083.00	9487.00	21544.00	12368.00	39875.00	33731.00	70946.00	25862.00	7763.00	44372.00	8773.00	11649.00	40391.00	17852.00	6862.00	27434.00	40109.00	29350.00	143022.00	111257.00	15565.00
Butyl acrylate	50102.00	171074.00	48466.00	195814.00	80745.00	66609.00	131661.00	74123.00	148504.00	84201.00	85357.00	87218.00	68754.00	104333.00	78161.00	50087.00	114650.00	78767.00	48695.00	70371.00	66703.00	93837.00	116466.00	191126.00	75189.00
Psicofuranine	17737.00	55296.00	23682.00	159782.00	90682.00	21157.00	55692.00	33683.00	87057.00	71523.00	102595.00	77228.00	23043.00	118836.00	20933.00	25159.00	38814.00	49564.00	8234.00	48714.00	29457.00	85157.00	102769.00	135396.00	56095.00
Threonolactone	98567.00	85841.00	96890.00	176578.00	161061.00	77340.00	47775.00	106533.00	56158.00	266032.00	39831.00	58843.00	200250.00	37192.00	207466.00	199405.00	111559.00	57633.00	24004.00	121561.00	70062.00	141524.00	50286.00	67008.00	50522.00
C21 H28 O10	19318.00	145526.00	24266.00	145248.00	63429.00	19424.00	44868.00	31137.00	74757.00	41223.00	80383.00	50544.00	25261.00	56997.00	29376.00	24150.00	37346.00	33734.00	14175.00	34391.00	30139.00	51479.00	90254.00	113908.00	40161.00
Pyruvic acid Esi- 0.9810002	11425.00	120341.00	39967.00	354700.00	351461.00	31855.00	170898.00	44650.00	293326.00	173016.00	555789.00	334276.00	23036.00	443365.00	39841.00	14705.00	170340.00	188797.00	248273.00	267929.00	75940.00	311104.00	51899.00	693976.00	285429.00
C7 H6 N4 O	34981.00	247800.00	50124.00	82726.00	77601.00	262061.00	67781.00	113211.00	100949.00	190804.00	63451.00	203947.00	39808.00	255082.00	53199.00	112386.00	112255.00	188654.00	109651.00	206400.00	59325.00	243456.00	107464.00	457482.00	204357.00
C28 H42 O3	10191.00	1.00	1.00	6165.00	1.00	1.00	1.00	18072.00	1.00	1.00	7625.00	8212.00	1.00	1.00	1.00	1.00	15794.00	1.00	34150.00	1.00	1.00	1.00	7307.00	37289.00	1.00
Sesamex Esi- 6.1300015	121630.00	55417.00	143358.00	157964.00	44327.00	49929.00	72092.00	90637.00	62089.00	53027.00	42283.00	33706.00	37374.00	54644.00	34345.00	28970.00	71231.00	54848.00	39045.00	107613.00	38004.00	133075.00	87082.00	54824.00	96225.00
C5 H2 N Esi- 0.903	3751151.00	17800000.00	5281672.00	12000000.00	11500000.00	2187774.00	2969634.00	2153052.00	4789057.00	4162841.00	7084795.00	3274256.00	2782945.00	5617594.00	2273605.00	1906070.00	3329126.00	2590268.00	794446.00	3211825.00	2106825.00	3506627.00	8496954.00	9340795.00	2283975.00
3-Methyl-L-histidine	1.00	301928.00	1.00	131892.00	1.00	1.00	1.00	1.00	16534.00	1.00	15960.00	32209.00	1.00	31189.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	14922.00	121611.00	45315.00	1.00
C24 H35 N S	43006.00	42211.00	38908.00	63010.00	39270.00	42551.00	42486.00	40023.00	43271.00	38345.00	45828.00	40936.00	42283.00	41637.00	40497.00	42316.00	41456.00	40157.00	42470.00	41334.00	40989.00	37964.00	41014.00	43705.00	40229.00
N-Feruloylglycine Esi- 4.684	15212.00	229989.00	34405.00	265446.00	82771.00	19334.00	73279.00	72160.00	47359.00	77539.00	59354.00	114360.00	27614.00	135899.00	40869.00	41528.00	106500.00	47374.00	53104.00	91435.00	74311.00	154834.00	422561.00	306661.00	137923.00
2-Hydroxy-2,4-pentadienoate Esi- 0.9360004	103056.00	278976.00	96488.00	177702.00	124009.00	137968.00	127042.00	145611.00	149884.00	213333.00	131766.00	172380.00	75445.00	188357.00	87102.00	156960.00	105601.00	200191.00	79144.00	239211.00	98565.00	189416.00	132954.00	176310.00	151150.00
Lathyrine Esi- 1.0499997	1534252.00	148213.00	58808.00	93654.00	159875.00	90427.00	72009.00	98533.00	189018.00	134734.00	102509.00	60593.00	79665.00	67438.00	111672.00	1022805.00	3724556.00	42784.00	1809460.00	42785.00	346536.00	98005.00	357941.00	69352.00	56069.00
2-Hydroxyphenylacetic acid Esi- 4.912001	1.00	118345.00	11027.00	92165.00	31174.00	53875.00	12753.00	81286.00	24164.00	107133.00	27045.00	112371.00	14620.00	130344.00	21060.00	82789.00	30549.00	112388.00	9125.00	103512.00	21090.00	130585.00	63308.00	187222.00	116073.00
4-Nitroaniline Esi- 1.2410002	1080357.00	5302621.00	999268.00	4790940.00	2227246.00	874007.00	1546343.00	1425664.00	2154420.00	1986855.00	2081096.00	1924436.00	801894.00	2216065.00	853547.00	906355.00	1374309.00	1699435.00	275310.00	1361948.00	1083078.00	1981042.00	2675815.00	3539217.00	1356037.00
C16 H12 O8 S	21710.00	27347.00	50593.00	60073.00	47657.00	1.00	18790.00	1.00	8464.00	1.00	8549.00	1.00	25831.00	1.00	29289.00	1.00	33496.00	1.00	11754.00	1.00	39522.00	1.00	144986.00	1.00	1.00
Indoleacrylic acid	10328.00	110260.00	13424.00	143660.00	24860.00	35366.00	17954.00	48436.00	15292.00	69971.00	10977.00	61907.00	33505.00	86160.00	28155.00	45174.00	33527.00	82479.00	13810.00	62677.00	48901.00	69955.00	87296.00	131789.00	70508.00
C21 H13 N2 O3	1.00	125625.00	1.00	62548.00	1.00	9390.00	1.00	9995.00	1.00	7951.00	1.00	1.00	1.00	1.00	1.00	1.00	7782.00	1.00	1.00	1.00	26257.00	1.00	149338.00	1.00	1.00
L-Leucine	1.00	51710.00	1.00	59164.00	18381.00	1.00	13970.00	1.00	20090.00	14568.00	13675.00	16757.00	1.00	14929.00	1.00	1.00	16982.00	1.00	1.00	1.00	1.00	1.00	29121.00	28397.00	1.00
C8 H9 N O5 S Esi- 4.615	14394.00	96106.00	16767.00	118441.00	31584.00	38627.00	24179.00	77869.00	34610.00	128392.00	43436.00	137090.00	52816.00	91767.00	59072.00	51381.00	55798.00	56821.00	20789.00	52276.00	34720.00	81888.00	59126.00	159178.00	109265.00
C7 H10 N3 O7	27236.00	172249.00	30262.00	207392.00	53084.00	36692.00	71224.00	56139.00	89029.00	63300.00	90589.00	91247.00	28056.00	112383.00	41340.00	42561.00	41284.00	45731.00	28582.00	74983.00	55544.00	77503.00	136366.00	152064.00	68374.00
C3 H4 N2 O5 S	13975.00	86921.00	79522.00	70314.00	73641.00	60177.00	86384.00	75102.00	68465.00	1.00	44468.00	52975.00	100281.00	69710.00	68845.00	66733.00	20395.00	58984.00	70933.00	14997.00	115451.00	78972.00	79720.00	72375.00	70440.00
C7 H9 N4 O2	59611.00	50676.00	70626.00	31371.00	200635.00	17489.00	129635.00	20721.00	92062.00	24363.00	42841.00	30528.00	66681.00	32138.00	54190.00	20832.00	59001.00	23080.00	24352.00	23327.00	36928.00	26215.00	78653.00	46700.00	25517.00
C12 H12 N2 O8	36959.00	179243.00	46933.00	187044.00	67719.00	49201.00	61145.00	66084.00	74895.00	66675.00	95143.00	74876.00	39263.00	78758.00	51338.00	49055.00	58962.00	57866.00	34936.00	59311.00	58890.00	77941.00	132509.00	124859.00	63688.00
C5 H2 N2 O5	117446.00	103592.00	113039.00	127260.00	114766.00	96962.00	111095.00	119183.00	173749.00	94184.00	92687.00	89688.00	117974.00	76922.00	106803.00	112272.00	127867.00	119118.00	87920.00	113383.00	154129.00	122948.00	50358.00	52634.00	31195.00
15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate Esi- 4.5120006	1.00	191586.00	28975.00	131239.00	20790.00	9726.00	11577.00	13749.00	1.00	1.00	13233.00	18873.00	1.00	21079.00	10039.00	12000.00	1.00	13905.00	1.00	9570.00	10877.00	15119.00	96933.00	1.00	12381.00
6-Hydroxyindolelactate	12617.00	122118.00	11893.00	155394.00	12775.00	10725.00	1.00	32753.00	8288.00	37997.00	17789.00	54515.00	1.00	59475.00	10966.00	29534.00	19061.00	25340.00	11366.00	30969.00	17659.00	67635.00	91869.00	108646.00	45364.00
Aniracetam	1.00	81958.00	1.00	26694.00	19554.00	15025.00	27213.00	38334.00	58213.00	56227.00	31745.00	67244.00	61061.00	79330.00	43225.00	29918.00	30277.00	47592.00	1.00	42003.00	20595.00	65784.00	73319.00	155973.00	49596.00
C9 H3 N5 O2 S	12605.00	156970.00	20005.00	153907.00	45109.00	27224.00	35992.00	47384.00	57188.00	66712.00	53797.00	87227.00	20030.00	82672.00	21468.00	42700.00	30744.00	58164.00	23923.00	41085.00	56607.00	63793.00	145198.00	100603.00	50876.00
C6 H8 N3 O4	35756.00	88667.00	33107.00	165660.00	52932.00	33777.00	33340.00	44398.00	32763.00	57969.00	35733.00	49382.00	33447.00	54900.00	30380.00	28069.00	41508.00	45721.00	10257.00	34552.00	29911.00	47216.00	60455.00	98544.00	38707.00
D-4-Hydroxy-2-oxoglutarate	32744.00	77920.00	1.00	55225.00	1.00	18154.00	20937.00	22365.00	56568.00	10430.00	48955.00	28385.00	47798.00	53974.00	9660.00	59770.00	1.00	1.00	43243.00	46621.00	72074.00	35471.00	54689.00	185211.00	100379.00
C3 H2 N4 O4 S	12072.00	1.00	9611.00	11814.00	16751.00	10969.00	12431.00	14290.00	7569.00	1.00	16742.00	9563.00	18788.00	5897.00	9993.00	8986.00	10543.00	9223.00	14756.00	1.00	21758.00	8977.00	1.00	1.00	13069.00
C15 H14 O8 S	17871.00	117731.00	20503.00	137782.00	44258.00	18035.00	27711.00	26082.00	40128.00	30959.00	33486.00	28134.00	11526.00	24528.00	14048.00	8066.00	18447.00	11532.00	1.00	7477.00	20108.00	9957.00	65051.00	15114.00	1.00
D-(+)-Glyceraldehyde	1.00	1.00	1.00	11984.00	1.00	33664.00	1.00	51975.00	1.00	52148.00	1.00	62795.00	25788.00	66612.00	14326.00	38380.00	68778.00	65068.00	1.00	80278.00	1.00	46196.00	1.00	178923.00	46122.00
8-Epiiridotrial glucoside	1.00	61618.00	1.00	27848.00	1.00	1.00	1.00	14587.00	1.00	19559.00	1.00	27277.00	1.00	35054.00	19476.00	11070.00	22298.00	12370.00	1.00	14921.00	20613.00	18926.00	152448.00	49780.00	17937.00
C7 H4 O5	60166.00	189492.00	1.00	161616.00	30592.00	48835.00	87329.00	1.00	70188.00	21615.00	116585.00	30463.00	56694.00	48639.00	7302.00	48209.00	7846.00	23368.00	45867.00	35500.00	84837.00	43979.00	127564.00	74330.00	23555.00
(R)-(+)-2-Pyrrolidone-5-carboxylic acid Esi- 1.4679995	43082.00	451905.00	56143.00	448031.00	121959.00	62546.00	82534.00	94622.00	128694.00	134204.00	129096.00	141879.00	53873.00	145352.00	66424.00	62883.00	86941.00	103185.00	30873.00	100165.00	73464.00	141023.00	217893.00	295457.00	95414.00
C21 H18 O10 Esi- 5.0159993	21461.00	69452.00	42888.00	43854.00	53658.00	1.00	20309.00	1.00	17255.00	1.00	24922.00	1.00	15301.00	1.00	20577.00	1.00	43239.00	1.00	17544.00	1.00	35918.00	1.00	134793.00	1.00	1.00
C7 H8 O6 S Esi- 2.3629992	43343.00	230781.00	101583.00	301732.00	221547.00	32889.00	107631.00	111045.00	98497.00	109558.00	76874.00	169653.00	1.00	192855.00	52760.00	80226.00	149155.00	76126.00	70384.00	111230.00	84731.00	193126.00	130860.00	325986.00	158979.00
Tetradecanedioic acid	150161.00	148340.00	141536.00	141754.00	138751.00	135705.00	143970.00	142769.00	139043.00	136158.00	137799.00	129010.00	132184.00	127191.00	119962.00	124341.00	120410.00	119424.00	116642.00	113234.00	98560.00	95658.00	101531.00	108937.00	113960.00
C15 H22 N14 O2	25706.00	118437.00	27515.00	132422.00	51810.00	27936.00	34915.00	41299.00	36139.00	45088.00	36635.00	43301.00	23308.00	46338.00	27198.00	26543.00	34463.00	47151.00	11418.00	38338.00	28585.00	49242.00	1.00	79770.00	36546.00
C16 H26 O9 Esi- 5.5830016	1.00	46453.00	1.00	29356.00	16270.00	1.00	30195.00	1.00	20776.00	26288.00	14065.00	43005.00	75509.00	14819.00	142730.00	1.00	61274.00	47367.00	13917.00	13482.00	12709.00	18881.00	37795.00	38480.00	37821.00
DL-?-Lipoic Acid	15363.00	89748.00	24767.00	50021.00	56470.00	1.00	40726.00	1.00	30180.00	25902.00	34932.00	53573.00	31609.00	86928.00	14475.00	1.00	1.00	21027.00	10638.00	48316.00	45233.00	54731.00	120463.00	188432.00	47235.00
Paraldehyde	37063.00	178525.00	28428.00	253487.00	74437.00	37397.00	45267.00	55075.00	60804.00	68986.00	54536.00	71679.00	41062.00	52690.00	45352.00	38038.00	56975.00	64372.00	12873.00	51834.00	38382.00	23829.00	119219.00	123927.00	54180.00
C10 H20 O7	77094.00	237759.00	92695.00	60674.00	177604.00	42566.00	72163.00	98262.00	150570.00	162569.00	40549.00	162416.00	68301.00	176972.00	63142.00	90484.00	109095.00	137903.00	60947.00	132108.00	157569.00	174077.00	320528.00	319936.00	144795.00
C10 H10 O7 S	25239.00	73064.00	15599.00	48875.00	34961.00	30295.00	32653.00	40380.00	42439.00	72223.00	11789.00	76728.00	53240.00	76680.00	37726.00	23588.00	61656.00	47313.00	22596.00	48825.00	41047.00	63579.00	124490.00	163695.00	41228.00
C20 H30 N7 O7 S	153170.00	165747.00	145031.00	162538.00	152077.00	149184.00	149099.00	148236.00	154202.00	150365.00	154219.00	149870.00	151892.00	150003.00	146309.00	142828.00	146058.00	143277.00	147428.00	138536.00	148618.00	147084.00	155283.00	150062.00	142775.00
C12 H20 N2 O4	13416.00	150984.00	11804.00	133873.00	19782.00	9396.00	29898.00	13355.00	37828.00	15764.00	66359.00	15923.00	10503.00	18283.00	10052.00	7724.00	11684.00	13937.00	1.00	9341.00	12336.00	18685.00	61369.00	33335.00	10802.00
Glycine, N-[(3a,5b,7b)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]	18351.00	112325.00	21815.00	98510.00	46321.00	19395.00	26929.00	36118.00	64997.00	50193.00	35943.00	61824.00	17610.00	67871.00	31651.00	21883.00	50770.00	32509.00	15450.00	36013.00	34130.00	56845.00	61716.00	124123.00	36167.00
C9 H11 N O6 S Esi- 1.5	15499.00	149552.00	17041.00	146429.00	39360.00	22127.00	32631.00	34474.00	47786.00	47186.00	50522.00	53908.00	14032.00	57282.00	16767.00	21507.00	23303.00	34594.00	10845.00	36499.00	23954.00	52672.00	64660.00	114452.00	35596.00
Isobutylglycine	39156.00	158342.00	41596.00	151646.00	55368.00	46385.00	50163.00	56386.00	64602.00	63704.00	82193.00	74605.00	37924.00	70233.00	44656.00	46112.00	52319.00	51593.00	28055.00	66908.00	42853.00	76883.00	105689.00	125252.00	60238.00
C11 H20 N2 O4 S	1.00	131031.00	1.00	41940.00	1.00	1.00	1.00	1.00	1.00	12479.00	1.00	17616.00	33548.00	17197.00	133684.00	1.00	92528.00	1.00	15075.00	1.00	22096.00	12117.00	68599.00	32174.00	1.00
C8 H4 N3 O5	1.00	154643.00	11175.00	99988.00	30381.00	8023.00	30433.00	39312.00	43118.00	44599.00	57791.00	41621.00	14486.00	27302.00	13732.00	1.00	24155.00	14693.00	10110.00	11116.00	25313.00	15934.00	117555.00	31224.00	14907.00
Deoxyguanosine	25242.00	138929.00	39500.00	320536.00	62826.00	45357.00	48113.00	51565.00	201482.00	23015.00	92005.00	86727.00	30225.00	88748.00	64323.00	32513.00	56863.00	79247.00	56677.00	39607.00	68673.00	41327.00	138195.00	148496.00	53799.00
Dimethyl suberate	33264.00	119808.00	27382.00	178281.00	50305.00	38816.00	49750.00	48659.00	63509.00	63210.00	49948.00	67984.00	41524.00	75872.00	43351.00	49756.00	60379.00	69571.00	28708.00	62642.00	41390.00	81232.00	71747.00	166095.00	75836.00
Dihydropteridine Esi- 1.4399997	14534.00	194777.00	15525.00	423222.00	37244.00	43724.00	62226.00	80290.00	349788.00	156342.00	47771.00	166211.00	1.00	212833.00	104919.00	72592.00	128752.00	130896.00	24462.00	118294.00	44643.00	171250.00	107176.00	522522.00	149397.00
Tuberonic acid glucoside	1.00	120357.00	16340.00	55239.00	37611.00	1.00	27446.00	1.00	34958.00	12657.00	36067.00	12716.00	1.00	17856.00	1.00	1.00	23363.00	17991.00	10721.00	1.00	31175.00	22665.00	102688.00	54897.00	12603.00
C14 H22 N2 O4	9164.00	138014.00	9237.00	125811.00	24811.00	1.00	22322.00	1.00	41572.00	1.00	65225.00	8306.00	1.00	1.00	1.00	1.00	9304.00	1.00	1.00	1.00	11338.00	7874.00	65931.00	18286.00	1.00
Dihydrophloroglucinol	1.00	162160.00	26725.00	82029.00	89744.00	28778.00	57541.00	41174.00	81094.00	67461.00	61397.00	69911.00	29110.00	63115.00	30786.00	37723.00	66761.00	52399.00	21334.00	57401.00	50307.00	66561.00	110482.00	140984.00	51449.00
Succinimide	16656.00	619687.00	16931.00	314253.00	133059.00	31423.00	44610.00	59804.00	73067.00	84317.00	52645.00	131845.00	61171.00	179452.00	48013.00	56133.00	46747.00	94160.00	16738.00	106311.00	67823.00	124573.00	245329.00	382849.00	101779.00
C3 H3 N O3 Esi- 5.7689986	35363.00	158350.00	39926.00	129893.00	95037.00	17265.00	58116.00	21536.00	84982.00	28306.00	95715.00	29822.00	24071.00	33523.00	27020.00	13150.00	38221.00	17033.00	16016.00	13382.00	34298.00	21505.00	113011.00	47772.00	19506.00
C17 H24 N3 O9 Esi- 5.855	1.00	235227.00	1.00	308768.00	1.00	156084.00	1.00	257736.00	1.00	396507.00	1.00	362851.00	232175.00	442602.00	159792.00	178354.00	51307.00	296267.00	87328.00	276198.00	204912.00	387553.00	662975.00	864756.00	258340.00
6-hydroxy caproic acid	14192.00	106616.00	15044.00	177571.00	35533.00	25905.00	22180.00	35859.00	33784.00	51048.00	37642.00	41253.00	22415.00	35820.00	23574.00	18414.00	27756.00	28983.00	1.00	19955.00	23591.00	33083.00	70168.00	80741.00	29349.00
C10 H5 N2 O5	1.00	101539.00	30552.00	92705.00	59480.00	13091.00	19287.00	25941.00	13251.00	35572.00	20915.00	51901.00	20769.00	61430.00	29472.00	32108.00	121547.00	27569.00	62081.00	30325.00	91666.00	46101.00	145018.00	83014.00	41268.00
4-Sulfobenzoate Esi- 3.056	10368.00	132108.00	13542.00	97900.00	38816.00	14321.00	19232.00	29235.00	26939.00	44131.00	21405.00	49302.00	32966.00	59251.00	18143.00	22403.00	22342.00	37513.00	17914.00	37691.00	53056.00	53978.00	132419.00	150181.00	38377.00
Dipropyl disulfide	61787.00	197195.00	69322.00	213171.00	126906.00	103319.00	78943.00	121475.00	101411.00	45443.00	154250.00	129515.00	25481.00	128113.00	55194.00	32240.00	81483.00	128244.00	54949.00	63499.00	74784.00	78551.00	135127.00	175246.00	78437.00
Justicidin A	1.00	132688.00	1.00	156750.00	1.00	15876.00	1.00	17113.00	1.00	17214.00	1.00	15988.00	1.00	10372.00	1.00	1.00	1.00	1.00	1.00	1.00	24765.00	1.00	87972.00	1.00	1.00
C20 H26 N7 O4	1.00	84239.00	1.00	47277.00	1.00	1.00	1.00	14140.00	1.00	17724.00	1.00	22540.00	1.00	62439.00	1.00	11976.00	1.00	20011.00	15836.00	1.00	31445.00	1.00	169670.00	84562.00	17645.00
N4-Acetylcytidine	17667.00	112788.00	22118.00	143690.00	44112.00	23466.00	26932.00	26614.00	31904.00	36337.00	37111.00	37709.00	17368.00	40792.00	17562.00	19244.00	26037.00	31563.00	10413.00	27500.00	22521.00	36344.00	52860.00	81893.00	27851.00
4-Heptyloxyphenol	155065.00	156872.00	150602.00	156893.00	143174.00	141742.00	149859.00	148189.00	151822.00	170903.00	151480.00	145377.00	161138.00	151177.00	168545.00	153373.00	147273.00	156611.00	154368.00	155553.00	160387.00	150255.00	158215.00	181921.00	172158.00
C6 H6 O6 S Esi- 2.1570003	59555.00	199758.00	111083.00	155906.00	168496.00	15555.00	121488.00	20124.00	53845.00	27090.00	27347.00	26932.00	48924.00	1.00	148119.00	13651.00	44616.00	1.00	80176.00	25361.00	75435.00	55215.00	1.00	85147.00	1.00
Faropenem	1.00	55649.00	1.00	21747.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	15488.00	1.00	110190.00	1.00	135562.00	1.00	1.00
C14 H17 N8 O S	1.00	67629.00	8830.00	129823.00	13799.00	12019.00	9699.00	15057.00	15605.00	15550.00	9651.00	19807.00	1.00	20082.00	1.00	8656.00	1.00	9667.00	1.00	1.00	6950.00	1.00	27193.00	13308.00	1.00
C8 H10 O5 S Esi- 1.211	128013.00	43697.00	24265.00	49396.00	132138.00	51058.00	91878.00	37724.00	101226.00	113822.00	38044.00	71839.00	120471.00	92863.00	21440.00	32183.00	27411.00	139183.00	1.00	67784.00	11202.00	82356.00	28148.00	71100.00	52156.00
Fumaric acid	43968.00	149075.00	30327.00	170246.00	67246.00	38898.00	106881.00	54367.00	150800.00	81248.00	84385.00	87140.00	53220.00	91115.00	23326.00	38544.00	60393.00	68855.00	7068.00	68038.00	24602.00	89937.00	120733.00	114210.00	64323.00
C20 H28 N3 O7 S	25423.00	165368.00	31442.00	169552.00	72991.00	26695.00	41996.00	40394.00	55698.00	55052.00	66200.00	56557.00	21707.00	61904.00	23415.00	26541.00	30833.00	43794.00	10444.00	42943.00	24993.00	65653.00	106557.00	122342.00	43963.00
C9 H16 O4 S	48266.00	752853.00	65386.00	191861.00	250310.00	39787.00	85831.00	73716.00	161141.00	67076.00	378575.00	103542.00	52442.00	126653.00	46108.00	44346.00	68708.00	84648.00	21356.00	65259.00	51339.00	112988.00	279568.00	539946.00	87210.00
2-Amino-2-deoxyisochorismate Esi- 4.008001	9348.00	134816.00	11992.00	235421.00	28249.00	15845.00	27780.00	28365.00	35232.00	19238.00	26269.00	25655.00	16198.00	31776.00	9610.00	12950.00	35544.00	30270.00	7896.00	18504.00	14314.00	32975.00	161888.00	67907.00	28661.00
C11 H10 N7 O5	1.00	186689.00	1.00	19592.00	29762.00	1.00	26719.00	25724.00	28429.00	53121.00	1.00	41906.00	1.00	34770.00	11252.00	20151.00	43208.00	23455.00	10205.00	41083.00	26773.00	64744.00	67831.00	126970.00	26967.00
C9 H11 N4 O S	104090.00	50655.00	109729.00	47817.00	63791.00	114529.00	94658.00	114386.00	96522.00	99147.00	95142.00	99745.00	108731.00	100658.00	116950.00	142135.00	117185.00	130806.00	111832.00	120704.00	121826.00	109357.00	67970.00	76297.00	128741.00
6-Methylmercaptopurine	23271.00	156544.00	43249.00	130580.00	64406.00	41280.00	44886.00	49715.00	62783.00	67108.00	63791.00	52383.00	37728.00	58975.00	55226.00	46846.00	57336.00	51825.00	42121.00	51146.00	71412.00	53355.00	110267.00	100126.00	58502.00
Methyl N-butyrylglycine	23264.00	143772.00	24046.00	128406.00	55314.00	22302.00	41122.00	32344.00	46099.00	42651.00	34775.00	46945.00	21056.00	52120.00	26397.00	22208.00	43245.00	35450.00	14620.00	32069.00	29602.00	40766.00	74319.00	99097.00	33722.00
C17 H15 N5 O2 S Esi- 6.576999	566586.00	6081199.00	674291.00	4130158.00	1673950.00	506897.00	1132242.00	838991.00	1462507.00	1370320.00	1376166.00	1577144.00	276688.00	1440813.00	404406.00	440135.00	934105.00	549952.00	475090.00	646434.00	1738701.00	884006.00	5488483.00	1545599.00	357276.00
trans-trans-muconic acid	68653.00	173446.00	69728.00	191373.00	126445.00	104894.00	86244.00	128214.00	104555.00	156076.00	104976.00	157182.00	130761.00	176387.00	117384.00	135194.00	126585.00	160691.00	78104.00	147452.00	108298.00	164496.00	118055.00	193692.00	160160.00
C7 H N S	49731.00	65286.00	55183.00	162465.00	96981.00	69542.00	131950.00	66033.00	165282.00	64877.00	105579.00	59085.00	90452.00	46433.00	73616.00	49243.00	59102.00	38931.00	82425.00	47239.00	143622.00	51200.00	123878.00	49809.00	42700.00
Trihomomethionine	6841.00	138817.00	16432.00	123244.00	10684.00	10170.00	8318.00	9799.00	13317.00	11368.00	43077.00	12630.00	6656.00	13919.00	16694.00	14093.00	8072.00	8695.00	18176.00	27042.00	18852.00	13232.00	23194.00	28906.00	18012.00
Purpurogallin Esi- 4.8320003	12469.00	142074.00	16402.00	129904.00	39669.00	16981.00	26291.00	20169.00	36706.00	24353.00	37225.00	20670.00	22743.00	19766.00	31257.00	9075.00	45546.00	12675.00	15546.00	8055.00	32063.00	11450.00	91617.00	34444.00	11673.00
Enalkiren	16826.00	1.00	12497.00	9654.00	1.00	8167.00	9663.00	14837.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	8686.00	1.00	1.00	13276.00	1.00	11902.00	1.00	1.00	10585.00
C4 H4 N O4 S	58086.00	29827.00	30452.00	32745.00	9708.00	51891.00	33909.00	24718.00	37643.00	21683.00	86819.00	36346.00	100508.00	62473.00	21979.00	47950.00	22271.00	13027.00	33785.00	26845.00	19509.00	25965.00	97763.00	30623.00	72438.00
2-methyl-3-hydroxybutyric acid	84458.00	351213.00	85934.00	800607.00	197749.00	112696.00	107884.00	138328.00	109461.00	185972.00	103334.00	141065.00	110796.00	153662.00	96946.00	88039.00	146225.00	139807.00	31692.00	90522.00	110682.00	145623.00	228162.00	295417.00	99832.00
C8 H12 O4 S2	100438.00	103651.00	116471.00	182078.00	155693.00	114448.00	124585.00	114314.00	123056.00	115084.00	101029.00	138868.00	121189.00	118233.00	113925.00	109484.00	129646.00	118099.00	64294.00	113524.00	112365.00	129098.00	67033.00	140609.00	107255.00
N-Acetylgalactosamine 4-sulfate	53788.00	366105.00	68081.00	339832.00	109585.00	99017.00	108170.00	137875.00	132585.00	159629.00	189928.00	178292.00	90958.00	197978.00	80758.00	104062.00	79605.00	119606.00	48333.00	139076.00	66351.00	183063.00	170098.00	282895.00	132787.00
C10 H16 N3 O5	1.00	27272.00	1.00	138344.00	11440.00	1.00	1.00	7741.00	1.00	12188.00	1.00	9025.00	1.00	9160.00	1.00	1.00	6830.00	1.00	1.00	1.00	1.00	7672.00	13637.00	21170.00	1.00
C12 H18 N2 O3	9597.00	54330.00	8136.00	35151.00	22703.00	17340.00	13391.00	28369.00	13973.00	42828.00	10330.00	36041.00	13009.00	55624.00	19789.00	30809.00	37683.00	55723.00	9648.00	48783.00	22536.00	58368.00	66959.00	135094.00	37864.00
11-beta-hydroxyandrosterone-3-glucuronide Esi- 7.0429997	22101.00	129467.00	22318.00	116593.00	41713.00	21170.00	24288.00	35170.00	37336.00	36747.00	34437.00	46781.00	16261.00	57880.00	17470.00	26463.00	26935.00	35032.00	1.00	34230.00	25183.00	54161.00	78639.00	90335.00	43488.00
Butein	1.00	132248.00	1.00	14523.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	58996.00	7987.00	1.00
Triamcinolone	131059.00	131524.00	137497.00	139800.00	132987.00	131312.00	133891.00	135154.00	130178.00	100941.00	117397.00	129385.00	136063.00	137389.00	103523.00	123609.00	119710.00	137330.00	141020.00	125387.00	105740.00	131402.00	139665.00	139216.00	144430.00
Testosterone glucuronide	16397.00	142602.00	18909.00	165768.00	47833.00	19284.00	26144.00	31936.00	31084.00	41512.00	43953.00	41070.00	11573.00	49555.00	14876.00	29011.00	21326.00	44134.00	7384.00	38233.00	15376.00	62061.00	54031.00	107528.00	42495.00
C9 H13 O7	11648.00	59945.00	11264.00	66070.00	28688.00	13729.00	22980.00	20819.00	25209.00	26311.00	20827.00	29017.00	16474.00	33174.00	15916.00	15983.00	24349.00	25194.00	7996.00	21921.00	17316.00	28345.00	39211.00	50650.00	22741.00
C24 H17 N2 O4	1.00	56009.00	1.00	36181.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	7762.00	1.00	10412.00	8162.00	1.00	25513.00	1.00	6980.00	1.00	31525.00	7251.00	137669.00	22764.00	1.00
C6 H6 O6 S Esi- 1.7890002	47813.00	143317.00	95456.00	100192.00	154596.00	13518.00	102168.00	18526.00	28450.00	22431.00	23220.00	21114.00	37067.00	31641.00	1.00	12410.00	53778.00	15366.00	71829.00	24909.00	74044.00	46870.00	150399.00	71994.00	24858.00
C7 H6 O9	1.00	105693.00	1.00	61949.00	1.00	7836.00	1.00	7872.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	68745.00	1.00	38712.00	1.00	61291.00	1.00	138051.00	1.00	1.00
Clitidine Esi- 1.7309995	23762.00	128221.00	25246.00	146859.00	47773.00	30549.00	36513.00	40550.00	46429.00	51272.00	62154.00	49063.00	23362.00	56183.00	1.00	30311.00	32256.00	42712.00	16022.00	41327.00	25887.00	51655.00	68894.00	92921.00	41839.00
C30 H30 N6 O12	16984.00	143333.00	20092.00	123684.00	78953.00	10709.00	66548.00	17216.00	79101.00	23577.00	76567.00	32444.00	43293.00	39032.00	38160.00	16222.00	27995.00	22340.00	1.00	14367.00	22690.00	24437.00	92918.00	62763.00	22419.00
C6 H8 N3 O5	1.00	57300.00	1.00	92737.00	16459.00	22686.00	29853.00	39077.00	69876.00	69984.00	21259.00	76429.00	40413.00	98218.00	42321.00	35075.00	130264.00	60846.00	13094.00	57364.00	24792.00	73166.00	41300.00	179867.00	67417.00
Pyruvic acid Esi- 0.98300016 :11	173288.00	877427.00	212155.00	525963.00	235749.00	76447.00	224518.00	84967.00	206743.00	165825.00	488105.00	313443.00	71536.00	415190.00	108661.00	82130.00	101516.00	168593.00	225711.00	219683.00	246392.00	298027.00	578564.00	635910.00	260317.00
C8 H10 N O3 S	36674.00	168227.00	34061.00	147177.00	67849.00	30461.00	44147.00	40992.00	66160.00	43207.00	72203.00	43710.00	22066.00	36457.00	22815.00	14014.00	40166.00	23556.00	16968.00	1.00	47206.00	1.00	117763.00	1.00	1.00
C14 H16 N9 O4	1.00	118688.00	1.00	146951.00	20355.00	1.00	1.00	8484.00	1.00	13295.00	9289.00	11472.00	1.00	14793.00	1.00	1.00	8716.00	9294.00	1.00	1.00	1.00	13005.00	45221.00	56981.00	1.00
C5 H6 N5 O4	171293.00	121256.00	119133.00	147684.00	15567.00	9453.00	24519.00	60134.00	43201.00	87163.00	36969.00	93004.00	20766.00	65008.00	35095.00	40155.00	53449.00	63970.00	14995.00	56560.00	29964.00	107450.00	70516.00	192640.00	81398.00
C23 H40 O10	1.00	118380.00	1.00	107171.00	1.00	12949.00	1.00	11963.00	1.00	8910.00	1.00	10574.00	1.00	12372.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9049.00	31396.00	20457.00	10618.00
11-beta-hydroxyandrosterone-3-glucuronide Esi- 6.735 :12	88456.00	518541.00	93883.00	770072.00	185425.00	92928.00	110568.00	139209.00	113323.00	149201.00	136926.00	135206.00	81213.00	191927.00	103585.00	123780.00	115817.00	149074.00	47787.00	127359.00	95096.00	199012.00	267114.00	285547.00	160431.00
3'-N-Acetylneuraminyl-N-acetyllactosamine	18737.00	148815.00	18301.00	120559.00	32785.00	19018.00	24503.00	24395.00	34809.00	30781.00	55464.00	34900.00	18172.00	44961.00	14759.00	17342.00	21431.00	21992.00	8590.00	23673.00	18417.00	32277.00	58182.00	70799.00	25515.00
4-Hydroxybenzaldehyde Esi- 6.2169986	70684.00	49307.00	53391.00	55315.00	63584.00	48660.00	48419.00	43456.00	34528.00	72562.00	37201.00	36684.00	151514.00	47668.00	72063.00	92223.00	51276.00	48253.00	36460.00	59051.00	47661.00	50154.00	50979.00	46084.00	49929.00
5-Sulfosalicylic acid	1.00	121012.00	8194.00	147322.00	13201.00	21272.00	14363.00	37913.00	13320.00	48707.00	23108.00	55594.00	18893.00	47727.00	60605.00	19231.00	128852.00	29348.00	13006.00	25773.00	21934.00	39735.00	57326.00	85902.00	31010.00
2-Amino-4-nitrophenol	71529.00	345145.00	85080.00	630191.00	125080.00	89552.00	94598.00	121590.00	121019.00	94122.00	165186.00	119702.00	68507.00	98575.00	67089.00	60834.00	104717.00	58198.00	37411.00	80368.00	89728.00	76947.00	273349.00	109698.00	79443.00
C9 H8 N3 O5 S	1.00	110999.00	1.00	129585.00	11412.00	37423.00	14142.00	52090.00	29519.00	53840.00	49501.00	50692.00	29449.00	35500.00	31306.00	12344.00	35550.00	16356.00	14113.00	10135.00	31085.00	12696.00	64028.00	17299.00	1.00
C8 H6 O7	105786.00	113090.00	60176.00	115995.00	169954.00	84313.00	102589.00	70321.00	122581.00	130549.00	66585.00	85043.00	97602.00	102118.00	71836.00	61461.00	57039.00	130239.00	33844.00	72717.00	30767.00	97877.00	69700.00	125459.00	76671.00
N2-Succinyl-L-ornithine Esi- 1.522	1.00	111427.00	1.00	28272.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	55123.00	1.00	139815.00	1.00	1.00
3-Mercaptolactate-cysteine disulfide	13368.00	118234.00	14889.00	102167.00	27330.00	13871.00	21317.00	21507.00	32576.00	28887.00	34102.00	37468.00	10588.00	44400.00	12262.00	20812.00	20271.00	38051.00	10103.00	33222.00	22093.00	51069.00	49307.00	105515.00	30620.00
2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetate	32571.00	69322.00	45752.00	368391.00	18378.00	11021.00	36833.00	85662.00	26306.00	72340.00	73855.00	22089.00	35757.00	31010.00	61917.00	15092.00	35503.00	80988.00	7851.00	18327.00	27585.00	24856.00	109048.00	47763.00	19925.00
C9 H6 O6 S	1.00	64379.00	1.00	58919.00	19076.00	12662.00	20413.00	54370.00	16089.00	70333.00	17536.00	103622.00	10316.00	99953.00	62041.00	47247.00	50384.00	40060.00	13896.00	50970.00	29211.00	79565.00	113332.00	127428.00	62906.00
2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate	92470.00	96412.00	128740.00	125796.00	127790.00	96341.00	128707.00	135567.00	134667.00	116131.00	124738.00	127817.00	100093.00	126063.00	96170.00	118818.00	127095.00	132772.00	126293.00	96619.00	125956.00	127531.00	103391.00	133722.00	130828.00
C16 H23 N O7 S Esi- 5.8459973	10637.00	53439.00	16773.00	122991.00	21704.00	9482.00	17387.00	18230.00	19570.00	23175.00	14571.00	35734.00	6871.00	29562.00	7704.00	11923.00	7865.00	9835.00	1.00	8951.00	14971.00	15829.00	66823.00	27415.00	7283.00
C13 H10 N4 O4	13940.00	92277.00	16878.00	104464.00	34706.00	12305.00	15730.00	25029.00	19444.00	40560.00	19411.00	57585.00	6449.00	68878.00	11210.00	38958.00	30536.00	35795.00	27935.00	36675.00	67067.00	56396.00	128871.00	98845.00	51883.00
C12 H20 O5	26768.00	131764.00	16641.00	128241.00	16014.00	13340.00	21422.00	23511.00	40697.00	27486.00	30749.00	22294.00	16750.00	26316.00	30040.00	12424.00	27323.00	20115.00	15468.00	16902.00	20929.00	29844.00	55965.00	55343.00	21146.00
7-Deoxyloganate	1.00	88684.00	1.00	39555.00	1.00	1.00	1.00	32406.00	1.00	65197.00	1.00	69618.00	32315.00	86408.00	1.00	18984.00	21606.00	47774.00	1.00	49801.00	32459.00	69954.00	111569.00	158478.00	52669.00
5-Sulfosalicylic acid Esi- 3.6459994	1.00	136151.00	1.00	86936.00	11926.00	1.00	8132.00	8638.00	10737.00	13322.00	8851.00	13392.00	1.00	11296.00	1.00	1.00	1.00	1.00	1.00	1.00	11129.00	1.00	22929.00	16796.00	1.00
4-Hydroxy-6-methylpyran-2-one	1.00	41751.00	1.00	30801.00	8957.00	27085.00	15920.00	39829.00	11361.00	50594.00	1.00	38361.00	34833.00	48254.00	36973.00	33586.00	61039.00	34962.00	16498.00	51892.00	20015.00	88219.00	41114.00	139134.00	45845.00
C12 H16 N3	24602.00	130283.00	30156.00	108308.00	50650.00	25188.00	37141.00	37011.00	45501.00	41092.00	59417.00	39635.00	23716.00	41355.00	29586.00	24336.00	33163.00	34037.00	15439.00	35416.00	29966.00	44485.00	76299.00	70831.00	30989.00
C10 H13 N2 O2 S Esi- 5.326003	16034.00	124629.00	19795.00	130986.00	51131.00	17128.00	31263.00	25473.00	40153.00	33109.00	44521.00	41563.00	14417.00	33769.00	19733.00	14323.00	26272.00	28797.00	9492.00	23588.00	21901.00	35815.00	64842.00	70855.00	20765.00
C19 H21 N3 O11 S	1.00	92005.00	1.00	108028.00	1.00	1.00	1.00	1.00	12550.00	6987.00	16102.00	16473.00	1.00	15320.00	1.00	1.00	1.00	6472.00	1.00	1.00	1.00	11237.00	34811.00	33888.00	6830.00
C8 H10 O8	67772.00	53099.00	75273.00	116848.00	181499.00	33809.00	49805.00	47873.00	50678.00	67026.00	59170.00	57054.00	43261.00	62648.00	38545.00	46958.00	35693.00	64654.00	22573.00	57162.00	33984.00	65837.00	47434.00	70211.00	47011.00
4-Hydroxyindole	47434.00	126880.00	40396.00	104303.00	130989.00	8059.00	68870.00	10418.00	67261.00	15368.00	62371.00	20892.00	46145.00	27751.00	34451.00	13415.00	20676.00	16346.00	7874.00	9692.00	17790.00	14169.00	74254.00	42359.00	15364.00
C14 H8 N3 O7	1.00	42662.00	1.00	128485.00	1.00	1.00	1.00	6629.00	1.00	12438.00	1.00	8590.00	1.00	9722.00	1.00	1.00	1.00	14749.00	1.00	6173.00	7207.00	9265.00	24706.00	25136.00	7799.00
Methyl N-butyrylglycine Esi- 3.4660015	18336.00	131413.00	20539.00	133199.00	50833.00	27231.00	28559.00	41382.00	46486.00	63701.00	33783.00	74751.00	18163.00	68363.00	23912.00	25651.00	29646.00	47307.00	10193.00	41487.00	22104.00	50965.00	72402.00	132533.00	30441.00
C18 H16 O9 S	1.00	8772.00	1.00	21923.00	1.00	17621.00	1.00	30770.00	1.00	35982.00	1.00	41145.00	30186.00	49108.00	9800.00	19651.00	1.00	31571.00	1.00	30501.00	1.00	49429.00	17585.00	109911.00	30169.00
C11 H20 N2 O5 S3	1.00	40892.00	9878.00	29827.00	10713.00	1.00	78263.00	7665.00	108224.00	18488.00	87650.00	24768.00	1.00	21689.00	1.00	1.00	18415.00	8476.00	33859.00	16622.00	34856.00	19703.00	30258.00	19169.00	12889.00
Doxazosin	1.00	32104.00	8175.00	109287.00	10382.00	1.00	1.00	14936.00	1.00	17786.00	7535.00	22415.00	1.00	27306.00	1.00	8996.00	7269.00	1.00	1.00	1.00	7048.00	7169.00	22825.00	21860.00	1.00
C4 H2 O4 Esi- 0.8530002 :13	4005954.00	1225826.00	3636326.00	3109724.00	2830834.00	3455968.00	3684568.00	3628930.00	3324127.00	4210775.00	3298791.00	3284005.00	3096652.00	2357923.00	5773503.00	9685653.00	3677908.00	4631321.00	2457913.00	4098337.00	2597389.00	3410698.00	1960956.00	2648760.00	3575980.00
cis-2-Methylaconitate	47843.00	390648.00	55400.00	211498.00	109725.00	58353.00	121471.00	97125.00	106864.00	141194.00	73050.00	154947.00	75468.00	148904.00	83555.00	80844.00	115155.00	93583.00	83328.00	132117.00	119962.00	167184.00	207208.00	290029.00	112470.00
C16 H26 O9 Esi- 4.462999	1.00	124344.00	1.00	52881.00	1.00	10968.00	1.00	22205.00	11298.00	31769.00	1.00	39231.00	14904.00	44654.00	16715.00	24701.00	20955.00	37428.00	1.00	27729.00	19241.00	47875.00	74252.00	94046.00	31198.00
m-Cresol Esi- 4.5199995	14094.00	108486.00	1.00	130629.00	18636.00	10271.00	15257.00	22799.00	21402.00	31892.00	18659.00	47243.00	8096.00	57899.00	15279.00	23799.00	30630.00	25847.00	13981.00	24980.00	35237.00	36961.00	81068.00	78407.00	30952.00
C14 H10 N6	23984.00	117723.00	32341.00	74108.00	63471.00	1.00	74395.00	30021.00	100467.00	57092.00	35309.00	67461.00	28799.00	72217.00	25278.00	17687.00	69285.00	40637.00	26364.00	45820.00	41663.00	57565.00	88963.00	140591.00	40729.00
C8 H3 N2 O5 S2	1.00	8154.00	1.00	21338.00	1.00	12585.00	7909.00	68746.00	6056.00	24555.00	1.00	87125.00	9336.00	61476.00	18294.00	52933.00	14473.00	47548.00	23720.00	29360.00	19889.00	71054.00	8598.00	25710.00	130316.00
C14 H20 N2 O4	1.00	80820.00	1.00	25106.00	1.00	20364.00	1.00	26709.00	1.00	50706.00	1.00	49243.00	20773.00	60448.00	17606.00	22120.00	23735.00	34616.00	1.00	34790.00	1.00	41712.00	31609.00	121543.00	32275.00
Vanillyl alcohol	1.00	78163.00	1.00	15669.00	1.00	17822.00	1.00	35693.00	22332.00	60035.00	1.00	75236.00	23126.00	88145.00	27490.00	30896.00	46472.00	43797.00	1.00	45574.00	1.00	65324.00	42861.00	168384.00	55962.00
C9 H10 O7 S Esi- 4.0429997	10737.00	128546.00	16688.00	79423.00	37055.00	1.00	24525.00	14028.00	27963.00	25961.00	28481.00	32331.00	1.00	29952.00	8475.00	10204.00	11127.00	9568.00	9725.00	10748.00	26753.00	22340.00	106571.00	53796.00	15362.00
C7 H9 N3 O7	1.00	46719.00	1.00	66612.00	11613.00	40201.00	1.00	55389.00	8231.00	91309.00	1.00	81838.00	21123.00	87826.00	25771.00	50172.00	23134.00	69401.00	1.00	57712.00	7455.00	66914.00	17512.00	123151.00	67395.00
C11 H16 N6 O5	20051.00	115362.00	27021.00	104504.00	49891.00	22938.00	45019.00	34948.00	59392.00	54398.00	49934.00	57509.00	20494.00	69651.00	20769.00	26951.00	36558.00	37708.00	12268.00	45189.00	25185.00	55933.00	70452.00	123907.00	44784.00
C12 H12 N4 O7 S	1.00	96777.00	1.00	127715.00	19017.00	10213.00	1.00	17668.00	16937.00	28169.00	18541.00	29346.00	1.00	26629.00	7196.00	10648.00	11968.00	22790.00	1.00	11931.00	10212.00	18414.00	13634.00	41778.00	1.00
C36 H52 O2	101907.00	100055.00	106592.00	119607.00	106408.00	120810.00	96116.00	68815.00	112118.00	96278.00	80960.00	117843.00	244045.00	101933.00	114507.00	112967.00	120547.00	103719.00	103713.00	116248.00	99892.00	105577.00	116241.00	110736.00	116102.00
p-Hydroxymandelic acid	1.00	81087.00	1.00	60869.00	23913.00	18787.00	1.00	38592.00	21523.00	56072.00	15867.00	55828.00	50181.00	68208.00	18448.00	27435.00	18485.00	47359.00	1.00	46675.00	55809.00	55874.00	106856.00	138564.00	41748.00
Lauryl hydrogen sulfate	102799.00	109571.00	103190.00	115162.00	99857.00	95864.00	91661.00	121593.00	103966.00	95831.00	90447.00	112526.00	90466.00	94821.00	98054.00	93507.00	91799.00	99451.00	89946.00	88081.00	96635.00	92769.00	97033.00	95057.00	103310.00
2-Octenedioic acid	11304.00	144806.00	19257.00	146262.00	39900.00	10874.00	33484.00	13385.00	27279.00	19376.00	38166.00	24263.00	8581.00	24108.00	1.00	1.00	1.00	17210.00	1.00	14472.00	16765.00	19911.00	14613.00	40631.00	13072.00
C22 H6 N O26	19433.00	17252.00	15331.00	24442.00	18837.00	21505.00	136788.00	15924.00	21332.00	15409.00	23884.00	13739.00	12913.00	17087.00	33571.00	28978.00	20343.00	27932.00	16661.00	15310.00	13458.00	16817.00	16765.00	19336.00	17789.00
C5 H2 N O2 S2	73847.00	42420.00	57298.00	122545.00	78257.00	125123.00	69369.00	132687.00	72730.00	137919.00	40101.00	126279.00	101276.00	90850.00	103289.00	124911.00	104449.00	153556.00	58248.00	121101.00	104393.00	123886.00	81184.00	93502.00	109694.00
C6 N S3	106497.00	61754.00	67487.00	30886.00	70472.00	150134.00	63284.00	60874.00	59599.00	161227.00	79402.00	63914.00	148646.00	38577.00	124474.00	159686.00	118090.00	174036.00	49390.00	144081.00	42560.00	60372.00	34578.00	40998.00	60402.00
Sunitinib	1.00	7793.00	1.00	28994.00	8049.00	1.00	1.00	8812.00	1.00	8512.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	7262.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
Vanillylmandelic acid	14436.00	135078.00	16830.00	114017.00	44081.00	17034.00	31628.00	27781.00	46838.00	39320.00	43963.00	45108.00	19323.00	53208.00	19441.00	20402.00	26927.00	36027.00	11634.00	31043.00	24858.00	47077.00	74275.00	110561.00	32534.00
C16 H26 O3 S Esi- 9.893003	162865.00	116135.00	161878.00	184942.00	233760.00	139015.00	120543.00	166541.00	121836.00	188316.00	176756.00	119924.00	181765.00	106910.00	191518.00	112981.00	173942.00	154563.00	172615.00	191732.00	173117.00	175704.00	150232.00	79711.00	261588.00
7-Methylguanine	23504.00	136383.00	29252.00	189378.00	71982.00	27610.00	46408.00	42071.00	61286.00	62915.00	73709.00	59702.00	25619.00	66010.00	33154.00	31710.00	41021.00	43658.00	12779.00	51245.00	30560.00	66676.00	68904.00	117840.00	42741.00
C8 H3 N2 O2 S2	7595.00	109808.00	1.00	100221.00	12817.00	11136.00	28695.00	11514.00	49918.00	13909.00	62502.00	46191.00	1.00	46435.00	1.00	7659.00	11216.00	26174.00	14787.00	25659.00	20946.00	55474.00	88005.00	126702.00	40449.00
Medinoterb acetate	13028.00	132324.00	11426.00	124739.00	24977.00	19096.00	18402.00	26743.00	28350.00	32532.00	44816.00	42721.00	12113.00	52192.00	14628.00	21128.00	20322.00	31237.00	9577.00	29177.00	22901.00	46568.00	51762.00	98826.00	35712.00
5-(2'-Formylethyl)-4,6-dihydroxypicolinate	1.00	136764.00	1.00	93686.00	1.00	18613.00	1.00	30435.00	1.00	46348.00	1.00	52668.00	11341.00	66856.00	22542.00	36114.00	28909.00	54891.00	12054.00	52638.00	30571.00	69066.00	83975.00	110967.00	51653.00
C28 H25 N2 O9	15178.00	68470.00	12578.00	128776.00	19571.00	16396.00	16032.00	18355.00	21841.00	22588.00	16908.00	25555.00	6481.00	20355.00	1.00	1.00	1.00	1.00	1.00	1.00	8952.00	1.00	31955.00	10406.00	1.00
Sulfoglycolithocholate	24402.00	117020.00	21675.00	148258.00	49191.00	31593.00	34809.00	48039.00	82277.00	75623.00	44548.00	86921.00	22033.00	98611.00	21762.00	29605.00	36385.00	47002.00	11701.00	48109.00	27148.00	60284.00	39892.00	126090.00	36074.00
C18 H26 N6 O5 S	14653.00	69337.00	18444.00	120117.00	45749.00	16024.00	25858.00	22862.00	25531.00	26053.00	21017.00	26056.00	15139.00	21922.00	17250.00	10765.00	21599.00	20663.00	1.00	16076.00	12770.00	21615.00	45162.00	32683.00	12615.00
L-2-Aminoadipate 6-semialdehyde Esi- 3.268999	16418.00	140177.00	19392.00	88421.00	50542.00	16873.00	32727.00	27165.00	51402.00	43550.00	29525.00	43289.00	15573.00	54453.00	21083.00	19904.00	35300.00	36364.00	11730.00	20251.00	30352.00	48920.00	70032.00	123528.00	35388.00
C11 H17 N4 O4	9466.00	26234.00	8328.00	37187.00	17387.00	11667.00	10093.00	22942.00	13154.00	39839.00	7998.00	49634.00	1.00	65170.00	7828.00	31354.00	13566.00	58466.00	1.00	45409.00	9077.00	65259.00	17548.00	119337.00	55409.00
Glyceric acid Esi- 0.8850001	1055041.00	5056431.00	1554919.00	2429130.00	3387787.00	561237.00	1322174.00	908910.00	1713989.00	1341422.00	2293630.00	1321793.00	680651.00	1826964.00	700572.00	784000.00	932372.00	986278.00	431320.00	1083590.00	844935.00	1354050.00	2520620.00	3019497.00	1034100.00
C19 H11	15802.00	143848.00	20292.00	151081.00	54410.00	18399.00	38915.00	26480.00	49457.00	40694.00	48000.00	40032.00	20938.00	45030.00	20310.00	17087.00	27384.00	30820.00	13625.00	27516.00	27128.00	40377.00	82534.00	87955.00	21561.00
Iridotrial glucoside Esi- 6.738999	1.00	64736.00	1.00	32259.00	1.00	89551.00	1.00	50692.00	1.00	63342.00	1.00	57152.00	69879.00	65691.00	48078.00	119752.00	15822.00	47176.00	31759.00	42830.00	31492.00	59831.00	102502.00	128930.00	37610.00
C8 H6 N4 S2	10430.00	111321.00	13663.00	43307.00	47047.00	1.00	34626.00	1.00	36614.00	1.00	20111.00	8386.00	1.00	12006.00	1.00	1.00	12301.00	1.00	12520.00	1.00	26400.00	1.00	91998.00	24780.00	9663.00
Cysteine-S-sulfate	87982.00	150773.00	87305.00	151193.00	106068.00	85638.00	100887.00	97615.00	102655.00	110262.00	107078.00	114110.00	89020.00	115907.00	94808.00	86184.00	108358.00	109620.00	87839.00	105231.00	95477.00	114684.00	134144.00	148766.00	106532.00
C7 H N2 O5 S	7788.00	110107.00	1.00	98872.00	13234.00	9096.00	27189.00	11692.00	47160.00	13290.00	65395.00	48635.00	1.00	52359.00	7168.00	8955.00	9550.00	25564.00	13299.00	27373.00	24286.00	50437.00	88502.00	124248.00	40490.00
C7 H7 N6 O3	69037.00	42998.00	89142.00	141412.00	121675.00	96929.00	118836.00	110069.00	109976.00	127510.00	72837.00	109153.00	99402.00	135019.00	101618.00	108276.00	144288.00	127613.00	66518.00	118737.00	95178.00	108120.00	50539.00	108586.00	132440.00
C8 H6 N2 O4	48494.00	110925.00	20949.00	100167.00	136892.00	24058.00	48419.00	24321.00	65451.00	84434.00	30838.00	43388.00	42157.00	73996.00	17962.00	22874.00	24889.00	88670.00	11041.00	36058.00	11753.00	54755.00	35358.00	104661.00	28636.00
Hydrangenol	11837.00	115836.00	14022.00	49944.00	40093.00	1.00	16054.00	1.00	9672.00	1.00	37287.00	1.00	13513.00	1.00	1.00	1.00	11657.00	1.00	1.00	1.00	10736.00	1.00	15803.00	1.00	1.00
2E-Decenedioic acid Esi- 5.0070024	10568.00	95112.00	18781.00	71686.00	33723.00	12415.00	17293.00	22090.00	31741.00	27103.00	28332.00	36816.00	9150.00	41130.00	17061.00	17268.00	36895.00	29134.00	15760.00	27082.00	27332.00	32873.00	69044.00	68279.00	18861.00
Rehmaionoside C	57350.00	58066.00	84366.00	41291.00	112666.00	1.00	56988.00	1.00	37342.00	1.00	31209.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	12802.00	1.00	58220.00	1.00	1.00
2-hydroxy-decanedioic acid	1.00	118695.00	1.00	115610.00	13705.00	10904.00	13539.00	17396.00	29695.00	18583.00	42282.00	21058.00	1.00	22363.00	10947.00	11623.00	15733.00	18066.00	1.00	13981.00	1.00	32880.00	28526.00	50889.00	18719.00
3,4-Dihydroxystyrene	25173.00	74539.00	43414.00	247793.00	124889.00	35373.00	70880.00	102106.00	52846.00	89492.00	35892.00	100208.00	30854.00	93366.00	72207.00	54905.00	143155.00	60451.00	35776.00	84298.00	77896.00	127066.00	154449.00	155963.00	90499.00
(S)-2-Hydroxyglutarate	113454.00	369954.00	88834.00	323817.00	270520.00	90461.00	146748.00	66646.00	185841.00	205808.00	140716.00	150434.00	105061.00	189967.00	80125.00	88086.00	119799.00	189708.00	45258.00	134306.00	112225.00	212231.00	76516.00	297773.00	116691.00
C28 H42 N6	90637.00	143962.00	99833.00	91473.00	93549.00	91018.00	95508.00	126932.00	97216.00	91423.00	141644.00	95822.00	128071.00	98616.00	85884.00	142123.00	87857.00	84959.00	93392.00	94624.00	98843.00	92607.00	140523.00	153930.00	89983.00
C16 H28 O10	20312.00	81361.00	32457.00	20089.00	30996.00	16241.00	45632.00	27047.00	92502.00	46187.00	27230.00	51774.00	35016.00	60870.00	63081.00	18217.00	72551.00	32220.00	20707.00	31130.00	21854.00	44190.00	46066.00	110477.00	33066.00
C8 H5 N O6 S	21115.00	105392.00	28869.00	116584.00	51900.00	74483.00	32298.00	89629.00	56740.00	107478.00	49254.00	115128.00	41520.00	88013.00	54419.00	85450.00	74099.00	116990.00	37944.00	66663.00	65529.00	67807.00	32578.00	65288.00	42503.00
Monomethyl sulfate	52280.00	125719.00	67090.00	58847.00	60612.00	31865.00	56876.00	36337.00	70594.00	37388.00	88118.00	43347.00	36811.00	52321.00	30925.00	30311.00	36684.00	31162.00	35401.00	40642.00	37069.00	41629.00	76945.00	52306.00	42850.00
C13 H5 N5	1.00	1.00	1.00	115740.00	12887.00	1.00	1.00	1.00	16252.00	12882.00	31586.00	11349.00	15805.00	1.00	11213.00	1.00	16307.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
C20 H12 N O4	8614.00	58313.00	10728.00	111160.00	19987.00	11876.00	15768.00	21618.00	18953.00	22915.00	20310.00	26315.00	7042.00	24979.00	9473.00	9703.00	15110.00	11554.00	6983.00	12230.00	12704.00	22209.00	40246.00	46819.00	14228.00
Hexanoylglycine	14484.00	119896.00	15681.00	90833.00	39151.00	11502.00	27579.00	17616.00	28967.00	27465.00	19140.00	31539.00	14227.00	34473.00	16018.00	13849.00	31966.00	21952.00	8514.00	20486.00	18790.00	27727.00	68939.00	69925.00	20520.00
C5 H4 O4 Esi- 1.2420003	1000999.00	4511635.00	913430.00	4402205.00	2011489.00	822774.00	1417040.00	1291241.00	1921852.00	1760504.00	1835343.00	1790672.00	704701.00	2065083.00	821167.00	784896.00	1248990.00	1592290.00	290221.00	1232903.00	1011391.00	1778484.00	2489026.00	3270387.00	1261138.00
3-(6'-Methylthio)hexylmalic acid	25142.00	76064.00	26864.00	59710.00	39153.00	14137.00	26805.00	22438.00	36612.00	25901.00	20534.00	21552.00	41655.00	19880.00	60836.00	19563.00	251341.00	40567.00	66143.00	19599.00	44621.00	35545.00	40569.00	45522.00	28462.00
N-Malonylanthranilate	1.00	79835.00	1.00	41468.00	7121.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	6604.00	1.00	19491.00	1.00	14408.00	1.00	45236.00	1.00	117172.00	1.00	1.00
C21 H15 N2 O3	1.00	79970.00	1.00	81377.00	1.00	7120.00	1.00	8786.00	1.00	10345.00	1.00	10813.00	1.00	1.00	1.00	1.00	14627.00	1.00	8246.00	1.00	42724.00	1.00	108657.00	1.00	1.00
C9 H10 O5 S	25190.00	97532.00	28878.00	74536.00	69276.00	1.00	31370.00	1.00	25369.00	11762.00	22477.00	20893.00	13754.00	18082.00	28280.00	10481.00	32354.00	15544.00	13746.00	10386.00	21639.00	17442.00	76748.00	28950.00	12893.00
3-Hydroxydodecanedioic acid	9124.00	64169.00	10950.00	114046.00	28256.00	16305.00	29409.00	20528.00	65874.00	28635.00	52870.00	28153.00	36427.00	28659.00	41548.00	1.00	37967.00	18939.00	9804.00	15902.00	16785.00	21793.00	39597.00	45714.00	16527.00
C36 H52 O2 Esi- 15.629004	179978.00	165932.00	113936.00	225995.00	110753.00	119234.00	132922.00	126753.00	132307.00	181293.00	124384.00	156605.00	186845.00	175122.00	125164.00	182403.00	206444.00	177604.00	151742.00	125685.00	112889.00	196004.00	118474.00	116183.00	109391.00
Acetosyringone	1.00	30977.00	34028.00	184273.00	100533.00	26651.00	43126.00	85185.00	12317.00	72837.00	27960.00	72425.00	19747.00	63393.00	62600.00	41619.00	113548.00	45378.00	24724.00	66867.00	54923.00	93644.00	45346.00	63629.00	72189.00
C4 H8 O3	76833.00	371308.00	89502.00	181339.00	129705.00	88436.00	112026.00	108458.00	142913.00	97786.00	159283.00	109302.00	74232.00	143167.00	77070.00	85081.00	117437.00	90198.00	56692.00	79173.00	93102.00	130393.00	176410.00	341490.00	122434.00
C5 H6 O5 S3	56390.00	22597.00	43820.00	89781.00	53023.00	120223.00	53852.00	122127.00	56385.00	126717.00	30374.00	106781.00	95037.00	77747.00	86031.00	119055.00	82696.00	130088.00	51729.00	110589.00	82247.00	108678.00	54513.00	75596.00	90573.00
C8 H10 O5 S Esi- 5.658001	8867.00	552939.00	10644.00	628498.00	33851.00	58961.00	22479.00	86036.00	51577.00	122473.00	58275.00	125337.00	51996.00	88638.00	46675.00	49420.00	60296.00	71005.00	16762.00	53433.00	46570.00	87323.00	268814.00	218997.00	70413.00
C33 H54 N4 O9 S	1.00	109201.00	7748.00	48187.00	26564.00	1.00	18348.00	7679.00	15324.00	11926.00	13212.00	21035.00	1.00	16758.00	24465.00	13791.00	21988.00	12408.00	11158.00	11695.00	20408.00	16902.00	82304.00	29498.00	13351.00
Naphthalic anhydride	1.00	44324.00	1.00	30025.00	23385.00	52343.00	1.00	90688.00	9979.00	117742.00	1.00	115850.00	1.00	79370.00	1.00	79408.00	1.00	119760.00	1.00	101935.00	1.00	121223.00	23827.00	157586.00	100732.00
Dyphylline	28167.00	82628.00	42650.00	104671.00	90974.00	10218.00	58170.00	38672.00	102535.00	62944.00	76476.00	105901.00	21326.00	137990.00	38148.00	43010.00	65071.00	39689.00	46423.00	40623.00	70412.00	97603.00	120209.00	75721.00	95773.00
C6 H8 N5 O2	21207.00	81838.00	19302.00	112935.00	38837.00	21352.00	28677.00	25511.00	25015.00	35592.00	18995.00	37136.00	12446.00	54319.00	15379.00	30504.00	19472.00	42119.00	9851.00	38199.00	20501.00	51534.00	44560.00	95460.00	43796.00
(2S)-2-hydroxyphytanic acid	31644.00	31001.00	28684.00	30033.00	29970.00	30595.00	27611.00	29759.00	29043.00	29021.00	28217.00	29402.00	28933.00	28385.00	29083.00	28202.00	27069.00	29233.00	27134.00	28599.00	24977.00	22713.00	22422.00	24633.00	27302.00
C21 H34 O10	7735.00	94729.00	11194.00	91228.00	19074.00	9861.00	13865.00	15565.00	19113.00	19775.00	31097.00	18281.00	1.00	21088.00	8519.00	8614.00	10623.00	15368.00	1.00	12172.00	12008.00	20720.00	37350.00	34627.00	12064.00
L-beta-aspartyl-L-threonine	67931.00	194222.00	59761.00	138163.00	122572.00	53336.00	104774.00	85311.00	127041.00	71219.00	141036.00	81857.00	68632.00	90871.00	83493.00	60743.00	103818.00	73226.00	61543.00	76579.00	96439.00	95352.00	110386.00	122965.00	82756.00
2-Hydroxymethylclavam Esi- 3.1640007	13767.00	115792.00	20663.00	120618.00	44140.00	16117.00	25737.00	29167.00	37738.00	31349.00	38384.00	27763.00	13750.00	31732.00	22038.00	20084.00	21792.00	31169.00	10277.00	24458.00	22656.00	44751.00	63704.00	49286.00	21068.00
Flumequine	17101.00	67901.00	17726.00	157548.00	37594.00	34876.00	17607.00	51316.00	32471.00	83323.00	24695.00	68063.00	21958.00	59533.00	33397.00	35441.00	46833.00	49558.00	16222.00	53573.00	28363.00	77631.00	50754.00	116424.00	61102.00
L-alpha-glutamyl-L-hydroxyproline	16247.00	110203.00	13056.00	137530.00	37219.00	22651.00	27007.00	32930.00	37109.00	41542.00	41601.00	48199.00	14919.00	53928.00	13848.00	21228.00	22413.00	37660.00	1.00	36448.00	27603.00	51276.00	51560.00	91684.00	41297.00
3-Amino-4,7-dihydroxy-8-methylcoumarin	1.00	24138.00	10484.00	20163.00	110557.00	1.00	21930.00	6322.00	8904.00	1.00	9693.00	1.00	1.00	1.00	7773.00	1.00	13034.00	1.00	1.00	1.00	1.00	1.00	14356.00	1.00	1.00
C5 H2 N4	98651.00	1089975.00	125960.00	670957.00	193337.00	125807.00	458784.00	119059.00	176534.00	147373.00	523217.00	130235.00	82475.00	131311.00	110957.00	83907.00	126986.00	156499.00	381764.00	519972.00	625144.00	108190.00	417524.00	645648.00	99439.00
Abscisic acid glucose ester	7934.00	142886.00	1.00	90834.00	26089.00	8161.00	13087.00	12261.00	18924.00	17537.00	19740.00	17711.00	1.00	19668.00	1.00	1.00	24666.00	11986.00	11488.00	9147.00	37983.00	19064.00	129491.00	47059.00	11824.00
C12 H22 N2 O5	12320.00	111928.00	12114.00	102151.00	32471.00	14420.00	20126.00	24051.00	31843.00	31464.00	30576.00	32070.00	11713.00	35125.00	12214.00	14477.00	20342.00	25737.00	9518.00	20854.00	16879.00	33258.00	53748.00	70448.00	22855.00
Succinic anhydride Esi- 1.2420002	54594.00	227324.00	97404.00	164747.00	114908.00	41232.00	96668.00	64710.00	108910.00	88124.00	103236.00	98122.00	52883.00	92446.00	39010.00	55509.00	125290.00	74860.00	71254.00	83065.00	106056.00	96368.00	259949.00	165988.00	78855.00
C11 H12 N4 O S	19175.00	121510.00	9787.00	156956.00	22246.00	34746.00	30801.00	52058.00	42046.00	55822.00	51475.00	72812.00	36504.00	53857.00	1.00	1.00	23379.00	32432.00	1.00	38471.00	19538.00	49473.00	90822.00	55708.00	31129.00
L-Fucose Esi- 1.1720005	69959.00	592375.00	78762.00	441698.00	166885.00	72291.00	96519.00	446369.00	149952.00	35261.00	153784.00	602429.00	55670.00	623049.00	62616.00	21744.00	117791.00	28135.00	41036.00	483637.00	105094.00	571723.00	295355.00	981926.00	463391.00
C11 H17 N5 O5	1.00	1.00	1.00	30711.00	11457.00	6025.00	8385.00	9083.00	13002.00	22366.00	15542.00	16729.00	1.00	13055.00	1.00	10001.00	9023.00	20096.00	1.00	19115.00	1.00	19013.00	20445.00	11810.00	16296.00
Formylmethanofuran	1.00	80185.00	1.00	111756.00	1.00	1.00	1.00	14088.00	7550.00	20814.00	9988.00	20787.00	1.00	11528.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9490.00	18867.00	43718.00	1.00
Indole-3-ethanol	1.00	112709.00	7685.00	85902.00	16748.00	7177.00	11468.00	13331.00	22786.00	15805.00	19898.00	21877.00	1.00	26691.00	9540.00	19813.00	9771.00	24011.00	1.00	13699.00	16710.00	25729.00	70844.00	45054.00	19586.00
Monomethyl glutaric acid Esi- 3.910002	36614.00	127187.00	16940.00	132682.00	34627.00	58073.00	26458.00	24240.00	33881.00	30806.00	37215.00	29945.00	43117.00	34142.00	19463.00	19912.00	24723.00	27903.00	40144.00	24064.00	26681.00	34398.00	67061.00	74745.00	28723.00
C9 H2 N2 O5 S Esi- 0.85099995	346891.00	65007.00	210847.00	343995.00	280415.00	548037.00	265527.00	493041.00	263618.00	478357.00	143199.00	396128.00	495702.00	264024.00	417714.00	446455.00	369209.00	487225.00	275691.00	424291.00	337650.00	405982.00	138208.00	262805.00	316121.00
(R)-Lactate Esi- 0.90500015 :15	3698007.00	18500000.00	5279140.00	11600000.00	11000000.00	2236319.00	3052493.00	2260540.00	4741805.00	4523229.00	6744619.00	3445947.00	2782763.00	6014489.00	2268175.00	3226965.00	3240931.00	2951255.00	855642.00	3680540.00	2104275.00	3827755.00	8243957.00	9071489.00	2809946.00
C8 H12 N8 O4	1.00	183590.00	1.00	132517.00	19461.00	27695.00	1.00	32672.00	1.00	40692.00	1.00	42345.00	1.00	36075.00	1.00	1.00	1.00	25661.00	19120.00	19586.00	78773.00	26827.00	138714.00	47904.00	1.00
C8 H12 N4 O2	53617.00	31115.00	61775.00	30627.00	50092.00	16978.00	37877.00	25644.00	65590.00	20828.00	127870.00	20563.00	28171.00	25697.00	35368.00	18982.00	39173.00	29660.00	17512.00	22174.00	27021.00	24560.00	17011.00	25692.00	22086.00
56.0261@0.9640003	160819.00	295132.00	181248.00	220583.00	240341.00	119231.00	169721.00	122924.00	196390.00	215248.00	169530.00	148633.00	135365.00	157354.00	122212.00	135160.00	178726.00	123087.00	77676.00	141352.00	188699.00	148118.00	207108.00	174786.00	119896.00
C20 H34 O10	58252.00	87296.00	34628.00	39723.00	33539.00	27954.00	64287.00	39756.00	68025.00	68173.00	27862.00	48479.00	46275.00	78503.00	51875.00	24711.00	62114.00	30389.00	14186.00	49394.00	19301.00	49205.00	62355.00	95847.00	45582.00
HT-2 Toxin Esi- 6.3939986	14020.00	73836.00	15864.00	122410.00	33599.00	15008.00	15737.00	24843.00	12644.00	25908.00	22072.00	17863.00	10081.00	30997.00	15482.00	26231.00	16932.00	30128.00	1.00	27113.00	10148.00	39466.00	22759.00	50368.00	32373.00
Clitidine Esi- 2.9850004	281773.00	1128585.00	269022.00	267744.00	482647.00	311283.00	348604.00	372580.00	873650.00	402412.00	612832.00	411038.00	121976.00	413448.00	439754.00	245578.00	291443.00	370635.00	154746.00	331140.00	260231.00	439959.00	546343.00	729858.00	338211.00
C7 H11 N5 O5	1.00	58429.00	1.00	36775.00	6561.00	1.00	17841.00	1.00	32291.00	5995.00	22447.00	6416.00	1.00	10456.00	1.00	1.00	16508.00	1.00	17855.00	1.00	52419.00	8899.00	117752.00	10164.00	6351.00
C22 H17 N2 O5	1.00	66662.00	15648.00	109235.00	16737.00	1.00	13366.00	14523.00	17911.00	13686.00	21545.00	21749.00	1.00	19275.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	46720.00	17432.00	1.00
4-Pentenoic acid, 2-propyl-	17538.00	70428.00	19299.00	126417.00	16384.00	26102.00	1.00	30431.00	1.00	31083.00	1.00	26742.00	26599.00	30558.00	24179.00	14118.00	22768.00	19031.00	1.00	23734.00	23590.00	23707.00	42512.00	35596.00	25554.00
C13 H13 N O3	1.00	55304.00	1.00	12139.00	1.00	16847.00	1.00	26509.00	1.00	44582.00	1.00	44361.00	11402.00	50778.00	10025.00	20224.00	13734.00	33816.00	1.00	33625.00	1.00	36001.00	19029.00	104379.00	34019.00
C27 H44 O11	11135.00	86442.00	17268.00	109974.00	41305.00	20367.00	27009.00	40900.00	32332.00	55096.00	30976.00	51696.00	10364.00	46137.00	14561.00	20989.00	21141.00	36140.00	9329.00	36477.00	21651.00	59615.00	66166.00	119429.00	29982.00
C12 H13 N O4	1.00	96700.00	1.00	105765.00	1.00	1.00	1.00	9346.00	1.00	1.00	7343.00	8208.00	1.00	10537.00	1.00	1.00	6833.00	1.00	1.00	1.00	1.00	9290.00	39761.00	14358.00	1.00
C14 H4 O	30956.00	131307.00	14438.00	194014.00	86340.00	43633.00	37152.00	71930.00	77756.00	107507.00	57004.00	102806.00	17730.00	97722.00	40900.00	54930.00	66027.00	83182.00	24191.00	82316.00	62098.00	96335.00	133937.00	168733.00	77354.00
Alexine	1.00	108267.00	7137.00	67262.00	9467.00	1.00	1.00	11010.00	12870.00	11067.00	25843.00	12658.00	1.00	14392.00	1.00	1.00	1.00	10166.00	1.00	8843.00	1.00	23417.00	19136.00	27995.00	7299.00
Dopamine 3-O-sulfate Esi- 2.9619987	10537.00	59530.00	15573.00	35539.00	29850.00	23364.00	20571.00	37972.00	15280.00	46854.00	1.00	45260.00	21497.00	51947.00	25457.00	25511.00	37366.00	33011.00	1.00	40219.00	1.00	60489.00	55856.00	103882.00	35395.00
Guanidineacetic acid	59367.00	73467.00	53930.00	123145.00	99766.00	50678.00	68212.00	52186.00	63898.00	64113.00	39660.00	67911.00	59653.00	80574.00	44065.00	36419.00	65265.00	56073.00	23531.00	48602.00	53549.00	53625.00	75995.00	82488.00	45615.00
Gentiopicrin	1.00	88071.00	1.00	73277.00	102713.00	1.00	137856.00	1.00	258407.00	1.00	173913.00	16341.00	1.00	17398.00	1.00	1.00	22770.00	1.00	1.00	1.00	22715.00	18185.00	87932.00	38992.00	12982.00
C16 H23 N5 O8	7001.00	28970.00	11822.00	15581.00	19575.00	1.00	10807.00	1.00	19949.00	1.00	95947.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9922.00	9805.00	1.00
C14 H2 N O2	1.00	110658.00	7769.00	45673.00	27046.00	1.00	23450.00	9597.00	26979.00	22592.00	13931.00	31810.00	8447.00	36239.00	9571.00	7776.00	15532.00	20241.00	10956.00	20187.00	45749.00	28054.00	108239.00	71105.00	18945.00
4-Nitroaniline Esi- 1.5729995	69536.00	308450.00	69216.00	224821.00	129976.00	52186.00	89796.00	89293.00	116403.00	123943.00	120182.00	1.00	79802.00	1.00	63448.00	76458.00	1.00	1.00	41822.00	1.00	82440.00	1.00	168342.00	1.00	1.00
Nigakihemiacetal A Esi- 6.5299993	17835.00	73699.00	23494.00	121355.00	39117.00	22852.00	29663.00	37276.00	25093.00	41592.00	34518.00	35372.00	17871.00	33387.00	22514.00	36516.00	29301.00	38481.00	10443.00	36636.00	20932.00	56745.00	39381.00	63987.00	41755.00
Acronycidine	8269.00	74360.00	8380.00	98864.00	18681.00	7607.00	9757.00	10360.00	12020.00	15070.00	8939.00	15886.00	1.00	12291.00	1.00	1.00	9429.00	1.00	1.00	1.00	11800.00	1.00	43639.00	8362.00	1.00
C21 H25 N10 O16	32948.00	52016.00	52777.00	88259.00	68373.00	50069.00	35159.00	43922.00	48176.00	50755.00	15237.00	31740.00	30808.00	32213.00	25437.00	47729.00	45273.00	41469.00	16897.00	52024.00	31243.00	46779.00	25690.00	39128.00	38863.00
C8 H13 N O4 S Esi- 2.538001	1.00	257883.00	43340.00	149335.00	264988.00	1.00	232238.00	15416.00	87676.00	18620.00	47552.00	1.00	1.00	1.00	18856.00	1.00	103614.00	1.00	46776.00	1.00	117169.00	1.00	220549.00	1.00	1.00
C15 H4 N O4	1.00	32521.00	21512.00	17313.00	106501.00	1.00	60959.00	1.00	48682.00	1.00	16143.00	1.00	1.00	1.00	19597.00	1.00	27930.00	1.00	8727.00	1.00	19493.00	1.00	42333.00	1.00	1.00
C17 H21 N O6 S	20369.00	516679.00	68623.00	374398.00	161452.00	57863.00	93994.00	85226.00	116194.00	35490.00	116834.00	109636.00	14897.00	36796.00	16463.00	16225.00	89228.00	22728.00	14146.00	42959.00	139666.00	20596.00	445601.00	40333.00	12806.00
C4 H9 N O3 S	35342.00	64892.00	45865.00	108234.00	121595.00	28405.00	66030.00	43146.00	69223.00	60258.00	50969.00	53208.00	37865.00	50867.00	37573.00	25748.00	57972.00	33609.00	17553.00	38047.00	50617.00	26461.00	45699.00	35225.00	32748.00
C29 H50 N13 O3	100099.00	71627.00	98534.00	70782.00	89711.00	91710.00	94663.00	87866.00	97385.00	83130.00	95188.00	79972.00	100663.00	77140.00	97908.00	87767.00	88904.00	80121.00	102374.00	87055.00	94364.00	80565.00	82694.00	74177.00	84464.00
2-Furoic acid	1.00	151578.00	1.00	98687.00	1.00	1.00	138176.00	1.00	113893.00	1.00	148581.00	1.00	1.00	82779.00	1.00	1.00	1.00	52435.00	1.00	75972.00	77423.00	61129.00	189867.00	93666.00	61923.00
C25 H40 O9	14862.00	135752.00	38836.00	135398.00	40218.00	15742.00	42021.00	27359.00	36897.00	36486.00	34658.00	42609.00	13331.00	42766.00	16824.00	21697.00	21812.00	31573.00	1.00	27643.00	21737.00	39062.00	72979.00	74158.00	31479.00
1-Caffeoyl-beta-D-glucose	8368.00	95709.00	11969.00	85843.00	18825.00	1.00	8751.00	16371.00	12231.00	15318.00	26390.00	16169.00	7938.00	18113.00	12023.00	11200.00	9997.00	14546.00	1.00	14523.00	1.00	25574.00	20935.00	51431.00	15814.00
Tussilagine	96551.00	162995.00	94018.00	120251.00	73185.00	28837.00	150228.00	47962.00	90949.00	69873.00	51370.00	63004.00	8001.00	67082.00	39509.00	24513.00	70678.00	47201.00	33424.00	45996.00	26043.00	57161.00	74752.00	134445.00	39607.00
C9 H13 N O4 S Esi- 2.7730002	1.00	554020.00	1.00	380986.00	1.00	74228.00	1.00	104384.00	1.00	122793.00	1.00	124908.00	37655.00	140747.00	40553.00	78243.00	42473.00	94619.00	33433.00	85581.00	76881.00	117949.00	248794.00	201446.00	90756.00
5-Acetylamino-6-formylamino-3-methyluracil Esi- 3.8489995	14104.00	73026.00	15896.00	71375.00	36436.00	9662.00	22210.00	17389.00	26317.00	25318.00	19100.00	28650.00	11794.00	37616.00	14367.00	15281.00	23049.00	20231.00	1.00	20016.00	9214.00	30929.00	63257.00	66169.00	25305.00
Cascarillin	13875.00	51282.00	14285.00	83371.00	21065.00	12234.00	17081.00	22529.00	14751.00	24877.00	20154.00	17771.00	10966.00	23412.00	12535.00	23078.00	14892.00	23243.00	7491.00	22408.00	9711.00	28200.00	16604.00	29890.00	26230.00
C10 H20 O5 S	12800.00	76218.00	15715.00	48574.00	47707.00	9304.00	28224.00	15307.00	46029.00	21201.00	104486.00	29956.00	10928.00	22936.00	12602.00	14703.00	15069.00	24267.00	1.00	23069.00	8931.00	32230.00	50193.00	62129.00	19684.00
C12 H14 O7 S	1.00	96330.00	1.00	62668.00	12457.00	1.00	8706.00	1.00	1.00	1.00	29944.00	1.00	15772.00	1.00	8620.00	1.00	8914.00	1.00	1.00	1.00	1.00	1.00	88481.00	1.00	1.00
4-Methylthiobutyl-desulfoglucosinolate	1.00	27841.00	1.00	17126.00	1.00	10853.00	1.00	13195.00	1.00	7951.00	1.00	1.00	1.00	1.00	1.00	1.00	17790.00	1.00	1.00	1.00	48973.00	1.00	92336.00	1.00	1.00
Saccharin	8472.00	49092.00	1.00	69187.00	10499.00	1.00	9174.00	34744.00	13903.00	54247.00	23938.00	68606.00	12406.00	40234.00	58610.00	11343.00	14936.00	17977.00	9417.00	17063.00	12801.00	34441.00	31788.00	100276.00	36912.00
N-Nitrosoproline	47116.00	115776.00	50484.00	59769.00	112889.00	34619.00	98807.00	52786.00	119861.00	54835.00	126647.00	72180.00	48844.00	89349.00	62357.00	41780.00	79817.00	40527.00	56109.00	55863.00	64062.00	56316.00	95385.00	68226.00	62787.00
Gabaculine	11589.00	107520.00	11341.00	91495.00	29332.00	14849.00	20157.00	18780.00	25680.00	28083.00	27275.00	28311.00	12029.00	28188.00	12331.00	13637.00	17361.00	20971.00	8525.00	21114.00	16048.00	29318.00	42615.00	64500.00	20101.00
11-beta-hydroxyandrosterone-3-glucuronide Esi- 5.7700005	8158.00	61328.00	11078.00	108480.00	22281.00	10373.00	14925.00	18153.00	12437.00	17291.00	21873.00	16158.00	7811.00	23604.00	10711.00	11645.00	10091.00	13741.00	1.00	12118.00	9561.00	19197.00	35327.00	46628.00	14954.00
(1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate	14882.00	491168.00	12443.00	105527.00	32769.00	66288.00	16599.00	134420.00	20908.00	211346.00	32079.00	230156.00	157779.00	259872.00	124649.00	122400.00	93779.00	181687.00	29346.00	177586.00	100525.00	252916.00	379670.00	585845.00	187695.00
C9 H10 O6 S Esi- 4.311	11481.00	85044.00	10832.00	104594.00	26814.00	19444.00	23531.00	22111.00	26320.00	36547.00	26575.00	45191.00	10064.00	40948.00	10147.00	18019.00	14681.00	15754.00	8743.00	12080.00	16368.00	24863.00	45306.00	60268.00	23004.00
L-Aspartic acid b-semialdehyde	22412.00	138955.00	29977.00	104508.00	42089.00	29946.00	31083.00	40290.00	36061.00	42009.00	47536.00	52252.00	27321.00	47720.00	10848.00	33707.00	54076.00	39444.00	15040.00	41645.00	29251.00	48689.00	89777.00	71422.00	47917.00
3-Methoxy-4-Hydroxyphenylglycol Sulfate Esi- 1.2800002	20368.00	128454.00	24796.00	103261.00	46698.00	19052.00	33047.00	26880.00	9247.00	33255.00	43679.00	31961.00	16641.00	37966.00	1.00	20750.00	25238.00	27012.00	13272.00	26656.00	24368.00	35394.00	54947.00	62791.00	26055.00
C5 H5 N O7	1.00	82063.00	16921.00	43675.00	39271.00	11201.00	19514.00	19822.00	14662.00	28970.00	22894.00	36691.00	1.00	49687.00	14843.00	26559.00	71010.00	31041.00	43822.00	27471.00	77689.00	37713.00	116962.00	65134.00	34909.00
Teniposide	39976.00	65457.00	61851.00	106063.00	81050.00	59033.00	44472.00	51157.00	58676.00	64855.00	19239.00	39137.00	34776.00	37765.00	30336.00	60066.00	52714.00	50129.00	20423.00	61687.00	38304.00	55919.00	29825.00	46939.00	47283.00
C9 H10 O7 S Esi- 5.0180006	16924.00	37695.00	15262.00	97020.00	23485.00	13489.00	9309.00	25517.00	1.00	25148.00	1.00	31235.00	1.00	40245.00	10370.00	23191.00	24492.00	26454.00	13912.00	29496.00	25494.00	45620.00	36863.00	57945.00	33507.00
Costatol	114553.00	10412.00	71828.00	31529.00	92820.00	71625.00	63157.00	54429.00	60555.00	35499.00	27367.00	27434.00	86967.00	22886.00	99808.00	44858.00	74465.00	61405.00	59848.00	33618.00	64036.00	28309.00	17562.00	20219.00	32084.00
C9 H11 N O5 S	1.00	35408.00	1.00	20885.00	1.00	1.00	1.00	1.00	1.00	10343.00	1.00	45632.00	1.00	58062.00	1.00	1.00	1.00	28456.00	16323.00	39925.00	43007.00	53031.00	93101.00	101897.00	43148.00
Aspirin	1.00	12393.00	1.00	104845.00	1.00	1.00	1.00	1.00	1.00	17514.00	1.00	18746.00	1.00	21157.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	7242.00	1.00	11114.00	8160.00
1,2-Dihydroxy-3-keto-5-methylthiopentene Esi- 0.8969998	91046.00	111082.00	101218.00	261814.00	207966.00	43615.00	72686.00	75107.00	166666.00	181066.00	249110.00	76785.00	93230.00	166634.00	74061.00	140506.00	193228.00	172358.00	43980.00	166170.00	53129.00	182884.00	121274.00	211851.00	196666.00
C22 H14 N2 O2	14598.00	466954.00	23953.00	86070.00	48507.00	19775.00	48341.00	43086.00	87989.00	52383.00	81229.00	64408.00	15204.00	58782.00	19212.00	28973.00	24296.00	44034.00	13217.00	44194.00	20746.00	65219.00	86463.00	139956.00	48914.00
6-(alpha-D-Glucosaminyl)-1D-myo-inositol	1.00	94560.00	1.00	109211.00	23101.00	8058.00	11501.00	14867.00	25859.00	26486.00	35236.00	31255.00	8634.00	47785.00	8260.00	10216.00	16890.00	21532.00	1.00	20234.00	11947.00	35269.00	56538.00	99099.00	23355.00
Cortolone-3-glucuronide Esi- 6.046002	15028.00	95110.00	20572.00	126786.00	62777.00	31890.00	41620.00	50637.00	44452.00	63504.00	40605.00	60115.00	15411.00	54694.00	18737.00	32982.00	24178.00	56935.00	9433.00	36187.00	28421.00	72452.00	82413.00	98020.00	43299.00
C17 H17 N5 O2 S	68120.00	202833.00	65085.00	821968.00	53968.00	36385.00	33146.00	97456.00	26350.00	89310.00	52311.00	145507.00	16890.00	140076.00	51379.00	44149.00	93203.00	17453.00	42054.00	31158.00	176909.00	49303.00	308106.00	105863.00	29827.00
Tentoxin Esi- 6.3450007	1.00	46442.00	1.00	32022.00	1.00	1.00	1.00	1.00	1.00	10822.00	1.00	11670.00	1.00	13525.00	1.00	1.00	1.00	1.00	1.00	1.00	15251.00	8721.00	97181.00	18232.00	7706.00
Rehmaionoside C Esi- 6.329	1.00	89713.00	1.00	41368.00	11042.00	1.00	10896.00	1.00	9060.00	1.00	10141.00	8657.00	1.00	9965.00	8066.00	1.00	10577.00	1.00	1.00	1.00	8470.00	1.00	71428.00	15212.00	1.00
C8 H4 O6 S	44462.00	8936.00	23480.00	24865.00	7274.00	41181.00	19600.00	19671.00	16817.00	13433.00	38392.00	21669.00	86027.00	37579.00	16859.00	35239.00	11728.00	8404.00	26988.00	17056.00	14417.00	14523.00	30151.00	10095.00	45358.00
C9 H11 N O5 S Esi- 4.541999	1.00	80635.00	1.00	74159.00	28494.00	10114.00	15185.00	12335.00	15192.00	18222.00	14226.00	19517.00	8147.00	24219.00	10123.00	18872.00	22361.00	23783.00	28432.00	18559.00	65031.00	28953.00	98874.00	52503.00	16464.00
1-Nitronaphthalene-7,8-oxide	22841.00	153531.00	25960.00	138153.00	53703.00	22160.00	44162.00	32537.00	53080.00	45968.00	43528.00	57670.00	17934.00	57577.00	25447.00	26698.00	45638.00	30060.00	18337.00	30635.00	28842.00	45924.00	95550.00	114438.00	38990.00
17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-(hydrogensuccinate)	31412.00	59898.00	49987.00	35135.00	59486.00	104205.00	20973.00	30315.00	73624.00	44074.00	60376.00	42109.00	39231.00	58610.00	43529.00	35105.00	23418.00	75607.00	39206.00	28773.00	60817.00	48683.00	36515.00	64511.00	25625.00
C27 H42 O9	12217.00	63638.00	11862.00	106313.00	23905.00	12004.00	13138.00	14595.00	11849.00	15931.00	20218.00	12959.00	9489.00	18719.00	8104.00	13746.00	10481.00	19931.00	1.00	14265.00	1.00	23922.00	18876.00	35868.00	17853.00
N-Acetyl-L-alanine	18289.00	117065.00	20461.00	82142.00	40146.00	14263.00	38431.00	27891.00	50347.00	41689.00	52012.00	55167.00	17522.00	57741.00	21903.00	24042.00	39113.00	34523.00	13455.00	43768.00	38593.00	48944.00	90211.00	85167.00	52398.00
C10 H4 N O7	1.00	96820.00	1.00	41703.00	1.00	7685.00	1.00	6488.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	89104.00	1.00	45113.00	1.00	61003.00	1.00	90327.00	1.00	1.00
E3040	1.00	57064.00	1.00	90515.00	1.00	9552.00	1.00	11149.00	8716.00	11866.00	16060.00	7293.00	9091.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	15378.00	1.00	1.00
2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine	18302.00	94088.00	18731.00	103864.00	43190.00	23667.00	25107.00	33814.00	38444.00	38514.00	40904.00	42374.00	23251.00	50541.00	25043.00	23763.00	29553.00	34744.00	12534.00	35966.00	21906.00	45399.00	45981.00	79505.00	34856.00
Glycidaldehyde	166022.00	537817.00	191570.00	251550.00	340268.00	142585.00	207473.00	144078.00	290617.00	217943.00	308119.00	161186.00	133955.00	206405.00	144316.00	121159.00	179261.00	122036.00	96237.00	199966.00	116657.00	198674.00	347738.00	239001.00	165725.00
C15 H22 N6 O8	1.00	54686.00	1.00	23240.00	1.00	11635.00	1.00	26599.00	1.00	34170.00	1.00	37972.00	28782.00	43725.00	21772.00	19644.00	15200.00	29766.00	1.00	27829.00	17330.00	38975.00	71832.00	90897.00	27311.00
Montanol	29929.00	29343.00	28684.00	28764.00	26686.00	27314.00	28677.00	26565.00	28263.00	28282.00	26414.00	31670.00	29489.00	27502.00	29172.00	27451.00	29082.00	29222.00	25537.00	29757.00	25628.00	24280.00	24325.00	25513.00	26933.00
(+)-Bornane-2,5-dione	19824.00	63191.00	21509.00	190470.00	33481.00	28519.00	17518.00	42456.00	15704.00	47794.00	16351.00	49493.00	24249.00	39922.00	24780.00	18014.00	35549.00	37751.00	9386.00	25328.00	29068.00	30286.00	50492.00	36075.00	29445.00
C18 H14 N5 O7	1.00	25703.00	1.00	55815.00	1.00	1.00	1.00	10256.00	1.00	17681.00	1.00	25927.00	1.00	33716.00	1.00	6974.00	8976.00	6355.00	1.00	8491.00	1.00	21652.00	42753.00	85010.00	16088.00
N?-Acetyl-L-lysine	1.00	65875.00	1.00	44352.00	1.00	1.00	1.00	1.00	1.00	9486.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	29629.00	1.00	110696.00	1.00	93909.00	9255.00	1.00
L-2-Aminoadipate 6-semialdehyde Esi- 2.7450004	67338.00	1166994.00	125303.00	917139.00	306987.00	87537.00	173956.00	224088.00	268720.00	305787.00	303829.00	324363.00	123334.00	294326.00	135046.00	153901.00	144573.00	168606.00	61530.00	211857.00	150054.00	260650.00	397138.00	551860.00	182052.00
trans-trans-muconic acid Esi- 3.1480007	37543.00	81060.00	29771.00	45881.00	56353.00	1.00	45375.00	18750.00	52191.00	27122.00	22724.00	25483.00	13550.00	13286.00	16418.00	1.00	34296.00	18514.00	1.00	20578.00	22897.00	33683.00	74507.00	68268.00	22947.00
Dimethyl sulfone	10018.00	109669.00	10755.00	82361.00	23589.00	13388.00	17521.00	15008.00	25151.00	21396.00	41414.00	24286.00	10773.00	24551.00	9242.00	7181.00	16395.00	10423.00	14291.00	59548.00	11872.00	86889.00	43171.00	179989.00	69443.00
C21 H32 O8	1.00	29075.00	1.00	17173.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	10121.00	1.00	11718.00	1.00	1.00	1.00	1.00	1.00	1.00	15261.00	10482.00	74267.00	16751.00	1.00
C4 H4 O7 S	21474.00	36999.00	33091.00	30501.00	93352.00	36149.00	10143.00	50740.00	14376.00	77838.00	14133.00	36826.00	52461.00	31271.00	16620.00	35576.00	33313.00	72290.00	7285.00	41406.00	12511.00	25997.00	26321.00	110033.00	15109.00
C8 H15 O9 S	1.00	27334.00	23454.00	12264.00	97814.00	1.00	99373.00	1.00	100558.00	1.00	14800.00	1.00	1.00	1.00	10153.00	1.00	34019.00	1.00	12917.00	1.00	28281.00	1.00	36205.00	1.00	1.00
C16 H17 N2 O10 S	1.00	53553.00	5635.00	82769.00	20446.00	6943.00	10871.00	12549.00	14006.00	16863.00	13409.00	19752.00	1.00	22733.00	1.00	5795.00	9736.00	13826.00	1.00	11160.00	6856.00	19693.00	13087.00	51551.00	11192.00
C16 H19 N O7 S	27481.00	268805.00	40637.00	406855.00	77543.00	22345.00	65156.00	32438.00	87800.00	42708.00	85306.00	70953.00	14504.00	70710.00	15590.00	24196.00	33849.00	29512.00	19001.00	26864.00	55843.00	41752.00	192939.00	77256.00	23292.00
C16 H17 N O2 S	8613.00	45295.00	9784.00	83476.00	20413.00	12085.00	13454.00	17695.00	11372.00	22834.00	11628.00	21935.00	1.00	20688.00	8537.00	11300.00	12197.00	20825.00	1.00	16016.00	13289.00	24369.00	32990.00	39391.00	12879.00
C27 H38 N4 O5	17194.00	96814.00	17737.00	83761.00	35637.00	1.00	30621.00	9605.00	52711.00	11912.00	61642.00	11346.00	11753.00	10300.00	15572.00	1.00	19504.00	1.00	1.00	1.00	15414.00	1.00	54967.00	10744.00	1.00
C19 H30 O6 S	86565.00	575441.00	118444.00	550823.00	198757.00	93646.00	125724.00	120619.00	146835.00	159379.00	231325.00	158936.00	77933.00	145065.00	89632.00	92919.00	128523.00	161348.00	43408.00	118196.00	100108.00	187461.00	348777.00	338905.00	123136.00
C17 H6 N O5	36158.00	29636.00	24844.00	17755.00	29676.00	9903.00	15186.00	20080.00	21652.00	24988.00	9231.00	26879.00	22773.00	32195.00	14986.00	12215.00	16553.00	17785.00	25531.00	18622.00	41775.00	28403.00	93298.00	61884.00	19504.00
C22 H34 O8	15296.00	49019.00	13723.00	77940.00	26099.00	17267.00	20266.00	19556.00	21005.00	20796.00	24937.00	21989.00	11896.00	24089.00	13873.00	19360.00	14876.00	26596.00	8735.00	24730.00	12428.00	31428.00	22746.00	42026.00	22534.00
C15 H20 N6 O8	11610.00	95009.00	12558.00	81974.00	27990.00	14340.00	19153.00	18941.00	24671.00	24357.00	31383.00	27908.00	11263.00	30447.00	12587.00	14418.00	18834.00	22112.00	7993.00	19805.00	15755.00	26143.00	42078.00	58387.00	20750.00
Carnosol	16862.00	32513.00	16583.00	81171.00	25977.00	18564.00	12635.00	26873.00	7105.00	21464.00	11022.00	13358.00	14285.00	34722.00	20799.00	39263.00	18051.00	31787.00	8938.00	30492.00	10488.00	32946.00	13006.00	24063.00	47524.00
C17 H10 N11 O5	73904.00	50251.00	64208.00	39215.00	84712.00	13848.00	73052.00	14773.00	63771.00	18182.00	59349.00	23770.00	59288.00	31444.00	50057.00	28167.00	32369.00	25464.00	18153.00	19186.00	31257.00	24068.00	56735.00	34409.00	27039.00
Xanthine Esi- 1.5260006	11911.00	62803.00	10900.00	102557.00	25379.00	16255.00	16696.00	24296.00	23909.00	23769.00	42639.00	27289.00	10836.00	28432.00	13027.00	15670.00	11822.00	21476.00	1.00	22101.00	12039.00	29924.00	24769.00	40500.00	19371.00
C7 H4 N6 O2 Esi- 4.0709996	48497.00	337974.00	52695.00	457208.00	115467.00	70809.00	95926.00	104221.00	95021.00	188497.00	127977.00	254829.00	45280.00	259177.00	53024.00	119888.00	76108.00	111162.00	42999.00	95066.00	79508.00	192460.00	259950.00	431943.00	152186.00
4-Methylthiobutyl-desulfoglucosinolate Esi- 5.819	1.00	26442.00	1.00	84717.00	1.00	1.00	1.00	8148.00	1.00	7679.00	1.00	8841.00	1.00	1.00	1.00	1.00	13768.00	1.00	8918.00	1.00	28754.00	1.00	47157.00	1.00	1.00
C18 H22 N20 O3	1.00	34005.00	1.00	79007.00	1.00	8635.00	1.00	14061.00	1.00	12013.00	9658.00	7438.00	1.00	21412.00	9178.00	17958.00	6349.00	16854.00	1.00	13014.00	1.00	20904.00	6592.00	16105.00	22192.00
Purpurogallin Esi- 5.1750016	13589.00	69804.00	15449.00	88911.00	33765.00	13802.00	23513.00	18997.00	26754.00	24040.00	21262.00	25596.00	13199.00	30775.00	15141.00	14450.00	21409.00	21565.00	10037.00	19028.00	21614.00	26856.00	49672.00	54856.00	20091.00
Picrasin F	9279.00	15934.00	22897.00	80119.00	37146.00	12424.00	9498.00	56815.00	1.00	57760.00	9394.00	1.00	14421.00	24244.00	25876.00	34649.00	53105.00	38134.00	1.00	15804.00	7623.00	32021.00	8365.00	17205.00	24983.00
C13 H25 N O3	31703.00	34606.00	24780.00	44998.00	23219.00	40773.00	28454.00	34375.00	27707.00	19927.00	32788.00	28204.00	37682.00	38835.00	27104.00	90480.00	29400.00	37377.00	24447.00	32692.00	40153.00	44564.00	55053.00	33678.00	42858.00
?-Glutamyl-?-aminobutyraldehyde Esi- 3.483001	1.00	76366.00	1.00	37756.00	1.00	1.00	1.00	1.00	1.00	8909.00	1.00	9065.00	1.00	8985.00	1.00	1.00	1.00	1.00	20588.00	1.00	78797.00	1.00	90701.00	16081.00	1.00
3-hydroxy-tetradecanedioic acid	1.00	37111.00	1.00	49638.00	1.00	22323.00	22303.00	34658.00	25857.00	42193.00	1.00	61036.00	18599.00	50595.00	26363.00	26122.00	40268.00	43683.00	1.00	45189.00	1.00	39585.00	24751.00	101802.00	45348.00
3-keto valeric acid Esi- 3.3349993	43268.00	296136.00	45185.00	422236.00	112181.00	19304.00	53136.00	28801.00	70604.00	50387.00	75065.00	39513.00	54379.00	65229.00	52384.00	66241.00	39735.00	33203.00	22526.00	47294.00	55887.00	49222.00	146688.00	112786.00	40593.00
11-beta-hydroxyandrosterone-3-glucuronide Esi- 6.0460014	26171.00	105053.00	33683.00	149434.00	75154.00	23421.00	31630.00	63627.00	56107.00	52969.00	32982.00	51828.00	23681.00	49091.00	31608.00	26792.00	26098.00	44111.00	1.00	39179.00	33499.00	58654.00	64515.00	112290.00	35401.00
C19 H22 N13 O4	1.00	104237.00	1.00	53093.00	1.00	1.00	1.00	16495.00	1.00	18479.00	1.00	24535.00	1.00	27874.00	14548.00	12981.00	11114.00	15637.00	12944.00	17195.00	41369.00	25331.00	260082.00	47839.00	18528.00
C17 H10 O5	1.00	32013.00	1.00	21730.00	17035.00	1.00	89794.00	1.00	51161.00	1.00	21844.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	17675.00	13054.00	1.00
Oxmetidine	9918.00	234085.00	11982.00	173651.00	37620.00	11676.00	27591.00	15282.00	40982.00	17959.00	31025.00	16548.00	11909.00	11584.00	32188.00	7879.00	120140.00	8084.00	37680.00	1.00	185653.00	8932.00	532602.00	28633.00	7763.00
C11 H18 O4	8782.00	43292.00	8996.00	116274.00	13462.00	13399.00	10224.00	19051.00	9913.00	21421.00	1.00	29918.00	13305.00	22270.00	1.00	10640.00	10116.00	27398.00	1.00	20394.00	8657.00	20596.00	18573.00	66341.00	30672.00
Tuberonic acid glucoside Esi- 4.923998	1.00	82035.00	1.00	74687.00	1.00	9093.00	1.00	8811.00	1.00	7504.00	1.00	10165.00	1.00	22214.00	1.00	15719.00	7005.00	24937.00	1.00	17415.00	9019.00	19356.00	29064.00	34875.00	14509.00
C12 H12 N3 O13	26513.00	52211.00	11430.00	49276.00	89457.00	16947.00	25818.00	13444.00	36153.00	46882.00	17303.00	23208.00	25138.00	34220.00	11264.00	12803.00	11718.00	46951.00	1.00	18924.00	1.00	27064.00	16370.00	59303.00	15412.00
Succinic anhydride Esi- 1.5810003	29612.00	128794.00	34647.00	97038.00	74766.00	38335.00	50170.00	53428.00	55485.00	81525.00	1.00	80967.00	56870.00	85521.00	56938.00	48724.00	77071.00	68764.00	19546.00	72530.00	1.00	88384.00	90652.00	168521.00	74321.00
2'-O-Methyladenosine Esi- 1.2630004	33910.00	91730.00	33986.00	80936.00	45532.00	43546.00	39121.00	52170.00	40061.00	41568.00	56570.00	48157.00	30440.00	49137.00	32580.00	35094.00	43547.00	44357.00	37562.00	43157.00	38772.00	48439.00	65104.00	64460.00	45469.00
C5 H3 N4 O3	24717.00	177432.00	26457.00	176516.00	59659.00	13635.00	40058.00	14578.00	54547.00	62933.00	50394.00	68239.00	17667.00	83127.00	11382.00	40694.00	34247.00	67983.00	18311.00	59328.00	34604.00	84359.00	88837.00	153242.00	58965.00
C8 H4 N2 O8	29212.00	541889.00	35464.00	134453.00	59266.00	26333.00	62306.00	34157.00	88629.00	48118.00	155641.00	57426.00	28123.00	77138.00	27209.00	25385.00	34451.00	25619.00	27080.00	41271.00	31625.00	59866.00	142454.00	153927.00	39210.00
C18 H36 N11	45747.00	31477.00	23432.00	17680.00	20678.00	27644.00	19397.00	29798.00	25524.00	19595.00	20173.00	21140.00	25268.00	27188.00	20022.00	18876.00	24532.00	20134.00	19099.00	28079.00	26407.00	20301.00	26343.00	13320.00	28323.00
Dibenzothiophene	25186.00	57649.00	27338.00	100349.00	47397.00	29410.00	25739.00	40105.00	27753.00	48389.00	31610.00	36585.00	27000.00	42254.00	28576.00	29366.00	35754.00	44110.00	13033.00	31355.00	26567.00	41167.00	41445.00	56196.00	27506.00
Propanethial S-oxide	1.00	29896.00	28683.00	14127.00	106903.00	1.00	111321.00	1.00	114163.00	1.00	21815.00	1.00	1.00	1.00	12046.00	1.00	37342.00	1.00	13465.00	1.00	23721.00	1.00	41069.00	1.00	1.00
C24 H31 N O9	1.00	68737.00	1.00	91626.00	14659.00	11795.00	7705.00	17901.00	11146.00	22245.00	13614.00	21738.00	1.00	20726.00	6584.00	10639.00	9050.00	13268.00	1.00	9853.00	7081.00	14550.00	29489.00	28159.00	10385.00
Trinexapac-ethyl	94164.00	97191.00	90355.00	86548.00	96265.00	94290.00	89976.00	88351.00	85933.00	92153.00	94158.00	87249.00	87165.00	91533.00	94580.00	83134.00	91793.00	91946.00	83449.00	93170.00	83478.00	85248.00	89327.00	84075.00	87151.00
Doxazosin Esi- 6.125	1.00	37734.00	1.00	91054.00	8156.00	1.00	1.00	11843.00	1.00	13270.00	1.00	17693.00	1.00	19974.00	1.00	7532.00	8697.00	1.00	1.00	1.00	13292.00	1.00	37950.00	16560.00	1.00
C11 H9 N4 O5	16007.00	90451.00	7029.00	75113.00	1.00	7971.00	1.00	8209.00	7507.00	7401.00	13454.00	9837.00	19004.00	11142.00	8634.00	1.00	10311.00	1.00	1.00	1.00	1.00	8556.00	37356.00	18280.00	8243.00
C18 H22 O10 Esi- 6.6779985	1.00	48180.00	7684.00	78238.00	10899.00	1.00	9170.00	10003.00	13222.00	13369.00	15255.00	13493.00	1.00	11740.00	1.00	1.00	9863.00	13009.00	1.00	10689.00	7127.00	12562.00	22476.00	28119.00	1.00
C22 H27 N8 O4	1.00	25912.00	7483.00	75408.00	9384.00	8535.00	6958.00	12956.00	1.00	11022.00	1.00	12215.00	1.00	10809.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	16248.00	10408.00	1.00
C17 H17 N4	18572.00	62871.00	29776.00	74348.00	86211.00	1.00	18448.00	28322.00	85976.00	40073.00	40348.00	39596.00	20073.00	45543.00	1.00	1.00	42279.00	33292.00	15851.00	28193.00	30948.00	38977.00	8827.00	62755.00	22875.00
C10 H18 N2 O4	1.00	89606.00	1.00	47282.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9983.00	1.00	1.00	1.00	1.00	1.00	1.00	50214.00	1.00	70437.00	1.00	139194.00	14935.00	1.00
C4 H2 N4 O S	103823.00	134525.00	82551.00	159379.00	139828.00	92939.00	62609.00	125568.00	78295.00	126147.00	51073.00	96583.00	82170.00	73446.00	110457.00	74559.00	96330.00	77425.00	39008.00	68689.00	58336.00	82611.00	61670.00	114328.00	61340.00
C35 H47 N O4	136587.00	133593.00	125146.00	100792.00	113976.00	109626.00	134510.00	122674.00	139411.00	108191.00	110550.00	134059.00	120091.00	111405.00	141634.00	101226.00	132704.00	121356.00	101609.00	111537.00	133032.00	118759.00	101669.00	132040.00	132173.00
Succinic acid Esi- 1.2179997	58675.00	238229.00	76674.00	160933.00	97932.00	55489.00	84749.00	73473.00	109051.00	85866.00	92070.00	101068.00	56203.00	91098.00	68499.00	74835.00	90093.00	174004.00	56824.00	85608.00	96600.00	86564.00	156647.00	155744.00	91434.00
Marinobufagenin	1.00	51919.00	1.00	56201.00	1.00	9042.00	1.00	12713.00	1.00	22308.00	1.00	30426.00	1.00	42651.00	1.00	28299.00	1.00	50400.00	1.00	33124.00	9753.00	44501.00	31182.00	93543.00	40881.00
Triethylenemelamine	13069.00	79159.00	16325.00	47490.00	44604.00	9351.00	24925.00	18685.00	32865.00	32661.00	21693.00	35425.00	14756.00	45679.00	21104.00	15800.00	27730.00	27563.00	12842.00	22600.00	35132.00	38617.00	94915.00	74547.00	26604.00
8-Hydroxy-7-methylguanine	18867.00	99379.00	20320.00	92059.00	46603.00	22700.00	30351.00	33639.00	53213.00	42621.00	59852.00	50477.00	17457.00	49635.00	26638.00	23179.00	26504.00	35996.00	11167.00	33757.00	26198.00	53050.00	47471.00	91549.00	34961.00
C20 H28 O11	1.00	88587.00	7222.00	77791.00	19418.00	1.00	24578.00	11422.00	36135.00	15849.00	51161.00	18958.00	1.00	20605.00	1.00	1.00	7901.00	7769.00	1.00	10340.00	15316.00	18801.00	55929.00	36517.00	10903.00
3-Methylxanthine	15936.00	85125.00	17810.00	100349.00	46061.00	16449.00	20865.00	23901.00	32245.00	29622.00	42093.00	32298.00	13269.00	34003.00	14976.00	16191.00	22268.00	26354.00	10310.00	23161.00	17764.00	35774.00	38725.00	71881.00	22222.00
C14 H14 N6 O8	1.00	42894.00	1.00	75759.00	1.00	1.00	1.00	10045.00	1.00	8905.00	1.00	8589.00	1.00	10173.00	1.00	1.00	8912.00	1.00	1.00	1.00	1.00	12286.00	40475.00	21458.00	8654.00
C9 H7 N O6 S	1.00	55086.00	1.00	84689.00	1.00	9066.00	1.00	13981.00	1.00	16156.00	1.00	10096.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	21034.00	9897.00	1.00
Androsterone sulfate Esi- 7.589	97556.00	413015.00	118029.00	719901.00	283521.00	100097.00	153676.00	139235.00	144179.00	167791.00	126608.00	146485.00	96740.00	126693.00	108139.00	73329.00	125111.00	127680.00	35996.00	93690.00	87332.00	126709.00	277216.00	207202.00	74875.00
Ethionine	1.00	94314.00	1.00	106643.00	11900.00	11912.00	1.00	12073.00	14165.00	13714.00	31314.00	13093.00	12432.00	10895.00	9073.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	27183.00	19414.00	1.00
C12 H14 N6	76870.00	95756.00	8516.00	94213.00	20026.00	116858.00	12886.00	10126.00	17451.00	14282.00	875146.00	14261.00	9555.00	16861.00	10760.00	80672.00	12882.00	12850.00	43700.00	9424.00	10396.00	17865.00	32038.00	43220.00	10472.00
cis-2-Carboxycyclohexyl-acetic acid	1.00	65327.00	1.00	94840.00	36159.00	15639.00	28222.00	24449.00	38985.00	18287.00	31441.00	17942.00	1.00	31458.00	13830.00	16695.00	29730.00	14842.00	1.00	16448.00	20290.00	19542.00	41904.00	45878.00	15965.00
Pancratistatin Esi- 1.9319996	1.00	104322.00	1.00	99654.00	12944.00	1.00	10964.00	1.00	17838.00	17677.00	17956.00	28907.00	1.00	29852.00	1.00	1.00	1.00	15197.00	1.00	1.00	15202.00	15825.00	58545.00	40764.00	14563.00
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside	1.00	31304.00	1.00	10826.00	1.00	9572.00	1.00	21147.00	1.00	31840.00	1.00	28899.00	16584.00	39835.00	1.00	16722.00	1.00	32437.00	1.00	30066.00	30630.00	35964.00	55287.00	85944.00	29464.00
Eriocarpin	18246.00	56670.00	21421.00	92381.00	32593.00	18725.00	23998.00	29540.00	20330.00	30883.00	21167.00	25693.00	17957.00	27833.00	17652.00	24886.00	23731.00	40629.00	13257.00	34383.00	17156.00	40541.00	29631.00	54423.00	29372.00
C21 H36 N3 O9	1.00	96649.00	1.00	80644.00	1.00	1.00	1.00	1.00	1.00	10106.00	1.00	12929.00	1.00	15718.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11899.00	55342.00	22074.00	13088.00
3-Indolyllactic acid	19103.00	70379.00	16371.00	85364.00	41540.00	15212.00	26615.00	21419.00	33309.00	30911.00	26525.00	31218.00	15516.00	41031.00	17695.00	16264.00	25632.00	27488.00	9797.00	21260.00	20813.00	32427.00	57459.00	60495.00	24042.00
C6 H11 O8	1.00	118210.00	1.00	80910.00	1.00	1.00	1.00	21601.00	1.00	37451.00	1.00	45061.00	1.00	49213.00	21266.00	27653.00	19832.00	42099.00	1.00	41539.00	23978.00	55838.00	77191.00	103615.00	40502.00
C6 H7 N5 S	14507.00	68142.00	14052.00	89180.00	31169.00	16324.00	22465.00	21240.00	36024.00	28976.00	39097.00	34594.00	15082.00	38793.00	12218.00	16821.00	22153.00	29603.00	8407.00	26905.00	13048.00	37458.00	47219.00	57840.00	27028.00
3,4-Dihydroxymandelonitrile Esi- 3.0479999	1.00	102410.00	1.00	73519.00	1.00	1.00	16487.00	1.00	19403.00	1.00	30786.00	22805.00	1.00	42233.00	1.00	1.00	1.00	16073.00	1.00	29113.00	1.00	36503.00	68217.00	66795.00	29835.00
4-Pyridoxic acid Esi- 2.806 :23	816431.00	6291861.00	1113873.00	6132631.00	2500544.00	989906.00	1462912.00	1363250.00	2277006.00	1681181.00	2542352.00	1760749.00	954889.00	1722086.00	2104844.00	789534.00	1469967.00	1130749.00	560382.00	1062564.00	1289593.00	1551729.00	3232585.00	2800213.00	961523.00
C10 H14 O5 S2	1.00	37980.00	8657.00	33328.00	62368.00	1.00	80815.00	1.00	74768.00	1.00	37133.00	1.00	7969.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	7793.00	1.00	40159.00	7674.00	1.00
8-Hydroxy-7-methylguanine Esi- 2.2820003	19943.00	90132.00	22168.00	91764.00	48880.00	22767.00	33177.00	33818.00	44041.00	44142.00	61889.00	50102.00	15834.00	56832.00	1.00	22079.00	29325.00	40724.00	1.00	38278.00	27919.00	57530.00	54719.00	101437.00	38636.00
Aspidinol	1.00	41111.00	18074.00	52770.00	35508.00	31404.00	25910.00	31542.00	33251.00	34133.00	19426.00	30833.00	29784.00	34625.00	104335.00	23289.00	69768.00	21223.00	1.00	29827.00	16415.00	30945.00	34018.00	54670.00	25441.00
Fraxin	1.00	84342.00	1.00	140577.00	13609.00	10855.00	10268.00	19874.00	18760.00	20545.00	11528.00	22742.00	10491.00	25598.00	14840.00	11505.00	22587.00	12498.00	1.00	16085.00	15671.00	23958.00	80759.00	56927.00	21108.00
2,8-Dihydroxyquinoline-beta-D-glucuronide	10030.00	79223.00	12480.00	79823.00	27612.00	10010.00	27099.00	15501.00	28884.00	19794.00	26461.00	23150.00	9542.00	25191.00	8839.00	10994.00	11366.00	16411.00	1.00	15205.00	10741.00	23030.00	34605.00	49231.00	17244.00
3-Mercaptolactate	15583.00	108154.00	13230.00	65099.00	60187.00	1.00	19727.00	11245.00	30544.00	14329.00	30175.00	14705.00	9087.00	16032.00	9176.00	1.00	11828.00	8756.00	1.00	6688.00	8970.00	11908.00	37164.00	24081.00	7789.00
4'-O-beta-D-Glucosyl-cis-p-coumarate	1.00	82335.00	1.00	46683.00	14592.00	1.00	9750.00	1.00	8198.00	7984.00	8132.00	13562.00	1.00	12845.00	12417.00	8869.00	13098.00	9796.00	7637.00	8921.00	15170.00	13896.00	69098.00	23605.00	9303.00
C10 H15 N4 O6 S2	9352.00	74502.00	8057.00	53100.00	19012.00	8154.00	17364.00	9855.00	31633.00	11490.00	31894.00	10661.00	1.00	8685.00	1.00	1.00	9914.00	1.00	1.00	1.00	13644.00	1.00	41847.00	11378.00	1.00
C7 H8 O6 S Esi- 3.3440013	17888.00	86028.00	13917.00	47013.00	40561.00	1.00	25568.00	7318.00	22299.00	15202.00	17903.00	25829.00	10027.00	39056.00	13281.00	20396.00	24610.00	19421.00	22315.00	13584.00	45361.00	41888.00	67541.00	91120.00	26273.00
C32 H45 N O5 Esi- 13.955996	67018.00	98471.00	83099.00	66048.00	74871.00	99418.00	77514.00	73582.00	109011.00	93532.00	98066.00	70362.00	87440.00	60610.00	71539.00	73499.00	81792.00	100251.00	71139.00	84854.00	93936.00	95333.00	76390.00	70420.00	92699.00
Catalposide	1.00	29840.00	1.00	38868.00	1.00	20522.00	1.00	34863.00	1.00	48278.00	1.00	46499.00	30332.00	55968.00	21455.00	23453.00	1.00	36690.00	12034.00	37788.00	28696.00	49851.00	82087.00	100818.00	34038.00
C12 H10 N8 O2 S	1.00	99695.00	1.00	40731.00	19548.00	1.00	17584.00	1.00	25964.00	10459.00	22330.00	14583.00	1.00	15561.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11130.00	30653.00	33597.00	1.00
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol	78759.00	91516.00	74398.00	95429.00	79773.00	80471.00	78136.00	80889.00	82398.00	80651.00	79069.00	85101.00	81052.00	80853.00	80034.00	79477.00	79057.00	77386.00	78363.00	81037.00	80276.00	86101.00	85530.00	93974.00	79138.00
Pantetheine	20442.00	82231.00	22621.00	46865.00	34261.00	23463.00	30145.00	30114.00	33969.00	35073.00	42472.00	32190.00	23783.00	36088.00	27162.00	29733.00	32369.00	33886.00	21583.00	34356.00	28779.00	40270.00	65729.00	62797.00	34647.00
Chaparrin	1.00	80184.00	1.00	69403.00	1.00	6611.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	7487.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	22499.00	11402.00	1.00
C18 H10 N2 O3	1.00	181953.00	1.00	102086.00	33829.00	1.00	23448.00	18690.00	38509.00	28426.00	40614.00	38617.00	1.00	32726.00	1.00	12381.00	15289.00	24437.00	1.00	14970.00	17568.00	28504.00	63519.00	72335.00	20651.00
Purine	604277.00	6809030.00	649581.00	4943819.00	1603151.00	845232.00	1565149.00	1249716.00	1666571.00	1659112.00	1794417.00	1708667.00	808197.00	2276614.00	755846.00	990776.00	1114284.00	1406619.00	384325.00	1291749.00	1006256.00	2235616.00	2706880.00	4425116.00	1383717.00
4-Methylene-L-glutamate Esi- 1.1500001	62450.00	707769.00	57137.00	498263.00	208186.00	63249.00	111817.00	118177.00	157410.00	225846.00	108750.00	269722.00	49447.00	368294.00	31004.00	148875.00	70100.00	268980.00	29478.00	257186.00	107216.00	366962.00	399656.00	769761.00	260553.00
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide Esi- 7.345999	1.00	76575.00	1.00	72499.00	23494.00	1.00	1.00	1.00	37935.00	14742.00	47139.00	1.00	14042.00	1.00	13775.00	1.00	16601.00	1.00	1.00	1.00	11909.00	1.00	46043.00	1.00	1.00
C9 H7 N3 O8	12456.00	49355.00	11434.00	64957.00	15447.00	16055.00	11358.00	33151.00	13213.00	41913.00	16020.00	52684.00	9587.00	57397.00	12878.00	26864.00	30552.00	24848.00	14430.00	30261.00	25323.00	46945.00	63125.00	79636.00	40706.00
C3 H9 N O2 S	17464.00	131238.00	21308.00	138940.00	65983.00	27901.00	63000.00	37184.00	100031.00	42002.00	95824.00	47527.00	31962.00	48060.00	32016.00	24319.00	44773.00	31594.00	29888.00	33603.00	52170.00	41601.00	123120.00	59424.00	31171.00
Didrovaltratum Esi- 5.68	1.00	43410.00	1.00	108943.00	9180.00	1.00	1.00	14335.00	1.00	16462.00	11066.00	1.00	1.00	26025.00	1.00	9183.00	9936.00	18494.00	1.00	17776.00	1.00	29181.00	1.00	26054.00	27505.00
C13 H17 N O3 S	141416.00	266106.00	135270.00	167289.00	192729.00	157926.00	117207.00	167581.00	149009.00	180370.00	181935.00	164219.00	173366.00	171122.00	145226.00	158447.00	143684.00	181781.00	106616.00	161581.00	117669.00	147854.00	129226.00	144450.00	160390.00
N-Acetylgalactosamine 4-sulfate Esi- 0.89100033	53788.00	360633.00	68081.00	337784.00	109585.00	100409.00	106793.00	137875.00	131989.00	159629.00	188862.00	178292.00	90958.00	196976.00	81345.00	104062.00	79605.00	118244.00	48333.00	137017.00	66351.00	182800.00	169477.00	286188.00	132787.00
C6 H4 O8	1.00	85291.00	1.00	71800.00	1.00	1.00	1.00	1.00	1.00	8562.00	8038.00	14478.00	1.00	17052.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	10853.00	7077.00	19241.00	7219.00
PI(18:0/16:1(9Z))	14670.00	54669.00	16698.00	79416.00	33517.00	16284.00	19222.00	24713.00	24132.00	26815.00	27202.00	23840.00	13847.00	23111.00	14625.00	15034.00	19539.00	27563.00	7058.00	24302.00	13265.00	33926.00	29179.00	54116.00	21150.00
Ribothymidine	15526.00	575934.00	19562.00	673888.00	46444.00	16933.00	108803.00	29858.00	52806.00	213078.00	202821.00	228263.00	16377.00	185739.00	17780.00	117837.00	181612.00	33662.00	10645.00	30936.00	27323.00	47673.00	329932.00	94426.00	34879.00
C6 H2 N4 Esi- 1.2480001	1133047.00	4205940.00	1127903.00	4171310.00	1874174.00	1214452.00	1480782.00	1468281.00	1962955.00	1747574.00	2032503.00	1817743.00	1047696.00	1951955.00	1361150.00	1105589.00	1447887.00	1626738.00	744142.00	1453438.00	1312107.00	1852598.00	2544792.00	2990848.00	1458178.00
C26 H19 N2 O4	1.00	77998.00	1.00	54634.00	19122.00	7376.00	10344.00	10790.00	13641.00	13509.00	13713.00	15571.00	1.00	13029.00	1.00	1.00	7387.00	1.00	1.00	1.00	11346.00	7019.00	63612.00	13984.00	1.00
cis-?-D-Glucosyl-2-hydroxycinnamate Esi- 4.1370006	1.00	66106.00	1.00	63264.00	24065.00	1.00	17873.00	15675.00	12593.00	18615.00	13301.00	20725.00	1.00	28843.00	1.00	8877.00	22280.00	10082.00	8792.00	13970.00	15210.00	30666.00	78731.00	57894.00	26824.00
C8 H10 O6 Esi- 0.9090003	65703.00	241925.00	73864.00	180422.00	109356.00	52930.00	88729.00	90717.00	136776.00	114863.00	27333.00	133050.00	53390.00	70976.00	57844.00	63707.00	76012.00	55243.00	46430.00	83230.00	90032.00	44727.00	123664.00	153069.00	100744.00
Oxalomalic Acid	1.00	84405.00	1.00	68563.00	26133.00	9148.00	21980.00	10963.00	27325.00	15926.00	18726.00	16326.00	10604.00	18801.00	11977.00	9287.00	12701.00	15655.00	1.00	11053.00	11166.00	16605.00	40457.00	36515.00	13796.00
Pymetrozine	1.00	86001.00	1.00	68579.00	18871.00	9170.00	12028.00	11665.00	17231.00	18307.00	22744.00	18798.00	1.00	20144.00	7821.00	10260.00	10397.00	15459.00	1.00	13955.00	10011.00	20393.00	33460.00	51186.00	12226.00
(R)-Lactate Esi- 3.2819993	67768.00	225887.00	86827.00	259034.00	198544.00	112220.00	121485.00	165326.00	163200.00	27878.00	136301.00	38437.00	106209.00	43535.00	129083.00	143396.00	231272.00	237771.00	75142.00	241995.00	121995.00	31512.00	200393.00	98909.00	261115.00
C22 H20 O11	1.00	20591.00	25474.00	27678.00	31343.00	1.00	13439.00	1.00	7118.00	1.00	8258.00	1.00	1.00	1.00	13389.00	1.00	24746.00	1.00	7380.00	1.00	19646.00	1.00	68521.00	1.00	1.00
Euparotin acetate	1.00	75420.00	1.00	51061.00	17087.00	1.00	1.00	1.00	9014.00	7450.00	1.00	8590.00	1.00	10808.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	10058.00	20690.00	50879.00	1.00
Herbacetin	1.00	78569.00	1.00	62186.00	1.00	1.00	1.00	1.00	1.00	1.00	11364.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	12956.00	1.00	68119.00	1.00	1.00
C4 H6 O8 S	1.00	17035.00	1.00	20300.00	9683.00	1.00	56931.00	1.00	85161.00	10366.00	59355.00	48190.00	1.00	29561.00	1.00	1.00	1.00	1.00	21363.00	34002.00	10584.00	77162.00	45018.00	36752.00	14012.00
Thiothixene	1.00	64110.00	1.00	69790.00	21743.00	1.00	19465.00	6767.00	26775.00	18245.00	32288.00	23876.00	13838.00	22254.00	12531.00	1.00	9513.00	7454.00	1.00	1.00	6764.00	10468.00	35297.00	49534.00	6909.00
C29 H30 N24	1.00	7142.00	1.00	13178.00	1.00	1.00	1.00	7897.00	1.00	20292.00	1.00	17629.00	6769.00	24088.00	1.00	1.00	1.00	11760.00	1.00	10031.00	1.00	18223.00	50996.00	90513.00	7612.00
C7 H10 N6 O2	24535.00	41268.00	19216.00	54074.00	26262.00	25504.00	57379.00	28472.00	57177.00	44333.00	19880.00	50536.00	42210.00	51718.00	44961.00	26819.00	66625.00	36625.00	19675.00	38026.00	26163.00	43467.00	38102.00	90922.00	38451.00
5-Methylangelicin	145339.00	212682.00	124736.00	218398.00	145120.00	63733.00	99435.00	94739.00	132645.00	119256.00	103578.00	133556.00	51994.00	116867.00	61111.00	74140.00	79275.00	98829.00	28730.00	95570.00	95151.00	72696.00	171992.00	178114.00	110319.00
PGE3	8443.00	73574.00	22603.00	82077.00	65513.00	1.00	56799.00	11909.00	79327.00	11761.00	57322.00	1.00	11317.00	13627.00	19079.00	13487.00	17610.00	12343.00	1.00	11718.00	16694.00	13669.00	44918.00	15541.00	14914.00
Gentisic acid Esi- 4.2130003	1.00	74216.00	1.00	97055.00	15933.00	1.00	14160.00	1.00	26177.00	11669.00	21994.00	1.00	8597.00	12144.00	1.00	1.00	12289.00	1.00	1.00	1.00	13786.00	1.00	57321.00	24224.00	1.00
C26 H36 N7 O4	9812.00	71146.00	11760.00	78232.00	23798.00	9650.00	13917.00	15281.00	19126.00	16976.00	22261.00	18454.00	9292.00	21807.00	9502.00	9258.00	12965.00	16007.00	1.00	13240.00	10214.00	20551.00	30566.00	36368.00	15347.00
C8 H4 N2 O3	14145.00	77522.00	12821.00	65652.00	34641.00	12310.00	20744.00	19674.00	29431.00	26284.00	25709.00	26713.00	10327.00	33106.00	11896.00	11799.00	20498.00	24158.00	1.00	22633.00	16514.00	28427.00	38938.00	55395.00	22286.00
C13 H15 N O4	1.00	72531.00	1.00	25176.00	9360.00	12234.00	1.00	20366.00	1.00	33764.00	1.00	34646.00	1.00	33714.00	7503.00	13099.00	15074.00	24939.00	1.00	21728.00	1.00	29241.00	38560.00	83052.00	26456.00
Ngaione (-)	35604.00	34652.00	31916.00	26766.00	32655.00	28836.00	28748.00	54868.00	37271.00	27768.00	38014.00	44303.00	36101.00	34428.00	61067.00	41502.00	41226.00	39951.00	35955.00	36291.00	51423.00	75287.00	31765.00	54630.00	36884.00
C10 H20 N2 O3	14314.00	81227.00	19960.00	70418.00	35734.00	15323.00	25946.00	21351.00	37475.00	26072.00	32814.00	27672.00	13966.00	26907.00	15287.00	11904.00	18576.00	18940.00	9571.00	18947.00	19963.00	25911.00	51004.00	53745.00	17104.00
C13 H20 O4	1.00	89175.00	1.00	61213.00	11989.00	1.00	1.00	1.00	1.00	15164.00	1.00	10410.00	1.00	17634.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	15558.00	66501.00	38398.00	1.00
C11 H14 N7 O	1.00	41148.00	1.00	42740.00	1.00	12016.00	20715.00	21352.00	34730.00	40645.00	16948.00	40404.00	16334.00	43835.00	24259.00	14958.00	30662.00	23316.00	1.00	24416.00	18454.00	31593.00	43839.00	86025.00	24132.00
DL-Serine	41930.00	124676.00	36643.00	152596.00	56319.00	45804.00	62915.00	53436.00	76747.00	67968.00	101347.00	75803.00	33935.00	104711.00	38310.00	47989.00	61893.00	54710.00	32642.00	68845.00	51667.00	74291.00	89557.00	112675.00	77342.00
Methyl N-(a-methylbutyryl)glycine Esi- 6.089001	269548.00	443094.00	214221.00	558470.00	259492.00	283084.00	620779.00	339025.00	644558.00	515086.00	222266.00	513130.00	459290.00	564241.00	547886.00	296342.00	729814.00	408211.00	221698.00	412742.00	268847.00	455063.00	369917.00	953394.00	401558.00
Theogallin	17148.00	78202.00	22443.00	72119.00	55222.00	7908.00	25733.00	15719.00	28618.00	17971.00	19843.00	26305.00	16368.00	32305.00	12752.00	12099.00	30818.00	12500.00	20235.00	14680.00	31283.00	22913.00	125908.00	61974.00	21118.00
C10 H16 N4 O5	25163.00	171406.00	32695.00	61017.00	69689.00	22671.00	34307.00	42345.00	61140.00	48407.00	62644.00	56504.00	20963.00	53429.00	25604.00	26038.00	39844.00	46239.00	16775.00	38391.00	33685.00	58135.00	46982.00	86802.00	44268.00
Nigakihemiacetal A Esi- 6.529003	17835.00	18630.00	23494.00	71202.00	39117.00	22852.00	29663.00	37276.00	25093.00	41340.00	34518.00	33978.00	17871.00	11242.00	22514.00	13887.00	29301.00	10579.00	10443.00	7653.00	20932.00	59401.00	39631.00	9887.00	15612.00
C30 H38 N6 O	123640.00	121323.00	99149.00	75086.00	95243.00	108838.00	91880.00	107853.00	70121.00	107549.00	120327.00	99788.00	121935.00	87164.00	118626.00	107030.00	114144.00	111949.00	108126.00	76765.00	89579.00	117609.00	77538.00	113581.00	103780.00
Emodin 8-glucoside	1.00	61583.00	1.00	69522.00	7810.00	1.00	1.00	8469.00	8992.00	13814.00	15539.00	14823.00	1.00	14030.00	1.00	1.00	1.00	7433.00	1.00	1.00	1.00	9511.00	20923.00	23971.00	1.00
C6 H4 N4 O4 S	1.00	28959.00	1.00	15593.00	11448.00	1.00	33102.00	1.00	48000.00	5069.00	58670.00	27726.00	1.00	42362.00	1.00	1.00	1.00	1.00	15204.00	15931.00	11447.00	24915.00	37170.00	82254.00	38069.00
?-D-Glucose Esi- 0.933 :25	243129.00	302962.00	353262.00	2144169.00	478047.00	484817.00	613741.00	780782.00	761466.00	1092031.00	54972.00	1174782.00	315790.00	1307381.00	375666.00	605589.00	575368.00	829390.00	197206.00	978875.00	421593.00	1235572.00	1957921.00	2263095.00	1015115.00
Mesaconic acid Esi- 0.9080004	110730.00	257856.00	160763.00	329474.00	103533.00	149540.00	101721.00	189817.00	166420.00	239830.00	170884.00	266538.00	72537.00	274391.00	140514.00	119455.00	176786.00	204536.00	68139.00	233688.00	135943.00	247555.00	181150.00	253111.00	205952.00
C5 H4 N6 O4	1.00	95133.00	1.00	85370.00	1.00	1.00	1.00	13818.00	17837.00	16239.00	49669.00	15599.00	13185.00	19378.00	13038.00	1.00	10946.00	15882.00	1.00	1.00	14419.00	25282.00	24278.00	34239.00	14171.00
C8 H5 N O3 Esi- 4.3910003	12824.00	111874.00	19962.00	123855.00	21038.00	23080.00	45026.00	33310.00	14353.00	43163.00	11290.00	28077.00	19953.00	22669.00	24150.00	29047.00	18375.00	27235.00	1.00	10047.00	12759.00	15489.00	15071.00	37643.00	24501.00
Testosterone sulfate Esi- 5.722	1.00	13294.00	1.00	19278.00	1.00	13581.00	1.00	22078.00	1.00	35920.00	1.00	26279.00	32122.00	52346.00	1.00	15842.00	1.00	26127.00	10321.00	24976.00	27389.00	41451.00	43787.00	72584.00	25070.00
Benzamide	1.00	81433.00	8485.00	63947.00	11471.00	8364.00	12651.00	13136.00	16752.00	18426.00	12699.00	22443.00	8659.00	22398.00	10129.00	9604.00	12674.00	12217.00	1.00	12358.00	13056.00	15353.00	27493.00	27020.00	15086.00
8-Oxocoformycin Esi- 3.1930006 :26	232057.00	723602.00	265072.00	772311.00	456272.00	391352.00	288371.00	453232.00	376934.00	163546.00	561880.00	474848.00	81331.00	461129.00	208278.00	117325.00	299386.00	464051.00	197867.00	235725.00	266661.00	278737.00	472664.00	619858.00	289921.00
Syringin	1.00	61119.00	15270.00	30603.00	71591.00	1.00	34809.00	8758.00	31739.00	10944.00	20150.00	12662.00	1.00	18607.00	1.00	8383.00	12681.00	10055.00	1.00	9784.00	14316.00	13698.00	50759.00	31773.00	10504.00
Succinoadenosine	1.00	68268.00	8383.00	62728.00	19963.00	9294.00	12456.00	13330.00	19550.00	16761.00	22138.00	18795.00	1.00	20754.00	8265.00	8992.00	12077.00	15059.00	1.00	13119.00	9715.00	18573.00	31277.00	44440.00	12119.00
C9 H10 N4 O5	1.00	26495.00	1.00	52007.00	20000.00	9239.00	19925.00	14239.00	20410.00	33630.00	18283.00	42132.00	1.00	56737.00	1.00	12355.00	16514.00	24443.00	1.00	29663.00	14098.00	44694.00	45282.00	81966.00	26783.00
Fraxin Esi- 3.7839983	9418.00	39842.00	8502.00	12079.00	19671.00	9162.00	12580.00	18151.00	19364.00	29778.00	8114.00	31258.00	17003.00	34591.00	16076.00	12760.00	25833.00	21739.00	10028.00	21661.00	17758.00	27638.00	41196.00	69659.00	19847.00
C3 H2 N3 O3	64859.00	21336.00	58300.00	60448.00	70490.00	84881.00	67743.00	83027.00	74031.00	77093.00	59856.00	87255.00	44930.00	75200.00	76977.00	86331.00	77888.00	81806.00	66346.00	85137.00	72332.00	57984.00	1.00	78185.00	72233.00
D-?-Hydroxyglutaric acid Esi- 1.0400006	291325.00	298335.00	372506.00	292758.00	465936.00	274663.00	417098.00	397886.00	622939.00	552411.00	310058.00	651082.00	152284.00	762894.00	173940.00	528501.00	213844.00	522151.00	212394.00	609052.00	350527.00	648183.00	120998.00	802600.00	665190.00
C8 H4 N3 O S	11462.00	59338.00	21787.00	85349.00	31203.00	10100.00	18559.00	14966.00	19096.00	15156.00	15991.00	13433.00	10623.00	10862.00	1.00	1.00	15445.00	1.00	1.00	1.00	14085.00	1.00	48807.00	1.00	1.00
Sesamex Esi- 6.348003	52752.00	1.00	64305.00	70460.00	23671.00	24266.00	33382.00	39680.00	31374.00	27792.00	22202.00	18222.00	20206.00	28570.00	16751.00	14263.00	32724.00	28859.00	19163.00	45287.00	22295.00	61093.00	1.00	1.00	41594.00
2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate Esi- 10.251005	92470.00	96412.00	122922.00	125741.00	111332.00	96341.00	128627.00	135662.00	134681.00	114165.00	129879.00	127902.00	100093.00	126124.00	97943.00	114419.00	127171.00	132786.00	126292.00	95280.00	125956.00	127531.00	103391.00	133722.00	130828.00
Carbidopa	16387.00	90832.00	21991.00	68315.00	35970.00	11317.00	20060.00	20276.00	32137.00	29066.00	25683.00	30141.00	10523.00	31710.00	19450.00	12933.00	34044.00	21905.00	11602.00	21545.00	20397.00	33373.00	56077.00	76131.00	22526.00
(S)-ATPA	1.00	78053.00	9082.00	43626.00	41615.00	1.00	38056.00	8586.00	74222.00	11763.00	43627.00	15257.00	1.00	16305.00	23420.00	1.00	42716.00	10860.00	14452.00	10091.00	23655.00	12766.00	57851.00	36186.00	10429.00
C6 H8 O7 S	1.00	119327.00	1.00	23400.00	17184.00	1.00	39973.00	18521.00	28825.00	37693.00	1.00	48624.00	9584.00	48889.00	16500.00	13091.00	22849.00	18683.00	1.00	44198.00	14099.00	55808.00	47076.00	112985.00	30078.00
Quinolin-2-ol Esi- 4.352	17374.00	76677.00	10037.00	57055.00	23813.00	8559.00	17043.00	13695.00	21980.00	18765.00	28111.00	23719.00	8431.00	26228.00	13807.00	9116.00	16190.00	17429.00	6995.00	14293.00	13106.00	23694.00	45238.00	51016.00	14800.00
4-Hydroxybenzaldehyde Esi- 3.4850004	28273.00	166006.00	28578.00	323037.00	28484.00	23326.00	13558.00	61612.00	16055.00	76931.00	32975.00	105473.00	9725.00	114391.00	19826.00	50579.00	36014.00	44782.00	24599.00	47100.00	42836.00	107889.00	197346.00	194107.00	73602.00
C13 H10 N3 O10 S	1.00	37985.00	1.00	43804.00	1.00	18826.00	1.00	32943.00	1.00	44378.00	1.00	40211.00	1.00	65463.00	1.00	30522.00	1.00	45896.00	1.00	41066.00	1.00	50916.00	10729.00	89804.00	49025.00
C13 H10 N11 O5	9749.00	48422.00	11844.00	70318.00	15295.00	56981.00	19861.00	74483.00	32984.00	73684.00	34392.00	67928.00	23434.00	49980.00	26931.00	36638.00	39524.00	47702.00	27386.00	49843.00	38775.00	58840.00	50927.00	73484.00	49765.00
Deoxylimonate	1.00	81860.00	1.00	20265.00	1.00	1.00	1.00	1.00	1.00	15802.00	1.00	27909.00	1.00	38790.00	1.00	21174.00	31292.00	19351.00	21064.00	12349.00	29816.00	22561.00	64485.00	59549.00	30854.00
alpha-Methyl-m-tyrosine	77045.00	75158.00	77363.00	76645.00	76066.00	73885.00	72240.00	74840.00	74991.00	78894.00	79630.00	76357.00	76559.00	76084.00	78902.00	80725.00	77654.00	76875.00	78869.00	75117.00	80803.00	78243.00	79140.00	79978.00	82406.00
Tentoxin Esi- 7.8690023	1.00	153880.00	1.00	64999.00	1.00	13335.00	1.00	20992.00	1.00	31389.00	1.00	29464.00	19869.00	36099.00	11091.00	13628.00	1.00	22856.00	1.00	21473.00	57744.00	28873.00	252429.00	65366.00	18495.00
C20 H34 O11	1.00	41150.00	1.00	17753.00	1.00	15032.00	16214.00	22119.00	32280.00	40143.00	13093.00	54797.00	8752.00	59342.00	16384.00	22117.00	38914.00	32998.00	10795.00	34294.00	11777.00	37189.00	26906.00	112450.00	34378.00
N,N-Dihydroxy-L-tyrosine	109535.00	521814.00	109343.00	707384.00	168978.00	181721.00	164483.00	270229.00	204472.00	404973.00	214203.00	454870.00	130427.00	546183.00	169624.00	256813.00	289379.00	345621.00	95517.00	347979.00	197710.00	430422.00	437948.00	763639.00	365668.00
C12 H25 N O10	1.00	35125.00	1.00	87817.00	23176.00	1.00	9019.00	10831.00	22142.00	21126.00	25906.00	20886.00	1.00	32282.00	1.00	1.00	12128.00	13471.00	1.00	13333.00	1.00	23910.00	30328.00	71330.00	14250.00
C9 H13 N5 O2 Esi- 1.0419999	352496.00	69753.00	358206.00	93973.00	582299.00	547809.00	267190.00	600933.00	465655.00	683749.00	412220.00	675840.00	577250.00	675757.00	577720.00	461743.00	667779.00	553392.00	377733.00	578561.00	409888.00	622154.00	50130.00	80541.00	536984.00
2-Naphthylamine	1.00	62445.00	6798.00	78440.00	12078.00	19548.00	8483.00	25093.00	8543.00	37740.00	1.00	34253.00	19247.00	49614.00	16661.00	26777.00	17008.00	41146.00	1.00	32015.00	23201.00	38859.00	46534.00	73206.00	39474.00
C10 H9 N3 O9	86312.00	57169.00	81737.00	53307.00	84287.00	43479.00	79037.00	45125.00	73955.00	45230.00	70484.00	49370.00	74776.00	60599.00	70972.00	62521.00	60509.00	60196.00	47591.00	50732.00	57547.00	54714.00	63023.00	56108.00	59268.00
3-Hydroxytetradecanedioic acid	9649.00	35002.00	10811.00	68266.00	1.00	14972.00	28039.00	21852.00	38179.00	40895.00	12302.00	40079.00	29561.00	43595.00	33474.00	27562.00	34311.00	30106.00	7107.00	41766.00	8753.00	55676.00	29021.00	89179.00	36437.00
Thiocyanate	26058.00	28859.00	30381.00	111652.00	69545.00	25347.00	53065.00	32954.00	52814.00	47769.00	38398.00	44610.00	18067.00	29900.00	27109.00	24013.00	47165.00	37580.00	10453.00	32351.00	36788.00	41698.00	61314.00	42856.00	26333.00
C10 H16 O5	1.00	41672.00	1.00	40025.00	11504.00	1.00	1.00	7747.00	9092.00	12313.00	10724.00	11885.00	1.00	14378.00	1.00	1.00	1.00	12949.00	1.00	11148.00	9077.00	10724.00	33206.00	29742.00	9181.00
C19 H30 O9	26130.00	98002.00	24238.00	82104.00	21168.00	30716.00	28646.00	29522.00	23647.00	32917.00	26108.00	22200.00	25949.00	84547.00	25090.00	31312.00	28314.00	41878.00	24587.00	35227.00	27402.00	37295.00	62889.00	66616.00	34455.00
Dihydromacarpine	1.00	71014.00	1.00	71220.00	13917.00	1.00	1.00	1.00	11432.00	12644.00	13331.00	14397.00	1.00	15375.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11780.00	30923.00	29875.00	1.00
5-Methylcytidine	10201.00	62486.00	12026.00	75468.00	23492.00	14636.00	16034.00	20892.00	21209.00	25126.00	32691.00	29102.00	11836.00	28825.00	14154.00	14254.00	17060.00	22144.00	6351.00	23192.00	17451.00	29639.00	39231.00	45184.00	19791.00
C24 H32 N O3 S	9996.00	53245.00	63796.00	72575.00	29508.00	12629.00	16613.00	99511.00	62864.00	113497.00	56176.00	90115.00	40136.00	21960.00	63968.00	63884.00	77181.00	21463.00	21994.00	21525.00	39160.00	95453.00	126476.00	46625.00	14349.00
C10 H8 N4 O6	6194.00	1.00	6989.00	17896.00	12124.00	7450.00	7048.00	9819.00	8070.00	1.00	6063.00	6290.00	6532.00	7762.00	6227.00	7146.00	10466.00	12798.00	1.00	7541.00	5932.00	9246.00	7011.00	1.00	8194.00
C9 H10 O5 S Esi- 6.0299993	25220.00	525261.00	56000.00	259847.00	148826.00	15143.00	131314.00	21579.00	117371.00	26533.00	64611.00	33066.00	13235.00	37861.00	15229.00	16010.00	23041.00	22716.00	16285.00	16810.00	72798.00	25940.00	339822.00	58929.00	16221.00
Pyruvic acid Esi- 0.9780002	191096.00	949627.00	28788.00	528475.00	60829.00	34020.00	189631.00	46312.00	307249.00	17750.00	495884.00	324510.00	28146.00	422924.00	41578.00	19615.00	167474.00	182146.00	252466.00	255307.00	75536.00	300335.00	53259.00	652669.00	220922.00
Isonicotinic acid	15628.00	119437.00	13610.00	92159.00	46968.00	16254.00	45882.00	20548.00	74718.00	23227.00	78305.00	21686.00	20797.00	30109.00	21611.00	10186.00	32329.00	12265.00	19250.00	11864.00	46130.00	27006.00	117900.00	32055.00	19939.00
2-Dehydro-3-deoxy-D-fuconate	21885.00	193027.00	14277.00	40728.00	24987.00	25193.00	25493.00	57335.00	26747.00	62298.00	24548.00	96195.00	46967.00	76897.00	1.00	40808.00	58964.00	56948.00	18609.00	74678.00	46520.00	105054.00	101272.00	145436.00	51544.00
PPPi	69246.00	10504.00	51531.00	25085.00	74973.00	43335.00	41803.00	39704.00	39472.00	35299.00	17518.00	27948.00	45074.00	20732.00	58503.00	36393.00	50761.00	45066.00	30811.00	32420.00	42849.00	31809.00	13000.00	17533.00	25310.00
1-O-Feruloyl-?-D-glucose	1.00	1.00	1.00	34314.00	1.00	15823.00	1.00	23130.00	1.00	30329.00	1.00	29704.00	1.00	43135.00	1.00	15798.00	1.00	24727.00	1.00	22794.00	1.00	38145.00	1.00	74101.00	25823.00
C7 H2 N4 O2 S Esi- 1.6080003	1.00	1.00	1.00	27858.00	1.00	1.00	37068.00	1.00	19267.00	16827.00	56102.00	58822.00	1.00	72460.00	1.00	1.00	1.00	11639.00	12402.00	28151.00	70302.00	45846.00	176495.00	121917.00	42455.00
C8 H3 N2 O3	25943.00	75833.00	33229.00	237808.00	72032.00	45010.00	75110.00	54990.00	92677.00	70342.00	75824.00	67054.00	42807.00	69251.00	35793.00	33563.00	44038.00	49626.00	17731.00	44995.00	50516.00	64157.00	95013.00	79195.00	45275.00
Codeine-6-glucuronide	1.00	44162.00	1.00	65940.00	11576.00	7611.00	7901.00	9801.00	9020.00	10793.00	9442.00	11900.00	1.00	11440.00	1.00	1.00	1.00	1.00	1.00	1.00	7358.00	1.00	23236.00	10277.00	1.00
2-Dehydro-3-deoxy-D-gluconate Esi- 1.2019998	95615.00	324601.00	101189.00	213374.00	182518.00	72447.00	130866.00	92139.00	166085.00	159459.00	126038.00	147246.00	80427.00	161605.00	83652.00	97298.00	103341.00	122579.00	69336.00	129706.00	98780.00	151076.00	185320.00	272730.00	127031.00
delta-Guanidinovaleric acid	15959.00	52331.00	15896.00	79586.00	34250.00	38772.00	1.00	47787.00	1.00	44916.00	1.00	25253.00	10630.00	14947.00	1.00	20342.00	17243.00	18901.00	1.00	1.00	62028.00	9750.00	28271.00	19865.00	1.00
Emodin 8-glucoside Esi- 4.874	10271.00	54675.00	20080.00	42671.00	63973.00	1.00	32810.00	1.00	25542.00	1.00	18172.00	1.00	1.00	1.00	1.00	1.00	15232.00	1.00	8404.00	1.00	20056.00	1.00	60485.00	1.00	1.00
5-Fluorouridine monophosphate	48252.00	7767.00	46124.00	7491.00	53509.00	72246.00	1.00	20520.00	9490.00	27304.00	1.00	11088.00	54988.00	8717.00	47875.00	46957.00	22207.00	31798.00	10290.00	9375.00	20794.00	11242.00	1.00	12050.00	8834.00
Phenylglyoxylic acid	9984.00	55765.00	12463.00	76796.00	19583.00	1.00	1.00	1.00	9855.00	14359.00	11772.00	16913.00	1.00	17185.00	8096.00	1.00	1.00	12928.00	1.00	1.00	1.00	12056.00	33242.00	32385.00	1.00
D-Galactose 6-sulfate	1.00	85506.00	19841.00	52269.00	24378.00	1.00	29345.00	1.00	30882.00	26311.00	45227.00	33225.00	1.00	25975.00	17408.00	1.00	27007.00	13039.00	18924.00	33467.00	31135.00	35327.00	48545.00	53757.00	14282.00
C22 H2 N2 O6	1.00	18061.00	1.00	16671.00	1.00	1.00	1.00	10343.00	1.00	14549.00	1.00	15912.00	1.00	14081.00	1.00	8446.00	1.00	9956.00	1.00	11259.00	1.00	16071.00	11793.00	20420.00	7255.00
C14 H10 N6 Esi- 4.5220013	23984.00	117723.00	32341.00	74905.00	63471.00	1.00	74395.00	30021.00	100467.00	57092.00	35309.00	67461.00	28799.00	72217.00	25278.00	17687.00	69285.00	40637.00	26364.00	45820.00	41663.00	57565.00	89224.00	141589.00	40729.00
C11 H22 O6 S	16049.00	131675.00	19205.00	68551.00	46197.00	15141.00	32089.00	22878.00	55012.00	38108.00	83080.00	44737.00	14447.00	42331.00	18215.00	22701.00	28684.00	33153.00	9498.00	37798.00	15986.00	45445.00	72797.00	90483.00	30069.00
C11 H18 N9 S	1.00	74313.00	1.00	57999.00	12457.00	1.00	1.00	1.00	1.00	10740.00	17035.00	11530.00	1.00	17529.00	1.00	1.00	1.00	11197.00	1.00	1.00	1.00	18554.00	17098.00	41539.00	14607.00
C15 H17 N O6 S	1.00	39307.00	1.00	21781.00	1.00	8528.00	1.00	9431.00	1.00	9632.00	1.00	1.00	1.00	1.00	1.00	1.00	14986.00	1.00	1.00	1.00	35586.00	1.00	65705.00	1.00	1.00
3,17-Androstanediol glucuronide	10386.00	80359.00	10964.00	95712.00	23967.00	9840.00	15308.00	15412.00	18860.00	20040.00	19906.00	24024.00	1.00	25313.00	7969.00	8959.00	10209.00	15473.00	1.00	1.00	10640.00	15159.00	44920.00	19252.00	10509.00
Tolylacetonitrile	21906.00	1.00	17546.00	72070.00	67861.00	23287.00	27320.00	22238.00	23813.00	25528.00	1.00	17871.00	28730.00	22051.00	24669.00	19159.00	30105.00	27440.00	1.00	14919.00	23654.00	19596.00	1.00	17128.00	17041.00
2E-Decenedioic acid Esi- 4.2559986	1.00	84368.00	1.00	117114.00	1.00	9677.00	1.00	20043.00	16551.00	51461.00	1.00	30513.00	17979.00	49553.00	20605.00	22973.00	13613.00	29032.00	1.00	23557.00	37685.00	36940.00	151434.00	67666.00	34233.00
C14 H10 N10 O3	1.00	47215.00	1.00	69135.00	1.00	8759.00	1.00	9344.00	6953.00	10362.00	14090.00	1.00	7800.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11850.00	1.00	1.00
Reduced riboflavin	1.00	50387.00	1.00	17218.00	1.00	10412.00	1.00	27468.00	1.00	42838.00	1.00	44181.00	27323.00	50363.00	19837.00	19754.00	11786.00	33937.00	1.00	32538.00	18705.00	47394.00	71584.00	107260.00	33383.00
C13 H2 N O3	28277.00	71964.00	45754.00	79419.00	72919.00	26122.00	51419.00	32608.00	64646.00	40347.00	53758.00	40082.00	38744.00	38178.00	30479.00	20315.00	49318.00	34342.00	19853.00	21168.00	34165.00	28434.00	60755.00	38041.00	20204.00
C16 H25 N5 O8	1.00	26599.00	1.00	22650.00	1.00	1.00	1.00	7178.00	12373.00	16074.00	6049.00	21988.00	1.00	23364.00	1.00	1.00	1.00	10910.00	1.00	9598.00	1.00	17871.00	11760.00	65486.00	8910.00
4-Hydroxy-3-methoxycinnamaldehyde	15976.00	25292.00	17686.00	26894.00	35347.00	12488.00	35416.00	19255.00	57941.00	25684.00	71891.00	27801.00	14060.00	52015.00	17427.00	13248.00	25644.00	21094.00	8807.00	19761.00	17942.00	32878.00	42661.00	48734.00	28065.00
4-Sulfobenzyl alcohol Esi- 4.79	1.00	60304.00	1.00	43922.00	11495.00	1.00	9667.00	9778.00	12822.00	11947.00	12840.00	14123.00	1.00	14725.00	7437.00	7490.00	10304.00	13361.00	1.00	10680.00	11873.00	14656.00	43564.00	27587.00	12642.00
C9 H11 N5 O4 S	1.00	66557.00	1.00	48635.00	13600.00	1.00	10043.00	1.00	20405.00	7463.00	20998.00	7698.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	8011.00	1.00	31340.00	9094.00	1.00
C5 H3 N4 O3 Esi- 0.91300005	27859.00	275290.00	35470.00	212179.00	69655.00	33028.00	66656.00	12050.00	94306.00	21685.00	114937.00	30024.00	31128.00	33065.00	31736.00	34063.00	9545.00	33830.00	28746.00	27127.00	53132.00	15455.00	178282.00	141765.00	29601.00
C13 H21 N11 O6	1.00	61821.00	1.00	43943.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	8296.00	1.00	1.00	1.00	15087.00	1.00	67229.00	1.00	1.00
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene Esi- 0.942	103889.00	880684.00	174479.00	700675.00	234131.00	149418.00	261307.00	240552.00	316252.00	330953.00	137401.00	310250.00	163851.00	333216.00	116837.00	167197.00	124064.00	223523.00	85623.00	248871.00	13651.00	353141.00	505327.00	576487.00	238486.00
Phenol Esi- 3.9310002	15733.00	85530.00	22096.00	75726.00	32364.00	20951.00	29627.00	25539.00	42486.00	27907.00	48328.00	30315.00	19687.00	32417.00	19527.00	20362.00	16134.00	29058.00	9530.00	27317.00	20174.00	31944.00	53528.00	46113.00	24223.00
C9 H16 N7 O6 Esi- 0.89200014	15878.00	341900.00	25160.00	152550.00	66815.00	10223.00	23482.00	15582.00	42409.00	42282.00	71773.00	33095.00	9216.00	51042.00	11491.00	13137.00	41665.00	21232.00	7249.00	30937.00	40109.00	33781.00	144976.00	112280.00	18391.00
C10 H23 N O9	12150.00	1.00	12621.00	43455.00	28257.00	13030.00	19284.00	14179.00	17894.00	35740.00	1.00	23601.00	6761.00	25177.00	10267.00	14572.00	71119.00	23185.00	8793.00	28148.00	55696.00	25266.00	12420.00	9801.00	20326.00
C31 H25 N O4	1.00	37027.00	1.00	64653.00	11874.00	6993.00	7147.00	10038.00	8581.00	10757.00	7974.00	10220.00	1.00	8726.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	22706.00	7279.00	1.00
5?-Deoxy-5?-(methylthio)adenosine	29902.00	64368.00	28493.00	65593.00	50666.00	35632.00	34556.00	48550.00	47604.00	60536.00	43894.00	53042.00	27860.00	46855.00	36886.00	32510.00	47108.00	57754.00	29956.00	46186.00	54308.00	55396.00	45083.00	74457.00	39667.00
4-Hydroxy-6-methylpyran-2-one Esi- 3.1849995	1.00	63016.00	8121.00	31098.00	16562.00	11604.00	19955.00	15585.00	20925.00	24139.00	8035.00	28988.00	18618.00	31671.00	15905.00	12526.00	19019.00	21756.00	6942.00	23641.00	10804.00	31096.00	35585.00	68518.00	23079.00
3a,7b,12a-Trihydroxyoxocholanyl-Glycine	15440.00	67517.00	13614.00	69826.00	25340.00	15915.00	16284.00	19409.00	38158.00	35809.00	19392.00	39336.00	12930.00	44082.00	18918.00	15633.00	24421.00	26125.00	8965.00	25299.00	23133.00	33860.00	38023.00	77318.00	23374.00
C14 H11 N7 O6	1.00	72027.00	1.00	59440.00	11623.00	1.00	14283.00	1.00	23864.00	14844.00	31321.00	18149.00	1.00	19656.00	1.00	1.00	1.00	1.00	1.00	8614.00	8183.00	15291.00	32146.00	42047.00	13929.00
2alpha-Methylpregn-4-ene-3,11,20-trione	19097.00	21692.00	26125.00	23855.00	22584.00	17667.00	21260.00	19974.00	16148.00	13076.00	17733.00	17461.00	14049.00	18785.00	18142.00	16964.00	17325.00	22501.00	24189.00	16766.00	19872.00	15871.00	17646.00	18423.00	30011.00
C14 H16 N4	1.00	166312.00	1.00	59728.00	1.00	9256.00	1.00	22304.00	1.00	35449.00	1.00	43870.00	43440.00	53404.00	143500.00	15929.00	105065.00	26339.00	24285.00	24564.00	40724.00	40210.00	122627.00	141155.00	30431.00
C5 H4 O4 Esi- 1.2400005	996069.00	4919574.00	909302.00	4391647.00	2008684.00	819251.00	1412894.00	1288804.00	1919897.00	1758675.00	1831922.00	1788237.00	705035.00	2061728.00	819195.00	791647.00	1253636.00	1590993.00	287456.00	1230866.00	1008746.00	1775388.00	2484714.00	3272252.00	1258215.00
8-Epiiridotrial glucoside Esi- 5.9960012	112284.00	105701.00	136850.00	141546.00	82016.00	110832.00	78080.00	96737.00	124380.00	99186.00	112173.00	99741.00	62137.00	117536.00	67617.00	64780.00	73147.00	115809.00	69039.00	115036.00	76018.00	159340.00	69956.00	149880.00	109603.00
C4 H4 O2	59622.00	226259.00	89847.00	90260.00	65989.00	125346.00	482197.00	93053.00	425977.00	175611.00	109941.00	79163.00	96677.00	72419.00	49619.00	130090.00	127946.00	115040.00	89467.00	89917.00	90714.00	81162.00	433997.00	55169.00	113878.00
Pyruvic acid Esi- 1.0390002	149517.00	1229502.00	219518.00	291451.00	349432.00	29224.00	463898.00	49276.00	265065.00	221189.00	548174.00	333058.00	41824.00	440607.00	45981.00	41340.00	152679.00	188503.00	249191.00	269849.00	282461.00	310965.00	1991503.00	689712.00	279653.00
2-Naphthylamine Esi- 5.768001	13170.00	62524.00	13381.00	48930.00	34588.00	1.00	23409.00	11178.00	35491.00	15188.00	37468.00	16029.00	9557.00	20625.00	10813.00	1.00	18566.00	10078.00	1.00	1.00	11035.00	16954.00	37290.00	31060.00	9235.00
Argininic acid	1.00	74961.00	6734.00	70469.00	14902.00	11727.00	10487.00	18109.00	14970.00	27214.00	15301.00	29276.00	1.00	33410.00	1.00	15807.00	11509.00	22908.00	1.00	20916.00	12706.00	28297.00	35042.00	59750.00	18733.00
C9 H14 N4 O5	8518.00	50324.00	13940.00	48501.00	35708.00	13177.00	20252.00	21892.00	28024.00	30265.00	21490.00	34632.00	13996.00	38162.00	23502.00	15663.00	25540.00	32529.00	8412.00	35993.00	20469.00	47880.00	43879.00	93828.00	34126.00
Oxalomalic Acid Esi- 4.199999	12948.00	70287.00	17771.00	48792.00	39287.00	9189.00	30281.00	8284.00	29872.00	10640.00	44091.00	11515.00	22681.00	18306.00	17767.00	10348.00	21644.00	15602.00	10720.00	12113.00	19481.00	15305.00	49553.00	21858.00	15069.00
Daphnetoxin	1.00	32392.00	10221.00	71389.00	24965.00	10411.00	11945.00	19349.00	9325.00	18559.00	8246.00	13107.00	7842.00	13704.00	10165.00	9425.00	12588.00	16019.00	1.00	10401.00	1.00	15116.00	22954.00	23371.00	8708.00
C32 H45 N O5 Esi- 13.721002	48242.00	45127.00	50776.00	80469.00	45734.00	81371.00	55990.00	42150.00	98307.00	69035.00	54106.00	46908.00	66520.00	68933.00	46586.00	65519.00	86331.00	50049.00	58102.00	64382.00	43695.00	66629.00	54704.00	43304.00	44866.00
(E)-Ajoene Esi- 3.2279987	107976.00	39236.00	68041.00	70347.00	80627.00	18979.00	41788.00	26095.00	24728.00	32729.00	11740.00	37710.00	88971.00	35950.00	43395.00	20944.00	42379.00	24625.00	21627.00	29509.00	29372.00	34904.00	55992.00	65400.00	29302.00
C10 H16 N3 O5 Esi- 3.6839988	8550.00	29039.00	7684.00	71546.00	20386.00	40154.00	19371.00	46218.00	34423.00	60648.00	12185.00	45671.00	30398.00	41024.00	46839.00	37377.00	67689.00	64682.00	8371.00	42013.00	10142.00	39233.00	13476.00	76445.00	34205.00
Cortisol 21-sulfate	1.00	47875.00	9984.00	62674.00	23052.00	10213.00	10343.00	16029.00	1.00	16941.00	16341.00	8349.00	1.00	24812.00	10450.00	13240.00	12314.00	18445.00	1.00	15276.00	1.00	23733.00	9893.00	27632.00	17672.00
C35 H58 N7 O	83574.00	88472.00	85037.00	89893.00	88221.00	92563.00	92603.00	89105.00	91435.00	89552.00	92176.00	92182.00	92712.00	95878.00	100515.00	93986.00	95749.00	94708.00	94214.00	98119.00	95398.00	96106.00	94690.00	98296.00	96535.00
2-Methoxyestradiol-17? 3-sulfate	11287.00	50272.00	15060.00	66168.00	28288.00	13559.00	14895.00	17255.00	10638.00	21342.00	17588.00	13094.00	9991.00	31097.00	13393.00	18809.00	13324.00	25664.00	1.00	24162.00	1.00	37078.00	26469.00	59120.00	26721.00
Deoxycholic acid 3-glucuronide	8330.00	54920.00	9187.00	72281.00	20436.00	10425.00	12720.00	16927.00	16968.00	21662.00	17405.00	23768.00	1.00	25634.00	7178.00	11762.00	9816.00	15290.00	1.00	10980.00	9091.00	16848.00	27717.00	38153.00	12684.00
C10 H18 N2 O4 Esi- 4.1279993	1.00	89606.00	1.00	47282.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9983.00	1.00	1.00	1.00	1.00	1.00	1.00	50214.00	1.00	89681.00	1.00	139194.00	14935.00	1.00
2-Pyridyl hydroxymethane sulfonic acid Esi- 1.743	63961.00	328075.00	49815.00	111997.00	104889.00	63535.00	71579.00	96345.00	73182.00	158546.00	1.00	140765.00	90067.00	161753.00	1.00	63499.00	84535.00	99930.00	1.00	38466.00	1.00	153144.00	262193.00	328676.00	105394.00
C8 H7 N O5 S Esi- 3.9229987	1.00	62017.00	1.00	43339.00	15139.00	1.00	12212.00	11976.00	12969.00	17292.00	14679.00	20286.00	1.00	20285.00	13676.00	1.00	31052.00	12303.00	26167.00	11721.00	56074.00	15730.00	94690.00	30328.00	14840.00
C18 H24 N7 O4	1.00	74963.00	1.00	64201.00	1.00	1.00	1.00	1.00	1.00	11087.00	1.00	11150.00	1.00	22566.00	1.00	1.00	1.00	21978.00	1.00	1.00	1.00	14363.00	1.00	111011.00	1.00
C11 H10 N3 O6	1.00	34556.00	6840.00	35051.00	13523.00	1.00	11076.00	10996.00	7503.00	14597.00	10123.00	19963.00	1.00	22216.00	8501.00	1.00	16205.00	1.00	9292.00	14828.00	11208.00	24735.00	68214.00	48917.00	19460.00
C11 H18 N2 O4 S	1.00	69340.00	1.00	60960.00	13549.00	8911.00	14035.00	11047.00	18801.00	13834.00	24302.00	18048.00	7430.00	20530.00	7952.00	9282.00	10997.00	13750.00	1.00	12930.00	9483.00	17739.00	36160.00	39937.00	13197.00
Zizybeoside I	1.00	26623.00	1.00	12460.00	1.00	1.00	1.00	12696.00	1.00	19376.00	1.00	23292.00	1.00	30314.00	1.00	13906.00	11496.00	21061.00	1.00	21355.00	1.00	29321.00	1.00	63500.00	23421.00
C30 H42 N14 O	8499.00	72477.00	10318.00	64891.00	23550.00	10755.00	13522.00	18178.00	24885.00	21846.00	22652.00	22627.00	8299.00	26041.00	11133.00	8345.00	17584.00	14311.00	1.00	12036.00	10634.00	18319.00	33301.00	39463.00	12421.00
C14 H8 N5	10595.00	46071.00	11862.00	63578.00	24260.00	11877.00	12039.00	15771.00	10892.00	15544.00	10028.00	18432.00	7375.00	21876.00	10114.00	10575.00	14293.00	15712.00	1.00	14788.00	8239.00	23887.00	21049.00	38686.00	15789.00
Myxalamid B	17457.00	29506.00	12426.00	72814.00	23420.00	25943.00	19709.00	23678.00	40894.00	40857.00	7178.00	38266.00	23981.00	39873.00	25827.00	16088.00	29356.00	27320.00	10672.00	25188.00	21145.00	31180.00	29195.00	47152.00	20228.00
Dodecanedioic acid	7437.00	1.00	10702.00	78149.00	28107.00	26574.00	11627.00	28597.00	7807.00	37266.00	8330.00	24075.00	9451.00	15775.00	12344.00	26182.00	24819.00	36016.00	7737.00	22919.00	19100.00	25111.00	8064.00	20398.00	16717.00
C35 H74 N3 O3 S	13199.00	11332.00	13363.00	13161.00	12717.00	13477.00	12446.00	12906.00	11440.00	12550.00	12307.00	12637.00	12815.00	13015.00	12306.00	12595.00	11812.00	13623.00	10698.00	11353.00	11674.00	9121.00	11126.00	10556.00	11910.00
Valclavam	1.00	60304.00	1.00	51402.00	10522.00	1.00	7136.00	8596.00	11915.00	12456.00	17176.00	15293.00	1.00	17375.00	1.00	7012.00	6631.00	10848.00	1.00	9145.00	1.00	16140.00	21357.00	39921.00	12146.00
C7 H6 N5 O4 S	1.00	7064.00	1.00	42454.00	7699.00	13170.00	1.00	24495.00	1.00	38053.00	1.00	46239.00	1.00	37017.00	13298.00	22983.00	20744.00	31571.00	1.00	31639.00	13809.00	48707.00	19410.00	81191.00	26799.00
C14 H18 N6 O8	1.00	30043.00	1.00	11871.00	1.00	1.00	1.00	14885.00	1.00	23028.00	1.00	24269.00	19766.00	31326.00	14279.00	11574.00	9744.00	20564.00	1.00	18900.00	9937.00	27673.00	39202.00	64583.00	20633.00
2-Methylbutyrylglycine Esi- 1.2470003	12750.00	101489.00	22338.00	65133.00	40163.00	21708.00	24139.00	32590.00	29814.00	30471.00	37762.00	47413.00	15149.00	35683.00	26886.00	25163.00	37571.00	32679.00	20371.00	26393.00	35701.00	34636.00	67676.00	69734.00	25066.00
C17 H22 N3 O9	1.00	26069.00	1.00	17387.00	1.00	1.00	1.00	15768.00	1.00	26208.00	1.00	25646.00	17940.00	30348.00	1.00	1.00	1.00	20702.00	1.00	20952.00	15747.00	28775.00	50850.00	61451.00	18702.00
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose	1.00	71549.00	11070.00	37542.00	44713.00	1.00	39270.00	1.00	71857.00	12246.00	41166.00	12936.00	9069.00	15282.00	22949.00	1.00	42414.00	8652.00	13588.00	9212.00	22459.00	13335.00	54746.00	31210.00	9768.00
C11 H2 O7 S2	25340.00	15191.00	43026.00	84806.00	57381.00	110061.00	48716.00	118606.00	47397.00	126903.00	30153.00	108233.00	76459.00	74508.00	63677.00	111466.00	64541.00	118385.00	42470.00	109961.00	60553.00	115058.00	45799.00	63892.00	83102.00
5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline	67934.00	21077.00	26574.00	11645.00	48645.00	1.00	35909.00	1.00	29882.00	1.00	1.00	1.00	42821.00	11811.00	8028.00	1.00	7907.00	8319.00	1.00	1.00	1.00	1.00	14046.00	22626.00	10739.00
C9 H4 N O S	32800.00	18062.00	15761.00	20594.00	1.00	25515.00	24282.00	17603.00	24224.00	11564.00	50186.00	29807.00	57754.00	54739.00	11912.00	25602.00	10828.00	6714.00	19774.00	13655.00	9037.00	14606.00	56535.00	16888.00	46760.00
Ripazepam	24916.00	9518.00	21359.00	37273.00	51489.00	22256.00	11761.00	21956.00	12831.00	21959.00	1.00	11760.00	24454.00	1.00	26653.00	13823.00	27337.00	26166.00	1.00	10772.00	20144.00	8489.00	1.00	1.00	1.00
C21 H8 O9	1.00	16564.00	1.00	9570.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	64166.00	1.00	1.00
C13 H10 N4 O4 Esi- 1.5260006	7241.00	58861.00	1.00	73140.00	14323.00	1.00	1.00	13154.00	7842.00	18621.00	7703.00	29454.00	1.00	34703.00	1.00	16885.00	13172.00	16315.00	10238.00	16911.00	31130.00	27645.00	62294.00	63934.00	22185.00
Loganate Esi- 3.458	1.00	40640.00	1.00	21287.00	1.00	1.00	1.00	17483.00	1.00	27365.00	1.00	30655.00	16198.00	35504.00	13925.00	13816.00	13529.00	24271.00	1.00	21640.00	12969.00	31711.00	57578.00	64474.00	23061.00
1alpha,5alpha-Epidithio-17a-oxa-D-homoandrostan-3,17-dione	21512.00	32490.00	34130.00	37071.00	7489.00	49526.00	22492.00	53692.00	26233.00	14200.00	60688.00	32577.00	27782.00	15866.00	31993.00	35518.00	42968.00	10183.00	15863.00	32156.00	41779.00	19098.00	45925.00	15067.00	36308.00
Nicarbazin	27923.00	81230.00	46512.00	64980.00	63348.00	1.00	53046.00	12221.00	25405.00	11848.00	1.00	1.00	22083.00	9213.00	27373.00	1.00	21092.00	1.00	19249.00	11371.00	27287.00	19817.00	55558.00	38802.00	1.00
Isoquinoline	17329.00	1.00	14766.00	66600.00	62964.00	18206.00	21843.00	18276.00	20946.00	23552.00	1.00	17499.00	23458.00	18839.00	20394.00	16858.00	25028.00	22260.00	1.00	13964.00	19162.00	15318.00	1.00	14804.00	14847.00
4-Nitroaniline Esi- 1.5740002	66235.00	261185.00	65377.00	204026.00	122933.00	49954.00	85353.00	85774.00	111699.00	115897.00	110334.00	1.00	77278.00	1.00	62568.00	74785.00	1.00	1.00	39276.00	1.00	79321.00	1.00	155062.00	1.00	1.00
C26 H7	8193.00	48257.00	9377.00	64563.00	28524.00	11896.00	15032.00	19431.00	18615.00	25084.00	20152.00	25107.00	9268.00	26199.00	10141.00	11264.00	17325.00	23131.00	1.00	18614.00	12522.00	26089.00	20312.00	49570.00	17542.00
C15 H18 N4 O4	1.00	62550.00	1.00	53082.00	16092.00	1.00	15377.00	1.00	22523.00	12774.00	25701.00	11880.00	1.00	12034.00	1.00	1.00	1.00	1.00	1.00	7701.00	8066.00	11806.00	27519.00	24156.00	1.00
C4 H6 O3	233764.00	293933.00	151213.00	337716.00	441673.00	167194.00	463760.00	228232.00	602205.00	124114.00	469280.00	163786.00	152292.00	201591.00	199732.00	222834.00	122594.00	108737.00	262586.00	139236.00	162180.00	169860.00	278401.00	270787.00	112551.00
C20 H28 O11 Esi- 7.6790004	1.00	59745.00	7222.00	42559.00	19415.00	1.00	10514.00	11422.00	15806.00	8696.00	23920.00	10345.00	1.00	11333.00	1.00	1.00	7851.00	7769.00	1.00	10340.00	15316.00	9552.00	23942.00	21930.00	11113.00
Pyrimidodiazepine Esi- 0.9410001	499022.00	66935.00	507950.00	2145782.00	713145.00	746404.00	635639.00	918850.00	814843.00	1087088.00	949171.00	1252321.00	661316.00	1327469.00	665782.00	731531.00	828133.00	954188.00	401980.00	937593.00	696368.00	1214538.00	1278675.00	1792006.00	1037859.00
C10 H2 N4 O11 S	22314.00	41694.00	14824.00	29998.00	12825.00	87990.00	18794.00	79722.00	24697.00	83341.00	6437.00	66914.00	76158.00	32046.00	37198.00	66148.00	35599.00	63803.00	26896.00	60109.00	30473.00	65531.00	13432.00	31098.00	34280.00
C21 H13 N O6	1.00	84432.00	1.00	56341.00	16071.00	1.00	10609.00	1.00	14106.00	14078.00	14183.00	16678.00	1.00	12230.00	1.00	1.00	8662.00	1.00	1.00	1.00	17170.00	1.00	70888.00	14514.00	1.00
2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate Esi- 4.8330016	8806.00	48449.00	8273.00	65290.00	20305.00	8758.00	12471.00	9712.00	19584.00	14878.00	18452.00	16643.00	10761.00	18390.00	10916.00	8673.00	14575.00	10557.00	1.00	12207.00	10494.00	15726.00	26180.00	36426.00	11238.00
C9 H10 N2 O4	1.00	272635.00	10750.00	124577.00	58632.00	11088.00	47548.00	9086.00	74996.00	12484.00	63301.00	12698.00	10425.00	1.00	14726.00	1.00	21276.00	1.00	1.00	1.00	1.00	1.00	131155.00	20043.00	1.00
3-Dehydro-L-gulonate Esi- 1.0489999	114774.00	50633.00	137469.00	62120.00	189165.00	15862.00	124275.00	24982.00	183001.00	45421.00	133786.00	57037.00	66945.00	80095.00	15108.00	21022.00	23262.00	33582.00	97356.00	46817.00	110782.00	62903.00	130466.00	112214.00	39976.00
2-(4'-Methylthio)butylmalic acid	42194.00	915032.00	49924.00	285322.00	155184.00	28239.00	64973.00	36147.00	142810.00	37341.00	321694.00	56331.00	30132.00	115302.00	39049.00	24137.00	78635.00	34533.00	43513.00	30067.00	107086.00	67665.00	317029.00	654599.00	50426.00
C10 H18 N2 O4 Esi- 3.3140006	1.00	64765.00	9225.00	40830.00	37264.00	1.00	17573.00	10782.00	21065.00	12923.00	13862.00	16281.00	1.00	13598.00	9514.00	1.00	15540.00	9733.00	1.00	8599.00	13733.00	12581.00	37310.00	36858.00	1.00
(5-Phenyl-1,2,4-triazol-3-yl)urea Esi- 1.257	32174.00	91327.00	33429.00	74579.00	41586.00	41284.00	34649.00	47286.00	41363.00	55825.00	48250.00	57098.00	36287.00	61710.00	36518.00	44998.00	45960.00	53528.00	37403.00	50241.00	39361.00	61886.00	60572.00	100087.00	50518.00
C9 H4 N4 O S Esi- 4.3399982	6973.00	65570.00	9334.00	999495.00	20366.00	11178.00	15069.00	18247.00	21282.00	315991.00	20959.00	29735.00	206467.00	23919.00	8471.00	11173.00	13929.00	13344.00	83355.00	11916.00	13666.00	16378.00	424381.00	34739.00	13350.00
C13 H10 N4 O10	17075.00	26099.00	12928.00	46182.00	58511.00	16403.00	21556.00	16433.00	19408.00	30017.00	14687.00	20291.00	18265.00	27722.00	8588.00	12403.00	15211.00	34833.00	1.00	17618.00	6458.00	27005.00	9395.00	36185.00	17378.00
C5 H4 O5 Esi- 1.0429996	34977.00	874280.00	29525.00	710442.00	40953.00	44556.00	738131.00	61095.00	391925.00	37532.00	718751.00	64165.00	56863.00	180474.00	51133.00	69269.00	62625.00	40096.00	84617.00	159610.00	389760.00	53180.00	1594199.00	44028.00	35770.00
Zingerone	78059.00	85122.00	72299.00	80776.00	76802.00	79442.00	76150.00	75222.00	75683.00	78100.00	76614.00	78787.00	78330.00	76761.00	75342.00	78217.00	77095.00	68870.00	55892.00	72151.00	73213.00	71611.00	54443.00	77765.00	75811.00
N-Carbobenzoxyglycylproline	1.00	68263.00	1.00	32333.00	22055.00	1.00	14045.00	1.00	14696.00	8628.00	30201.00	19556.00	1.00	10290.00	1.00	1.00	17634.00	1.00	1.00	1.00	7594.00	1.00	42909.00	18479.00	1.00
D-Glutamine	26186.00	82492.00	39823.00	67007.00	139797.00	111585.00	34531.00	31875.00	53453.00	43767.00	23971.00	253117.00	101541.00	211407.00	31688.00	23694.00	35781.00	35152.00	13767.00	107674.00	108209.00	176265.00	98582.00	112977.00	32452.00
C31 H19 O2	1.00	62059.00	1.00	43764.00	10391.00	7245.00	1.00	8782.00	1.00	7943.00	1.00	8196.00	1.00	1.00	1.00	1.00	7033.00	1.00	1.00	1.00	11471.00	1.00	44448.00	7183.00	1.00
C21 H36 N6 O7	1.00	78304.00	1.00	99735.00	25115.00	1.00	1.00	14247.00	24266.00	15794.00	30510.00	26208.00	1.00	24007.00	1.00	11769.00	1.00	17338.00	1.00	15720.00	1.00	20038.00	32213.00	40623.00	21690.00
C20 H34 O10 Esi- 6.496998	58252.00	85804.00	18936.00	39723.00	33539.00	27954.00	32811.00	39756.00	44195.00	68173.00	27862.00	26783.00	25448.00	78807.00	51875.00	24711.00	38348.00	15484.00	14186.00	49394.00	19301.00	49205.00	63363.00	53865.00	45582.00
Diisobutyl phthalate	36979.00	36327.00	33920.00	30632.00	28189.00	28915.00	26261.00	25457.00	24278.00	23300.00	23690.00	20838.00	19382.00	18154.00	19153.00	17740.00	19329.00	17074.00	18027.00	19142.00	17693.00	17481.00	16550.00	16747.00	16287.00
C32 H54 N4 O8 S	1.00	60730.00	1.00	67930.00	8432.00	26460.00	9564.00	33902.00	21027.00	35916.00	32718.00	32104.00	22040.00	24735.00	22546.00	8904.00	25167.00	11732.00	10315.00	7149.00	23621.00	8972.00	36863.00	10869.00	1.00
C8 H5 N3 O8 S	1.00	59531.00	1.00	47002.00	16161.00	12205.00	12956.00	18935.00	23142.00	27129.00	27340.00	32213.00	10389.00	33297.00	11761.00	19575.00	17726.00	27285.00	10340.00	19339.00	29248.00	28437.00	50954.00	43939.00	26052.00
Picrocrocin	1.00	75348.00	1.00	21433.00	15827.00	1.00	13213.00	1.00	26563.00	11219.00	13170.00	9801.00	25439.00	18904.00	23007.00	1.00	41194.00	1.00	1.00	1.00	1.00	15449.00	49453.00	24076.00	1.00
C12 H9 N7 O6	1.00	97099.00	1.00	73111.00	1.00	1.00	1.00	1.00	9387.00	9672.00	24061.00	13905.00	1.00	16131.00	1.00	1.00	1.00	11499.00	1.00	9984.00	7532.00	24620.00	57616.00	21587.00	20523.00
C10 H19 N O4	1.00	71921.00	1.00	50580.00	1.00	1.00	1.00	8279.00	7960.00	7715.00	16374.00	9041.00	1.00	9255.00	1.00	1.00	1.00	7759.00	1.00	1.00	1.00	17586.00	14812.00	20775.00	1.00
C19 H22 N10 O S	1.00	41997.00	13430.00	70316.00	34930.00	15653.00	17734.00	23759.00	13279.00	29274.00	12487.00	24799.00	10322.00	20313.00	16028.00	11408.00	18348.00	23779.00	1.00	16280.00	8712.00	24449.00	32015.00	30429.00	11200.00
C28 H48 N10 O6 S	1.00	47687.00	1.00	38255.00	7606.00	13422.00	1.00	20951.00	1.00	31611.00	1.00	32232.00	9901.00	37751.00	12688.00	25293.00	18377.00	35127.00	6724.00	32062.00	12217.00	41015.00	26423.00	65812.00	34341.00
4-Nitroaniline Esi- 1.2410002 :35	1080704.00	5295924.00	999496.00	4788149.00	2227250.00	873998.00	1545995.00	1424998.00	2152422.00	1989709.00	2079913.00	1924194.00	801661.00	2207273.00	852747.00	907299.00	1376795.00	1701498.00	274140.00	1360889.00	1082151.00	1980590.00	2668036.00	3535200.00	1314757.00
C4 H4 N3 O3	1.00	1.00	21569.00	126153.00	27566.00	38152.00	46523.00	69708.00	104855.00	110224.00	33999.00	73451.00	22936.00	79173.00	45094.00	60653.00	30008.00	60981.00	19084.00	91860.00	33084.00	111290.00	59416.00	96077.00	94712.00
C6 H2 N O8 S	32827.00	15592.00	25979.00	32412.00	45920.00	1.00	17965.00	18571.00	26890.00	111550.00	13239.00	1.00	70288.00	1.00	63063.00	69257.00	30967.00	13483.00	1.00	75078.00	13030.00	56162.00	20424.00	1.00	48928.00
C28 H36 N9	72030.00	65969.00	67042.00	65068.00	58661.00	37479.00	62008.00	65433.00	61354.00	67323.00	70541.00	65578.00	67318.00	64094.00	64716.00	60400.00	71642.00	66365.00	61159.00	58643.00	58347.00	58550.00	60836.00	68561.00	64765.00
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde	8876.00	59512.00	10322.00	50944.00	19423.00	12358.00	14002.00	13244.00	21160.00	16382.00	24979.00	19328.00	9959.00	18391.00	15720.00	10838.00	14693.00	14152.00	8807.00	12484.00	16472.00	19109.00	31639.00	29859.00	13396.00
C26 H44 O11	11603.00	68198.00	14439.00	57258.00	27205.00	1.00	19183.00	7646.00	34405.00	9171.00	41453.00	8701.00	9095.00	9237.00	10960.00	1.00	13415.00	1.00	1.00	1.00	10178.00	1.00	34909.00	10585.00	1.00
C9 H4 N2 O7	8928.00	63976.00	10370.00	43351.00	18187.00	13591.00	12839.00	20093.00	17482.00	22955.00	19027.00	24257.00	12740.00	31805.00	14751.00	15598.00	20795.00	18848.00	1.00	20425.00	14376.00	26083.00	39434.00	51422.00	18955.00
Glycine, N-[(3a,5b,7b)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl] Esi- 7.343001	11474.00	65382.00	10584.00	63435.00	26472.00	11156.00	15351.00	16379.00	39416.00	28947.00	21132.00	31866.00	10165.00	39123.00	15969.00	12558.00	27263.00	21228.00	8982.00	22657.00	19028.00	33404.00	34884.00	73130.00	21770.00
o-Coumaric acid	1.00	29957.00	1.00	18522.00	16134.00	1.00	14404.00	8840.00	38772.00	12494.00	36566.00	14998.00	10708.00	17951.00	1.00	6709.00	6612.00	11804.00	1.00	11522.00	7215.00	13891.00	27456.00	33312.00	11376.00
Embelin Esi- 14.024996	16168.00	12468.00	14716.00	15570.00	16073.00	12401.00	12519.00	13129.00	12961.00	16591.00	16325.00	18182.00	11969.00	16858.00	11924.00	13487.00	15052.00	14327.00	14945.00	13478.00	13814.00	16725.00	11922.00	13506.00	13585.00
C22 H13 N2 O4	9209.00	39534.00	12185.00	34716.00	8334.00	8069.00	9124.00	13977.00	7336.00	7184.00	7860.00	7895.00	1.00	7712.00	1.00	6945.00	10612.00	11205.00	1.00	9851.00	20573.00	8726.00	52338.00	9892.00	1.00
(Z)-4-Hydroxyphenylacetaldehyde-oxime	9056.00	48658.00	7763.00	62779.00	27200.00	12657.00	22748.00	15639.00	22323.00	26591.00	18280.00	31967.00	9344.00	35682.00	8097.00	16997.00	12677.00	13260.00	7072.00	11770.00	11903.00	21602.00	38867.00	57069.00	19065.00
Terephthalic acid	1.00	29960.00	1.00	21008.00	1.00	1.00	1.00	16057.00	12424.00	35091.00	11426.00	42248.00	1.00	40988.00	1.00	17592.00	1.00	27259.00	1.00	22402.00	1.00	35774.00	11566.00	69629.00	25486.00
C21 H14 N13 O3	13071.00	50512.00	10512.00	59981.00	15563.00	11658.00	11169.00	13752.00	13097.00	10938.00	14996.00	1.00	13517.00	1.00	14085.00	1.00	13108.00	1.00	1.00	1.00	17118.00	1.00	35987.00	1.00	1.00
Tetranactin	18540.00	59496.00	18590.00	62096.00	33826.00	16074.00	23665.00	22652.00	27788.00	27606.00	34354.00	26627.00	13855.00	31824.00	15585.00	15845.00	19051.00	24139.00	1.00	23397.00	14293.00	32226.00	37808.00	55263.00	24907.00
C50 H84 N S	30357.00	30227.00	32103.00	30125.00	30725.00	31178.00	31816.00	30541.00	30022.00	31631.00	31126.00	30773.00	30453.00	28627.00	32385.00	31692.00	32480.00	32563.00	26771.00	27217.00	27479.00	24227.00	24645.00	25815.00	28871.00
C11 H14 N4 O3	1.00	55565.00	9196.00	46655.00	20203.00	10133.00	11993.00	18795.00	19419.00	58210.00	22214.00	23591.00	25429.00	30403.00	14754.00	26928.00	16507.00	21970.00	1.00	22789.00	24993.00	27872.00	50125.00	56293.00	23092.00
C13 H20 N9 O4	1.00	15010.00	1.00	43837.00	15784.00	6466.00	10220.00	14437.00	18336.00	37490.00	26012.00	47974.00	1.00	37413.00	7157.00	16778.00	15766.00	31867.00	1.00	35183.00	7251.00	43778.00	11541.00	22341.00	32490.00
C14 H25 N12 O	28828.00	22838.00	29328.00	23643.00	27234.00	28024.00	26761.00	28224.00	29102.00	27254.00	28794.00	29472.00	27817.00	27141.00	31146.00	27419.00	29341.00	28164.00	26781.00	28314.00	26951.00	30294.00	24596.00	55683.00	28242.00
Octanoylglucuronide	1.00	43900.00	1.00	43403.00	1.00	8850.00	11218.00	19963.00	23126.00	33778.00	17509.00	31342.00	1.00	31106.00	1.00	12562.00	7584.00	20262.00	1.00	20543.00	1.00	28748.00	19655.00	61607.00	15190.00
Binapacryl	1.00	25211.00	1.00	10433.00	1.00	8141.00	1.00	10506.00	8158.00	18711.00	1.00	23229.00	1.00	24447.00	1.00	9319.00	10946.00	17075.00	1.00	19542.00	1.00	23121.00	9442.00	59510.00	16677.00
C12 H3 N O6	1.00	45886.00	1.00	24581.00	18183.00	1.00	1.00	1.00	1.00	13847.00	1.00	15284.00	1.00	24951.00	1.00	15593.00	36733.00	15012.00	26797.00	10743.00	42103.00	16446.00	64925.00	33492.00	16413.00
1,3,7-Trimethyluric acid Esi- 0.9109997	174835.00	383262.00	88073.00	573409.00	192995.00	91550.00	164467.00	147514.00	201419.00	234760.00	207396.00	263914.00	74078.00	307954.00	87793.00	117952.00	146050.00	178756.00	46766.00	218103.00	120568.00	284541.00	337190.00	445431.00	180213.00
C36 H52 O2 Esi- 15.010993	88383.00	85875.00	56624.00	140577.00	78306.00	149132.00	83840.00	85853.00	145790.00	94054.00	86606.00	75130.00	172834.00	125300.00	91685.00	90346.00	90481.00	152719.00	138174.00	132801.00	132508.00	103576.00	86687.00	92540.00	86267.00
Gamma-Glutamyltyrosine Esi- 4.5220013	12466.00	54985.00	10149.00	62300.00	14441.00	1.00	8703.00	8300.00	14625.00	7989.00	28939.00	10366.00	1.00	10988.00	1.00	1.00	1.00	7635.00	1.00	1.00	1.00	11746.00	18154.00	15035.00	1.00
C7 H9 N O9	8828.00	70539.00	14097.00	66264.00	29844.00	7934.00	45579.00	14478.00	59911.00	18080.00	66938.00	21053.00	11012.00	27041.00	9687.00	11215.00	12479.00	11280.00	11863.00	13659.00	20765.00	20913.00	67393.00	40727.00	17054.00
C16 H25 N O7	1.00	31572.00	1.00	12639.00	1.00	1.00	1.00	1.00	10140.00	8456.00	1.00	15976.00	1.00	27473.00	1.00	1.00	14356.00	1.00	1.00	7975.00	1.00	12678.00	11528.00	67198.00	14143.00
Dehydroisoandrosterone 3-glucuronide	1.00	27533.00	1.00	55372.00	9574.00	1.00	10014.00	8820.00	15184.00	8246.00	10552.00	9564.00	1.00	12066.00	1.00	1.00	1.00	12126.00	1.00	24772.00	1.00	10085.00	16054.00	15868.00	9006.00
C9 H9 N7 O2	8856.00	51117.00	9010.00	58428.00	23290.00	7941.00	14347.00	10746.00	17290.00	15219.00	16268.00	15235.00	1.00	16785.00	1.00	8639.00	11856.00	15264.00	1.00	13231.00	1.00	21531.00	26172.00	36357.00	10721.00
C5 H10 N3 O3 S	19229.00	164559.00	24793.00	57580.00	53844.00	9594.00	43896.00	26127.00	68138.00	31272.00	95834.00	44437.00	14555.00	62623.00	16562.00	13132.00	27088.00	17619.00	19211.00	20873.00	22235.00	32270.00	70210.00	84328.00	24003.00
C4 H4 S3 Esi- 0.7859999	62989.00	107793.00	87676.00	114717.00	130514.00	68963.00	1.00	1.00	1.00	1.00	1.00	1.00	71179.00	40322.00	83309.00	65082.00	86398.00	1.00	61138.00	1.00	85400.00	1.00	1.00	89073.00	1.00
Embelin Esi- 13.377997	15426.00	12438.00	14245.00	14917.00	16273.00	14650.00	11260.00	16794.00	13091.00	12555.00	14003.00	14935.00	12889.00	13374.00	13456.00	12197.00	13034.00	13692.00	18314.00	12916.00	12642.00	13768.00	14437.00	12656.00	13913.00
Fomepizole	205427.00	468703.00	192689.00	504066.00	317518.00	177785.00	202298.00	168224.00	205236.00	228474.00	183263.00	200555.00	55284.00	240230.00	197926.00	121858.00	238822.00	168758.00	45062.00	152168.00	59875.00	164283.00	304870.00	263540.00	151686.00
C15 H16 N5 O12	8024.00	54812.00	6092.00	52014.00	25516.00	7342.00	10883.00	8742.00	15987.00	16774.00	14505.00	14819.00	7076.00	17898.00	1.00	6373.00	7933.00	15521.00	1.00	11041.00	1.00	13947.00	19518.00	38368.00	8854.00
2,3-Dihydroxytoluene	1.00	62291.00	6981.00	46669.00	14661.00	1.00	19072.00	1.00	23068.00	14244.00	25937.00	18141.00	1.00	23614.00	1.00	1.00	10776.00	14475.00	1.00	13640.00	10648.00	21156.00	41048.00	47647.00	14281.00
C9 H4 N3 O S	13667.00	117463.00	31494.00	93517.00	124721.00	25306.00	71695.00	39317.00	61045.00	60398.00	25407.00	72411.00	20602.00	81061.00	46606.00	45670.00	63766.00	70688.00	21078.00	61166.00	43428.00	82323.00	97294.00	86130.00	63510.00
C9 H7 N4 O5 S	11521.00	58715.00	10659.00	54394.00	21610.00	11777.00	16005.00	18906.00	24629.00	27425.00	25671.00	28992.00	11014.00	28708.00	8993.00	14035.00	13161.00	20235.00	8865.00	20820.00	13790.00	32640.00	38720.00	54444.00	21167.00
5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene Esi- 4.204001	8516.00	53272.00	11472.00	52271.00	19932.00	1.00	12174.00	12706.00	1.00	1.00	10955.00	16922.00	1.00	20841.00	1.00	1.00	20424.00	1.00	7179.00	15450.00	15261.00	25399.00	80778.00	48573.00	21784.00
C16 H30 N6 O9	1.00	18106.00	1.00	38736.00	1.00	13566.00	31502.00	18270.00	41254.00	29178.00	1.00	47029.00	11932.00	75871.00	35614.00	14503.00	32859.00	45757.00	1.00	44062.00	1.00	26028.00	25209.00	76668.00	46311.00
Lactodifucotetraose	17105.00	129672.00	17547.00	72694.00	32935.00	12566.00	29365.00	18095.00	35712.00	26521.00	44977.00	29024.00	12932.00	44056.00	12434.00	11499.00	19254.00	19321.00	1.00	22361.00	16064.00	27491.00	56843.00	68416.00	25194.00
Mesaconic acid Esi- 0.9360004	124399.00	371425.00	176747.00	345086.00	120507.00	144011.00	160241.00	181711.00	190509.00	232054.00	197037.00	258313.00	126164.00	265460.00	99185.00	162794.00	183018.00	190584.00	108147.00	225979.00	136907.00	237923.00	243281.00	290415.00	190857.00
Homovanillin Esi- 5.4369974	31373.00	144718.00	41397.00	176022.00	121948.00	28584.00	78985.00	69643.00	58530.00	68800.00	43088.00	84516.00	39725.00	80921.00	42361.00	45513.00	82324.00	40084.00	42392.00	61478.00	75425.00	103931.00	204303.00	134527.00	77814.00
C25 H12 N O7	1.00	11522.00	1.00	7167.00	1.00	1.00	1.00	14463.00	1.00	20595.00	1.00	20814.00	13876.00	26648.00	11580.00	11411.00	8915.00	19321.00	1.00	17701.00	1.00	27742.00	14202.00	54515.00	16274.00
C37 H71 N6	7483.00	10926.00	8047.00	60807.00	14536.00	22248.00	8333.00	36849.00	12110.00	38793.00	1.00	43685.00	10387.00	30262.00	17458.00	30536.00	23779.00	41015.00	1.00	36465.00	20887.00	41983.00	36247.00	39178.00	36579.00
Piracetam	16478.00	76678.00	14334.00	53665.00	21298.00	15555.00	15954.00	20020.00	16949.00	24151.00	11436.00	26666.00	38281.00	26907.00	36950.00	13342.00	39800.00	14937.00	34218.00	15666.00	46827.00	15409.00	67624.00	25789.00	15635.00
Nigakilactone F Esi- 6.5030017	8689.00	23516.00	8366.00	56022.00	16765.00	10655.00	10366.00	12432.00	1.00	21449.00	8394.00	10139.00	1.00	16137.00	8040.00	12068.00	9430.00	16899.00	1.00	13479.00	8554.00	18836.00	11008.00	20337.00	15691.00
2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate Esi- 3.4840007	10893.00	44876.00	8953.00	87713.00	8308.00	9870.00	1.00	21427.00	1.00	25998.00	13133.00	37549.00	1.00	36932.00	7099.00	20628.00	13519.00	16882.00	10851.00	18192.00	15530.00	37887.00	58553.00	54996.00	28118.00
C11 H16 O3	1.00	48587.00	1.00	51320.00	1.00	1.00	1.00	19151.00	1.00	21355.00	24755.00	25267.00	1.00	25671.00	1.00	1.00	1.00	15033.00	13820.00	1.00	36351.00	26881.00	83083.00	48352.00	13103.00
C10 H12 O7 S	45392.00	11837.00	52623.00	12089.00	59969.00	1.00	18576.00	7600.00	8558.00	1.00	1.00	11973.00	1.00	13894.00	1.00	1.00	7407.00	1.00	1.00	1.00	7124.00	12060.00	26234.00	28004.00	11510.00
C50 H80 O4	31005.00	28776.00	30045.00	27888.00	29075.00	30023.00	28936.00	29825.00	28565.00	29062.00	29346.00	29891.00	31279.00	30033.00	28003.00	29304.00	29671.00	28427.00	25126.00	26558.00	25743.00	22578.00	23961.00	24238.00	26494.00
C31 H40 N6 O2	82686.00	73256.00	56412.00	73968.00	78172.00	75089.00	71896.00	75723.00	78294.00	82717.00	70679.00	73396.00	73777.00	68373.00	75683.00	76226.00	76535.00	74042.00	72687.00	77659.00	76546.00	75620.00	70536.00	69108.00	70365.00
C4 H5 N O	1.00	86816.00	20156.00	64039.00	28715.00	27486.00	29202.00	25411.00	39754.00	24149.00	49423.00	27562.00	21592.00	35917.00	21609.00	21568.00	9769.00	38038.00	1.00	22547.00	25362.00	26253.00	60201.00	69916.00	29135.00
Uracil Esi- 0.9510001	106717.00	168221.00	30711.00	78000.00	77977.00	146308.00	45165.00	178223.00	101699.00	217865.00	88814.00	248483.00	31093.00	59368.00	40375.00	178961.00	173777.00	176519.00	28283.00	201059.00	186431.00	216680.00	103973.00	100650.00	194236.00
C13 H N O4	1.00	40456.00	1.00	32940.00	11718.00	1.00	7882.00	9598.00	13561.00	15409.00	13871.00	20502.00	1.00	22502.00	7357.00	9116.00	10925.00	15263.00	1.00	10175.00	16955.00	16710.00	36342.00	30936.00	15074.00
C33 H50 N5 O4	203882.00	148876.00	49378.00	165408.00	106322.00	102816.00	147570.00	140574.00	48116.00	99934.00	50938.00	48785.00	193366.00	51603.00	99742.00	141626.00	120143.00	233109.00	227840.00	138168.00	164164.00	37632.00	50551.00	132983.00	108375.00
C6 H10 O9	1.00	32629.00	6658.00	21130.00	16868.00	11570.00	17382.00	20761.00	26707.00	26532.00	15145.00	34633.00	7270.00	43860.00	14454.00	13294.00	29159.00	25843.00	10647.00	22626.00	21196.00	34076.00	40174.00	69766.00	29199.00
C8 H5 N O3 Esi- 3.850999	79106.00	256471.00	93026.00	340796.00	204128.00	267909.00	93926.00	334008.00	172956.00	437693.00	99345.00	312041.00	141248.00	206591.00	193867.00	393831.00	242453.00	444248.00	79210.00	161206.00	202689.00	157861.00	104715.00	235293.00	94163.00
C13 H11 N8 O3	1.00	40998.00	11675.00	33482.00	24325.00	1.00	7220.00	1.00	1.00	7437.00	7247.00	10899.00	1.00	14496.00	1.00	8955.00	37556.00	1.00	18028.00	7324.00	27952.00	10784.00	56286.00	28766.00	10738.00
Grayanotoxin I	1.00	21061.00	1.00	52033.00	7163.00	1.00	1.00	7627.00	1.00	7608.00	1.00	1.00	1.00	10031.00	1.00	10839.00	1.00	11209.00	1.00	9114.00	1.00	12062.00	1.00	11438.00	12057.00
C13 H12 N2 O3 Esi- 6.451999	18530.00	27914.00	21210.00	31109.00	56800.00	14217.00	34751.00	15206.00	42234.00	12762.00	42093.00	13377.00	16515.00	16334.00	21811.00	6864.00	24605.00	13517.00	12664.00	8556.00	22132.00	15300.00	45415.00	30825.00	13517.00
Tyramine-O-sulfate	1.00	60076.00	1.00	26535.00	23673.00	1.00	22115.00	1.00	30607.00	15369.00	11467.00	17268.00	1.00	22614.00	1.00	1.00	23441.00	12519.00	1.00	11213.00	26857.00	14704.00	58794.00	41458.00	14322.00
Erythritol	30224.00	37299.00	31991.00	43306.00	44105.00	19440.00	32097.00	17533.00	40711.00	27559.00	46008.00	22601.00	22292.00	32737.00	21816.00	18807.00	28488.00	20474.00	11676.00	23643.00	22356.00	21489.00	31501.00	36692.00	19460.00
Fisetin 8-C-glucoside Esi- 5.675001 :37	1.00	97409.00	1.00	13614.00	8443.00	1.00	1.00	1.00	1.00	1.00	1.00	17256.00	1.00	9902.00	1.00	1.00	1.00	1.00	9167.00	11996.00	41303.00	19917.00	331319.00	23323.00	8949.00
C12 H14 N10 O7	17329.00	54206.00	7880.00	47426.00	14685.00	9421.00	13264.00	15667.00	22532.00	22385.00	27901.00	22655.00	8687.00	33467.00	7633.00	12334.00	13656.00	13663.00	1.00	17913.00	10470.00	25786.00	36165.00	48088.00	23169.00
4-Sulfobenzoate Esi- 3.5179994	21154.00	78296.00	18755.00	77523.00	35888.00	1.00	24261.00	14660.00	41822.00	23723.00	33362.00	25224.00	23172.00	31489.00	17976.00	11329.00	23426.00	20057.00	10250.00	16576.00	18840.00	24657.00	61788.00	76154.00	16469.00
2,6-Dioxo-6-phenylhexanoate	1.00	45515.00	1.00	59262.00	1.00	1.00	1.00	1.00	1.00	1.00	13881.00	1.00	1.00	8087.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	8974.00	18200.00	20895.00	1.00
? glutamyl ornithine	1.00	60159.00	1.00	14978.00	9073.00	1.00	17297.00	7428.00	31627.00	12118.00	31882.00	12000.00	9505.00	16848.00	16287.00	1.00	19012.00	7376.00	14660.00	10204.00	7671.00	12442.00	33668.00	27564.00	9772.00
Testosterone glucuronide Esi- 7.184001	1.00	48623.00	1.00	58939.00	15655.00	1.00	10014.00	10111.00	8604.00	12200.00	12880.00	10856.00	1.00	13814.00	1.00	1.00	1.00	12126.00	1.00	10950.00	1.00	17141.00	19418.00	27553.00	10983.00
Glaucarubin	8633.00	58698.00	1.00	62055.00	14648.00	1.00	8354.00	11642.00	19838.00	15392.00	18691.00	17890.00	8859.00	20388.00	8644.00	8532.00	11573.00	9610.00	1.00	1.00	11403.00	11451.00	35966.00	27646.00	9206.00
C12 H18 N5 O5	1.00	56042.00	1.00	48356.00	1.00	1.00	1.00	6903.00	9642.00	7654.00	18220.00	6941.00	1.00	9313.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9029.00	12313.00	16718.00	1.00
C6 H8 N3 O5 Esi- 1.5320003	1.00	65072.00	1.00	94377.00	24078.00	37658.00	18666.00	66904.00	96759.00	103101.00	18609.00	110657.00	22488.00	74886.00	42350.00	60988.00	65503.00	58804.00	17676.00	90034.00	29700.00	107979.00	85409.00	87151.00	91513.00
Paeonolide	1.00	94904.00	1.00	77013.00	9842.00	1.00	27321.00	1.00	39298.00	9431.00	53069.00	22186.00	1.00	26285.00	1.00	1.00	1.00	8433.00	1.00	17540.00	17869.00	24896.00	62561.00	53853.00	17122.00
C11 H14 N8	6526.00	61622.00	7215.00	33453.00	14306.00	1.00	1.00	10405.00	11532.00	12575.00	10384.00	17763.00	1.00	17821.00	10393.00	6629.00	15263.00	12275.00	8119.00	11453.00	10368.00	17748.00	22146.00	32429.00	12682.00
C12 H25 N O2 S	1.00	45302.00	1.00	54044.00	1.00	1.00	1.00	9068.00	7531.00	11671.00	13640.00	11913.00	1.00	15170.00	1.00	1.00	1.00	11647.00	1.00	10044.00	1.00	17583.00	19034.00	31568.00	11152.00
Orotidine	1.00	103797.00	1.00	35655.00	18550.00	1.00	10502.00	6340.00	31831.00	6899.00	34379.00	11557.00	1.00	35478.00	1.00	1.00	1.00	7942.00	8065.00	1.00	12718.00	11267.00	25833.00	74215.00	20923.00
C7 H9 O9	22877.00	30459.00	22574.00	13165.00	40072.00	6792.00	22870.00	10972.00	54542.00	15751.00	18044.00	14668.00	14543.00	19273.00	13188.00	8048.00	17497.00	13946.00	12585.00	15882.00	22400.00	27915.00	36523.00	61473.00	18110.00
C30 H45 N4 O11 S	25250.00	32897.00	31272.00	30031.00	56890.00	21871.00	38456.00	27718.00	44449.00	32063.00	37549.00	33666.00	20380.00	40068.00	22071.00	28941.00	26960.00	44605.00	15477.00	42178.00	23493.00	55952.00	26689.00	58574.00	37863.00
3-Oxovalproic acid	6724.00	42792.00	7099.00	54544.00	17983.00	1.00	13124.00	7461.00	36458.00	13075.00	16741.00	18828.00	1.00	22739.00	1.00	1.00	32029.00	16663.00	1.00	1.00	7779.00	10496.00	20156.00	29754.00	1.00
C6 H6 N2 O4	22669.00	38587.00	25412.00	67849.00	42717.00	26295.00	28210.00	30846.00	29402.00	33264.00	26999.00	34088.00	28109.00	35638.00	26832.00	25096.00	33274.00	36247.00	11709.00	29630.00	28912.00	32478.00	23085.00	43636.00	29182.00
C7 H12 O7	1.00	91964.00	1.00	70055.00	25535.00	1.00	22639.00	1.00	27397.00	13399.00	29533.00	22808.00	1.00	25072.00	1.00	1.00	1.00	1.00	1.00	14599.00	11866.00	21826.00	40465.00	43872.00	20815.00
Betalamic acid	1.00	45193.00	1.00	43931.00	11176.00	1.00	8422.00	11091.00	11211.00	16963.00	10951.00	22086.00	1.00	29463.00	1.00	14023.00	1.00	22619.00	1.00	17909.00	1.00	28157.00	20222.00	60349.00	19577.00
C4 H10 N3 O3	1.00	42829.00	1.00	53796.00	1.00	9233.00	1.00	12881.00	1.00	14424.00	11446.00	11668.00	1.00	10745.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	7782.00	8483.00	20509.00	1.00
C3 H4 O4	1.00	16496.00	10182.00	13923.00	22114.00	1.00	1.00	1.00	11362.00	14900.00	1.00	14542.00	1.00	8452.00	1.00	1.00	1.00	15828.00	1.00	1.00	16070.00	1.00	86134.00	1.00	1.00
C24 H34 N6 O9	1.00	32630.00	1.00	60607.00	12071.00	1.00	1.00	6437.00	6340.00	8278.00	9491.00	7689.00	1.00	11895.00	1.00	7734.00	7218.00	11755.00	1.00	8240.00	1.00	12524.00	16486.00	16326.00	10642.00
3a,7b,12a-Trihydroxyoxocholanyl-Glycine Esi- 6.421998	13921.00	45608.00	10054.00	56675.00	16612.00	13802.00	12650.00	15250.00	31767.00	29647.00	13680.00	32348.00	13873.00	40597.00	16157.00	13655.00	20052.00	20278.00	9669.00	21074.00	17358.00	33289.00	33264.00	61114.00	21479.00
C5 H12 N O6	28531.00	56497.00	23290.00	45363.00	58107.00	1.00	39067.00	9489.00	40706.00	17320.00	34457.00	17383.00	25422.00	24590.00	20668.00	11839.00	18854.00	14518.00	1.00	14007.00	12992.00	17818.00	41368.00	36451.00	16439.00
C21 H32 N4 O5	1.00	16054.00	1.00	14201.00	8953.00	1.00	9283.00	1.00	24887.00	1.00	48861.00	1.00	25506.00	1.00	20500.00	1.00	15854.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
1-(1-Oxopropyl)-1H-imidazole	1.00	41266.00	1.00	30822.00	15742.00	1.00	8429.00	7715.00	12010.00	10171.00	9540.00	14021.00	1.00	14851.00	1.00	1.00	9246.00	9138.00	1.00	8462.00	7380.00	15722.00	23731.00	33831.00	7646.00
17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-(hydrogensuccinate) Esi- 10.175997	34351.00	12477.00	36270.00	37971.00	16721.00	15305.00	17200.00	25881.00	14664.00	12934.00	10248.00	7818.00	12290.00	14949.00	10129.00	7847.00	20096.00	18934.00	11381.00	25782.00	11870.00	34866.00	8360.00	14420.00	22562.00
C13 H16 N7 O2	1.00	124684.00	1.00	85001.00	1.00	23429.00	1.00	47023.00	1.00	72206.00	1.00	76842.00	38619.00	98620.00	33204.00	43987.00	28177.00	66340.00	16375.00	57536.00	40842.00	83535.00	146160.00	186550.00	61512.00
C7 H9 O8	1.00	44527.00	1.00	20173.00	32081.00	1.00	27098.00	1.00	34936.00	1.00	24700.00	7229.00	6830.00	1.00	9447.00	1.00	17227.00	1.00	9909.00	1.00	31131.00	1.00	58425.00	1.00	1.00
C16 H3 N2 O3	1.00	75088.00	1.00	91283.00	23894.00	8810.00	20795.00	14077.00	19612.00	14824.00	6978.00	13782.00	6199.00	13246.00	7932.00	15139.00	10365.00	14150.00	1.00	9657.00	18348.00	15486.00	58165.00	32897.00	27909.00
7-Deoxyloganate Esi- 5.0489974	18980.00	100735.00	21344.00	110895.00	28187.00	1.00	22062.00	1.00	29554.00	13871.00	43324.00	13697.00	1.00	55472.00	1.00	1.00	23985.00	24667.00	11930.00	1.00	30159.00	16106.00	61370.00	32313.00	1.00
C9 H10 O7 S Esi- 3.5410001	15055.00	267000.00	30350.00	227066.00	70456.00	19977.00	63252.00	53513.00	95658.00	112967.00	82954.00	147907.00	20922.00	192719.00	25256.00	64582.00	45251.00	117786.00	22558.00	105137.00	58507.00	170761.00	154661.00	384536.00	118706.00
C4 H4 N4 S	10840.00	204028.00	17607.00	103182.00	47060.00	14308.00	34038.00	14845.00	60509.00	19173.00	56747.00	22983.00	17343.00	21740.00	11237.00	5975.00	25547.00	48044.00	8521.00	10378.00	13531.00	18024.00	76511.00	29831.00	14213.00
Ecgonine methyl ester	1.00	54294.00	1.00	56154.00	7732.00	1.00	1.00	11044.00	9715.00	10954.00	13374.00	10405.00	1.00	10765.00	1.00	1.00	1.00	10417.00	1.00	7167.00	1.00	22255.00	14994.00	19889.00	6957.00
Isotan B	1.00	44907.00	1.00	33920.00	10385.00	1.00	7387.00	8968.00	13855.00	12194.00	18191.00	15726.00	1.00	16809.00	6831.00	8369.00	10483.00	13031.00	1.00	7960.00	14304.00	13364.00	52687.00	32662.00	12403.00
C10 H14 O8 Esi- 1.2159997	16415.00	407470.00	27823.00	25677.00	118910.00	44090.00	19488.00	54025.00	18837.00	10118.00	53239.00	33447.00	22593.00	14348.00	29362.00	27791.00	32693.00	144769.00	11066.00	29395.00	32873.00	21555.00	43676.00	505374.00	35490.00
Jasminine	1.00	137895.00	1.00	124868.00	38638.00	1.00	27649.00	18007.00	39200.00	23636.00	43873.00	38689.00	1.00	42445.00	16125.00	1.00	1.00	27765.00	1.00	1.00	1.00	37727.00	65060.00	87186.00	24853.00
Methyl oxalate Esi- 1.0429996	100639.00	245027.00	128209.00	207533.00	200167.00	114895.00	84806.00	127744.00	182475.00	158513.00	92862.00	138105.00	84499.00	140410.00	113001.00	90419.00	130997.00	178048.00	380624.00	80375.00	97116.00	87631.00	159252.00	150537.00	108614.00
Calpeptin	1.00	25741.00	1.00	17310.00	1.00	1.00	17620.00	1.00	31060.00	9779.00	12067.00	18936.00	1.00	19092.00	1.00	1.00	15909.00	10101.00	1.00	10771.00	1.00	15609.00	17958.00	53278.00	10941.00
D-Asparagine	10992.00	41085.00	13736.00	28109.00	26274.00	10080.00	21910.00	11192.00	24493.00	11344.00	23647.00	15159.00	13943.00	21892.00	15362.00	1.00	19592.00	14803.00	12245.00	10632.00	13605.00	12233.00	27416.00	29954.00	16770.00
C3 H2 N3 O3 Esi- 1.09	118603.00	1557799.00	125004.00	832829.00	207063.00	159694.00	877676.00	191604.00	485686.00	227732.00	951137.00	232545.00	164760.00	329038.00	176116.00	194507.00	177517.00	235956.00	209514.00	277130.00	615212.00	243533.00	1954989.00	352002.00	244001.00
2-Pyridyl hydroxymethane sulfonic acid Esi- 1.7420003	53914.00	316213.00	47751.00	79638.00	102444.00	54775.00	71326.00	72938.00	72867.00	122133.00	1.00	117453.00	57840.00	127267.00	58381.00	51103.00	77643.00	84099.00	1.00	97250.00	1.00	129382.00	219732.00	268264.00	89259.00
S-Acetyldihydrolipoamide	7543.00	42377.00	9078.00	56231.00	19545.00	11558.00	10961.00	17239.00	14351.00	21516.00	13749.00	21032.00	5909.00	24932.00	9187.00	10605.00	15541.00	21013.00	15460.00	17373.00	11772.00	25225.00	29552.00	49947.00	15068.00
C6 H5 N O11	1.00	42119.00	1.00	54864.00	11023.00	9052.00	6602.00	11495.00	7845.00	15029.00	12060.00	17255.00	1.00	21270.00	1.00	8536.00	7222.00	15267.00	1.00	12389.00	1.00	18864.00	16645.00	39364.00	10554.00
5-Hydroxyvalproic acid	1.00	35421.00	1.00	64288.00	16963.00	13175.00	25317.00	19992.00	37175.00	27886.00	1.00	38579.00	14128.00	38062.00	19767.00	18682.00	35152.00	29946.00	1.00	26441.00	1.00	38381.00	31392.00	70370.00	28641.00
C24 H15 N2 O4	1.00	42562.00	1.00	49329.00	1.00	1.00	1.00	8449.00	1.00	11000.00	1.00	14944.00	1.00	26071.00	1.00	9495.00	1.00	11337.00	1.00	9088.00	1.00	14133.00	51283.00	31617.00	11671.00
6-(2-Amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate	16860.00	61737.00	16273.00	96350.00	26221.00	16120.00	20219.00	19311.00	26991.00	24411.00	34300.00	20451.00	11755.00	20088.00	24664.00	14321.00	14002.00	19204.00	8290.00	15934.00	13754.00	24761.00	29602.00	44681.00	18273.00
alpha-Peltatin	1.00	28662.00	1.00	11080.00	1.00	1.00	1.00	1.00	1.00	8461.00	1.00	8432.00	1.00	11126.00	1.00	1.00	1.00	1.00	1.00	1.00	13412.00	9832.00	48922.00	17251.00	1.00
N6,N6-Dimethyladenosine	1.00	39319.00	1.00	28290.00	10919.00	1.00	1.00	9878.00	13534.00	35731.00	9836.00	29680.00	1.00	39295.00	1.00	15456.00	20726.00	26673.00	1.00	32750.00	7851.00	26989.00	21546.00	26426.00	19804.00
C8 H4 N2 O6	13371.00	38292.00	16378.00	53884.00	38194.00	12004.00	23424.00	22799.00	24368.00	32004.00	14949.00	34536.00	11694.00	32650.00	12284.00	19028.00	16504.00	29167.00	1.00	25932.00	19307.00	37557.00	45343.00	59483.00	26161.00
6-Hydroxy-3-succinoylpyridine Esi- 4.3420005	1.00	61176.00	8465.00	59349.00	16765.00	9037.00	13200.00	12737.00	17129.00	15212.00	17213.00	21292.00	7807.00	22564.00	9835.00	9163.00	14929.00	12450.00	1.00	11921.00	12314.00	17075.00	23761.00	36166.00	14633.00
1-Methyladenine	12917.00	47738.00	13557.00	57727.00	27035.00	15901.00	18592.00	22002.00	18882.00	22986.00	30583.00	25983.00	12507.00	25893.00	16278.00	14197.00	18664.00	23606.00	8471.00	21659.00	18350.00	23831.00	34009.00	33744.00	17900.00
Gardoside	8540.00	81332.00	10628.00	64386.00	23548.00	9662.00	15596.00	13799.00	22230.00	18065.00	26338.00	22200.00	36127.00	24110.00	46098.00	8423.00	13255.00	14206.00	22319.00	12949.00	13107.00	20923.00	45537.00	43409.00	14384.00
Acetosyringone Esi- 4.6159987	1.00	23797.00	1.00	24160.00	8475.00	13700.00	12091.00	23649.00	18477.00	29914.00	12288.00	23834.00	9483.00	40899.00	15393.00	18234.00	21182.00	21666.00	1.00	16717.00	1.00	24559.00	20079.00	72950.00	19326.00
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde Esi- 1.5400006	1.00	64559.00	7116.00	51432.00	11662.00	7415.00	11071.00	8733.00	11016.00	12629.00	20695.00	14337.00	1.00	13181.00	9110.00	1.00	10510.00	10348.00	1.00	8048.00	16055.00	13898.00	33256.00	23909.00	8497.00
C5 H11 N O3	75048.00	47009.00	151451.00	88332.00	272627.00	35127.00	29374.00	49906.00	37450.00	57194.00	35604.00	31520.00	100122.00	54760.00	87079.00	35564.00	86129.00	44992.00	9030.00	35028.00	34339.00	34192.00	73142.00	41108.00	18545.00
HC Toxin	1.00	49450.00	1.00	25975.00	1.00	1.00	14448.00	10450.00	30269.00	16941.00	12587.00	18076.00	24324.00	19195.00	29538.00	1.00	24149.00	12050.00	1.00	10495.00	1.00	12028.00	21957.00	35124.00	10277.00
Phenol Esi- 3.5220006	1.00	29222.00	1.00	43214.00	7982.00	1.00	1.00	12787.00	1.00	19673.00	1.00	25231.00	1.00	30497.00	1.00	11789.00	16519.00	9058.00	1.00	15507.00	9812.00	24391.00	36890.00	59218.00	21271.00
Anhalonidine	9113.00	53289.00	8684.00	80992.00	17143.00	10827.00	10221.00	12679.00	12618.00	16651.00	20335.00	15091.00	8037.00	16306.00	8309.00	7164.00	10607.00	11726.00	1.00	10009.00	10217.00	16137.00	25235.00	29552.00	9501.00
C5 H8 N6 O4	23064.00	93172.00	22309.00	61959.00	47210.00	13131.00	23633.00	22327.00	32825.00	38684.00	21238.00	35773.00	13857.00	44850.00	16029.00	20361.00	29948.00	32711.00	1.00	28410.00	18544.00	39908.00	43922.00	88428.00	28593.00
C17 H17 N8 O2 S	12060.00	56595.00	11504.00	86079.00	23210.00	9353.00	12302.00	12519.00	19431.00	15045.00	17329.00	19178.00	6698.00	19140.00	8689.00	9809.00	14709.00	13495.00	1.00	9512.00	16191.00	14255.00	51911.00	29058.00	14153.00
2-Hydroxypyridine	27679.00	165490.00	50840.00	131290.00	70726.00	44755.00	46123.00	52582.00	56344.00	53139.00	68114.00	56702.00	33658.00	52081.00	61373.00	44574.00	55909.00	41593.00	45965.00	41652.00	67558.00	47086.00	81445.00	98906.00	50458.00
Glycidaldehyde Esi- 1.2270002	18228.00	127614.00	16856.00	101047.00	36086.00	18742.00	41953.00	27908.00	66006.00	40552.00	49206.00	43008.00	20306.00	47159.00	14749.00	22716.00	27579.00	36404.00	12363.00	38025.00	27090.00	47147.00	92667.00	88643.00	34331.00
C13 H20 O9	9731.00	59398.00	10097.00	48756.00	24072.00	1.00	18019.00	7354.00	30591.00	11405.00	44003.00	12390.00	8799.00	16194.00	10507.00	1.00	12802.00	9461.00	1.00	9203.00	9181.00	13486.00	24993.00	28608.00	7767.00
Paeonilactone A Esi- 5.791	49659.00	587751.00	43485.00	749212.00	76843.00	67593.00	63894.00	76733.00	24763.00	37929.00	162016.00	88050.00	32620.00	127937.00	70362.00	54848.00	30832.00	40785.00	29501.00	35414.00	57858.00	118763.00	48836.00	208233.00	18805.00
2-Benzothiazolesulfonamide	40430.00	39244.00	39144.00	43708.00	37879.00	33309.00	35635.00	41326.00	58553.00	32655.00	30874.00	31934.00	40670.00	26735.00	38164.00	40058.00	41548.00	42143.00	32929.00	40583.00	49738.00	43918.00	18340.00	20552.00	10028.00
C15 H4 N O3	1.00	62288.00	16630.00	61769.00	25138.00	1.00	11509.00	17631.00	1.00	14635.00	1.00	20234.00	1.00	22854.00	1.00	1.00	17055.00	1.00	1.00	13257.00	18777.00	27005.00	79649.00	51089.00	23753.00
C9 H11 N4 O4	1.00	55915.00	1.00	35014.00	1.00	1.00	1.00	8409.00	8770.00	9138.00	16112.00	7496.00	1.00	9865.00	1.00	1.00	1.00	8197.00	1.00	21539.00	1.00	15663.00	11344.00	16238.00	1.00
(R)-2,3-Dihydroxypropane-1-sulfonate	9661.00	39679.00	13796.00	45002.00	22367.00	15216.00	24015.00	27579.00	30178.00	29003.00	32041.00	37527.00	1.00	31275.00	10477.00	17770.00	17534.00	32198.00	21378.00	18611.00	31395.00	33257.00	31378.00	87804.00	21134.00
7-Deoxyloganate Esi- 4.514	1.00	50551.00	1.00	27687.00	1.00	1.00	1.00	27665.00	28356.00	42385.00	20565.00	45041.00	30643.00	45701.00	15876.00	23980.00	1.00	33369.00	1.00	29737.00	25523.00	47086.00	83975.00	86383.00	27491.00
C4 H4 O3 S	13584.00	13264.00	8094.00	12726.00	1.00	10994.00	10303.00	6441.00	11766.00	7722.00	20622.00	10705.00	25556.00	16970.00	6991.00	11602.00	1.00	6520.00	10999.00	8628.00	1.00	1.00	25793.00	10337.00	17007.00
C8 H8 O6 S Esi- 3.7959998	1.00	56520.00	1.00	35389.00	15227.00	1.00	1.00	1.00	12398.00	1.00	13276.00	9241.00	1.00	1.00	9096.00	1.00	12927.00	1.00	1.00	1.00	12663.00	1.00	34555.00	20650.00	21639.00
cis-2-Carboxycyclohexyl-acetic acid Esi- 5.5319996	1.00	114659.00	1.00	110494.00	12764.00	12068.00	1.00	17443.00	19192.00	25764.00	30971.00	17918.00	1.00	19049.00	1.00	1.00	1.00	17444.00	1.00	25434.00	1.00	42172.00	80758.00	43339.00	17023.00
C13 H11 N4 O6	1.00	34160.00	1.00	31830.00	12729.00	1.00	11131.00	12570.00	6431.00	10925.00	1.00	14801.00	1.00	17754.00	1.00	1.00	17154.00	6937.00	7222.00	12445.00	9848.00	23589.00	52452.00	41262.00	23346.00
Dimethyl adipate	1.00	69672.00	1.00	33184.00	18499.00	1.00	11969.00	10227.00	22121.00	13708.00	15810.00	14411.00	1.00	17517.00	7429.00	1.00	16470.00	10468.00	12350.00	10805.00	11113.00	15357.00	29854.00	40482.00	10556.00
C28 H38 N3 O12	1.00	26571.00	1.00	54443.00	10470.00	6512.00	1.00	8932.00	1.00	8939.00	1.00	6659.00	1.00	10838.00	1.00	9094.00	1.00	10151.00	1.00	9103.00	1.00	12384.00	7418.00	16651.00	11538.00
C10 H19 N O4 S	17024.00	72445.00	22338.00	37177.00	40286.00	17589.00	28612.00	19474.00	33311.00	23390.00	23039.00	25583.00	17976.00	23556.00	23736.00	17841.00	24423.00	20072.00	26439.00	19534.00	41448.00	27582.00	52461.00	36978.00	21714.00
Tetracenomycin D3 methylester	1.00	49376.00	1.00	55884.00	10543.00	1.00	15414.00	11225.00	20516.00	14907.00	23439.00	24908.00	1.00	19625.00	7134.00	11148.00	7612.00	17211.00	1.00	9792.00	10088.00	14399.00	21063.00	28087.00	18496.00
2-Dehydro-3-deoxy-D-gluconate Esi- 0.9550003	285560.00	1256131.00	241257.00	1460070.00	236093.00	489156.00	848047.00	598668.00	560506.00	846251.00	766798.00	981362.00	303862.00	1207349.00	279747.00	554912.00	513486.00	636719.00	641488.00	1022256.00	740300.00	1154668.00	904091.00	1525181.00	913197.00
C28 H40 N3 O12	9016.00	31244.00	10312.00	56278.00	17737.00	11487.00	13223.00	14770.00	11780.00	16646.00	11042.00	13199.00	8715.00	13566.00	10485.00	15360.00	12996.00	21690.00	1.00	18269.00	8585.00	20540.00	15245.00	28567.00	14837.00
C9 H5 N4 O6 S	8504.00	79058.00	15418.00	75350.00	17921.00	19587.00	27232.00	29080.00	32825.00	40563.00	41180.00	62471.00	15794.00	46821.00	12249.00	21911.00	15669.00	27025.00	18883.00	26771.00	27931.00	32581.00	81024.00	40716.00	30824.00
Benzene	21772.00	43168.00	18232.00	37255.00	52888.00	1.00	30988.00	1.00	27994.00	7043.00	27326.00	9490.00	19000.00	12042.00	14000.00	1.00	9706.00	7756.00	1.00	1.00	7902.00	7864.00	32676.00	18790.00	7364.00
cyclo-Dopa-glucuronylglucoside	9119.00	50346.00	9451.00	57052.00	16615.00	24901.00	21647.00	33731.00	33215.00	37657.00	36332.00	40445.00	22494.00	39361.00	25331.00	21012.00	27799.00	30957.00	9524.00	26645.00	24507.00	34152.00	39715.00	52646.00	31106.00
N-Feruloylglycine Esi- 4.761001	9105.00	86001.00	28173.00	265446.00	19195.00	22357.00	12511.00	34297.00	13157.00	72211.00	59354.00	70504.00	13559.00	72013.00	24415.00	34668.00	33301.00	60383.00	52913.00	57556.00	74312.00	64414.00	49867.00	171254.00	48670.00
C12 H5 N4 O5	10285.00	60364.00	9585.00	62381.00	28584.00	13036.00	25911.00	19404.00	24590.00	31770.00	19515.00	43048.00	11180.00	41701.00	10958.00	17915.00	18073.00	16899.00	10105.00	17457.00	18589.00	32627.00	57203.00	79321.00	32457.00
2,4-Diamino-6-nitrotoluene	6125.00	43728.00	7719.00	28700.00	11549.00	12376.00	11926.00	22519.00	17556.00	33273.00	15102.00	26829.00	9638.00	32870.00	7729.00	18321.00	17262.00	22423.00	14053.00	25230.00	18728.00	27105.00	31731.00	41852.00	23295.00
C25 H12 N O7 Esi- 6.298	1.00	1.00	1.00	11544.00	1.00	1.00	1.00	13593.00	1.00	12871.00	1.00	13903.00	21021.00	17180.00	1.00	1.00	1.00	14545.00	1.00	13178.00	1.00	23837.00	1.00	47025.00	11728.00
Pyridine	1.00	54963.00	1.00	24127.00	24654.00	1.00	17511.00	1.00	22470.00	1.00	22942.00	1.00	1.00	1.00	1.00	1.00	11972.00	1.00	1.00	1.00	19643.00	1.00	47149.00	1.00	1.00
Vernadigin	1.00	37894.00	1.00	53901.00	10671.00	1.00	1.00	8952.00	8765.00	10157.00	10377.00	10922.00	1.00	13935.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9600.00	19190.00	18130.00	1.00
C36 H52 O2 Esi- 14.808999	65248.00	51268.00	85048.00	87145.00	70294.00	78063.00	83092.00	67092.00	51189.00	75506.00	70356.00	88480.00	95867.00	80160.00	85138.00	87014.00	82946.00	89839.00	80309.00	87095.00	65532.00	76540.00	87589.00	81288.00	80406.00
C3 H3 N4 O3	39447.00	14339.00	34683.00	41093.00	52467.00	39900.00	40290.00	42184.00	35359.00	49571.00	24431.00	44223.00	58718.00	50680.00	40907.00	45433.00	52086.00	52496.00	21166.00	45144.00	30298.00	39995.00	20851.00	33513.00	45136.00
C17 H26 N4 O9	1.00	15291.00	1.00	9922.00	1.00	1.00	1.00	8073.00	1.00	1.00	1.00	16016.00	1.00	15945.00	1.00	1.00	9794.00	9197.00	1.00	1.00	1.00	7685.00	1.00	45312.00	6332.00
C19 H38 N11 O2	44230.00	31133.00	17013.00	19648.00	16632.00	28253.00	17331.00	20257.00	30136.00	15392.00	15990.00	36302.00	44806.00	38255.00	29892.00	28375.00	14941.00	20920.00	9229.00	39152.00	24706.00	16117.00	15029.00	9858.00	21259.00
C9 H9 N O5 S	10347.00	21184.00	1.00	16397.00	9233.00	1.00	14180.00	9329.00	7784.00	12508.00	18626.00	15018.00	88972.00	15531.00	55493.00	10428.00	40946.00	10333.00	14114.00	9512.00	13562.00	10975.00	24602.00	28259.00	10569.00
3-Indolebutyric acid	1.00	37554.00	1.00	20271.00	7848.00	6860.00	1.00	11933.00	1.00	29870.00	1.00	20210.00	1.00	25506.00	1.00	8372.00	8794.00	15911.00	1.00	23075.00	1.00	19899.00	1.00	53693.00	20531.00
C13 H12 N4 O6	1.00	83681.00	12833.00	67210.00	30152.00	1.00	11457.00	14137.00	31168.00	19488.00	47405.00	28270.00	1.00	32613.00	7419.00	1.00	12896.00	14042.00	1.00	18889.00	8641.00	31093.00	53877.00	84596.00	22831.00
C17 H20 N8 O3	29402.00	170788.00	25246.00	192701.00	64408.00	31429.00	54104.00	40230.00	64083.00	49109.00	61745.00	60360.00	23173.00	58960.00	25285.00	28198.00	36263.00	48538.00	14050.00	44877.00	31434.00	65673.00	74685.00	127153.00	45261.00
C11 H16 N7 O3	1.00	57203.00	1.00	26425.00	7945.00	1.00	1.00	11207.00	1.00	24162.00	1.00	39795.00	7956.00	24337.00	10209.00	12115.00	11998.00	23229.00	1.00	17773.00	11975.00	51096.00	36946.00	51744.00	18748.00
?-ketoisovaleric acid	103016.00	253933.00	66085.00	220264.00	161097.00	77174.00	96061.00	101910.00	128379.00	66097.00	127559.00	157260.00	74605.00	103300.00	56062.00	99663.00	68628.00	77911.00	60362.00	144240.00	21422.00	172662.00	175518.00	319730.00	54080.00
C13 H24 N7 S	16754.00	14234.00	14288.00	19645.00	13186.00	14296.00	13141.00	48435.00	20974.00	15105.00	13390.00	13322.00	12989.00	15183.00	18344.00	14680.00	14978.00	16845.00	17973.00	16353.00	17936.00	14990.00	20638.00	16692.00	15138.00
Stanolone benzoate	1.00	84271.00	1.00	80841.00	1.00	1.00	30937.00	1.00	49507.00	24213.00	25375.00	24827.00	1.00	31131.00	15093.00	1.00	27009.00	12765.00	1.00	13857.00	1.00	26262.00	130358.00	53818.00	12935.00
C18 H20 N7 S	1.00	35897.00	1.00	56881.00	17619.00	8057.00	8709.00	9919.00	8894.00	13344.00	12775.00	11570.00	1.00	13387.00	1.00	1.00	8118.00	10382.00	1.00	8722.00	1.00	14761.00	17791.00	23787.00	7978.00
Clitidine Esi- 2.389	10045.00	39854.00	11834.00	51879.00	24317.00	12508.00	13959.00	18507.00	22054.00	21333.00	26236.00	27314.00	10723.00	30136.00	18445.00	15136.00	12909.00	19418.00	1.00	17929.00	1.00	19797.00	21209.00	49772.00	17442.00
C28 H25 N6 O2	1.00	46862.00	1.00	54863.00	8463.00	1.00	1.00	10708.00	7647.00	12485.00	8772.00	11773.00	1.00	12764.00	1.00	1.00	1.00	8474.00	1.00	1.00	1.00	9170.00	28699.00	18595.00	1.00
C14 H20 O4	74037.00	72930.00	84106.00	136860.00	114133.00	30405.00	89375.00	57099.00	68737.00	36448.00	48071.00	25849.00	28417.00	39276.00	26435.00	18501.00	51160.00	33715.00	26653.00	63605.00	28382.00	82176.00	51641.00	40933.00	57780.00
C7 H2 N2 O5 Esi- 0.88400024	57386.00	182010.00	67354.00	314760.00	147898.00	74938.00	63157.00	123091.00	66866.00	165703.00	44721.00	170259.00	57649.00	151931.00	81645.00	91819.00	92579.00	148326.00	32795.00	126738.00	70021.00	174894.00	169758.00	299271.00	122804.00
Dimethyl adipate Esi- 5.347	49505.00	49217.00	47847.00	38596.00	79304.00	65468.00	133584.00	72542.00	147645.00	15533.00	16901.00	21055.00	67991.00	22711.00	77870.00	61060.00	113958.00	15806.00	48695.00	14489.00	66446.00	20616.00	22078.00	56448.00	17385.00
C34 H57 N8 O2	61207.00	66017.00	62521.00	65486.00	62798.00	62666.00	65726.00	63233.00	63803.00	70403.00	66320.00	66152.00	70532.00	66767.00	67808.00	72261.00	69512.00	70024.00	67610.00	67219.00	68876.00	69219.00	74094.00	71333.00	71726.00
2-hydroxy-decanedioic acid Esi- 5.5010023	8548.00	41926.00	8243.00	33012.00	11901.00	14186.00	15924.00	22079.00	33366.00	36306.00	25330.00	36378.00	43176.00	50001.00	63989.00	22644.00	41518.00	30211.00	10894.00	28625.00	14437.00	44120.00	20917.00	85199.00	36275.00
C24 H20 N7 O2	1.00	29795.00	8333.00	47464.00	18193.00	1.00	8765.00	9257.00	8911.00	12115.00	8309.00	9934.00	1.00	8383.00	7261.00	1.00	8692.00	7342.00	1.00	1.00	1.00	8460.00	19576.00	11807.00	1.00
C26 H30 N7 O4	1.00	11446.00	1.00	14273.00	1.00	1.00	1.00	1.00	1.00	10961.00	1.00	16939.00	1.00	20704.00	1.00	15188.00	1.00	18674.00	1.00	14327.00	1.00	21042.00	14144.00	41778.00	12484.00
C9 H13 N5 O2 Esi- 1.0410002	326198.00	274101.00	334383.00	772943.00	540485.00	509001.00	243070.00	564532.00	421079.00	643873.00	383393.00	642973.00	540305.00	632141.00	539635.00	433269.00	621781.00	521599.00	349049.00	536646.00	381767.00	588756.00	259237.00	556309.00	505855.00
C19 H16 N14	1.00	105562.00	11659.00	43827.00	28716.00	1.00	16065.00	22133.00	18083.00	33582.00	28249.00	37602.00	18856.00	41786.00	16067.00	17567.00	16859.00	27728.00	11071.00	25627.00	38733.00	35039.00	114360.00	83150.00	25414.00
2-Octenedioic acid Esi- 5.097	12037.00	133981.00	14161.00	139582.00	32893.00	1.00	25308.00	21702.00	34535.00	26312.00	54208.00	21474.00	11134.00	28925.00	16036.00	12770.00	53317.00	21500.00	12742.00	19108.00	23222.00	29368.00	48840.00	60376.00	22515.00
Adenine	1.00	50386.00	26233.00	67698.00	23334.00	20439.00	14405.00	22137.00	42148.00	1.00	35219.00	28971.00	1.00	28890.00	29081.00	25633.00	18443.00	23711.00	38373.00	1.00	11344.00	1.00	41294.00	49030.00	22667.00
C12 H2 O14 S	44896.00	10432.00	27873.00	17069.00	31690.00	45852.00	29447.00	34074.00	29123.00	25636.00	13491.00	18827.00	49809.00	14787.00	50083.00	29673.00	36728.00	35044.00	30721.00	20875.00	33567.00	20277.00	10683.00	15732.00	19336.00
C12 H8 N O6	20679.00	129945.00	34220.00	56258.00	53678.00	24383.00	44420.00	29937.00	53997.00	40470.00	82347.00	41945.00	26497.00	48672.00	31753.00	25169.00	35693.00	27682.00	23587.00	41326.00	28891.00	48141.00	65031.00	80790.00	28843.00
C12 H12 O13	7954.00	51930.00	7425.00	48000.00	19098.00	1.00	12966.00	10208.00	16688.00	13148.00	14897.00	14142.00	1.00	15793.00	6966.00	1.00	11085.00	10470.00	1.00	8883.00	7721.00	13806.00	15902.00	30076.00	9162.00
2,2',4,4',5,5'-Hexabromodiphenyl ether	9286.00	5737.00	9412.00	45912.00	14219.00	18930.00	7543.00	25807.00	7348.00	24584.00	1.00	23111.00	8742.00	17378.00	14235.00	24335.00	20171.00	35443.00	1.00	19492.00	17831.00	19639.00	17230.00	15943.00	26279.00
C9 H8 O7 S	1.00	19930.00	1.00	19347.00	1.00	1.00	1.00	6944.00	6725.00	12453.00	7259.00	16943.00	1.00	23869.00	1.00	11628.00	1.00	16275.00	1.00	14919.00	1.00	20537.00	7570.00	48774.00	16362.00
C14 H22 O6	1.00	30044.00	1.00	12824.00	1.00	1.00	1.00	14561.00	1.00	22688.00	1.00	30341.00	9896.00	42190.00	8938.00	16446.00	10300.00	19067.00	1.00	17367.00	11501.00	27009.00	41074.00	60113.00	21046.00
C30 H25 N3 O	1.00	36146.00	1.00	57900.00	16222.00	1.00	11091.00	7532.00	14910.00	11659.00	16162.00	13036.00	1.00	15898.00	1.00	1.00	7871.00	12170.00	1.00	11671.00	1.00	16241.00	17187.00	42267.00	9961.00
C14 H18 N2 O2	1.00	37702.00	1.00	46581.00	8842.00	9451.00	1.00	14396.00	1.00	21113.00	1.00	19855.00	10128.00	27280.00	8945.00	14932.00	13038.00	23749.00	1.00	17929.00	12784.00	20461.00	27674.00	41825.00	21670.00
C10 H20 O4	1.00	1.00	1.00	27819.00	1.00	8114.00	14492.00	13748.00	13663.00	20847.00	1.00	16851.00	9069.00	18302.00	12286.00	9315.00	19331.00	15672.00	1.00	12020.00	1.00	16387.00	1.00	24437.00	11626.00
C8 H8 O7 S	9538.00	54319.00	11088.00	94997.00	16270.00	1.00	18739.00	8067.00	16293.00	17427.00	1.00	54062.00	1.00	25345.00	1.00	10726.00	1.00	33539.00	1.00	9706.00	34518.00	19185.00	65820.00	101423.00	12439.00
C8 H8 N2 O10 S	1.00	46482.00	1.00	48904.00	1.00	14271.00	1.00	19524.00	7567.00	25996.00	15597.00	24259.00	9840.00	24464.00	12074.00	11875.00	13331.00	16325.00	1.00	15986.00	9963.00	18853.00	26908.00	32017.00	16432.00
C19 H26 N10 O2	1.00	88121.00	7035.00	66873.00	15178.00	9240.00	9155.00	13784.00	10362.00	21617.00	11401.00	30598.00	6780.00	41352.00	8523.00	18335.00	24794.00	1.00	1.00	18703.00	25371.00	33152.00	56521.00	30201.00	32378.00
Dopamine 3-O-sulfate Esi- 1.6380004	1.00	47189.00	1.00	16475.00	20947.00	1.00	17634.00	12392.00	16710.00	21312.00	1.00	24224.00	1.00	30902.00	1.00	9231.00	20599.00	20213.00	1.00	18760.00	14013.00	22709.00	37383.00	58765.00	18119.00
D-2-Aminobutyric acid	11245.00	22601.00	13934.00	52532.00	27027.00	16323.00	8642.00	23552.00	14245.00	29071.00	14023.00	28512.00	19694.00	34519.00	19870.00	17095.00	22668.00	22957.00	7841.00	20333.00	13933.00	23054.00	22672.00	60013.00	21163.00
C25 H34 N13 O4	1.00	50932.00	7419.00	48722.00	16086.00	1.00	10041.00	11097.00	15218.00	14407.00	15128.00	15689.00	1.00	15043.00	1.00	1.00	8836.00	10330.00	1.00	8316.00	7827.00	14161.00	26885.00	27860.00	9793.00
Hypoglycin B	1.00	23894.00	1.00	22624.00	7364.00	1.00	1.00	8004.00	7339.00	14370.00	6911.00	16918.00	1.00	19676.00	1.00	9303.00	7893.00	15762.00	1.00	15049.00	1.00	22545.00	12324.00	44078.00	15991.00
C7 H10 N4 O7	6816.00	48289.00	7989.00	44563.00	16207.00	10511.00	14207.00	15751.00	21436.00	21771.00	22791.00	23408.00	11235.00	28902.00	9814.00	11337.00	19555.00	16792.00	6786.00	15602.00	12336.00	22871.00	31088.00	45713.00	18226.00
L-Arabitol Esi- 1.0239997	100975.00	45785.00	104720.00	123576.00	133026.00	92143.00	60078.00	104536.00	149894.00	103989.00	202451.00	95539.00	131563.00	112611.00	117112.00	66875.00	142054.00	72284.00	75638.00	77092.00	82290.00	89383.00	82012.00	63376.00	81924.00
C18 H24 N8 O4	1.00	44216.00	1.00	40850.00	8495.00	1.00	1.00	8496.00	9527.00	12789.00	11780.00	12316.00	1.00	12756.00	1.00	1.00	8456.00	1.00	1.00	1.00	7552.00	9430.00	19855.00	18263.00	1.00
C11 H16 N4 O3	84785.00	30269.00	157095.00	71550.00	178046.00	6693.00	98939.00	11873.00	150624.00	20564.00	39793.00	17748.00	10244.00	24802.00	21284.00	14042.00	15454.00	18216.00	56317.00	15075.00	21624.00	21836.00	45288.00	44693.00	18387.00
C12 H19 N5 O4	1.00	18028.00	1.00	21373.00	9102.00	6397.00	1.00	9337.00	1.00	46920.00	1.00	25258.00	1.00	37811.00	1.00	21783.00	20042.00	35969.00	1.00	40755.00	1.00	21683.00	1.00	19201.00	14410.00
2-Dehydro-3-deoxy-D-fuconate Esi- 1.243	26296.00	259513.00	34077.00	96054.00	23868.00	27300.00	58097.00	35658.00	156798.00	59555.00	74236.00	72687.00	30554.00	1.00	35583.00	40343.00	61304.00	56412.00	32254.00	66763.00	59122.00	66367.00	128419.00	1.00	67061.00
Nicotianamine	1.00	71861.00	9205.00	43338.00	40881.00	1.00	23570.00	1.00	29897.00	13797.00	19375.00	14663.00	1.00	15338.00	17663.00	1.00	24116.00	11056.00	1.00	1.00	13890.00	12444.00	31111.00	34644.00	1.00
3-Hydroxyphenylacetic acid Esi- 4.912001	16465.00	151332.00	20727.00	113437.00	64183.00	57218.00	29431.00	90978.00	34316.00	121566.00	31851.00	130407.00	23538.00	124348.00	30477.00	79591.00	50561.00	108734.00	16111.00	100414.00	29705.00	126688.00	92452.00	173585.00	112054.00
C6 H8 N3 O5 Esi- 1.2589998	20119.00	67398.00	32965.00	63354.00	42280.00	54848.00	30747.00	66379.00	59351.00	55273.00	29353.00	68850.00	41510.00	59169.00	67654.00	75477.00	50235.00	48684.00	41205.00	57478.00	64807.00	54235.00	49852.00	67316.00	62547.00
3a,7b,12a-Trihydroxyoxocholanyl-Glycine Esi- 7.117001	9112.00	37471.00	7408.00	41386.00	15965.00	10162.00	8977.00	12640.00	25767.00	22223.00	11051.00	24274.00	9511.00	29581.00	12519.00	12316.00	16419.00	17610.00	1.00	19658.00	14969.00	26752.00	21143.00	50733.00	15703.00
Tetradecyl sulfate	9158.00	10553.00	10335.00	17470.00	7698.00	10151.00	13034.00	26547.00	15439.00	10835.00	1.00	21091.00	9527.00	11050.00	13327.00	11823.00	9462.00	14597.00	12641.00	10785.00	13702.00	12138.00	14919.00	12559.00	15726.00
C10 H12 O6 S Esi- 5.362	1.00	45102.00	1.00	12868.00	1.00	1.00	1.00	7432.00	1.00	14005.00	1.00	14102.00	23153.00	15214.00	10142.00	1.00	7654.00	8334.00	1.00	8723.00	1.00	10998.00	47412.00	30846.00	9884.00
(Z)-4-Hydroxyphenylacetaldehyde-oxime Esi- 3.5220003	1.00	22676.00	1.00	36505.00	1.00	1.00	1.00	11116.00	1.00	15002.00	1.00	20845.00	1.00	25608.00	1.00	10321.00	11713.00	9016.00	1.00	11165.00	8182.00	20138.00	27930.00	47312.00	14885.00
AMPA Esi- 1.2350004	92835.00	407703.00	104809.00	405388.00	172037.00	109266.00	118981.00	136830.00	158680.00	149121.00	174810.00	159315.00	89485.00	177605.00	136791.00	115120.00	141885.00	146097.00	89963.00	126633.00	120984.00	154289.00	241827.00	265142.00	126849.00
6-Dimethylaminopurine	252413.00	64645.00	261852.00	60743.00	394779.00	360791.00	190075.00	373871.00	303555.00	428213.00	296606.00	408286.00	417551.00	44177.00	395168.00	303504.00	436988.00	338323.00	273400.00	373805.00	280186.00	33902.00	33965.00	62605.00	358517.00
C17 H22 N9 O5	1.00	52128.00	1.00	57465.00	17323.00	1.00	1.00	1.00	12778.00	7532.00	16014.00	9728.00	1.00	12108.00	1.00	1.00	1.00	1.00	1.00	1.00	8167.00	9636.00	46574.00	25843.00	6434.00
4-Heptyloxyphenol Esi- 9.419004	153043.00	153348.00	148595.00	143376.00	146746.00	144724.00	149071.00	147714.00	151079.00	151952.00	148800.00	146564.00	155801.00	150277.00	150179.00	149999.00	149056.00	155598.00	152388.00	154130.00	156659.00	150520.00	156426.00	163454.00	168909.00
Butopyronoxyl Esi- 5.14	48563.00	25538.00	17399.00	14939.00	35594.00	1.00	15417.00	1.00	14607.00	1.00	1.00	1.00	20587.00	7005.00	22036.00	1.00	21196.00	1.00	17148.00	1.00	23833.00	1.00	46191.00	16023.00	1.00
C16 H34 O6 S	9596.00	9746.00	9171.00	12657.00	8360.00	10453.00	9350.00	41737.00	15712.00	1.00	1.00	10140.00	1.00	8346.00	13039.00	9370.00	11742.00	9298.00	10202.00	9219.00	11353.00	1.00	12681.00	11869.00	9418.00
C23 H23 N5 O3	9952.00	74011.00	12202.00	69568.00	23768.00	13949.00	15974.00	19088.00	22321.00	18777.00	20267.00	20194.00	1.00	19897.00	9112.00	1.00	11871.00	11031.00	1.00	8651.00	16533.00	14771.00	53641.00	30012.00	1.00
C4 H10 N3 O S	18435.00	1.00	22732.00	11911.00	29629.00	14054.00	34523.00	21619.00	42179.00	18094.00	58171.00	20061.00	19431.00	24964.00	17630.00	14154.00	22873.00	16083.00	19508.00	15896.00	18956.00	15854.00	13855.00	18936.00	17074.00
(E)-Ajoene Esi- 4.343001	14003.00	31497.00	7971.00	34550.00	9808.00	1.00	7271.00	8450.00	11497.00	11641.00	12525.00	21627.00	1.00	10650.00	15397.00	1.00	27895.00	1.00	14583.00	1.00	22743.00	10367.00	46573.00	23268.00	1.00
C6 H13 O8	1.00	158363.00	1.00	136472.00	22934.00	18228.00	35223.00	41877.00	39107.00	61005.00	55083.00	61919.00	1.00	75182.00	27332.00	31701.00	31698.00	35353.00	1.00	45604.00	33818.00	67788.00	71968.00	102341.00	49172.00
Chalcogran	38662.00	45260.00	37670.00	74008.00	42760.00	36992.00	38132.00	39870.00	43072.00	41308.00	39626.00	41727.00	42908.00	52864.00	40497.00	40305.00	43769.00	49151.00	40322.00	46515.00	44912.00	43778.00	46428.00	87832.00	62593.00
C22 H22 O5	35235.00	39878.00	39122.00	37324.00	34312.00	35077.00	39224.00	36256.00	29104.00	36371.00	38350.00	39329.00	41691.00	37346.00	35301.00	38841.00	39317.00	36254.00	40872.00	32489.00	35391.00	41508.00	36373.00	40307.00	36586.00
(S)-3-Sulfolactate Esi- 0.868	34942.00	139557.00	80225.00	49497.00	116197.00	22711.00	28129.00	60481.00	109837.00	104300.00	137799.00	187653.00	24833.00	174193.00	45780.00	59967.00	14845.00	50993.00	63639.00	154034.00	10374.00	201103.00	84349.00	303437.00	88669.00
C13 H12 N5 O4	1.00	51263.00	1.00	40361.00	1.00	1.00	1.00	1.00	1.00	10477.00	7911.00	12655.00	1.00	15570.00	1.00	1.00	7690.00	6816.00	1.00	1.00	7911.00	10470.00	24369.00	25635.00	9851.00
C3 H2 N3 O3 Esi- 0.8489995	62029.00	16271.00	58624.00	62887.00	67439.00	77926.00	63311.00	80703.00	62836.00	65939.00	49431.00	74984.00	79032.00	69464.00	74295.00	79235.00	67890.00	74289.00	62024.00	77711.00	67272.00	52821.00	65067.00	69460.00	66960.00
C12 H20 O15 S	1.00	41790.00	1.00	7521.00	1.00	1.00	13949.00	8177.00	15614.00	19600.00	27810.00	22196.00	1.00	16089.00	8654.00	1.00	1.00	1.00	8141.00	21866.00	1.00	22413.00	32425.00	34502.00	9036.00
C15 H14 N7 O5	1.00	24264.00	1.00	58758.00	1.00	38312.00	1.00	60847.00	1.00	11335.00	1.00	16217.00	1.00	16912.00	17230.00	26631.00	1.00	8085.00	1.00	9134.00	1.00	16667.00	44392.00	35013.00	12052.00
4-Hydroxy-2,2',3',4',6'-pentachlorobiphenyl	84948.00	9296.00	60268.00	10691.00	81310.00	27708.00	36005.00	18673.00	35699.00	12899.00	1.00	8760.00	33987.00	9197.00	53577.00	18171.00	36360.00	25551.00	18848.00	12921.00	32020.00	9015.00	1.00	1.00	11891.00
6-Nitrochrysene	1.00	45342.00	1.00	44125.00	21990.00	1.00	12963.00	12432.00	19295.00	16625.00	21190.00	17489.00	1.00	17270.00	1.00	1.00	10651.00	14689.00	1.00	12742.00	1.00	20720.00	25968.00	32973.00	12593.00
C9 H6 N4 O3	1.00	92571.00	1.00	108274.00	1.00	1.00	24162.00	1.00	34842.00	32446.00	31607.00	42471.00	1.00	47163.00	1.00	1.00	13279.00	33162.00	9654.00	33909.00	25038.00	42741.00	64919.00	85579.00	32793.00
C25 H32 N9 O9	1.00	35569.00	1.00	47508.00	10342.00	1.00	1.00	7571.00	9113.00	8719.00	13753.00	9924.00	1.00	10019.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	10020.00	19299.00	19854.00	8466.00
C10 H7 N S	25730.00	24574.00	18523.00	43538.00	25798.00	28507.00	30286.00	30790.00	32914.00	30274.00	37212.00	32501.00	25863.00	41041.00	22074.00	27275.00	39958.00	36810.00	19801.00	36860.00	23050.00	36571.00	20779.00	34920.00	31942.00
C8 H4 N3 O5 Esi- 4.508001	1.00	25954.00	1.00	46243.00	12952.00	15179.00	9928.00	18495.00	10098.00	24316.00	1.00	22213.00	7903.00	23607.00	11312.00	18471.00	16083.00	24358.00	1.00	18933.00	18714.00	23602.00	27089.00	30902.00	19380.00
C8 H7 N O4 S Esi- 5.190001 :53	41571.00	415528.00	43579.00	369064.00	44150.00	66927.00	65876.00	101916.00	6816.00	138338.00	121653.00	156378.00	1.00	1.00	62733.00	81425.00	82066.00	1.00	1.00	80041.00	1.00	1.00	338923.00	221971.00	103190.00
C5 H6 N3 O4 Esi- 2.4020002	79795.00	183681.00	81761.00	318231.00	114044.00	85520.00	102852.00	119863.00	71990.00	160739.00	74531.00	103892.00	86499.00	151145.00	89340.00	149071.00	91631.00	174760.00	27859.00	140032.00	90683.00	154833.00	122862.00	233222.00	101388.00
3,4-Dihydroxybenzylamine Esi- 2.32	31009.00	250113.00	40692.00	197589.00	92552.00	31779.00	46576.00	48486.00	57781.00	62054.00	78983.00	60258.00	31299.00	63413.00	1.00	27735.00	55412.00	44873.00	20040.00	33991.00	51399.00	58064.00	146885.00	113984.00	39060.00
2-Pyridyl hydroxymethane sulfonic acid Esi- 1.743 :56	63961.00	328347.00	49815.00	111997.00	104889.00	63805.00	71579.00	96381.00	73182.00	158546.00	1.00	140850.00	90067.00	161753.00	1.00	63499.00	86285.00	101834.00	1.00	38466.00	1.00	153144.00	261898.00	328676.00	105169.00
11-Oxo-androsterone glucuronide Esi- 6.9019966	24947.00	196688.00	27858.00	244409.00	57468.00	29975.00	33205.00	42034.00	44552.00	51775.00	57240.00	52604.00	24898.00	63660.00	32502.00	34944.00	35011.00	45184.00	15293.00	37120.00	36008.00	62728.00	109555.00	107991.00	52705.00
Inodxyl glucuronide	1.00	36293.00	1.00	57198.00	11380.00	9084.00	1.00	12338.00	10132.00	16552.00	10778.00	13142.00	1.00	11457.00	1.00	6904.00	7711.00	11468.00	1.00	7132.00	13650.00	10966.00	38631.00	20237.00	6872.00
C14 H13 N6 O2	29162.00	241399.00	36362.00	39615.00	63348.00	52844.00	49256.00	60708.00	11309.00	18701.00	121694.00	93797.00	18453.00	100018.00	42223.00	22645.00	53629.00	90693.00	40371.00	33015.00	63218.00	56075.00	128649.00	177772.00	67299.00
C16 H5 N2 O3	1.00	41133.00	1.00	30664.00	14626.00	1.00	9184.00	10829.00	12207.00	21621.00	8460.00	22809.00	6900.00	27381.00	7270.00	10276.00	15992.00	17914.00	1.00	15971.00	11630.00	19974.00	36202.00	44360.00	18851.00
1-methylhistidine	16951.00	68170.00	22777.00	55956.00	37665.00	25892.00	12696.00	9915.00	35252.00	30669.00	39685.00	30396.00	8649.00	46205.00	21977.00	23223.00	30119.00	33556.00	7896.00	28560.00	7387.00	31620.00	35603.00	49983.00	12551.00
C23 H29 N O9 Esi- 6.421002	35808.00	417398.00	34648.00	368522.00	12533.00	6436.00	8515.00	59961.00	10533.00	9371.00	75735.00	75697.00	18677.00	66548.00	16931.00	19871.00	42870.00	36204.00	17061.00	24583.00	7341.00	5808.00	205102.00	78179.00	15899.00
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide Esi- 8.4140005	1.00	36237.00	1.00	34251.00	14344.00	1.00	1.00	8611.00	8363.00	9811.00	9182.00	9229.00	1.00	10299.00	1.00	1.00	7662.00	14924.00	1.00	8846.00	1.00	15084.00	12754.00	49282.00	9655.00
C13 H6 N O15 S	1.00	1.00	1.00	11808.00	1.00	7032.00	1.00	7183.00	1.00	9511.00	1.00	9946.00	1.00	1.00	1.00	6465.00	1.00	9281.00	1.00	7209.00	1.00	8671.00	1.00	11135.00	1.00
Stizolobinate	8422.00	41618.00	9976.00	43614.00	17168.00	12008.00	10136.00	16783.00	12359.00	21425.00	10017.00	29440.00	1.00	39584.00	1.00	25049.00	8483.00	34833.00	1.00	33753.00	14902.00	45421.00	27884.00	65767.00	34471.00
1-Phenyl-5-mercaptotetrazole	1.00	34824.00	1.00	47518.00	25563.00	1.00	1.00	1.00	10840.00	8794.00	9476.00	10735.00	8884.00	14400.00	10983.00	1.00	13026.00	13809.00	1.00	9014.00	8210.00	14551.00	26462.00	38862.00	1.00
C3 H4 O2 Esi- 0.91600025	193587.00	495072.00	223534.00	364122.00	349634.00	187596.00	223763.00	214673.00	278060.00	249798.00	242913.00	297127.00	166377.00	364125.00	137244.00	190604.00	228351.00	198766.00	97889.00	272414.00	137205.00	285958.00	242913.00	455836.00	238650.00
C27 H42 O8	1.00	33528.00	1.00	52008.00	11895.00	1.00	1.00	8434.00	6708.00	11128.00	7082.00	11565.00	1.00	10776.00	1.00	1.00	1.00	7688.00	1.00	1.00	1.00	1.00	16292.00	22446.00	1.00
C16 H2 O2	23360.00	50154.00	22719.00	67586.00	51308.00	18380.00	28002.00	26438.00	28875.00	38490.00	24982.00	38930.00	22656.00	40626.00	20346.00	23805.00	23965.00	31907.00	1.00	30309.00	20965.00	41305.00	39206.00	69547.00	26206.00
Rhexifoline	17028.00	27480.00	17940.00	14702.00	56892.00	1.00	37979.00	1.00	26309.00	9706.00	9810.00	11214.00	19563.00	14275.00	15269.00	1.00	13453.00	6902.00	1.00	1.00	1.00	10595.00	18495.00	28975.00	9174.00
Deoxycytidine	21472.00	33159.00	21685.00	49244.00	36130.00	28667.00	1.00	45599.00	1.00	62829.00	1.00	21927.00	26557.00	32995.00	16197.00	20561.00	25861.00	23575.00	1.00	1.00	62019.00	21013.00	31133.00	24498.00	1.00
C6 H8 N3 O4 Esi- 3.559999	7816.00	19297.00	33107.00	47836.00	10144.00	9752.00	10039.00	13273.00	11278.00	21305.00	36396.00	18192.00	7911.00	19221.00	8240.00	9422.00	16427.00	12779.00	10242.00	11238.00	11300.00	18228.00	21461.00	31407.00	12273.00
C23 H22 N6 O2	7233.00	30279.00	6646.00	41757.00	16017.00	1.00	9164.00	8738.00	1.00	8921.00	10639.00	1.00	1.00	14982.00	8058.00	13095.00	1.00	14727.00	1.00	11921.00	1.00	16953.00	15878.00	18312.00	16027.00
L-Asp(4-L-Arg)	1.00	38195.00	1.00	13165.00	7041.00	1.00	10054.00	8594.00	17221.00	12227.00	14392.00	15319.00	1.00	23370.00	10617.00	8852.00	14351.00	10899.00	8967.00	13645.00	7520.00	17004.00	19209.00	40852.00	13741.00
C9 H10 N7 O	1.00	62453.00	1.00	42699.00	12689.00	13103.00	9398.00	16371.00	15898.00	25890.00	17653.00	15815.00	1.00	19076.00	8555.00	13993.00	21957.00	25675.00	1.00	14951.00	14688.00	35000.00	38174.00	40161.00	12372.00
C17 H20 O11	22970.00	17899.00	11174.00	9776.00	15977.00	1.00	6929.00	9399.00	14932.00	13194.00	1.00	13759.00	9177.00	15594.00	6907.00	1.00	1.00	10054.00	15932.00	9962.00	21832.00	16184.00	38935.00	34447.00	11653.00
5-Hydroxyindoleacetic acid	8729.00	45492.00	15782.00	26498.00	40144.00	1.00	16653.00	1.00	18861.00	8242.00	20806.00	6933.00	9220.00	8602.00	10055.00	1.00	15575.00	1.00	1.00	1.00	10499.00	1.00	29518.00	15526.00	1.00
C14 H9 N5 O3	1.00	91502.00	1.00	44162.00	1.00	1.00	8719.00	1.00	11222.00	1.00	23286.00	14104.00	1.00	24013.00	1.00	1.00	1.00	1.00	1.00	15781.00	1.00	20787.00	57262.00	41438.00	16251.00
4-Sulfobenzoate Esi- 4.7200007	11178.00	54319.00	11088.00	48148.00	16270.00	1.00	18739.00	17075.00	16293.00	19184.00	1.00	54062.00	1.00	36239.00	1.00	18215.00	1.00	33539.00	1.00	18099.00	34518.00	27149.00	65820.00	101423.00	19513.00
C18 H22 N7 O4 Esi- 5.096	1.00	28366.00	1.00	48588.00	16193.00	1.00	9832.00	26968.00	12352.00	12149.00	23105.00	19587.00	1.00	36530.00	1.00	1.00	1.00	1.00	16795.00	24294.00	40217.00	14083.00	74732.00	63738.00	1.00
D-Alanyl-D-serine	6456.00	46426.00	8021.00	28201.00	15971.00	8132.00	14140.00	11358.00	22876.00	14134.00	17550.00	15148.00	1.00	15746.00	8789.00	8481.00	16908.00	13265.00	6962.00	13577.00	15704.00	15774.00	37008.00	24761.00	13406.00
Acetyl-maltose	1.00	42095.00	1.00	23145.00	1.00	6110.00	1.00	10918.00	7418.00	15921.00	8446.00	17021.00	8109.00	19661.00	1.00	9690.00	7358.00	16087.00	1.00	15626.00	13485.00	17957.00	32263.00	38604.00	14998.00
3-Methyloxindole	8270.00	36659.00	1.00	25288.00	9631.00	1.00	7359.00	6601.00	9738.00	11478.00	11839.00	13474.00	1.00	13123.00	1.00	1.00	7377.00	10980.00	1.00	8605.00	7865.00	13488.00	28067.00	28861.00	10547.00
C6 H10 N5 O2	20581.00	21721.00	11804.00	14204.00	12275.00	11778.00	1.00	10160.00	10890.00	15592.00	1.00	8267.00	7583.00	1.00	9645.00	11940.00	34072.00	15615.00	20190.00	11629.00	50378.00	8476.00	29588.00	1.00	8131.00
11-Oxo-androsterone glucuronide Esi- 6.006	1.00	50436.00	1.00	54049.00	15541.00	1.00	1.00	9794.00	1.00	9498.00	11085.00	8548.00	1.00	14546.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	24508.00	36009.00	1.00
C25 H30 N10 O3	1.00	25380.00	1.00	45562.00	14440.00	7261.00	7694.00	11129.00	8328.00	10726.00	8044.00	10125.00	1.00	11124.00	1.00	1.00	6930.00	9080.00	1.00	1.00	1.00	10597.00	12370.00	19520.00	1.00
C11 H17 N4 O10	1.00	35899.00	1.00	44513.00	13833.00	1.00	1.00	1.00	9366.00	8825.00	9058.00	9325.00	1.00	9101.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	25001.00	10418.00	1.00
C4 H4 O2 S	25407.00	18140.00	20024.00	17665.00	41886.00	26247.00	20727.00	14362.00	27980.00	10581.00	29871.00	9731.00	19534.00	11317.00	21810.00	12715.00	13666.00	17911.00	11749.00	11927.00	17292.00	9551.00	21504.00	1.00	8528.00
C26 H40 O10	1.00	39133.00	1.00	42742.00	10517.00	1.00	8149.00	1.00	9291.00	10716.00	9233.00	17000.00	1.00	23349.00	1.00	13027.00	1.00	12509.00	1.00	10862.00	7873.00	19354.00	32030.00	42282.00	15956.00
2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate	8644.00	38037.00	12162.00	38299.00	34605.00	1.00	20283.00	8650.00	16277.00	11112.00	12868.00	11430.00	7915.00	1.00	8884.00	1.00	17654.00	1.00	7511.00	1.00	14900.00	12948.00	42962.00	18327.00	10032.00
2-Dehydro-3-deoxy-D-fuconate Esi- 2.1749997	30188.00	115487.00	23520.00	254469.00	32369.00	25479.00	36224.00	34407.00	37436.00	41431.00	52187.00	26921.00	26883.00	52230.00	71781.00	1.00	1.00	34724.00	17276.00	1.00	31959.00	44802.00	73072.00	92343.00	1.00
C10 H2 N3 O S	18323.00	153974.00	15975.00	114705.00	35027.00	14126.00	46504.00	15451.00	26623.00	17455.00	39715.00	19108.00	20666.00	8417.00	14345.00	14250.00	12874.00	18864.00	1.00	9634.00	27712.00	18429.00	158878.00	30202.00	14633.00
C24 H46 N7 O	39771.00	30028.00	34811.00	21433.00	21921.00	33142.00	32371.00	37808.00	30987.00	28225.00	30012.00	69715.00	33651.00	27335.00	33743.00	24125.00	24230.00	22178.00	25963.00	22231.00	21412.00	32759.00	34628.00	23811.00	25874.00
C15 H2 O16 S	25179.00	1.00	14676.00	15782.00	17373.00	38346.00	18206.00	29745.00	19970.00	23097.00	8530.00	16773.00	45155.00	12095.00	32036.00	24842.00	25401.00	27299.00	21055.00	18131.00	23568.00	16879.00	1.00	8878.00	15678.00
2,4-Dihydroxypteridine	24268.00	754217.00	29629.00	365713.00	43352.00	47953.00	171836.00	38392.00	128777.00	42756.00	153457.00	32751.00	33962.00	201371.00	34207.00	24261.00	42186.00	31800.00	37207.00	190675.00	182455.00	25228.00	663549.00	149456.00	22423.00
Prolylhydroxyproline	1.00	99927.00	1.00	60744.00	50568.00	1.00	16646.00	17276.00	42734.00	24315.00	27526.00	25785.00	1.00	26348.00	25292.00	1.00	24936.00	21722.00	1.00	18053.00	13994.00	23217.00	69114.00	56610.00	17398.00
Picrasin F Esi- 5.2449994	1.00	36952.00	8294.00	43356.00	21488.00	1.00	13337.00	14741.00	16209.00	21720.00	18833.00	21437.00	8976.00	18852.00	1.00	9101.00	16072.00	21051.00	1.00	16120.00	10052.00	26718.00	21798.00	44216.00	13077.00
Methdilazine Esi- 5.1839986	1.00	24768.00	1.00	9978.00	1.00	1.00	1.00	9601.00	1.00	18345.00	1.00	16488.00	1.00	18899.00	7161.00	7550.00	11233.00	10936.00	1.00	13455.00	1.00	16307.00	12620.00	38870.00	10467.00
C11 H16 N3 O5	1.00	42182.00	1.00	27242.00	11863.00	1.00	16572.00	1.00	24963.00	10758.00	12042.00	14201.00	8438.00	16922.00	12145.00	1.00	15957.00	10707.00	1.00	9291.00	9991.00	12855.00	33068.00	29675.00	9582.00
Succinic anhydride Esi- 0.9680001	54287.00	125462.00	75910.00	92892.00	94161.00	62579.00	406886.00	89832.00	78997.00	124866.00	454986.00	149301.00	90448.00	144085.00	102179.00	95890.00	79110.00	108301.00	60507.00	128887.00	953275.00	70232.00	28914.00	138754.00	110268.00
C8 H15 N O4 S	1.00	31517.00	12053.00	14536.00	48620.00	1.00	43669.00	1.00	41000.00	1.00	12652.00	1.00	1.00	1.00	1.00	1.00	19910.00	1.00	13610.00	1.00	28042.00	1.00	35747.00	1.00	1.00
C10 H12 O4 S	1.00	17487.00	1.00	15698.00	39555.00	1.00	29685.00	1.00	38836.00	7293.00	20474.00	1.00	1.00	1.00	1.00	1.00	16256.00	1.00	1.00	1.00	11196.00	1.00	25710.00	11275.00	1.00
Traumatic Acid	1.00	44756.00	1.00	31415.00	11080.00	1.00	1.00	14244.00	11169.00	14704.00	7815.00	14828.00	1.00	15466.00	1.00	1.00	20542.00	9278.00	1.00	1.00	11800.00	9386.00	40817.00	24212.00	10038.00
Prolylhydroxyproline Esi- 3.9560008	1.00	99927.00	1.00	60744.00	50568.00	1.00	15993.00	17276.00	42734.00	24315.00	27526.00	25785.00	1.00	26348.00	25292.00	1.00	14456.00	21803.00	1.00	18053.00	10785.00	23217.00	69114.00	56610.00	17398.00
C39 H77 N	6858.00	20362.00	9761.00	46592.00	12213.00	16173.00	11876.00	24597.00	11592.00	35436.00	7206.00	36661.00	7389.00	26665.00	16242.00	25222.00	14978.00	31278.00	6088.00	29127.00	16721.00	33329.00	27894.00	35498.00	28738.00
C11 H15 N5 O6	42395.00	203888.00	48250.00	243311.00	65303.00	63863.00	51609.00	63411.00	155628.00	38042.00	126189.00	106877.00	47925.00	93920.00	44111.00	53905.00	68961.00	80946.00	79382.00	56092.00	44844.00	33929.00	131350.00	167022.00	89560.00
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene Esi- 0.8409997	73009.00	113363.00	10921.00	544072.00	12132.00	8273.00	15090.00	13804.00	13585.00	22106.00	30507.00	32493.00	8754.00	50121.00	11623.00	23680.00	16580.00	26482.00	10712.00	32687.00	16913.00	42990.00	65505.00	106676.00	49447.00
2-Octenedioic acid Esi- 4.491999	20715.00	49393.00	1.00	21407.00	14301.00	1.00	10199.00	1.00	13610.00	24306.00	25863.00	16258.00	19914.00	32049.00	15719.00	1.00	23597.00	18064.00	13843.00	34911.00	25018.00	12862.00	26380.00	36491.00	25144.00
C7 H7 N5 O2 S	1.00	45762.00	1.00	44671.00	11175.00	1.00	7172.00	7687.00	11970.00	10060.00	14411.00	11167.00	1.00	11449.00	7147.00	1.00	10132.00	8720.00	1.00	11007.00	6758.00	14511.00	18033.00	31525.00	8737.00
Diallyl disulfide	17361.00	2331720.00	12905.00	26892.00	42988.00	26164.00	141968.00	11119.00	130925.00	24602.00	174378.00	38939.00	7833.00	62178.00	10323.00	8733.00	22554.00	19896.00	14377.00	45203.00	21912.00	46296.00	26754.00	141300.00	38521.00
Benzene Esi- 4.833001	7415.00	55469.00	7225.00	64204.00	15552.00	1.00	9674.00	8267.00	15695.00	12406.00	16963.00	12874.00	8970.00	15401.00	9556.00	1.00	10430.00	9464.00	1.00	9545.00	8393.00	13544.00	27771.00	34567.00	9943.00
C12 H14 O7 S Esi- 6.353	1.00	1.00	1.00	11462.00	1.00	1.00	1.00	8779.00	1.00	13916.00	1.00	17351.00	1.00	16763.00	1.00	1.00	13829.00	11101.00	1.00	10051.00	1.00	12335.00	1.00	37840.00	10061.00
Hydantoin-5-propionic acid	1.00	56272.00	1.00	55506.00	15817.00	1.00	11677.00	11598.00	20991.00	13880.00	10422.00	16457.00	8340.00	13005.00	13821.00	1.00	17368.00	9272.00	1.00	10132.00	10339.00	12119.00	26485.00	29892.00	10085.00
Tricrocin	1.00	39549.00	1.00	41360.00	10254.00	1.00	1.00	1.00	8241.00	9588.00	11218.00	9650.00	1.00	10597.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	8974.00	17095.00	17851.00	1.00
C13 H21 N5 O6	1.00	30863.00	1.00	87817.00	23176.00	1.00	9019.00	10831.00	22142.00	21126.00	25093.00	20768.00	1.00	32282.00	1.00	1.00	12128.00	13471.00	1.00	13333.00	1.00	23910.00	30328.00	72515.00	14250.00
3,4-Dihydroxystyrene Esi- 4.242999	1.00	40743.00	1.00	54441.00	1.00	10430.00	1.00	14781.00	7973.00	14925.00	10140.00	16076.00	8885.00	13515.00	9353.00	1.00	10092.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
4'-O-beta-D-Glucosyl-cis-p-coumarate Esi- 5.5729985	1.00	81079.00	1.00	46450.00	11270.00	1.00	1.00	7793.00	8680.00	14307.00	1.00	16350.00	21538.00	18442.00	17839.00	1.00	15677.00	10832.00	1.00	10663.00	1.00	13386.00	59640.00	39324.00	12837.00
C8 H18 N2 O2	8586.00	43206.00	10286.00	38366.00	23590.00	8208.00	17194.00	10257.00	21875.00	15401.00	32682.00	16519.00	9712.00	23931.00	8912.00	1.00	11675.00	11463.00	1.00	12119.00	9386.00	13017.00	26088.00	32164.00	11670.00
C6 H8 N3 O4 Esi- 3.1559992	42820.00	38060.00	39432.00	42076.00	80319.00	12979.00	32812.00	15000.00	42830.00	23594.00	27033.00	16482.00	26913.00	1.00	19034.00	1.00	17377.00	1.00	1.00	1.00	12326.00	1.00	23852.00	1.00	1.00
C10 H14 O5	1.00	93162.00	1.00	17352.00	1.00	17822.00	1.00	35693.00	23177.00	60628.00	1.00	75700.00	23126.00	89593.00	27490.00	30896.00	37659.00	45241.00	1.00	46413.00	1.00	62545.00	37594.00	169582.00	56223.00
3,4-Dihydroxymandelonitrile Esi- 3.3079991	1.00	42808.00	1.00	29934.00	14625.00	1.00	1.00	8326.00	1.00	12594.00	1.00	15091.00	7179.00	16835.00	20114.00	8685.00	14269.00	9542.00	1.00	7839.00	8135.00	11148.00	13836.00	26810.00	10223.00
C9 H9 N O5 S Esi- 4.5540004	1.00	41438.00	1.00	13830.00	14918.00	1.00	1.00	1.00	1.00	7324.00	1.00	9389.00	1.00	22047.00	1.00	7943.00	31152.00	12270.00	11379.00	1.00	32526.00	17020.00	42136.00	22519.00	9502.00
2-Pyridyl hydroxymethane sulfonic acid Esi- 1.7420003 :66	53914.00	318628.00	47751.00	79638.00	102444.00	54775.00	71326.00	72938.00	72867.00	122133.00	1.00	117453.00	57840.00	127267.00	58381.00	51103.00	77643.00	84099.00	1.00	97250.00	1.00	129382.00	219732.00	268264.00	89259.00
C12 H10 N8 O2	15353.00	72323.00	21303.00	52187.00	19385.00	18198.00	9578.00	9620.00	18863.00	19049.00	17513.00	19986.00	15256.00	25665.00	15360.00	6860.00	9281.00	12104.00	8176.00	13748.00	17641.00	19918.00	25967.00	51676.00	11451.00
C15 H20 N7 O4	1.00	41548.00	1.00	30447.00	16636.00	1.00	29538.00	1.00	35407.00	25691.00	24022.00	42134.00	75509.00	15008.00	142730.00	1.00	61017.00	47269.00	13917.00	13195.00	12709.00	12287.00	22602.00	38066.00	47227.00
C8 H7 N O5 S Esi- 3.660001	1.00	71171.00	1.00	52514.00	1.00	1.00	1.00	1.00	10505.00	11461.00	11800.00	16120.00	1.00	18642.00	1.00	1.00	1.00	11319.00	1.00	9760.00	8600.00	15694.00	37775.00	33213.00	11965.00
Phoenicoxanthin/ Adonirubin/ 3-Hydroxycanthaxanthin	50060.00	33784.00	244406.00	48306.00	243217.00	83242.00	7850.00	50209.00	32610.00	5045.00	34630.00	33592.00	10404.00	33086.00	55214.00	55271.00	1.00	226988.00	228182.00	55755.00	45885.00	5994.00	29591.00	85651.00	53188.00
C7 H9 N4 O2 Esi- 4.8459983	59335.00	55468.00	70626.00	31623.00	200351.00	17489.00	131987.00	20502.00	87161.00	24363.00	42841.00	29961.00	66681.00	30440.00	54190.00	20832.00	52226.00	22801.00	23387.00	23070.00	36360.00	25225.00	76290.00	44339.00	25517.00
C5 H16 N6 O5	1.00	29134.00	1.00	48028.00	14775.00	9334.00	1.00	15888.00	6425.00	16956.00	9233.00	23724.00	7923.00	19612.00	10589.00	10158.00	12163.00	16256.00	6782.00	15565.00	10968.00	23055.00	10842.00	45022.00	18029.00
C8 H11 N O7	1.00	29874.00	1.00	41623.00	20974.00	1.00	13170.00	15734.00	14296.00	21735.00	22051.00	20798.00	1.00	22073.00	1.00	12103.00	14691.00	15619.00	1.00	18438.00	11133.00	22785.00	20635.00	29728.00	16587.00
C9 H10 O5 S Esi- 5.2379994	25277.00	93670.00	29736.00	77152.00	69533.00	1.00	34994.00	1.00	30558.00	1.00	25473.00	30631.00	13772.00	1.00	28800.00	1.00	36325.00	1.00	13746.00	1.00	30901.00	1.00	77460.00	1.00	1.00
6-Hydroxyindolelactate Esi- 4.761001	1.00	26576.00	1.00	39712.00	12362.00	7581.00	12108.00	9146.00	9895.00	15169.00	8358.00	18331.00	1.00	18646.00	1.00	10290.00	6947.00	9273.00	1.00	8362.00	7185.00	13960.00	19335.00	31553.00	12217.00
C15 H18 N7 S2	1.00	31324.00	6301.00	24300.00	11266.00	1.00	9114.00	8021.00	9945.00	9043.00	12114.00	9277.00	1.00	9442.00	1.00	1.00	6898.00	8110.00	1.00	6610.00	7355.00	9752.00	18881.00	17371.00	7432.00
C15 H7 N2 O2	1.00	30280.00	1.00	33556.00	13799.00	1.00	35169.00	1.00	55931.00	8962.00	11852.00	9865.00	8893.00	8294.00	7503.00	1.00	11025.00	12731.00	1.00	1.00	9301.00	9819.00	16988.00	16091.00	11508.00
C8 H4 N3 O3	18607.00	15557.00	13962.00	17044.00	17937.00	12850.00	1.00	11559.00	1.00	23628.00	1.00	1.00	41014.00	13694.00	18154.00	26401.00	15118.00	12982.00	1.00	16495.00	1.00	13604.00	14367.00	14446.00	13373.00
C8 H14 N3 O8	9007.00	50697.00	13273.00	41600.00	31540.00	8784.00	20530.00	19735.00	20341.00	15233.00	22741.00	29609.00	7605.00	30923.00	8551.00	10114.00	13525.00	12304.00	9040.00	14784.00	20526.00	18011.00	76733.00	56192.00	13228.00
C13 H20 N5 O3	1.00	41627.00	1.00	39502.00	9935.00	1.00	10999.00	7775.00	11472.00	12993.00	13096.00	15131.00	1.00	12733.00	1.00	1.00	7704.00	9797.00	1.00	11459.00	1.00	20646.00	19227.00	26328.00	11106.00
C10 H19 N O4 S Esi- 4.2610006	1.00	35766.00	1.00	28024.00	10156.00	1.00	1.00	1.00	8895.00	7879.00	10604.00	9805.00	1.00	9522.00	1.00	1.00	1.00	6472.00	1.00	1.00	7493.00	8943.00	20297.00	21123.00	1.00
Picrasin F Esi- 5.4390006	1.00	21949.00	1.00	38784.00	17139.00	1.00	1.00	19523.00	1.00	23586.00	9951.00	10215.00	1.00	16558.00	1.00	12435.00	17778.00	18657.00	1.00	11395.00	1.00	19576.00	9546.00	25951.00	14649.00
2-Methylerythritol	68575.00	86631.00	55015.00	139955.00	115127.00	1.00	152534.00	1.00	105227.00	1.00	51068.00	1.00	18534.00	1.00	96281.00	1.00	1.00	80541.00	151166.00	1.00	220393.00	1.00	165266.00	110574.00	1.00
C13 H20 O8	12678.00	10212.00	10463.00	7886.00	59395.00	1.00	40368.00	1.00	28787.00	1.00	25824.00	1.00	12272.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	8354.00	1.00	1.00
C8 H12 N O10	1.00	13228.00	1.00	27461.00	9196.00	10235.00	1.00	13241.00	17565.00	15018.00	6068.00	15817.00	12385.00	19529.00	1.00	10302.00	12900.00	15268.00	1.00	13699.00	11569.00	17080.00	10868.00	10835.00	12990.00
C46 H48 N3	21527.00	17430.00	16968.00	17689.00	18191.00	19560.00	18908.00	15936.00	19847.00	17505.00	17991.00	18814.00	18831.00	18433.00	18873.00	19638.00	19288.00	20395.00	16769.00	17542.00	22801.00	18709.00	18126.00	22203.00	18534.00
C7 H4 N3 O8	33241.00	26642.00	35361.00	48646.00	45260.00	37954.00	51183.00	36071.00	29684.00	34660.00	29317.00	39502.00	36165.00	35533.00	39098.00	33601.00	36050.00	37296.00	20386.00	33133.00	34753.00	34935.00	17406.00	33247.00	35918.00
C23 H12 N2 O3	1.00	28426.00	1.00	36832.00	9313.00	1.00	1.00	7429.00	7624.00	8699.00	8961.00	9521.00	1.00	11066.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9592.00	16320.00	17905.00	1.00
2-hydroxy-decanedioic acid Esi- 4.8300014	1.00	35156.00	1.00	25860.00	37405.00	1.00	32227.00	1.00	20873.00	1.00	15843.00	1.00	7341.00	7646.00	9236.00	1.00	9628.00	1.00	1.00	1.00	8067.00	1.00	27893.00	12390.00	1.00
C7 H8 O6 S Esi- 3.3440013 :68	17888.00	76332.00	13917.00	47047.00	40517.00	1.00	25396.00	7318.00	22299.00	14838.00	30286.00	25829.00	10027.00	39056.00	13281.00	20396.00	24647.00	19421.00	22315.00	13584.00	45348.00	28861.00	68086.00	94274.00	26273.00
trans-trans-muconic acid Esi- 3.1500008	39310.00	87778.00	31936.00	53636.00	63133.00	1.00	17040.00	24087.00	56523.00	28377.00	26502.00	28689.00	13550.00	39486.00	18894.00	1.00	33639.00	21582.00	1.00	20744.00	25274.00	36523.00	82789.00	74032.00	25335.00
C8 H10 O9	1.00	24374.00	1.00	33812.00	9543.00	1.00	1.00	8056.00	7170.00	9036.00	7811.00	9810.00	1.00	9638.00	1.00	1.00	6173.00	6664.00	1.00	1.00	6507.00	8618.00	11837.00	17256.00	1.00
Leucomycin A6	1.00	1.00	1.00	41365.00	8004.00	16568.00	1.00	25869.00	1.00	29057.00	1.00	28931.00	5906.00	20649.00	10599.00	22658.00	13685.00	28817.00	1.00	23531.00	12574.00	24401.00	18262.00	18566.00	24694.00
C10 H17 N4 O11	9209.00	30195.00	12185.00	46401.00	21645.00	8069.00	9123.00	13979.00	22639.00	16317.00	12046.00	22299.00	1.00	9340.00	1.00	6945.00	10612.00	11205.00	1.00	9851.00	21714.00	8726.00	48678.00	32670.00	1.00
Nummularine F	1.00	16264.00	1.00	37183.00	8188.00	1.00	1.00	8929.00	1.00	8962.00	1.00	7867.00	1.00	10477.00	1.00	9865.00	7095.00	12846.00	1.00	9949.00	1.00	15702.00	8354.00	18196.00	12244.00
Anisotine	18546.00	17610.00	15470.00	14237.00	11794.00	11492.00	9975.00	9199.00	8887.00	7847.00	8054.00	7541.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
C9 H6 N2 O S	1.00	31898.00	1.00	39599.00	1.00	1.00	17120.00	1.00	21302.00	6773.00	32114.00	8851.00	7150.00	13712.00	1.00	1.00	6428.00	1.00	7195.00	1.00	10415.00	6434.00	45953.00	13512.00	7524.00
C24 H12 N O4 Esi- 6.3040004 :71	98603.00	530514.00	76624.00	869957.00	115285.00	58932.00	76498.00	74783.00	115806.00	81793.00	105072.00	92362.00	79929.00	81476.00	94935.00	49724.00	93997.00	50755.00	30530.00	31694.00	127718.00	43671.00	422095.00	83364.00	60793.00
Threonate Esi- 0.9020003	3341996.00	17000000.00	4859777.00	11200000.00	10800000.00	1819698.00	21174.00	1829127.00	4290838.00	3610818.00	6580203.00	2882645.00	2431394.00	5095568.00	1955756.00	1534007.00	2846690.00	2144790.00	19597.00	7808.00	1785985.00	19394.00	7912421.00	8567827.00	1922275.00
?-D-Galacturonic acid	1.00	27133.00	1.00	31014.00	10502.00	1.00	9966.00	1.00	12365.00	7975.00	11491.00	7686.00	1.00	9663.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9273.00	16747.00	17594.00	1.00
C36 H62 N13 O3	24300.00	22437.00	26511.00	23068.00	22093.00	27170.00	22009.00	25754.00	24286.00	25168.00	23950.00	26350.00	28362.00	29773.00	28406.00	30606.00	26043.00	30394.00	29977.00	31162.00	28225.00	31115.00	26517.00	36090.00	32310.00
C13 H10 N3 O10	1.00	32797.00	1.00	22544.00	7555.00	1.00	1.00	1.00	9780.00	10015.00	9836.00	10780.00	1.00	9180.00	1.00	1.00	1.00	8054.00	1.00	7889.00	11893.00	11566.00	12796.00	23567.00	1.00
7-Deoxyloganate Esi- 4.5140004	1.00	51059.00	1.00	27942.00	1.00	1.00	14611.00	34014.00	28668.00	42001.00	20719.00	45041.00	30643.00	50230.00	15876.00	23980.00	1.00	33369.00	1.00	28660.00	25523.00	41729.00	77488.00	96740.00	29434.00
C8 H14 N3 O4	1.00	32293.00	1.00	29166.00	7121.00	1.00	1.00	7085.00	10119.00	9143.00	12618.00	9012.00	1.00	10449.00	12360.00	1.00	16158.00	7612.00	1.00	7684.00	7655.00	11508.00	15688.00	21475.00	6755.00
alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate	1.00	31266.00	1.00	30516.00	1.00	1.00	1.00	1.00	1.00	8762.00	1.00	12335.00	1.00	19235.00	1.00	7922.00	1.00	13830.00	1.00	10441.00	1.00	16607.00	10016.00	36671.00	12311.00
C6 H4 O9	1.00	38027.00	1.00	28389.00	13773.00	1.00	8877.00	7131.00	11048.00	10554.00	8040.00	10385.00	6547.00	12477.00	10625.00	1.00	16380.00	8845.00	1.00	1.00	11574.00	9636.00	27337.00	19063.00	8064.00
Gallic acid	1.00	46328.00	1.00	36579.00	1.00	1.00	13229.00	1.00	18942.00	10472.00	17774.00	15254.00	1.00	16204.00	1.00	1.00	1.00	1.00	1.00	12212.00	1.00	15352.00	20158.00	27234.00	13208.00
C12 H12 N O5	1.00	28308.00	1.00	36531.00	13840.00	1.00	1.00	7160.00	9031.00	8809.00	9901.00	9011.00	1.00	11575.00	1.00	1.00	7553.00	8407.00	1.00	7780.00	1.00	10567.00	16042.00	24181.00	7870.00
C12 H9 N7 O6 Esi- 3.643	1.00	97099.00	1.00	34184.00	1.00	1.00	1.00	1.00	8668.00	9069.00	24061.00	13544.00	1.00	13740.00	1.00	1.00	1.00	8361.00	1.00	8798.00	8440.00	24620.00	57616.00	30083.00	20523.00
C16 H24 N7 O4	1.00	51334.00	1.00	35404.00	1.00	7901.00	1.00	14023.00	1.00	23024.00	1.00	28697.00	13013.00	40718.00	1.00	19670.00	1.00	31608.00	1.00	30725.00	20423.00	44505.00	50815.00	102368.00	33066.00
C6 H7 N5 S Esi- 1.2480001	7953.00	40174.00	10366.00	40135.00	17141.00	12549.00	10998.00	13947.00	12357.00	14594.00	13409.00	11463.00	10472.00	11861.00	10886.00	9701.00	12938.00	11626.00	8137.00	10641.00	11904.00	13918.00	21419.00	20846.00	11317.00
Glutaral (Glutaraldehyde) Esi- 3.6350002	1.00	34968.00	1.00	44523.00	10432.00	1.00	9340.00	12381.00	12509.00	11802.00	15816.00	14996.00	1.00	10625.00	1.00	1.00	8265.00	12393.00	1.00	11301.00	7849.00	19062.00	20679.00	29797.00	12086.00
Deaminohydroxyblasticidin S	1.00	16889.00	1.00	32164.00	8323.00	1.00	1.00	10394.00	1.00	8970.00	1.00	1.00	1.00	13937.00	7054.00	14035.00	1.00	11886.00	1.00	12559.00	1.00	12470.00	1.00	9132.00	15718.00
C9 H3 N4 O5 S	31782.00	32709.00	29811.00	28076.00	38870.00	10208.00	33540.00	12374.00	31934.00	12725.00	30844.00	17798.00	28497.00	21200.00	25762.00	17322.00	19314.00	16168.00	9323.00	11927.00	17360.00	16247.00	29205.00	22920.00	15651.00
C35 H34 N4	15021.00	93879.00	14545.00	141687.00	36828.00	15972.00	23926.00	26227.00	32043.00	31663.00	34542.00	34349.00	12116.00	37567.00	13246.00	16095.00	20732.00	24017.00	7580.00	23172.00	16854.00	38693.00	50107.00	81955.00	28982.00
C14 H15 N7 O13	1.00	28675.00	1.00	13986.00	1.00	1.00	1.00	1.00	1.00	1.00	11205.00	1.00	6041.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	32931.00	1.00	1.00
2-Pyridyl hydroxymethane sulfonic acid Esi- 1.5340003	47038.00	267233.00	166947.00	128255.00	335492.00	79888.00	157575.00	112361.00	83901.00	144137.00	37903.00	127205.00	125464.00	148014.00	93532.00	79254.00	127345.00	111182.00	49687.00	123212.00	62605.00	139364.00	213448.00	239091.00	113967.00
Fructoselysine	1.00	49158.00	1.00	12496.00	1.00	1.00	9970.00	1.00	24480.00	13825.00	19464.00	15895.00	1.00	18943.00	12064.00	1.00	12177.00	1.00	8790.00	9515.00	1.00	14943.00	24306.00	30567.00	13422.00
7-Hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one	1.00	34942.00	1.00	24990.00	1.00	1.00	1.00	1.00	11521.00	1.00	20071.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11954.00	13440.00	1.00
N?-Acetyl-L-lysine	9018.00	81515.00	14149.00	63905.00	38550.00	11659.00	21796.00	21966.00	34958.00	33153.00	31636.00	38616.00	12470.00	39661.00	17081.00	13981.00	25229.00	24445.00	8966.00	23893.00	16728.00	32768.00	47284.00	64936.00	20320.00
n-Propyl gallate	1.00	36979.00	1.00	36040.00	7823.00	1.00	1.00	8174.00	15119.00	10366.00	16301.00	9433.00	1.00	10211.00	1.00	1.00	1.00	7401.00	1.00	7517.00	8082.00	12884.00	21505.00	26699.00	8013.00
C13 H16 N O8	11444.00	39033.00	15119.00	31152.00	33544.00	1.00	21843.00	7642.00	26716.00	11421.00	22812.00	12667.00	9499.00	13515.00	10802.00	1.00	12911.00	8566.00	1.00	1.00	10552.00	9711.00	25594.00	20213.00	7267.00
L-gamma-glutamyl-L-isoleucine	1.00	35998.00	1.00	31315.00	11596.00	1.00	11082.00	7793.00	11990.00	10602.00	11067.00	12535.00	1.00	13190.00	7127.00	1.00	12463.00	8239.00	1.00	7814.00	8410.00	10188.00	22998.00	26263.00	9119.00
Reduced riboflavin Esi- 3.5520012	1.00	50387.00	1.00	16620.00	1.00	10412.00	1.00	27468.00	1.00	42838.00	1.00	44181.00	27323.00	50363.00	19837.00	19754.00	11786.00	33937.00	1.00	32538.00	18705.00	47394.00	71584.00	107260.00	33383.00
TCA-ethadyl	17263.00	61599.00	19345.00	26306.00	39000.00	21871.00	31403.00	28454.00	34991.00	30790.00	27557.00	29153.00	13997.00	22625.00	22546.00	23894.00	20433.00	28168.00	17388.00	25916.00	21871.00	30725.00	30718.00	36573.00	21445.00
C4 H6 O7 S	1.00	10617.00	1.00	12595.00	10586.00	1.00	7478.00	6612.00	10336.00	7129.00	7730.00	11408.00	1.00	8709.00	1.00	1.00	1.00	1.00	1.00	1.00	7199.00	6358.00	1.00	14924.00	9684.00
C5 H7 N5 S	1.00	26799.00	1.00	17729.00	1.00	1.00	13413.00	8038.00	23087.00	15437.00	22453.00	20102.00	1.00	26721.00	1.00	9892.00	10785.00	13607.00	1.00	14960.00	1.00	18678.00	18517.00	34826.00	16940.00
2-Oxo-4E-hexenoic acid	21839.00	34746.00	22124.00	31305.00	40076.00	18307.00	21793.00	19284.00	31792.00	21069.00	33567.00	19586.00	30061.00	16972.00	31937.00	13471.00	26176.00	21961.00	12746.00	17156.00	27956.00	20884.00	40275.00	22668.00	15863.00
1,3-Benzenedisulfonamide	82678.00	58267.00	59471.00	55710.00	15925.00	56270.00	34980.00	22065.00	38925.00	22519.00	38587.00	31674.00	85083.00	26947.00	10133.00	55975.00	50661.00	22308.00	13633.00	23536.00	17573.00	32080.00	44598.00	43328.00	23956.00
2,2',4,4'-Tetrachlorobiphenyl	34489.00	7489.00	26459.00	19943.00	37129.00	31280.00	26062.00	25903.00	25553.00	18779.00	11353.00	16137.00	33508.00	13035.00	43803.00	21421.00	32273.00	32831.00	20097.00	16004.00	29995.00	15539.00	9536.00	10242.00	18466.00
C5 H6 N5 O4 Esi- 1.0690001	122639.00	202965.00	99784.00	107207.00	139877.00	73263.00	14681.00	49056.00	27170.00	69560.00	18789.00	181912.00	14007.00	46929.00	64436.00	29698.00	37396.00	50890.00	35206.00	43495.00	19282.00	70759.00	45197.00	129427.00	49330.00
C5 H3 N5 O4	1.00	57343.00	1.00	95654.00	13554.00	1.00	1.00	11192.00	1.00	21545.00	10304.00	20607.00	1.00	16072.00	15990.00	1.00	1.00	1.00	1.00	1.00	1.00	13993.00	18845.00	45941.00	1.00
Ethopropazine	1.00	114806.00	1.00	85640.00	30188.00	1.00	29255.00	1.00	35996.00	1.00	31336.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	14057.00	1.00	53392.00	19193.00	1.00
C9 H14 N4 O2	1.00	28005.00	1.00	36406.00	14220.00	1.00	8362.00	10234.00	15421.00	15724.00	12446.00	15696.00	1.00	16068.00	1.00	8281.00	9682.00	10690.00	1.00	10163.00	7576.00	14041.00	11913.00	26378.00	11424.00
C19 H20 N7 O5	1.00	35996.00	1.00	30181.00	10114.00	1.00	7366.00	1.00	12666.00	1.00	14005.00	9382.00	1.00	11496.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	10143.00	16279.00	24404.00	7840.00
Sesamex Esi- 6.699	1.00	18653.00	1.00	15541.00	1.00	1.00	1.00	1.00	1.00	10868.00	1.00	13374.00	1.00	17086.00	1.00	7456.00	1.00	9517.00	1.00	8307.00	1.00	14945.00	14386.00	34463.00	12903.00
7-hydroxy-octanoic acid	1.00	10679.00	1.00	40264.00	1.00	1.00	1.00	10359.00	1.00	13720.00	1.00	14707.00	1.00	16647.00	1.00	11906.00	1.00	14150.00	1.00	12534.00	1.00	14334.00	1.00	24485.00	12027.00
C13 H10 N4 O7	10700.00	33796.00	10196.00	26317.00	23961.00	1.00	14463.00	1.00	19825.00	1.00	22288.00	1.00	6784.00	6316.00	6370.00	1.00	9789.00	1.00	1.00	1.00	8604.00	1.00	24862.00	9829.00	1.00
C14 H18 O19	1.00	34091.00	1.00	27401.00	8898.00	1.00	7130.00	8131.00	11477.00	12382.00	17213.00	12168.00	1.00	11974.00	1.00	1.00	7874.00	7785.00	1.00	9991.00	6304.00	11549.00	14244.00	18007.00	8299.00
Nebularine	10485.00	96748.00	30490.00	53259.00	22024.00	1.00	27590.00	16671.00	43003.00	19696.00	36695.00	20948.00	11838.00	34147.00	14503.00	1.00	25866.00	14923.00	17118.00	14877.00	29825.00	1.00	37765.00	25318.00	18861.00
C8 H7 N5 O9	44613.00	42794.00	38242.00	40032.00	36265.00	32313.00	28755.00	34246.00	33060.00	29688.00	28977.00	29611.00	24100.00	28490.00	21313.00	23582.00	21037.00	24081.00	22283.00	21335.00	19674.00	23179.00	19717.00	23010.00	19586.00
15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate Esi- 5.488999	33531.00	372430.00	37878.00	36340.00	37424.00	24340.00	54276.00	38079.00	55969.00	17991.00	38656.00	42179.00	12831.00	45658.00	36475.00	28962.00	53435.00	28578.00	9364.00	48436.00	8722.00	40743.00	209955.00	82603.00	43721.00
C32 H40 N3 O2	61784.00	63298.00	60277.00	23781.00	51117.00	48480.00	42701.00	48091.00	24729.00	53208.00	53141.00	47720.00	57599.00	54438.00	55355.00	44675.00	53658.00	53026.00	45007.00	25543.00	47015.00	51838.00	23886.00	51168.00	45840.00
C25 H6 O S	1.00	22404.00	1.00	36956.00	1.00	16218.00	1.00	23316.00	9882.00	36855.00	7802.00	38359.00	1.00	34490.00	11954.00	19936.00	14570.00	25421.00	1.00	27135.00	11547.00	38406.00	15852.00	45406.00	17008.00
C15 H2 O17	10387.00	1.00	1.00	13967.00	6841.00	45514.00	8489.00	43232.00	13097.00	38435.00	1.00	30902.00	30645.00	16619.00	14244.00	34806.00	11755.00	36364.00	11837.00	39035.00	13809.00	30661.00	1.00	13153.00	19135.00
Trimeprazine	1.00	1.00	8908.00	50669.00	32576.00	25430.00	7769.00	34710.00	1.00	13751.00	1.00	8262.00	35082.00	12024.00	9490.00	14683.00	1.00	13970.00	1.00	15132.00	1.00	46452.00	1.00	28223.00	13006.00
d-Dethiobiotin	1.00	24409.00	1.00	37503.00	13309.00	1.00	8443.00	9316.00	7725.00	11030.00	12937.00	10736.00	1.00	11570.00	1.00	8522.00	8692.00	11066.00	1.00	9235.00	1.00	10319.00	24799.00	29954.00	14200.00
Embelin Esi- 9.977998	19912.00	23909.00	35190.00	20677.00	21124.00	25182.00	22202.00	24791.00	22450.00	22347.00	29689.00	24799.00	23637.00	23356.00	22006.00	21940.00	24012.00	27030.00	22603.00	24340.00	25536.00	28231.00	24387.00	31871.00	29838.00
3-hydroxy-tetradecanedioic acid Esi- 6.9629984	1.00	35361.00	1.00	45177.00	1.00	22160.00	22321.00	34658.00	25857.00	42864.00	1.00	61550.00	18599.00	51202.00	26363.00	26122.00	40268.00	43683.00	1.00	45189.00	1.00	37547.00	24751.00	96252.00	45348.00
Sugeonyl acetate	18782.00	22667.00	22637.00	23599.00	23177.00	24957.00	24574.00	24386.00	24166.00	24160.00	26359.00	26329.00	29283.00	28654.00	27525.00	28677.00	29087.00	29421.00	30146.00	27889.00	28749.00	30006.00	31969.00	29620.00	30081.00
3-Hexaprenyl-4,5-Dihydroxybenzoic acid	28175.00	30642.00	27503.00	25212.00	28258.00	26532.00	26758.00	25495.00	26179.00	26583.00	27309.00	28702.00	28057.00	27260.00	27916.00	21129.00	29174.00	28482.00	24974.00	25480.00	27960.00	25431.00	28283.00	26025.00	24848.00
C14 H3 N2 O2 S	1.00	26685.00	1.00	32565.00	8906.00	1.00	1.00	6442.00	8729.00	8907.00	9913.00	11524.00	1.00	13837.00	1.00	1.00	1.00	12295.00	1.00	9475.00	1.00	16151.00	13885.00	30030.00	9291.00
C7 H7 N O5 S Esi- 3.315	1.00	47329.00	1.00	26154.00	1.00	1.00	1.00	1.00	8926.00	12598.00	8402.00	22316.00	1.00	20399.00	1.00	1.00	8197.00	19334.00	1.00	18581.00	7419.00	21684.00	21668.00	41838.00	14039.00
C18 H12 N O	17069.00	52568.00	19632.00	61138.00	27406.00	19168.00	23879.00	23580.00	48265.00	28919.00	29398.00	35873.00	27253.00	25920.00	53670.00	21245.00	22728.00	24361.00	14716.00	27673.00	22746.00	34162.00	33229.00	49315.00	26816.00
C25 H28 N14	1.00	25624.00	1.00	41917.00	10312.00	1.00	1.00	8216.00	1.00	8716.00	7957.00	8402.00	1.00	7447.00	1.00	1.00	1.00	8363.00	1.00	1.00	1.00	11282.00	13165.00	20087.00	7501.00
L-Arogenate	9788.00	34436.00	8453.00	22282.00	21080.00	7692.00	17226.00	8952.00	18404.00	13058.00	1.00	15602.00	11016.00	17828.00	8498.00	8705.00	20569.00	12070.00	8244.00	11187.00	13146.00	15926.00	20265.00	39212.00	13636.00
C9 H13 N5 O2 Esi- 1.0410002 :77	274032.00	139659.00	273039.00	391953.00	405226.00	403461.00	186477.00	414734.00	310841.00	462877.00	290545.00	445907.00	465614.00	491742.00	436587.00	330286.00	471804.00	369693.00	298551.00	400755.00	297051.00	415568.00	189831.00	325112.00	379465.00
Nummularine F Esi- 5.7160015	1.00	31517.00	1.00	36870.00	9318.00	1.00	1.00	8734.00	7429.00	12474.00	7276.00	12960.00	1.00	38714.00	1.00	7260.00	1.00	11413.00	1.00	10482.00	1.00	15678.00	21341.00	29555.00	11809.00
trans-4-Hydroxycyclohexanecarboxylate	1.00	115870.00	1.00	58961.00	18324.00	1.00	23750.00	14832.00	22418.00	16149.00	25499.00	7620.00	17578.00	16567.00	10753.00	22447.00	31438.00	52271.00	1.00	27528.00	11807.00	68946.00	62007.00	52747.00	8873.00
Testosterone glucuronide Esi- 7.334	1.00	25859.00	1.00	37445.00	10170.00	1.00	10014.00	1.00	1.00	7795.00	7989.00	1.00	1.00	9636.00	1.00	1.00	1.00	9720.00	1.00	1.00	1.00	11520.00	10216.00	19475.00	8750.00
C20 H14 N6 O10	8973.00	13136.00	18299.00	12092.00	11697.00	1.00	1.00	1.00	1.00	1.00	7379.00	1.00	7824.00	1.00	9513.00	1.00	13921.00	1.00	12061.00	1.00	15438.00	1.00	36194.00	1.00	1.00
2-Hydroxyethylclavam Esi- 3.5009997	8488.00	37302.00	7632.00	31051.00	37691.00	1.00	11992.00	1.00	22340.00	7758.00	23507.00	8679.00	9224.00	1.00	1.00	1.00	9194.00	1.00	1.00	1.00	1.00	1.00	18718.00	15565.00	1.00
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine Esi- 1.032	323302.00	74042.00	310490.00	59439.00	507715.00	270567.00	264271.00	320705.00	543865.00	394580.00	787107.00	375917.00	413963.00	40762.00	374693.00	237443.00	18849.00	310788.00	9250.00	287769.00	14815.00	37375.00	21270.00	63523.00	13520.00
Michelenolide	1.00	1.00	1.00	14341.00	1.00	1.00	1.00	9751.00	1.00	14812.00	1.00	13732.00	11251.00	18775.00	1.00	1.00	1.00	11101.00	15789.00	10547.00	26347.00	14081.00	26215.00	33009.00	10978.00
Queuine	1.00	39049.00	1.00	28396.00	9313.00	1.00	1.00	1.00	7359.00	6726.00	7573.00	9616.00	1.00	15343.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	8598.00	13456.00	34358.00	1.00
Codeine-6-glucuronide Esi- 6.82	1.00	28093.00	1.00	28746.00	10401.00	1.00	1.00	9175.00	9427.00	11087.00	11469.00	14647.00	1.00	15426.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	12414.00	22288.00	22975.00	1.00
2-aminomuconic acid semialdehyde	1.00	48482.00	1.00	33199.00	20258.00	1.00	11128.00	1.00	14283.00	1.00	10736.00	11782.00	1.00	15362.00	1.00	1.00	13222.00	1.00	1.00	1.00	11719.00	9563.00	28707.00	28393.00	1.00
D-Alanine	1.00	18925.00	1.00	29604.00	10596.00	8390.00	8992.00	10155.00	7227.00	9311.00	1.00	15155.00	1.00	11422.00	1.00	1.00	8289.00	11433.00	1.00	9907.00	1.00	11791.00	11775.00	35815.00	11070.00
C39 H30 N4 O3	1.00	31239.00	1.00	39305.00	10166.00	1.00	1.00	7571.00	9113.00	8478.00	10394.00	9924.00	1.00	8546.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9660.00	10230.00	19647.00	8466.00
2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine amide	1.00	30360.00	1.00	33120.00	8764.00	1.00	1.00	9933.00	8455.00	13846.00	11468.00	13470.00	1.00	18771.00	1.00	1.00	1.00	11316.00	1.00	11616.00	1.00	15170.00	16336.00	30729.00	11156.00
TCE epoxide	26304.00	8710.00	28006.00	22779.00	36363.00	25414.00	20330.00	19613.00	18704.00	17702.00	10349.00	12671.00	16373.00	11131.00	24825.00	17080.00	27620.00	16725.00	13570.00	11515.00	21176.00	10449.00	16641.00	10835.00	9875.00
Ethadione	35667.00	379318.00	35314.00	159527.00	121000.00	38485.00	93823.00	55866.00	126347.00	94378.00	79391.00	115585.00	42476.00	147718.00	47980.00	49003.00	116125.00	79653.00	34774.00	78025.00	60932.00	116134.00	179183.00	306838.00	90166.00
Mesobilirubinogen	1.00	1.00	1.00	37489.00	12668.00	15828.00	1.00	24659.00	1.00	33839.00	1.00	11198.00	1.00	1.00	1.00	8497.00	9275.00	10422.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
C18 H23 N12 O5	1.00	30141.00	1.00	19503.00	1.00	1.00	1.00	1.00	1.00	1.00	7027.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9181.00	14236.00	1.00
Sinapoyltartronate	24796.00	31490.00	11866.00	13877.00	8974.00	1.00	7859.00	1.00	7211.00	1.00	1.00	8379.00	1.00	8122.00	1.00	1.00	1.00	1.00	1.00	1.00	7121.00	8132.00	22479.00	20653.00	1.00
C20 H14 N3 O3	1.00	22203.00	1.00	11262.00	28753.00	1.00	16823.00	1.00	37906.00	8535.00	15024.00	9791.00	1.00	13587.00	1.00	1.00	7321.00	7596.00	1.00	6508.00	12458.00	11112.00	33188.00	28878.00	8988.00
Nebularine Esi- 1.2389997	18757.00	60708.00	20030.00	56544.00	26249.00	25839.00	29885.00	44210.00	33720.00	39863.00	39761.00	50465.00	21772.00	48891.00	15246.00	34878.00	34880.00	40810.00	14152.00	46608.00	33070.00	49525.00	69292.00	71236.00	46940.00
C9 H9 N O7 S	1.00	36995.00	1.00	28399.00	15724.00	1.00	11449.00	1.00	16054.00	14526.00	12132.00	18439.00	1.00	21372.00	1.00	8197.00	1.00	1.00	1.00	1.00	1.00	11688.00	18126.00	34625.00	13710.00
C23 H21 N O6	1.00	14330.00	1.00	29741.00	11605.00	9705.00	7806.00	10980.00	1.00	12043.00	1.00	9160.00	1.00	1.00	7252.00	1.00	8160.00	9781.00	1.00	6953.00	1.00	7430.00	13364.00	7189.00	1.00
(5-Phenyl-1,2,4-triazol-3-yl)urea Esi- 1.257 :81	32404.00	96857.00	33868.00	77311.00	40474.00	40830.00	34612.00	46789.00	41463.00	57533.00	50667.00	58521.00	35541.00	61061.00	36008.00	43894.00	44291.00	52596.00	37038.00	50238.00	38440.00	60071.00	57586.00	100916.00	51758.00
Pancratistatin Esi- 1.5219997	1.00	213532.00	12370.00	187834.00	29675.00	16781.00	27333.00	26504.00	39074.00	42705.00	40513.00	58495.00	12699.00	64606.00	1.00	23442.00	1.00	42381.00	1.00	28075.00	26251.00	26387.00	128788.00	94829.00	35238.00
Palmatoside G	1.00	24409.00	1.00	32533.00	8264.00	1.00	1.00	1.00	1.00	1.00	7663.00	1.00	1.00	10652.00	1.00	10641.00	1.00	10574.00	1.00	10186.00	1.00	12411.00	1.00	14020.00	12021.00
C11 H14 N4 O2	26737.00	33534.00	14649.00	29961.00	22189.00	1.00	15869.00	9677.00	13089.00	13414.00	1.00	13111.00	1.00	13573.00	1.00	1.00	17077.00	9965.00	1.00	1.00	12617.00	13452.00	21997.00	28364.00	11280.00
glycodeoxycholic acid	10085.00	11331.00	1.00	27706.00	11410.00	9972.00	8280.00	11587.00	18584.00	16761.00	1.00	18139.00	7677.00	19097.00	7005.00	1.00	8237.00	8625.00	1.00	7696.00	1.00	11065.00	11386.00	19077.00	7788.00
C27 H42 O12	1.00	25177.00	1.00	35576.00	9730.00	1.00	6926.00	8619.00	6804.00	10464.00	6761.00	10999.00	1.00	11186.00	1.00	1.00	1.00	11122.00	1.00	8098.00	1.00	12909.00	14835.00	26050.00	8990.00
p-Hydroxymandelic acid Esi- 4.6739984	9557.00	1.00	13362.00	39087.00	28575.00	1.00	8204.00	8638.00	1.00	10338.00	1.00	15376.00	10201.00	11873.00	8264.00	1.00	18079.00	8855.00	6836.00	8332.00	15148.00	9132.00	12016.00	17692.00	7811.00
D-2-Aminobutyric acid Esi- 1.259	18683.00	79492.00	24172.00	58727.00	42734.00	26731.00	24800.00	34297.00	31831.00	43954.00	27519.00	28547.00	26864.00	33540.00	28526.00	31391.00	36749.00	24951.00	18748.00	31773.00	34114.00	34680.00	48709.00	54183.00	27021.00
C14 H26 N2 O13	1.00	24394.00	1.00	13782.00	1.00	1.00	1.00	1.00	1.00	10217.00	1.00	13273.00	1.00	16946.00	1.00	1.00	1.00	9991.00	1.00	10918.00	1.00	14457.00	26627.00	31818.00	9520.00
C8 H10 O5 S Esi- 5.058999	1.00	27084.00	1.00	32642.00	10187.00	1.00	10274.00	10643.00	9476.00	15637.00	7678.00	17120.00	1.00	15713.00	7058.00	1.00	7629.00	10802.00	1.00	9069.00	1.00	13979.00	15087.00	31787.00	13273.00
Adenine Esi- 2.875	31532.00	8549.00	13497.00	11879.00	13677.00	15434.00	13104.00	15075.00	15889.00	35213.00	15705.00	17579.00	43795.00	19462.00	21552.00	22882.00	21702.00	21644.00	61070.00	22054.00	23989.00	37469.00	23393.00	24984.00	30603.00
C23 H34 N9 O9	23476.00	25863.00	23963.00	24164.00	21716.00	21628.00	35717.00	19732.00	19439.00	21053.00	20168.00	21465.00	19023.00	18897.00	19968.00	18848.00	18947.00	22354.00	19263.00	20231.00	16957.00	21187.00	21112.00	23512.00	20747.00
C5 H6 N3 O4 Esi- 2.4000008	77139.00	208502.00	67050.00	297613.00	122770.00	89174.00	83528.00	112169.00	77835.00	135695.00	64956.00	111606.00	73599.00	158839.00	75485.00	119030.00	98995.00	173922.00	25177.00	120198.00	68349.00	150157.00	118954.00	238001.00	106853.00
N5-Methyl-L-glutamine	1.00	79595.00	1.00	65360.00	1.00	16730.00	1.00	24664.00	1.00	1.00	1.00	1.00	1.00	1.00	14859.00	24242.00	16757.00	29874.00	18873.00	30086.00	45579.00	1.00	63225.00	1.00	28115.00
C12 H18 N14 O4	20080.00	28028.00	18490.00	18573.00	26191.00	30110.00	13853.00	14377.00	25642.00	22753.00	24157.00	21562.00	22848.00	26339.00	21154.00	19567.00	15671.00	23732.00	22497.00	16141.00	21822.00	21362.00	20121.00	28926.00	15562.00
Uracil Esi- 1.2659999 :84	28407.00	260236.00	47563.00	260565.00	90240.00	70888.00	81416.00	72127.00	28245.00	89279.00	96556.00	46973.00	38863.00	79213.00	39817.00	44005.00	67715.00	55910.00	79500.00	33912.00	128457.00	74605.00	252810.00	144104.00	56372.00
C25 H56 N21 O4	23638.00	22176.00	22205.00	24061.00	19801.00	24066.00	21285.00	23353.00	20435.00	23703.00	20446.00	23108.00	24735.00	26972.00	25789.00	24699.00	23598.00	25587.00	25387.00	26793.00	23580.00	26358.00	25008.00	34754.00	26296.00
cis-2-Carboxycyclohexyl-acetic acid Esi- 5.794001	1.00	87668.00	1.00	103619.00	38074.00	15639.00	29694.00	21646.00	39654.00	24654.00	33195.00	21222.00	1.00	34888.00	15049.00	13269.00	29275.00	20296.00	1.00	21039.00	22620.00	24054.00	40954.00	72650.00	19310.00
C20 H26 N14 O	1.00	16780.00	1.00	10238.00	12692.00	1.00	22704.00	10189.00	19787.00	15681.00	12093.00	19434.00	1.00	21089.00	1.00	1.00	15462.00	11929.00	1.00	11711.00	1.00	12695.00	20756.00	41315.00	12089.00
C11 H18 N2 O11	1.00	49838.00	1.00	33129.00	12534.00	1.00	11313.00	11986.00	1.00	20283.00	12093.00	23854.00	1.00	33210.00	1.00	7146.00	8148.00	14242.00	1.00	18869.00	1.00	23977.00	15932.00	58800.00	12344.00
Rhipocephalin	11387.00	33091.00	25912.00	114143.00	43017.00	14145.00	12806.00	63945.00	11560.00	67195.00	14718.00	11600.00	16451.00	33245.00	29679.00	41722.00	59777.00	48377.00	1.00	21955.00	8778.00	45657.00	15745.00	32642.00	33877.00
4-Hydroxycyclohexylacetic acid	1.00	1.00	1.00	21538.00	1.00	1.00	1.00	1.00	1.00	12488.00	1.00	20231.00	1.00	19308.00	1.00	8164.00	1.00	32671.00	1.00	24933.00	1.00	26156.00	1.00	23960.00	22752.00
C17 H6 N3 O5	1.00	29190.00	1.00	28376.00	11519.00	14333.00	9399.00	21603.00	10726.00	30590.00	1.00	29946.00	1.00	31413.00	11544.00	18783.00	13516.00	23048.00	1.00	25601.00	12305.00	33289.00	18493.00	38305.00	18190.00
3,17-Androstanediol glucuronide Esi- 8.363003	13480.00	109831.00	14686.00	107326.00	34313.00	12366.00	18994.00	18937.00	25888.00	27332.00	26781.00	33465.00	10350.00	34770.00	12041.00	15821.00	17127.00	22712.00	1.00	14987.00	15381.00	26788.00	60220.00	43272.00	15738.00
C8 H5 N O6 S Esi- 3.694	1.00	33232.00	1.00	30874.00	1.00	27005.00	1.00	21319.00	1.00	18009.00	1.00	16386.00	1.00	13787.00	16848.00	31010.00	1.00	18125.00	1.00	1.00	10254.00	11446.00	10059.00	18790.00	9889.00
C20 H22 N O	13481.00	14060.00	12892.00	12643.00	14827.00	12722.00	13693.00	13894.00	15469.00	14195.00	14450.00	13803.00	14620.00	15024.00	16391.00	15774.00	15225.00	15438.00	14594.00	14227.00	15723.00	17264.00	16505.00	15757.00	15755.00
C17 H29 N8 O	1.00	15610.00	1.00	29093.00	1.00	1.00	1.00	1.00	14491.00	1.00	1.00	8339.00	1.00	8273.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	10044.00	17396.00	1.00
C14 H15 N3 O3	1.00	25123.00	1.00	27108.00	1.00	1.00	1.00	1.00	8398.00	9134.00	7661.00	8165.00	1.00	7345.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	6897.00	11014.00	14036.00	1.00
Traumatic Acid Esi- 7.434999	1.00	29901.00	1.00	39848.00	1.00	1.00	10969.00	1.00	20679.00	10912.00	29637.00	8753.00	12133.00	1.00	13346.00	1.00	14263.00	1.00	1.00	1.00	1.00	1.00	15949.00	32931.00	1.00
C9 H2 N4 O6	1.00	25496.00	1.00	17232.00	1.00	1.00	1.00	1.00	1.00	9451.00	1.00	14888.00	1.00	19344.00	1.00	1.00	1.00	1.00	1.00	7305.00	1.00	12707.00	1.00	31393.00	9504.00
C16 H22 N8 O14	1.00	9507.00	1.00	15243.00	1.00	8219.00	1.00	14726.00	1.00	20091.00	1.00	18755.00	12325.00	21672.00	1.00	9083.00	1.00	16049.00	1.00	14417.00	9734.00	20568.00	28492.00	37093.00	13860.00
C16 H31 N O12	1.00	26969.00	1.00	30343.00	9412.00	1.00	1.00	6745.00	8888.00	7823.00	9560.00	8860.00	1.00	8961.00	1.00	1.00	1.00	6691.00	1.00	6264.00	1.00	7957.00	12038.00	17271.00	6284.00
C9 H6 N7 O S	1.00	20523.00	9159.00	29431.00	25593.00	1.00	11620.00	6962.00	16500.00	7362.00	1.00	8638.00	1.00	13656.00	1.00	1.00	7340.00	1.00	1.00	7777.00	1.00	15698.00	32053.00	30561.00	10548.00
C4 H4 S3 Esi- 0.7840002	62989.00	107793.00	91602.00	114717.00	130514.00	68963.00	1.00	1.00	181350.00	213286.00	170702.00	217419.00	71179.00	40322.00	83309.00	65082.00	86398.00	1.00	61138.00	221511.00	85400.00	1.00	180608.00	204593.00	226748.00
C25 H57 N21	7472.00	1.00	7500.00	28719.00	15337.00	11724.00	6953.00	16629.00	7534.00	11874.00	1.00	15650.00	1.00	10230.00	11268.00	14356.00	14216.00	20782.00	1.00	12438.00	14027.00	10865.00	13532.00	8257.00	18208.00
C4 H2 N4 O2 S	29765.00	194434.00	73158.00	19910.00	100340.00	102549.00	110119.00	124616.00	13746.00	177073.00	15805.00	245770.00	89978.00	29285.00	62187.00	137424.00	63531.00	97215.00	84794.00	210572.00	53722.00	257198.00	203826.00	330444.00	153777.00
Flaviolin	48384.00	29251.00	14600.00	37605.00	15101.00	35125.00	54676.00	82713.00	40290.00	16787.00	29404.00	21505.00	112483.00	15034.00	81107.00	39717.00	21280.00	44030.00	331305.00	19169.00	43936.00	22110.00	16059.00	29106.00	75417.00
3-Methoxy-4-Hydroxyphenylglycol Sulfate Esi- 4.61	171479.00	106436.00	183973.00	121562.00	176754.00	91513.00	99716.00	135368.00	93722.00	132122.00	80897.00	153207.00	78268.00	173100.00	93965.00	141981.00	156665.00	148199.00	88458.00	150016.00	109781.00	182923.00	90595.00	218477.00	184551.00
Gibberellin A53	1.00	19197.00	1.00	28852.00	9569.00	1.00	7208.00	1.00	1.00	7388.00	8467.00	1.00	1.00	10845.00	1.00	10140.00	1.00	10864.00	1.00	9671.00	1.00	13658.00	1.00	14102.00	12389.00
C16 H10 N O2	16363.00	1.00	37191.00	18715.00	87924.00	1.00	13516.00	15688.00	19965.00	18252.00	14360.00	15912.00	8235.00	18542.00	9570.00	6614.00	15181.00	15992.00	1.00	1.00	13983.00	14678.00	1.00	36245.00	14963.00
C26 H22 N3 O8	1.00	10364.00	1.00	27847.00	11349.00	1.00	1.00	9833.00	1.00	11673.00	1.00	8316.00	1.00	1.00	1.00	1.00	1.00	7688.00	1.00	1.00	1.00	1.00	9370.00	1.00	1.00
Genipin	8005.00	32185.00	1.00	32813.00	23360.00	1.00	27729.00	1.00	27874.00	1.00	30152.00	11449.00	1.00	11699.00	1.00	1.00	8926.00	19635.00	1.00	1.00	9223.00	20869.00	32672.00	35965.00	1.00
C10 H9 N3 O9 Esi- 4.585001	86312.00	57169.00	81737.00	53307.00	84287.00	43479.00	79037.00	45125.00	73955.00	45230.00	70484.00	49370.00	74776.00	60599.00	70972.00	62521.00	60509.00	60196.00	47591.00	50732.00	57547.00	54714.00	63023.00	56108.00	59268.00
C8 H9 O10 S	1.00	27878.00	1.00	30110.00	1.00	1.00	1.00	1.00	10446.00	8848.00	10509.00	14545.00	1.00	12851.00	1.00	1.00	1.00	7093.00	1.00	1.00	8836.00	7350.00	19029.00	12756.00	8080.00
C7 H4 N3 O7 S	1.00	26882.00	20778.00	22889.00	34710.00	1.00	21304.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11003.00	1.00	13158.00	1.00	13031.00	1.00	27384.00	12639.00	1.00
C15 H22 N11 O2	1.00	30503.00	1.00	30945.00	16064.00	1.00	1.00	1.00	9033.00	8315.00	10766.00	9395.00	1.00	8815.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	8333.00	14813.00	14097.00	1.00
C10 H10 N3 O13	16094.00	10621.00	21218.00	27180.00	27059.00	19422.00	18660.00	20883.00	18089.00	17155.00	12388.00	22677.00	20951.00	21781.00	21169.00	18509.00	19917.00	22053.00	1.00	15837.00	17835.00	20797.00	1.00	19584.00	16207.00
C8 H9 N O5 S Esi- 3.2200007	10926.00	44214.00	10512.00	31622.00	21148.00	8845.00	12242.00	12223.00	14776.00	15888.00	14380.00	15736.00	1.00	16591.00	10945.00	1.00	22728.00	11846.00	1.00	12607.00	13871.00	14726.00	28130.00	26194.00	10324.00
C10 H7 N5 O S	1.00	15895.00	1.00	15445.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	24786.00	1.00	24267.00	1.00	1.00	1.00	11267.00	24427.00	22363.00	29301.00	22345.00	33334.00	36837.00	21374.00
C23 H31 N6 O9	1.00	21546.00	9990.00	19294.00	23374.00	1.00	17289.00	13121.00	21757.00	16643.00	31707.00	18839.00	1.00	18458.00	1.00	1.00	13927.00	18540.00	1.00	15023.00	12629.00	19251.00	19900.00	20063.00	19386.00
C27 H57 N19 O3	7749.00	7490.00	9350.00	28526.00	10801.00	12311.00	6867.00	16737.00	6926.00	19370.00	1.00	19699.00	1.00	12453.00	10895.00	15466.00	14571.00	23792.00	1.00	16203.00	15230.00	16588.00	16968.00	19933.00	16596.00
C5 H4 N S3	20129.00	13669.00	17954.00	34953.00	23145.00	40547.00	22450.00	40693.00	19493.00	42983.00	9934.00	35426.00	26926.00	26139.00	31125.00	37577.00	34834.00	45324.00	18038.00	39833.00	32576.00	39064.00	25401.00	28592.00	30711.00
Butopyronoxyl Esi- 5.7209973	15854.00	24355.00	17928.00	16253.00	33410.00	17505.00	23475.00	22921.00	22358.00	28179.00	25032.00	22211.00	17997.00	40073.00	17306.00	20615.00	23566.00	14954.00	17419.00	22971.00	19118.00	30934.00	49764.00	43487.00	21935.00
Ripazepam Esi- 7.3180003	1.00	21620.00	1.00	15652.00	1.00	1.00	1.00	1.00	1.00	10566.00	1.00	15150.00	1.00	15497.00	1.00	1.00	11162.00	10928.00	1.00	8503.00	1.00	14707.00	9695.00	29323.00	9887.00
4-(4-Deoxy-?-D-gluc-4-enuronosyl)-D-galacturonate	16582.00	152028.00	21135.00	107838.00	48630.00	18704.00	41558.00	26115.00	50627.00	33506.00	65732.00	36924.00	17631.00	39085.00	18367.00	14824.00	26436.00	23982.00	11672.00	25478.00	24154.00	32994.00	71809.00	66698.00	22148.00
C15 H8 N O	21825.00	40136.00	24960.00	43075.00	27189.00	24340.00	25233.00	31267.00	24991.00	21712.00	17246.00	21486.00	28404.00	22703.00	17294.00	23467.00	1.00	30554.00	30486.00	26403.00	51032.00	21239.00	147267.00	21493.00	24686.00
C12 H22 O8	1.00	15165.00	1.00	26425.00	7945.00	1.00	1.00	10359.00	1.00	16860.00	1.00	39795.00	7956.00	21671.00	10311.00	12115.00	11919.00	17362.00	1.00	15661.00	12058.00	23537.00	31470.00	55072.00	18170.00
PGE3 Esi- 7.468001	16656.00	27111.00	22603.00	196801.00	65513.00	24238.00	14567.00	35678.00	29746.00	40600.00	19829.00	32983.00	11317.00	36591.00	19079.00	28132.00	17610.00	53520.00	10132.00	39316.00	16694.00	54557.00	14284.00	86147.00	30622.00
Paeonilactone A Esi- 5.791 :87	49092.00	595705.00	41877.00	768703.00	76149.00	68467.00	18459.00	24644.00	24514.00	38287.00	163441.00	88604.00	33688.00	118459.00	30906.00	54848.00	29836.00	39650.00	26692.00	32867.00	54966.00	33959.00	38010.00	204392.00	35712.00
Deoxycholic acid 3-glucuronide Esi- 7.6009984	8330.00	25888.00	9187.00	32616.00	8522.00	10425.00	12720.00	16927.00	7505.00	8051.00	7014.00	8226.00	1.00	9340.00	7178.00	11658.00	9816.00	15290.00	1.00	10980.00	9091.00	16848.00	12726.00	15697.00	12684.00
PG(16:0/18:0)	22472.00	14374.00	15829.00	13967.00	14665.00	13775.00	20438.00	13880.00	20967.00	13667.00	20196.00	16161.00	13470.00	14008.00	18416.00	14290.00	21988.00	15928.00	18247.00	15487.00	17447.00	14366.00	13586.00	20382.00	18011.00
C19 H8 N8 O9	1.00	27653.00	1.00	23237.00	7015.00	1.00	1.00	1.00	10276.00	9878.00	13557.00	11001.00	1.00	9255.00	1.00	1.00	1.00	1.00	1.00	8157.00	1.00	9099.00	11079.00	13540.00	1.00
C7 H4 N6 O6 S	1.00	1.00	1.00	7337.00	1.00	8946.00	1.00	13680.00	1.00	16780.00	1.00	17393.00	1.00	20739.00	1.00	14844.00	1.00	18086.00	1.00	17003.00	1.00	21341.00	1.00	30612.00	18615.00
C9 H6 O7 S	1.00	8452.00	7056.00	7231.00	30602.00	1.00	23910.00	1.00	28772.00	1.00	16393.00	12024.00	1.00	11108.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	15757.00	12268.00	1.00
C24 H24 N14	1.00	30272.00	1.00	33602.00	16202.00	1.00	9219.00	6940.00	9599.00	10043.00	8659.00	10707.00	1.00	9558.00	1.00	1.00	7740.00	6859.00	1.00	7040.00	1.00	8956.00	21006.00	21458.00	1.00
C14 H2 N O3	14912.00	1.00	1.00	35125.00	15838.00	1.00	1.00	8054.00	1.00	9995.00	1.00	13403.00	1.00	12547.00	1.00	7560.00	8823.00	8728.00	1.00	1.00	9644.00	11015.00	1.00	24845.00	1.00
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol	17599.00	103543.00	19818.00	88926.00	34126.00	22195.00	24562.00	25102.00	33678.00	30470.00	37934.00	34196.00	16971.00	34701.00	20112.00	20930.00	28169.00	25833.00	15075.00	32457.00	24264.00	35644.00	58783.00	61951.00	27283.00
C19 H38 N11 O2 Esi- 14.025999	18240.00	21181.00	24271.00	25433.00	17941.00	20509.00	27131.00	20862.00	24582.00	18366.00	16003.00	19093.00	24595.00	20410.00	19284.00	18693.00	19700.00	20279.00	17012.00	25483.00	20517.00	22585.00	13790.00	16381.00	19620.00
2-Hydroxyphenylacetic acid Esi- 3.0960004	1.00	15853.00	1.00	10580.00	1.00	1.00	1.00	1.00	1.00	11178.00	1.00	15516.00	1.00	18587.00	1.00	1.00	1.00	9821.00	1.00	11925.00	16164.00	14272.00	29933.00	30530.00	11035.00
Triglochinin	1.00	25975.00	1.00	33549.00	8693.00	1.00	7610.00	9658.00	10524.00	12763.00	13285.00	11141.00	1.00	13721.00	1.00	1.00	7604.00	8088.00	1.00	9161.00	1.00	12179.00	17220.00	19487.00	1.00
Heptanoic acid	1.00	16318.00	1.00	26178.00	1.00	1.00	19407.00	9906.00	25397.00	13240.00	1.00	13678.00	8433.00	19563.00	10646.00	7140.00	16632.00	11147.00	1.00	9672.00	1.00	12657.00	9045.00	38797.00	10592.00
C9 H10 N7 O Esi- 3.7070005	1.00	61850.00	1.00	42036.00	12689.00	1.00	1.00	16371.00	15898.00	25517.00	17398.00	29911.00	1.00	17139.00	12756.00	13632.00	21957.00	25675.00	1.00	8033.00	14688.00	34608.00	37312.00	29465.00	9126.00
Diflufenican	1.00	49376.00	1.00	55884.00	10543.00	1.00	15414.00	11225.00	20516.00	14907.00	23439.00	24908.00	1.00	19625.00	7134.00	11148.00	7612.00	17211.00	1.00	9792.00	12413.00	14399.00	80556.00	28087.00	18496.00
C4 H6 O3 Esi- 1.2400005	76463.00	181736.00	63951.00	241232.00	169468.00	72908.00	134151.00	113090.00	166132.00	205061.00	140753.00	211741.00	77186.00	235004.00	70675.00	87992.00	95787.00	130670.00	54130.00	121183.00	118518.00	149068.00	135534.00	544917.00	90270.00
C35 H65 N10 O	1.00	1.00	5509.00	33047.00	8974.00	11432.00	1.00	20545.00	1.00	23693.00	1.00	19438.00	1.00	16717.00	5727.00	17876.00	9262.00	20971.00	1.00	21354.00	12874.00	18128.00	18917.00	16336.00	19934.00
C17 H5 N2 O2	1.00	23759.00	1.00	11324.00	1.00	1.00	1.00	1.00	1.00	12804.00	1.00	14604.00	11819.00	17705.00	9285.00	9226.00	7613.00	11993.00	1.00	10336.00	1.00	11832.00	22578.00	26246.00	12239.00
2E-Decenedioic acid Esi- 4.2559986 :91	1.00	73001.00	1.00	23665.00	1.00	9836.00	1.00	32980.00	1.00	36492.00	1.00	44976.00	18425.00	45595.00	24843.00	17804.00	1.00	29520.00	1.00	24107.00	32947.00	40975.00	160307.00	79209.00	24057.00
C14 H12 N9 O8	1.00	18609.00	1.00	28422.00	9959.00	1.00	5943.00	6549.00	6989.00	8437.00	8593.00	9054.00	1.00	9985.00	1.00	1.00	6756.00	7309.00	1.00	5879.00	1.00	9796.00	8135.00	16673.00	5806.00
Dodecanedioic acid Esi- 7.2929997	1.00	1.00	1.00	11110.00	1.00	10229.00	1.00	15859.00	1.00	29953.00	1.00	23676.00	8083.00	25293.00	1.00	14031.00	19985.00	23493.00	1.00	18143.00	1.00	17618.00	1.00	23738.00	14416.00
Adenosine Esi- 3.046999	51426.00	275225.00	69791.00	324676.00	108917.00	80789.00	78164.00	87524.00	209539.00	53660.00	163952.00	140551.00	58179.00	126135.00	57120.00	71215.00	91698.00	107956.00	56942.00	75060.00	57811.00	81529.00	183969.00	219713.00	108815.00
C16 H2 N O15 S2	1.00	1.00	1.00	10824.00	1.00	27326.00	1.00	29613.00	1.00	34226.00	1.00	26407.00	17275.00	15981.00	6664.00	31093.00	7855.00	22733.00	5949.00	29436.00	6648.00	28332.00	1.00	12752.00	15944.00
Riboflavin (Vitamin B2)	1.00	82085.00	1.00	73483.00	23165.00	11434.00	17326.00	17456.00	28758.00	26112.00	30684.00	29347.00	1.00	31924.00	11095.00	1.00	23182.00	22581.00	1.00	22809.00	1.00	29196.00	47149.00	69141.00	22972.00
Cularidine	1.00	8747.00	1.00	13739.00	1.00	1.00	12250.00	8773.00	27101.00	15399.00	1.00	14064.00	11282.00	9691.00	13992.00	1.00	17740.00	1.00	1.00	1.00	1.00	1.00	1.00	10586.00	1.00
L-Urobilin	1.00	1.00	1.00	32290.00	7704.00	8456.00	1.00	10861.00	8084.00	16297.00	1.00	1.00	9467.00	1.00	9769.00	6899.00	11426.00	13902.00	1.00	1.00	8304.00	1.00	1.00	1.00	1.00
C21 H11 N2 O10	1.00	16977.00	1.00	27714.00	7462.00	1.00	1.00	1.00	5803.00	6458.00	5648.00	8023.00	1.00	9350.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	8560.00	1.00	18289.00	1.00
2-Hydroxy-3-oxoadipate	1.00	11015.00	1.00	13321.00	11702.00	1.00	21775.00	12675.00	32758.00	13561.00	17828.00	10105.00	17668.00	12829.00	1.00	10840.00	1.00	12551.00	1.00	1.00	1.00	11989.00	15845.00	17633.00	1.00
C20 H24 N11 O	1.00	23616.00	1.00	8362.00	9162.00	1.00	12052.00	1.00	18579.00	9048.00	8214.00	10875.00	15293.00	10418.00	18118.00	1.00	22168.00	1.00	1.00	1.00	1.00	8277.00	17669.00	16492.00	1.00
C16 H20 O21	1.00	9412.00	6445.00	29211.00	17316.00	6607.00	8251.00	9867.00	7954.00	9985.00	1.00	11824.00	7664.00	11461.00	6615.00	1.00	9673.00	10854.00	1.00	1.00	6613.00	10186.00	1.00	14990.00	7861.00
Daphnetoxin Esi- 6.096	1.00	19081.00	1.00	28299.00	9700.00	1.00	1.00	1.00	1.00	7640.00	8475.00	8063.00	1.00	8037.00	1.00	1.00	1.00	7680.00	1.00	1.00	1.00	8682.00	14342.00	17247.00	1.00
C12 H25 N7 O9	28167.00	29273.00	26706.00	26584.00	42410.00	27834.00	30163.00	28556.00	28490.00	28514.00	27950.00	28505.00	55711.00	29629.00	28236.00	48743.00	32549.00	25878.00	29870.00	37812.00	36963.00	26374.00	28598.00	34333.00	32344.00
Chondroitin Esi- 3.5530002	1.00	27756.00	1.00	26123.00	7382.00	1.00	1.00	1.00	7535.00	1.00	9696.00	6947.00	1.00	7593.00	1.00	1.00	1.00	6682.00	1.00	1.00	1.00	6764.00	12680.00	18515.00	1.00
C28 H45 N7 O	9713.00	11083.00	13477.00	13360.00	9897.00	12630.00	10954.00	12019.00	16032.00	12976.00	11474.00	11847.00	13746.00	10829.00	10546.00	12740.00	11611.00	8794.00	13364.00	11497.00	13212.00	8314.00	12340.00	13433.00	13503.00
Caffeic acid 3-glucoside	1.00	81171.00	1.00	23009.00	24203.00	1.00	16447.00	7925.00	18627.00	9148.00	31640.00	21679.00	1.00	12597.00	1.00	1.00	9743.00	1.00	1.00	1.00	7185.00	11436.00	36934.00	22287.00	16284.00
5-Hydroxyindoleacetic acid Esi- 4.7659993	9334.00	69187.00	1.00	154528.00	1.00	10546.00	1.00	51051.00	1.00	75375.00	1.00	73771.00	1.00	87323.00	8737.00	9178.00	1.00	63013.00	1.00	59035.00	1.00	81737.00	51240.00	175110.00	62645.00
C3 H2 N3 O3 Esi- 1.243	989618.00	4905602.00	902836.00	4407443.00	2005700.00	811378.00	1409956.00	1284412.00	1914658.00	1754132.00	1825426.00	1782216.00	702433.00	2055928.00	815038.00	787957.00	1248356.00	1586300.00	286619.00	1227934.00	1004666.00	1772328.00	2473049.00	3252432.00	1250137.00
Oxmetidine Esi- 5.819	9915.00	234085.00	12052.00	173651.00	37620.00	11676.00	27591.00	15282.00	40982.00	17959.00	31025.00	16548.00	11909.00	11584.00	32188.00	7879.00	120140.00	9556.00	32046.00	1.00	185653.00	8932.00	532602.00	28531.00	7763.00
C23 H31 N11 O15	1.00	33209.00	1.00	29148.00	6391.00	1.00	1.00	1.00	9894.00	9204.00	13621.00	10655.00	1.00	13940.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9626.00	15934.00	19871.00	6841.00
C6 H N2 O10	22024.00	17370.00	20611.00	15699.00	18088.00	15757.00	15055.00	15450.00	14768.00	12484.00	13984.00	13095.00	10098.00	10594.00	11081.00	9797.00	9037.00	10132.00	9045.00	9270.00	7700.00	9470.00	1.00	8892.00	1.00
3,4-Dihydroxyphenylglycol O-sulfate	16209.00	24734.00	20090.00	22610.00	21700.00	17886.00	20782.00	18400.00	21680.00	16596.00	18347.00	18166.00	18061.00	15879.00	21778.00	20420.00	20144.00	16433.00	19142.00	18339.00	20038.00	18283.00	20766.00	20088.00	17411.00
Loganin	1.00	1.00	1.00	15129.00	1.00	1.00	1.00	7478.00	1.00	13602.00	1.00	20121.00	1.00	11107.00	1.00	1.00	1.00	10368.00	1.00	7484.00	1.00	13869.00	1.00	27082.00	8354.00
C7 H15 N O3	7631.00	35189.00	9565.00	38557.00	17277.00	1.00	9374.00	10970.00	17217.00	15650.00	21425.00	15213.00	1.00	21361.00	8206.00	1.00	10968.00	10460.00	1.00	10050.00	1.00	11490.00	16494.00	27932.00	10040.00
Cobalt-precorrin 6	1.00	28612.00	1.00	27970.00	6671.00	1.00	6829.00	1.00	13476.00	7952.00	14335.00	10422.00	1.00	9484.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	6243.00	17406.00	18014.00	1.00
C36 H63 N9 O2	1.00	1.00	1.00	29241.00	7849.00	10525.00	1.00	15918.00	1.00	16663.00	1.00	20102.00	1.00	11282.00	9870.00	14342.00	13001.00	22213.00	1.00	16204.00	12787.00	13012.00	19399.00	12167.00	16639.00
Alamarine	1.00	28767.00	1.00	13493.00	1.00	1.00	1.00	7870.00	1.00	11344.00	1.00	12894.00	7402.00	17391.00	1.00	8687.00	1.00	13948.00	1.00	15204.00	11430.00	15481.00	29231.00	33411.00	14216.00
C10 H19 N4 O10	7929.00	29949.00	10325.00	70982.00	16323.00	1.00	9470.00	7909.00	11472.00	8818.00	9039.00	12885.00	1.00	9896.00	1.00	1.00	7059.00	1.00	1.00	1.00	10121.00	1.00	34234.00	9919.00	1.00
Valinopine	6981.00	25603.00	7663.00	28562.00	13855.00	7963.00	12326.00	10522.00	13341.00	11846.00	12593.00	12156.00	7587.00	13352.00	9210.00	9818.00	9412.00	13245.00	1.00	7641.00	10740.00	10425.00	25084.00	15166.00	12296.00
Chondroitin Esi- 1.206	1.00	25170.00	10952.00	25418.00	1.00	11876.00	10696.00	14730.00	10808.00	9957.00	22344.00	18926.00	8284.00	15692.00	12482.00	12705.00	14712.00	1.00	7170.00	13524.00	14150.00	13681.00	27247.00	19658.00	15120.00
Glucovanillin	8540.00	79749.00	10628.00	67641.00	23548.00	9662.00	15379.00	14055.00	22230.00	18691.00	26608.00	22493.00	36127.00	24801.00	7231.00	8423.00	13125.00	14345.00	22319.00	12949.00	13125.00	20708.00	46688.00	44503.00	14711.00
C11 H11 N O6 S	1.00	18673.00	1.00	8992.00	1.00	1.00	1.00	1.00	1.00	9297.00	1.00	11124.00	12220.00	16933.00	1.00	6899.00	1.00	9410.00	1.00	9815.00	1.00	10081.00	15908.00	29388.00	11356.00
C25 H18 N12 O10	9959.00	16105.00	14322.00	24791.00	19847.00	14340.00	9460.00	12081.00	13671.00	15232.00	1.00	8651.00	7804.00	9237.00	1.00	13311.00	13405.00	10433.00	1.00	12813.00	8813.00	13642.00	1.00	10344.00	10238.00
C20 H28 N3 O7 S Esi- 5.462001	21694.00	137993.00	26330.00	150121.00	59531.00	23027.00	31570.00	35369.00	46007.00	43995.00	49610.00	50330.00	18760.00	53476.00	19155.00	23695.00	25216.00	36264.00	9100.00	36276.00	21287.00	56499.00	63854.00	99185.00	36818.00
(Z)-4-(2-Hydroxy-5-sulfonatophenyl)-2-oxo-3-butenoate	7364.00	28278.00	10371.00	21033.00	22727.00	1.00	17628.00	1.00	16931.00	1.00	26615.00	6991.00	12952.00	9957.00	10363.00	1.00	12166.00	8541.00	1.00	6691.00	11154.00	8047.00	24078.00	13211.00	8314.00
3-Indolyllactic acid Esi- 5.097	18229.00	21691.00	19241.00	18138.00	26644.00	19504.00	22598.00	24187.00	25636.00	22115.00	28305.00	25953.00	24594.00	27041.00	25788.00	21805.00	30184.00	26396.00	28957.00	31622.00	35034.00	33149.00	40222.00	35057.00	34005.00
C13 H17 N13 O	1.00	9457.00	1.00	26955.00	11161.00	1.00	1.00	7413.00	1.00	9621.00	1.00	7063.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9603.00	1.00	1.00
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine Esi- 1.0239998	27063.00	249323.00	24485.00	604521.00	505707.00	10620.00	264066.00	14695.00	545152.00	13337.00	788078.00	16925.00	13500.00	23462.00	375716.00	15344.00	425885.00	18143.00	225541.00	16843.00	12994.00	19794.00	333352.00	402620.00	16408.00
C21 H30 N4 O6 S	16843.00	7373.00	17987.00	9272.00	21960.00	14271.00	27755.00	14898.00	26709.00	15298.00	29806.00	17165.00	14458.00	17740.00	15958.00	16349.00	15741.00	19665.00	13188.00	23241.00	11912.00	22566.00	9009.00	14031.00	20184.00
6-Paradol	23540.00	23121.00	22859.00	23070.00	26404.00	24398.00	24166.00	24327.00	23319.00	28199.00	23561.00	25789.00	24143.00	24455.00	25045.00	26615.00	25230.00	26556.00	25778.00	23749.00	21557.00	22662.00	24479.00	25755.00	25827.00
C8 H12 N4 O9	9324.00	36395.00	9349.00	55265.00	15808.00	9400.00	10533.00	10576.00	25993.00	11141.00	16793.00	11278.00	1.00	11785.00	14467.00	7328.00	7429.00	10673.00	1.00	8995.00	7469.00	12001.00	16988.00	22212.00	9519.00
3-Hydroxytetradecanedioic acid Esi- 6.339998	9649.00	26312.00	10811.00	68266.00	1.00	14972.00	28039.00	10077.00	20825.00	20017.00	12302.00	22502.00	29561.00	24148.00	13705.00	27562.00	22178.00	14531.00	7107.00	41766.00	8753.00	55676.00	15686.00	43205.00	15475.00
C15 H22 N15 O3	10567.00	11076.00	9135.00	10364.00	9566.00	10692.00	11140.00	10140.00	11476.00	10313.00	11678.00	9808.00	11059.00	10254.00	9867.00	10495.00	11518.00	9767.00	8268.00	10906.00	11358.00	9978.00	1.00	10645.00	11441.00
C8 H6 N6 O5	1.00	31218.00	1.00	25462.00	10743.00	1.00	1.00	1.00	12837.00	1.00	13089.00	12253.00	1.00	14553.00	1.00	1.00	1.00	9648.00	1.00	1.00	1.00	13097.00	18802.00	29970.00	1.00
L-Homocitrulline	7043.00	48236.00	7573.00	42021.00	24647.00	8333.00	15231.00	1.00	13795.00	1.00	14335.00	13504.00	8623.00	20457.00	16936.00	1.00	28522.00	9779.00	1.00	1.00	1.00	13281.00	31640.00	1.00	1.00
D(-)-?-hydroxy butyric acid	16821.00	12186.00	16292.00	15379.00	13831.00	15841.00	15873.00	21332.00	16984.00	22717.00	17595.00	21689.00	23024.00	28149.00	25064.00	27432.00	26381.00	24951.00	26394.00	29367.00	28446.00	29200.00	26459.00	24965.00	31651.00
C25 H17 N12 O6	12547.00	10830.00	8820.00	8020.00	9023.00	7509.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
Adenine Esi- 2.9599993	35534.00	28497.00	25324.00	70486.00	16603.00	10874.00	14250.00	14334.00	15729.00	38032.00	22860.00	20429.00	43460.00	21572.00	22121.00	10282.00	16139.00	18594.00	38345.00	8407.00	19198.00	37960.00	33641.00	36131.00	16283.00
GV 150013X	20947.00	17691.00	20707.00	19902.00	19990.00	19925.00	20422.00	21256.00	19979.00	19559.00	19885.00	19845.00	20839.00	20092.00	20988.00	21344.00	21084.00	20326.00	20885.00	21219.00	21100.00	20476.00	17268.00	22833.00	22609.00
C10 H12 N3 O13	1.00	144489.00	1.00	102760.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	7661.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	18868.00	9537.00	430520.00	14531.00	1.00
C12 H15 N O4	21244.00	82769.00	17713.00	72865.00	39932.00	13712.00	25851.00	19992.00	35330.00	30151.00	28196.00	31486.00	16386.00	34118.00	14580.00	15472.00	22303.00	24082.00	10212.00	22508.00	18114.00	32640.00	53907.00	61399.00	22659.00
C5 H11 N3 O5	1.00	21647.00	7529.00	48128.00	9406.00	9766.00	1.00	19502.00	1.00	26633.00	1.00	22574.00	1.00	27500.00	1.00	20993.00	1.00	29698.00	1.00	17872.00	1.00	25873.00	10442.00	36938.00	16975.00
C13 H20 N2 O10	6456.00	19036.00	7199.00	18289.00	1.00	13706.00	8659.00	20169.00	7881.00	1.00	25819.00	14157.00	7832.00	7842.00	1.00	7577.00	13480.00	1.00	1.00	13089.00	1.00	7336.00	20556.00	11971.00	13736.00
C17 H22 N4 O5	1.00	13514.00	9275.00	10372.00	11456.00	1.00	16778.00	10406.00	32456.00	16482.00	7158.00	18103.00	17140.00	15631.00	14863.00	1.00	22380.00	14403.00	1.00	11150.00	1.00	10482.00	28914.00	27568.00	16546.00
(3S,5S)-Carbapenam-3-carboxylic acid	11429.00	166806.00	14434.00	133441.00	39455.00	15232.00	24302.00	24065.00	48099.00	34369.00	36792.00	39475.00	11810.00	45737.00	18839.00	15516.00	23195.00	34498.00	1.00	32757.00	22776.00	49988.00	74818.00	105160.00	31932.00
Isobutylglycine Esi- 3.2809987	10362.00	11491.00	16266.00	8143.00	18818.00	1.00	11224.00	1.00	14176.00	11586.00	7430.00	11468.00	1.00	14974.00	1.00	1.00	1.00	13750.00	1.00	11147.00	1.00	13235.00	10311.00	25453.00	10316.00
N-Feruloylglycine Esi- 4.5540004	15214.00	230042.00	28173.00	7727.00	7572.00	19334.00	73279.00	7486.00	47359.00	77539.00	59354.00	7765.00	27614.00	9664.00	7780.00	41529.00	8539.00	6366.00	52910.00	8431.00	74441.00	15116.00	20002.00	26274.00	14869.00
C15 H7 N2 O2 Esi- 3.009	1.00	26142.00	1.00	33556.00	13799.00	1.00	13343.00	1.00	55931.00	11304.00	11852.00	22098.00	8893.00	18546.00	1.00	1.00	11025.00	18215.00	1.00	1.00	11539.00	18020.00	59242.00	41414.00	11508.00
3-Methoxy-4-Hydroxyphenylglycol Sulfate Esi- 1.6329997	9039.00	67369.00	9271.00	61295.00	20671.00	8877.00	15744.00	14020.00	19144.00	19526.00	24143.00	20922.00	1.00	18872.00	11721.00	9682.00	13423.00	14636.00	1.00	14414.00	11376.00	18076.00	31388.00	39047.00	12935.00
C8 H6 N4 O5 S	7706.00	17897.00	7564.00	19079.00	10396.00	6922.00	11161.00	9379.00	11542.00	9317.00	13112.00	12032.00	7449.00	9863.00	9155.00	9640.00	11374.00	8209.00	11165.00	9776.00	11050.00	9783.00	11513.00	11682.00	9338.00
2-methyl-3-hydroxybutyric acid Esi- 3.5630019	19169.00	91025.00	14731.00	173056.00	37213.00	18321.00	27867.00	26852.00	29944.00	45649.00	22713.00	43369.00	19907.00	41244.00	17430.00	21773.00	42179.00	30848.00	11270.00	23772.00	28539.00	38961.00	71196.00	89958.00	24154.00
N-Acetyl-D-fucosamine	17833.00	57889.00	25763.00	51113.00	11838.00	24419.00	30943.00	37902.00	14268.00	20058.00	39795.00	26157.00	10661.00	26101.00	36145.00	32949.00	58625.00	39816.00	27216.00	18910.00	50436.00	22639.00	80704.00	45809.00	41500.00
N-Acetyl-6-O-L-fucosyl-D-glucosamine	1.00	22056.00	1.00	23228.00	7046.00	1.00	1.00	7772.00	7951.00	11049.00	9701.00	12848.00	1.00	15876.00	7096.00	6067.00	7955.00	8572.00	1.00	7652.00	7978.00	11607.00	10787.00	26773.00	8596.00
C22 H6 N2	13211.00	14130.00	12815.00	21768.00	17051.00	16246.00	15734.00	19586.00	13008.00	13767.00	14361.00	12461.00	13953.00	17977.00	13719.00	16301.00	14329.00	13430.00	12058.00	12896.00	15502.00	16949.00	17218.00	17422.00	13885.00
C9 H15 N O5 S Esi- 3.9649982	17150.00	109265.00	33485.00	52836.00	218945.00	35279.00	129928.00	23529.00	188856.00	10938.00	68788.00	8750.00	27998.00	8741.00	50650.00	16476.00	73491.00	1.00	24436.00	1.00	54701.00	1.00	115911.00	16498.00	1.00
C23 H36 N7 O6	1.00	47469.00	1.00	13724.00	1.00	1.00	10864.00	1.00	22079.00	14723.00	9120.00	15000.00	1.00	18875.00	13600.00	1.00	21330.00	10912.00	1.00	9914.00	1.00	12327.00	27806.00	37479.00	8011.00
Gentiopicrin Esi- 4.422999	1.00	76178.00	1.00	51453.00	97248.00	1.00	135943.00	1.00	256495.00	1.00	174262.00	13161.00	1.00	15603.00	1.00	1.00	19040.00	1.00	1.00	1.00	18900.00	14008.00	78421.00	32452.00	11661.00
C24 H42 N10 O6	17055.00	24849.00	15845.00	20231.00	16572.00	15470.00	16485.00	15302.00	14475.00	14392.00	15783.00	16279.00	15645.00	14915.00	14259.00	15772.00	14852.00	15365.00	14778.00	15842.00	13937.00	15674.00	20052.00	20575.00	15932.00
Spironolactone	1.00	17403.00	1.00	9653.00	11702.00	1.00	9707.00	1.00	11130.00	9804.00	12437.00	10604.00	1.00	12672.00	1.00	1.00	15794.00	7647.00	1.00	7797.00	1.00	9601.00	9484.00	24120.00	9064.00
Tyramine-O-sulfate Esi- 2.2750003	1.00	48747.00	1.00	31797.00	16184.00	1.00	22169.00	1.00	44463.00	1.00	12376.00	14120.00	1.00	14694.00	1.00	1.00	19579.00	1.00	1.00	1.00	16918.00	1.00	31353.00	26816.00	1.00
C5 H7 N3 O3	1.00	27706.00	1.00	15072.00	1.00	1.00	1.00	7475.00	1.00	9350.00	1.00	13540.00	1.00	14612.00	1.00	1.00	7557.00	9405.00	1.00	9677.00	1.00	12396.00	12752.00	26593.00	10102.00
C47 H78 N S	13092.00	13465.00	12809.00	11608.00	12982.00	12371.00	12013.00	13176.00	13647.00	13739.00	13168.00	12228.00	13751.00	13456.00	12580.00	12998.00	13259.00	12780.00	10308.00	13619.00	11228.00	9043.00	9590.00	9459.00	10563.00
Thyrotropin releasing hormone	21441.00	20624.00	20670.00	20877.00	18632.00	19818.00	19620.00	20770.00	19808.00	21143.00	19413.00	20513.00	19307.00	19925.00	20416.00	18442.00	20527.00	21683.00	23479.00	22102.00	21483.00	19597.00	20971.00	21108.00	21719.00
C17 H24 N7 O5	85227.00	196998.00	99245.00	60631.00	70769.00	13600.00	148114.00	22074.00	218183.00	35417.00	56050.00	37071.00	112355.00	39637.00	108364.00	15791.00	197459.00	24291.00	46109.00	25042.00	47128.00	19911.00	114754.00	70202.00	23729.00
C14 H22 O5	1.00	23059.00	1.00	32557.00	1.00	1.00	1.00	9944.00	9191.00	10928.00	1.00	12550.00	9277.00	14938.00	1.00	1.00	1.00	10356.00	1.00	7606.00	1.00	10702.00	31265.00	32177.00	8829.00
C13 H14 N2 O4	1.00	26705.00	1.00	16692.00	12710.00	1.00	1.00	1.00	14232.00	10822.00	1.00	11566.00	1.00	12051.00	1.00	1.00	10155.00	8685.00	1.00	7774.00	1.00	11349.00	14320.00	25909.00	8295.00
C7 H12 N4 O9	1.00	20940.00	1.00	23319.00	11257.00	1.00	1.00	1.00	8756.00	8555.00	9626.00	9111.00	1.00	9669.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9583.00	13131.00	14770.00	1.00
C9 H2 N2 O11 S2	1.00	1.00	1.00	17413.00	1.00	26954.00	7201.00	27628.00	7471.00	31153.00	1.00	24512.00	17122.00	17705.00	12704.00	26950.00	12077.00	27989.00	7761.00	25285.00	11512.00	28698.00	8876.00	15536.00	17988.00
Isradipine	1.00	24151.00	1.00	24771.00	9873.00	1.00	1.00	8557.00	9004.00	10777.00	11191.00	10551.00	1.00	11368.00	1.00	1.00	1.00	9443.00	1.00	9038.00	1.00	12114.00	13178.00	21358.00	1.00
Acronycidine Esi- 7.0590005	8269.00	16997.00	8380.00	23785.00	9721.00	7607.00	8130.00	10571.00	11676.00	15070.00	8939.00	15886.00	1.00	12291.00	1.00	1.00	9429.00	1.00	1.00	1.00	11800.00	1.00	18224.00	8362.00	1.00
C9 H8 O7 S Esi- 4.1340003	1.00	34261.00	1.00	17270.00	19235.00	1.00	12104.00	1.00	23886.00	8370.00	1.00	7622.00	7897.00	9365.00	12504.00	1.00	8128.00	1.00	1.00	1.00	10410.00	1.00	30022.00	22467.00	1.00
C33 H50 N5 O4 Esi- 14.144998	203882.00	148876.00	49378.00	165408.00	106322.00	102816.00	147570.00	140574.00	48116.00	99934.00	50938.00	48785.00	193353.00	51603.00	99742.00	141620.00	120143.00	233109.00	227840.00	138168.00	164261.00	37632.00	50551.00	132977.00	108375.00
C10 H8 N3 O7	7077.00	27118.00	1.00	20161.00	15874.00	1.00	1.00	8352.00	9956.00	8801.00	7802.00	8099.00	1.00	8337.00	1.00	1.00	8931.00	6800.00	1.00	1.00	1.00	7374.00	10476.00	15537.00	1.00
C10 H4 N2 O5 S	15887.00	14324.00	12003.00	26695.00	19221.00	26268.00	14227.00	28845.00	15993.00	24920.00	1.00	23130.00	24145.00	15260.00	21857.00	24416.00	17315.00	27550.00	12941.00	21375.00	18396.00	22402.00	13875.00	19125.00	18438.00
C8 H5 N5 O	13202.00	76328.00	14499.00	63640.00	33832.00	15019.00	19792.00	18335.00	26264.00	24935.00	26096.00	27379.00	12041.00	30816.00	15687.00	14779.00	25441.00	22549.00	10355.00	16314.00	14587.00	24417.00	39610.00	46858.00	17533.00
C12 H10 N O14 S	1.00	18071.00	1.00	24800.00	1.00	10031.00	1.00	17291.00	6734.00	16660.00	10527.00	18230.00	7424.00	13455.00	6517.00	10169.00	8387.00	15582.00	1.00	13519.00	8731.00	17649.00	6839.00	10490.00	1.00
L-Fucose Esi- 1.2319998	23088.00	147843.00	30879.00	270120.00	50143.00	27215.00	35705.00	37662.00	52874.00	40314.00	47779.00	49330.00	21099.00	38258.00	24476.00	24333.00	38196.00	30515.00	18310.00	33324.00	38506.00	43790.00	105874.00	77169.00	34513.00
Cortolone-3-glucuronide Esi- 6.1510005	49879.00	267658.00	60829.00	455823.00	136663.00	64742.00	75594.00	92965.00	78334.00	106978.00	74103.00	92569.00	46333.00	99693.00	56460.00	76220.00	76059.00	140411.00	27793.00	106323.00	52555.00	145893.00	133913.00	224294.00	91160.00
C15 H9 N6 O3	7064.00	84875.00	9849.00	53992.00	30410.00	8197.00	23334.00	15596.00	26040.00	24226.00	25182.00	24795.00	1.00	16072.00	10954.00	7816.00	14471.00	21572.00	6727.00	18712.00	10978.00	26490.00	41586.00	56899.00	9806.00
C12 H7 N S	1.00	74438.00	1.00	80260.00	13206.00	14194.00	16003.00	19424.00	22516.00	25238.00	27445.00	28305.00	1.00	32812.00	15100.00	13259.00	18329.00	20768.00	1.00	21523.00	14158.00	28433.00	34835.00	52539.00	18818.00
C10 H12 O8 S	16252.00	12295.00	15298.00	9155.00	21927.00	1.00	26462.00	1.00	19709.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9255.00	1.00	23305.00	14408.00	1.00
C22 H38 N5 O10	19999.00	21110.00	19883.00	20010.00	19386.00	20678.00	18991.00	20121.00	19483.00	20314.00	20612.00	19689.00	20939.00	20624.00	20000.00	22019.00	19459.00	19505.00	21235.00	20516.00	20620.00	20994.00	18296.00	24411.00	23000.00
7-Hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one Esi- 3.0159998	1.00	39052.00	1.00	24711.00	1.00	1.00	1.00	1.00	21892.00	1.00	19605.00	1.00	1.00	1.00	1.00	1.00	1.00	14590.00	1.00	1.00	1.00	1.00	9714.00	16010.00	1.00
C20 H26 N7 O3 Esi- 4.841	1.00	14823.00	1.00	11566.00	14206.00	1.00	1.00	1.00	7721.00	1.00	1.00	7095.00	1.00	7512.00	1.00	1.00	1.00	7631.00	1.00	1.00	1.00	9199.00	8948.00	22862.00	11788.00
C9 H4 N3 O8 S	1.00	14094.00	1.00	28624.00	1.00	1.00	1.00	8459.00	1.00	16440.00	1.00	18106.00	1.00	15257.00	1.00	7957.00	1.00	13391.00	1.00	12247.00	1.00	16366.00	16566.00	30231.00	11159.00
C13 H4 N3 O3 S	1.00	30303.00	1.00	15238.00	11868.00	1.00	15628.00	1.00	19473.00	15523.00	20060.00	19983.00	1.00	12183.00	9634.00	1.00	1.00	13716.00	1.00	12264.00	1.00	17564.00	15943.00	18159.00	12736.00
C33 H59 N16	6847.00	9716.00	9467.00	37309.00	20497.00	13025.00	6781.00	22441.00	9039.00	26788.00	1.00	27891.00	1.00	17023.00	10401.00	16521.00	15913.00	29165.00	1.00	22447.00	21018.00	28805.00	24634.00	27944.00	20958.00
C8 H4 N5 O6 S	1.00	25627.00	1.00	24461.00	8922.00	8168.00	9065.00	11680.00	12846.00	14840.00	13400.00	18470.00	7965.00	16190.00	8093.00	12496.00	11736.00	15504.00	7240.00	12091.00	15458.00	15686.00	25679.00	19309.00	14923.00
Diphenylcarbazide Esi- 5.136999	1.00	22653.00	11971.00	32651.00	19854.00	10221.00	29114.00	11852.00	23567.00	26761.00	30184.00	11186.00	24507.00	21207.00	30296.00	1.00	26918.00	23282.00	1.00	13796.00	28745.00	1.00	26226.00	21774.00	13629.00
Hydantoin-5-propionic acid Esi- 1.2410002	42081.00	34847.00	44325.00	44405.00	42945.00	39245.00	53274.00	73345.00	58471.00	43332.00	84153.00	41232.00	41337.00	72806.00	33479.00	49737.00	102380.00	71040.00	40904.00	58955.00	74982.00	65591.00	135320.00	90532.00	57569.00
Usambarensine	12882.00	89119.00	15201.00	69973.00	33373.00	7404.00	19356.00	17371.00	34467.00	26234.00	46682.00	27491.00	1.00	23748.00	21023.00	12795.00	16752.00	23429.00	1.00	19537.00	18324.00	26122.00	72039.00	50654.00	15613.00
C12 H24 O5	1.00	15245.00	1.00	13495.00	1.00	1.00	1.00	1.00	10924.00	9350.00	1.00	8978.00	1.00	10614.00	1.00	1.00	12455.00	1.00	1.00	1.00	1.00	8393.00	13326.00	25712.00	1.00
C18 H20 N4 O8 S2	1.00	24010.00	1.00	14649.00	1.00	1.00	1.00	1.00	6874.00	7416.00	6246.00	12663.00	1.00	13407.00	1.00	1.00	1.00	7999.00	1.00	1.00	9135.00	8255.00	22291.00	19076.00	6687.00
Nebularine Esi- 1.2400004	22113.00	55894.00	20950.00	40103.00	25865.00	15889.00	24460.00	28052.00	56053.00	26023.00	54914.00	37620.00	14481.00	34954.00	12270.00	25484.00	18274.00	34171.00	15311.00	30049.00	25467.00	35343.00	60301.00	55942.00	33748.00
Succinic acid semialdehyde Esi- 0.9449998	30814.00	381052.00	14992.00	140117.00	204988.00	171563.00	57214.00	88440.00	46983.00	341711.00	72692.00	230552.00	156605.00	126029.00	48109.00	146084.00	155376.00	193581.00	48637.00	226520.00	74108.00	223979.00	532370.00	338693.00	205543.00
C17 H21 N O6 S Esi- 6.529003	52755.00	516679.00	68623.00	374398.00	161048.00	57631.00	93994.00	85467.00	115901.00	101372.00	116151.00	109636.00	32390.00	103253.00	38936.00	16225.00	89228.00	22728.00	14146.00	42959.00	139666.00	55520.00	445601.00	40333.00	31292.00
C9 H4 N3 S	12734.00	15353.00	16909.00	24101.00	24999.00	1.00	16418.00	7611.00	31964.00	11778.00	13381.00	22293.00	1.00	15745.00	1.00	7001.00	6906.00	10366.00	9510.00	11182.00	15871.00	17829.00	18311.00	30763.00	14796.00
C27 H32 N O10	12564.00	14285.00	13379.00	14425.00	14703.00	14756.00	14678.00	15206.00	15913.00	17511.00	16961.00	14906.00	16886.00	18066.00	17156.00	18264.00	18644.00	17787.00	18399.00	17653.00	18168.00	19841.00	20855.00	19628.00	21476.00
Phenol Esi- 4.289001	1.00	41071.00	1.00	58028.00	9068.00	25178.00	1.00	11670.00	1.00	19975.00	1.00	19753.00	24225.00	32374.00	1.00	28219.00	18375.00	12401.00	1.00	13713.00	29916.00	19651.00	33919.00	36122.00	13016.00
2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetate Esi- 6.766002	18345.00	23974.00	14940.00	24241.00	18053.00	17525.00	18380.00	19079.00	17104.00	17262.00	15879.00	19105.00	18567.00	17379.00	17256.00	19428.00	20093.00	17375.00	17991.00	15952.00	21041.00	15801.00	27030.00	18655.00	19247.00
C9 H18 N2 O3	1.00	23072.00	1.00	17097.00	1.00	1.00	6881.00	1.00	8729.00	1.00	1.00	13260.00	1.00	18502.00	1.00	1.00	1.00	7740.00	1.00	11848.00	1.00	11882.00	10240.00	25696.00	10480.00
C15 H25 N O11	1.00	72469.00	1.00	62543.00	24371.00	1.00	16027.00	15991.00	17812.00	1.00	19096.00	16365.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	15267.00	21684.00	28511.00	1.00
C30 H32 O17	10234.00	10832.00	11884.00	10492.00	11653.00	10862.00	11572.00	11310.00	11172.00	11582.00	11430.00	9706.00	10833.00	11518.00	10742.00	11137.00	10739.00	11818.00	11377.00	12490.00	11488.00	10676.00	11856.00	10959.00	11758.00
C14 H16 N9 O4 Esi- 2.9850004	1.00	17726.00	1.00	24724.00	7886.00	1.00	1.00	1.00	9158.00	1.00	7105.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9069.00	10721.00	1.00
C43 H91 N5	19180.00	12237.00	12952.00	7077.00	16900.00	17857.00	14443.00	18703.00	12487.00	15487.00	1.00	9870.00	20823.00	6706.00	20276.00	15093.00	15297.00	16497.00	7252.00	11223.00	14061.00	12474.00	1.00	1.00	9104.00
6-Hydroxynicotinic acid	29321.00	26934.00	25120.00	23702.00	27138.00	29938.00	20041.00	30723.00	29645.00	23743.00	18099.00	21254.00	28767.00	16884.00	28048.00	22027.00	23115.00	24159.00	15034.00	15497.00	17723.00	23581.00	14955.00	43315.00	14662.00
Cyflufenamid	1.00	38507.00	1.00	33096.00	11642.00	1.00	1.00	1.00	14726.00	9388.00	11576.00	11994.00	1.00	13073.00	1.00	1.00	1.00	9968.00	1.00	8481.00	1.00	12630.00	24001.00	27940.00	9165.00
C18 H7 N6	1.00	24390.00	1.00	26540.00	14529.00	1.00	11967.00	10345.00	14865.00	14047.00	15483.00	15888.00	1.00	12955.00	1.00	1.00	10185.00	12371.00	1.00	10899.00	12487.00	15676.00	21154.00	21950.00	10727.00
4-Pyridoxic acid Esi- 0.9440001	14776.00	152002.00	17722.00	87503.00	48494.00	16059.00	50009.00	31602.00	65575.00	50758.00	72296.00	46731.00	18145.00	46914.00	24162.00	19082.00	39850.00	27517.00	29885.00	26247.00	47211.00	45254.00	106465.00	79394.00	31720.00
gamma-Thujaplicin	1.00	75492.00	19136.00	73425.00	77859.00	32683.00	89988.00	33488.00	197234.00	37055.00	141467.00	33902.00	40554.00	35788.00	113045.00	23626.00	78367.00	38816.00	1.00	29827.00	21919.00	31226.00	57818.00	56454.00	25441.00
Paeonilactone A Esi- 6.191001	11888.00	36856.00	11665.00	61350.00	20644.00	1.00	19424.00	1.00	20855.00	14916.00	18168.00	16884.00	1.00	15748.00	1.00	1.00	13415.00	13177.00	1.00	11191.00	1.00	15648.00	22280.00	1.00	1.00
Nicotianamine Esi- 3.8840008	1.00	71861.00	9205.00	43338.00	14541.00	1.00	8111.00	1.00	11907.00	11751.00	19375.00	14663.00	1.00	12181.00	8481.00	1.00	11534.00	11056.00	1.00	1.00	7725.00	12444.00	19980.00	34644.00	1.00
C35 H47 N O4 Esi- 13.718996	46977.00	27286.00	23802.00	22227.00	25617.00	28039.00	22331.00	26060.00	24895.00	26433.00	24409.00	25302.00	27246.00	24873.00	28248.00	20753.00	24633.00	22484.00	20789.00	20680.00	25710.00	22989.00	21697.00	28261.00	29954.00
C21 H30 N2 O14	19260.00	21103.00	19176.00	22379.00	17479.00	20422.00	17374.00	19281.00	20162.00	21108.00	17249.00	21136.00	18160.00	18009.00	19792.00	19275.00	18030.00	19387.00	18315.00	18418.00	17778.00	19887.00	19221.00	19351.00	19697.00
C12 H21 N14 O4	29836.00	28080.00	22458.00	34113.00	18486.00	22194.00	23283.00	38738.00	28885.00	22663.00	28591.00	28119.00	24940.00	25359.00	29445.00	23380.00	22152.00	28445.00	21335.00	23781.00	23857.00	23745.00	21977.00	22958.00	28344.00
C12 H2 N2 O13 S2	1.00	1.00	1.00	11880.00	1.00	17484.00	1.00	17589.00	6667.00	19377.00	1.00	16105.00	11100.00	9795.00	7269.00	17681.00	6869.00	15951.00	1.00	16868.00	7433.00	17421.00	1.00	9653.00	9881.00
C9 H9 N2 O13	1.00	15172.00	1.00	20190.00	1.00	1.00	1.00	11526.00	1.00	14716.00	1.00	16894.00	1.00	19098.00	1.00	10944.00	11741.00	8750.00	1.00	10477.00	8391.00	16925.00	18952.00	22513.00	13098.00
Candimine	1.00	29313.00	1.00	22595.00	9425.00	1.00	6611.00	6248.00	8385.00	8125.00	10508.00	8964.00	1.00	9317.00	1.00	1.00	1.00	7171.00	1.00	6767.00	1.00	9442.00	16291.00	19250.00	1.00
C11 H13 N7	12915.00	27128.00	14066.00	34441.00	40546.00	14412.00	33993.00	24037.00	47173.00	26802.00	44021.00	31232.00	14025.00	25794.00	19564.00	16210.00	36819.00	28840.00	11681.00	25392.00	23500.00	32859.00	21884.00	34046.00	23210.00
Felbamate monocarboxylate Esi- 2.9630003	1.00	16052.00	1.00	24709.00	11375.00	1.00	1.00	7564.00	1.00	7708.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	12819.00	1.00
Aureothin	23659.00	22995.00	24506.00	24168.00	24581.00	22715.00	21901.00	22913.00	24455.00	22973.00	23784.00	23568.00	24153.00	23786.00	25071.00	31173.00	22700.00	23607.00	24830.00	21887.00	22780.00	23825.00	24561.00	23369.00	22981.00
Sebacic acid Esi- 4.3809986	1.00	48820.00	1.00	19956.00	1.00	8059.00	1.00	21697.00	1.00	29838.00	15025.00	35923.00	7890.00	32778.00	9442.00	17701.00	21835.00	23541.00	1.00	20988.00	10102.00	28561.00	39488.00	57616.00	24426.00
Dihydroxyphenylacetic acid	1.00	111087.00	1.00	68029.00	31883.00	18787.00	1.00	38863.00	22641.00	56391.00	17577.00	56526.00	49909.00	68737.00	18448.00	27435.00	24842.00	47364.00	1.00	46948.00	57791.00	56482.00	113345.00	143556.00	41727.00
podocarpic acid	1.00	17061.00	1.00	16823.00	7531.00	1.00	1.00	6837.00	7803.00	9330.00	10301.00	10826.00	1.00	12751.00	1.00	7537.00	1.00	8960.00	1.00	8566.00	1.00	9482.00	11854.00	23380.00	11901.00
C21 H28 N7 O3 Esi- 4.4750004	15296.00	10487.00	13723.00	20154.00	26099.00	17294.00	20266.00	19556.00	21005.00	20796.00	24937.00	21989.00	11896.00	24122.00	13873.00	19360.00	14907.00	7238.00	8735.00	24730.00	12428.00	7149.00	22746.00	9606.00	22534.00
C14 H10 N6 Esi- 3.993	1.00	21643.00	1.00	16662.00	30769.00	1.00	12522.00	1.00	20887.00	1.00	20218.00	1.00	1.00	10973.00	1.00	1.00	10476.00	1.00	1.00	1.00	1.00	1.00	16817.00	25377.00	1.00
Fibrin	7718.00	22080.00	9136.00	12646.00	17534.00	17179.00	8358.00	22589.00	11381.00	23861.00	1.00	16914.00	10330.00	17398.00	11941.00	13592.00	17092.00	12488.00	1.00	10796.00	17274.00	13661.00	12816.00	26810.00	11528.00
C5 H6 O7	7599.00	11386.00	8067.00	14206.00	14337.00	1.00	17856.00	14832.00	24090.00	1.00	23269.00	13832.00	18321.00	1.00	15970.00	1.00	14479.00	1.00	19649.00	1.00	17883.00	8005.00	1.00	1.00	7998.00
C5 H7 O2	23618.00	19802.00	22549.00	28220.00	26065.00	21555.00	24410.00	23061.00	24053.00	21103.00	25112.00	19261.00	25000.00	17651.00	23394.00	21013.00	20714.00	25116.00	23863.00	20822.00	22865.00	19541.00	15745.00	18498.00	19966.00
Hydrouracil (Dihydrothymine) Esi- 0.9309999	176027.00	290502.00	221307.00	369542.00	289077.00	140885.00	171330.00	147020.00	157852.00	195142.00	132642.00	148702.00	200648.00	185808.00	161267.00	103558.00	202440.00	143332.00	84637.00	123966.00	106838.00	121952.00	167991.00	198961.00	108731.00
3,4-Dihydroxyphenylglycol O-sulfate Esi- 4.598	1.00	17996.00	1.00	22149.00	18500.00	1.00	1.00	8134.00	1.00	11594.00	8383.00	14577.00	1.00	19156.00	1.00	10490.00	21124.00	8363.00	10970.00	7877.00	18378.00	14820.00	22410.00	27198.00	15071.00
Quinoline-3,4-diol	13778.00	33705.00	14913.00	25128.00	32274.00	7038.00	20704.00	8274.00	19364.00	8868.00	17954.00	10283.00	13566.00	11568.00	13825.00	10338.00	10850.00	10190.00	1.00	8765.00	10185.00	8177.00	20416.00	13056.00	8930.00
C7 H8 N O7 S2	16982.00	1.00	15032.00	8559.00	14401.00	15226.00	16387.00	19114.00	24362.00	14516.00	11617.00	12659.00	18059.00	11206.00	17143.00	21142.00	15899.00	20764.00	13853.00	21573.00	21802.00	19961.00	1.00	1.00	1.00
C32 H53 N O13 S	1.00	22626.00	1.00	14428.00	1.00	1.00	1.00	1.00	7121.00	9129.00	6584.00	12770.00	1.00	15318.00	1.00	1.00	6741.00	1.00	1.00	1.00	1.00	10265.00	12944.00	23069.00	7066.00
Ludovicin A	1.00	14518.00	1.00	23616.00	17439.00	1.00	1.00	1.00	9156.00	12505.00	1.00	11747.00	7589.00	11543.00	1.00	1.00	1.00	8690.00	8892.00	6874.00	14155.00	14473.00	31484.00	30995.00	8630.00
C9 H11 N O5 S Esi- 4.541999 :117	1.00	80635.00	1.00	74159.00	28494.00	10114.00	15185.00	12335.00	15192.00	18222.00	14226.00	19517.00	8147.00	24219.00	10157.00	18872.00	22361.00	23783.00	28432.00	18559.00	65031.00	28953.00	98874.00	52503.00	16464.00
C8 H11 N5 O6	1.00	41193.00	1.00	21412.00	8587.00	1.00	10775.00	1.00	24048.00	1.00	30643.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	24760.00	16763.00	1.00
C3 H10 N3 O4	96436.00	98505.00	100979.00	159037.00	130929.00	83545.00	58962.00	102941.00	159898.00	107975.00	218075.00	100315.00	124002.00	109795.00	111753.00	67186.00	138147.00	74863.00	68102.00	77514.00	80682.00	93738.00	95485.00	79186.00	82252.00
C12 H11 N2 O2 S	1.00	104733.00	1.00	16645.00	1.00	75326.00	1.00	103655.00	1.00	89726.00	9335.00	118120.00	165033.00	117126.00	126923.00	148516.00	42806.00	77295.00	94026.00	129354.00	193274.00	110351.00	215683.00	180489.00	143784.00
C6 H7 N5 O6	12591.00	51132.00	17836.00	12803.00	21673.00	21819.00	17663.00	19958.00	15236.00	23167.00	11009.00	17838.00	22222.00	17044.00	19149.00	20920.00	24447.00	24930.00	10689.00	22189.00	16196.00	15079.00	24377.00	7636.00	19627.00
Catalposide Esi- 5.8560014	1.00	29840.00	1.00	38868.00	1.00	20522.00	1.00	34863.00	1.00	48278.00	1.00	46499.00	30019.00	55968.00	21455.00	23453.00	1.00	36690.00	12034.00	38269.00	28696.00	49851.00	82087.00	100818.00	34038.00
C16 H14 N11 O6	13321.00	22357.00	7881.00	21492.00	8029.00	1.00	1.00	9248.00	10652.00	11570.00	12942.00	7024.00	1.00	10619.00	1.00	1.00	1.00	8084.00	1.00	9781.00	1.00	13005.00	18668.00	22117.00	7293.00
C32 H12 N4 O	1.00	24212.00	1.00	19561.00	8378.00	1.00	1.00	1.00	6526.00	1.00	6610.00	6277.00	1.00	7391.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	6565.00	10445.00	13515.00	1.00
Testosterone sulfate Esi- 5.722 :121	1.00	13294.00	1.00	19278.00	1.00	13581.00	1.00	22078.00	1.00	35920.00	1.00	26279.00	32122.00	52346.00	1.00	15842.00	1.00	26127.00	10321.00	24976.00	27389.00	41451.00	43787.00	72584.00	25070.00
19-Hydroxytetrangulol	1.00	20028.00	1.00	21428.00	13313.00	10497.00	1.00	12346.00	1.00	1.00	16605.00	13979.00	1.00	14109.00	1.00	1.00	1.00	13232.00	1.00	1.00	1.00	1.00	14224.00	16579.00	1.00
Aspidinol Esi- 6.791997	1.00	41111.00	18074.00	52770.00	35508.00	31404.00	25910.00	31542.00	33251.00	34133.00	19426.00	30833.00	29784.00	34625.00	104335.00	23289.00	69768.00	21223.00	1.00	29827.00	16415.00	30945.00	34018.00	54670.00	25441.00
C10 H20 O4 Esi- 6.445002	1.00	1.00	1.00	16747.00	1.00	9493.00	14492.00	11590.00	12512.00	22450.00	1.00	21833.00	9069.00	25022.00	12286.00	12396.00	15141.00	19846.00	1.00	17817.00	1.00	21264.00	1.00	47483.00	16925.00
C16 H20 N18 O4	10328.00	12019.00	10344.00	9717.00	11388.00	10936.00	9923.00	12052.00	10090.00	11104.00	12118.00	11424.00	10607.00	11853.00	11880.00	11927.00	11819.00	11239.00	11136.00	12751.00	10860.00	11627.00	10547.00	10919.00	10519.00
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic a Esi- 6.8529997	1.00	26829.00	1.00	18513.00	12119.00	1.00	7071.00	1.00	11802.00	1.00	10093.00	8157.00	1.00	11013.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	8597.00	9366.00	19865.00	1.00
C16 H16 N4 O6	1.00	12234.00	10325.00	16842.00	11375.00	1.00	1.00	1.00	1.00	1.00	1.00	9752.00	1.00	12377.00	1.00	1.00	6692.00	1.00	1.00	1.00	1.00	9858.00	7232.00	20993.00	9702.00
Nigakihemiacetal A Esi- 6.5299993 :123	17835.00	74214.00	23494.00	120562.00	39117.00	22852.00	29663.00	37276.00	25093.00	41340.00	34518.00	33978.00	17871.00	33695.00	22514.00	36516.00	29301.00	38481.00	10443.00	36432.00	20932.00	59401.00	39631.00	53870.00	41049.00
C10 H20 O7 Esi- 3.143999	85729.00	237759.00	157391.00	60706.00	177604.00	45302.00	98686.00	97228.00	150629.00	162732.00	40549.00	161394.00	68800.00	176972.00	63142.00	90484.00	123904.00	137186.00	60947.00	132108.00	157391.00	174061.00	320528.00	334533.00	143765.00
C13 H4 N2 O4	1.00	23593.00	1.00	39822.00	10809.00	1.00	1.00	14241.00	11793.00	18209.00	9686.00	21308.00	1.00	13496.00	1.00	8896.00	9847.00	18520.00	1.00	11363.00	1.00	20511.00	21624.00	36118.00	15234.00
(6S)-dehydrovomifoliol	21565.00	22741.00	18915.00	20756.00	20626.00	20960.00	21666.00	20819.00	22138.00	21585.00	20683.00	23289.00	20817.00	21096.00	19818.00	18869.00	18812.00	23370.00	22478.00	20378.00	19277.00	19336.00	20090.00	18556.00	21367.00
trans-4-Hydroxycyclohexanecarboxylate Esi- 4.4079995	1.00	34303.00	1.00	46807.00	16375.00	1.00	14126.00	1.00	16737.00	19925.00	11524.00	16295.00	13066.00	23628.00	11909.00	1.00	18607.00	8790.00	1.00	1.00	11929.00	1.00	31388.00	26364.00	1.00
C10 H14 O11	1.00	23102.00	1.00	31108.00	9139.00	1.00	1.00	8056.00	6877.00	8765.00	7543.00	9543.00	1.00	9609.00	1.00	1.00	6461.00	6068.00	1.00	1.00	6507.00	8569.00	10162.00	15319.00	1.00
C21 H13 N13 O9	7810.00	9921.00	7346.00	8811.00	23756.00	1.00	12001.00	1.00	8258.00	1.00	7573.00	1.00	6227.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	7538.00	1.00	1.00
Dyphylline Esi- 0.96500003	27536.00	83674.00	42650.00	20629.00	90300.00	10155.00	58170.00	38672.00	101436.00	62969.00	75595.00	105901.00	21326.00	137628.00	38463.00	42451.00	65071.00	39381.00	47287.00	40623.00	70412.00	97603.00	119931.00	153019.00	95773.00
C5 H6 N5 O4 Esi- 1.0769998	171015.00	120623.00	119699.00	147199.00	1.00	9052.00	24806.00	59928.00	46837.00	86921.00	36945.00	109157.00	20667.00	64168.00	34902.00	40094.00	53204.00	68789.00	14995.00	60169.00	30207.00	105710.00	70682.00	191521.00	80636.00
Saccharin Esi- 4.732001	1.00	20272.00	1.00	20663.00	10978.00	1.00	1.00	16067.00	11298.00	9336.00	12236.00	8011.00	1.00	9592.00	1.00	1.00	6901.00	7196.00	1.00	9343.00	1.00	11012.00	18858.00	22764.00	6560.00
C28 H38 N14 O7 Esi- 12.799002	12246.00	30396.00	66233.00	11132.00	26857.00	13220.00	23332.00	13664.00	36543.00	36344.00	11320.00	27822.00	10053.00	17634.00	7776.00	27152.00	40370.00	36223.00	30699.00	21785.00	36823.00	36678.00	50994.00	19266.00	33053.00
2-Oxo-4E-hexenoic acid Esi- 4.2929997	19398.00	26957.00	18506.00	28295.00	41454.00	24286.00	15028.00	21040.00	17940.00	19801.00	21483.00	13876.00	22499.00	9703.00	21287.00	12251.00	17543.00	18774.00	1.00	10104.00	13451.00	11072.00	25626.00	16553.00	8457.00
C16 H18 N10 O4	1.00	1.00	1.00	262187.00	1.00	1.00	1.00	218110.00	1.00	334379.00	1.00	1.00	1.00	1.00	1.00	1.00	44134.00	249269.00	73097.00	1.00	172921.00	325157.00	1.00	1.00	1.00
3-Sulfomuconate	16609.00	16129.00	19463.00	14790.00	22679.00	21110.00	16872.00	15201.00	20786.00	12340.00	9961.00	14520.00	17053.00	13161.00	22867.00	11944.00	12045.00	1.00	23243.00	15239.00	24219.00	29317.00	19170.00	16777.00	16460.00
Dihydrolipoamide	9099.00	28264.00	13257.00	19231.00	20658.00	11627.00	1.00	15028.00	1.00	14294.00	1.00	13072.00	7906.00	16008.00	14390.00	13873.00	18236.00	22719.00	1.00	11541.00	6869.00	16105.00	12964.00	27140.00	12459.00
5-Hydroxyvalproic acid Esi- 5.4969997	1.00	35421.00	1.00	64288.00	16963.00	13025.00	25317.00	20051.00	37175.00	28519.00	1.00	38579.00	14128.00	38062.00	19767.00	18714.00	35103.00	29946.00	1.00	26441.00	1.00	40064.00	31392.00	70370.00	28641.00
C10 H13 N11 O5	1.00	1.00	1.00	16729.00	7429.00	1.00	1.00	6690.00	8221.00	1.00	7206.00	12365.00	1.00	7377.00	1.00	1.00	1.00	1.00	1.00	1.00	7540.00	1.00	25815.00	7679.00	1.00
D-Alanine Esi- 1.243	43182.00	81996.00	45915.00	81384.00	89053.00	34345.00	43619.00	38052.00	42741.00	56776.00	27727.00	43978.00	57296.00	42176.00	52664.00	50653.00	33257.00	36381.00	29869.00	42743.00	42093.00	48915.00	51009.00	56792.00	45313.00
C8 H7 N O5 S Esi- 3.9240015	1.00	62017.00	1.00	43339.00	15139.00	1.00	11799.00	11976.00	12969.00	16801.00	14679.00	20286.00	1.00	20285.00	13676.00	1.00	31052.00	11981.00	26167.00	11721.00	56074.00	15730.00	94690.00	30328.00	14840.00
4,4'-Sulfonyldiphenol	1.00	16198.00	8771.00	21147.00	12056.00	8356.00	8371.00	9857.00	9727.00	13126.00	10166.00	12394.00	1.00	13474.00	9087.00	9143.00	8466.00	11041.00	1.00	9694.00	9091.00	13267.00	12501.00	18758.00	10078.00
C14 H18 N4 O10 S	1.00	9217.00	1.00	11843.00	1.00	1.00	1.00	1.00	8584.00	1.00	9007.00	7523.00	1.00	7600.00	6409.00	1.00	6591.00	10508.00	1.00	8194.00	7508.00	11835.00	16729.00	18837.00	8448.00
Musk ambrette	1.00	20505.00	1.00	10748.00	13825.00	1.00	12165.00	1.00	21071.00	1.00	12043.00	1.00	1.00	1.00	8626.00	1.00	16245.00	1.00	1.00	1.00	1.00	1.00	17069.00	10519.00	1.00
C19 H28 N7 O5	1.00	13460.00	1.00	8608.00	9162.00	1.00	12052.00	1.00	11466.00	12244.00	8214.00	12895.00	7413.00	12402.00	10130.00	1.00	16788.00	1.00	1.00	1.00	1.00	8272.00	8540.00	19577.00	1.00
C19 H12 N8 O13	1.00	10834.00	1.00	14150.00	1.00	19509.00	1.00	10342.00	1.00	12957.00	1.00	1.00	9636.00	1.00	9507.00	10103.00	7507.00	10199.00	1.00	1.00	1.00	1.00	1.00	8249.00	1.00
Costatol Esi- 0.8519998	117720.00	10732.00	72876.00	29731.00	94482.00	72848.00	64293.00	55213.00	61995.00	37192.00	28993.00	28088.00	89817.00	23524.00	100898.00	46212.00	76113.00	63331.00	61681.00	34370.00	65915.00	29636.00	18437.00	20783.00	33638.00
C17 H30 N4 O13 S	21381.00	1.00	20030.00	19854.00	1.00	20062.00	21230.00	21998.00	28417.00	19466.00	32042.00	1.00	30900.00	35053.00	22995.00	20674.00	35153.00	1.00	21298.00	31556.00	20378.00	38426.00	34880.00	35239.00	33854.00
C25 H37 N8 O2	1.00	26443.00	1.00	26032.00	1.00	1.00	1.00	1.00	12751.00	12655.00	1.00	11899.00	1.00	14261.00	1.00	1.00	1.00	7525.00	1.00	1.00	1.00	10380.00	13919.00	25588.00	1.00
4-Nitrophenol-alpha-D-galactopyranoside	1.00	24571.00	1.00	22070.00	7527.00	1.00	1.00	6851.00	1.00	10919.00	1.00	12635.00	1.00	19314.00	1.00	1.00	1.00	10285.00	1.00	8950.00	10923.00	15002.00	26656.00	40356.00	10245.00
C27 H44 O11 Esi- 5.8939986	11135.00	92394.00	17268.00	24905.00	41305.00	20367.00	27013.00	40900.00	32332.00	55096.00	30976.00	51696.00	10364.00	46137.00	14561.00	20990.00	21172.00	36140.00	9329.00	36477.00	21651.00	6721.00	66166.00	119429.00	29982.00
C5 H6 O5 S	11168.00	23188.00	13260.00	20859.00	22159.00	1.00	10778.00	8005.00	15826.00	10290.00	11778.00	10506.00	1.00	12020.00	6681.00	8125.00	7467.00	10445.00	1.00	8338.00	7670.00	9846.00	15644.00	18458.00	9299.00
3-Butynoate Esi- 0.9440001	94043.00	222247.00	48870.00	183944.00	65989.00	124815.00	72472.00	142054.00	75490.00	175899.00	154016.00	47654.00	96463.00	170635.00	101312.00	130090.00	125094.00	115040.00	103706.00	176865.00	144415.00	165142.00	47607.00	1.00	26443.00
C13 H11 O4	1.00	8742.00	1.00	20222.00	1.00	1.00	1.00	1.00	1.00	14557.00	1.00	9136.00	1.00	9876.00	1.00	1.00	7143.00	1.00	1.00	1.00	7512.00	11297.00	1.00	12209.00	1.00
N2-(D-1-Carboxyethyl)-L-lysine	1.00	34045.00	1.00	13025.00	11042.00	1.00	1.00	7756.00	7876.00	10629.00	1.00	11236.00	1.00	15020.00	8011.00	6661.00	14221.00	9403.00	1.00	8512.00	7695.00	1.00	22422.00	20618.00	6728.00
Coronafacic acid	13600.00	12623.00	12757.00	13605.00	12505.00	14245.00	11520.00	11388.00	12382.00	11665.00	14405.00	12794.00	13149.00	11913.00	13873.00	12231.00	12057.00	12779.00	14280.00	10721.00	12990.00	12533.00	12954.00	14375.00	12975.00
C13 H10 N2 O S	9439.00	26791.00	9617.00	29165.00	20223.00	1.00	11393.00	10069.00	12982.00	16911.00	9977.00	16810.00	8510.00	17735.00	7055.00	8930.00	12301.00	14930.00	1.00	13400.00	9755.00	15225.00	22353.00	33778.00	15481.00
Dimethyl adipate Esi- 3.335999	1.00	54398.00	1.00	35558.00	22038.00	1.00	11506.00	10227.00	21924.00	13708.00	12851.00	14516.00	1.00	18863.00	7735.00	1.00	16742.00	10831.00	1.00	11351.00	11113.00	15504.00	36702.00	42948.00	11224.00
C30 H38 N6 O Esi- 13.718996	70345.00	70800.00	67039.00	70323.00	60078.00	63495.00	43164.00	65450.00	61705.00	67045.00	71037.00	65501.00	67876.00	64272.00	65158.00	60399.00	71828.00	66923.00	61204.00	62283.00	63984.00	68117.00	61237.00	68148.00	65045.00
Furcatin	11312.00	29934.00	12227.00	19707.00	11429.00	1.00	19481.00	1.00	29912.00	19772.00	1.00	26578.00	15307.00	30394.00	14919.00	1.00	22740.00	1.00	1.00	1.00	1.00	20977.00	18094.00	54218.00	1.00
C32 H42 O3	93862.00	81388.00	90736.00	83287.00	81286.00	64826.00	71176.00	75584.00	77278.00	92846.00	80889.00	77439.00	92292.00	60341.00	83413.00	89807.00	65877.00	79741.00	70671.00	85981.00	77116.00	66169.00	92100.00	89726.00	74091.00
Botrydial	21972.00	22648.00	20135.00	20583.00	21159.00	22726.00	21883.00	17758.00	21701.00	21907.00	21766.00	21448.00	24024.00	20778.00	22887.00	21782.00	23119.00	20919.00	23640.00	23146.00	23401.00	22187.00	23357.00	22678.00	20151.00
C9 H8 N5 O9 S	1.00	1.00	1.00	11470.00	14217.00	1.00	1.00	1.00	1.00	13498.00	1.00	11082.00	1.00	9733.00	1.00	1.00	41834.00	1.00	22850.00	1.00	14847.00	10989.00	16372.00	10452.00	1.00
C24 H18 N20 O2	1.00	11083.00	1.00	17218.00	1.00	8805.00	1.00	14012.00	1.00	16968.00	1.00	13979.00	1.00	7642.00	1.00	1.00	1.00	1.00	1.00	6264.00	1.00	9851.00	1.00	14990.00	1.00
C10 H6 N O10 S	20157.00	11253.00	13868.00	41371.00	20222.00	51133.00	18898.00	60715.00	19947.00	67368.00	8625.00	56385.00	37344.00	36577.00	28664.00	59232.00	29406.00	58458.00	15996.00	58847.00	26329.00	60240.00	21041.00	36514.00	38204.00
C15 H20 N7 O4 Esi- 3.9950006	1.00	120321.00	1.00	77611.00	1.00	22916.00	1.00	47012.00	1.00	71111.00	1.00	74148.00	38360.00	97593.00	33427.00	43987.00	28612.00	69329.00	16375.00	58512.00	43365.00	89551.00	155463.00	187320.00	60041.00
C22 H50 N18 O	19194.00	1.00	18397.00	19560.00	20395.00	21415.00	20431.00	19930.00	21670.00	21613.00	20637.00	1.00	22742.00	22859.00	23431.00	24605.00	24082.00	22691.00	21471.00	23294.00	22220.00	22734.00	22391.00	20949.00	22524.00
Paeonolide Esi- 5.32	1.00	67796.00	1.00	72172.00	20999.00	1.00	1.00	1.00	1.00	7817.00	9327.00	11544.00	1.00	12704.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	7874.00	36314.00	25502.00	1.00
C31 H25 N2 O	1.00	14516.00	1.00	21711.00	1.00	1.00	1.00	1.00	1.00	6782.00	1.00	1.00	1.00	9591.00	1.00	9731.00	1.00	9286.00	1.00	9612.00	1.00	12697.00	1.00	12392.00	10779.00
5-(3'-Carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate	1.00	22902.00	1.00	21787.00	11826.00	1.00	7858.00	1.00	13020.00	7939.00	11317.00	9971.00	1.00	11918.00	1.00	1.00	8341.00	1.00	1.00	1.00	1.00	8360.00	12987.00	13271.00	7153.00
C9 H2 N2 O10 S3	11910.00	1.00	8782.00	12700.00	11750.00	19468.00	10838.00	17144.00	13028.00	13113.00	6220.00	11073.00	18846.00	9595.00	18893.00	14890.00	15962.00	18373.00	11307.00	12447.00	14937.00	11252.00	8173.00	10051.00	11273.00
C14 H23 N10 O5	1.00	10473.00	1.00	12147.00	6707.00	1.00	1.00	1.00	7479.00	1.00	1.00	6106.00	1.00	6243.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	7533.00	5906.00	18092.00	1.00
C6 H12 N10 O	1.00	23911.00	1.00	21093.00	7849.00	1.00	1.00	1.00	8361.00	10999.00	1.00	12067.00	1.00	14300.00	1.00	1.00	7780.00	9312.00	1.00	12362.00	8361.00	12234.00	10297.00	22049.00	9694.00
C7 H6 N3 O7 S	16547.00	21288.00	7378.00	7000.00	1.00	1.00	1.00	1.00	11459.00	8010.00	1.00	10602.00	1.00	10329.00	1.00	1.00	1.00	1.00	1.00	8133.00	7719.00	9669.00	15809.00	16832.00	6559.00
C16 H24 N O20	15232.00	13306.00	14139.00	14995.00	13111.00	11749.00	9437.00	10981.00	11033.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
C14 H4 N3 O5 S	18609.00	17455.00	19835.00	26802.00	24056.00	18553.00	16169.00	16936.00	16832.00	18277.00	16335.00	16849.00	16483.00	19711.00	20091.00	15370.00	19352.00	19849.00	9996.00	15714.00	18968.00	16166.00	9883.00	19468.00	17653.00
C28 H33 N21	1.00	21579.00	1.00	12639.00	1.00	1.00	1.00	1.00	9296.00	9533.00	6878.00	10696.00	1.00	13172.00	1.00	1.00	7310.00	1.00	1.00	1.00	1.00	8821.00	13186.00	18107.00	1.00
C34 H70 N19	15376.00	14633.00	14290.00	14684.00	15487.00	13581.00	14374.00	14495.00	15682.00	15822.00	15360.00	14978.00	14340.00	14083.00	14617.00	14986.00	14716.00	13129.00	12469.00	14321.00	12364.00	12704.00	11937.00	12313.00	13505.00
Dimethyl suberate Esi- 6.796998	33264.00	107336.00	27382.00	178281.00	50305.00	38816.00	49750.00	48659.00	63774.00	64243.00	49948.00	69933.00	41524.00	71691.00	43359.00	49756.00	59277.00	69585.00	28708.00	62609.00	41396.00	81232.00	72371.00	166095.00	75836.00
3-Oxovalproic acid Esi- 4.541	1.00	27389.00	1.00	12243.00	1.00	1.00	1.00	1.00	13611.00	12955.00	12752.00	13067.00	7087.00	21083.00	8671.00	1.00	13171.00	13602.00	1.00	1.00	1.00	17100.00	1.00	42856.00	13849.00
Dopamine 3-O-sulfate Esi- 2.324 :139	43611.00	257755.00	53340.00	164986.00	126008.00	63301.00	112537.00	98873.00	200929.00	154683.00	69519.00	185328.00	70045.00	199188.00	128205.00	76556.00	145329.00	124419.00	36913.00	121975.00	100851.00	148766.00	196132.00	276023.00	100608.00
Carnosine	19818.00	104974.00	17034.00	85862.00	35860.00	14467.00	31707.00	17316.00	44132.00	17903.00	45549.00	36068.00	1.00	23956.00	29928.00	18500.00	30849.00	17193.00	25001.00	19227.00	25989.00	30023.00	44575.00	69698.00	24510.00
C6 H8 N3 O5 Esi- 1.2599995	20027.00	65870.00	31852.00	64138.00	1.00	53815.00	30364.00	63988.00	59725.00	56263.00	29555.00	67237.00	29434.00	59574.00	66627.00	67434.00	51675.00	48136.00	41205.00	57589.00	63629.00	53494.00	52435.00	67378.00	61113.00
5S-Hp-18R-HEPE	8970.00	45499.00	1.00	56152.00	9560.00	1.00	1.00	9732.00	1.00	10619.00	9811.00	1.00	7445.00	13627.00	7352.00	13244.00	1.00	12343.00	1.00	11718.00	1.00	13669.00	1.00	15383.00	14914.00
C11 H8 N7 O2	1.00	68858.00	8721.00	71986.00	22883.00	7980.00	17887.00	11428.00	31283.00	14624.00	27247.00	19297.00	1.00	16646.00	7521.00	10111.00	11507.00	15854.00	7042.00	10553.00	16607.00	15767.00	53902.00	33842.00	9171.00
C6 H3 N2 O5	7180.00	7876.00	9522.00	9029.00	1.00	8227.00	8110.00	8617.00	5862.00	7301.00	6854.00	9556.00	10894.00	6273.00	12324.00	8326.00	9641.00	1.00	12634.00	6415.00	14895.00	1.00	14621.00	6585.00	9571.00
C20 H4 O6	26193.00	27648.00	21796.00	55540.00	29735.00	37838.00	23176.00	40864.00	21662.00	49779.00	16457.00	44896.00	29485.00	36340.00	33339.00	37003.00	35384.00	46609.00	12540.00	42597.00	28857.00	45052.00	29199.00	49166.00	28066.00
C34 H57 N8 O2 Esi- 17.429995	61207.00	66017.00	62521.00	65486.00	62798.00	62666.00	65465.00	64879.00	63803.00	70403.00	67244.00	66152.00	70532.00	66767.00	67808.00	72261.00	69512.00	69335.00	67610.00	69787.00	68876.00	70263.00	74094.00	71333.00	73044.00
C10 H12 O6 S Esi- 4.710001	59718.00	610555.00	48774.00	354696.00	57306.00	13964.00	19036.00	33042.00	19643.00	54040.00	15808.00	83088.00	11993.00	86128.00	58228.00	38831.00	46292.00	30016.00	13926.00	32626.00	51530.00	61419.00	563083.00	146633.00	44553.00
3-Hydroxydodecanedioic acid Esi- 6.6109996	1.00	13342.00	1.00	10435.00	1.00	1.00	1.00	10239.00	24574.00	18306.00	1.00	18967.00	1.00	20119.00	9309.00	1.00	16549.00	13191.00	1.00	12368.00	1.00	14353.00	8840.00	64797.00	11968.00
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose Esi- 3.8069997	1.00	23132.00	8639.00	15499.00	11951.00	1.00	11052.00	1.00	19940.00	12246.00	12638.00	12936.00	1.00	1.00	1.00	1.00	13690.00	1.00	1.00	9458.00	1.00	1.00	17961.00	9762.00	1.00
C6 H7 N O5 S	8636.00	92851.00	40137.00	59616.00	93611.00	19386.00	71501.00	23973.00	29276.00	25512.00	1.00	24117.00	13959.00	35891.00	16785.00	13393.00	21972.00	17572.00	15903.00	27015.00	43101.00	33775.00	66701.00	54293.00	20475.00
C9 H10 O7 S Esi- 3.3799994	1.00	25275.00	18254.00	141540.00	36904.00	1.00	52146.00	11238.00	57161.00	34093.00	52974.00	60158.00	1.00	64451.00	1.00	14614.00	16037.00	50827.00	21882.00	37302.00	47465.00	43342.00	93202.00	84622.00	37545.00
Diphenylcarbazide Esi- 5.4150004	1.00	51539.00	1.00	33018.00	1.00	1.00	1.00	23052.00	1.00	39762.00	1.00	41627.00	1.00	46250.00	1.00	17790.00	33440.00	27887.00	1.00	23907.00	1.00	41165.00	1.00	72130.00	34209.00
1-methylhistidine Esi- 0.90800047	16951.00	68170.00	23272.00	55956.00	37665.00	25892.00	13912.00	13939.00	35252.00	36440.00	15697.00	14331.00	8869.00	46205.00	21977.00	24756.00	34290.00	33556.00	7896.00	28549.00	8138.00	34208.00	35603.00	53868.00	36758.00
?-Glutamyl-?-aminobutyraldehyde Esi- 3.1060004	1.00	103079.00	1.00	58390.00	24617.00	1.00	1.00	20624.00	14566.00	32624.00	1.00	35197.00	10780.00	39661.00	18410.00	16203.00	29136.00	30834.00	1.00	25962.00	19760.00	30182.00	33237.00	77168.00	25348.00
C18 H26 N4 O20	1.00	1.00	1.00	7947.00	1.00	1.00	1.00	1.00	1.00	11352.00	1.00	11203.00	1.00	13085.00	1.00	1.00	1.00	9608.00	1.00	9112.00	1.00	12053.00	15718.00	21280.00	1.00
4-Nitroaniline Esi- 2.9810007	24721.00	1255436.00	138508.00	464721.00	206998.00	114533.00	361115.00	142379.00	330200.00	424461.00	598721.00	447420.00	248422.00	163695.00	369122.00	278076.00	368614.00	177091.00	79722.00	154990.00	129441.00	211112.00	516072.00	294699.00	159439.00
Oxmetidine Esi- 5.7319984	10083.00	71959.00	12052.00	89330.00	37942.00	9041.00	27591.00	11193.00	40982.00	11284.00	31025.00	14975.00	11909.00	30789.00	13897.00	7879.00	17306.00	9556.00	32046.00	1.00	185653.00	8932.00	532602.00	28531.00	7763.00
9-Bromo-16alpha-methyl-pregn-4-ene-3,11,20-trione	13225.00	35398.00	7881.00	34413.00	10376.00	1.00	9713.00	11872.00	12377.00	16327.00	16603.00	14328.00	1.00	19564.00	1.00	8379.00	12896.00	8650.00	1.00	12691.00	8132.00	18731.00	21058.00	33805.00	14927.00
C30 H41 N14 O6	13465.00	9986.00	11787.00	11317.00	11597.00	10625.00	20091.00	9353.00	10562.00	10162.00	10834.00	9709.00	9008.00	9818.00	9864.00	10762.00	9150.00	8945.00	10563.00	9920.00	8970.00	9743.00	9902.00	10133.00	9728.00
C6 H14 N9 O2	1.00	28106.00	1.00	23615.00	1.00	1.00	1.00	8546.00	31469.00	19383.00	11228.00	13319.00	8501.00	14947.00	15370.00	1.00	16197.00	13273.00	1.00	11504.00	1.00	18324.00	33926.00	19572.00	14647.00
Reduced riboflavin Esi- 3.5520012 :148	1.00	50387.00	1.00	16620.00	1.00	10412.00	1.00	27468.00	1.00	42838.00	1.00	44181.00	27323.00	50363.00	19837.00	19754.00	11786.00	33937.00	1.00	32538.00	18705.00	47394.00	71584.00	107260.00	33383.00
C10 H20 O7 Esi- 3.0199988	84286.00	30269.00	156977.00	71478.00	178046.00	6693.00	88320.00	11873.00	150911.00	20564.00	39793.00	18053.00	10189.00	24802.00	21284.00	11192.00	15454.00	18062.00	56317.00	15075.00	157392.00	173438.00	319501.00	44693.00	18279.00
Dimethipin	17002.00	28770.00	7708.00	10265.00	1.00	1.00	7451.00	1.00	8917.00	8341.00	1.00	10607.00	1.00	12882.00	1.00	1.00	1.00	1.00	1.00	9072.00	9002.00	9489.00	17640.00	22321.00	8013.00
C9 H8 N5 O9 S Esi- 1.1159999	1.00	1.00	1.00	11830.00	14217.00	1.00	1.00	1.00	1.00	13498.00	1.00	11082.00	1.00	9733.00	1.00	1.00	41834.00	1.00	22850.00	1.00	11168.00	10989.00	15268.00	1.00	1.00
C10 H26 N2 O12	20495.00	22569.00	20248.00	21287.00	20267.00	18852.00	28445.00	24103.00	29554.00	19343.00	20303.00	24922.00	19071.00	24147.00	19340.00	23073.00	20986.00	24885.00	23689.00	19018.00	17919.00	24628.00	19019.00	20673.00	20470.00
C21 H7 N O	1.00	21989.00	1.00	26115.00	1.00	1.00	1.00	8729.00	1.00	9017.00	1.00	12861.00	1.00	13608.00	1.00	9943.00	1.00	7861.00	1.00	9611.00	1.00	15504.00	19303.00	20141.00	11702.00
C12 H20 O5 Esi- 6.209	26768.00	17231.00	16641.00	43793.00	11108.00	1.00	15900.00	23511.00	28674.00	9872.00	30978.00	22255.00	16750.00	7447.00	9220.00	1.00	15340.00	18250.00	15325.00	16902.00	20965.00	29854.00	11797.00	19475.00	1.00
C13 H16 N14 O5	10469.00	8210.00	10161.00	8999.00	15993.00	13273.00	8302.00	9341.00	8399.00	10664.00	7330.00	7933.00	9208.00	7312.00	9164.00	8869.00	9392.00	9557.00	9025.00	7432.00	8647.00	8426.00	7439.00	8869.00	9626.00
C10 H11 N2 O14	22303.00	11965.00	22421.00	11173.00	21723.00	12301.00	20528.00	12294.00	19910.00	11468.00	19145.00	12819.00	20741.00	15621.00	21072.00	16021.00	16204.00	15710.00	14708.00	13405.00	16307.00	14053.00	15832.00	13172.00	15753.00
C20 H22 N11	1.00	11019.00	1.00	9773.00	11702.00	1.00	9707.00	1.00	10731.00	7039.00	12437.00	7920.00	1.00	7254.00	1.00	1.00	15794.00	7212.00	1.00	7788.00	1.00	9522.00	9954.00	13943.00	9593.00
Dolastatin 15	7118.00	13258.00	7405.00	17059.00	12431.00	6764.00	10549.00	9540.00	9723.00	11514.00	11064.00	11294.00	1.00	10695.00	7212.00	6877.00	8348.00	10398.00	1.00	9971.00	1.00	11946.00	10745.00	17447.00	8920.00
C9 H17 N O6 S2	13179.00	146603.00	12064.00	108888.00	28746.00	10549.00	21573.00	1.00	56446.00	14306.00	64493.00	1.00	13831.00	1.00	12319.00	1.00	18072.00	1.00	1.00	1.00	11959.00	1.00	65825.00	1.00	1.00
(E)-Ajoene Esi- 4.489999	7650.00	78767.00	7971.00	30793.00	20456.00	1.00	17542.00	8450.00	23939.00	12629.00	17147.00	22532.00	1.00	12543.00	15397.00	1.00	27895.00	1.00	14583.00	1.00	14962.00	12270.00	50574.00	26272.00	11622.00
C21 H14 N13 O3 Esi- 6.0429997	13648.00	55584.00	11067.00	66518.00	15563.00	11921.00	11169.00	14040.00	13097.00	11246.00	15796.00	1.00	13517.00	1.00	14351.00	1.00	13108.00	1.00	1.00	1.00	18104.00	1.00	38735.00	1.00	1.00
C6 H8 O7 S Esi- 1.5480002	1.00	156523.00	1.00	58783.00	23037.00	1.00	42932.00	18452.00	32468.00	45514.00	1.00	57583.00	9579.00	57080.00	16528.00	16311.00	26397.00	23606.00	1.00	48868.00	17745.00	62227.00	68212.00	131655.00	34524.00
C22 H42 N7 O3	15263.00	12909.00	13861.00	13102.00	12704.00	12839.00	14845.00	14984.00	13212.00	14330.00	14345.00	13711.00	14170.00	13004.00	13806.00	14734.00	12629.00	13137.00	15026.00	14380.00	14650.00	14141.00	12932.00	17126.00	14797.00
N-Feruloylglycine Esi- 4.761001 :156	9105.00	86001.00	28173.00	265446.00	19195.00	22357.00	12511.00	34297.00	13157.00	72211.00	59354.00	70504.00	13559.00	72013.00	19878.00	34668.00	33301.00	60383.00	52913.00	49265.00	74441.00	64414.00	422561.00	171254.00	48670.00
C23 H28 N13 O4	8129.00	59441.00	9308.00	77978.00	18722.00	9468.00	10122.00	13031.00	10726.00	13680.00	14642.00	11446.00	1.00	19317.00	10786.00	11893.00	12046.00	14135.00	1.00	11996.00	1.00	17983.00	26164.00	29030.00	16061.00
C15 H23 N13 O2 S	8502.00	11893.00	8726.00	9750.00	12996.00	15274.00	7005.00	7831.00	13199.00	11557.00	11691.00	10085.00	11450.00	11927.00	10069.00	10139.00	7721.00	11878.00	11000.00	7574.00	11889.00	9794.00	10011.00	13539.00	7075.00
C19 H18 N4 O2	12937.00	13188.00	13077.00	14444.00	12891.00	11740.00	11321.00	15748.00	14394.00	13322.00	12776.00	15023.00	12331.00	12351.00	12809.00	13621.00	10245.00	13016.00	13278.00	11533.00	12509.00	11264.00	12373.00	12571.00	14188.00
1,11-Undecanedicarboxylic acid	9158.00	10469.00	9866.00	12182.00	10462.00	10322.00	9564.00	11310.00	10966.00	10969.00	11167.00	11256.00	12107.00	12665.00	12459.00	13361.00	11492.00	14424.00	12585.00	13836.00	13286.00	13217.00	13822.00	14502.00	14039.00
C22 H36 O6	11514.00	9670.00	11445.00	10318.00	10191.00	11543.00	10406.00	10073.00	11530.00	11269.00	9889.00	10492.00	10103.00	9521.00	11923.00	10913.00	11997.00	10293.00	10783.00	12196.00	10499.00	12080.00	10703.00	11260.00	11828.00
3-hydroxy-tetradecanedioic acid Esi- 6.9580026	1.00	17954.00	1.00	19960.00	1.00	22160.00	22354.00	34658.00	10835.00	15238.00	1.00	15925.00	18599.00	17852.00	26363.00	26122.00	14754.00	43683.00	1.00	45189.00	1.00	15485.00	11606.00	37417.00	45348.00
C45 H74 N S	15819.00	12791.00	12131.00	11768.00	13174.00	13235.00	11763.00	13469.00	13849.00	12364.00	12147.00	11630.00	12830.00	13400.00	12932.00	12841.00	13200.00	12448.00	10520.00	12496.00	11195.00	9363.00	8874.00	10523.00	12568.00
11-Oxo-androsterone glucuronide Esi- 6.9019966 :165	32517.00	232997.00	35495.00	296441.00	71263.00	38462.00	42422.00	52535.00	56018.00	65502.00	73415.00	68321.00	30769.00	80870.00	41562.00	45190.00	44065.00	58449.00	18462.00	47136.00	45414.00	77587.00	137997.00	147290.00	68093.00
Adenosine Esi- 3.0459993	49494.00	266908.00	68087.00	318362.00	99064.00	80462.00	74436.00	86574.00	201715.00	55508.00	159855.00	138610.00	62734.00	122876.00	64277.00	71748.00	95000.00	107312.00	41439.00	67670.00	54282.00	83821.00	181761.00	217549.00	78808.00
Trinexapac-ethyl Esi- 8.135	9696.00	10845.00	11743.00	11287.00	13219.00	8873.00	9848.00	11144.00	11972.00	7453.00	9757.00	1.00	10818.00	10971.00	11055.00	9393.00	11428.00	13038.00	9035.00	10409.00	9041.00	13864.00	9819.00	11495.00	9299.00
C11 H16 N7 O3 Esi- 4.182999	1.00	57203.00	1.00	25310.00	7945.00	1.00	1.00	11207.00	1.00	24162.00	1.00	39795.00	7956.00	24337.00	10209.00	11977.00	11754.00	23229.00	1.00	17773.00	11975.00	27559.00	36946.00	51744.00	18748.00
C11 H18 N5 O3	1.00	74253.00	1.00	62277.00	10772.00	1.00	1.00	1.00	1.00	11950.00	17823.00	13932.00	1.00	16332.00	1.00	1.00	1.00	13224.00	1.00	10860.00	9058.00	16163.00	32529.00	37009.00	11068.00
C31 H39 N8 O	58680.00	64617.00	53491.00	57009.00	58232.00	69080.00	61726.00	37463.00	56829.00	69580.00	44670.00	54822.00	59292.00	69023.00	69145.00	63647.00	67685.00	51525.00	60930.00	56942.00	60532.00	56242.00	39533.00	68731.00	64346.00
Mesaconic acid Esi- 0.9150005	107356.00	119805.00	155916.00	227083.00	177714.00	142547.00	100990.00	175804.00	593751.00	226055.00	156128.00	255980.00	111663.00	263817.00	130932.00	232567.00	171776.00	184975.00	103697.00	223353.00	126089.00	231632.00	200498.00	273994.00	190242.00
C12 H18 N4 O5	19484.00	24612.00	37950.00	47232.00	53678.00	32058.00	23954.00	12828.00	46189.00	22149.00	10337.00	15635.00	8113.00	22641.00	17048.00	8017.00	38577.00	50253.00	35698.00	13287.00	17111.00	18772.00	37542.00	34416.00	14849.00
C13 H17 O4	14885.00	14401.00	12258.00	13090.00	14030.00	14275.00	11753.00	11962.00	12448.00	12627.00	12179.00	14295.00	13450.00	13383.00	12719.00	13506.00	13516.00	13781.00	15513.00	13474.00	13374.00	13327.00	13923.00	15185.00	14552.00
Pyruvic acid Esi- 0.9900001	188434.00	1095403.00	220278.00	533638.00	242910.00	27138.00	228420.00	44802.00	212769.00	165180.00	497642.00	325432.00	39760.00	426087.00	47858.00	37812.00	168546.00	180785.00	248642.00	258613.00	248379.00	300010.00	537191.00	658523.00	274255.00
C11 H24 N O10	1.00	63255.00	1.00	6019.00	1.00	1.00	8782.00	10439.00	25310.00	17344.00	11705.00	16428.00	1.00	14814.00	13885.00	1.00	15617.00	8793.00	9626.00	9899.00	12731.00	14111.00	14065.00	17453.00	11520.00
Tyramine-O-sulfate Esi- 3.016999	13844.00	40770.00	17880.00	13481.00	51602.00	12635.00	38629.00	15204.00	46680.00	20383.00	14518.00	18203.00	23033.00	21361.00	23798.00	1.00	38495.00	14499.00	20170.00	13071.00	35590.00	16115.00	52414.00	33680.00	14903.00
C8 H10 O5 S Esi- 5.6609993	8867.00	554684.00	10644.00	628498.00	33851.00	58961.00	22479.00	86036.00	51577.00	122473.00	12847.00	125337.00	51996.00	28958.00	6950.00	49420.00	60296.00	71005.00	16762.00	53433.00	8157.00	87323.00	268814.00	218997.00	70413.00
C20 O4	16050.00	7753.00	11082.00	10801.00	16227.00	14216.00	13702.00	10576.00	16312.00	16248.00	11127.00	12865.00	15715.00	13871.00	13689.00	11660.00	10916.00	16765.00	9602.00	11585.00	7981.00	13190.00	9463.00	13527.00	12272.00
C18 H5 N2	1.00	17924.00	1.00	16792.00	1.00	1.00	1.00	1.00	11552.00	1.00	12491.00	9947.00	1.00	12530.00	1.00	1.00	1.00	8803.00	1.00	1.00	1.00	10756.00	10236.00	16286.00	7613.00
C22 H12 N11 O3	1.00	526302.00	1.00	219945.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	35262.00	1.00	31604.00	24758.00	1.00	16109.00	14861.00	1.00	26371.00	84855.00	39071.00	1643804.00	74457.00	26706.00
AMPA Esi- 1.2449999	26383.00	73507.00	24916.00	63965.00	36119.00	20764.00	28379.00	33199.00	41625.00	32565.00	45768.00	29707.00	21106.00	36968.00	22135.00	26312.00	34484.00	39480.00	14351.00	30840.00	23542.00	35835.00	49880.00	54717.00	29777.00
C6 H9 O10 S	1.00	26709.00	1.00	27712.00	1.00	15530.00	1.00	15786.00	9193.00	18559.00	14545.00	17638.00	15397.00	16935.00	15146.00	14873.00	14438.00	15803.00	10224.00	16295.00	13146.00	18275.00	17390.00	20623.00	16536.00
2-Iodophenol	7994.00	19203.00	9041.00	21714.00	18219.00	10287.00	1.00	12807.00	14474.00	13912.00	18048.00	14639.00	7617.00	13346.00	7341.00	9284.00	10762.00	12294.00	1.00	10737.00	1.00	14398.00	15292.00	23603.00	12047.00
3-O-Methylgallate	1.00	52426.00	1.00	28212.00	10187.00	1.00	1.00	1.00	8459.00	1.00	11576.00	7483.00	1.00	12204.00	1.00	1.00	1.00	1.00	1.00	1.00	8462.00	12186.00	36069.00	33913.00	12090.00
C13 H11 N4 O6 Esi- 4.682999	1.00	34160.00	1.00	31830.00	12729.00	1.00	11131.00	12570.00	6431.00	10846.00	1.00	14801.00	1.00	17717.00	1.00	1.00	17154.00	6880.00	7222.00	12595.00	9848.00	23680.00	52452.00	41262.00	23494.00
C13 H2 O3 S3	9953.00	1.00	1.00	6833.00	1.00	9636.00	6574.00	1.00	1.00	1.00	12395.00	6330.00	14193.00	10477.00	1.00	9046.00	1.00	1.00	6949.00	1.00	1.00	1.00	12147.00	1.00	12247.00
N-Acetyl-6-O-L-fucosyl-D-glucosamine Esi- 1.232	1.00	24215.00	1.00	14486.00	6750.00	1.00	1.00	7685.00	9414.00	11069.00	10736.00	8764.00	1.00	16554.00	7524.00	6235.00	8597.00	8828.00	6657.00	7656.00	8921.00	11638.00	16317.00	12858.00	8596.00
C17 H15 N5 O2 S Esi- 6.576999 :176	566360.00	6081175.00	674021.00	4130158.00	1673974.00	122765.00	1133246.00	137425.00	1463988.00	1370320.00	1378177.00	1577150.00	67906.00	1440813.00	92629.00	440285.00	184301.00	117051.00	475090.00	648006.00	1738701.00	884006.00	5488483.00	1545599.00	358121.00
C9 H2 N O7 S	9466.00	7279.00	8557.00	12229.00	11525.00	9659.00	10012.00	11492.00	10737.00	9431.00	9289.00	11809.00	9361.00	9947.00	10110.00	10040.00	10250.00	9305.00	1.00	9477.00	9640.00	10189.00	1.00	10294.00	9678.00
C37 H77 N8 O	6605.00	6911.00	7452.00	10675.00	14295.00	8823.00	6624.00	10601.00	8135.00	12213.00	1.00	10344.00	7167.00	6000.00	11518.00	8699.00	11280.00	14824.00	6208.00	8274.00	12118.00	10418.00	6404.00	12338.00	8162.00
Tuberonic acid glucoside Esi- 6.716999	1.00	51084.00	1.00	59988.00	10754.00	53721.00	32844.00	93535.00	57118.00	8380.00	16368.00	190292.00	38508.00	207246.00	39696.00	67943.00	11289.00	109923.00	26450.00	117441.00	24930.00	139561.00	56649.00	15517.00	109198.00
C29 H47 N18 O2	13785.00	12688.00	13289.00	11456.00	13156.00	11608.00	13139.00	11323.00	14031.00	11065.00	11969.00	11032.00	12671.00	9979.00	11773.00	10464.00	11636.00	9977.00	13643.00	11161.00	12109.00	10528.00	13251.00	11448.00	10305.00
C19 H25 N5 O	84167.00	92990.00	80950.00	100886.00	83881.00	84240.00	83493.00	84444.00	85937.00	88389.00	81683.00	88204.00	88224.00	88790.00	87061.00	85245.00	83939.00	88253.00	82916.00	86037.00	84841.00	90159.00	95845.00	98220.00	84645.00
C19 H18 N17	1.00	9994.00	1.00	9882.00	11185.00	1.00	9690.00	1.00	9521.00	1.00	11333.00	8177.00	1.00	7215.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	7964.00	8464.00	11888.00	6940.00
C21 H3 N3 O	1.00	1.00	1.00	9708.00	7095.00	11114.00	8497.00	13161.00	7823.00	12862.00	1.00	12753.00	11767.00	10655.00	10248.00	11739.00	12382.00	13118.00	1.00	11724.00	7977.00	11629.00	1.00	1.00	11394.00
C10 H N2 O6 S	13325.00	11875.00	12787.00	10570.00	14611.00	8597.00	12541.00	9592.00	11967.00	10065.00	12474.00	11427.00	13304.00	12528.00	13015.00	10759.00	12929.00	12113.00	7425.00	9451.00	12513.00	11121.00	12360.00	11512.00	12881.00
C12 H34 N12 O3	12462.00	22215.00	87923.00	22648.00	1.00	10702.00	110641.00	14271.00	15434.00	21304.00	29774.00	13547.00	15576.00	11178.00	14409.00	10426.00	24264.00	19112.00	26283.00	13520.00	11176.00	24621.00	32967.00	31161.00	26737.00
(+)-Iridodial Esi- 6.8769994	10054.00	101944.00	9615.00	122918.00	12004.00	43859.00	10499.00	73495.00	13422.00	117894.00	1.00	121746.00	87030.00	138291.00	50554.00	58822.00	21961.00	99126.00	14221.00	84130.00	57497.00	14029.00	145280.00	282038.00	85843.00
C13 H20 O4 Esi- 9.781003	9048.00	12157.00	10921.00	10283.00	12181.00	11189.00	1.00	1.00	1.00	9909.00	7899.00	12021.00	11134.00	11167.00	10059.00	10644.00	1.00	7702.00	10821.00	9283.00	11316.00	9879.00	10680.00	12353.00	10304.00
C10 H20 O4 Esi- 6.317999	1.00	1.00	1.00	12965.00	1.00	8114.00	14492.00	13748.00	13663.00	20847.00	1.00	16851.00	9069.00	18302.00	12286.00	9315.00	19331.00	15672.00	1.00	12020.00	1.00	16387.00	1.00	8972.00	11626.00
Dehydrojuvabione	1.00	9368.00	8881.00	8333.00	9237.00	9777.00	1.00	8769.00	8447.00	7976.00	8674.00	8865.00	9318.00	9375.00	8991.00	9310.00	9211.00	8959.00	9223.00	8224.00	9516.00	10817.00	9275.00	9209.00	9102.00
N-Feruloylglycine Esi- 4.761001 :180	9105.00	86001.00	28173.00	265446.00	19195.00	22357.00	12511.00	34328.00	13157.00	72211.00	59354.00	70504.00	13559.00	72013.00	24415.00	34668.00	33301.00	60383.00	53104.00	57556.00	74441.00	64414.00	49867.00	171254.00	48670.00
Promacyl	10796.00	10366.00	9616.00	9803.00	10318.00	10578.00	9416.00	10094.00	12902.00	10952.00	10475.00	11594.00	10138.00	10574.00	10091.00	9978.00	11315.00	11270.00	10943.00	11483.00	10145.00	12320.00	11149.00	10437.00	10928.00
C18 H30 N4 O19	7836.00	8446.00	8249.00	8008.00	1.00	7819.00	7725.00	6930.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
Gallocatechin-4beta-ol	1.00	22585.00	1.00	21167.00	1.00	8426.00	16979.00	12431.00	22898.00	14016.00	21714.00	16022.00	1.00	12052.00	1.00	1.00	10052.00	8890.00	8266.00	10997.00	12443.00	13614.00	13122.00	16921.00	9787.00
L-Arginine	1.00	19254.00	1.00	10575.00	10612.00	1.00	1.00	1.00	8442.00	1.00	8255.00	7827.00	1.00	9646.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9455.00	9406.00	13686.00	1.00
C25 H24 N7	10894.00	9348.00	11787.00	11786.00	11237.00	11484.00	11333.00	10450.00	10990.00	9694.00	11057.00	9856.00	10550.00	11438.00	11662.00	9982.00	9276.00	10812.00	10934.00	9311.00	11092.00	11011.00	11912.00	10590.00	10097.00
Furfural diethyl acetal	1.00	1.00	1.00	8458.00	1.00	10314.00	8837.00	8084.00	11492.00	9516.00	1.00	8479.00	9683.00	8712.00	9649.00	1.00	12760.00	11179.00	1.00	9825.00	1.00	8784.00	1.00	10615.00	1.00
L-Aspartic acid b-semialdehyde Esi- 1.2410002	24713.00	145815.00	28338.00	117188.00	49958.00	22885.00	30450.00	31698.00	38323.00	41105.00	51386.00	44480.00	23561.00	46797.00	14145.00	26790.00	45422.00	37912.00	15119.00	37562.00	29037.00	45061.00	73048.00	98174.00	36908.00
C18 H32 N2 O5	6966.00	48361.00	1.00	15636.00	8120.00	1.00	1.00	8344.00	8040.00	10465.00	1.00	12621.00	7242.00	16974.00	7504.00	10233.00	7993.00	15356.00	7741.00	15075.00	7377.00	18083.00	9623.00	36808.00	20451.00
C20 H37 N23 O3	12279.00	9420.00	11603.00	8030.00	9243.00	11798.00	11281.00	9176.00	11007.00	9185.00	10973.00	8670.00	10964.00	8463.00	11101.00	9761.00	10604.00	8776.00	11045.00	8936.00	11125.00	9615.00	9421.00	8236.00	9700.00
C13 H6 N O3	1.00	7889.00	1.00	10686.00	1.00	1.00	7341.00	1.00	1.00	1.00	6826.00	1.00	1.00	1.00	7301.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
C20 H30 N7 O4	9038.00	56648.00	9757.00	13528.00	10051.00	11830.00	11677.00	16065.00	19599.00	17011.00	10322.00	27978.00	8611.00	30290.00	10605.00	12988.00	11873.00	14167.00	9565.00	11508.00	24371.00	26978.00	145479.00	13711.00	14636.00
C23 H51 N28 O	1.00	5308.00	1.00	16755.00	7098.00	1.00	8483.00	9102.00	1.00	15498.00	1.00	17502.00	1.00	9085.00	7132.00	6946.00	6867.00	10542.00	1.00	11668.00	10091.00	17545.00	19795.00	19601.00	10586.00
C9 H4 N2 O8	1.00	24162.00	1.00	21934.00	1.00	7494.00	1.00	12263.00	1.00	17385.00	1.00	19425.00	6816.00	22883.00	7188.00	14949.00	10738.00	19398.00	1.00	19970.00	7066.00	25992.00	16854.00	37300.00	19060.00
C7 H4 N4 O7 S	8262.00	11631.00	7806.00	14706.00	10444.00	8145.00	9464.00	9038.00	9663.00	8443.00	8656.00	9927.00	7094.00	9859.00	8434.00	7222.00	10020.00	9992.00	1.00	8139.00	7620.00	10640.00	1.00	12606.00	8805.00
11-beta-hydroxyandrosterone-3-glucuronide Esi- 6.735 :185	69740.00	404079.00	74031.00	557569.00	144423.00	73376.00	88473.00	108757.00	91740.00	110376.00	105728.00	105190.00	63306.00	141717.00	82940.00	97213.00	86269.00	119500.00	38045.00	99605.00	75033.00	155193.00	189574.00	223103.00	126970.00
C3 H2 N3 O3 Esi- 1.243 :186	937059.00	4570797.00	852424.00	4140372.00	1904953.00	774634.00	1336605.00	1231508.00	1817079.00	1680887.00	1728737.00	1706883.00	649257.00	1987083.00	758350.00	754856.00	1184177.00	1540595.00	236874.00	1186364.00	907206.00	1706961.00	2292960.00	3147462.00	1213011.00
C28 H49 N6 O11	11486.00	7195.00	11451.00	7812.00	9315.00	10710.00	10493.00	9898.00	10689.00	9145.00	11810.00	9075.00	10369.00	8266.00	11053.00	9695.00	10009.00	9527.00	11081.00	9602.00	10535.00	8930.00	8165.00	7677.00	9225.00
N-Acetyl-D-fucosamine Esi- 1.2400004	16479.00	59899.00	22192.00	48278.00	43318.00	22819.00	18353.00	33052.00	12774.00	27910.00	21954.00	26825.00	15070.00	28221.00	29831.00	29180.00	39592.00	38744.00	19960.00	22324.00	37994.00	27808.00	70136.00	53746.00	21866.00
HT-2 Toxin Esi- 4.8489995	115777.00	338275.00	108017.00	551549.00	193182.00	113282.00	106767.00	135571.00	74500.00	131755.00	151394.00	102312.00	83954.00	221982.00	117151.00	204678.00	88860.00	214415.00	53257.00	195231.00	60382.00	250911.00	94633.00	259765.00	251138.00
Stanolone benzoate Esi- 6.1799984	1.00	70518.00	1.00	75846.00	1.00	1.00	30123.00	1.00	43660.00	23083.00	26806.00	24569.00	1.00	24859.00	15254.00	1.00	27009.00	12755.00	1.00	13824.00	1.00	22597.00	130358.00	53135.00	18318.00
Pristimerin	10621.00	9178.00	8433.00	9374.00	1.00	9185.00	7281.00	1.00	1.00	1.00	1.00	9432.00	1.00	8056.00	1.00	1.00	1.00	1.00	8523.00	1.00	1.00	7463.00	8445.00	8345.00	9356.00
3-keto valeric acid Esi- 1.0979997	12656.00	47416.00	1.00	64196.00	36919.00	27658.00	30702.00	26585.00	49887.00	1.00	32097.00	91025.00	29649.00	89594.00	19415.00	18912.00	43856.00	48554.00	22098.00	71576.00	12715.00	53733.00	146221.00	174955.00	39596.00
Pyruvic acid Esi- 0.97499996	1.00	84021.00	26974.00	368556.00	23203.00	71771.00	80791.00	23477.00	57565.00	183054.00	144875.00	241836.00	9847.00	334928.00	10439.00	97152.00	127530.00	149970.00	94685.00	231752.00	121614.00	234123.00	41889.00	564743.00	233202.00
Glutamylalanine	6759.00	17061.00	6133.00	12687.00	9276.00	1.00	7475.00	1.00	6530.00	8351.00	7966.00	9453.00	5860.00	10340.00	1.00	6429.00	9783.00	10853.00	1.00	10177.00	1.00	10331.00	12407.00	16353.00	9449.00
C20 H24 N14	1.00	13031.00	7972.00	8098.00	1.00	1.00	1.00	1.00	7406.00	7750.00	1.00	9264.00	7575.00	13167.00	1.00	7954.00	8116.00	9200.00	8302.00	9878.00	1.00	9936.00	13159.00	68594.00	10513.00
PE(18:2(9Z,12Z)/15:0)	1.00	1.00	1.00	17248.00	6206.00	1.00	1.00	8831.00	1.00	10881.00	1.00	10508.00	1.00	7401.00	1.00	10081.00	7026.00	10548.00	1.00	9121.00	6729.00	10742.00	11487.00	7861.00	10245.00
HT-2 Toxin Esi- 5.927998	31535.00	221101.00	44594.00	331108.00	77415.00	35443.00	37168.00	62712.00	24830.00	74137.00	74826.00	31919.00	29609.00	101579.00	54382.00	66601.00	42436.00	75136.00	15284.00	69021.00	23172.00	98007.00	47532.00	96056.00	90417.00
C10 H14 O5 Esi- 4.2290015	1.00	61343.00	1.00	21083.00	1.00	17822.00	1.00	35693.00	23132.00	60628.00	1.00	75250.00	23126.00	89441.00	27490.00	30896.00	36539.00	45241.00	1.00	46413.00	1.00	63341.00	37594.00	168305.00	56223.00
C19 H28 N7 O6	1.00	29878.00	1.00	17753.00	1.00	15031.00	16214.00	22119.00	12693.00	10821.00	13093.00	54785.00	11741.00	59342.00	16384.00	19476.00	17913.00	32990.00	10795.00	34294.00	11777.00	10284.00	19629.00	26928.00	34378.00
2-Methoxyestradiol-17? 3-sulfate Esi- 6.196999	1.00	39135.00	1.00	38116.00	6937.00	1.00	1.00	1.00	8281.00	9018.00	7563.00	7951.00	1.00	9748.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9328.00	15671.00	27066.00	1.00
11-beta-hydroxyandrosterone-3-glucuronide Esi- 6.378002	42235.00	252515.00	46679.00	425611.00	103342.00	53547.00	58687.00	83167.00	64016.00	101861.00	74579.00	90176.00	41415.00	104624.00	42244.00	58305.00	58589.00	103037.00	20508.00	81910.00	43502.00	120657.00	130291.00	213408.00	82913.00
C35 H40 N14	10524.00	8562.00	8662.00	9564.00	9473.00	8879.00	7534.00	8217.00	8332.00	9669.00	9537.00	10315.00	9191.00	10429.00	9882.00	8449.00	9925.00	11378.00	9060.00	8941.00	9646.00	10422.00	9634.00	10746.00	9102.00
3,17-Androstanediol glucuronide Esi- 7.602002	10386.00	80359.00	10964.00	95712.00	23967.00	9840.00	15308.00	15412.00	18860.00	20040.00	19906.00	24024.00	1.00	25311.00	7969.00	8959.00	10209.00	15473.00	1.00	1.00	10640.00	15159.00	44920.00	19252.00	10509.00
L-Arogenate Esi- 3.468	1.00	23866.00	1.00	22488.00	10092.00	1.00	1.00	8236.00	8918.00	12430.00	7486.00	15472.00	1.00	14854.00	1.00	1.00	1.00	9678.00	1.00	9350.00	1.00	10825.00	15963.00	26340.00	1.00
C16 H4 N O4	21578.00	76216.00	15599.00	52569.00	10007.00	30295.00	6053.00	40380.00	13392.00	72223.00	9620.00	76728.00	53240.00	9712.00	37726.00	6383.00	5576.00	8116.00	22596.00	45946.00	41047.00	63579.00	27886.00	163695.00	7629.00
Succinic acid Esi- 1.5950004	79634.00	98934.00	78919.00	156655.00	137760.00	57992.00	43709.00	82382.00	43431.00	236502.00	32530.00	48998.00	138863.00	47293.00	207466.00	162945.00	96110.00	54345.00	19301.00	105911.00	62858.00	121475.00	51385.00	62553.00	45407.00
C18 H20 N7 S Esi- 6.710999	1.00	34170.00	7439.00	46868.00	15416.00	1.00	8273.00	8077.00	1.00	11314.00	12112.00	14122.00	1.00	11504.00	8369.00	1.00	7761.00	8550.00	1.00	7271.00	1.00	11938.00	21293.00	21137.00	8152.00
C21 H19 N4 O S	1.00	12342.00	1.00	10561.00	1.00	1.00	1.00	1.00	1.00	1.00	7469.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	7057.00	1.00	1.00	1.00	8046.00	6922.00	1.00
C19 H16 N14 Esi- 5.408998	1.00	105562.00	11659.00	44788.00	28716.00	1.00	16065.00	22133.00	18083.00	33582.00	28249.00	37602.00	18856.00	41786.00	16067.00	17567.00	16859.00	27728.00	11071.00	25627.00	38654.00	35039.00	114360.00	83290.00	25414.00
15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate Esi- 5.2740016	39195.00	342874.00	57494.00	137795.00	51654.00	16388.00	49900.00	31525.00	22896.00	18615.00	18816.00	20718.00	49121.00	28392.00	70957.00	17066.00	25450.00	13966.00	8132.00	12275.00	17925.00	45057.00	181027.00	47517.00	16604.00
PE(22:4(7Z,10Z,13Z,16Z)/P-18:1(9Z))	7349.00	1.00	7130.00	6593.00	1.00	7097.00	7250.00	6603.00	6850.00	1.00	7191.00	7514.00	7821.00	6734.00	7274.00	7690.00	7837.00	7641.00	7131.00	8614.00	8387.00	6868.00	8333.00	7163.00	7002.00
C18 H5 N3	1.00	22318.00	1.00	18637.00	1.00	1.00	1.00	1.00	8245.00	8785.00	7230.00	9022.00	1.00	11499.00	1.00	1.00	1.00	1.00	1.00	9000.00	1.00	11156.00	13162.00	19227.00	1.00
5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene Esi- 4.204001 :193	8516.00	53272.00	11472.00	52271.00	19932.00	1.00	12174.00	12706.00	1.00	1.00	10955.00	16922.00	1.00	20841.00	1.00	1.00	20424.00	1.00	7179.00	15450.00	15261.00	25399.00	80778.00	48573.00	21784.00
C38 H63 N10 O	7062.00	10002.00	6700.00	14770.00	13630.00	1.00	7574.00	8542.00	10246.00	8257.00	1.00	11314.00	1.00	6955.00	9398.00	7077.00	10362.00	13263.00	1.00	8454.00	12117.00	9125.00	11485.00	13250.00	9616.00
7-Deoxyloganate Esi- 5.6230006	1.00	68365.00	1.00	39785.00	1.00	1.00	1.00	31769.00	1.00	65197.00	1.00	68830.00	31649.00	85842.00	1.00	21567.00	21351.00	48120.00	1.00	49801.00	31737.00	63818.00	95528.00	143661.00	52669.00
C8 H4 N5 O4 S	1.00	11661.00	1.00	15097.00	8211.00	1.00	8213.00	7362.00	6638.00	7589.00	7813.00	8576.00	1.00	8898.00	1.00	1.00	6732.00	7251.00	1.00	6005.00	1.00	7768.00	1.00	10896.00	6893.00
C14 H27 N15 O5	1.00	7888.00	1.00	8317.00	11871.00	1.00	7970.00	1.00	12595.00	9293.00	10269.00	10172.00	1.00	8919.00	1.00	1.00	6873.00	1.00	1.00	1.00	1.00	8623.00	7764.00	10394.00	7343.00
C19 H11 Esi- 5.459	15552.00	130305.00	18038.00	133430.00	46736.00	15777.00	30093.00	24709.00	43684.00	38233.00	42078.00	37545.00	15324.00	40887.00	17349.00	16036.00	24214.00	29800.00	10734.00	27082.00	20733.00	39923.00	66893.00	82734.00	21191.00
Trinexapac-ethyl Esi- 8.566001	94516.00	93110.00	90064.00	86548.00	89224.00	87858.00	90001.00	89199.00	85867.00	91792.00	94158.00	86274.00	87165.00	95025.00	94580.00	83134.00	96544.00	92238.00	83472.00	93156.00	83313.00	85248.00	89837.00	92898.00	87083.00
C18 H5 N3 Esi- 1.149	1.00	21306.00	1.00	18201.00	1.00	1.00	1.00	1.00	8245.00	8678.00	7551.00	9022.00	1.00	11479.00	1.00	1.00	1.00	1.00	1.00	8354.00	1.00	11212.00	13452.00	19350.00	1.00
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide Esi- 7.3439984	1.00	51984.00	1.00	55076.00	22084.00	1.00	19745.00	24901.00	32281.00	13633.00	35575.00	35096.00	11644.00	1.00	12970.00	1.00	14302.00	11192.00	1.00	10061.00	11460.00	12392.00	41212.00	1.00	1.00
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide Esi- 8.4140005 :195	1.00	28038.00	1.00	35910.00	14612.00	1.00	1.00	8611.00	9590.00	12684.00	8997.00	9157.00	1.00	13436.00	1.00	1.00	7662.00	14924.00	1.00	8687.00	1.00	19063.00	12857.00	29575.00	9676.00
DG(22:4(7Z,10Z,13Z,16Z)/22:2(13Z,16Z)/0:0)	1.00	1.00	51458.00	1.00	1.00	1.00	64112.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	8696.00	7644.00	1.00
C11 H2 N2 O4 S2	10175.00	1.00	1.00	1.00	1.00	1.00	1.00	6597.00	1.00	1.00	8428.00	1.00	28621.00	7471.00	1.00	7104.00	1.00	1.00	6691.00	1.00	1.00	1.00	7310.00	1.00	13851.00
C3 H2 N3 O S3	1.00	1.00	70004.00	1.00	95584.00	125995.00	1.00	1.00	122198.00	1.00	60270.00	1.00	147071.00	1.00	63606.00	1.00	1.00	132328.00	137204.00	1.00	61777.00	1.00	1.00	1.00	97727.00
L-Adrenaline	54355.00	17300.00	52664.00	1.00	162559.00	1.00	94790.00	1.00	70072.00	1.00	22178.00	8139.00	48862.00	10935.00	34724.00	1.00	20343.00	1.00	1.00	1.00	1.00	8385.00	15427.00	18621.00	1.00
m-Cresol Esi- 5.737	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	160516.00	1.00	21164.00	1.00	13791.00	1.00	8068.00	1.00	8216.00	1.00	14939.00	27953.00
C8 H4 O5 S2	1.00	1.00	17746.00	1.00	11591.00	18568.00	1.00	9500.00	1.00	1.00	1.00	18752.00	11072.00	1.00	11338.00	9881.00	14215.00	7701.00	7677.00	1.00	27576.00	1.00	1.00	1.00	18263.00
Embelin Esi- 13.671001	1.00	1.00	33867.00	1.00	1.00	1.00	39075.00	1.00	1.00	1.00	7611.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	10459.00	1.00	1.00	6981.00	11261.00	6744.00	1.00
C9 H12 O8 S	1.00	12807.00	27482.00	1.00	130049.00	1.00	109630.00	1.00	50315.00	1.00	11351.00	1.00	1.00	1.00	8586.00	1.00	12032.00	1.00	7132.00	1.00	8303.00	1.00	19573.00	1.00	1.00
trans-4-Hydroxycyclohexanecarboxylate Esi- 3.1269996	17544.00	11381.00	34767.00	1.00	133463.00	1.00	62911.00	1.00	19458.00	7814.00	20579.00	10115.00	33284.00	11416.00	18079.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	17993.00	14290.00	1.00
C20 H26 N7 O3 Esi- 5.8499994	1.00	76078.00	1.00	1.00	1.00	1.00	1.00	10348.00	1.00	15581.00	1.00	16557.00	8973.00	19057.00	1.00	1.00	1.00	12832.00	1.00	16600.00	26917.00	19335.00	140519.00	47158.00	13084.00
C16 H20 O8 Esi- 6.096	1.00	32827.00	15758.00	1.00	42396.00	1.00	10798.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	57633.00	1.00	114679.00	1.00	113305.00	1.00	1.00
C12 H21 N O8	1.00	1.00	1.00	1.00	1.00	1.00	49646.00	1.00	118105.00	1.00	32435.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
Gardoside Esi- 4.694	1.00	111663.00	1.00	1.00	1.00	1.00	1.00	35028.00	1.00	56935.00	1.00	64367.00	33412.00	74942.00	32349.00	24802.00	29250.00	48105.00	1.00	47942.00	24952.00	67448.00	104176.00	149919.00	47036.00
C21 H8 N O6	1.00	23285.00	1.00	1.00	1.00	1.00	1.00	1.00	8212.00	1.00	11586.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	36662.00	1.00	99933.00	8471.00	1.00
C21 H3 N4 S	10763.00	11196.00	5813.00	1.00	13934.00	11356.00	6977.00	10185.00	7975.00	8674.00	1.00	8090.00	10541.00	1.00	8984.00	8748.00	8408.00	9694.00	1.00	6792.00	7895.00	6519.00	1.00	1.00	1.00
C8 H9 N O6 S Esi- 5.199999	1.00	1.00	1.00	1.00	1.00	7644.00	1.00	25208.00	1.00	37085.00	1.00	47109.00	1.00	59316.00	1.00	28496.00	1.00	43514.00	1.00	40370.00	1.00	55528.00	11049.00	93547.00	34190.00
14-Dihydroxycornestin	1.00	1.00	1.00	1.00	1.00	11021.00	1.00	34226.00	1.00	79179.00	1.00	65861.00	1.00	67335.00	1.00	28602.00	1.00	37127.00	1.00	36945.00	1.00	54949.00	1.00	89998.00	31469.00
C13 H2 N O2	1.00	58049.00	1.00	1.00	24976.00	10005.00	20542.00	12414.00	26971.00	16320.00	20646.00	18252.00	10070.00	17509.00	24644.00	10041.00	82566.00	13452.00	16324.00	1.00	23826.00	11594.00	43699.00	27238.00	8150.00
Sterigmatocystin	1.00	10091.00	1.00	1.00	1.00	1.00	68599.00	1.00	39831.00	1.00	20551.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	7188.00	1.00	1.00
Terephthalic acid Esi- 7.2429976	1.00	1.00	1.00	1.00	1.00	1.00	1.00	17324.00	1.00	40262.00	1.00	37354.00	1.00	41071.00	1.00	15713.00	1.00	21826.00	1.00	17977.00	1.00	31766.00	1.00	71482.00	20063.00
C19 H16 N5 O14	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	7178.00	1.00	18860.00	1.00	64675.00	1.00	1.00
C7 H8 N3 O6	1.00	1.00	1.00	1.00	1.00	9583.00	1.00	15393.00	1.00	27619.00	1.00	29664.00	1.00	32045.00	1.00	14795.00	19214.00	20390.00	1.00	21145.00	1.00	20578.00	1.00	73581.00	21208.00
C19 H12 N6 O8	45395.00	8726.00	59264.00	1.00	27642.00	1.00	24603.00	1.00	10606.00	1.00	10318.00	1.00	17090.00	1.00	21918.00	1.00	24277.00	1.00	39633.00	1.00	22613.00	1.00	22749.00	1.00	1.00
C9 H2 O11 S2	80967.00	1.00	55016.00	1.00	73215.00	14662.00	28844.00	11701.00	26606.00	5987.00	12101.00	1.00	27812.00	1.00	42576.00	7047.00	26070.00	12098.00	19522.00	1.00	24845.00	1.00	1.00	1.00	1.00
C12 H14 N2 O4 S	45802.00	20265.00	41704.00	1.00	58756.00	1.00	22275.00	1.00	21780.00	1.00	14821.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	21287.00	1.00	1.00
C15 H28 N6 O2	1.00	8553.00	26800.00	1.00	1.00	1.00	25305.00	1.00	1.00	1.00	8841.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	6658.00	1.00	1.00	5925.00	9677.00	5702.00	1.00
C3 H2 N3 O S3 Esi- 0.92399985	162028.00	1.00	149543.00	1.00	320916.00	125995.00	1.00	1.00	122162.00	328940.00	136491.00	1.00	147071.00	343082.00	116447.00	367254.00	346254.00	1.00	137204.00	337442.00	61777.00	1.00	1.00	1.00	97727.00
n-Propyl gallate Esi- 3.125	9842.00	1.00	18649.00	1.00	56998.00	1.00	27658.00	1.00	9824.00	1.00	9282.00	1.00	17077.00	1.00	9980.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	7205.00	1.00
3D-(3,5/4)-Trihydroxycyclohexane-1,2-dione Esi- 1.8339999	1.00	1.00	1.00	1.00	28199.00	1.00	1.00	19754.00	1.00	1.00	1.00	44209.00	1.00	50733.00	32038.00	1.00	1.00	25983.00	1.00	34462.00	1.00	57547.00	40081.00	135128.00	38791.00
Cromolyn	1.00	1.00	1.00	1.00	1.00	7859.00	1.00	13450.00	1.00	18020.00	1.00	17586.00	22008.00	21041.00	7117.00	9070.00	8697.00	15565.00	1.00	16034.00	1.00	24800.00	1.00	46855.00	14728.00
6-Hydroxynicotinic acid Esi- 1.2479999	19802.00	127760.00	27781.00	1.00	70877.00	22880.00	35654.00	32751.00	45192.00	47211.00	29274.00	41290.00	23510.00	44805.00	1.00	22331.00	40260.00	38158.00	12549.00	36842.00	27574.00	49178.00	83367.00	67908.00	38553.00
C10 H3 N2 O4	1.00	19641.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	8823.00	1.00	31437.00	1.00	31479.00	1.00	53197.00	1.00	52529.00	1.00	1.00
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide Esi- 7.6340003	11891.00	88955.00	13811.00	1.00	32487.00	1.00	1.00	1.00	39994.00	1.00	36944.00	1.00	9686.00	1.00	1.00	1.00	15163.00	1.00	1.00	1.00	12803.00	1.00	1.00	1.00	1.00
Abscisic acid glucose ester Esi- 5.624	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	12741.00	1.00	14853.00	11768.00	20878.00	1.00	1.00	1.00	9012.00	7710.00	8808.00	18912.00	13662.00	46133.00	36626.00	10965.00
C24 H12 N	1.00	32566.00	1.00	1.00	44910.00	1.00	29612.00	1.00	35842.00	1.00	19706.00	1.00	1.00	1.00	6414.00	1.00	12027.00	1.00	1.00	1.00	9899.00	10600.00	28142.00	1.00	1.00
C19 H14 N6 O9	1.00	24400.00	1.00	1.00	1.00	1.00	10110.00	1.00	8093.00	1.00	1.00	10588.00	1.00	7698.00	7511.00	1.00	1.00	1.00	15278.00	11227.00	45229.00	12984.00	194426.00	9189.00	10261.00
Tyramine-O-sulfate Esi- 3.0179996	13844.00	41065.00	17880.00	1.00	52229.00	12630.00	39511.00	15184.00	51475.00	20332.00	15927.00	18203.00	23020.00	21360.00	23798.00	1.00	38362.00	14516.00	20172.00	13076.00	35630.00	16415.00	51647.00	33770.00	15203.00
C20 H22 N11 O	9222.00	20873.00	10068.00	1.00	1.00	1.00	25271.00	12528.00	34706.00	30071.00	1.00	35325.00	19979.00	21569.00	11465.00	1.00	38151.00	14911.00	1.00	23227.00	1.00	23236.00	15505.00	39326.00	15424.00
C5 H6 N6 O5	1.00	1.00	1.00	1.00	1.00	9528.00	1.00	7558.00	1.00	14421.00	1.00	15316.00	1.00	16649.00	1.00	14795.00	10686.00	9866.00	1.00	14944.00	1.00	13354.00	1.00	41906.00	13025.00
C7 H3 N5 O S	34330.00	81162.00	75841.00	1.00	140734.00	30173.00	89445.00	31852.00	66993.00	42126.00	19434.00	44288.00	57271.00	34710.00	56431.00	30084.00	70255.00	26259.00	79470.00	42541.00	75438.00	54917.00	110526.00	75350.00	47387.00
C12 H16 O10	1.00	81596.00	1.00	1.00	14242.00	1.00	1.00	12712.00	14693.00	24706.00	1.00	17956.00	1.00	13896.00	1.00	1.00	19663.00	1.00	1.00	18012.00	1.00	27650.00	28018.00	64261.00	1.00
C20 H14 N8 O15	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	16883.00	1.00	46243.00	1.00	1.00
L-Fucose Esi- 1.2330003	36301.00	264830.00	45861.00	1.00	79446.00	39602.00	64546.00	58982.00	78832.00	49615.00	73932.00	77357.00	33557.00	64152.00	39233.00	34823.00	64053.00	45863.00	24957.00	57393.00	57518.00	1.00	150804.00	118495.00	53340.00
C14 H16 N5 O5	1.00	22729.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	13754.00	1.00	15301.00	7627.00	18288.00	7299.00	1.00	11487.00	11127.00	1.00	13265.00	1.00	13606.00	13508.00	37019.00	11155.00
C3 H2 N3 O S3 Esi- 0.79	1.00	1.00	70004.00	1.00	95584.00	126286.00	1.00	1.00	123619.00	1.00	58831.00	1.00	147071.00	1.00	63606.00	1.00	1.00	132328.00	137842.00	1.00	62062.00	1.00	1.00	1.00	98034.00
C15 H20 N7 O4 Esi- 5.923	1.00	21728.00	9275.00	1.00	7747.00	1.00	21056.00	10285.00	29086.00	16482.00	7776.00	21126.00	17140.00	15631.00	14863.00	1.00	20894.00	14403.00	1.00	11150.00	1.00	10482.00	1.00	27678.00	11873.00
C16 H19 N8 O	1.00	1.00	1.00	1.00	1.00	1.00	1.00	15900.00	1.00	1.00	1.00	1.00	7762.00	1.00	13285.00	1.00	1.00	11334.00	14408.00	1.00	7563.00	1.00	1.00	1.00	1.00
C13 H11 N4 O4	1.00	16389.00	1.00	1.00	1.00	1.00	1.00	7161.00	11709.00	10690.00	6913.00	14160.00	12632.00	16865.00	9502.00	1.00	1.00	10987.00	1.00	9072.00	1.00	14207.00	14777.00	32240.00	10045.00
3,4-Dihydroxyphenylglycol O-sulfate Esi- 3.417	1.00	18708.00	1.00	1.00	17984.00	1.00	9684.00	8380.00	10090.00	7133.00	9551.00	15135.00	1.00	18923.00	9736.00	1.00	15877.00	7409.00	1.00	9174.00	1.00	14726.00	36527.00	38761.00	12967.00
C10 H12 N4 O12	1.00	1.00	1.00	1.00	1.00	1.00	1.00	12888.00	1.00	21609.00	1.00	30376.00	1.00	31826.00	1.00	33349.00	10134.00	32847.00	1.00	27407.00	1.00	19033.00	1.00	1.00	30566.00
C10 H16 N7 O4	7982.00	24612.00	18476.00	1.00	33106.00	1.00	12954.00	10635.00	18413.00	16700.00	10336.00	15635.00	8113.00	22535.00	17048.00	9633.00	12459.00	15899.00	1.00	13328.00	17197.00	18956.00	37542.00	34651.00	14849.00
L-Fucose Esi- 0.89299977	385527.00	1.00	392589.00	1.00	509333.00	33196.00	41951.00	21879.00	440377.00	56902.00	226488.00	1.00	1.00	1.00	33188.00	26013.00	93485.00	35747.00	21751.00	40831.00	81719.00	1.00	475005.00	1.00	447746.00
2E-Decenedioic acid Esi- 6.781	10428.00	1.00	1.00	1.00	1.00	15069.00	19611.00	18629.00	24228.00	23829.00	1.00	9022.00	18867.00	15029.00	1.00	9009.00	13237.00	21301.00	1.00	13752.00	1.00	14994.00	1.00	24283.00	11003.00
C6 H8 N3 O5 Esi- 1.535	1.00	59086.00	1.00	1.00	23611.00	37658.00	19277.00	66645.00	95262.00	104918.00	12390.00	109790.00	1.00	55687.00	42350.00	60988.00	65503.00	31879.00	17676.00	30904.00	29700.00	107106.00	40386.00	97156.00	91513.00
C20 H40 N2 O24	1.00	11156.00	10216.00	1.00	10237.00	9557.00	11273.00	11431.00	12369.00	10988.00	11682.00	10661.00	10755.00	10974.00	11654.00	11536.00	1.00	9668.00	11127.00	12256.00	10886.00	10374.00	9522.00	1.00	10613.00
C19 H14 N6 O8	14001.00	1.00	21410.00	1.00	24169.00	1.00	22962.00	1.00	12654.00	1.00	11596.00	1.00	7826.00	1.00	1.00	1.00	8849.00	1.00	12690.00	1.00	10493.00	1.00	1.00	1.00	1.00
Cromolyn Esi- 5.505999	13216.00	1.00	18995.00	1.00	10138.00	1.00	1.00	1.00	1.00	1.00	9500.00	1.00	11521.00	1.00	14755.00	1.00	14609.00	1.00	13795.00	1.00	14115.00	1.00	9109.00	1.00	1.00
Gardoside Esi- 4.694 :198	1.00	93723.00	1.00	1.00	1.00	1.00	1.00	35028.00	1.00	56935.00	1.00	64367.00	33441.00	74942.00	32349.00	24802.00	29250.00	48105.00	1.00	47942.00	25398.00	67448.00	106834.00	149919.00	47036.00
2-Deoxy-scyllo-inosose	1.00	1.00	1.00	1.00	1.00	17570.00	1.00	24752.00	1.00	48283.00	1.00	51416.00	1.00	57288.00	1.00	12560.00	37365.00	33814.00	1.00	42523.00	1.00	41544.00	1.00	50676.00	39302.00
C17 H28 N14 O8	1.00	11017.00	10251.00	1.00	1.00	1.00	9695.00	1.00	1.00	10093.00	11708.00	1.00	10886.00	12289.00	9499.00	10758.00	10811.00	9588.00	1.00	1.00	9187.00	1.00	1.00	1.00	1.00
C23 H2 N O4	15751.00	9031.00	19511.00	1.00	15384.00	1.00	7670.00	1.00	1.00	1.00	12607.00	1.00	17151.00	1.00	13519.00	1.00	13789.00	1.00	10458.00	1.00	14304.00	1.00	19203.00	1.00	1.00
4-Methylumbelliferyl sulfate Esi- 3.8180006	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	19614.00	1.00	1.00	1.00	1.00
C9 H8 N7	8579.00	1.00	6955.00	1.00	9427.00	14702.00	7604.00	13838.00	17525.00	15985.00	8676.00	13400.00	14927.00	13779.00	21849.00	12065.00	28370.00	19361.00	1.00	12302.00	1.00	12744.00	1.00	13421.00	12334.00
C23 H17 N14 O10	15777.00	7215.00	14279.00	1.00	17522.00	1.00	14051.00	1.00	11215.00	1.00	9831.00	1.00	10790.00	1.00	9208.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9196.00	1.00	1.00
C17 H12 N10 O10	17891.00	1.00	15828.00	1.00	16719.00	1.00	16682.00	1.00	13817.00	1.00	14446.00	1.00	14567.00	8278.00	12317.00	8010.00	9608.00	7612.00	1.00	1.00	9473.00	7116.00	12645.00	8466.00	8565.00
C7 H3 N5 O S Esi- 1.2490002	34330.00	81162.00	75841.00	1.00	140734.00	30173.00	89445.00	31852.00	51746.00	42126.00	19434.00	44288.00	57271.00	34710.00	56362.00	30084.00	70255.00	26259.00	79470.00	42541.00	75438.00	54917.00	108920.00	75350.00	47387.00
9S,11R,15S-trihydroxy-2,3-dinor-13E-prostaenoic acid-cyclo[8S,12R]	1.00	1.00	1.00	1.00	1.00	8132.00	8953.00	10093.00	10211.00	10193.00	9170.00	10955.00	11757.00	12283.00	11536.00	10918.00	14258.00	13392.00	12212.00	12645.00	12967.00	13977.00	12945.00	13728.00	12872.00
C19 H2 N O17 S2	1.00	1.00	1.00	1.00	1.00	12949.00	1.00	14329.00	1.00	17945.00	1.00	13321.00	9309.00	7312.00	1.00	15548.00	1.00	9554.00	1.00	15061.00	1.00	14088.00	1.00	1.00	6833.00
C21 H28 N4 O6	9222.00	15279.00	10068.00	1.00	1.00	1.00	20602.00	12528.00	34728.00	30071.00	1.00	36072.00	19979.00	21428.00	10645.00	1.00	38075.00	14913.00	1.00	23227.00	1.00	23271.00	15505.00	11237.00	13792.00
C20 H2 N2 O17 S2	1.00	1.00	1.00	1.00	1.00	13990.00	1.00	9505.00	1.00	7094.00	1.00	1.00	13768.00	1.00	7323.00	8101.00	1.00	9338.00	6195.00	7089.00	1.00	1.00	1.00	1.00	1.00
C10 H5 N3 O5 S	1.00	1.00	1.00	1.00	8960.00	9608.00	7216.00	11293.00	1.00	12214.00	1.00	7471.00	14776.00	8953.00	7296.00	12537.00	11210.00	13064.00	1.00	10263.00	1.00	7033.00	1.00	1.00	7226.00
C9 H5 N5 O S	1.00	8244.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	5792.00	1.00	10496.00	1.00	11233.00	1.00	1.00	1.00	7869.00	1.00	9593.00	8511.00	8206.00	8241.00	15247.00	10599.00
C13 H13 O7 S	10023.00	1.00	1.00	1.00	1.00	11746.00	1.00	11012.00	9651.00	8689.00	1.00	7916.00	8481.00	1.00	9362.00	14174.00	10106.00	10286.00	10099.00	12916.00	10038.00	9740.00	1.00	1.00	12455.00
C12 H23 N O3	1.00	8191.00	1.00	1.00	1.00	7390.00	1.00	1.00	1.00	1.00	1.00	1.00	8961.00	1.00	1.00	12640.00	1.00	1.00	1.00	1.00	1.00	1.00	9114.00	1.00	7507.00
C22 H15 N15 O7	1.00	1.00	1.00	1.00	1.00	11199.00	1.00	12417.00	1.00	13081.00	1.00	12794.00	1.00	11200.00	1.00	9312.00	8951.00	9930.00	1.00	10354.00	8690.00	12300.00	9150.00	14305.00	10078.00
C5 H N2 O7 S	9966.00	1.00	1.00	1.00	1.00	12375.00	1.00	10641.00	10242.00	9040.00	11575.00	14025.00	11717.00	11159.00	12380.00	14174.00	13473.00	14252.00	13244.00	13701.00	14112.00	16018.00	11630.00	14304.00	16439.00
2-Aminobenzenesulfonate	1.00	15090.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
Citrus Red No.2	1.00	1.00	1.00	1.00	1.00	27078.00	1.00	33109.00	1.00	27463.00	1.00	19243.00	1.00	14113.00	1.00	10747.00	10544.00	17733.00	10185.00	23043.00	11271.00	18151.00	1.00	13604.00	16450.00
C22 H22 O4	1.00	1.00	7631.00	1.00	8485.00	1.00	8528.00	8941.00	9152.00	7452.00	1.00	9400.00	7934.00	8107.00	8088.00	1.00	7866.00	8376.00	8544.00	1.00	8395.00	7392.00	7721.00	8524.00	7905.00
C8 H N3 O2 S2	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	8895.00	10526.00	14518.00	1.00	11220.00	11561.00	12742.00	14717.00	13960.00	15451.00	10418.00	13273.00	10208.00	11171.00	13315.00
C12 H8 N3 O13	1.00	1.00	6917.00	1.00	7647.00	8451.00	6840.00	6387.00	1.00	1.00	1.00	6916.00	7347.00	1.00	8871.00	1.00	7172.00	6900.00	1.00	5983.00	6122.00	6860.00	1.00	1.00	5967.00
PE(20:3(8Z,11Z,14Z)/18:1(11Z))	1.00	1.00	1.00	1.00	1.00	6829.00	1.00	1.00	1.00	1.00	1.00	7067.00	7200.00	1.00	6565.00	1.00	1.00	1.00	1.00	1.00	7631.00	1.00	6394.00	7194.00	1.00
C9 H13 N O4 S Esi- 2.337	1.00	173506.00	1.00	1.00	1.00	1.00	1.00	39908.00	1.00	41439.00	1.00	36993.00	1.00	50628.00	1.00	20281.00	18849.00	47392.00	1.00	22202.00	35148.00	39222.00	109328.00	72667.00	39703.00
C19 H18 O24	1.00	1.00	1.00	1.00	1.00	1.00	1.00	7404.00	1.00	15955.00	1.00	15445.00	1.00	28099.00	1.00	8760.00	1.00	16658.00	1.00	16421.00	1.00	22536.00	1.00	85624.00	17749.00
C24 H12 N4 O17	1.00	1.00	1.00	1.00	1.00	1.00	1.00	7610.00	1.00	15638.00	1.00	13200.00	1.00	26493.00	1.00	6928.00	1.00	17158.00	1.00	13186.00	1.00	21582.00	1.00	78681.00	18518.00
C21 H33 N3 O3	1.00	42216.00	1.00	1.00	54358.00	72641.00	1.00	1.00	66167.00	45442.00	61423.00	49635.00	50239.00	58250.00	48737.00	38875.00	1.00	55784.00	42241.00	1.00	49774.00	1.00	36597.00	59997.00	1.00
Phenyl beta-D-glucopyranoside	1.00	1.00	1.00	1.00	1.00	12522.00	1.00	12443.00	13450.00	18341.00	1.00	17081.00	11808.00	16625.00	12099.00	8913.00	21776.00	24724.00	1.00	15926.00	1.00	15258.00	1.00	29637.00	13941.00
Danazol	11288.00	16853.00	9625.00	1.00	1.00	7431.00	13231.00	7654.00	8664.00	1.00	14152.00	45073.00	6722.00	9265.00	6690.00	18326.00	7221.00	11901.00	1.00	13981.00	29614.00	31329.00	1.00	16084.00	7997.00
Glutaral (Glutaraldehyde) Esi- 4.2550006	1.00	1.00	1.00	1.00	1.00	11075.00	1.00	1.00	1.00	1.00	1.00	37774.00	19642.00	46536.00	18367.00	1.00	1.00	40795.00	8758.00	1.00	30467.00	1.00	78651.00	74302.00	1.00
C24 H31 N O4	8177.00	11396.00	6306.00	1.00	1.00	7431.00	8786.00	7654.00	8664.00	1.00	12712.00	35536.00	6722.00	9265.00	6690.00	17571.00	7221.00	9284.00	1.00	8036.00	24978.00	28825.00	1.00	16084.00	7997.00
Phenyl beta-D-glucopyranoside Esi- 3.5380008	1.00	1.00	1.00	1.00	35438.00	16511.00	1.00	21540.00	17402.00	22205.00	1.00	16585.00	12042.00	16345.00	77262.00	13725.00	114631.00	28397.00	1.00	17102.00	1.00	15554.00	1.00	24346.00	13510.00
C18 H26 O11	1.00	1.00	1.00	1.00	1.00	1.00	1.00	7997.00	1.00	14852.00	1.00	15923.00	1.00	17563.00	1.00	1.00	8183.00	11536.00	1.00	11489.00	1.00	17121.00	1.00	35362.00	10660.00
C18 H20 N10 O5	1.00	1.00	1.00	1.00	1.00	1.00	1.00	8751.00	1.00	15462.00	1.00	19621.00	1.00	19527.00	1.00	1.00	11458.00	10538.00	1.00	13307.00	1.00	14168.00	1.00	35496.00	10628.00
C14 H18 N3 O15	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11105.00	1.00	11068.00	13882.00	12879.00	11690.00	1.00	1.00	11419.00	1.00	9922.00	1.00	17699.00	1.00	33672.00	8790.00
C15 H18 N5 O6	1.00	21052.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	10896.00	1.00	13253.00	1.00	12583.00	1.00	1.00	6984.00	9930.00	1.00	11130.00	1.00	13126.00	1.00	33831.00	7985.00
C11 H16 N2 O4	1.00	26140.00	1.00	1.00	1.00	1.00	1.00	7939.00	1.00	15186.00	1.00	14233.00	1.00	16004.00	1.00	1.00	16082.00	11234.00	1.00	10640.00	1.00	14298.00	9108.00	32331.00	10192.00
C9 H10 O6 S Esi- 5.7309995	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9048.00	1.00	10076.00	1.00	19361.00	1.00	9419.00	1.00	16872.00	1.00	13159.00	1.00	18622.00	1.00	31531.00	13793.00
C10 H6 N3 S	1.00	1.00	1.00	1.00	1.00	12529.00	1.00	22444.00	1.00	30775.00	1.00	22998.00	1.00	11105.00	1.00	17348.00	1.00	30003.00	1.00	18998.00	1.00	22796.00	1.00	26549.00	26638.00
3D-(3,5/4)-Trihydroxycyclohexane-1,2-dione Esi- 1.59	1.00	333279.00	1.00	1.00	41943.00	1.00	73369.00	28166.00	1.00	109973.00	49478.00	107101.00	31441.00	103582.00	13626.00	63757.00	91785.00	70509.00	19560.00	87638.00	57500.00	127507.00	124769.00	135288.00	82305.00
dihydrophaseic acid	1.00	15222.00	1.00	1.00	14695.00	1.00	1.00	1.00	7902.00	7237.00	1.00	6865.00	1.00	8589.00	1.00	1.00	1.00	1.00	1.00	1.00	9106.00	7098.00	25779.00	18714.00	6632.00
N-Carbobenzoxyglycylproline Esi- 6.096	1.00	10186.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	8063.00	1.00	7918.00	1.00	10685.00	1.00	1.00	7948.00	11504.00	1.00	9972.00	1.00	11427.00	13128.00	24970.00	7810.00
Dimethyl suberate Esi- 5.6910005	1.00	1.00	1.00	1.00	1.00	1.00	10142.00	16645.00	23416.00	19818.00	1.00	19102.00	1.00	20085.00	1.00	1.00	22803.00	12883.00	1.00	13635.00	1.00	12184.00	1.00	32994.00	20423.00
C11 H8 N4 O13	1.00	1.00	1.00	1.00	16564.00	15634.00	1.00	1.00	1.00	18096.00	1.00	1.00	10986.00	1.00	7702.00	19031.00	13350.00	20533.00	1.00	1.00	9065.00	1.00	1.00	9875.00	1.00
C17 H5 N2 O2 Esi- 4.3569994	1.00	19105.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9221.00	1.00	8800.00	10109.00	11049.00	1.00	1.00	1.00	7004.00	1.00	7438.00	1.00	6622.00	18928.00	16374.00	7993.00
C22 H38 O10	1.00	20108.00	1.00	1.00	1.00	1.00	10421.00	1.00	13956.00	1.00	1.00	1.00	11957.00	8124.00	11130.00	1.00	13649.00	1.00	1.00	1.00	1.00	1.00	12258.00	11938.00	1.00
C10 H16 O5 Esi- 3.9229991	11802.00	1.00	1.00	1.00	1.00	19192.00	1.00	46530.00	25953.00	53110.00	1.00	72711.00	17404.00	70334.00	28806.00	34302.00	43411.00	45302.00	1.00	47647.00	1.00	74285.00	1.00	127497.00	16010.00
C14 H18 N3 O15 Esi- 4.5610003	1.00	1.00	1.00	1.00	1.00	12646.00	1.00	15967.00	1.00	15761.00	1.00	14038.00	1.00	10364.00	1.00	1.00	1.00	9894.00	1.00	11180.00	8990.00	12406.00	1.00	11393.00	10148.00
C16 H31 N16 O5	1.00	14141.00	1.00	1.00	1.00	1.00	1.00	9517.00	1.00	1.00	1.00	9447.00	1.00	1.00	1.00	1.00	1.00	9299.00	1.00	1.00	1.00	1.00	10079.00	11366.00	1.00
Phenyl beta-D-glucopyranoside Esi- 3.5380008 :212	1.00	1.00	1.00	1.00	35438.00	16511.00	1.00	21540.00	17402.00	22205.00	1.00	16389.00	12042.00	16345.00	77262.00	13725.00	114364.00	28397.00	1.00	17069.00	1.00	15555.00	1.00	17895.00	13526.00
C17 H40 N4 O6	7925.00	8048.00	1.00	1.00	1.00	1.00	8226.00	1.00	1.00	1.00	1.00	7736.00	1.00	8949.00	9741.00	8064.00	8035.00	1.00	1.00	1.00	1.00	8258.00	1.00	7766.00	8573.00
C15 H22 N2 O5	41099.00	42376.00	25952.00	1.00	30853.00	28566.00	20751.00	29594.00	25456.00	1.00	26627.00	1.00	18159.00	39385.00	1.00	35417.00	24933.00	46598.00	29365.00	1.00	38544.00	21479.00	25708.00	30269.00	40459.00
C20 H26 N O9	1.00	8999.00	1.00	1.00	9033.00	9501.00	1.00	1.00	9001.00	7353.00	7523.00	1.00	1.00	9141.00	7342.00	7457.00	1.00	8272.00	8218.00	1.00	9002.00	7243.00	1.00	10066.00	1.00
C28 H24 N3 O3	1.00	7423.00	1.00	1.00	8047.00	14272.00	1.00	1.00	9068.00	1.00	8258.00	1.00	1.00	7812.00	1.00	1.00	1.00	10369.00	1.00	1.00	7092.00	1.00	1.00	7936.00	1.00
C14 H18 N3 O15 Esi- 6.6549993	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11105.00	1.00	11068.00	13882.00	12879.00	11690.00	1.00	8697.00	11419.00	1.00	9922.00	1.00	18080.00	1.00	41819.00	8790.00
Chrysophanol 8-O-?-D-glucoside	1.00	7467.00	28459.00	1.00	52750.00	1.00	24080.00	1.00	12008.00	1.00	7737.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	10583.00	1.00	1.00
C27 H48 N3 O15	13513.00	1.00	9762.00	1.00	28886.00	18316.00	1.00	10221.00	1.00	13428.00	1.00	1.00	7900.00	1.00	7711.00	8269.00	9066.00	8126.00	8945.00	1.00	1.00	1.00	1.00	1.00	1.00
Baicalin	7072.00	18050.00	14041.00	1.00	11239.00	1.00	1.00	1.00	9474.00	1.00	11366.00	1.00	7239.00	1.00	11856.00	1.00	14542.00	1.00	1.00	1.00	11825.00	1.00	28208.00	1.00	1.00
C13 H14 N4 O10 S	24061.00	1.00	27255.00	1.00	25242.00	24914.00	1.00	9956.00	1.00	8803.00	1.00	1.00	20382.00	1.00	16337.00	18418.00	12473.00	12244.00	1.00	1.00	9527.00	1.00	1.00	1.00	1.00
C16 H30 N11 O7	1.00	9531.00	1.00	1.00	1.00	9615.00	1.00	1.00	9034.00	10550.00	10121.00	1.00	1.00	9584.00	1.00	1.00	1.00	1.00	1.00	9205.00	1.00	1.00	1.00	1.00	9884.00