Compound	nhilic-12oct16-001	nhilic-12oct16-002	nhilic-12oct16-003	nhilic-12oct16-004	nhilic-12oct16-005	nhilic-12oct16-006	nhilic-12oct16-007	nhilic-12oct16-008	nhilic-12oct16-009	nhilic-12oct16-010	nhilic-12oct16-011	nhilic-12oct16-012	nhilic-12oct16-013	nhilic-12oct16-014	nhilic-12oct16-015	nhilic-12oct16-016	nhilic-12oct16-017	nhilic-12oct16-018	nhilic-12oct16-019	nhilic-12oct16-020	nhilic-12oct16-021	nhilic-12oct16-022	nhilic-12oct16-023	nhilic-12oct16-024	nhilic-12oct16-025
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	84200000.00	82200000.00	75400000.00	87600000.00	106000000.00	30800000.00	91200000.00	36500000.00	82600000.00	41900000.00	79200000.00	51300000.00	76600000.00	56800000.00	66900000.00	43800000.00	55600000.00	45500000.00	28900000.00	33400000.00	46100000.00	43100000.00	79300000.00	63400000.00	43400000.00
Sulfuric acid	8894053.00	117000000.00	4261429.00	1548243.00	1548797.00	6256457.00	7915533.00	5516006.00	10700000.00	64700000.00	9348851.00	2487688.00	4137396.00	26300000.00	8210569.00	5962769.00	3603085.00	1478716.00	6042105.00	2157143.00	2691975.00	2042294.00	3474273.00	2748173.00	7101793.00
C3 H2 N4 S	9241577.00	70300000.00	10500000.00	1.00	21500000.00	15500000.00	18800000.00	14200000.00	25100000.00	17600000.00	1.00	16300000.00	7039416.00	23600000.00	13700000.00	9750368.00	15800000.00	11000000.00	1.00	13600000.00	12500000.00	16300000.00	20500000.00	26600000.00	13400000.00
2,3-Naphthalenedicarboxylic acid	2018010.00	63900000.00	2671440.00	14700000.00	4661515.00	4387221.00	4218900.00	7025017.00	5811006.00	9574955.00	2545904.00	6625739.00	2917263.00	6304669.00	2885447.00	3742764.00	5498341.00	5641022.00	1249076.00	4951199.00	3054538.00	6538799.00	10400000.00	10100000.00	4641192.00
Pseudouridine	14300000.00	45600000.00	15800000.00	45200000.00	24400000.00	15700000.00	19100000.00	15300000.00	22100000.00	22300000.00	23300000.00	18400000.00	12900000.00	24100000.00	13800000.00	12200000.00	17200000.00	19300000.00	7385832.00	15500000.00	14600000.00	15500000.00	22400000.00	26000000.00	14700000.00
Alpha-N-Phenylacetyl-L-glutamine	1427385.00	32300000.00	1701292.00	35000000.00	6166805.00	6555201.00	6050934.00	9950097.00	8711246.00	14000000.00	9876577.00	13800000.00	4835143.00	9766302.00	4983378.00	3986001.00	6353527.00	6508540.00	2083902.00	5311243.00	5161435.00	8073895.00	16900000.00	21200000.00	6099562.00
4-Sulfobenzyl alcohol	1380384.00	26100000.00	1064556.00	29800000.00	1673577.00	13500000.00	1957925.00	17000000.00	4370229.00	19000000.00	11500000.00	19200000.00	9409249.00	16400000.00	9680869.00	10100000.00	10900000.00	13200000.00	5195815.00	11700000.00	8011154.00	14900000.00	15500000.00	21000000.00	13200000.00
C5 H5 N5 O3	20200000.00	28300000.00	16800000.00	31600000.00	22200000.00	27100000.00	24100000.00	23700000.00	16100000.00	22000000.00	17500000.00	26700000.00	14000000.00	28200000.00	21100000.00	24700000.00	26700000.00	28500000.00	10400000.00	23100000.00	20300000.00	26200000.00	12400000.00	29200000.00	25800000.00
C5 H4 N4 O3	322054.00	23700000.00	290659.00	18100000.00	1684991.00	1155700.00	2838323.00	2030874.00	539138.00	3745655.00	905264.00	3564241.00	127092.00	6330847.00	652455.00	1360829.00	2776399.00	3815623.00	69435.00	1058579.00	723638.00	2775572.00	964598.00	10100000.00	2121080.00
Creatinine	7599352.00	29600000.00	8040340.00	25600000.00	14300000.00	9168302.00	10600000.00	12000000.00	13000000.00	14100000.00	15200000.00	14600000.00	7139467.00	15000000.00	7688212.00	8471671.00	10900000.00	12100000.00	5045124.00	11000000.00	8930826.00	14000000.00	17700000.00	20700000.00	10700000.00
Lathyrine	3688173.00	34900000.00	2650997.00	4547161.00	3497201.00	1421897.00	3245757.00	2068030.00	4701899.00	3628579.00	2359064.00	2255843.00	1086109.00	2884807.00	1830653.00	1306091.00	9185001.00	1688636.00	4973921.00	1549571.00	13800000.00	2146378.00	12800000.00	3055586.00	1775826.00
4-Carboxyphenylglycine	2336810.00	12100000.00	2098780.00	19200000.00	3049222.00	2795436.00	1884269.00	6935126.00	2323457.00	10200000.00	2637898.00	12700000.00	1563002.00	14300000.00	2208185.00	5218940.00	7133461.00	4845779.00	2231384.00	5541622.00	4233991.00	10600000.00	17000000.00	23200000.00	8094641.00
2,4-dihydroxy-2-heptenedioc acid	6087217.00	22200000.00	6154511.00	10900000.00	8910520.00	3160738.00	7225983.00	3791964.00	8156651.00	5110610.00	8845344.00	5220934.00	5708685.00	5849845.00	4866568.00	3446746.00	4885017.00	3796298.00	2523981.00	3362531.00	4310461.00	4467558.00	10800000.00	7422104.00	3839496.00
Indoxylsulfuric acid	3725630.00	20700000.00	4601238.00	18500000.00	8651242.00	6643329.00	8106581.00	9250648.00	10500000.00	11600000.00	10500000.00	13100000.00	6416226.00	13400000.00	7069404.00	10100000.00	9655919.00	12000000.00	6469759.00	8761334.00	12000000.00	11200000.00	20500000.00	16000000.00	11000000.00
Meliternatin	23535.00	18800000.00	26746.00	1915529.00	997446.00	110883.00	53828.00	3931392.00	59889.00	2743495.00	31729.00	3928836.00	18469.00	1391451.00	37743.00	956225.00	1783043.00	697641.00	26083.00	946737.00	506796.00	5119432.00	5112430.00	6027948.00	2282265.00
2,3-Naphthalenedicarboxylic acid Esi- 2.7720006	239615.00	29400000.00	289742.00	21400000.00	608489.00	378538.00	323439.00	3971580.00	416507.00	7300977.00	223365.00	5196005.00	218765.00	924076.00	285820.00	1973933.00	648853.00	5446542.00	122267.00	534394.00	450947.00	3977158.00	5413490.00	8851788.00	2797927.00
C4 H2 O4	5186282.00	23900000.00	4740686.00	11700000.00	7205938.00	8818769.00	5965945.00	10600000.00	5759368.00	14300000.00	2883698.00	10300000.00	5956005.00	8155180.00	7258115.00	9285864.00	8362994.00	11200000.00	3501483.00	8866780.00	7750114.00	9619226.00	8133194.00	9137053.00	8331974.00
C15 H23 N O9	1066228.00	17700000.00	776022.00	2253469.00	2203393.00	64138.00	1405914.00	100440.00	1688258.00	246536.00	728318.00	234561.00	252018.00	337738.00	287649.00	93615.00	2118986.00	146712.00	446205.00	79085.00	6121677.00	165496.00	15900000.00	643795.00	148899.00
4-Carboxyphenylglycine Esi- 3.685999	1623548.00	10300000.00	1585497.00	12700000.00	4808244.00	2173269.00	3969198.00	2794809.00	3762132.00	5327037.00	3024615.00	6741553.00	1428343.00	6356228.00	1407535.00	2729015.00	2168114.00	2001844.00	1004319.00	1760924.00	1962151.00	3566004.00	7622638.00	10400000.00	3192457.00
Thioguanine	946374.00	18800000.00	1092998.00	9015824.00	3570310.00	340267.00	2308313.00	635227.00	2079751.00	886228.00	1869928.00	909324.00	501646.00	1273094.00	649070.00	403798.00	949702.00	499280.00	169696.00	360695.00	557500.00	657591.00	4792148.00	1641940.00	468401.00
Glutaconic acid	15300000.00	51200000.00	9710538.00	41500000.00	15900000.00	9459892.00	13000000.00	15600000.00	17400000.00	18200000.00	16600000.00	19400000.00	8275690.00	22500000.00	10400000.00	10100000.00	16000000.00	16800000.00	7119097.00	13500000.00	12200000.00	18200000.00	28800000.00	29200000.00	14900000.00
C7 H10 N2 O6	610165.00	16500000.00	825128.00	4095190.00	1371749.00	1838897.00	1750452.00	2041314.00	1738837.00	2715622.00	1070274.00	1902592.00	1565263.00	1801085.00	1305282.00	1682464.00	1641970.00	1642019.00	411776.00	1453977.00	945309.00	1883094.00	2963173.00	2920804.00	996506.00
Thiarubrine A	75148.00	17900000.00	208752.00	7545137.00	5648346.00	64166.00	13000000.00	45904.00	5066523.00	1334356.00	13100000.00	1695224.00	56791.00	3226789.00	191349.00	70381.00	60685.00	430910.00	5110382.00	1018989.00	4614251.00	191684.00	20000000.00	832500.00	2189381.00
Quinol sulfate	6378456.00	15200000.00	7812354.00	10300000.00	13000000.00	2768500.00	10500000.00	2647060.00	9653054.00	3033128.00	13400000.00	3895764.00	6965771.00	4538817.00	5475072.00	3457319.00	5619319.00	4005610.00	3514298.00	2970984.00	6314244.00	3158785.00	14900000.00	375106.00	3291605.00
p-Hydroxyphenyllactate	1707460.00	2824278.00	1738451.00	2990054.00	2932066.00	2191206.00	2390123.00	3000835.00	1991608.00	1468333.00	2645292.00	2934848.00	1152811.00	3684425.00	1338257.00	3423326.00	2026734.00	2502525.00	1480596.00	2336590.00	2173869.00	4645778.00	3211790.00	3354514.00	3132036.00
Isopimpinellin	432621.00	28500000.00	528025.00	12700000.00	2082435.00	1092755.00	668306.00	3013612.00	1037645.00	4568543.00	585635.00	3484042.00	425951.00	2913048.00	734520.00	1825575.00	2721417.00	3095971.00	200020.00	2284879.00	2015834.00	3598851.00	4549975.00	6597562.00	2422880.00
trans-Zeatin	728351.00	7258023.00	952859.00	11100000.00	2652849.00	1843701.00	1072816.00	2402644.00	1045785.00	2756192.00	828085.00	2546737.00	486164.00	2013423.00	898100.00	1529384.00	2046681.00	2198083.00	388986.00	2229870.00	1964422.00	2522593.00	3171844.00	3875387.00	1553085.00
Pro Thr	220395.00	10400000.00	263301.00	4623786.00	717293.00	632084.00	396727.00	949739.00	448320.00	1565927.00	363211.00	1115945.00	144685.00	1196258.00	160491.00	399159.00	322831.00	660419.00	375453.00	462654.00	2069545.00	670233.00	4731140.00	1469799.00	454324.00
4-Carboxyphenylglycine Esi- 2.2169998	689744.00	8938398.00	870150.00	3067686.00	1698562.00	895128.00	1362751.00	1064228.00	1771760.00	1310240.00	740017.00	1520796.00	930646.00	1549938.00	1053002.00	1008288.00	1717507.00	1105221.00	2576209.00	1019476.00	6772346.00	1264402.00	10800000.00	2155565.00	1170569.00
Phenyl sulfate	2715210.00	11000000.00	3147707.00	10200000.00	4932441.00	2659450.00	4642543.00	2863477.00	6792675.00	2989598.00	7818978.00	3490203.00	2763828.00	3885164.00	2463398.00	2560331.00	2959334.00	3643774.00	1806895.00	3002355.00	3352016.00	3668597.00	7366250.00	4963518.00	2570315.00
1-Methylhypoxanthine	3528179.00	13000000.00	5094467.00	4829048.00	7037160.00	1111051.00	3531451.00	1966858.00	4308496.00	2980185.00	3238253.00	2579592.00	1071804.00	2714168.00	1183009.00	1313111.00	2105391.00	2035108.00	577493.00	1746044.00	1672800.00	2528617.00	4171292.00	4166773.00	1853935.00
2-Hydroxyethanesulfonate	9241022.00	1.00	10400000.00	1.00	21500000.00	15500000.00	18800000.00	1.00	25100000.00	1.00	11200000.00	1.00	7041214.00	23600000.00	13700000.00	9754555.00	15800000.00	1.00	2117334.00	13600000.00	12500000.00	1.00	1.00	1.00	13400000.00
C9 H10 O6 S	455573.00	8088708.00	487198.00	4990452.00	959261.00	622124.00	871725.00	629086.00	757775.00	754429.00	1493427.00	801871.00	823485.00	687856.00	389515.00	358429.00	389732.00	297396.00	272039.00	243813.00	602950.00	402039.00	5581308.00	768587.00	407012.00
5-Hydroxyisourate	5569686.00	3394525.00	3691722.00	6173030.00	5975168.00	6826073.00	6429878.00	6516887.00	3999217.00	6515342.00	3918798.00	6572692.00	3420091.00	7043272.00	6015054.00	7204798.00	7628615.00	8160993.00	2473719.00	6198281.00	5625081.00	6828893.00	2393182.00	6533797.00	6614781.00
N-Acetylgalactosamine 4-sulfate	324253.00	8163778.00	360534.00	3439694.00	834099.00	480573.00	729193.00	601345.00	744873.00	1226564.00	843770.00	1108039.00	251757.00	1421386.00	294498.00	358795.00	533682.00	781857.00	154903.00	608954.00	388498.00	1021314.00	1480038.00	2279031.00	566281.00
Threonolactone	4065909.00	2977856.00	3862237.00	4821416.00	5243784.00	2380016.00	2314925.00	3900665.00	2295263.00	6149803.00	1264246.00	1674334.00	6520777.00	1294187.00	3567053.00	6737976.00	4205555.00	2416887.00	522855.00	4615185.00	2808454.00	5359138.00	2187931.00	1917324.00	1831803.00
(S)(+)-Allantoin	754736.00	3274978.00	781571.00	1639730.00	1819611.00	1300987.00	1527138.00	2366131.00	2549833.00	2919325.00	978707.00	3913446.00	792641.00	4291400.00	1355366.00	1649505.00	3303826.00	3059782.00	1200962.00	2487509.00	2096547.00	3662259.00	3753024.00	6709033.00	3205967.00
C8 H7 N O5 S	494238.00	6880893.00	667072.00	6962663.00	1650136.00	642995.00	1407689.00	1358060.00	1991120.00	2666572.00	2128880.00	3103019.00	510130.00	2958282.00	606533.00	1033006.00	829044.00	1750875.00	854418.00	1375011.00	1917095.00	2006773.00	4736726.00	3564539.00	1767632.00
Ramentaceone	587081.00	9039717.00	661297.00	3458017.00	1909834.00	1147955.00	842562.00	1622922.00	1234876.00	2367467.00	590142.00	2029886.00	519200.00	2385859.00	1204050.00	1177068.00	2039025.00	1639382.00	230798.00	1408310.00	1266721.00	1934075.00	2156591.00	3212850.00	1567507.00
Patulin	695970.00	3591777.00	808968.00	6643999.00	1617018.00	1874426.00	1091219.00	2132659.00	1046123.00	2481770.00	719160.00	2104224.00	1194166.00	2224264.00	1515208.00	1900566.00	2030226.00	2991805.00	725976.00	1874013.00	2126990.00	2168358.00	3183393.00	2808164.00	1950874.00
4-Methylumbelliferyl acetate	1773713.00	7080062.00	1301087.00	1715567.00	1434698.00	756291.00	1282626.00	1009480.00	1854441.00	1578595.00	801375.00	1035806.00	587181.00	1158016.00	1002528.00	659621.00	4414274.00	918844.00	2619347.00	759812.00	6577105.00	960711.00	4799365.00	1202358.00	880169.00
Tamarixin	1.00	1991125.00	1.00	692399.00	1.00	1.00	1.00	1.00	1.00	71555.00	1.00	132929.00	1.00	129790.00	59892.00	1.00	42327.00	1.00	1.00	59894.00	203890.00	119129.00	5702719.00	322900.00	74417.00
5,6-Dihydrouridine	1398890.00	5281473.00	1504280.00	5747957.00	2713661.00	1549842.00	1835961.00	1911448.00	2057021.00	2166445.00	2260673.00	2080305.00	1306905.00	2130600.00	1321364.00	1259102.00	1742381.00	1811433.00	737332.00	1518383.00	1535514.00	1896395.00	3109110.00	2772027.00	1567724.00
5-Sulfosalicylic acid	472869.00	3373871.00	488869.00	4452301.00	737951.00	1416330.00	747827.00	1925304.00	832946.00	2353847.00	1215462.00	2443104.00	987146.00	1939579.00	3169472.00	1225221.00	6178211.00	1629614.00	902012.00	1319563.00	1303183.00	1824230.00	2496230.00	2770656.00	1543716.00
Fraxidin Methyl Ether	401279.00	4621300.00	357700.00	5669787.00	1155508.00	730152.00	1020579.00	1175019.00	831877.00	1519730.00	1001842.00	1768179.00	306427.00	1979133.00	488687.00	712236.00	1076217.00	1301342.00	132745.00	927636.00	632548.00	1597902.00	962084.00	3810108.00	1017149.00
C11 H12 O7 S	287246.00	5064577.00	339711.00	3403251.00	506720.00	359665.00	631559.00	326910.00	454387.00	298647.00	1319357.00	284524.00	998947.00	157568.00	438397.00	101017.00	288713.00	61603.00	209467.00	67590.00	553015.00	113233.00	5320757.00	104344.00	102176.00
Citraconic acid	15300000.00	34100000.00	9813208.00	42100000.00	15800000.00	10400000.00	13100000.00	15700000.00	17400000.00	18200000.00	15400000.00	19500000.00	8065135.00	25800000.00	10500000.00	10200000.00	16100000.00	16600000.00	7163776.00	13600000.00	12100000.00	18400000.00	28300000.00	32500000.00	15000000.00
D-Biotin	1401072.00	5171936.00	1436756.00	4518789.00	3329086.00	607410.00	1955401.00	809325.00	2589049.00	984042.00	2794923.00	1071233.00	801708.00	1011939.00	909918.00	420978.00	1399235.00	580500.00	497577.00	418382.00	1055738.00	681356.00	3360435.00	1250229.00	482857.00
2-Pyridylacetylglycine	203294.00	1955724.00	224310.00	5310640.00	457593.00	299022.00	312542.00	945324.00	411512.00	1142377.00	368097.00	1404150.00	249917.00	597717.00	269272.00	378590.00	551632.00	755991.00	159679.00	371351.00	331228.00	890659.00	2007669.00	2873122.00	473116.00
2-Methoxy-17a-ethynylestradiol	3056565.00	2129116.00	2520641.00	3035304.00	4569564.00	295783.00	3517442.00	434516.00	2791469.00	600116.00	2365811.00	965787.00	2404903.00	1262591.00	1720833.00	676295.00	1260264.00	712280.00	368851.00	337565.00	864271.00	630390.00	2435309.00	1473338.00	627916.00
Trp Ala Ala	14273.00	1708930.00	1.00	1701714.00	19778.00	790928.00	41120.00	1344472.00	16677.00	2212274.00	16133.00	1885594.00	1117823.00	2304999.00	743103.00	879592.00	273270.00	1493771.00	401465.00	1230488.00	978871.00	1736729.00	3973553.00	4453995.00	1198418.00
N-Monodesmethyldiltiazem	1885557.00	4004030.00	1545788.00	4469990.00	3158349.00	578313.00	1977839.00	867646.00	2508449.00	1503027.00	2546187.00	1732477.00	1685627.00	1954689.00	1241276.00	884243.00	1204124.00	1304653.00	341526.00	692791.00	819465.00	1307445.00	1738513.00	2958928.00	1222544.00
Phenacylamine	2870591.00	3599149.00	2328502.00	3493172.00	5022808.00	650007.00	3324350.00	798390.00	2724756.00	954026.00	2557800.00	1262748.00	2238978.00	1447965.00	1747085.00	1015900.00	1406197.00	1062523.00	612831.00	705242.00	1141303.00	991161.00	2891308.00	1755607.00	996213.00
Vinyl acetic acid	3874952.00	12100000.00	3472514.00	12900000.00	5440783.00	3963973.00	4354731.00	5876880.00	5580592.00	6210344.00	4925263.00	7218454.00	3072563.00	8217765.00	3823723.00	3452601.00	5842777.00	6199154.00	2272002.00	5051803.00	4512839.00	6736200.00	7659939.00	7407698.00	5434569.00
mono-Ethyl malonate	723805.00	7887587.00	825904.00	6991195.00	2008248.00	708641.00	1270164.00	1167622.00	1304044.00	1482206.00	1414416.00	1505936.00	694314.00	2660490.00	1022309.00	821357.00	1303005.00	1301805.00	827442.00	1044376.00	2995877.00	1468127.00	6407284.00	2987233.00	1053569.00
3-Indolyllactic acid	501682.00	4441206.00	616525.00	4636006.00	1125341.00	500302.00	854932.00	913861.00	1301815.00	1004724.00	1211875.00	1354628.00	375086.00	1584127.00	749697.00	1284154.00	641385.00	1674893.00	359558.00	834332.00	1036491.00	1484034.00	3556192.00	2335769.00	1303623.00
Nap-Gly-OH	4222499.00	3173351.00	3598507.00	3654695.00	5025305.00	1169795.00	4357347.00	1368162.00	3861721.00	1583969.00	3703360.00	2092639.00	3685342.00	2411050.00	3042450.00	1779946.00	2393142.00	1764742.00	1156490.00	1276539.00	1964151.00	1688954.00	3409640.00	2568962.00	1733425.00
5,7,2',5'-Tetrahydroxy-6-methoxyflavanone	88959.00	4608505.00	117079.00	3651140.00	1104735.00	606680.00	577243.00	809848.00	763960.00	322262.00	163190.00	1198997.00	31062.00	1301678.00	337903.00	153696.00	585517.00	885513.00	33183.00	391197.00	550383.00	574029.00	1442030.00	2458709.00	524237.00
N-Acryloylglycine	282834.00	4836028.00	337236.00	3007674.00	724190.00	369379.00	532116.00	567678.00	747578.00	1056473.00	756953.00	748338.00	259032.00	878259.00	286671.00	370650.00	536693.00	545779.00	178306.00	470735.00	404318.00	697843.00	1457524.00	1875422.00	499355.00
2-Keto-6-aminocaproic acid	463484.00	4587548.00	555265.00	4669307.00	1181229.00	625368.00	704295.00	1019862.00	1012904.00	1248716.00	1030972.00	1326434.00	490940.00	1357989.00	560349.00	581227.00	923908.00	900331.00	324773.00	751090.00	745641.00	1163471.00	2439501.00	2724858.00	782046.00
C11 H12 O8 S	2259469.00	888276.00	1286079.00	921332.00	1511721.00	452079.00	598089.00	1096823.00	947731.00	1193776.00	322881.00	1234107.00	1016792.00	1501146.00	531300.00	531391.00	777893.00	801419.00	966685.00	854381.00	2210360.00	1405653.00	4150992.00	2589862.00	974941.00
Dimethyldisulfide	2875942.00	2908769.00	2594179.00	2733073.00	4435855.00	1777762.00	2194694.00	2001173.00	2046671.00	1566713.00	910458.00	1455395.00	1412515.00	1073554.00	2659093.00	1438987.00	2899339.00	2703735.00	1068095.00	1202030.00	2569701.00	1282032.00	1649316.00	1527977.00	1472325.00
C7 H4 N4 O3 S	202573.00	5019655.00	287955.00	743669.00	1037596.00	425299.00	804235.00	1171931.00	834367.00	1821990.00	268012.00	1224564.00	522106.00	1141183.00	798098.00	789189.00	1432429.00	927394.00	419323.00	1134202.00	806016.00	1748588.00	1897543.00	3008959.00	859281.00
methyl 4-Pyrimidine Carboxylate	456195.00	3825823.00	519303.00	2689709.00	1120513.00	499245.00	762553.00	716502.00	1115060.00	979561.00	1567208.00	949308.00	379303.00	942048.00	425468.00	480966.00	744431.00	671930.00	290651.00	659806.00	614561.00	895001.00	1414818.00	1534990.00	625546.00
C11 H10 N3 O2 S	145320.00	9253891.00	184026.00	4175384.00	746501.00	386570.00	231361.00	1071620.00	342220.00	1650254.00	199949.00	1263344.00	140715.00	1025414.00	248386.00	662907.00	975124.00	1086282.00	68737.00	836016.00	721721.00	1331132.00	1619630.00	2282935.00	871089.00
2,3-Naphthalenedicarboxylic acid Esi- 2.649	281977.00	29600000.00	317070.00	21400000.00	948244.00	840531.00	369746.00	3980192.00	430475.00	7300754.00	205849.00	5191484.00	283268.00	1611474.00	714456.00	1975458.00	1735547.00	5446769.00	260795.00	1569227.00	938193.00	3975036.00	5398291.00	8873610.00	2796942.00
Tauropine	92632.00	3894416.00	107055.00	967920.00	315564.00	110458.00	185775.00	246377.00	284494.00	451835.00	301933.00	344992.00	80645.00	391347.00	84512.00	125382.00	194006.00	405497.00	44765.00	162323.00	121896.00	328057.00	547237.00	848260.00	198304.00
Testosterone sulfate	585077.00	750181.00	965751.00	3345308.00	1942012.00	1292038.00	1063714.00	1629344.00	581946.00	1588210.00	389292.00	1061140.00	710220.00	670220.00	911457.00	712989.00	912724.00	1207642.00	314796.00	741235.00	418298.00	829784.00	883995.00	634554.00	393312.00
C16 H10 N3	336707.00	3263806.00	413662.00	4379605.00	789025.00	207745.00	542083.00	883519.00	697501.00	806553.00	625793.00	996227.00	246714.00	287402.00	368867.00	203428.00	517754.00	552848.00	150384.00	173431.00	306841.00	655176.00	1956059.00	1673608.00	327801.00
Epicatechin 5,7,3'-trimethyl ether	1.00	1690312.00	1.00	738785.00	1.00	124155.00	1.00	243717.00	1.00	344014.00	1.00	432291.00	181609.00	510822.00	157336.00	197727.00	169876.00	256950.00	142484.00	252363.00	639428.00	393501.00	3185293.00	822405.00	302861.00
6,8-Dihydroxypurine	682092.00	3190380.00	540452.00	3793210.00	1408854.00	1180348.00	1043415.00	1400663.00	972523.00	1209528.00	1641517.00	1621103.00	442325.00	1496011.00	622634.00	917812.00	822975.00	1412986.00	360976.00	1197862.00	710189.00	1670835.00	1399363.00	2160215.00	1169147.00
3-Aminopropanesulphonic Acid	141620.00	3783715.00	151592.00	1015786.00	343668.00	144014.00	191707.00	216644.00	324293.00	310036.00	386140.00	217633.00	131234.00	214763.00	139140.00	60908.00	242586.00	75965.00	56726.00	66389.00	149290.00	92436.00	480730.00	156873.00	40060.00
C8 H7 N O6 S	19525.00	3554173.00	57496.00	1311657.00	92161.00	58957.00	227035.00	72504.00	208857.00	101978.00	1038798.00	372743.00	47590.00	1143822.00	44552.00	14315.00	58384.00	17315.00	214001.00	108610.00	28870.00	251604.00	1891399.00	1489133.00	593294.00
Hydroxyamobarbital	95545.00	3304433.00	126091.00	2439408.00	182224.00	196043.00	308259.00	221999.00	263538.00	227969.00	1169880.00	224988.00	93567.00	234109.00	127114.00	142493.00	185134.00	155469.00	54350.00	157347.00	129113.00	286709.00	521122.00	398632.00	106565.00
L-Arabitol	2059196.00	342539.00	2047538.00	114016.00	373301.00	279501.00	2402555.00	36867.00	3310469.00	61597.00	3659197.00	49504.00	1581015.00	52886.00	779481.00	27314.00	47946.00	41564.00	1233725.00	161819.00	28916.00	47913.00	74143.00	81828.00	36182.00
C16 H23 N O7 S	684808.00	1346532.00	839032.00	3148145.00	791611.00	573427.00	731884.00	785186.00	795218.00	709533.00	820281.00	973233.00	288084.00	760814.00	353497.00	557352.00	365059.00	405701.00	232468.00	341844.00	543385.00	463003.00	1159911.00	544725.00	292847.00
C17 H28 O3 S	3599061.00	2672833.00	2945891.00	3568347.00	5363207.00	341474.00	4039878.00	507154.00	3395393.00	725857.00	2947354.00	1065655.00	2884135.00	1496727.00	2057296.00	906131.00	1454195.00	825690.00	1194389.00	439518.00	1007276.00	743825.00	2859510.00	1773652.00	765557.00
(R)-AMAA	361579.00	2096612.00	403629.00	1808171.00	952861.00	539784.00	717706.00	713519.00	998913.00	807904.00	375959.00	874711.00	497125.00	836906.00	578153.00	411649.00	1222962.00	630055.00	322423.00	517891.00	633700.00	693819.00	1499065.00	1440342.00	517717.00
C7 H2 N4 O2 S	1383876.00	3156893.00	2441086.00	2537379.00	3420853.00	424230.00	2606989.00	549138.00	894417.00	510787.00	498467.00	551310.00	1090957.00	635963.00	1708362.00	365265.00	1383182.00	405303.00	1824134.00	583533.00	1696536.00	1037528.00	2925031.00	1355235.00	551164.00
Methyl N-(a-methylbutyryl)glycine	1050432.00	1380404.00	684647.00	1877080.00	881870.00	1031244.00	2560530.00	1354234.00	2368462.00	1964950.00	671417.00	2014730.00	1914309.00	2009147.00	2069474.00	1024197.00	3252257.00	1579147.00	675145.00	1366260.00	865967.00	1601203.00	1226216.00	3172864.00	1337892.00
C7 H6 O7 S	76757.00	881429.00	178444.00	1511536.00	463422.00	246665.00	229330.00	642018.00	342445.00	923511.00	340167.00	1261105.00	98584.00	1633914.00	136787.00	730531.00	115780.00	1143989.00	47383.00	958186.00	95217.00	1433331.00	198074.00	3001236.00	1025982.00
C7 H8 O6 S	342572.00	1125835.00	1293710.00	2386076.00	1267563.00	324899.00	519913.00	1402694.00	422526.00	1443286.00	715162.00	2244215.00	132388.00	2530264.00	505964.00	1139854.00	1864565.00	893571.00	996262.00	1582089.00	1168504.00	2571401.00	1465531.00	3318055.00	2354804.00
1,2-Dihydroxymint lactone	381647.00	2440456.00	342622.00	3350536.00	627615.00	486001.00	612244.00	492744.00	836757.00	558595.00	1122624.00	552285.00	402096.00	654306.00	317135.00	313063.00	440785.00	481992.00	200653.00	426168.00	398527.00	669402.00	1129059.00	1018386.00	427692.00
C4 H4 N4 O2	2490529.00	5424395.00	2087078.00	3520436.00	2855122.00	3283468.00	3055960.00	3373421.00	1963827.00	3289254.00	2154157.00	3687566.00	1810414.00	3901211.00	2654802.00	3273238.00	3652713.00	4079013.00	1276079.00	3034964.00	2616289.00	3585838.00	1452733.00	3056471.00	3425959.00
17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone	1661161.00	1224521.00	1306215.00	1724978.00	2530879.00	134636.00	1906473.00	227964.00	1461979.00	363819.00	1353493.00	536970.00	1351589.00	709777.00	1038938.00	384617.00	734129.00	384320.00	146198.00	184692.00	493875.00	330543.00	1349269.00	840761.00	362934.00
C11 H5 N O6 S	2737811.00	1037282.00	2007203.00	1458903.00	2206846.00	882246.00	2132631.00	935591.00	1888711.00	916942.00	1641663.00	1044729.00	1806796.00	1080385.00	1532874.00	968665.00	1098894.00	825961.00	673973.00	615947.00	682024.00	699343.00	807272.00	745568.00	627727.00
2-Furoic acid	3783566.00	4711680.00	2156653.00	9973152.00	3635392.00	2370879.00	3964375.00	3636616.00	4374783.00	4106821.00	3918284.00	4432869.00	2018265.00	5030689.00	2346024.00	2356385.00	3583242.00	3865500.00	1958574.00	3041464.00	2889929.00	4253364.00	5519519.00	7081249.00	3354476.00
5?-Androstan-3?-ol-17-one sulfate	533546.00	1120588.00	673928.00	2348626.00	1243878.00	634472.00	750933.00	788932.00	635090.00	792174.00	533126.00	644144.00	498162.00	509037.00	635030.00	396238.00	658790.00	655708.00	244276.00	454914.00	387159.00	537757.00	928548.00	599951.00	324642.00
(S)-(-)-Acenocoumarol	553682.00	2713716.00	566672.00	1889689.00	991999.00	558129.00	749975.00	714468.00	848976.00	827741.00	710694.00	889382.00	246010.00	757840.00	357718.00	340579.00	777249.00	450008.00	452706.00	401954.00	1163147.00	494474.00	2617352.00	601742.00	227921.00
7-Cyano-7-deazaguanine	17894.00	2877199.00	70022.00	574201.00	114177.00	23350.00	80104.00	50528.00	95646.00	96219.00	51980.00	47358.00	20414.00	67929.00	24063.00	26507.00	74309.00	31917.00	17787.00	31725.00	45772.00	47352.00	210660.00	167647.00	34828.00
Hydroxyphenylacetylglycine	426446.00	2605625.00	206136.00	2480626.00	188025.00	296257.00	81592.00	394994.00	211256.00	324128.00	434548.00	386292.00	549692.00	345162.00	275611.00	181549.00	428452.00	170169.00	109538.00	159504.00	211351.00	267582.00	1206306.00	543368.00	224365.00
C4 H4 O7 S	871020.00	2736942.00	1150926.00	3007280.00	1748159.00	916224.00	110881.00	1215117.00	242043.00	1439730.00	669779.00	355803.00	724672.00	1070936.00	708752.00	730260.00	934122.00	1129805.00	42765.00	346498.00	579037.00	272266.00	909941.00	485608.00	171526.00
C17 H25 N O9	69876.00	2566112.00	69833.00	849590.00	208588.00	23463.00	128146.00	61692.00	292029.00	108378.00	114174.00	112290.00	18296.00	187877.00	47337.00	54211.00	340971.00	112355.00	99794.00	46674.00	628455.00	122437.00	1883464.00	322082.00	93233.00
2'-O-Methyladenosine	769526.00	1180121.00	690226.00	2583368.00	1541052.00	948323.00	1172971.00	1269864.00	1424137.00	1470076.00	1523253.00	1541799.00	647219.00	1619613.00	807786.00	857766.00	1203212.00	1334932.00	497425.00	1108098.00	995848.00	1464057.00	1941944.00	2281334.00	1186202.00
C9 H10 O7 S	393735.00	2029353.00	337422.00	2970569.00	611057.00	207073.00	479187.00	379432.00	696643.00	424121.00	996547.00	489506.00	306813.00	725384.00	277602.00	244689.00	510171.00	318410.00	143967.00	316547.00	335669.00	570697.00	1308678.00	1050891.00	368489.00
3-Hydroxybenzaldehyde	506913.00	3904432.00	618871.00	4390897.00	1243425.00	948796.00	931712.00	1209533.00	1311838.00	1656568.00	1430968.00	1810813.00	471155.00	2087410.00	867312.00	1150320.00	1038560.00	1502647.00	360783.00	1185099.00	1013024.00	1645544.00	2962238.00	2904672.00	1379336.00
C9 H2 N2 O5 S	689904.00	3520761.00	605533.00	2347073.00	1109141.00	1412651.00	845235.00	1871671.00	817609.00	2556622.00	316080.00	1779254.00	835278.00	1274581.00	1059078.00	1515253.00	1365007.00	2061335.00	402737.00	1432310.00	1186766.00	1683099.00	1369423.00	1552169.00	1348817.00
C7 H2 N4 O2 S Esi- 0.7150001	243041.00	1766797.00	500689.00	1409730.00	1449673.00	302559.00	1619428.00	505475.00	1475038.00	1446907.00	1021552.00	2036759.00	333377.00	2156671.00	518108.00	576323.00	936253.00	954889.00	1496821.00	1420396.00	1840777.00	2437474.00	2703379.00	1466483.00	2111055.00
C4 H2 N O4	386332.00	3417186.00	436122.00	1.00	991743.00	655571.00	986328.00	598391.00	1231757.00	739663.00	1.00	698049.00	303254.00	1051068.00	573505.00	414689.00	663560.00	492038.00	1.00	589173.00	550895.00	694168.00	991415.00	1151296.00	574334.00
3b,16b-Dihydroxyandrostenone sulfate	556509.00	1781903.00	628285.00	2425328.00	1189240.00	573780.00	744713.00	759067.00	726600.00	892394.00	805469.00	887922.00	438914.00	844920.00	505707.00	509890.00	633822.00	819170.00	246045.00	686120.00	429823.00	954589.00	1065774.00	1423226.00	681570.00
p-cresol	513692.00	2403318.00	568308.00	2685686.00	1297210.00	587136.00	843978.00	754224.00	992420.00	800061.00	950955.00	799220.00	664606.00	746108.00	753606.00	430997.00	1167313.00	595864.00	503438.00	439006.00	999340.00	587539.00	1958496.00	1024310.00	510946.00
Theobromine	1.00	217205.00	1.00	39514.00	1.00	156741.00	1.00	596193.00	1.00	1777393.00	1.00	1321681.00	1.00	2673262.00	354056.00	1806950.00	351701.00	2307858.00	62697.00	1973593.00	273298.00	2215478.00	532091.00	2560778.00	2642800.00
4-Amino-4-deoxychorismic acid	375332.00	1772066.00	539519.00	963921.00	1163189.00	257635.00	463328.00	582113.00	427133.00	686781.00	268571.00	888021.00	250549.00	1046116.00	270312.00	437268.00	1022140.00	431925.00	431764.00	556787.00	683619.00	896246.00	2687436.00	1807468.00	757164.00
C10 H4 N4 O4	184783.00	1739002.00	208866.00	606888.00	441760.00	133088.00	285650.00	200205.00	331954.00	244686.00	354896.00	240347.00	113694.00	339146.00	142428.00	136931.00	241718.00	203921.00	66695.00	154879.00	167548.00	266481.00	430963.00	514792.00	185417.00
C12 H12 N4 O7 S	170768.00	2358281.00	258198.00	2260550.00	623019.00	464219.00	281561.00	688042.00	719444.00	830841.00	298666.00	637991.00	427265.00	646212.00	281169.00	373611.00	486024.00	744564.00	77963.00	450545.00	397965.00	621762.00	233609.00	849975.00	198635.00
4,6-Dihydroxyquinoline	75770.00	475480.00	371145.00	411842.00	2407398.00	82864.00	397183.00	145314.00	225709.00	205750.00	197012.00	193719.00	86484.00	76232.00	253425.00	23862.00	388050.00	35431.00	97246.00	27947.00	133971.00	35942.00	246313.00	81548.00	20541.00
C5 H4 O6 S	699587.00	25169.00	471417.00	51487.00	292894.00	37297.00	79358.00	57341.00	2323880.00	71832.00	561952.00	74550.00	81109.00	114636.00	22604.00	41143.00	10896.00	60612.00	264962.00	60264.00	211157.00	82108.00	82061.00	176529.00	63445.00
Vanillin	29575.00	1.00	22268.00	189392.00	1.00	34862.00	1.00	42269.00	1.00	53776.00	40528.00	1.00	33131.00	2476723.00	26215.00	397139.00	40322.00	300320.00	1.00	170671.00	22749.00	168499.00	1.00	1.00	483011.00
Quinol sulfate Esi- 0.7929998	6507843.00	1379099.00	8020255.00	2137365.00	13300000.00	375479.00	10800000.00	867031.00	9882278.00	1004246.00	13600000.00	1437267.00	7099416.00	1538622.00	5575613.00	894077.00	6549189.00	753723.00	1303794.00	904781.00	1695736.00	269464.00	2052100.00	1947560.00	1101080.00
Burseran	425747.00	1786008.00	449570.00	2390338.00	871353.00	366527.00	577172.00	546388.00	589054.00	627407.00	731525.00	658677.00	275217.00	662765.00	301235.00	347286.00	450108.00	558295.00	157054.00	484691.00	324213.00	716479.00	980601.00	1193428.00	510057.00
C3 H6 N3 O	504196.00	3532435.00	546811.00	2542381.00	1285504.00	421626.00	1074115.00	741781.00	1108499.00	1075938.00	1057745.00	860022.00	425336.00	1579981.00	473784.00	339721.00	899929.00	836839.00	199237.00	695261.00	771869.00	983720.00	2397438.00	1634762.00	478460.00
Syringin	168633.00	2488521.00	137386.00	452681.00	273213.00	1.00	206220.00	45635.00	292926.00	100022.00	110861.00	79426.00	18609.00	120313.00	43359.00	26449.00	344273.00	60291.00	126507.00	30245.00	427602.00	86062.00	1133789.00	214407.00	60515.00
C11 H6 N4 O3 S	787530.00	859538.00	590420.00	716940.00	842174.00	828297.00	856861.00	1098593.00	997365.00	1505981.00	299412.00	1495507.00	1377155.00	1537674.00	888598.00	709769.00	1341078.00	1111915.00	757366.00	1115349.00	1054129.00	1176230.00	1927239.00	2333098.00	1036967.00
5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene	30793.00	1323209.00	88525.00	2244041.00	280407.00	211783.00	209175.00	444041.00	105257.00	332058.00	153458.00	469669.00	29939.00	516722.00	150462.00	246946.00	549237.00	220073.00	177795.00	344352.00	294568.00	608799.00	1554354.00	888818.00	555327.00
C9 H8 N3 S	194284.00	2822217.00	220700.00	1211005.00	706742.00	421673.00	303028.00	557563.00	421698.00	821128.00	178576.00	749602.00	177287.00	840707.00	445192.00	404657.00	717478.00	567927.00	76379.00	513218.00	440578.00	628406.00	724535.00	1113786.00	554904.00
Etiocholan-3?-ol-17-one 3-glucuronide	224261.00	1656885.00	218625.00	2089030.00	446583.00	226921.00	295732.00	332371.00	354646.00	359133.00	472380.00	383802.00	158334.00	433436.00	180803.00	232519.00	243497.00	290803.00	88385.00	229175.00	213544.00	351739.00	821181.00	734280.00	285980.00
Cystamine	370916.00	3439540.00	480152.00	4737259.00	905082.00	1064859.00	670513.00	2028687.00	549034.00	1215646.00	683931.00	1734262.00	439923.00	1967395.00	860605.00	1114149.00	2247997.00	881153.00	820560.00	1362005.00	1252559.00	2417516.00	3355720.00	2470510.00	2023787.00
C10 H9 N5 S	1.00	2036076.00	1.00	837952.00	1.00	151317.00	1.00	234248.00	1.00	336374.00	1.00	303912.00	67733.00	358693.00	54618.00	143469.00	128671.00	290515.00	48452.00	168096.00	173685.00	263370.00	825904.00	708315.00	214206.00
C8 H6 N6 O2	47799.00	2628973.00	50279.00	1789697.00	99686.00	89023.00	45948.00	219932.00	81332.00	376834.00	46093.00	218666.00	38144.00	134702.00	49703.00	85187.00	97046.00	361990.00	14596.00	94119.00	58346.00	183914.00	158509.00	266522.00	115646.00
C9 H4 N4 O2 S	118586.00	383162.00	117043.00	626514.00	123243.00	615516.00	127643.00	1154276.00	120431.00	1631697.00	105428.00	1846588.00	88348.00	1943767.00	123016.00	1248145.00	124960.00	1736709.00	186179.00	1670629.00	278360.00	2271909.00	450943.00	1956298.00	1828807.00
Maleic hydrazide	340400.00	2510654.00	468002.00	2456376.00	1037293.00	677687.00	693172.00	841815.00	604790.00	926511.00	867511.00	811676.00	347637.00	678577.00	350295.00	339924.00	409946.00	592687.00	241688.00	532291.00	737525.00	678240.00	1781396.00	1000786.00	431685.00
C10 H16 N2 O14	1510045.00	3064132.00	1232565.00	2493287.00	1693978.00	1901255.00	1866645.00	2052590.00	1303436.00	2219931.00	1381427.00	2058486.00	1056612.00	2212213.00	1559243.00	1824231.00	1974176.00	2151445.00	792638.00	1727786.00	1561826.00	1962650.00	974229.00	2284414.00	1953546.00
1-Methylhypoxanthine Esi- 1.8559992	1341564.00	2677257.00	1262866.00	1723218.00	1910576.00	804133.00	1267396.00	1182406.00	2175562.00	1583195.00	1971277.00	1601780.00	656606.00	1782424.00	632565.00	774999.00	1226357.00	1249315.00	614297.00	1079575.00	1185533.00	1342809.00	1629162.00	2355534.00	1249285.00
5-O-Feruloylquinic acid	57796.00	3730515.00	151277.00	497829.00	244712.00	202983.00	220302.00	491259.00	466415.00	711558.00	97934.00	394119.00	112940.00	285281.00	90418.00	187009.00	300598.00	314897.00	26414.00	255522.00	90693.00	422330.00	678537.00	650535.00	221817.00
C8 H10 O4 S	106608.00	1820910.00	194183.00	2268786.00	339977.00	641163.00	440462.00	750995.00	611138.00	749217.00	798508.00	711138.00	481214.00	516255.00	524746.00	207241.00	651048.00	261550.00	328289.00	190458.00	538742.00	229559.00	1161873.00	173459.00	117532.00
Phenylephrine 3-O-sulfate	320096.00	2155517.00	325628.00	437502.00	256068.00	255750.00	273937.00	558540.00	297218.00	996597.00	300630.00	900403.00	583475.00	1166135.00	248897.00	435934.00	189647.00	718190.00	164429.00	613169.00	690064.00	916999.00	2052182.00	2160558.00	667789.00
alpha-(p-Methoxyphenyl)-4-pyridineacrylic acid	69188.00	1372441.00	99932.00	2122411.00	426991.00	313129.00	97858.00	441781.00	107436.00	522113.00	50404.00	488476.00	55266.00	368581.00	134109.00	299455.00	374510.00	409290.00	34798.00	416034.00	368613.00	475664.00	638275.00	757462.00	296172.00
C10 H13 N2 O2 S	310363.00	1200286.00	361016.00	1491554.00	701052.00	303980.00	469724.00	440758.00	526031.00	532304.00	559896.00	517010.00	234277.00	497384.00	284309.00	267765.00	417356.00	441243.00	177281.00	351721.00	287919.00	518426.00	744673.00	810394.00	323728.00
C15 H17 N O10	1.00	517653.00	1.00	593150.00	842544.00	1.00	1910521.00	1.00	717481.00	124871.00	1487794.00	115143.00	1.00	310831.00	1.00	1.00	1.00	17885.00	157555.00	55602.00	282113.00	1.00	1403869.00	70538.00	54287.00
2,3-Dihydroxybenzoic acid	332826.00	899478.00	332142.00	1071276.00	710261.00	210731.00	504204.00	495985.00	418866.00	689222.00	356198.00	1024392.00	144024.00	1253182.00	210975.00	696668.00	217334.00	1060327.00	158458.00	893742.00	335845.00	1237590.00	532533.00	2156814.00	902802.00
MID42031:25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 25-hydroxy-16,17,23,23,24,24-hexadehyd	1680139.00	153790.00	1787377.00	447860.00	506477.00	1133726.00	1584593.00	1599886.00	860439.00	841141.00	823937.00	672921.00	1055858.00	716590.00	1044371.00	979866.00	1606808.00	893490.00	1012495.00	1402353.00	723509.00	1082458.00	274550.00	310291.00	1568508.00
(+)-Tephrorin A	21782.00	1737713.00	24510.00	831694.00	105491.00	15832.00	53290.00	44579.00	105296.00	75567.00	87773.00	82558.00	1.00	133659.00	22284.00	40363.00	50147.00	73488.00	1.00	30848.00	50212.00	87409.00	440703.00	246416.00	60096.00
C17 H8 N2	312103.00	236919.00	311688.00	219469.00	259417.00	279961.00	238585.00	240407.00	309646.00	237841.00	366617.00	258044.00	309900.00	268305.00	291700.00	352059.00	387834.00	250951.00	308383.00	247522.00	281941.00	319709.00	251263.00	255179.00	284619.00
C7 H10 N4 O5 S	396219.00	3530881.00	462860.00	1276155.00	704137.00	389958.00	546236.00	489115.00	747536.00	711314.00	703390.00	566443.00	352184.00	806017.00	365302.00	360494.00	524545.00	426589.00	199537.00	412036.00	404295.00	528668.00	627300.00	790921.00	477172.00
Propionylglycine methyl ester	69586.00	2007662.00	50150.00	382991.00	122141.00	90995.00	74244.00	246849.00	69049.00	665770.00	32181.00	497810.00	47859.00	775532.00	96041.00	282331.00	320271.00	446353.00	60643.00	305600.00	107801.00	436790.00	184658.00	912620.00	390575.00
C3 H6 N2 O3 S2	414043.00	2226042.00	347998.00	1133741.00	630570.00	803450.00	495289.00	982726.00	487709.00	1278148.00	211309.00	955005.00	482970.00	712203.00	620071.00	841953.00	750747.00	1065233.00	246456.00	786467.00	686245.00	890595.00	750440.00	842604.00	767015.00
Cardiogenol C	30879.00	269656.00	33773.00	406614.00	107858.00	416680.00	115518.00	690458.00	244672.00	1194482.00	132175.00	1361367.00	235364.00	1345960.00	200112.00	483202.00	824323.00	759274.00	208444.00	690784.00	144141.00	1009833.00	173866.00	2310827.00	733375.00
p-Cresol glucuronide	1.00	1874116.00	1.00	1795212.00	29028.00	248611.00	28320.00	464646.00	86676.00	726717.00	250298.00	532720.00	217714.00	367172.00	145924.00	157291.00	127383.00	228057.00	46029.00	194353.00	101982.00	347373.00	432340.00	948212.00	227683.00
Symmetric Dimethylarginine	60684.00	2145546.00	72178.00	296136.00	137857.00	71146.00	89874.00	98195.00	107195.00	300741.00	89246.00	105557.00	55946.00	158220.00	60050.00	65821.00	99208.00	86760.00	1.00	74501.00	75587.00	98623.00	126079.00	130938.00	90886.00
N-Acrylylglycine methyl ester	19220.00	1478683.00	21478.00	1114118.00	55146.00	154271.00	35956.00	304906.00	44465.00	760984.00	32587.00	579945.00	99393.00	841881.00	192021.00	300055.00	357128.00	502159.00	84794.00	445305.00	305056.00	714205.00	1400440.00	1909627.00	508236.00
8-Hydroxy-7-methylguanine	352713.00	1865022.00	374436.00	1710584.00	865214.00	507668.00	584034.00	734634.00	639687.00	928640.00	797045.00	970448.00	256651.00	902193.00	370757.00	510044.00	627749.00	906650.00	180717.00	587700.00	432323.00	963824.00	845264.00	1376291.00	699880.00
N6-Acetyl-LL-2,6-diaminoheptanedioate	1.00	2102699.00	1.00	214365.00	13669.00	16754.00	1.00	19340.00	16311.00	37446.00	1.00	15932.00	1.00	17741.00	1.00	1.00	1.00	1.00	55944.00	1.00	701549.00	1.00	1549234.00	18368.00	1.00
C17 H28 O3 S Esi- 2.049	1192770.00	1158165.00	1208324.00	1541538.00	950744.00	1145301.00	889058.00	1471195.00	1361606.00	1628567.00	1153889.00	1631900.00	1406279.00	989985.00	960312.00	1427215.00	1319827.00	1745871.00	1127239.00	1394247.00	1411505.00	1447298.00	1232578.00	1600629.00	1367147.00
C11 H11 N4 O5	73475.00	1418519.00	69356.00	1764911.00	379106.00	235040.00	357028.00	397431.00	284360.00	540773.00	172942.00	602375.00	49390.00	676749.00	167466.00	231687.00	370930.00	446893.00	22131.00	311066.00	207694.00	547749.00	322548.00	1189137.00	342370.00
Etiocholan-3?-ol-17-one 3-glucuronide Esi- 4.4950004	184026.00	1258670.00	190962.00	1603909.00	421521.00	180324.00	256416.00	265799.00	319245.00	286517.00	394115.00	260888.00	129294.00	301252.00	138824.00	172805.00	213913.00	248161.00	71281.00	200315.00	157388.00	312028.00	499917.00	602217.00	217307.00
2-Methoxy-17a-ethynylestradiol Esi- 2.049	1152899.00	1463670.00	1122848.00	1438026.00	857564.00	1024454.00	877957.00	1201400.00	908094.00	1359420.00	1134346.00	1350237.00	1099635.00	848997.00	902913.00	1226138.00	1247217.00	1179532.00	1373042.00	1178746.00	1265237.00	1335487.00	1114380.00	1454714.00	1170576.00
C9 H4 N O10 S	478112.00	2077313.00	364666.00	1638270.00	774028.00	935306.00	570883.00	1293844.00	563614.00	1809108.00	202550.00	1215928.00	534545.00	893563.00	710816.00	1019962.00	891343.00	1418714.00	229466.00	986060.00	836598.00	1155326.00	944944.00	1045386.00	978291.00
Deoxycoformycin	66854.00	1711557.00	67099.00	385841.00	135736.00	71236.00	101870.00	109931.00	141135.00	387937.00	124819.00	119927.00	56925.00	194816.00	62244.00	77591.00	103300.00	99462.00	30183.00	88474.00	78827.00	123828.00	151173.00	178916.00	102835.00
C8 H8 O7 S	1242694.00	3077258.00	1169786.00	3079298.00	2204582.00	761609.00	1694543.00	1096945.00	2471565.00	1418884.00	2071557.00	1640735.00	1432122.00	1749667.00	1175301.00	915619.00	1516451.00	1153584.00	799628.00	1088217.00	1313235.00	1501938.00	3001109.00	2617872.00	1109205.00
beta-Cymaropyranose	167991.00	1092286.00	174832.00	1804598.00	374376.00	236307.00	232799.00	317990.00	297026.00	432407.00	327795.00	454828.00	175756.00	430476.00	166901.00	173536.00	352605.00	302827.00	100019.00	288984.00	295146.00	354127.00	614481.00	673449.00	229976.00
C16 H26 O3 S	986208.00	821563.00	833928.00	1023651.00	1429723.00	94354.00	1133614.00	129741.00	907697.00	198279.00	826574.00	297199.00	803332.00	400425.00	613336.00	225590.00	439472.00	232313.00	92106.00	110456.00	296961.00	198718.00	832505.00	497362.00	214428.00
C15 H8 N5 O3	132379.00	1618562.00	122028.00	1307550.00	244611.00	176812.00	147053.00	308499.00	215043.00	370807.00	270220.00	336314.00	97009.00	277224.00	107559.00	168246.00	186809.00	399910.00	62123.00	205102.00	152413.00	351637.00	467095.00	589466.00	246377.00
10-Acetyl-3,7-dihydroxyphenoxazine	1072984.00	6828071.00	1117299.00	1051767.00	1171987.00	1321884.00	1030135.00	1840498.00	1546612.00	2538021.00	1166417.00	1984402.00	938521.00	1568030.00	1011838.00	1238842.00	1647800.00	1724025.00	497968.00	1004342.00	1061186.00	1967135.00	1863071.00	1769084.00	1624362.00
methyl 4-Pyrimidine Carboxylate Esi- 1.7200004	573722.00	1198695.00	543300.00	1168825.00	878232.00	349241.00	658807.00	487518.00	841371.00	499811.00	1667335.00	549017.00	351692.00	541215.00	318611.00	325112.00	498902.00	358706.00	346496.00	300854.00	529006.00	423389.00	831899.00	806707.00	322926.00
L-Lactic acid	1186380.00	2341701.00	1024261.00	4061429.00	1604469.00	1165788.00	1417011.00	1287741.00	1737702.00	1035073.00	2248585.00	1052831.00	935389.00	1826107.00	833787.00	869610.00	968366.00	468133.00	619533.00	1098393.00	893306.00	1200723.00	1201359.00	1249888.00	1072561.00
4,4'-dinitrostilbene	149876.00	1640985.00	172126.00	632919.00	380317.00	130794.00	236167.00	233335.00	323910.00	350564.00	265083.00	253961.00	105045.00	222357.00	144107.00	155717.00	261013.00	280023.00	79479.00	180496.00	187225.00	262486.00	399618.00	316287.00	206899.00
N-Feruloylglycine	57693.00	978397.00	102176.00	1263534.00	287809.00	99547.00	240539.00	326245.00	147968.00	357595.00	150849.00	510555.00	82232.00	579934.00	139438.00	174607.00	478167.00	212778.00	143817.00	337569.00	232933.00	642132.00	1673468.00	1293902.00	532972.00
Phe Thr	81240.00	1047493.00	77636.00	352539.00	215852.00	168071.00	158421.00	316082.00	177814.00	682591.00	62352.00	696251.00	168123.00	794483.00	197787.00	200599.00	444217.00	351470.00	59879.00	401517.00	108376.00	565172.00	500647.00	1498191.00	393990.00
Glutamine	158705.00	2047178.00	171870.00	741144.00	328646.00	186531.00	222069.00	261181.00	265299.00	702709.00	172066.00	223916.00	149703.00	294346.00	162359.00	177793.00	287596.00	292982.00	67308.00	177158.00	212966.00	233734.00	280668.00	250436.00	226456.00
SU 6656	123244.00	382902.00	72847.00	89847.00	118454.00	69321.00	275547.00	33376.00	615321.00	44569.00	1431558.00	127098.00	40345.00	163392.00	69052.00	26214.00	65376.00	35187.00	122048.00	41590.00	43144.00	86051.00	632950.00	232026.00	130099.00
C9 H9 N5 S	40184.00	1477076.00	229098.00	628294.00	1126773.00	50586.00	1191855.00	64417.00	1109667.00	106164.00	268600.00	61432.00	39021.00	51700.00	89515.00	11965.00	461281.00	16176.00	148637.00	11051.00	412928.00	15347.00	985331.00	32802.00	1.00
C10 H6 N4 O3 S	267861.00	1340776.00	458086.00	926886.00	897927.00	213434.00	758788.00	348807.00	630570.00	595993.00	759519.00	666886.00	196178.00	623697.00	226976.00	328391.00	322177.00	264937.00	240280.00	274779.00	507304.00	445924.00	1514120.00	723213.00	369212.00
3-Methylxanthine	209761.00	130105.00	188280.00	118125.00	154732.00	182724.00	142435.00	148518.00	189640.00	136560.00	231112.00	151624.00	155593.00	153768.00	159093.00	223266.00	215573.00	145062.00	193392.00	136593.00	166747.00	194600.00	124116.00	120810.00	169949.00
C6 H2 N4 O4 S	116139.00	232885.00	169917.00	106550.00	1127304.00	493966.00	33565.00	1297416.00	40829.00	1580417.00	68997.00	188638.00	558750.00	1074694.00	687720.00	773394.00	379176.00	1151770.00	1.00	278375.00	164711.00	185392.00	195818.00	227749.00	72252.00
Dihydropteridine	103426.00	1325427.00	142641.00	496575.00	336130.00	107575.00	200953.00	178425.00	255327.00	235650.00	187567.00	246814.00	118943.00	248571.00	134834.00	122322.00	228282.00	180511.00	68554.00	157908.00	179398.00	223520.00	441406.00	499824.00	162814.00
C7 H8 O6 S Esi- 0.7250002	515403.00	1370534.00	460467.00	573345.00	1377559.00	166500.00	1424974.00	1542957.00	1160467.00	1424278.00	489650.00	2206662.00	189887.00	306613.00	190264.00	206247.00	333287.00	205722.00	545483.00	1567308.00	814534.00	2542068.00	885573.00	3285764.00	2332834.00
2-Amino-4-nitrophenol	476097.00	1892989.00	505481.00	1658390.00	868597.00	512611.00	617622.00	475498.00	730946.00	709421.00	782151.00	602419.00	407789.00	778544.00	443702.00	391675.00	567914.00	634356.00	239695.00	492330.00	469524.00	484663.00	765559.00	892504.00	476666.00
Gly-His-OH	29929.00	1387983.00	48397.00	1186156.00	363485.00	204483.00	213530.00	264162.00	282508.00	103899.00	63178.00	389963.00	1.00	444454.00	112476.00	55119.00	191935.00	290376.00	1.00	125519.00	182860.00	186225.00	476773.00	830106.00	173546.00
C5 H14 N O2 S	704716.00	2964872.00	638552.00	3608718.00	1506323.00	690848.00	1071497.00	940020.00	1120349.00	1222120.00	902501.00	793019.00	660306.00	814758.00	724441.00	479967.00	1237864.00	661622.00	563356.00	554100.00	1207824.00	746608.00	2482489.00	1155679.00	564538.00
C4 H4 N4 S	24854.00	1604115.00	24940.00	148747.00	52597.00	16279.00	56595.00	72974.00	138815.00	358652.00	161620.00	406122.00	36207.00	668323.00	68699.00	264583.00	224592.00	317450.00	75751.00	176675.00	133344.00	352290.00	379656.00	879869.00	370590.00
C14 H15 N4 O7	1.00	1267100.00	1.00	762755.00	29246.00	1.00	193372.00	1.00	245369.00	92314.00	347179.00	143470.00	1.00	202477.00	1.00	1.00	33168.00	1.00	52395.00	60165.00	70522.00	126470.00	405826.00	413397.00	131351.00
C7 H2 N4 O2 S Esi- 0.71699977	241640.00	644375.00	499084.00	305807.00	1510203.00	302005.00	1637576.00	506052.00	1453676.00	1465827.00	1012719.00	2029305.00	333919.00	2162665.00	517362.00	578860.00	907770.00	956961.00	1529600.00	1422003.00	925633.00	2460026.00	1562702.00	1549419.00	2112186.00
(R)-2-Amino-3-hydroxypropanoic acid	153206.00	1772568.00	88286.00	614810.00	308277.00	205501.00	254584.00	276715.00	262306.00	996165.00	196279.00	317748.00	206193.00	496383.00	187054.00	232380.00	347122.00	369997.00	64223.00	240911.00	266180.00	326792.00	364068.00	380697.00	308892.00
Proacaciberin	71547.00	1332546.00	27598.00	412160.00	49230.00	12111.00	15767.00	21348.00	52929.00	31507.00	43288.00	30366.00	23699.00	40526.00	22543.00	1.00	191684.00	1.00	32481.00	1.00	107770.00	20751.00	547687.00	60159.00	15905.00
5-Nitro-ortho-anisidine	390923.00	1429721.00	473676.00	1444555.00	809048.00	398117.00	473469.00	628173.00	735219.00	777506.00	522991.00	860044.00	314078.00	774365.00	403629.00	339997.00	870208.00	592579.00	237123.00	491566.00	574268.00	729354.00	1230201.00	1365313.00	470048.00
Bluensidine	188108.00	1.00	220919.00	495554.00	272856.00	80745.00	390726.00	266423.00	363177.00	126369.00	236283.00	341477.00	219828.00	210589.00	324267.00	158307.00	1320641.00	198378.00	657042.00	215120.00	755344.00	266271.00	952810.00	401096.00	180329.00
C16 H12 N8 O6	92051.00	565511.00	74587.00	1040129.00	134526.00	131969.00	63739.00	400361.00	87494.00	579160.00	121088.00	755885.00	47840.00	849675.00	84351.00	299000.00	427866.00	254640.00	91107.00	311702.00	218455.00	621894.00	751100.00	1265113.00	466791.00
Capryloylglycine	264559.00	232137.00	264444.00	432203.00	241666.00	197480.00	229971.00	369068.00	265406.00	555277.00	160648.00	752681.00	168949.00	948625.00	143585.00	494408.00	223449.00	865965.00	114163.00	645779.00	125441.00	844255.00	192632.00	1401432.00	733492.00
3-Ethylcatechol	115657.00	949761.00	141407.00	819754.00	338542.00	145952.00	239442.00	258525.00	343295.00	470408.00	328592.00	600587.00	71586.00	862765.00	169133.00	434357.00	220712.00	646326.00	83539.00	481658.00	206014.00	696297.00	626564.00	1331309.00	587068.00
3b,16b-Dihydroxyandrostenone sulfate Esi- 1.0580001	207283.00	822894.00	144794.00	1346575.00	337409.00	205537.00	223582.00	294182.00	225383.00	304128.00	317581.00	287583.00	148258.00	357268.00	162789.00	223543.00	219734.00	308636.00	117207.00	254955.00	161541.00	371700.00	428863.00	599331.00	312503.00
C15 H12 N5 O4	54433.00	1360384.00	61490.00	721469.00	177718.00	104325.00	89926.00	160103.00	114669.00	100399.00	98488.00	82221.00	53198.00	254562.00	74388.00	141869.00	198633.00	73873.00	18894.00	175804.00	144644.00	194750.00	230019.00	305299.00	191349.00
C6 H2 N4 O3 S	259222.00	224605.00	225833.00	228566.00	29212.00	120191.00	125449.00	158982.00	85926.00	26533.00	139860.00	213719.00	117721.00	820668.00	156179.00	116271.00	216154.00	17440.00	39570.00	21548.00	95060.00	254368.00	190108.00	1425586.00	205790.00
Picein	1.00	857048.00	1.00	1312214.00	32242.00	116196.00	38736.00	146219.00	93457.00	151319.00	191157.00	95010.00	99344.00	40875.00	59961.00	1.00	61141.00	1.00	21207.00	1.00	47132.00	1.00	202665.00	34560.00	1.00
C7 H11 N8 O	126098.00	1437705.00	121895.00	447520.00	197482.00	126595.00	155863.00	173625.00	197390.00	231544.00	208307.00	171753.00	114720.00	205670.00	120136.00	101902.00	162741.00	155339.00	74994.00	131102.00	127042.00	170057.00	238660.00	252248.00	134413.00
C7 H7 N2 O4	1031081.00	9913096.00	876885.00	5367347.00	1270758.00	1666088.00	1613386.00	1592940.00	805255.00	2127069.00	1024010.00	1885546.00	789591.00	1269850.00	1187252.00	1901237.00	2314048.00	2962826.00	561596.00	1593337.00	1492563.00	1567253.00	501000.00	2795334.00	2088240.00
Dimethyl suberate	273949.00	1324991.00	317363.00	956635.00	559396.00	237274.00	584399.00	380216.00	878484.00	547095.00	462731.00	587033.00	449141.00	633780.00	568795.00	287441.00	773976.00	476310.00	319740.00	413151.00	521513.00	585980.00	1355510.00	1085121.00	439939.00
Benserazide	199024.00	564741.00	238180.00	1298265.00	512010.00	218044.00	354141.00	358472.00	456347.00	465442.00	505591.00	485698.00	176445.00	532594.00	176056.00	204505.00	322313.00	360392.00	110308.00	318262.00	246366.00	462547.00	691653.00	885481.00	328140.00
C18 H24 N10 O3	1.00	227396.00	1.00	199613.00	1.00	32611.00	1.00	76984.00	1.00	98998.00	1.00	115995.00	35378.00	140160.00	61113.00	58334.00	54230.00	59614.00	54944.00	65065.00	186745.00	102082.00	1271136.00	205814.00	81294.00
C11 H18 O4	1.00	277520.00	1.00	414543.00	1.00	267888.00	121155.00	472235.00	259596.00	753271.00	132181.00	900944.00	183889.00	1087702.00	179557.00	375217.00	722756.00	496012.00	213107.00	618837.00	153004.00	801304.00	127296.00	1527107.00	586169.00
4,5-dihydroxyhexanoic acid lactone	293791.00	393175.00	392991.00	994608.00	605877.00	588887.00	744607.00	819685.00	957879.00	1020015.00	624370.00	1293942.00	862509.00	1454715.00	1245835.00	586798.00	1652772.00	747901.00	502282.00	856375.00	553827.00	1160118.00	400697.00	1862706.00	891951.00
C8 H8 O4 S	128983.00	704678.00	142719.00	564192.00	200680.00	255168.00	122051.00	408293.00	107859.00	587210.00	73419.00	673544.00	181405.00	795020.00	252987.00	538432.00	381730.00	753379.00	159971.00	650674.00	199580.00	859841.00	417476.00	1237473.00	667013.00
C18 H8 N5 O5	92093.00	106340.00	111375.00	98605.00	115471.00	109542.00	92523.00	76659.00	118620.00	99758.00	146148.00	125739.00	119557.00	101121.00	99107.00	131049.00	119730.00	98119.00	134875.00	92012.00	121220.00	133171.00	109625.00	115405.00	91495.00
C6 H O8 S	2111304.00	618257.00	1323721.00	1955322.00	1410759.00	307571.00	1775001.00	372527.00	1166814.00	459408.00	1155315.00	658290.00	984458.00	846734.00	897638.00	787201.00	812046.00	927953.00	385154.00	657990.00	1110694.00	489013.00	1433770.00	1239241.00	463584.00
NSC 210902	322927.00	1321050.00	354794.00	1185884.00	667873.00	484643.00	238335.00	655728.00	348860.00	776095.00	435690.00	814175.00	374022.00	751366.00	390968.00	470907.00	662766.00	714468.00	219709.00	608264.00	454159.00	785408.00	602462.00	1302649.00	626301.00
Isopropenylacetic acid	1140869.00	735380.00	1247392.00	614673.00	2030575.00	1516168.00	1702505.00	1282624.00	2642397.00	1157289.00	2134673.00	903624.00	1674191.00	2023757.00	1837472.00	1315442.00	2083676.00	2122624.00	890633.00	1520708.00	1304960.00	1889332.00	2248708.00	2923699.00	1332664.00
Trp Glu Ile	1.00	1275854.00	1.00	1086311.00	9623.00	1.00	9764.00	15944.00	18294.00	50582.00	84250.00	48062.00	1.00	19447.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	14955.00	163303.00	169511.00	1.00
C10 H2 N4 O4 S	1.00	1309070.00	1.00	1.00	484412.00	262464.00	1.00	68788.00	1.00	112390.00	1.00	99113.00	1.00	581185.00	307726.00	78955.00	176900.00	47395.00	1.00	166672.00	161389.00	109497.00	254543.00	294629.00	120886.00
C17 H28 O3 S Esi- 1.097	1443308.00	882867.00	1996344.00	2019228.00	961766.00	1153588.00	1871236.00	1393691.00	1797441.00	896995.00	1750535.00	890176.00	1028046.00	990591.00	669827.00	2261269.00	618419.00	1361450.00	797199.00	2033631.00	1111436.00	790677.00	1269450.00	1051823.00	783987.00
?-Hexalactone	587294.00	4449264.00	595832.00	2866772.00	1088969.00	593250.00	1113648.00	767621.00	1301267.00	1018200.00	577289.00	1128090.00	717253.00	1250680.00	718906.00	615040.00	1031112.00	884231.00	552770.00	769142.00	798333.00	995102.00	2002240.00	1956292.00	882014.00
5-Carboxymethoxy-3,4-dihydrocarbostyril	96096.00	793468.00	111597.00	1174569.00	129480.00	91542.00	82144.00	241048.00	78169.00	315613.00	124838.00	430227.00	53878.00	461255.00	77595.00	216662.00	168919.00	181072.00	70056.00	194675.00	120455.00	474915.00	820660.00	832271.00	308942.00
Theobromine Esi- 5.970998	22752.00	903252.00	22409.00	35016.00	38166.00	17827.00	22714.00	28138.00	24341.00	414064.00	25404.00	29609.00	24757.00	101277.00	18235.00	13700.00	21163.00	29390.00	1.00	23067.00	18787.00	44583.00	57656.00	56893.00	32994.00
C8 H17 N O6	105544.00	1308894.00	116150.00	477687.00	217393.00	88352.00	172344.00	149607.00	244549.00	246810.00	207980.00	198287.00	94369.00	273752.00	100675.00	96744.00	191125.00	148726.00	59227.00	124640.00	118703.00	198721.00	276708.00	317537.00	146040.00
C15 H17 N8 O5	125824.00	1176567.00	132151.00	251875.00	459776.00	35941.00	202206.00	59839.00	255194.00	115684.00	198441.00	93838.00	89662.00	128249.00	78552.00	52185.00	90379.00	79918.00	21574.00	50724.00	73604.00	85897.00	178226.00	171055.00	71702.00
C9 H5 N5 O S	69782.00	599315.00	318441.00	592552.00	428524.00	132391.00	162502.00	212959.00	101251.00	246236.00	165932.00	367802.00	198265.00	423620.00	260420.00	286938.00	1224300.00	198655.00	813358.00	214171.00	868591.00	309589.00	977175.00	506384.00	320545.00
DL-a-Hydroxybutyric acid	430395.00	789092.00	350903.00	1138268.00	515039.00	317048.00	400005.00	346117.00	380342.00	445913.00	282090.00	353771.00	379370.00	787882.00	312598.00	818201.00	495800.00	1138191.00	199780.00	789212.00	359760.00	819291.00	632667.00	1228140.00	576011.00
Methyl(S)-3-hydroxybutyrate	354506.00	1164618.00	344569.00	1489087.00	625340.00	359410.00	525162.00	347259.00	581463.00	492162.00	395899.00	453342.00	502053.00	418486.00	307589.00	273105.00	461036.00	392217.00	346946.00	357075.00	480727.00	449015.00	1335844.00	793484.00	312920.00
C7 H3 N O12	84704.00	1163131.00	133932.00	933360.00	316431.00	210317.00	269424.00	351350.00	387422.00	483436.00	397904.00	554398.00	193881.00	567514.00	233214.00	378315.00	423544.00	478100.00	212452.00	314425.00	517099.00	460676.00	1009438.00	700254.00	415646.00
8-nonynoic acid	589177.00	1208093.00	505092.00	2100627.00	794111.00	439536.00	839413.00	522902.00	848235.00	633096.00	436222.00	633306.00	437178.00	772845.00	438703.00	389174.00	768265.00	620960.00	366579.00	535630.00	649471.00	687940.00	409644.00	1165638.00	512995.00
Iridotrial glucoside	1.00	410960.00	1.00	405269.00	1.00	65540.00	48971.00	114158.00	65619.00	403582.00	1.00	452880.00	25031.00	525225.00	109996.00	135317.00	92894.00	154065.00	56884.00	261978.00	201857.00	423901.00	1039086.00	1104770.00	286669.00
C8 H8 O6 S	105401.00	1047274.00	138774.00	1185105.00	343151.00	102943.00	197328.00	192076.00	275087.00	199351.00	352751.00	208474.00	135852.00	169712.00	197062.00	67408.00	363288.00	117273.00	107665.00	248151.00	237158.00	105208.00	713032.00	216893.00	101087.00
Luteolin 7,3'-dimethyl ether 5-glucoside	179228.00	1914887.00	164228.00	1572466.00	276943.00	154118.00	186023.00	135125.00	206384.00	244275.00	200943.00	212725.00	163456.00	130439.00	178233.00	80395.00	167659.00	72334.00	97299.00	40822.00	271269.00	61800.00	1153503.00	254949.00	90212.00
C5 H6 N3 O4 S	553383.00	1024092.00	638220.00	1123982.00	1369721.00	482691.00	1177339.00	558463.00	505458.00	643238.00	1013375.00	740882.00	613202.00	391480.00	262745.00	558699.00	837400.00	170985.00	419439.00	562892.00	723373.00	727132.00	1643074.00	606429.00	662042.00
C8 H9 N O2 S2	152791.00	1072098.00	182411.00	899957.00	358590.00	267851.00	327130.00	378158.00	433002.00	485929.00	436003.00	563217.00	257004.00	574287.00	288176.00	412974.00	394317.00	503145.00	256782.00	354919.00	503243.00	460707.00	985644.00	705231.00	455599.00
4-hydroxy-crotonic acid	41118.00	1152111.00	40910.00	599905.00	65859.00	39542.00	41116.00	52636.00	59452.00	120417.00	38811.00	74609.00	39297.00	87537.00	38859.00	43503.00	51170.00	67895.00	27203.00	46101.00	47950.00	91649.00	170700.00	258860.00	73969.00
Ursinic Acid	1.00	253735.00	1.00	56129.00	70058.00	55144.00	68954.00	204737.00	301142.00	337861.00	46654.00	434629.00	1.00	632548.00	18345.00	149180.00	137377.00	240111.00	1.00	178984.00	20296.00	416805.00	170397.00	1339466.00	288896.00
3-Hydroxymethyltriazolopthalazinone glucuronide	64055.00	1106696.00	104725.00	588405.00	240271.00	103549.00	76224.00	156751.00	231244.00	329607.00	184415.00	187536.00	71547.00	284835.00	86429.00	98395.00	166190.00	141320.00	43523.00	118443.00	106468.00	180650.00	327886.00	303641.00	142688.00
?-heptenoic acid	371825.00	1350586.00	352149.00	1394221.00	594325.00	423250.00	860081.00	563415.00	938562.00	690776.00	658707.00	721461.00	487965.00	756262.00	488638.00	455091.00	873156.00	704751.00	316231.00	598769.00	472471.00	833531.00	864342.00	1374145.00	622122.00
Hydroxycyclohexane-carboxylic Acid	219458.00	468720.00	218914.00	417054.00	271303.00	223119.00	316114.00	381940.00	480231.00	599823.00	269741.00	582365.00	422092.00	453882.00	498778.00	296365.00	731666.00	451401.00	264336.00	397174.00	386514.00	536022.00	444895.00	997298.00	426160.00
C13 H18 O11 S	96899.00	624077.00	90465.00	92712.00	94704.00	107639.00	112452.00	238560.00	262816.00	464096.00	78755.00	471275.00	90467.00	587354.00	121719.00	211127.00	509222.00	311338.00	109679.00	279520.00	140930.00	405415.00	246639.00	977002.00	385312.00
C6 H2 N4 O2 S	211970.00	1020682.00	283943.00	597918.00	474579.00	314834.00	930960.00	336318.00	831256.00	463117.00	602741.00	667458.00	323791.00	719363.00	318655.00	387009.00	289059.00	416215.00	952819.00	525265.00	889465.00	308630.00	1413552.00	907607.00	616981.00
Deoxy-5-methylcytidylate	313923.00	415088.00	360826.00	1077941.00	495859.00	321921.00	390336.00	307948.00	412282.00	402076.00	409097.00	339574.00	295658.00	513148.00	297930.00	296160.00	389263.00	399162.00	156082.00	392216.00	328118.00	338579.00	346495.00	432069.00	363168.00
C12 H16 O11 S	1.00	868166.00	1.00	132836.00	1.00	47292.00	1.00	108387.00	1.00	143817.00	1.00	124365.00	120053.00	152320.00	68615.00	69281.00	57088.00	111892.00	56092.00	86591.00	383862.00	129023.00	991184.00	261736.00	95359.00
4-Methylene-L-glutamate	51870.00	1201103.00	72268.00	559991.00	128587.00	46798.00	76030.00	82108.00	95790.00	225634.00	61534.00	133948.00	16661.00	240162.00	21424.00	92045.00	58739.00	148930.00	24135.00	123017.00	61123.00	199481.00	282451.00	524805.00	139747.00
Tiglylglycine	129305.00	1097137.00	133488.00	817648.00	397163.00	125600.00	305227.00	207528.00	418970.00	337446.00	257336.00	377972.00	120064.00	467366.00	159795.00	182578.00	413296.00	297186.00	120842.00	260996.00	232846.00	399689.00	692279.00	888172.00	299303.00
Lanthionine ketimine	235428.00	718723.00	687835.00	63455.00	1062860.00	242703.00	547115.00	310441.00	301455.00	341438.00	76029.00	67630.00	345715.00	288860.00	284075.00	185627.00	347987.00	252413.00	158610.00	279113.00	203761.00	343734.00	625458.00	495960.00	232864.00
Hypoxanthine	501560.00	2707263.00	335291.00	4243704.00	490480.00	567089.00	369468.00	938947.00	481402.00	654953.00	1289921.00	705099.00	319389.00	650692.00	272173.00	395160.00	363717.00	429408.00	149727.00	480061.00	318566.00	727004.00	843214.00	895813.00	490020.00
C7 H11 N5 O5	462392.00	638494.00	368545.00	195214.00	260071.00	242946.00	299216.00	244992.00	399988.00	306751.00	204943.00	221621.00	193365.00	266016.00	300769.00	208011.00	860485.00	200334.00	880344.00	226095.00	1340420.00	240987.00	475677.00	220845.00	242993.00
C10 H2 N4 O11 S	243267.00	1162233.00	203428.00	994454.00	425495.00	524339.00	328791.00	811166.00	298856.00	1074291.00	112948.00	751235.00	271418.00	474579.00	405918.00	626463.00	507729.00	851286.00	136209.00	543601.00	466910.00	682032.00	544061.00	619084.00	525142.00
C13 H24 N2 O4	1.00	1.00	1.00	1.00	16997.00	16940.00	34264.00	1.00	1.00	1.00	24200.00	1.00	1016494.00	1.00	49022.00	36946.00	1.00	1.00	27611.00	21875.00	471682.00	1.00	1.00	1.00	44497.00
N2,N2-Dimethylguanosine	102616.00	961193.00	124018.00	879691.00	264135.00	144993.00	178119.00	215884.00	258857.00	157377.00	347755.00	299874.00	48313.00	308726.00	90065.00	75222.00	157604.00	220638.00	68520.00	145767.00	144583.00	234687.00	459923.00	574663.00	172700.00
C10 H14 O14	1.00	956417.00	1.00	889940.00	21279.00	13372.00	70273.00	32702.00	1.00	92859.00	1.00	86842.00	1.00	209941.00	1.00	17123.00	61524.00	98798.00	1.00	11026.00	1.00	53705.00	1.00	417980.00	38460.00
C9 H17 N O6 S2	48684.00	937069.00	43581.00	543636.00	116681.00	40135.00	88874.00	55561.00	175680.00	64206.00	183541.00	57145.00	34877.00	53558.00	36218.00	20204.00	69133.00	30084.00	29767.00	23971.00	69860.00	34882.00	339590.00	83641.00	18709.00
2-Methoxy-17a-ethynylestradiol Esi- 1.097	1325797.00	677427.00	1361134.00	1526080.00	570715.00	1038013.00	1543862.00	878523.00	1661602.00	723407.00	1255294.00	869804.00	936665.00	892808.00	1202951.00	1004336.00	557652.00	817366.00	755900.00	762041.00	899366.00	906379.00	1132683.00	752730.00	903180.00
C13 H22 N2 O4	80811.00	973366.00	73339.00	918297.00	137965.00	92904.00	94370.00	126008.00	132247.00	147280.00	266656.00	145284.00	62593.00	176280.00	60673.00	65932.00	87154.00	109002.00	35173.00	82215.00	75315.00	146123.00	304932.00	275968.00	86298.00
C8 H9 O7	423415.00	612050.00	372491.00	1051445.00	552159.00	478453.00	591278.00	721623.00	495884.00	892878.00	667992.00	935026.00	308362.00	1029002.00	379988.00	659243.00	718297.00	616707.00	449498.00	662411.00	632979.00	868829.00	988269.00	1056334.00	783790.00
Orotic acid	140013.00	1033581.00	101312.00	569015.00	228193.00	124055.00	108945.00	159205.00	123704.00	231307.00	79540.00	152100.00	112377.00	152948.00	68788.00	96672.00	150229.00	172304.00	32242.00	127747.00	128037.00	162145.00	179599.00	261011.00	120550.00
C12 H12 N4 O9	60482.00	829382.00	58706.00	644884.00	178150.00	84322.00	139926.00	141776.00	133815.00	213681.00	166326.00	191991.00	44264.00	214749.00	67889.00	86928.00	136121.00	151906.00	24284.00	108685.00	89375.00	169644.00	173632.00	352184.00	120542.00
Allysine	1.00	1129909.00	1.00	218330.00	35278.00	79278.00	1.00	178645.00	1.00	308647.00	1.00	247511.00	157858.00	349576.00	125893.00	157130.00	117983.00	223388.00	49875.00	175570.00	210196.00	242053.00	473388.00	458125.00	226523.00
Secobarbital	83705.00	497538.00	86303.00	347474.00	237209.00	152063.00	90939.00	272476.00	103312.00	459075.00	71567.00	454006.00	93158.00	496557.00	156816.00	288609.00	335016.00	543790.00	68878.00	385146.00	165585.00	376432.00	321036.00	973256.00	322330.00
C11 H16 O7 S2	20484.00	68775.00	186349.00	33306.00	959056.00	21828.00	228125.00	58282.00	72607.00	76686.00	29076.00	62965.00	11049.00	140867.00	29634.00	62917.00	15482.00	25895.00	11288.00	23237.00	45609.00	70925.00	106480.00	104697.00	68014.00
Fisetin 8-C-glucoside	1.00	294944.00	33591.00	115809.00	85930.00	1.00	39072.00	1.00	1.00	1.00	1.00	25281.00	1.00	26434.00	1.00	1.00	37104.00	1.00	1.00	1.00	106708.00	25877.00	979386.00	60490.00	1.00
Eplerenone	144978.00	438430.00	185406.00	945342.00	375235.00	202425.00	187184.00	280405.00	145903.00	296558.00	155096.00	218627.00	133996.00	215635.00	173824.00	173873.00	214123.00	268549.00	70630.00	173974.00	105225.00	245906.00	277025.00	309648.00	154882.00
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene	102429.00	4701862.00	118394.00	5979586.00	800957.00	284114.00	211340.00	1263234.00	230825.00	2403402.00	229828.00	1715713.00	93104.00	870032.00	155854.00	497323.00	785602.00	1.00	97814.00	714934.00	502540.00	1330660.00	1905302.00	2879198.00	950723.00
2-Naphthaleneacetic acid, 6-hydroxy-	630917.00	1085492.00	593239.00	787031.00	787679.00	282120.00	440172.00	413715.00	869191.00	508438.00	1029425.00	465671.00	377291.00	511460.00	364372.00	257054.00	537562.00	369183.00	145910.00	336559.00	338261.00	468147.00	421371.00	649016.00	337933.00
C5 H5 N O4 S	224275.00	552936.00	491563.00	271804.00	1028507.00	179747.00	545993.00	204343.00	417164.00	257831.00	250500.00	237533.00	367265.00	239481.00	384666.00	147526.00	323485.00	188218.00	167301.00	205339.00	183407.00	276793.00	370008.00	410969.00	209568.00
Otonecine	326936.00	109057.00	303678.00	81602.00	950328.00	1.00	584139.00	1.00	401479.00	24553.00	120003.00	48572.00	274876.00	53498.00	190263.00	29300.00	131422.00	27093.00	18744.00	25696.00	31183.00	46206.00	100391.00	105746.00	33320.00
Pongapin	95520.00	548859.00	186591.00	181969.00	760767.00	26276.00	510238.00	48390.00	943164.00	60905.00	335695.00	66348.00	51239.00	74873.00	74126.00	36187.00	148122.00	45909.00	52434.00	48682.00	324915.00	61215.00	715398.00	118605.00	49354.00
C12 H4 N O5 S	899840.00	403893.00	776682.00	719588.00	1015253.00	267231.00	821995.00	303284.00	721187.00	326428.00	665967.00	419014.00	710758.00	460232.00	594601.00	379928.00	457262.00	362862.00	230127.00	258924.00	326647.00	329797.00	471833.00	470760.00	336055.00
C7 H9 N5 S	1.00	960900.00	1.00	1.00	238559.00	96800.00	1.00	203019.00	1.00	281473.00	1.00	140957.00	1.00	92208.00	111409.00	45928.00	108290.00	70250.00	1.00	43667.00	150767.00	90960.00	282912.00	235895.00	50677.00
(3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate	189705.00	931548.00	210102.00	746805.00	421300.00	198493.00	299618.00	281685.00	405242.00	342035.00	432205.00	356285.00	144213.00	378616.00	178200.00	192211.00	284562.00	297312.00	121319.00	257959.00	232546.00	349977.00	507297.00	591688.00	258652.00
2-Deoxysepiapterin	397871.00	4074440.00	374229.00	1456812.00	578671.00	448166.00	463089.00	591037.00	647863.00	896719.00	686336.00	700391.00	323101.00	825361.00	354849.00	399966.00	589836.00	533524.00	336503.00	477991.00	504551.00	538132.00	824742.00	922344.00	532179.00
Gentisic acid	169270.00	2888291.00	133463.00	2279901.00	393418.00	430236.00	317710.00	509489.00	481358.00	553616.00	428439.00	445232.00	77637.00	320540.00	293996.00	197391.00	372662.00	341815.00	103462.00	197322.00	256808.00	188423.00	1258033.00	155429.00	183951.00
N-Acetylgalactosamine 4-sulfate Esi- 1.368	120551.00	8076792.00	497248.00	818042.00	291871.00	480101.00	203382.00	800116.00	277583.00	28297.00	310612.00	1106554.00	103006.00	335285.00	104333.00	476036.00	204649.00	781311.00	64416.00	608010.00	137330.00	226066.00	451465.00	2272503.00	187887.00
C6 H7 N5 O2 S	15399.00	1001724.00	1.00	157620.00	28504.00	16337.00	20813.00	28470.00	34744.00	58263.00	25208.00	43335.00	1.00	58314.00	16804.00	17518.00	27106.00	30909.00	1.00	17924.00	19689.00	32050.00	54850.00	92717.00	27244.00
C24 H21 N8 O10	916440.00	449593.00	769874.00	617402.00	984401.00	271221.00	903232.00	299905.00	816103.00	349585.00	809900.00	449747.00	796128.00	500906.00	668458.00	406602.00	506383.00	384638.00	284473.00	288588.00	450611.00	371046.00	625088.00	491114.00	383022.00
C10 H4 N4 O3 S	289138.00	423269.00	273571.00	168387.00	541718.00	105035.00	582277.00	188077.00	836191.00	286123.00	250726.00	318624.00	365271.00	306037.00	576002.00	141343.00	409407.00	210662.00	200806.00	198427.00	494052.00	256118.00	717520.00	434701.00	212931.00
N-Acetyl-D-tryptophan	298573.00	980421.00	338874.00	822017.00	796881.00	132168.00	516594.00	174378.00	626591.00	216767.00	523295.00	257274.00	218460.00	239665.00	231239.00	109125.00	314593.00	177110.00	100268.00	115895.00	221870.00	184167.00	643187.00	368390.00	135894.00
C7 H4 N4 O2 S	783134.00	1302249.00	324700.00	28628.00	464922.00	177206.00	399746.00	120367.00	473054.00	204961.00	157450.00	415839.00	115765.00	465987.00	113456.00	107016.00	187679.00	208042.00	253037.00	422769.00	445179.00	386227.00	677577.00	979534.00	315210.00
C8 H8 N4 O2 S	123475.00	92770.00	94871.00	95848.00	102421.00	114894.00	102973.00	96354.00	131777.00	105345.00	147266.00	114956.00	121016.00	100974.00	111810.00	129582.00	139100.00	103509.00	133865.00	98156.00	106753.00	132291.00	92242.00	96560.00	108145.00
C27 H8 N6 O2	92005.00	80429.00	106217.00	92346.00	108573.00	94641.00	90349.00	73024.00	104513.00	88583.00	128346.00	106750.00	108678.00	89120.00	88858.00	125092.00	126353.00	87518.00	121899.00	82235.00	106407.00	119537.00	96176.00	89232.00	84954.00
C18 H34 N4 O6	1.00	1.00	1.00	1.00	15242.00	45941.00	28150.00	18755.00	14789.00	1.00	14489.00	127023.00	525344.00	1.00	83228.00	33255.00	76704.00	17776.00	30648.00	139169.00	821210.00	1.00	1.00	1.00	71882.00
D-Mannitol	103060.00	1179241.00	99203.00	191729.00	157437.00	48940.00	112912.00	85148.00	183912.00	183854.00	104741.00	106444.00	45521.00	149161.00	47374.00	67852.00	90850.00	79500.00	36830.00	65356.00	66907.00	111642.00	121244.00	167110.00	78659.00
2-(beta-D-Glucosyl)-sn-glycerol	88446.00	1381894.00	116259.00	153873.00	198715.00	37220.00	196304.00	103338.00	317576.00	259152.00	164400.00	203021.00	45919.00	291730.00	75094.00	112594.00	178659.00	137517.00	111493.00	129440.00	181269.00	180470.00	335469.00	319091.00	169201.00
19-Norpregna-1,3,5(10)-trien-20-yne-3,6,17-triol, (6b,17a)-	725762.00	776389.00	718534.00	917326.00	676349.00	710204.00	705412.00	710217.00	724833.00	584629.00	725411.00	625824.00	707780.00	612913.00	690639.00	654147.00	583388.00	714257.00	691475.00	869091.00	717662.00	801517.00	846350.00	693130.00	909701.00
C11 H11 N3 O8	75464.00	876552.00	80179.00	644886.00	214099.00	101446.00	165725.00	173082.00	158979.00	228738.00	195414.00	224606.00	53805.00	242823.00	86385.00	97068.00	158679.00	177233.00	24857.00	124121.00	109478.00	196565.00	196185.00	388980.00	138979.00
2-Iodophenol	23028.00	989436.00	19056.00	60116.00	36510.00	56665.00	22396.00	67266.00	23839.00	130340.00	15142.00	59481.00	43499.00	48598.00	27410.00	55977.00	30908.00	48536.00	33737.00	48490.00	55384.00	56523.00	33860.00	54956.00	28895.00
C3 H3 N O3	136235.00	576871.00	124932.00	846620.00	179077.00	152838.00	119348.00	332584.00	138500.00	462048.00	157765.00	577710.00	92306.00	629518.00	129184.00	266628.00	348059.00	246198.00	129074.00	279661.00	227204.00	495238.00	764953.00	968088.00	381658.00
C7 H9 N5 O S	1.00	1198035.00	1.00	1.00	59968.00	41171.00	57283.00	75052.00	62439.00	117786.00	60726.00	110428.00	1.00	55577.00	1.00	28342.00	37745.00	88319.00	1.00	29483.00	24523.00	67284.00	164291.00	232580.00	29904.00
4,5-dihydroxyhexanoic acid lactone Esi- 2.4459994	82123.00	858846.00	100759.00	1067237.00	192120.00	168768.00	99207.00	249897.00	230410.00	114349.00	227044.00	336320.00	124874.00	292905.00	169129.00	131313.00	190361.00	262907.00	1.00	181801.00	186754.00	342919.00	201131.00	644443.00	214464.00
ANTU	56208.00	421709.00	1.00	245449.00	117559.00	95670.00	101974.00	171384.00	87677.00	632681.00	31211.00	195857.00	122504.00	342084.00	84501.00	151124.00	212535.00	276205.00	1.00	141674.00	119506.00	192507.00	133935.00	212539.00	205539.00
C5 H12 O6 S	242532.00	935957.00	211432.00	695541.00	343939.00	155684.00	220685.00	166914.00	290532.00	164371.00	313935.00	149283.00	106246.00	104350.00	110936.00	41437.00	184369.00	46110.00	96908.00	36181.00	202740.00	38882.00	549626.00	55967.00	19580.00
C12 H14 N O7	78233.00	838057.00	73394.00	606252.00	181623.00	78746.00	127144.00	131343.00	179773.00	136299.00	188115.00	162138.00	42212.00	142400.00	57436.00	68723.00	96254.00	154847.00	50308.00	93812.00	81280.00	161467.00	247724.00	340463.00	93747.00
N-Methyl-L-glutamate	29102.00	969215.00	37292.00	477614.00	81562.00	37121.00	63543.00	56401.00	97243.00	83687.00	186356.00	74680.00	24708.00	88742.00	30141.00	35707.00	50315.00	50182.00	20212.00	38003.00	41542.00	79355.00	196015.00	158221.00	48297.00
L-Lactic acid Esi- 2.778	342260.00	1.00	377223.00	1.00	1072520.00	661137.00	510908.00	404180.00	572880.00	1.00	536813.00	356273.00	321773.00	1275671.00	292169.00	477494.00	611825.00	1.00	223481.00	474203.00	575759.00	496192.00	1.00	1.00	592279.00
C15 H2 O17	149745.00	845450.00	165687.00	835600.00	352057.00	434119.00	265625.00	598698.00	278781.00	874110.00	85063.00	591694.00	222817.00	400028.00	301874.00	512470.00	439878.00	742404.00	105803.00	437006.00	359698.00	537303.00	455771.00	543595.00	389800.00
Ser Glu	107638.00	918027.00	123597.00	336436.00	246636.00	86784.00	203064.00	122098.00	267286.00	165949.00	232658.00	151605.00	77485.00	177608.00	97873.00	92153.00	167368.00	130321.00	65204.00	114713.00	124900.00	159946.00	287079.00	266259.00	126025.00
C8 H2 N4 O3 S	388492.00	962603.00	859950.00	502852.00	2028847.00	244411.00	877038.00	329268.00	1224270.00	453062.00	608320.00	496096.00	325387.00	516993.00	455775.00	286693.00	617550.00	348671.00	456883.00	308608.00	912073.00	384665.00	1233044.00	703807.00	367636.00
C13 H8 N9 O3 S2	33080.00	791435.00	101676.00	488585.00	284277.00	77924.00	132812.00	143379.00	104149.00	216638.00	131151.00	272756.00	63470.00	351510.00	122441.00	239461.00	616881.00	243564.00	327057.00	155604.00	594392.00	226527.00	861446.00	433488.00	235767.00
Methyl N-butyrylglycine	221181.00	843113.00	191618.00	656498.00	626561.00	181590.00	479844.00	236605.00	532301.00	379148.00	206719.00	402884.00	246640.00	439729.00	197468.00	171736.00	578094.00	285492.00	147042.00	275076.00	283865.00	229141.00	603337.00	964484.00	275389.00
Sarmentosin epoxide	24441.00	986934.00	23808.00	110659.00	61242.00	25078.00	46414.00	45324.00	75386.00	182182.00	47003.00	46135.00	19666.00	80509.00	24021.00	29671.00	42313.00	34288.00	11562.00	32048.00	34701.00	45920.00	62977.00	64678.00	39386.00
C20 H29 N O14	14996.00	750761.00	1.00	537354.00	41215.00	17668.00	16963.00	74830.00	30948.00	184291.00	31883.00	173081.00	1.00	261499.00	1.00	43601.00	82900.00	49930.00	1.00	53383.00	42541.00	141915.00	278763.00	372392.00	101976.00
Propiolic acid	218358.00	1045216.00	246542.00	816916.00	667071.00	234434.00	558685.00	295729.00	899300.00	374946.00	608400.00	343200.00	255409.00	325810.00	252447.00	197621.00	364550.00	337539.00	112317.00	242226.00	239931.00	342315.00	575614.00	687061.00	239454.00
2-(6'-Methylthio)hexylmalic acid	46597.00	823582.00	77792.00	103820.00	72568.00	39070.00	55924.00	60361.00	66724.00	92889.00	46853.00	60122.00	30841.00	57859.00	34179.00	46388.00	69656.00	51347.00	19241.00	43320.00	31830.00	70136.00	137049.00	96264.00	52859.00
Clitidine	152768.00	835604.00	127072.00	692051.00	205428.00	150817.00	172450.00	206926.00	226282.00	202096.00	315068.00	221236.00	101970.00	257325.00	106135.00	124633.00	157606.00	206584.00	73226.00	164667.00	134682.00	246741.00	351232.00	441269.00	187116.00
Hydroxyacetone	183745.00	663144.00	543083.00	869029.00	908330.00	380101.00	749285.00	175844.00	1146570.00	503859.00	544978.00	467680.00	504268.00	429327.00	524695.00	648625.00	485551.00	978989.00	140150.00	585257.00	513593.00	521347.00	725031.00	647247.00	409972.00
Dopamine 4-sulfate	159768.00	664265.00	163739.00	279606.00	428994.00	195692.00	334206.00	314846.00	397748.00	480312.00	186230.00	575646.00	209031.00	636175.00	219836.00	281422.00	590408.00	503755.00	185962.00	424201.00	395388.00	490750.00	619214.00	823051.00	386052.00
trans-Aconitate	76689.00	711361.00	62999.00	1.00	1.00	78442.00	121003.00	244595.00	77018.00	395744.00	1.00	371350.00	16170.00	337938.00	66540.00	150226.00	278437.00	228452.00	23270.00	192909.00	53314.00	373173.00	675779.00	490730.00	253866.00
1-Nitronaphthalene-7,8-oxide	116560.00	831264.00	118992.00	547172.00	243881.00	103290.00	186061.00	161949.00	228705.00	219010.00	187614.00	246294.00	89033.00	248005.00	94393.00	102621.00	201737.00	137047.00	75466.00	118565.00	107230.00	182100.00	387464.00	379565.00	152031.00
C13 H15 N O4	1.00	356474.00	11921.00	72758.00	47570.00	109586.00	22941.00	204917.00	22638.00	327401.00	1.00	358962.00	90802.00	416513.00	101030.00	166827.00	194044.00	275201.00	18367.00	218227.00	29861.00	285418.00	89434.00	810979.00	250598.00
C20 H29 N4 O8	53445.00	501154.00	63278.00	730353.00	121353.00	79262.00	83992.00	105832.00	85041.00	115436.00	81869.00	111751.00	24776.00	99059.00	26888.00	43020.00	38901.00	36953.00	18451.00	22928.00	45126.00	35393.00	196271.00	68047.00	19057.00
Nitrofurazone	206128.00	169160.00	174704.00	658078.00	355092.00	867729.00	295633.00	94206.00	234661.00	503910.00	452853.00	435205.00	144672.00	519441.00	243374.00	245030.00	363598.00	141294.00	91303.00	332496.00	284966.00	476328.00	237706.00	666898.00	293276.00
2-Methoxy-17a-ethynylestradiol Esi- 0.96199995	658202.00	628413.00	615537.00	786047.00	583256.00	657689.00	754573.00	617943.00	647454.00	620885.00	693157.00	763236.00	610187.00	800689.00	680623.00	653656.00	575096.00	653556.00	638938.00	616047.00	717708.00	749943.00	719144.00	524943.00	822165.00
C17 H20 O10	1.00	745781.00	1.00	184967.00	14700.00	1.00	17481.00	1.00	1.00	1.00	36122.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	15240.00	1.00	357169.00	1.00	1.00
(3-Methylcrotonyl)glycine methyl ester	26653.00	865240.00	90902.00	705826.00	127784.00	59834.00	88809.00	160418.00	167996.00	159753.00	315964.00	171524.00	25911.00	184638.00	79724.00	81304.00	74139.00	159621.00	24483.00	114976.00	62598.00	303971.00	230820.00	309345.00	97840.00
C21 H38 N7 O	713710.00	416031.00	675332.00	542221.00	516893.00	595276.00	698227.00	690682.00	546382.00	551422.00	506964.00	518851.00	553956.00	545634.00	560091.00	548320.00	704650.00	540240.00	562792.00	622290.00	513901.00	573258.00	461458.00	452213.00	660698.00
C10 H4 N3 O7	345394.00	511769.00	291710.00	251970.00	797444.00	45136.00	327941.00	72149.00	134340.00	43740.00	99652.00	33392.00	173173.00	201683.00	145280.00	64837.00	406997.00	141020.00	136202.00	83143.00	204801.00	72729.00	167781.00	56211.00	115194.00
Threonolactone Esi- 2.0299995	379218.00	2893435.00	297141.00	4791676.00	5274727.00	284955.00	2326069.00	421237.00	2351304.00	5248556.00	153564.00	225626.00	860994.00	170757.00	417777.00	806760.00	499953.00	307798.00	103455.00	530849.00	3200908.00	5342508.00	2164613.00	225138.00	217915.00
C10 H12 N O3 S	161302.00	823840.00	167456.00	526544.00	305624.00	178303.00	240020.00	211636.00	286079.00	251632.00	347224.00	252916.00	146943.00	308317.00	144861.00	137358.00	205131.00	168978.00	88845.00	174422.00	164484.00	244329.00	407988.00	440208.00	187193.00
Sulfameter	15543.00	610549.00	18653.00	780620.00	55568.00	17882.00	22431.00	172024.00	26419.00	135474.00	18875.00	177656.00	1.00	22338.00	23056.00	22744.00	60725.00	84880.00	1.00	1.00	25774.00	111978.00	442570.00	286700.00	42855.00
BW 246C	101198.00	329467.00	58024.00	544178.00	123860.00	122740.00	333256.00	117575.00	742120.00	239790.00	369929.00	212689.00	94399.00	243411.00	153284.00	70741.00	255699.00	193102.00	47647.00	114327.00	55093.00	166610.00	291853.00	462196.00	102532.00
trans-Zeatin Esi- 2.621	728351.00	7258862.00	952859.00	11100000.00	2626376.00	1843701.00	1072816.00	2402679.00	1045785.00	2756552.00	827381.00	2546737.00	486164.00	2013423.00	898100.00	1529384.00	2046008.00	2198083.00	388986.00	2229870.00	1964422.00	2528455.00	3171844.00	3883110.00	1553085.00
N-Acetylgalactosamine 6-sulfate	86066.00	637529.00	142179.00	238784.00	130607.00	133992.00	110986.00	96904.00	228406.00	129317.00	276044.00	102404.00	78318.00	163181.00	120901.00	55126.00	98324.00	71019.00	56081.00	73806.00	121608.00	102958.00	136759.00	154930.00	89134.00
Nivalenol in acetonitrile	48433.00	800396.00	107441.00	297609.00	211579.00	117119.00	57887.00	182188.00	118463.00	196503.00	87432.00	200616.00	43699.00	240993.00	157899.00	123242.00	227472.00	145470.00	17630.00	125109.00	100736.00	210235.00	186277.00	363560.00	171056.00
4-Hydroxyphenylglyoxylate	26759.00	156067.00	27171.00	109294.00	37192.00	35772.00	33830.00	45553.00	38735.00	47942.00	54342.00	53690.00	909685.00	54222.00	33650.00	57193.00	50729.00	55255.00	32805.00	43651.00	61021.00	57594.00	97090.00	88450.00	42127.00
Marmesin	25091.00	333003.00	40398.00	397154.00	190290.00	156038.00	122714.00	317511.00	273558.00	394891.00	88125.00	346082.00	27636.00	444703.00	54009.00	176803.00	206114.00	315610.00	17559.00	188456.00	50676.00	362712.00	262972.00	881816.00	258871.00
Chaparrin	1.00	448391.00	1.00	723072.00	1.00	1.00	1.00	49292.00	1.00	44096.00	1.00	49296.00	1.00	60544.00	1.00	1.00	1.00	35389.00	1.00	26911.00	1.00	1.00	141843.00	91335.00	1.00
Normetanephrine glucuronide	98483.00	755655.00	100466.00	435595.00	221649.00	42862.00	133158.00	72361.00	171600.00	134646.00	164003.00	106995.00	82666.00	158189.00	81566.00	61338.00	101204.00	91399.00	21004.00	54845.00	75493.00	96645.00	177445.00	181551.00	73517.00
Hydroxyamobarbital Esi- 5.4129996	99918.00	673513.00	72805.00	613823.00	112191.00	40822.00	67228.00	52313.00	78207.00	63413.00	191191.00	60880.00	46445.00	66815.00	37590.00	41526.00	43614.00	56641.00	15585.00	35238.00	28769.00	55698.00	138286.00	113853.00	45482.00
Burseran Esi- 0.9650001	156530.00	572420.00	156775.00	729826.00	323512.00	140815.00	200486.00	179979.00	233840.00	216565.00	268748.00	240333.00	123834.00	234877.00	116311.00	119285.00	160967.00	199368.00	70400.00	158559.00	120053.00	229429.00	354030.00	393810.00	173796.00
(+)-Syringaresinol	28822.00	707037.00	28339.00	229905.00	95257.00	31706.00	61227.00	50045.00	77697.00	103441.00	64036.00	85011.00	20333.00	102914.00	19807.00	33373.00	45691.00	39434.00	1.00	31960.00	29155.00	66950.00	121701.00	139433.00	51036.00
C11 H10 N4 O3	221014.00	764160.00	252083.00	796466.00	402083.00	254800.00	302022.00	236623.00	348018.00	352330.00	386858.00	292902.00	210299.00	402167.00	222173.00	204560.00	280870.00	306200.00	126346.00	249690.00	233816.00	241317.00	368286.00	443619.00	237794.00
N2-Methylguanine	196249.00	659433.00	209397.00	775252.00	466587.00	216288.00	319037.00	274194.00	394475.00	360114.00	443991.00	354670.00	178657.00	337587.00	189346.00	192747.00	254051.00	340940.00	106331.00	261033.00	225997.00	352840.00	370718.00	551611.00	253466.00
Snap	525131.00	2695694.00	378492.00	483753.00	438547.00	219454.00	385855.00	281431.00	548699.00	409078.00	237964.00	270346.00	164273.00	322025.00	289742.00	194028.00	1393790.00	264166.00	827921.00	219805.00	1985703.00	289376.00	1477427.00	347734.00	271810.00
Fisetin 8-C-glucoside Esi- 4.305	1.00	224573.00	1.00	38145.00	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	76249.00	21763.00	772008.00	43028.00	1.00
C4 H3 N5 O3	39396.00	812905.00	43088.00	372507.00	150680.00	13649.00	97150.00	26172.00	87004.00	37292.00	78770.00	37388.00	20119.00	57663.00	25419.00	16914.00	41161.00	19867.00	1.00	14008.00	28733.00	27715.00	200220.00	74504.00	19782.00
Lathyrine Esi- 2.811999	96571.00	1080353.00	105865.00	88301.00	138466.00	98679.00	112119.00	128889.00	182921.00	161091.00	157155.00	134734.00	64889.00	159584.00	65802.00	73688.00	103592.00	64251.00	37472.00	76431.00	73835.00	120370.00	132323.00	169614.00	94316.00
C21 H4 N2 O	108118.00	94885.00	55174.00	44294.00	104878.00	60906.00	52646.00	41733.00	53695.00	49911.00	64855.00	119371.00	61721.00	48395.00	52352.00	34835.00	57136.00	39815.00	74712.00	47086.00	40424.00	64147.00	86684.00	104625.00	50800.00
D-Threitol	225423.00	831166.00	259762.00	673251.00	469520.00	206550.00	336258.00	277032.00	417093.00	337360.00	408485.00	340844.00	188708.00	364974.00	212007.00	189699.00	311680.00	276971.00	138157.00	246593.00	276393.00	329578.00	500988.00	503055.00	271984.00
Didox	542664.00	1435665.00	507700.00	932349.00	880465.00	235709.00	625598.00	76640.00	1070681.00	123424.00	426640.00	143450.00	352496.00	170711.00	331572.00	82044.00	109573.00	122974.00	302714.00	111588.00	556524.00	719152.00	987922.00	1476689.00	128400.00
(R)-2-Ethylmalate	1.00	1188150.00	19161.00	341154.00	1.00	26250.00	56301.00	123917.00	1.00	212796.00	1.00	171617.00	14366.00	249519.00	43838.00	110487.00	171222.00	125640.00	1.00	134086.00	78301.00	154902.00	132642.00	422389.00	123310.00
C9 H16 N3 O4 S	27873.00	362075.00	44678.00	150138.00	158859.00	55299.00	89115.00	133195.00	176487.00	183294.00	79564.00	256111.00	25336.00	326060.00	28131.00	94206.00	106995.00	148034.00	1.00	99572.00	33650.00	224720.00	259293.00	723791.00	155523.00
Matteucinol 7-O-glucoside	44012.00	651718.00	45509.00	477322.00	133376.00	42476.00	89820.00	64878.00	131745.00	18268.00	192341.00	122563.00	1.00	151759.00	27193.00	1.00	55558.00	80068.00	16059.00	22235.00	43525.00	33694.00	247849.00	255139.00	39739.00
Nedocromil	101353.00	278465.00	102821.00	748973.00	78647.00	71011.00	52946.00	137151.00	36442.00	119295.00	79843.00	173940.00	28925.00	173283.00	73191.00	76420.00	179451.00	33719.00	113031.00	45705.00	388063.00	64316.00	603907.00	111775.00	44255.00
1,3,7-Trimethyluric acid	108279.00	1635365.00	122119.00	785205.00	230822.00	123070.00	158690.00	209641.00	227596.00	371837.00	215589.00	245011.00	89775.00	277176.00	109958.00	144207.00	215292.00	239396.00	62217.00	190270.00	181035.00	258092.00	348905.00	461746.00	186280.00
Angelicin	206701.00	868085.00	240575.00	429288.00	424675.00	352139.00	293147.00	431458.00	424958.00	656206.00	268651.00	584509.00	220463.00	596907.00	209973.00	348689.00	530794.00	484770.00	163660.00	379634.00	305371.00	488138.00	339747.00	819231.00	448653.00
C11 H5 N O5	109087.00	949480.00	123775.00	463808.00	325659.00	123840.00	168075.00	189927.00	179009.00	53060.00	227708.00	57427.00	58315.00	382820.00	91829.00	155291.00	190290.00	268436.00	39043.00	219590.00	143458.00	294065.00	114030.00	170355.00	205013.00
(R)-2-Ethylmalate Esi- 3.5989993	1.00	1.00	1.00	52483.00	1.00	83726.00	1.00	142512.00	1.00	248913.00	1.00	299923.00	72219.00	315798.00	28780.00	118123.00	226638.00	182069.00	22240.00	225998.00	1.00	231340.00	1.00	748807.00	228903.00
3-Sulfomuconate	454610.00	667490.00	531581.00	523251.00	1296534.00	152077.00	514049.00	176239.00	483341.00	223163.00	176479.00	111150.00	329878.00	135987.00	352589.00	107155.00	528254.00	130377.00	162585.00	108129.00	423614.00	131461.00	515281.00	273496.00	98368.00
N-Acetylgalactosamine 4-sulfate Esi- 1.361	120351.00	8163778.00	139847.00	818448.00	292086.00	158312.00	729193.00	799792.00	277230.00	1225991.00	311239.00	1108039.00	103006.00	1421386.00	106399.00	129023.00	188487.00	781857.00	219367.00	608982.00	137414.00	1021314.00	450642.00	2279031.00	187906.00
C9 H10 O7 S Esi- 0.91600025	77847.00	718974.00	163964.00	636883.00	326553.00	240523.00	222925.00	565846.00	447451.00	946920.00	429900.00	1272587.00	125383.00	1618763.00	263731.00	796595.00	224828.00	1196956.00	82154.00	975516.00	157829.00	1503195.00	319685.00	2610068.00	1123071.00
Eucommin A	15674.00	600749.00	22493.00	756664.00	187766.00	223637.00	186109.00	367504.00	312906.00	396015.00	345189.00	421501.00	132718.00	327652.00	137605.00	93422.00	206103.00	205259.00	33978.00	146728.00	144600.00	272153.00	366522.00	454190.00	193271.00
C17 H18 N5 O8	14996.00	262324.00	20659.00	391926.00	66900.00	1.00	16191.00	79504.00	18122.00	139074.00	12989.00	215695.00	1.00	275317.00	1.00	50918.00	158197.00	45206.00	17604.00	68940.00	62620.00	187585.00	654133.00	577369.00	137462.00
(+/-)-6-Acetonyldihydrochelerythrine	1.00	602712.00	1.00	133067.00	47609.00	1.00	16914.00	1.00	31955.00	23385.00	36760.00	19072.00	1.00	32963.00	1.00	1.00	16882.00	11626.00	1.00	1.00	1.00	12775.00	71007.00	58324.00	1.00
17-?, 21-dihydroxy-11,20-dioxo-5-?-pregnan-3-?-yl-?-d-glucuronide	75372.00	437029.00	74882.00	627390.00	150908.00	86860.00	92103.00	126380.00	76873.00	140551.00	85795.00	107076.00	55183.00	130065.00	67955.00	104279.00	93802.00	148314.00	34622.00	107474.00	56791.00	156811.00	147439.00	217802.00	109783.00
C22 H36 N7 O4 S	111635.00	869576.00	90546.00	205851.00	152704.00	38838.00	114383.00	55452.00	164749.00	91467.00	69509.00	54151.00	31918.00	69686.00	56547.00	37787.00	309650.00	48928.00	157290.00	46169.00	517408.00	62797.00	783473.00	84136.00	52292.00
C5 H2 N4 O3	466882.00	292839.00	353852.00	462764.00	427795.00	711868.00	470179.00	596971.00	283251.00	435993.00	312291.00	694317.00	274383.00	716431.00	517080.00	728538.00	659050.00	836242.00	190700.00	631271.00	406611.00	711843.00	140601.00	713257.00	713346.00
C14 H6 N2 O16 S2	143224.00	626196.00	121204.00	641960.00	264346.00	351978.00	181590.00	464529.00	171859.00	694558.00	172529.00	446636.00	168016.00	323755.00	267356.00	373132.00	321552.00	548602.00	105477.00	335534.00	298889.00	413781.00	333478.00	411355.00	338894.00
3,4-Dihydroxybenzaldehyde	171460.00	263699.00	171852.00	692252.00	140993.00	335490.00	233101.00	461551.00	161250.00	650520.00	108742.00	540572.00	413704.00	504500.00	394371.00	489805.00	497509.00	391104.00	219213.00	424931.00	400733.00	566580.00	424014.00	602184.00	431627.00
Enanthaldehyde	38674.00	135638.00	41904.00	221604.00	51294.00	86602.00	45627.00	116595.00	46938.00	170024.00	28259.00	113294.00	83123.00	112737.00	51482.00	109950.00	62042.00	154971.00	28650.00	103518.00	51838.00	117064.00	127959.00	157461.00	69306.00
C11 H12 N4 O	94584.00	759081.00	117129.00	1413502.00	96103.00	151257.00	93786.00	331597.00	313980.00	269891.00	324394.00	338462.00	122043.00	168549.00	218652.00	85514.00	171321.00	366387.00	96216.00	130128.00	120759.00	444039.00	117312.00	528959.00	242519.00
C8 H13 N O3 S	35158.00	451836.00	48381.00	316397.00	245469.00	34450.00	200627.00	50959.00	223652.00	45774.00	74863.00	37517.00	125295.00	27027.00	81871.00	1.00	226647.00	1.00	62428.00	1.00	276015.00	1.00	677781.00	1.00	1.00
2-Protocatechoylphloroglucinolcarboxylate	21127.00	454995.00	36062.00	720891.00	116899.00	24627.00	72207.00	162729.00	42401.00	112841.00	44220.00	163622.00	18862.00	193271.00	50997.00	56357.00	145171.00	58347.00	60355.00	127313.00	103952.00	280146.00	682712.00	522554.00	235884.00
C13 H13 N4 S	24340.00	461767.00	36700.00	702858.00	149205.00	109400.00	33708.00	154162.00	40493.00	176713.00	22452.00	167434.00	17443.00	131145.00	48212.00	104397.00	137237.00	154775.00	1.00	147799.00	130650.00	162202.00	214448.00	253334.00	106148.00
Glepidotin C	379966.00	346368.00	429273.00	445627.00	326988.00	336232.00	243804.00	404094.00	283654.00	419883.00	343479.00	433785.00	416350.00	254057.00	325511.00	436337.00	386263.00	376137.00	442952.00	302992.00	369721.00	361040.00	342528.00	481573.00	366280.00
Trp Ala Ala Esi- 4.863999	1.00	659529.00	1.00	235526.00	1.00	103792.00	1.00	222593.00	1.00	342883.00	1.00	332267.00	223174.00	362927.00	164464.00	159568.00	138122.00	240629.00	46349.00	211542.00	145349.00	296968.00	704047.00	680861.00	211026.00
11-undecanolactone	135757.00	38744.00	149927.00	759298.00	273694.00	234128.00	146029.00	264793.00	109779.00	298850.00	41175.00	229757.00	149708.00	171898.00	161687.00	223381.00	242033.00	323072.00	95865.00	176410.00	193618.00	217777.00	30586.00	192166.00	177328.00
C10 H10 N4 O7	67532.00	93751.00	76975.00	121374.00	87473.00	69124.00	66733.00	60635.00	72336.00	75214.00	102298.00	84382.00	74327.00	77090.00	65596.00	85231.00	81593.00	72319.00	75672.00	61982.00	73120.00	97848.00	97498.00	115286.00	72110.00
Orotidine	46965.00	819993.00	51537.00	345848.00	111551.00	47557.00	71278.00	79809.00	111419.00	148445.00	99417.00	89975.00	36997.00	119004.00	40892.00	44521.00	70484.00	70568.00	1.00	54004.00	53285.00	86868.00	146320.00	172323.00	67835.00
C14 H13 N O2 S2	18324.00	99810.00	20413.00	25085.00	25260.00	1.00	44719.00	1.00	32664.00	1.00	64339.00	81244.00	1.00	70954.00	1.00	1.00	18375.00	1.00	94587.00	15783.00	13996.00	68847.00	657240.00	130583.00	87648.00
C10 H6 N4 O7	67024.00	201049.00	148296.00	184179.00	703921.00	27347.00	468891.00	33312.00	419774.00	33668.00	231453.00	52351.00	55880.00	39970.00	46305.00	19231.00	48605.00	23725.00	27886.00	15530.00	65212.00	22541.00	137051.00	40383.00	23807.00
Butyric acid	259675.00	673648.00	241500.00	1490252.00	547079.00	407890.00	265203.00	564902.00	392017.00	729321.00	545483.00	545268.00	269731.00	491616.00	369116.00	322643.00	568070.00	412280.00	209973.00	323573.00	504113.00	439663.00	758500.00	807441.00	417628.00
6-Methylthioguanine	1.00	847650.00	43740.00	1.00	235246.00	123164.00	60033.00	162998.00	134079.00	240824.00	81335.00	187535.00	1.00	190117.00	129953.00	66299.00	204712.00	121074.00	1.00	79187.00	75345.00	117249.00	293857.00	338049.00	81688.00
3-Ethylcatechol Esi- 1.229	111020.00	1273172.00	141141.00	1004420.00	440818.00	145552.00	438825.00	253023.00	611402.00	525012.00	497528.00	725531.00	82330.00	1010895.00	162633.00	429852.00	209544.00	639254.00	182207.00	538532.00	388411.00	798831.00	938012.00	1574814.00	670361.00
C17 H34 N9 O2	550765.00	59675.00	606109.00	163876.00	171912.00	387335.00	519474.00	538428.00	297694.00	288229.00	291837.00	236871.00	361274.00	248794.00	355883.00	335841.00	517458.00	310968.00	362543.00	477064.00	258549.00	371620.00	97878.00	110397.00	517828.00
Ethosuximide M7	129721.00	785624.00	139536.00	708816.00	293240.00	123280.00	205976.00	182147.00	257879.00	236997.00	284091.00	265526.00	118717.00	277981.00	121417.00	124340.00	197293.00	201963.00	62297.00	167780.00	141426.00	247871.00	424027.00	513897.00	171724.00
2,6-Dihydroxypyridine	108259.00	173041.00	121575.00	703033.00	231424.00	128432.00	213389.00	176167.00	307413.00	201530.00	404541.00	285104.00	128543.00	338740.00	134786.00	145618.00	236720.00	206178.00	100522.00	217203.00	162857.00	295930.00	450981.00	565536.00	198632.00
C4 H2 N O4 Esi- 2.1339998	399502.00	1.00	446060.00	1.00	973113.00	664628.00	955180.00	630593.00	1233048.00	780637.00	646223.00	745725.00	318986.00	1066251.00	582260.00	436334.00	705614.00	57476.00	122762.00	601399.00	559355.00	728573.00	989920.00	1223449.00	600452.00
Trp derivative	1.00	656341.00	1.00	553968.00	49981.00	28362.00	39339.00	54301.00	82231.00	99177.00	81237.00	104042.00	25750.00	67639.00	26278.00	21012.00	41961.00	48741.00	13060.00	28463.00	37152.00	63176.00	176107.00	266928.00	35557.00
C6 H8 O3 S2	275673.00	781054.00	272703.00	460074.00	597464.00	133345.00	465376.00	114705.00	392176.00	126464.00	573573.00	176953.00	294338.00	183910.00	239905.00	184510.00	277776.00	165879.00	136089.00	128229.00	257808.00	141167.00	660013.00	32147.00	140074.00
Methanesulfonic acid	19670.00	1.00	15828.00	1.00	674426.00	180834.00	438814.00	310929.00	744373.00	1.00	32937.00	259881.00	13629.00	148287.00	218859.00	56131.00	348710.00	1.00	1.00	54674.00	249470.00	104990.00	1295415.00	1.00	56802.00
C15 H9 N11 O3	343272.00	204671.00	287837.00	225033.00	361143.00	100255.00	326599.00	108591.00	307846.00	133456.00	322375.00	163440.00	297329.00	184349.00	247797.00	146620.00	184016.00	130030.00	104622.00	105761.00	169316.00	134865.00	224301.00	176559.00	138878.00
C6 H2 O8 S3	355148.00	148426.00	294391.00	304591.00	701192.00	157471.00	216396.00	188606.00	196383.00	111067.00	50768.00	109329.00	106408.00	63690.00	297551.00	113685.00	349957.00	315710.00	68751.00	76048.00	289761.00	85141.00	128758.00	118201.00	111462.00
C19 H17 N10 O11 S	593992.00	774677.00	488953.00	739193.00	583928.00	690928.00	666141.00	697580.00	482461.00	770854.00	536842.00	710940.00	446102.00	729887.00	594403.00	669638.00	656345.00	719044.00	362190.00	628150.00	589390.00	691851.00	364410.00	721465.00	679543.00
C10 H4 O3	1.00	415299.00	1.00	684087.00	13099.00	14714.00	1.00	80815.00	1.00	100648.00	1.00	91049.00	1.00	15793.00	1.00	14910.00	1.00	59956.00	1.00	18490.00	1.00	50469.00	112616.00	116171.00	20808.00
8-nonynoic acid Esi- 1.4410005	292340.00	119407.00	231912.00	159877.00	276024.00	35889.00	241174.00	55483.00	578412.00	63617.00	60656.00	66862.00	56786.00	80395.00	48707.00	42499.00	684412.00	565461.00	37995.00	55681.00	88884.00	72552.00	171255.00	121680.00	58293.00
C14 H11 N4 O12 S	1.00	1.00	1.00	19929.00	1.00	59731.00	1.00	176123.00	1.00	246888.00	1.00	256034.00	1.00	330100.00	1.00	159681.00	1.00	322711.00	1.00	244189.00	1.00	326761.00	1.00	647047.00	294785.00
3-Hydroxysuberic acid	235408.00	278956.00	316476.00	690240.00	519851.00	327136.00	329588.00	339394.00	706866.00	299556.00	507890.00	382038.00	672409.00	406712.00	763233.00	231326.00	942024.00	278178.00	214717.00	272280.00	402945.00	376399.00	273896.00	378049.00	295278.00
5-(3,4-Dihydroxy-1,5-cyclohexadien-1-yl)-5-phenylhydantoin	166976.00	522759.00	193020.00	628151.00	473944.00	549218.00	484232.00	580954.00	531090.00	547768.00	522821.00	577339.00	459873.00	516097.00	479463.00	401906.00	488921.00	509531.00	244240.00	466918.00	466121.00	531879.00	498993.00	543144.00	501571.00
17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone Esi- 1.097	727826.00	451407.00	713218.00	907510.00	310900.00	517286.00	842980.00	841806.00	736015.00	414555.00	713751.00	448789.00	514466.00	495628.00	622477.00	755517.00	489263.00	448709.00	322868.00	406588.00	894705.00	525935.00	625789.00	424581.00	463352.00
C9 H20 O S3	312302.00	207944.00	313116.00	227365.00	217141.00	281143.00	246846.00	240040.00	300056.00	236283.00	360141.00	258397.00	310032.00	268364.00	295955.00	352670.00	388366.00	249004.00	309266.00	252217.00	274313.00	319634.00	196998.00	236268.00	277298.00
Fampridine	65724.00	696853.00	79765.00	381385.00	171100.00	82882.00	112870.00	93041.00	161829.00	164960.00	229654.00	129391.00	61196.00	144319.00	65917.00	75250.00	110653.00	98738.00	44079.00	100531.00	88301.00	134187.00	198597.00	227860.00	89374.00
7-Hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one	1.00	607622.00	1.00	161830.00	18926.00	1.00	20797.00	1.00	29886.00	35444.00	40323.00	1.00	1.00	28116.00	1.00	1.00	1.00	17715.00	1.00	1.00	1.00	25428.00	36390.00	41349.00	1.00
5-Sulfosalicylic acid Esi- 0.96299976	93262.00	606215.00	86702.00	658649.00	195921.00	158317.00	134516.00	274687.00	195055.00	310861.00	177350.00	327553.00	1059776.00	292093.00	3202403.00	145320.00	6194499.00	217104.00	52594.00	154017.00	152004.00	228084.00	364976.00	451962.00	163590.00
Mephenesin	34390.00	156205.00	50570.00	1.00	1.00	47424.00	1.00	110758.00	114658.00	99218.00	1.00	104871.00	67212.00	13541.00	60554.00	73045.00	1.00	62941.00	94656.00	91552.00	145558.00	107131.00	103472.00	192866.00	74469.00
Australine	1.00	552260.00	1.00	434145.00	1.00	148237.00	1.00	266909.00	1.00	396303.00	1.00	351753.00	235946.00	477793.00	153331.00	256611.00	152066.00	366087.00	101563.00	288173.00	268318.00	387295.00	473994.00	653935.00	369048.00
Gly-His-OH Esi- 5.9759984	1.00	586164.00	1.00	17589.00	27698.00	1.00	28898.00	27491.00	43100.00	93941.00	12276.00	33226.00	1.00	39208.00	14535.00	16864.00	34793.00	18095.00	10793.00	28112.00	25054.00	46347.00	47609.00	61919.00	25162.00
3-hexenedioic acid	94792.00	533060.00	70594.00	192376.00	320222.00	68158.00	131699.00	114973.00	165379.00	195474.00	105511.00	208235.00	122410.00	232254.00	124769.00	90712.00	187534.00	127214.00	56490.00	146627.00	66416.00	183985.00	197758.00	409598.00	148146.00
C23 H38 N7 O4 S	94084.00	769359.00	80835.00	174838.00	132539.00	36915.00	100990.00	42492.00	139060.00	82941.00	61597.00	57754.00	27510.00	70649.00	50508.00	33376.00	265365.00	44412.00	137696.00	38261.00	476926.00	53939.00	683556.00	76039.00	45748.00
Isocarbostyril	226389.00	255940.00	205741.00	641432.00	274610.00	180443.00	348501.00	182836.00	359970.00	221418.00	88882.00	407973.00	199654.00	244804.00	177189.00	69522.00	218979.00	166689.00	102797.00	324928.00	291778.00	408290.00	122539.00	332813.00	212047.00
Tyr Cys	1144071.00	1540853.00	1235800.00	240744.00	263080.00	417968.00	1.00	530919.00	1285817.00	1823534.00	361087.00	1591814.00	428878.00	761408.00	1163432.00	1120476.00	385367.00	1443102.00	763773.00	1601338.00	1018173.00	1749309.00	295434.00	1497492.00	1675728.00
deschlorobenzoyl Indomethacin	1.00	419971.00	1.00	236096.00	88655.00	79123.00	100098.00	225353.00	202421.00	419656.00	108354.00	368241.00	243857.00	307944.00	178575.00	152181.00	142726.00	663171.00	22371.00	193419.00	97194.00	301636.00	319748.00	755562.00	227262.00
Mizoribine	97549.00	747766.00	98250.00	348558.00	191295.00	84366.00	131111.00	156211.00	199169.00	257101.00	138454.00	188822.00	78128.00	211040.00	83623.00	90793.00	161670.00	134753.00	50687.00	107715.00	89379.00	175245.00	161813.00	271694.00	126449.00
C13 H9 N4 O15	1.00	1.00	1.00	18634.00	1.00	58472.00	1.00	164572.00	1.00	240719.00	1.00	240664.00	1.00	319391.00	1.00	156700.00	1.00	301264.00	1.00	238516.00	1.00	315823.00	1.00	616300.00	284475.00
DL-a-Hydroxyvaleric acid	574157.00	897080.00	683131.00	1492996.00	1024545.00	411071.00	674516.00	475986.00	737435.00	653596.00	448781.00	516764.00	578088.00	430171.00	415517.00	308334.00	669710.00	430416.00	227065.00	309163.00	461187.00	361803.00	835864.00	615494.00	336890.00
m-Trifluoromethylhippuric acid	693047.00	480276.00	647066.00	469442.00	715287.00	758951.00	622160.00	755366.00	575632.00	785622.00	642745.00	806111.00	625570.00	791474.00	577859.00	779250.00	840526.00	742199.00	771815.00	724499.00	814615.00	774010.00	521644.00	465988.00	766055.00
C14 H12 N3 O8 S	1.00	144071.00	1.00	124638.00	1.00	1.00	1.00	10913.00	1.00	15407.00	1.00	22109.00	1.00	22576.00	16490.00	1.00	10792.00	12412.00	1.00	20156.00	49733.00	27660.00	554451.00	27876.00	19764.00
C13 H N O S3	263325.00	1.00	157095.00	1.00	1.00	226530.00	386583.00	284078.00	542360.00	153563.00	510882.00	192567.00	167587.00	899035.00	265640.00	241880.00	249853.00	1.00	137362.00	122807.00	168189.00	147415.00	421830.00	353206.00	369058.00
7,8-Dihydro-7,8-dihydroxykynurenate	14335.00	239823.00	15314.00	152599.00	32907.00	25666.00	20224.00	23249.00	16523.00	29205.00	24297.00	26871.00	1.00	21881.00	39427.00	1.00	118419.00	1.00	99508.00	1.00	290085.00	1.00	600890.00	18780.00	1.00
L-beta-aspartyl-L-phenylalanine	1.00	28697.00	1.00	35755.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	585064.00	1.00	59174.00	1.00	42209.00	1.00	19215.00	1.00	23407.00	1.00	57905.00	71326.00
Pydanon	274838.00	1175523.00	284135.00	609262.00	447476.00	252042.00	233616.00	313909.00	334389.00	430201.00	270663.00	351674.00	190818.00	376980.00	198592.00	202510.00	302847.00	300735.00	95523.00	257114.00	217178.00	357803.00	357179.00	543930.00	265635.00
C14 H19 N O9	166792.00	574351.00	192127.00	439116.00	530711.00	69466.00	278656.00	129608.00	325477.00	259217.00	206443.00	279250.00	46978.00	283337.00	44464.00	96695.00	119354.00	117664.00	14850.00	84818.00	94008.00	195637.00	315646.00	461517.00	139709.00
C12 H13 N2 O2	1.00	270164.00	1.00	201078.00	31203.00	1.00	17400.00	1.00	1.00	23574.00	1.00	23925.00	1.00	71901.00	1.00	1.00	26266.00	26283.00	1.00	1.00	1.00	16443.00	29991.00	118151.00	1.00
Trinexapac-ethyl	55020.00	411886.00	72234.00	159492.00	218567.00	53469.00	194542.00	76956.00	139264.00	93301.00	150818.00	92248.00	53259.00	111510.00	61645.00	55250.00	102031.00	77389.00	41025.00	72499.00	105885.00	94010.00	327053.00	154064.00	83388.00
C33 H27 N6	68161.00	703544.00	73449.00	620179.00	232167.00	98373.00	171133.00	126115.00	166514.00	220911.00	119744.00	285357.00	58349.00	283461.00	56167.00	125250.00	110095.00	110859.00	38031.00	83455.00	86307.00	163807.00	350351.00	480284.00	149708.00
C12 H10 N O7	252744.00	385298.00	279373.00	620821.00	402090.00	309992.00	333237.00	231322.00	375996.00	329810.00	385872.00	263311.00	240411.00	384364.00	246925.00	218833.00	275944.00	323346.00	147963.00	250851.00	247003.00	210621.00	280614.00	324316.00	235355.00
5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate	107686.00	175705.00	87310.00	437149.00	62566.00	1.00	226436.00	1.00	126429.00	324701.00	113129.00	314000.00	500758.00	292906.00	114551.00	1.00	238520.00	176038.00	34485.00	218782.00	1.00	353425.00	111479.00	274367.00	251460.00
Dipyrocetyl	118217.00	418881.00	106908.00	43282.00	498399.00	1.00	322955.00	1.00	302468.00	25987.00	49372.00	26748.00	117790.00	30741.00	87666.00	1.00	104735.00	18059.00	51781.00	1.00	357959.00	19555.00	619504.00	61853.00	15003.00
?-lactic acid	3495348.00	12800000.00	4988988.00	4605872.00	6918064.00	1274672.00	3545225.00	2240754.00	4296774.00	3044947.00	3291043.00	2830552.00	1154412.00	3219627.00	1293887.00	1602351.00	2318339.00	2469537.00	651986.00	1926193.00	1704599.00	2680491.00	4253506.00	4701711.00	2154543.00
3-Hydroxy-2-methylpyridine-5-carboxylate	30640.00	501742.00	66048.00	250058.00	283951.00	46447.00	224000.00	54209.00	301729.00	70595.00	188102.00	51718.00	54820.00	51756.00	76306.00	25215.00	156800.00	42123.00	75760.00	29292.00	262716.00	39981.00	614362.00	77678.00	28961.00
4-Oxo-4-(3-pyridyl)-butanoic acid	16684.00	86988.00	1.00	215761.00	22134.00	188448.00	1.00	255680.00	1.00	384191.00	1.00	364604.00	97059.00	391882.00	97722.00	205022.00	99730.00	308948.00	1.00	253054.00	25121.00	251782.00	38033.00	563380.00	264159.00
C8 H14 N3 O2 S	30559.00	193271.00	33125.00	592672.00	132103.00	82899.00	40855.00	100797.00	31844.00	90382.00	19905.00	55741.00	31910.00	55303.00	30247.00	40632.00	60654.00	70715.00	1.00	27538.00	20233.00	42909.00	136415.00	105440.00	30709.00
C27 H42 N10 O11	537842.00	342318.00	602842.00	365237.00	415020.00	410640.00	425546.00	504328.00	482803.00	416202.00	376527.00	352990.00	373606.00	396645.00	319170.00	301063.00	412696.00	387438.00	348692.00	452202.00	398723.00	430472.00	252142.00	251929.00	393670.00
C15 H9 N2 O2	16846.00	516672.00	29571.00	184191.00	188303.00	16641.00	133813.00	25366.00	197993.00	94377.00	66512.00	33897.00	17054.00	41633.00	19848.00	17100.00	80790.00	23862.00	22230.00	23448.00	57812.00	34329.00	261080.00	57770.00	22554.00
His Trp Ser	21464.00	624517.00	16161.00	53881.00	52478.00	1.00	28167.00	1.00	47490.00	17636.00	19890.00	1.00	1.00	15867.00	1.00	1.00	38243.00	1.00	1.00	1.00	26177.00	1.00	71337.00	35990.00	1.00
C3 H N O S3	233101.00	589538.00	210567.00	456658.00	295916.00	181374.00	445592.00	183426.00	571353.00	175418.00	410049.00	131803.00	201027.00	120305.00	211224.00	92410.00	205382.00	98622.00	241193.00	99415.00	430346.00	98481.00	430332.00	115832.00	86222.00
C13 H12 N3 O7 S	129361.00	376511.00	146632.00	543659.00	218040.00	125757.00	153881.00	177095.00	196565.00	169201.00	153654.00	179492.00	69499.00	116500.00	91396.00	53168.00	127640.00	63341.00	51789.00	49655.00	102440.00	53683.00	221034.00	1.00	23459.00
AMCC	13644.00	818937.00	13732.00	617077.00	23722.00	28671.00	15751.00	64295.00	23880.00	145273.00	15774.00	55632.00	1.00	35084.00	1.00	29802.00	48327.00	120673.00	1.00	19783.00	23760.00	46246.00	76764.00	82293.00	39690.00
C7 H4 N4 O3 S Esi- 0.96199995	200885.00	4998568.00	287367.00	733252.00	1034265.00	423470.00	797383.00	1167965.00	828212.00	1780109.00	260502.00	1214495.00	520602.00	1136909.00	796652.00	786390.00	1427624.00	923806.00	415025.00	1131161.00	813784.00	1762804.00	1885481.00	2999055.00	843898.00
3-Hydroxytetradecanedioic acid	42296.00	217172.00	56373.00	241812.00	86843.00	101587.00	121150.00	158490.00	196435.00	273748.00	74800.00	285795.00	101687.00	291022.00	147233.00	142743.00	306381.00	217607.00	64623.00	190769.00	87038.00	216095.00	199762.00	530407.00	201295.00
Didox Esi- 1.2169995	158651.00	1742518.00	234107.00	2140287.00	425138.00	499044.00	349542.00	562686.00	524121.00	562497.00	628331.00	479434.00	1.00	321780.00	286884.00	163228.00	374791.00	161684.00	145456.00	109253.00	342586.00	186984.00	1272669.00	330457.00	155292.00
2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid	34901.00	370277.00	57604.00	315553.00	170425.00	55462.00	113097.00	100726.00	143527.00	222469.00	183270.00	299651.00	16287.00	356402.00	73735.00	198175.00	94470.00	293742.00	57057.00	238001.00	112037.00	354456.00	298333.00	609155.00	267811.00
(S)-Mevalonic acid	1.00	364137.00	1.00	80441.00	1.00	59843.00	36549.00	98668.00	126820.00	245648.00	1.00	298315.00	55516.00	407633.00	1.00	114491.00	296842.00	141967.00	1.00	134224.00	78893.00	246225.00	222760.00	1012134.00	232633.00
C10 H2 N4 O4 S Esi- 2.1349993	281343.00	88214.00	273569.00	1.00	484412.00	262464.00	382717.00	68788.00	503044.00	112390.00	595733.00	99113.00	213779.00	583409.00	307726.00	78955.00	176920.00	1.00	1.00	166672.00	161389.00	109497.00	254543.00	295322.00	121049.00
C9 H11 N O6 S	33243.00	541039.00	32917.00	202701.00	73553.00	39036.00	59142.00	65143.00	72054.00	99785.00	76505.00	81862.00	22040.00	96578.00	23278.00	40204.00	41990.00	52805.00	18322.00	47050.00	35506.00	75968.00	101274.00	141294.00	51839.00
C7 H2 N O	1.00	587206.00	20772.00	221136.00	26223.00	1.00	35118.00	14895.00	28139.00	40572.00	25137.00	16074.00	1.00	12032.00	11322.00	1.00	25593.00	1.00	1.00	1.00	16584.00	1.00	63923.00	29456.00	1.00
C8 H12 N4 O9	47725.00	544708.00	40600.00	438079.00	78813.00	51701.00	47825.00	100516.00	67938.00	125752.00	86921.00	108403.00	30106.00	87380.00	36582.00	51799.00	62387.00	125810.00	20550.00	65900.00	47145.00	110684.00	146064.00	182311.00	78057.00
2,2-Dimethylglutaric acid	359226.00	2531319.00	386560.00	1891062.00	930029.00	426452.00	878662.00	562017.00	948445.00	777741.00	777725.00	885489.00	452389.00	978503.00	498398.00	456583.00	777811.00	656617.00	370486.00	547350.00	544542.00	741004.00	1527294.00	1564918.00	623056.00
Butyric acid Esi- 1.6479998	51875.00	723278.00	55437.00	3524660.00	148136.00	56646.00	1368773.00	117309.00	138105.00	128738.00	27401.00	129451.00	49314.00	177219.00	69324.00	66210.00	111380.00	108280.00	61699.00	91393.00	196950.00	131637.00	387547.00	254249.00	91849.00
C24 H37 N8 O4 S	107789.00	895184.00	103361.00	423269.00	173533.00	75755.00	145042.00	102586.00	192295.00	130458.00	160296.00	144924.00	88155.00	171518.00	83252.00	78484.00	129673.00	107216.00	37180.00	81347.00	95538.00	125692.00	235069.00	239360.00	106107.00
C9 H4 O3	82539.00	147616.00	134309.00	97649.00	123746.00	304780.00	109173.00	201246.00	113942.00	46474.00	113844.00	116206.00	108983.00	37748.00	142424.00	171720.00	163830.00	142943.00	321426.00	86150.00	79235.00	125578.00	152108.00	105072.00	198764.00
Urothion	138709.00	171650.00	149895.00	537049.00	201621.00	111737.00	173065.00	247845.00	207425.00	301712.00	320313.00	327829.00	120988.00	158289.00	84222.00	140182.00	183267.00	279131.00	67965.00	192674.00	148028.00	304078.00	249060.00	387030.00	197154.00
Thr Trp Gly	1.00	539634.00	12302.00	174198.00	26009.00	49733.00	23906.00	102739.00	37781.00	189963.00	36365.00	127390.00	118762.00	169236.00	132146.00	82079.00	107368.00	121247.00	29533.00	91668.00	76263.00	128719.00	214660.00	242580.00	108439.00
Succinylacetone	85886.00	336955.00	102581.00	563421.00	189951.00	95344.00	100893.00	118437.00	117263.00	154759.00	196612.00	177171.00	66663.00	151460.00	71028.00	63951.00	141665.00	129959.00	46535.00	79657.00	103817.00	160163.00	225153.00	281109.00	101644.00
C10 H14 O6 S2	51746.00	85806.00	73986.00	85756.00	524027.00	1.00	445946.00	11933.00	295922.00	21965.00	114582.00	38127.00	29841.00	39468.00	24929.00	27526.00	36534.00	24654.00	11268.00	20458.00	30262.00	36561.00	80029.00	57391.00	28809.00
5-hydroxy caproic acid	130907.00	313012.00	130927.00	613781.00	215663.00	171140.00	150478.00	233616.00	163953.00	277173.00	137445.00	227748.00	162090.00	192092.00	162978.00	155323.00	200562.00	216971.00	67078.00	161256.00	166353.00	197662.00	288643.00	293517.00	170774.00
4-Hydroxyisoleucine	15010.00	171858.00	22269.00	566166.00	22339.00	171324.00	1.00	227295.00	1.00	292702.00	1.00	190200.00	134002.00	229665.00	95847.00	152293.00	86186.00	228653.00	25259.00	121026.00	115996.00	133566.00	127671.00	148434.00	145239.00
Dipropyl disulfide	247477.00	1333943.00	284969.00	810751.00	553915.00	231332.00	351207.00	349021.00	453079.00	543310.00	382126.00	363927.00	271088.00	412981.00	238642.00	288639.00	347805.00	332905.00	138293.00	353829.00	281463.00	470023.00	581599.00	606073.00	328063.00
2',4',alpha-Trihydroxy-4-methoxydihydrochalcone	273079.00	520915.00	556038.00	77727.00	563601.00	53817.00	227794.00	129416.00	349411.00	211437.00	17488.00	203790.00	106447.00	237800.00	92278.00	105751.00	166277.00	161973.00	1.00	141287.00	193663.00	194860.00	336865.00	417410.00	165987.00
C22 H43 N8 O6	1.00	1.00	1.00	1.00	38805.00	47218.00	20519.00	1.00	1.00	1.00	45205.00	140412.00	478108.00	39689.00	80917.00	60106.00	34996.00	1.00	98561.00	48809.00	259631.00	1.00	1.00	1.00	97548.00
Niridazole	149014.00	580197.00	174913.00	664632.00	289395.00	77471.00	212854.00	195451.00	283144.00	186693.00	241832.00	201385.00	80375.00	297526.00	82386.00	121035.00	172448.00	165739.00	50388.00	116752.00	126893.00	242063.00	328110.00	285176.00	182245.00
Kifunensine	15185.00	309215.00	1.00	223647.00	55875.00	29157.00	43640.00	72006.00	56875.00	566874.00	30952.00	90885.00	34513.00	216416.00	28750.00	48610.00	89170.00	113429.00	1.00	53482.00	57465.00	90529.00	131081.00	136442.00	87195.00
C6 H8 N5 O5	56961.00	26509.00	25033.00	214832.00	101278.00	82481.00	58464.00	248377.00	46649.00	481827.00	20759.00	431150.00	32426.00	560141.00	88291.00	319546.00	309015.00	424688.00	51861.00	342402.00	94217.00	429868.00	157834.00	565067.00	408071.00
C17 H6 N2 O18 S2	87431.00	455534.00	83084.00	488705.00	183077.00	243015.00	138014.00	344074.00	209047.00	513405.00	147776.00	355170.00	140264.00	251760.00	172136.00	290915.00	254292.00	407615.00	85513.00	254493.00	218330.00	275539.00	246019.00	297869.00	237907.00
Canrenone	375883.00	359361.00	397201.00	446891.00	344780.00	406861.00	377669.00	398559.00	447007.00	357729.00	408606.00	516833.00	373507.00	341144.00	406104.00	586522.00	358584.00	386374.00	382582.00	367747.00	420712.00	360375.00	358322.00	309396.00	611501.00
3,5-Dinitroguaiacol	27605.00	518431.00	66968.00	582249.00	192463.00	38723.00	134223.00	110637.00	171667.00	153371.00	165637.00	171089.00	25284.00	173060.00	45880.00	56725.00	118471.00	92637.00	36230.00	87964.00	93070.00	139614.00	333926.00	311953.00	90968.00
4E-Decenedioic acid	348979.00	323648.00	346455.00	292350.00	305983.00	563732.00	241310.00	491803.00	619608.00	623957.00	202129.00	333535.00	1005211.00	238816.00	931652.00	241359.00	890398.00	888969.00	221834.00	218835.00	267762.00	314605.00	332672.00	989721.00	232348.00
4-Hydroxyphenylglyoxylate Esi- 2.7450001	69816.00	524289.00	83981.00	221289.00	164622.00	144391.00	105645.00	250165.00	141249.00	285115.00	120294.00	358307.00	164243.00	249199.00	120607.00	160670.00	169932.00	136673.00	77825.00	173892.00	175380.00	259612.00	469390.00	565634.00	173663.00
Artoindonesianin A	178890.00	449824.00	218387.00	551038.00	293788.00	201237.00	254047.00	182240.00	283694.00	272311.00	308832.00	225181.00	169617.00	299492.00	182913.00	155969.00	209893.00	239491.00	106201.00	196869.00	192308.00	184261.00	256780.00	300083.00	181365.00
C6 H O8 S Esi- 2.0400007	273229.00	442283.00	497694.00	1.00	154332.00	344694.00	225088.00	356764.00	342412.00	305222.00	1.00	331033.00	324271.00	344057.00	310434.00	322770.00	264471.00	286163.00	317752.00	292361.00	220232.00	502052.00	1.00	1.00	292123.00
?-Hexalactone Esi- 1.4339995	581712.00	4478023.00	600498.00	2927015.00	1193994.00	616969.00	1075721.00	750216.00	1301865.00	1048810.00	549449.00	1162669.00	693240.00	1176986.00	742946.00	591420.00	986586.00	886962.00	556466.00	689568.00	709036.00	1099451.00	2013672.00	1984575.00	774867.00
6-Mercaptopurine	236422.00	384468.00	213632.00	544592.00	417866.00	157900.00	196964.00	172479.00	228796.00	237879.00	225683.00	248496.00	194533.00	229844.00	164423.00	141813.00	248387.00	210997.00	104549.00	135742.00	228584.00	188696.00	338866.00	323877.00	148048.00
C10 H14 O8 S	441058.00	516251.00	465395.00	91105.00	439696.00	27902.00	170035.00	48287.00	165723.00	77389.00	95899.00	76125.00	53698.00	87246.00	67723.00	37439.00	131789.00	56103.00	34340.00	49916.00	103946.00	65610.00	242176.00	136493.00	57404.00
C3 H2 O2 S4	612009.00	1.00	338650.00	1.00	1.00	445847.00	429902.00	419308.00	454343.00	73052.00	448864.00	171522.00	345327.00	557574.00	446799.00	396356.00	259534.00	1.00	405583.00	132867.00	187649.00	94576.00	204067.00	158877.00	362745.00
C11 H15 O5 S	357116.00	2316387.00	364799.00	1043593.00	439040.00	447804.00	351348.00	577456.00	511487.00	794965.00	470990.00	655013.00	307497.00	745899.00	326652.00	418922.00	464866.00	580377.00	117709.00	502215.00	374347.00	638049.00	618122.00	791513.00	553158.00
?-lactic acid Esi- 1.9194546	968148.00	5164937.00	853367.00	1047487.00	1410805.00	570481.00	991317.00	390894.00	1533348.00	776700.00	1352221.00	413854.00	433853.00	376879.00	450270.00	580428.00	430302.00	231898.00	416624.00	362655.00	876632.00	1076418.00	907535.00	614260.00	293473.00
2-Hydroxydecanedioic acid	114490.00	582321.00	105797.00	439244.00	703767.00	139994.00	227584.00	195004.00	220307.00	296431.00	239363.00	269730.00	266807.00	208903.00	150664.00	143355.00	393055.00	248605.00	183598.00	199673.00	352586.00	236237.00	609569.00	420835.00	220994.00
3-hexenedioic acid Esi- 1.528	56315.00	1119207.00	251015.00	797155.00	213453.00	171333.00	344995.00	50169.00	415611.00	192356.00	324858.00	157527.00	48919.00	161153.00	91229.00	85174.00	146468.00	322433.00	69953.00	130954.00	142514.00	128609.00	341966.00	224209.00	111261.00
HC Red No. 3	53739.00	529967.00	71001.00	343366.00	153416.00	55295.00	100824.00	78135.00	99982.00	296053.00	65351.00	90190.00	47326.00	145720.00	48305.00	45617.00	99808.00	77288.00	22493.00	55301.00	64866.00	70927.00	137692.00	117868.00	64107.00
C27 H39 N O7 S	61820.00	534093.00	66927.00	533231.00	196502.00	87253.00	146175.00	103441.00	142040.00	190578.00	104541.00	252939.00	53440.00	241404.00	52467.00	108164.00	87583.00	86899.00	33212.00	69110.00	76742.00	142113.00	305800.00	407421.00	127935.00
C9 H14 N3 O3	129221.00	385175.00	128456.00	542690.00	207242.00	141441.00	142353.00	167294.00	184683.00	188298.00	170249.00	174979.00	94483.00	230894.00	98152.00	152491.00	171073.00	208201.00	87593.00	178520.00	120908.00	227351.00	215727.00	320337.00	200730.00
C5 H6 N2 O6	237699.00	101311.00	102679.00	563008.00	420995.00	274740.00	365443.00	335216.00	380154.00	884088.00	293358.00	334960.00	233646.00	457685.00	225423.00	289936.00	408353.00	374576.00	92382.00	287774.00	286277.00	332374.00	261387.00	301799.00	341718.00
Propionylglycine methyl ester Esi- 3.9260008	66126.00	582505.00	74675.00	320768.00	204671.00	64017.00	122071.00	108667.00	188996.00	171070.00	97686.00	180127.00	52469.00	204536.00	71919.00	78757.00	147728.00	133201.00	44383.00	117902.00	103288.00	170796.00	339953.00	399592.00	120089.00
C10 H4 O5	553383.00	1183802.00	638223.00	632998.00	1367946.00	482691.00	1177320.00	557944.00	1071721.00	643238.00	1014738.00	740882.00	613202.00	352290.00	572833.00	557849.00	836862.00	303869.00	419482.00	562892.00	724627.00	726455.00	1643072.00	606795.00	660718.00
Quinol sulfate Esi- 0.7929998 :1	6500537.00	1387967.00	8029181.00	2137365.00	13300000.00	389307.00	10700000.00	890797.00	9882278.00	1004246.00	13600000.00	1441931.00	7099308.00	1446868.00	5570623.00	171197.00	6554605.00	782817.00	219679.00	929300.00	1754509.00	269452.00	2057916.00	1958961.00	1101080.00
Sulfadoxine suflate	248092.00	160012.00	139149.00	381531.00	262222.00	382737.00	344825.00	461314.00	165811.00	510074.00	181280.00	529582.00	128842.00	605450.00	284119.00	445082.00	403429.00	631093.00	82690.00	460406.00	295962.00	576151.00	93273.00	491608.00	512135.00
C19 H11	108289.00	340069.00	122628.00	398392.00	251066.00	117428.00	184447.00	153325.00	219389.00	174387.00	232245.00	172860.00	91556.00	165813.00	95601.00	100599.00	140322.00	168636.00	62567.00	140770.00	101976.00	182257.00	216230.00	273746.00	127693.00
C6 H2 N3 O S2	101080.00	762906.00	112340.00	231563.00	397888.00	152825.00	231287.00	228211.00	294254.00	289334.00	198362.00	177063.00	133490.00	410809.00	138948.00	289632.00	299837.00	561153.00	57211.00	348948.00	155780.00	407011.00	135306.00	443065.00	240746.00
Calystegin B2	114690.00	609737.00	133781.00	480046.00	239803.00	128053.00	132815.00	185057.00	195018.00	222334.00	186464.00	178966.00	111589.00	185893.00	118121.00	123048.00	181931.00	145163.00	49922.00	126406.00	133251.00	141771.00	316370.00	335855.00	138663.00
3D-(3,5/4)-Trihydroxycyclohexane-1,2-dione	77503.00	1798830.00	94918.00	1424557.00	547654.00	277356.00	329940.00	423668.00	415033.00	307958.00	136658.00	663485.00	84344.00	740663.00	222653.00	157646.00	309152.00	474736.00	40949.00	272554.00	255655.00	220487.00	669075.00	1451361.00	370979.00
Costatol	8269.00	581233.00	9652.00	29398.00	17620.00	12297.00	10184.00	18181.00	9647.00	69602.00	1.00	16488.00	20966.00	12935.00	10025.00	13265.00	15497.00	25784.00	20349.00	13057.00	14028.00	15042.00	14448.00	14339.00	12288.00
Ala Gly	22323.00	541331.00	26948.00	540664.00	84125.00	90648.00	80213.00	127901.00	115177.00	181420.00	139876.00	174289.00	64351.00	130657.00	63251.00	54877.00	84367.00	87681.00	31686.00	71610.00	69189.00	107028.00	231209.00	271687.00	79491.00
Thioglycolate	100083.00	338512.00	148044.00	566502.00	205938.00	54972.00	158948.00	90992.00	145574.00	86360.00	179049.00	78576.00	75317.00	99348.00	72851.00	59110.00	148206.00	60795.00	38315.00	46134.00	98466.00	59597.00	325555.00	66943.00	29567.00
C10 H5 N4	66815.00	488706.00	72994.00	558947.00	160699.00	91225.00	102651.00	131554.00	113349.00	154311.00	128481.00	183147.00	76341.00	179538.00	96539.00	86410.00	148794.00	137150.00	43617.00	107730.00	103027.00	161338.00	281567.00	330869.00	110153.00
D-(+)-Turanose	245176.00	543191.00	126169.00	115088.00	210146.00	35296.00	60876.00	67678.00	73596.00	159506.00	46006.00	102420.00	62907.00	226796.00	35906.00	107113.00	35336.00	143454.00	31274.00	139401.00	99406.00	200562.00	338534.00	276818.00	132647.00
3-Hydroxybenzaldehyde Esi- 1.229	357204.00	1848979.00	404325.00	1904271.00	877206.00	368730.00	599215.00	582641.00	775282.00	996647.00	737494.00	1240243.00	479828.00	1723143.00	469101.00	970096.00	560180.00	1295308.00	251878.00	997768.00	586969.00	1430089.00	1515722.00	2641327.00	1183646.00
C9 H10 N2 O7	186883.00	244152.00	194119.00	501450.00	388000.00	257004.00	348925.00	295511.00	339031.00	415668.00	275137.00	482287.00	153283.00	457196.00	151889.00	307797.00	247627.00	232620.00	94906.00	197791.00	217527.00	346210.00	415625.00	505229.00	324641.00
2,4,6/3,5-Pentahydroxycyclohexanone	14814.00	688034.00	21368.00	122467.00	56868.00	22728.00	246305.00	24979.00	68448.00	78454.00	43734.00	44672.00	15365.00	44431.00	19895.00	21815.00	32187.00	44294.00	235209.00	32138.00	36054.00	48635.00	51806.00	114283.00	29184.00
C8 H8 N4 O6	1.00	291940.00	1.00	185004.00	330535.00	356286.00	63427.00	425794.00	141747.00	357513.00	1.00	362424.00	1.00	346554.00	242392.00	377980.00	418529.00	319579.00	15543.00	331705.00	347673.00	379059.00	253156.00	392146.00	361978.00
C6 H9 O3	21873.00	326845.00	22562.00	305136.00	61323.00	25576.00	52236.00	34011.00	66485.00	61071.00	98148.00	93248.00	20468.00	124850.00	29587.00	25860.00	47139.00	49331.00	21060.00	38762.00	46423.00	64635.00	147422.00	163867.00	42707.00
?-Hexalactone Esi- 1.4350002	576981.00	3416432.00	585372.00	2947729.00	1228915.00	625968.00	1112734.00	833508.00	1302857.00	1044770.00	1133612.00	1114273.00	712810.00	1236147.00	692678.00	657592.00	1002785.00	855305.00	523793.00	774262.00	806885.00	1015891.00	1992979.00	1927973.00	876419.00
beta-Butoxyethyl nicotinate	44472.00	178110.00	43458.00	498070.00	96626.00	107325.00	50274.00	123367.00	73641.00	110792.00	59314.00	112306.00	41980.00	111766.00	65654.00	51119.00	87753.00	86633.00	15099.00	73486.00	53463.00	107334.00	86117.00	178483.00	62867.00
Nalpha-Methylhistidine	1.00	503579.00	1.00	205568.00	22186.00	24204.00	19736.00	33802.00	26904.00	45633.00	34027.00	52086.00	1.00	62052.00	1.00	18312.00	11815.00	28706.00	1.00	26047.00	31006.00	37325.00	176084.00	74771.00	25136.00
C5 H6 O	164118.00	743661.00	151660.00	719806.00	370044.00	150056.00	223074.00	247793.00	274353.00	301106.00	209088.00	258922.00	194233.00	273575.00	178510.00	166542.00	279595.00	226566.00	141795.00	195586.00	292039.00	250046.00	525717.00	456772.00	194175.00
2H-1-Benzopyran-2-one, 4,7-dihydroxy-3-[(1S)-1-(4-nitrophenyl)-3-oxobutyl]- (Acenocoumarol metabolit	103071.00	479795.00	115590.00	398206.00	171603.00	101751.00	140121.00	133672.00	154727.00	153913.00	180679.00	166846.00	46032.00	145832.00	59405.00	71685.00	105846.00	89287.00	65500.00	85768.00	190325.00	98683.00	379040.00	131695.00	47990.00
Diphenylcarbazide	397118.00	195638.00	539731.00	608747.00	519415.00	171839.00	293781.00	304659.00	166458.00	360624.00	324072.00	472877.00	444986.00	343811.00	212318.00	275224.00	306699.00	405831.00	250049.00	273975.00	371503.00	449820.00	284044.00	496206.00	331691.00
C5 H7 O2	74389.00	527377.00	79348.00	348377.00	149114.00	79027.00	106994.00	102747.00	140121.00	126818.00	167852.00	142395.00	69115.00	150386.00	76154.00	73256.00	118274.00	116997.00	52448.00	108047.00	122459.00	141091.00	215057.00	246336.00	106539.00
Valerylglycine	100149.00	341125.00	115084.00	345235.00	225476.00	145215.00	157864.00	227806.00	212561.00	307181.00	109733.00	377152.00	90134.00	337566.00	121303.00	139227.00	152896.00	254516.00	60445.00	213271.00	129632.00	252325.00	293766.00	493122.00	165494.00
trans-4-Hydroxycyclohexylacetic acid	131021.00	253484.00	118763.00	671932.00	208063.00	137486.00	154324.00	178471.00	178608.00	247267.00	169661.00	250478.00	145107.00	261750.00	137918.00	140523.00	183184.00	228169.00	66601.00	151766.00	118617.00	208164.00	244295.00	340196.00	172412.00
Formylisoglutamine	83595.00	518042.00	81562.00	197920.00	168231.00	46383.00	111510.00	76852.00	106806.00	181548.00	60881.00	102023.00	53632.00	142498.00	54247.00	58151.00	112555.00	90581.00	34910.00	64241.00	77309.00	84203.00	155129.00	166166.00	75407.00
Felbamate	34661.00	377594.00	35896.00	404557.00	97605.00	95767.00	59811.00	155903.00	66941.00	230772.00	54765.00	170383.00	24128.00	178033.00	26262.00	60428.00	49252.00	102802.00	57844.00	75281.00	288731.00	103157.00	452148.00	214752.00	71968.00
C8 H16 N4 O10	1.00	425795.00	24040.00	241068.00	70677.00	46255.00	40338.00	64786.00	44120.00	34550.00	40985.00	74867.00	21005.00	96996.00	31057.00	60193.00	79309.00	26070.00	1.00	69703.00	53596.00	72933.00	93141.00	112056.00	75936.00
Butyric acid Esi- 1.7809992	666522.00	3201735.00	749804.00	3532369.00	1567221.00	556417.00	1272237.00	727358.00	1682888.00	784411.00	1262540.00	1190131.00	547682.00	1260535.00	494914.00	469497.00	769883.00	877049.00	316791.00	756690.00	753227.00	874286.00	2254318.00	1949437.00	626864.00
Benzo[a]pyrene-trans-11,12-dihydrodiol	88302.00	587024.00	88441.00	280990.00	168881.00	77094.00	122694.00	134509.00	186266.00	247455.00	139470.00	177448.00	78538.00	207279.00	76826.00	77457.00	140639.00	121767.00	45023.00	98775.00	89604.00	143074.00	158216.00	263662.00	114971.00
C15 H17 N8 O S	134334.00	150469.00	161886.00	430683.00	125223.00	82654.00	130952.00	113403.00	127559.00	96835.00	90598.00	141144.00	45650.00	112744.00	63954.00	76243.00	58560.00	51502.00	38855.00	46099.00	87334.00	64545.00	150636.00	84712.00	36739.00
C21 H4 N2 O Esi- 1.0599997	107658.00	95074.00	56280.00	49394.00	100128.00	103710.00	46110.00	36792.00	53777.00	42633.00	58814.00	119754.00	55105.00	43408.00	42264.00	64596.00	60294.00	44318.00	50656.00	42957.00	53309.00	61919.00	88215.00	104219.00	43140.00
Ergosine	95520.00	801568.00	92293.00	376544.00	154099.00	63320.00	107510.00	91236.00	152571.00	133176.00	143680.00	126294.00	84164.00	151764.00	70779.00	65357.00	112049.00	94370.00	31223.00	69261.00	93543.00	109850.00	206407.00	206101.00	94773.00
3-hexenedioic acid Esi- 1.5330006	353138.00	534645.00	196586.00	1203429.00	323467.00	89939.00	380221.00	107605.00	219213.00	173633.00	227607.00	153323.00	170025.00	159803.00	76955.00	71182.00	121129.00	115384.00	69475.00	113085.00	122651.00	144786.00	348156.00	799982.00	349205.00
CAY10638	27907.00	482480.00	22060.00	379340.00	1.00	24003.00	43882.00	38244.00	1.00	35789.00	1.00	31901.00	1.00	43540.00	38876.00	21112.00	34494.00	1.00	32655.00	26402.00	38996.00	52409.00	153707.00	153114.00	41869.00
C9 H9 N5 O7	39392.00	492775.00	30145.00	412142.00	97391.00	55473.00	92862.00	66327.00	201439.00	76512.00	223715.00	59470.00	61480.00	43453.00	51346.00	1.00	75242.00	16938.00	25253.00	10191.00	87673.00	18164.00	359405.00	30725.00	18709.00
C14 H8 N8 O6 S2	186530.00	230017.00	208508.00	220368.00	249207.00	300276.00	305794.00	310142.00	340873.00	308194.00	324476.00	304906.00	304898.00	285465.00	293452.00	364160.00	259513.00	378727.00	226304.00	307721.00	267786.00	298447.00	237301.00	246659.00	346275.00
Laserpitin	56543.00	192693.00	58736.00	434314.00	127327.00	61942.00	72989.00	80580.00	80176.00	91757.00	72138.00	84276.00	47792.00	78926.00	49229.00	51220.00	72893.00	84109.00	1.00	55866.00	43929.00	71424.00	123402.00	155004.00	53020.00
C9 H3 N4 O6 S	53418.00	287421.00	38297.00	424349.00	54028.00	62332.00	25778.00	226171.00	38526.00	290978.00	34638.00	327023.00	17051.00	313546.00	31082.00	119349.00	161945.00	89885.00	27323.00	107901.00	62375.00	190493.00	227260.00	257659.00	133384.00
C12 H18 N7 O8	76406.00	560135.00	78854.00	84870.00	100414.00	69365.00	87948.00	90228.00	99804.00	242844.00	84547.00	88474.00	75327.00	136125.00	72803.00	84698.00	97674.00	81432.00	44284.00	89614.00	79156.00	99030.00	64073.00	80983.00	111621.00
C10 H5 N5 O3 S	164280.00	2999421.00	144525.00	1781543.00	440366.00	189347.00	346436.00	462404.00	424666.00	722556.00	294070.00	965529.00	124446.00	633214.00	121377.00	277300.00	264361.00	305967.00	90801.00	157817.00	189224.00	495169.00	937359.00	1568764.00	403178.00
C11 H10 O10	59508.00	456444.00	59005.00	416458.00	160834.00	67794.00	111274.00	81965.00	138543.00	135504.00	158075.00	117403.00	52822.00	155514.00	54919.00	51811.00	99196.00	98443.00	27102.00	81342.00	72365.00	90017.00	213836.00	227040.00	79942.00
Vanillin Esi- 1.2929996	697734.00	2968106.00	649461.00	3661629.00	1466842.00	680404.00	1071186.00	968250.00	1143984.00	408573.00	910934.00	640722.00	654598.00	938922.00	711707.00	348507.00	1200877.00	476056.00	583285.00	335671.00	1197584.00	591759.00	989464.00	1451975.00	483215.00
Orsellinic Acid, Ethyl Ester	40995.00	123967.00	142098.00	372227.00	324744.00	91048.00	199607.00	335863.00	84684.00	266717.00	44557.00	303116.00	46268.00	285112.00	212618.00	205467.00	455789.00	220372.00	104338.00	306502.00	199280.00	406787.00	135439.00	364696.00	317314.00
Levonordefrin	178014.00	1.00	145182.00	1.00	451165.00	1.00	268928.00	1.00	185026.00	1.00	66279.00	21191.00	139974.00	25702.00	101485.00	16172.00	70207.00	16013.00	1.00	16550.00	13312.00	25729.00	37732.00	46872.00	19307.00
C10 H6 N O3	118302.00	211536.00	134412.00	379489.00	258378.00	180133.00	136658.00	219714.00	163139.00	172826.00	153190.00	203009.00	121745.00	177558.00	148049.00	112746.00	238414.00	106747.00	84502.00	140159.00	150600.00	153475.00	200644.00	158408.00	96103.00
Arene oxide	61592.00	452957.00	67703.00	202519.00	134728.00	113692.00	88894.00	212208.00	113620.00	254228.00	89792.00	303254.00	121133.00	194886.00	95626.00	131031.00	142967.00	116915.00	58547.00	140807.00	147983.00	207391.00	402869.00	468093.00	147748.00
C10 H4 N4 O3 S Esi- 0.9069997	59953.00	351308.00	87478.00	352117.00	172040.00	95184.00	124085.00	230212.00	220921.00	354000.00	194521.00	474636.00	65757.00	581527.00	121270.00	319990.00	118717.00	486693.00	51270.00	360828.00	98525.00	514572.00	207244.00	903020.00	416696.00
Flupropanate	756176.00	1005618.00	743976.00	723912.00	791350.00	721049.00	591912.00	710913.00	753494.00	743068.00	727970.00	707515.00	711975.00	681099.00	637713.00	659936.00	712715.00	692840.00	709203.00	698982.00	728262.00	696616.00	551596.00	696047.00	697360.00
C14 H9 N3 O6	1.00	321710.00	1.00	430804.00	98336.00	59875.00	77760.00	100137.00	59799.00	126208.00	1.00	144127.00	1.00	158472.00	41164.00	56497.00	88446.00	104941.00	1.00	77118.00	52849.00	129205.00	76522.00	284368.00	84595.00
C14 H22 N2 O4	45666.00	411426.00	36030.00	377000.00	130855.00	22546.00	80652.00	20789.00	132833.00	22548.00	207662.00	20887.00	13026.00	22518.00	19768.00	1.00	32008.00	20427.00	10683.00	11775.00	32161.00	21881.00	169487.00	36252.00	10908.00
CAY10638 Esi- 2.854001	29224.00	397029.00	36025.00	267344.00	121629.00	44130.00	94746.00	119430.00	71151.00	152230.00	50534.00	170883.00	46357.00	196285.00	62649.00	73767.00	170181.00	108855.00	51493.00	120683.00	91726.00	201374.00	383826.00	408879.00	195935.00
C16 H20 N10 O3	22504.00	225213.00	56318.00	41129.00	103348.00	1.00	37161.00	1.00	61749.00	1.00	64243.00	14923.00	26785.00	20329.00	22340.00	1.00	30662.00	1.00	16141.00	1.00	58658.00	1.00	421020.00	33401.00	1.00
C17 H8 N8 O3	43029.00	41299.00	42444.00	40975.00	41213.00	42674.00	40767.00	33606.00	43491.00	37231.00	53095.00	46422.00	42463.00	39673.00	35389.00	50661.00	50950.00	41489.00	49777.00	39241.00	47789.00	54397.00	47980.00	40832.00	37805.00
C5 H4 O7	111449.00	472400.00	120326.00	428977.00	192554.00	129815.00	147339.00	138456.00	293064.00	138860.00	339605.00	148893.00	133008.00	163039.00	103776.00	105256.00	139541.00	151327.00	84420.00	130875.00	144365.00	152087.00	295192.00	200176.00	110188.00
Benzo[a]pyrene-trans-11,12-dihydrodiol Esi- 3.6760008	364235.00	796413.00	349076.00	249301.00	285006.00	299270.00	223618.00	353732.00	342049.00	358010.00	354648.00	226462.00	342187.00	252009.00	327579.00	234348.00	356162.00	343627.00	215736.00	344392.00	280648.00	322165.00	187479.00	226190.00	278374.00
5'-Oxoinosine	230826.00	333683.00	228251.00	366971.00	377087.00	105642.00	274769.00	124492.00	354761.00	144014.00	382749.00	149102.00	140536.00	142670.00	148140.00	74976.00	198350.00	90513.00	81038.00	72822.00	166589.00	100236.00	352769.00	144519.00	77296.00
Methdilazine	1.00	242212.00	1.00	91003.00	44239.00	44703.00	39534.00	67255.00	53353.00	136887.00	15322.00	147009.00	28908.00	151999.00	32690.00	42215.00	69370.00	91283.00	16205.00	96533.00	24523.00	131682.00	86125.00	419668.00	77535.00
Ile Gly	19379.00	437032.00	20098.00	100623.00	55131.00	20037.00	36794.00	30084.00	39228.00	69979.00	27407.00	35101.00	22593.00	49308.00	25951.00	20589.00	42457.00	28451.00	1.00	22610.00	27291.00	27973.00	48171.00	48488.00	27362.00
Pantoic acid	251193.00	760142.00	260296.00	700295.00	583867.00	195759.00	585004.00	271446.00	403082.00	352782.00	355116.00	168114.00	158502.00	388018.00	174661.00	192671.00	298686.00	283207.00	166876.00	256579.00	316457.00	312543.00	645589.00	555592.00	119551.00
C6 H O8 S Esi- 1.09	382958.00	335175.00	629115.00	684301.00	180928.00	135585.00	451665.00	486423.00	451580.00	455720.00	156050.00	406206.00	376811.00	273790.00	128407.00	169087.00	204218.00	151051.00	248809.00	250391.00	176029.00	450030.00	488545.00	403263.00	185256.00
C8 H5 N O6 S	99568.00	236624.00	116564.00	344306.00	191189.00	247391.00	163094.00	292462.00	228642.00	387095.00	123402.00	352728.00	171423.00	239664.00	159126.00	282139.00	242021.00	357546.00	96334.00	347404.00	293320.00	353805.00	128503.00	208711.00	185381.00
Isocarbostyril Esi- 1.2420002	193636.00	552225.00	96760.00	472538.00	193496.00	86494.00	120186.00	107394.00	144459.00	138297.00	161569.00	175763.00	78681.00	157820.00	173939.00	75855.00	152673.00	106329.00	52462.00	106068.00	118153.00	137312.00	251979.00	266423.00	102675.00
C16 H20 O8	1.00	1.00	1.00	83163.00	124244.00	1.00	270485.00	1.00	444688.00	1.00	191451.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	99707.00	49880.00	1.00
C3 H2 O5 S	196596.00	112423.00	270352.00	162294.00	371841.00	289630.00	35398.00	364833.00	98912.00	450853.00	78937.00	128185.00	345600.00	315131.00	179141.00	258349.00	207671.00	369140.00	39783.00	133320.00	94057.00	117782.00	103326.00	59212.00	118614.00
Ingenol 3,20-dibenzoate	202342.00	434754.00	245085.00	613482.00	331493.00	233791.00	290080.00	206032.00	314893.00	301236.00	346198.00	252481.00	198085.00	334055.00	206782.00	175706.00	243449.00	278420.00	126604.00	221173.00	222360.00	206688.00	289189.00	343960.00	198975.00
Val Val	20253.00	423059.00	22268.00	104901.00	48689.00	18233.00	37919.00	29217.00	45564.00	61332.00	40527.00	30844.00	13083.00	40964.00	17046.00	15228.00	26318.00	23574.00	1.00	17762.00	20485.00	27899.00	52638.00	44374.00	20131.00
C5 H11 N3 O8	101270.00	428383.00	112138.00	374376.00	199658.00	148498.00	75153.00	208813.00	104859.00	247681.00	133734.00	256732.00	113704.00	229228.00	115981.00	141629.00	201057.00	223637.00	63224.00	185386.00	137337.00	251911.00	182155.00	408672.00	189131.00
C5 H6 N3 O4 S Esi- 0.7250002	553383.00	1024105.00	638220.00	1123932.00	1369721.00	482691.00	1177339.00	557911.00	505458.00	643238.00	1014567.00	740882.00	613202.00	391486.00	572833.00	557849.00	836883.00	681431.00	419482.00	562892.00	724627.00	726455.00	1643207.00	606471.00	662042.00
2-Benzothiazolesulfonamide	397801.00	108597.00	354190.00	77323.00	88928.00	166426.00	110399.00	194432.00	224138.00	380428.00	97769.00	81543.00	109264.00	104200.00	169587.00	245881.00	324096.00	383771.00	89229.00	111435.00	74108.00	90356.00	33325.00	20812.00	35632.00
C25 H46 O9 S	62159.00	500987.00	50909.00	109868.00	83570.00	1.00	64917.00	26567.00	88358.00	49402.00	36758.00	31566.00	1.00	45108.00	31136.00	1.00	174860.00	27575.00	89440.00	21799.00	307966.00	28501.00	444080.00	51271.00	26598.00
1-Methylinosine	23843.00	139602.00	31994.00	84065.00	71102.00	34132.00	45339.00	52911.00	52494.00	65179.00	38809.00	72015.00	32087.00	68349.00	31443.00	34894.00	48831.00	58588.00	13207.00	50858.00	35191.00	76489.00	96969.00	135649.00	45939.00
C8 H9 O7 Esi- 3.6910014	206024.00	554165.00	181224.00	546392.00	360304.00	261157.00	339180.00	290008.00	310514.00	405336.00	323967.00	460690.00	192455.00	435339.00	175985.00	286989.00	237669.00	226537.00	152060.00	216921.00	240182.00	325096.00	455413.00	504903.00	313725.00
C9 H8 N7	29553.00	130192.00	35944.00	81842.00	34506.00	64255.00	49404.00	139366.00	97958.00	246328.00	50913.00	284270.00	43760.00	321450.00	55271.00	122878.00	177695.00	176625.00	61130.00	190093.00	81946.00	248744.00	128181.00	521163.00	186991.00
2-heptenedial	356826.00	1804775.00	422456.00	785480.00	665991.00	382565.00	637510.00	632574.00	724277.00	546778.00	827447.00	752300.00	711683.00	727528.00	458208.00	440908.00	1333990.00	491203.00	423089.00	432820.00	488412.00	556861.00	1181052.00	1405207.00	632161.00
C9 H2 O11 S2	23660.00	437517.00	10380.00	41129.00	35737.00	26161.00	24109.00	32054.00	22812.00	62036.00	1.00	28551.00	21062.00	24491.00	27741.00	27411.00	30312.00	38556.00	1.00	24497.00	30586.00	25996.00	27510.00	27903.00	24995.00
3-Sulfinoalanine	21107.00	443385.00	25205.00	1.00	88244.00	25619.00	136218.00	83225.00	72150.00	108573.00	67826.00	81264.00	16237.00	71441.00	15531.00	36272.00	54988.00	59765.00	1.00	27914.00	58479.00	66119.00	172276.00	155333.00	43589.00
C10 H7 N5 O S	1.00	193212.00	1.00	115523.00	19702.00	38918.00	1.00	1.00	1.00	139230.00	1.00	191819.00	1.00	199507.00	32751.00	38389.00	46210.00	98650.00	88929.00	136385.00	184341.00	199271.00	296149.00	396277.00	163158.00
C8 H16 N3 O6 S2	43903.00	365469.00	75071.00	1.00	234581.00	191057.00	104525.00	82096.00	140333.00	53871.00	31394.00	49322.00	34076.00	207949.00	126205.00	66678.00	138080.00	25614.00	1.00	109646.00	73742.00	87099.00	62947.00	70229.00	93209.00
Tolcapone	1.00	459287.00	17497.00	263956.00	56788.00	17258.00	34859.00	38938.00	63003.00	39974.00	47671.00	49512.00	1.00	66071.00	1.00	17856.00	25876.00	25621.00	1.00	17755.00	16198.00	48608.00	197265.00	155957.00	28512.00
C8 H2 N O4 S	35854.00	1087813.00	80237.00	156805.00	433898.00	41174.00	279215.00	84559.00	324396.00	140834.00	89700.00	123994.00	56617.00	194358.00	95432.00	50394.00	165879.00	91662.00	55501.00	70936.00	173077.00	122900.00	181166.00	215120.00	87304.00
C20 H23 N10 O4	1.00	388344.00	1.00	82523.00	33402.00	1.00	17113.00	1.00	28695.00	1.00	20425.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	36838.00	23072.00	1.00
3R-hydroxy-butanoic acid	223616.00	770721.00	256457.00	828810.00	597806.00	208406.00	362440.00	328826.00	479722.00	238911.00	391382.00	393643.00	237518.00	436327.00	219358.00	258340.00	339683.00	339562.00	128875.00	334352.00	265151.00	448014.00	583537.00	654853.00	323897.00
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate	1.00	374961.00	1.00	145141.00	49255.00	1.00	29003.00	36431.00	31144.00	43537.00	15429.00	53428.00	1.00	21129.00	1.00	16338.00	46288.00	32592.00	1.00	18441.00	21651.00	59842.00	173509.00	110602.00	27890.00
Cys Met Gly	341456.00	126358.00	275097.00	217532.00	350774.00	325638.00	215201.00	356332.00	260796.00	303125.00	207828.00	329957.00	380199.00	281215.00	322952.00	275591.00	342007.00	397033.00	192004.00	369011.00	361895.00	373682.00	278243.00	254539.00	334042.00
5-Sulfosalicylic acid Esi- 1.4329089	450497.00	75291.00	355465.00	165669.00	830596.00	104197.00	374948.00	103802.00	188772.00	178650.00	134376.00	181260.00	220906.00	215906.00	178719.00	90745.00	449831.00	199945.00	159767.00	136597.00	212306.00	210552.00	101415.00	562754.00	158412.00
Fipexide	42015.00	366465.00	46281.00	392142.00	121688.00	34217.00	88007.00	36820.00	81175.00	35727.00	63277.00	27240.00	1.00	1.00	23669.00	1.00	38035.00	1.00	1.00	1.00	49422.00	1.00	228478.00	1.00	1.00
(S)-2-Hydroxyglutarate	27031.00	517525.00	69456.00	286001.00	136608.00	1.00	299305.00	1.00	429441.00	141423.00	301973.00	242122.00	1.00	279451.00	1.00	45187.00	25250.00	37491.00	193145.00	146196.00	278074.00	191063.00	419197.00	435816.00	171362.00
C6 H12 N2 O9 S	1.00	75783.00	1.00	1.00	12592.00	1.00	84620.00	1.00	66419.00	1.00	49214.00	123769.00	1.00	177820.00	1.00	1.00	1.00	1.00	18503.00	63784.00	1.00	145436.00	92548.00	425200.00	117400.00
C7 H9 N5 O S Esi- 3.2869997	1.00	418705.00	1.00	116783.00	22661.00	1.00	10916.00	1.00	17143.00	16818.00	22305.00	12453.00	1.00	16488.00	1.00	1.00	16957.00	1.00	1.00	1.00	15995.00	1.00	58533.00	31497.00	1.00
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate	1.00	1.00	1.00	436898.00	103811.00	16791.00	45932.00	37085.00	58028.00	230829.00	28186.00	63989.00	1.00	146752.00	1.00	22850.00	59813.00	63087.00	1.00	30865.00	36172.00	64771.00	182798.00	215641.00	43199.00
C6 H2 N2 O2 S2	68319.00	439023.00	59495.00	98502.00	91800.00	60628.00	59903.00	71416.00	57449.00	103139.00	30399.00	57128.00	44983.00	43656.00	65541.00	53365.00	75142.00	92506.00	35649.00	48402.00	71557.00	52277.00	57872.00	57749.00	51775.00
Lys Tyr Pro	1.00	364069.00	1.00	86633.00	23087.00	9970.00	18655.00	1.00	1.00	1.00	13422.00	1.00	1.00	20464.00	1.00	14051.00	1.00	9508.00	1.00	1.00	11957.00	10486.00	95208.00	1.00	18231.00
5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline	438951.00	61287.00	198591.00	59770.00	215283.00	30824.00	147161.00	1.00	151477.00	1.00	47683.00	55164.00	296627.00	70973.00	64178.00	53664.00	73355.00	58338.00	74500.00	59549.00	47218.00	34860.00	58235.00	96644.00	67015.00
3-(4-Hydroxyphenyl)propionic acid	166588.00	325949.00	181286.00	656504.00	387253.00	176109.00	306334.00	299787.00	229239.00	355645.00	130765.00	404023.00	193288.00	421927.00	198104.00	293209.00	314678.00	213154.00	167537.00	254639.00	283605.00	420702.00	498400.00	491172.00	349117.00
(-)-11-hydroxy-9,10-dihydrojasmonic acid	100482.00	176780.00	102756.00	238974.00	173447.00	1.00	1.00	67071.00	187989.00	72428.00	292107.00	147923.00	111996.00	178348.00	110174.00	62605.00	27781.00	68633.00	56195.00	70509.00	153757.00	116805.00	228493.00	207101.00	76086.00
6-Nitrobenzo[a]pyrene	215946.00	178399.00	259781.00	196841.00	395752.00	153069.00	263666.00	193962.00	399943.00	217705.00	354877.00	203071.00	158252.00	220161.00	181872.00	159298.00	273159.00	192856.00	123235.00	190153.00	211263.00	224251.00	216747.00	208592.00	207869.00
Ile-Abu-OH	304881.00	158569.00	378679.00	274136.00	242394.00	327347.00	406085.00	338010.00	361255.00	329628.00	339571.00	350377.00	304121.00	191673.00	242051.00	297806.00	311001.00	426653.00	363488.00	288528.00	358687.00	320293.00	314732.00	358359.00	285686.00
C4 H7 N O	13533.00	249749.00	28847.00	139733.00	148821.00	14848.00	98007.00	29124.00	95202.00	45425.00	41772.00	37182.00	15060.00	37158.00	19800.00	11944.00	58978.00	21517.00	14876.00	16930.00	44847.00	27616.00	152134.00	79886.00	15924.00
Gabaculine	86821.00	404765.00	82529.00	398903.00	169579.00	91445.00	125874.00	133490.00	147843.00	152404.00	168193.00	160158.00	76090.00	159952.00	77107.00	78858.00	111882.00	118178.00	49714.00	108998.00	94794.00	148986.00	226136.00	274001.00	100305.00
Fluorescein	15639.00	447798.00	1.00	495934.00	41362.00	39910.00	96436.00	26864.00	136351.00	92843.00	164733.00	161284.00	1.00	172178.00	14790.00	30701.00	17308.00	95590.00	31711.00	84259.00	70505.00	150703.00	265551.00	331485.00	97895.00
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene Esi- 3.6419988	386589.00	1.00	485938.00	229151.00	480802.00	138734.00	348507.00	244008.00	427303.00	240300.00	337078.00	210397.00	140539.00	237050.00	208705.00	330067.00	142607.00	386566.00	85606.00	345273.00	85932.00	15527.00	298676.00	266089.00	372649.00
2-Naphthalenesulfonic acid	120255.00	322505.00	117354.00	187891.00	229931.00	89778.00	1.00	108352.00	100658.00	152210.00	304270.00	181381.00	131946.00	207598.00	93114.00	115824.00	85415.00	102876.00	310164.00	111477.00	249510.00	93208.00	1.00	143326.00	109794.00
Flupropanate Esi- 1.4459995	439750.00	309083.00	424237.00	354844.00	258687.00	305739.00	194351.00	299193.00	389051.00	331853.00	349077.00	308873.00	393153.00	319073.00	253597.00	316043.00	410859.00	437258.00	388991.00	333477.00	398416.00	351620.00	357529.00	327246.00	352059.00
Mevaldate	89116.00	412323.00	119185.00	387159.00	221519.00	71077.00	168213.00	97564.00	172928.00	114888.00	104239.00	124389.00	62559.00	119125.00	49037.00	63314.00	117679.00	83099.00	57184.00	86137.00	113330.00	88039.00	346708.00	191720.00	81566.00
Asebogenin	119692.00	293430.00	214391.00	100810.00	226879.00	179627.00	107708.00	202890.00	167866.00	325129.00	46486.00	280264.00	230060.00	517335.00	189615.00	268057.00	305717.00	352175.00	130714.00	338981.00	481529.00	289355.00	385467.00	392730.00	356754.00
5-aminosalicyluric acid	9209.00	381708.00	12585.00	127209.00	73754.00	11815.00	70159.00	18635.00	88348.00	26555.00	71281.00	19595.00	12225.00	19637.00	19899.00	1.00	46468.00	9684.00	15011.00	1.00	53537.00	14258.00	217198.00	29348.00	1.00
Felbamate monocarboxylate	44929.00	434370.00	52415.00	394579.00	146415.00	50253.00	66622.00	80538.00	84811.00	77213.00	57169.00	60472.00	50167.00	59617.00	45570.00	35972.00	81312.00	59519.00	1.00	35292.00	53338.00	54909.00	127459.00	128282.00	26899.00
Sulfoglycolithocholate	83010.00	309111.00	65476.00	408121.00	150142.00	95339.00	109871.00	155279.00	236909.00	231414.00	117418.00	266072.00	60698.00	272488.00	68034.00	88890.00	115247.00	135480.00	37732.00	128259.00	76553.00	159008.00	119654.00	327454.00	96885.00
2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate	39151.00	1.00	45471.00	82672.00	56554.00	31244.00	32754.00	42525.00	48961.00	79675.00	23780.00	55395.00	13044.00	47162.00	26062.00	31995.00	38628.00	50984.00	1.00	38726.00	25844.00	50922.00	36637.00	51913.00	42467.00
Ile Ala	36675.00	374317.00	32432.00	305960.00	77521.00	32994.00	55284.00	52214.00	78421.00	90028.00	97297.00	59042.00	33256.00	70996.00	32531.00	28793.00	45326.00	43652.00	13725.00	34475.00	36856.00	56865.00	123976.00	110629.00	38987.00
Ser Ser	34408.00	143587.00	27364.00	23249.00	37752.00	49819.00	81821.00	31289.00	180190.00	33439.00	434448.00	76810.00	21319.00	77395.00	28347.00	1.00	32657.00	25135.00	68027.00	25088.00	20934.00	48139.00	191761.00	128046.00	65983.00
Gly Ala	93216.00	410825.00	109846.00	279628.00	225329.00	76999.00	124016.00	146203.00	197342.00	140416.00	164502.00	142553.00	99150.00	151279.00	103287.00	71823.00	237993.00	118077.00	62889.00	91787.00	140727.00	120910.00	246143.00	247425.00	93761.00
C13 H N2	41773.00	37697.00	117845.00	60206.00	37959.00	32983.00	134771.00	188056.00	126619.00	28024.00	23815.00	129674.00	72506.00	23275.00	37599.00	41840.00	89447.00	31198.00	29849.00	67592.00	84190.00	201961.00	16712.00	30867.00	40970.00
N-Acrylylglycine methyl ester Esi- 4.3440013	1.00	471905.00	29957.00	265703.00	55897.00	17681.00	50650.00	44390.00	69324.00	48813.00	69586.00	50207.00	1.00	55493.00	31025.00	28333.00	44097.00	42807.00	1.00	28356.00	38180.00	66339.00	163277.00	81249.00	35505.00
Glepidotin C Esi- 1.097	328124.00	78174.00	391825.00	483414.00	239960.00	306120.00	265789.00	304338.00	385106.00	237790.00	454958.00	211729.00	355299.00	250242.00	368300.00	347000.00	561760.00	258956.00	311396.00	223945.00	315196.00	337123.00	365391.00	287258.00	266137.00
N-Acetyl-D-fucosamine	24338.00	339013.00	29499.00	257405.00	84084.00	23985.00	59889.00	43249.00	85977.00	108174.00	71949.00	65325.00	20035.00	79449.00	24033.00	20583.00	48453.00	34708.00	11478.00	25292.00	31583.00	45198.00	133995.00	113071.00	31727.00
N-Formylmethionine	1.00	438578.00	1.00	40873.00	148207.00	1.00	113696.00	1.00	178972.00	1.00	75423.00	1.00	1.00	1.00	1.00	1.00	48381.00	1.00	1.00	1.00	52119.00	1.00	104107.00	1.00	1.00
C3 H3 N3 O	345221.00	380706.00	283345.00	486100.00	379857.00	414412.00	421792.00	389268.00	294253.00	367667.00	294707.00	408771.00	241236.00	404401.00	370700.00	387946.00	487332.00	472263.00	170118.00	361885.00	350400.00	455880.00	205559.00	503380.00	415969.00
C20 H8 N2 O3	123392.00	195774.00	189788.00	293596.00	206146.00	210280.00	254542.00	167467.00	313602.00	186017.00	175043.00	159429.00	118340.00	183906.00	135348.00	163942.00	154476.00	161375.00	94189.00	125338.00	102361.00	149951.00	216350.00	293125.00	158073.00
C4 H4 N2 O5	286617.00	1.00	85413.00	175902.00	372738.00	288178.00	307423.00	293879.00	234175.00	401045.00	117651.00	278321.00	288512.00	287366.00	242879.00	307429.00	327936.00	339663.00	78557.00	279678.00	221962.00	271410.00	122890.00	180660.00	292246.00
Mizoribine Esi- 3.6770015	270220.00	1232361.00	268404.00	348709.00	275345.00	241709.00	202115.00	328764.00	294323.00	348494.00	292646.00	224381.00	249794.00	234975.00	256212.00	199197.00	311087.00	315148.00	151788.00	277938.00	232356.00	309288.00	219169.00	251766.00	239292.00
C11 H2 O7 S3	114521.00	43741.00	102790.00	222089.00	171982.00	232652.00	126191.00	248281.00	118858.00	268097.00	123819.00	323014.00	201194.00	217773.00	231167.00	376684.00	358006.00	385872.00	297164.00	368843.00	328021.00	430642.00	164688.00	448521.00	445173.00
C13 H17 O9	150191.00	42905.00	156468.00	342992.00	253525.00	167890.00	208215.00	228068.00	253437.00	254588.00	266955.00	253022.00	112931.00	255132.00	142635.00	140756.00	184967.00	214189.00	94011.00	186124.00	209646.00	247716.00	367970.00	326866.00	191865.00
C11 H18 O4 Esi- 2.111	187468.00	124249.00	140946.00	307820.00	175340.00	116744.00	231729.00	391289.00	442178.00	614792.00	192464.00	668906.00	216933.00	344410.00	274171.00	241717.00	599154.00	486408.00	142866.00	340308.00	198237.00	511867.00	308461.00	970737.00	360123.00
C17 H18 N O11	29327.00	208264.00	23614.00	328715.00	124306.00	45223.00	103246.00	57198.00	93109.00	128477.00	68961.00	181212.00	23135.00	162935.00	21881.00	61384.00	43726.00	33109.00	14550.00	29834.00	40947.00	79535.00	208314.00	259018.00	68110.00
Asp-Abu-OH	20652.00	271286.00	20785.00	251755.00	77253.00	24076.00	40258.00	48861.00	65856.00	88221.00	68614.00	128421.00	22160.00	198174.00	39160.00	70484.00	75487.00	125252.00	26702.00	74254.00	72749.00	138536.00	219204.00	326979.00	101620.00
(R)-2-Ethylmalate Esi- 1.2509998	28717.00	382089.00	23990.00	236478.00	93391.00	21339.00	121868.00	29948.00	146444.00	54345.00	139377.00	97859.00	20467.00	110910.00	23868.00	13912.00	31913.00	19218.00	43265.00	53067.00	69083.00	90945.00	332958.00	170041.00	64876.00
N-Nitrosoproline	52124.00	459829.00	55442.00	153251.00	113305.00	34319.00	98941.00	54586.00	123552.00	74699.00	116023.00	70979.00	33005.00	77410.00	41028.00	40898.00	74433.00	59125.00	29031.00	50570.00	58458.00	71056.00	138923.00	120632.00	56658.00
Cardiogenol C Esi- 2.2739992	1.00	269416.00	1.00	407718.00	1.00	258273.00	106348.00	470141.00	249966.00	746273.00	130220.00	894829.00	174856.00	1063790.00	181806.00	368364.00	725566.00	489086.00	208446.00	607374.00	147276.00	788586.00	126458.00	1515212.00	579935.00
C6 H5 N O2	17186.00	357962.00	19986.00	91182.00	104999.00	15569.00	88017.00	15305.00	84045.00	20725.00	55438.00	14077.00	17186.00	19636.00	19185.00	1.00	39968.00	1.00	18217.00	1.00	67456.00	17425.00	186774.00	25023.00	1.00
N4-Acetylcytidine	100585.00	141891.00	112549.00	343575.00	154845.00	106914.00	126750.00	97650.00	127822.00	127791.00	133562.00	108007.00	93967.00	159933.00	91025.00	97642.00	118899.00	130145.00	48905.00	124927.00	103738.00	109412.00	116380.00	146989.00	115630.00
Malonic semialdehyde	37354.00	356946.00	25611.00	168411.00	68132.00	1.00	195223.00	24445.00	262253.00	87450.00	122704.00	69933.00	1.00	110054.00	1.00	32109.00	48987.00	71749.00	37891.00	61660.00	32203.00	86885.00	135064.00	131169.00	85072.00
C7 H9 N5 O4	98165.00	345251.00	52281.00	395928.00	154818.00	107655.00	133914.00	119780.00	129893.00	221243.00	78554.00	209076.00	54085.00	248641.00	72440.00	107804.00	133979.00	162875.00	32344.00	121300.00	91808.00	193900.00	110023.00	330845.00	148606.00
1H-Indole-3-acetic acid, 5-[[(methylamino)sulfonyl]methyl]-	298892.00	143817.00	265529.00	53417.00	343956.00	1.00	144705.00	1.00	135052.00	1.00	87404.00	1.00	17750.00	1.00	15291.00	1.00	18923.00	1.00	14266.00	1.00	63945.00	1.00	134500.00	1.00	1.00
Pymetrozine	51876.00	384039.00	60124.00	363230.00	144723.00	75401.00	72053.00	116292.00	103434.00	146080.00	112210.00	144096.00	54015.00	126286.00	54304.00	72778.00	89420.00	130940.00	27688.00	89519.00	68128.00	131237.00	164632.00	240543.00	83795.00
C8 H8 N4 O2 S Esi- 1.0610003	183882.00	149211.00	201706.00	149897.00	177303.00	176967.00	168949.00	146444.00	210653.00	163278.00	237350.00	189219.00	189215.00	166668.00	169341.00	215602.00	223292.00	162233.00	218646.00	159376.00	185200.00	217163.00	155817.00	160479.00	172301.00
Sulfanilamide	66690.00	851705.00	49918.00	331287.00	137927.00	46028.00	65009.00	78166.00	90576.00	115403.00	83323.00	108927.00	43395.00	131283.00	52635.00	64575.00	97347.00	98289.00	24074.00	61486.00	46304.00	109059.00	162466.00	250076.00	78039.00
C21 H16 N6 O4	1.00	81048.00	1.00	366444.00	15397.00	1.00	1.00	37728.00	1.00	70373.00	1.00	125489.00	1.00	146126.00	1.00	23219.00	41046.00	19097.00	1.00	29718.00	14935.00	114813.00	329218.00	320984.00	65205.00
4-hydroxy Nonenal	240982.00	836157.00	203622.00	1595398.00	345075.00	221969.00	320383.00	323350.00	348672.00	411337.00	320394.00	471123.00	238223.00	533693.00	185027.00	306682.00	344325.00	441611.00	133461.00	380854.00	181133.00	550393.00	459376.00	839873.00	429986.00
2-Hydroxydecanedioic acid Esi- 2.0400007	141181.00	396078.00	210821.00	460268.00	683201.00	180569.00	159770.00	244154.00	208494.00	324455.00	253200.00	339814.00	280817.00	278251.00	140363.00	198290.00	178606.00	289775.00	190829.00	204901.00	373695.00	296560.00	611855.00	466944.00	252872.00
5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde	16115.00	362958.00	19941.00	205044.00	39663.00	20241.00	33598.00	31375.00	43596.00	42119.00	89009.00	37054.00	12332.00	41120.00	15469.00	17033.00	23229.00	24353.00	11654.00	18623.00	20086.00	38483.00	82205.00	65587.00	20829.00
9-Riburonosylhypoxanthine	255387.00	167758.00	237090.00	285458.00	359452.00	255747.00	214321.00	303333.00	275390.00	291414.00	225192.00	307637.00	258247.00	270700.00	233112.00	214316.00	281927.00	312866.00	143738.00	279270.00	282555.00	323790.00	322456.00	291841.00	271716.00
methyl 4-Pyrimidine Carboxylate Esi- 2.980001	79925.00	416182.00	57718.00	290972.00	90774.00	81910.00	80939.00	90375.00	109001.00	91658.00	149554.00	110335.00	47625.00	99638.00	43955.00	52716.00	66281.00	86145.00	37089.00	72955.00	52712.00	124295.00	148201.00	176686.00	74775.00
Carboxyltolmetin	1.00	179470.00	1.00	80540.00	44684.00	24877.00	45136.00	67447.00	109059.00	90393.00	33861.00	107847.00	1.00	149220.00	1.00	44492.00	44380.00	63293.00	1.00	49854.00	18877.00	117026.00	122909.00	351747.00	72604.00
C5 H6 N2 O6 Esi- 6.7209973	237699.00	101311.00	102679.00	563008.00	420995.00	274740.00	365100.00	335774.00	378315.00	900973.00	293358.00	334960.00	233085.00	457728.00	226066.00	289817.00	407562.00	374576.00	92382.00	287949.00	286030.00	332374.00	261387.00	301799.00	341718.00
Oxmetidine	20885.00	151431.00	18484.00	131111.00	30601.00	24324.00	23709.00	24731.00	28948.00	22285.00	26271.00	23384.00	12398.00	18816.00	46292.00	11777.00	130260.00	10722.00	46728.00	1.00	175783.00	1.00	327839.00	14252.00	1.00
C8 H5 N O3	76156.00	246349.00	87122.00	376820.00	156192.00	187796.00	70438.00	274924.00	119415.00	280631.00	73307.00	204872.00	95756.00	128821.00	148757.00	252009.00	218876.00	344570.00	46596.00	169568.00	167928.00	184930.00	133401.00	139369.00	86080.00
C6 H O8 S Esi- 7.5800014	397773.00	1.00	609868.00	65739.00	55138.00	393765.00	481068.00	436839.00	509998.00	106478.00	478284.00	284490.00	327846.00	583363.00	406673.00	371678.00	443993.00	27015.00	314054.00	183788.00	333660.00	200140.00	476757.00	403246.00	444285.00
C15 H8 N5 O3 Esi- 2.4520004	38444.00	359485.00	49922.00	260375.00	66745.00	33411.00	43549.00	54283.00	84246.00	66660.00	26659.00	66620.00	35632.00	80851.00	31383.00	32826.00	50065.00	52887.00	1.00	41430.00	36329.00	64593.00	69619.00	152969.00	48954.00
C10 H10 N4 O4	65389.00	283106.00	69965.00	338155.00	160896.00	74198.00	108452.00	109221.00	148921.00	127493.00	120944.00	150093.00	56459.00	157704.00	65452.00	64209.00	113937.00	119478.00	42877.00	99850.00	94044.00	146594.00	240641.00	303680.00	98602.00
Sanaganone	158251.00	34656.00	171822.00	297018.00	272918.00	189854.00	227935.00	231306.00	261541.00	259880.00	267971.00	259055.00	128994.00	258843.00	155568.00	153747.00	207311.00	220580.00	103386.00	193403.00	176593.00	258138.00	282164.00	335775.00	210138.00
Thr Pro	13140.00	275876.00	17636.00	190040.00	56712.00	22636.00	32167.00	42478.00	39274.00	120671.00	19065.00	80869.00	17942.00	109460.00	31816.00	33162.00	77644.00	58340.00	13520.00	43717.00	39821.00	66046.00	167974.00	226190.00	54877.00
L-glycyl-L-hydroxyproline	50823.00	349615.00	57118.00	143891.00	110432.00	43500.00	78674.00	64602.00	75870.00	112134.00	55777.00	80577.00	33347.00	93970.00	38626.00	44768.00	72350.00	74945.00	20705.00	53743.00	46201.00	66883.00	84539.00	119245.00	63432.00
Gentisein	33493.00	183994.00	58351.00	53136.00	140268.00	9803.00	64196.00	31386.00	32540.00	59730.00	16325.00	79588.00	1.00	91216.00	27167.00	34999.00	22961.00	70317.00	85761.00	57870.00	260019.00	92303.00	354939.00	159923.00	69488.00
N-Acetylgalactosamine 4,6-disulfate	71695.00	1464107.00	75388.00	345618.00	135086.00	73150.00	115546.00	112746.00	152406.00	197165.00	165264.00	125140.00	57826.00	164210.00	64366.00	75060.00	98839.00	95186.00	1.00	81505.00	76573.00	119729.00	174946.00	179415.00	96555.00
4-(1-piperazinyl)-1H-Indole	71582.00	253049.00	75477.00	325687.00	141244.00	74856.00	94115.00	91619.00	126270.00	102263.00	135218.00	96218.00	70082.00	92226.00	66286.00	40300.00	96742.00	57613.00	33958.00	53613.00	61899.00	74729.00	154575.00	141578.00	51110.00
C4 H6 N2 O3	36005.00	529158.00	36584.00	379239.00	84346.00	58790.00	50231.00	77571.00	95353.00	105227.00	163080.00	105442.00	60647.00	94869.00	70119.00	35330.00	95655.00	72067.00	30382.00	49796.00	63688.00	64014.00	181008.00	100298.00	36376.00
11-beta-hydroxyandrosterone-3-glucuronide	36368.00	174835.00	37411.00	285117.00	72733.00	35437.00	40184.00	51942.00	29115.00	58609.00	44421.00	41276.00	24068.00	60496.00	34462.00	41368.00	42881.00	53397.00	16227.00	44566.00	23994.00	72021.00	56415.00	92150.00	53239.00
4-(?-D-Glucosyloxy)benzoate	1.00	59193.00	1.00	120583.00	34852.00	15450.00	24715.00	35441.00	40906.00	65936.00	26344.00	70460.00	1.00	76605.00	16635.00	34553.00	34320.00	66046.00	1.00	64224.00	23952.00	97634.00	53779.00	173302.00	54963.00
Toxoflavine	25842.00	310977.00	26130.00	334938.00	71791.00	42155.00	68536.00	73379.00	63410.00	94288.00	79018.00	107374.00	1.00	119390.00	29552.00	41838.00	65541.00	77582.00	1.00	57073.00	38755.00	103066.00	60331.00	226742.00	63841.00
4-amino-4-cyano-butanoic acid	73198.00	345241.00	61133.00	222999.00	99097.00	68368.00	70360.00	73975.00	65418.00	141628.00	35209.00	66023.00	81001.00	81769.00	56166.00	44406.00	85252.00	64852.00	28619.00	39855.00	62696.00	42871.00	73779.00	56533.00	50670.00
C9 H9 N5 O6	122112.00	2715059.00	108980.00	1696501.00	326377.00	108581.00	247188.00	145124.00	529582.00	162690.00	548056.00	146199.00	83540.00	119129.00	76890.00	34586.00	146311.00	55179.00	57161.00	41582.00	150756.00	65791.00	1085341.00	194008.00	35025.00
Bergenin	1.00	242849.00	1.00	125930.00	1.00	58999.00	1.00	98084.00	1.00	145874.00	1.00	138576.00	1.00	183705.00	1.00	68801.00	1.00	112662.00	1.00	93019.00	1.00	146102.00	1.00	323818.00	105179.00
3-Amino-4,7-dihydroxy-8-methylcoumarin	65055.00	373712.00	359582.00	363798.00	2386774.00	77632.00	376560.00	137742.00	198119.00	190064.00	174374.00	173538.00	76123.00	64294.00	241337.00	19316.00	374532.00	24078.00	87152.00	18297.00	119512.00	22788.00	236795.00	48544.00	12975.00
C8 H16 N2 O9	46146.00	1.00	1198055.00	68880.00	33131.00	298642.00	644118.00	302336.00	66880.00	80442.00	970875.00	79066.00	46189.00	1114644.00	41433.00	48587.00	58529.00	66813.00	1.00	52907.00	36532.00	68862.00	674232.00	78155.00	67403.00
Midodrine	1.00	201785.00	1.00	76136.00	39215.00	51697.00	39297.00	68437.00	53034.00	174516.00	13743.00	142576.00	34252.00	169415.00	37156.00	45539.00	75555.00	95836.00	15966.00	100310.00	23850.00	129789.00	69892.00	330501.00	96515.00
2-Hydroxy-2,4-pentadienoate	31140.00	222040.00	36585.00	171740.00	99329.00	36682.00	71756.00	76688.00	130135.00	132842.00	109699.00	155676.00	1.00	190974.00	34227.00	125689.00	69525.00	162151.00	1.00	103712.00	59963.00	175492.00	137002.00	297291.00	150677.00
Propanoic acid, 2-hydroxy-3-[(4-hydroxy-1-naphthalenyl)oxy]-	20685.00	318237.00	24990.00	218386.00	32123.00	22947.00	21740.00	36682.00	32197.00	28784.00	17510.00	31116.00	52749.00	43375.00	16895.00	19269.00	33240.00	26473.00	1.00	21495.00	14051.00	32845.00	54027.00	74275.00	21594.00
C28 H41 N O7 S	39518.00	370684.00	40935.00	333528.00	121152.00	53997.00	92293.00	65414.00	89647.00	122687.00	66902.00	154618.00	31924.00	150624.00	31150.00	64794.00	57268.00	51803.00	20885.00	45272.00	49346.00	88010.00	187036.00	259668.00	78853.00
Triethylene glycol diglycidyl ether	85598.00	149278.00	102978.00	199373.00	142675.00	131495.00	114986.00	186179.00	110085.00	304406.00	183412.00	313758.00	133307.00	225135.00	210644.00	148908.00	127747.00	262830.00	85156.00	201094.00	139890.00	159311.00	225365.00	548957.00	92622.00
C10 H15 N O6 S	1.00	314266.00	15476.00	207010.00	77133.00	10750.00	60313.00	31578.00	91888.00	64356.00	53412.00	60433.00	1.00	68624.00	17467.00	19809.00	41363.00	30961.00	18519.00	35991.00	33926.00	56341.00	163733.00	164307.00	36835.00
12-Hydroxydihydrochelirubine	68773.00	236725.00	70550.00	300630.00	126876.00	84718.00	91032.00	108493.00	110079.00	126048.00	119064.00	138082.00	58909.00	142130.00	73709.00	79643.00	114741.00	127806.00	52484.00	110424.00	86837.00	145546.00	178278.00	160968.00	102011.00
Ile Ala Esi- 7.8229985	1.00	335307.00	15202.00	59944.00	33439.00	12832.00	21017.00	23061.00	28564.00	43540.00	20495.00	26285.00	1.00	32328.00	12828.00	12920.00	22656.00	20908.00	1.00	17338.00	14311.00	21352.00	36171.00	29057.00	17892.00
Phenylephrine 3-O-sulfate Esi- 3.1719992	320549.00	2125812.00	324989.00	218574.00	257748.00	758951.00	273699.00	762716.00	297132.00	785622.00	300518.00	805968.00	307998.00	791594.00	324587.00	775677.00	840193.00	741817.00	760855.00	724499.00	814615.00	775644.00	521668.00	2082849.00	766055.00
C35 H8 O5	21895.00	36199.00	28931.00	28317.00	23559.00	25488.00	24869.00	17304.00	28938.00	25028.00	36111.00	29301.00	29367.00	25963.00	22912.00	33947.00	31952.00	23753.00	34362.00	23434.00	27010.00	35739.00	32720.00	28518.00	23600.00
(S)-b-amino-isobutyric acid	81378.00	342392.00	101816.00	232905.00	194256.00	66251.00	116305.00	119647.00	165192.00	125505.00	106619.00	121957.00	91371.00	127661.00	91484.00	65803.00	209158.00	94112.00	47501.00	76647.00	119496.00	104589.00	209427.00	202909.00	78134.00
3,5-Dinitroguaiacol Esi- 1.4049999	51409.00	569380.00	34222.00	261675.00	84547.00	58521.00	83589.00	29804.00	102665.00	134403.00	88304.00	91989.00	25758.00	107879.00	27177.00	64623.00	32040.00	46376.00	215961.00	152466.00	83926.00	213906.00	409037.00	232137.00	158334.00
C11 H15 N3 O9	177586.00	155419.00	157703.00	307384.00	204310.00	173872.00	140536.00	227829.00	227901.00	222340.00	307407.00	229673.00	125132.00	234621.00	118207.00	147983.00	167755.00	226269.00	83348.00	184347.00	134679.00	259677.00	208881.00	307032.00	215790.00
Digitoxic acid	1243045.00	1461740.00	987029.00	1125755.00	1270512.00	383984.00	677685.00	615976.00	1051609.00	695154.00	656750.00	711830.00	368012.00	787210.00	365491.00	383647.00	599816.00	590468.00	283653.00	513694.00	524369.00	654925.00	1124396.00	1249425.00	553269.00
C15 H20 N O3	1.00	17351.00	1.00	57509.00	79411.00	46690.00	1.00	21029.00	1.00	23572.00	1.00	99821.00	322301.00	111928.00	1.00	76224.00	52741.00	46467.00	1.00	70980.00	311959.00	32250.00	32528.00	58711.00	103247.00
3-tert-Butyl-5-methylcatechol	379782.00	470910.00	202618.00	897842.00	214907.00	135069.00	158305.00	185863.00	179893.00	207098.00	206396.00	205049.00	133862.00	189352.00	133298.00	116404.00	210194.00	165619.00	85680.00	126372.00	166233.00	95430.00	272688.00	296500.00	82472.00
C16 H15 N12 O6	1.00	281125.00	1.00	85263.00	1.00	1.00	1.00	1.00	1.00	46774.00	1.00	43821.00	1.00	52776.00	14739.00	1.00	16227.00	31884.00	18370.00	29619.00	118118.00	42799.00	165938.00	90417.00	31914.00
C5 H O6 S	306144.00	186140.00	527574.00	438962.00	323029.00	57455.00	316632.00	173947.00	258643.00	215686.00	281520.00	163218.00	237503.00	198075.00	210052.00	240395.00	186590.00	117237.00	188438.00	62738.00	175780.00	117397.00	345215.00	187812.00	221230.00
C9 H14 N O10 S	117192.00	65481.00	92208.00	1.00	223569.00	234082.00	139016.00	48600.00	104003.00	43975.00	42611.00	43579.00	75807.00	302154.00	192912.00	100988.00	189132.00	31632.00	1.00	146827.00	121186.00	112566.00	20720.00	57450.00	122792.00
diamino-pimelic acid	1.00	567727.00	1.00	33455.00	27219.00	1.00	1.00	1.00	1.00	31360.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	95489.00	1.00	118299.00	1.00	1.00
C22 H19 N10 O6	280044.00	130886.00	101903.00	154985.00	190038.00	201459.00	254018.00	265433.00	207494.00	219225.00	199160.00	234186.00	240095.00	240476.00	233461.00	248386.00	282086.00	276141.00	245248.00	271909.00	218466.00	281198.00	146202.00	195772.00	294321.00
Ritodrine glucuronide 2	26604.00	267130.00	27751.00	210728.00	59462.00	29196.00	39084.00	40801.00	46424.00	46480.00	43317.00	45572.00	1.00	39664.00	1.00	14793.00	27728.00	23470.00	1.00	18051.00	29494.00	25856.00	122661.00	43665.00	1.00
Cys Asn Cys	1.00	53152.00	10330.00	28971.00	45429.00	25501.00	34604.00	72287.00	78117.00	92864.00	16941.00	158774.00	12131.00	178163.00	29127.00	43297.00	119337.00	112971.00	24155.00	90031.00	67744.00	139365.00	160528.00	313256.00	124361.00
Hydroquinone	61464.00	204108.00	63448.00	217506.00	107594.00	51613.00	51827.00	71350.00	92480.00	76324.00	99847.00	62450.00	62190.00	103101.00	47779.00	66648.00	77038.00	79431.00	38883.00	84622.00	83268.00	89102.00	147577.00	155656.00	73836.00
4-Sulfobenzyl alcohol Esi- 1.094	1.00	196270.00	1.00	491206.00	1.00	66826.00	1.00	154017.00	1.00	87048.00	81771.00	95782.00	1.00	86405.00	1.00	1.00	84257.00	1.00	16677.00	1.00	65096.00	81556.00	119281.00	158919.00	1.00
Acetylaminodantrolene	1.00	393313.00	1.00	222643.00	54064.00	1.00	45602.00	20520.00	43515.00	38398.00	40251.00	47727.00	1.00	53518.00	30445.00	23368.00	42825.00	26974.00	28160.00	24659.00	48410.00	41365.00	257604.00	84376.00	33223.00
Vanillin Esi- 1.2919999	726284.00	3059656.00	651828.00	3783840.00	1576687.00	692110.00	1089682.00	968354.00	1188583.00	798073.00	919907.00	802970.00	682830.00	1657666.00	741050.00	482734.00	1283781.00	664079.00	586109.00	557457.00	1236173.00	754540.00	2559555.00	1211095.00	574188.00
C8 H8 O6 S Esi- 0.9169999	198855.00	1874938.00	204537.00	1560952.00	426580.00	220592.00	354822.00	285627.00	548737.00	372556.00	714196.00	432148.00	146146.00	540108.00	193002.00	250896.00	273321.00	347487.00	123176.00	266088.00	308833.00	405305.00	845781.00	809399.00	343316.00
7S-hydroxy-octanoic acid	57166.00	119325.00	53501.00	735808.00	89181.00	205307.00	88903.00	245881.00	98378.00	362200.00	79908.00	318859.00	224027.00	335319.00	142917.00	285014.00	160491.00	373854.00	61850.00	251703.00	99106.00	293353.00	111938.00	426342.00	281321.00
Methyl acetoacetate	185054.00	112347.00	150923.00	34450.00	72855.00	31902.00	42696.00	36102.00	57381.00	40736.00	25445.00	34003.00	21818.00	45037.00	27723.00	29128.00	40917.00	39090.00	16128.00	28754.00	30265.00	35360.00	56819.00	52658.00	34935.00
1,4-Dihydroxy-6-naphthoate	47569.00	224329.00	60823.00	192877.00	118187.00	60503.00	87527.00	101371.00	120856.00	153929.00	119299.00	183180.00	40324.00	228265.00	66253.00	150073.00	75715.00	187179.00	38499.00	155696.00	86868.00	210300.00	188328.00	268583.00	179694.00
GW 1929	353215.00	457315.00	286204.00	603838.00	402424.00	496336.00	411917.00	527069.00	271648.00	517349.00	269836.00	542680.00	223212.00	572784.00	378019.00	498528.00	492280.00	531642.00	142315.00	422061.00	339377.00	519810.00	237999.00	463282.00	508445.00
4E-Decenedioic acid Esi- 1.2879996	377454.00	905045.00	299154.00	1209718.00	499795.00	261635.00	549108.00	285571.00	544811.00	359727.00	365109.00	437991.00	235706.00	411857.00	276443.00	265606.00	480534.00	335594.00	209208.00	211027.00	339512.00	407933.00	363919.00	668947.00	357944.00
C8 H18 O2 S3	108341.00	258041.00	115532.00	180648.00	173070.00	83877.00	140716.00	83245.00	208360.00	99091.00	101652.00	56055.00	67474.00	31567.00	52828.00	75771.00	59978.00	77590.00	70761.00	43358.00	86703.00	93461.00	135611.00	110593.00	65935.00
C16 H19 N13 O8	271222.00	135887.00	99750.00	158469.00	190256.00	184788.00	235735.00	270281.00	210682.00	219568.00	199155.00	222885.00	227438.00	227034.00	225602.00	228116.00	278644.00	258822.00	236503.00	260529.00	211036.00	284823.00	150672.00	186201.00	277642.00
2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)-but-2-enoic acid	124433.00	845948.00	156879.00	169526.00	305796.00	119305.00	126148.00	165120.00	221868.00	211623.00	46166.00	154416.00	146989.00	231498.00	187710.00	106799.00	256855.00	110487.00	52750.00	106626.00	190571.00	172645.00	168729.00	232370.00	126544.00
Stypandrol	1.00	578269.00	1.00	170356.00	46605.00	1.00	26166.00	29462.00	51388.00	59887.00	35897.00	39774.00	1.00	55732.00	1.00	1.00	30701.00	22863.00	1.00	1.00	19076.00	32943.00	79224.00	81755.00	20259.00
3-Hydroxybenzaldehyde Esi- 3.177001	72166.00	679813.00	58743.00	60178.00	295381.00	1.00	177217.00	1.00	173236.00	33358.00	48352.00	1.00	64557.00	1.00	51121.00	1.00	72670.00	1.00	30597.00	1.00	194360.00	1.00	352296.00	36379.00	1.00
Tuberonic acid glucoside	1.00	92575.00	1.00	97752.00	1.00	50665.00	37687.00	85551.00	54217.00	158055.00	1.00	174087.00	23467.00	171487.00	22977.00	60030.00	113533.00	86683.00	22659.00	93178.00	27025.00	115471.00	85768.00	302511.00	90237.00
Coniferin	1.00	166066.00	1.00	227360.00	44678.00	39116.00	61117.00	73572.00	58748.00	131974.00	30127.00	120509.00	36939.00	136749.00	35380.00	44197.00	1.00	73791.00	27052.00	65840.00	66649.00	108074.00	314768.00	284406.00	63992.00
3'-O-Methylguanosine	22522.00	298523.00	25989.00	228824.00	37562.00	65780.00	39249.00	78414.00	84665.00	26637.00	115952.00	123438.00	1.00	115925.00	1.00	1.00	37856.00	92561.00	32259.00	30273.00	53159.00	24655.00	121403.00	247426.00	51547.00
2-Isopropylmaleate	73222.00	173119.00	90581.00	35376.00	103416.00	15464.00	76525.00	24927.00	119856.00	28242.00	48677.00	30099.00	52415.00	43292.00	71661.00	15628.00	82957.00	23807.00	61072.00	29025.00	149976.00	39027.00	309472.00	87555.00	35401.00
N-Nitroso-N-ethylurea	56563.00	341458.00	50515.00	164055.00	113331.00	59886.00	75735.00	71055.00	65079.00	126511.00	30672.00	70604.00	53867.00	78219.00	45289.00	43261.00	76489.00	67812.00	20763.00	48313.00	57491.00	61152.00	82178.00	82065.00	56723.00
C5 H2 N4 O3 Esi- 1.4300002	220384.00	290762.00	157826.00	452464.00	279879.00	303292.00	305939.00	324954.00	202043.00	346250.00	210633.00	346732.00	128065.00	374223.00	246196.00	296179.00	344284.00	374313.00	84821.00	278921.00	250871.00	343110.00	157979.00	397040.00	316480.00
Loganate	1.00	381911.00	1.00	44553.00	1.00	23356.00	1.00	57939.00	1.00	126382.00	1.00	80927.00	69294.00	111163.00	47525.00	50939.00	38604.00	68174.00	10815.00	56172.00	40017.00	84325.00	132148.00	146521.00	73738.00
C11 H15 N3 O7	36144.00	313451.00	36423.00	170314.00	76559.00	37865.00	53195.00	50199.00	69972.00	68295.00	76741.00	61559.00	29840.00	73870.00	33063.00	31334.00	48683.00	48246.00	15777.00	40700.00	37180.00	58404.00	99187.00	106973.00	47823.00
alpha-Ketoglutaric acid	1.00	566098.00	1.00	32502.00	1.00	1.00	15216.00	1.00	18132.00	47659.00	34799.00	19328.00	1.00	21176.00	1.00	1.00	1.00	1.00	52857.00	1.00	204121.00	18039.00	267171.00	70971.00	1.00
Hibiscetin 3,7,8,4'-tetramethyl ether	49500.00	135204.00	64515.00	396987.00	110744.00	79627.00	87062.00	120041.00	82972.00	105830.00	91373.00	113216.00	44381.00	96865.00	46692.00	51043.00	66694.00	60204.00	34479.00	63109.00	64430.00	94224.00	121156.00	142416.00	62945.00
C15 H22 N6 O8	1.00	137800.00	1.00	118675.00	1.00	73460.00	1.00	116475.00	1.00	174012.00	1.00	155324.00	102786.00	180527.00	69857.00	83471.00	24784.00	132284.00	38083.00	112026.00	89616.00	152137.00	257351.00	281675.00	107641.00
Pancratistatin	1.00	325893.00	1.00	265697.00	51261.00	1.00	54995.00	30385.00	80842.00	117904.00	91395.00	75762.00	1.00	127918.00	18177.00	31819.00	34837.00	68596.00	1.00	46058.00	59246.00	78709.00	210331.00	150837.00	53033.00
S-methylcaptopril	23700.00	190959.00	28622.00	300862.00	107371.00	45097.00	49100.00	75436.00	77785.00	81244.00	25904.00	83948.00	19769.00	98630.00	21524.00	37561.00	56268.00	63293.00	1.00	34537.00	20931.00	74664.00	140646.00	242247.00	57040.00
C18 H22 O10	1.00	256878.00	1.00	128275.00	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	176352.00	1.00	1.00
Methanesulfonic acid Esi- 5.7050014	221648.00	238004.00	201829.00	212628.00	331864.00	142381.00	175187.00	164126.00	164920.00	128306.00	73674.00	115987.00	109503.00	90878.00	209644.00	120112.00	221019.00	210139.00	84346.00	91200.00	195258.00	100581.00	130800.00	120314.00	116194.00
Thonningianin B	328764.00	92131.00	267829.00	171977.00	327807.00	88346.00	302334.00	93255.00	272877.00	109155.00	278775.00	141375.00	282261.00	156827.00	234231.00	135389.00	167736.00	116550.00	96417.00	91712.00	154397.00	115448.00	179100.00	142641.00	123341.00
o-Hydroxyphenylpyruvic acid lactone	73475.00	31429.00	54835.00	302225.00	116435.00	199632.00	39514.00	165701.00	53002.00	177722.00	29095.00	52398.00	118679.00	59580.00	84802.00	78765.00	88951.00	128532.00	17135.00	55754.00	49111.00	35443.00	17593.00	49208.00	38983.00
Gly-Ser-OH	1.00	32965.00	65275.00	39775.00	295305.00	15343.00	47552.00	23889.00	27197.00	28205.00	21367.00	26259.00	13678.00	1.00	45034.00	1.00	62789.00	1.00	15554.00	1.00	19517.00	1.00	19162.00	1.00	1.00
C3 H2 N4 O3	73405.00	707429.00	69735.00	420728.00	83277.00	56592.00	66023.00	84589.00	90560.00	421422.00	88869.00	1.00	72126.00	65281.00	1.00	1.00	56616.00	42670.00	40126.00	1.00	1.00	433641.00	325284.00	154445.00	1.00
3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide	64053.00	218870.00	44493.00	298557.00	62372.00	39483.00	44724.00	41759.00	51880.00	47173.00	74832.00	70631.00	53796.00	80472.00	25733.00	32924.00	47775.00	29420.00	28082.00	28970.00	142209.00	35623.00	111354.00	69020.00	36768.00
Acrylic acid	419264.00	3005539.00	440676.00	1.00	1004937.00	430067.00	702589.00	578452.00	1139006.00	415232.00	1033490.00	786850.00	324352.00	853138.00	333489.00	1.00	891430.00	582972.00	202502.00	499046.00	605771.00	1020599.00	1.00	1195454.00	498047.00
N-Acrylylglycine methyl ester Esi- 3.7070005	1.00	188671.00	1.00	41889.00	1.00	37568.00	1.00	90632.00	1.00	152290.00	1.00	164974.00	33751.00	187198.00	53591.00	91586.00	103201.00	138030.00	1.00	121785.00	1.00	153127.00	52607.00	309245.00	130367.00
Trioxsalen	15744.00	111942.00	21003.00	282916.00	70241.00	30725.00	24006.00	43453.00	20750.00	36070.00	14272.00	26239.00	14901.00	29369.00	14288.00	20575.00	30459.00	33389.00	1.00	14632.00	10104.00	26159.00	83126.00	77977.00	17620.00
C21 H7 O	68436.00	279207.00	75123.00	220047.00	112085.00	112357.00	110745.00	139487.00	122616.00	170107.00	107943.00	176126.00	93111.00	187808.00	86530.00	115682.00	151958.00	156547.00	64506.00	132203.00	102926.00	155966.00	207252.00	251583.00	128888.00
C9 H7 N5 O	1.00	316919.00	1.00	50790.00	1.00	21389.00	43524.00	34352.00	60937.00	53384.00	20977.00	53122.00	91115.00	58044.00	50342.00	23037.00	52843.00	34181.00	28265.00	26594.00	32672.00	36142.00	80048.00	86748.00	34183.00
Ethacrynic acid M2	55721.00	163211.00	48998.00	163462.00	67020.00	40913.00	46826.00	44286.00	54201.00	46901.00	57236.00	55880.00	28642.00	54009.00	67867.00	38783.00	135017.00	44140.00	50392.00	30289.00	152302.00	39602.00	270205.00	59528.00	42203.00
Hispidol	1.00	276465.00	1.00	26595.00	11630.00	1.00	1.00	1.00	1.00	1.00	46285.00	1.00	18051.00	1.00	9807.00	1.00	9653.00	1.00	1.00	1.00	1.00	1.00	27656.00	1.00	1.00
Ritodrine sulfate	40970.00	140244.00	41631.00	71119.00	68113.00	44506.00	51542.00	59540.00	58541.00	65082.00	15084.00	18660.00	15060.00	22260.00	30534.00	28981.00	122883.00	18756.00	31761.00	19797.00	196102.00	15324.00	283685.00	35439.00	13673.00
2,4-Dinitrophenol	1.00	324588.00	1.00	198424.00	99599.00	1.00	191731.00	1.00	255966.00	77481.00	180554.00	130215.00	1.00	156940.00	1.00	1.00	1.00	1.00	102589.00	76274.00	171390.00	111358.00	318678.00	246829.00	95262.00
Citropten	73652.00	337018.00	91653.00	143052.00	120425.00	178452.00	115679.00	184352.00	132659.00	143732.00	67786.00	120901.00	140062.00	91486.00	122894.00	188446.00	160437.00	136704.00	71245.00	125506.00	71594.00	141144.00	180604.00	138882.00	116468.00
C12 H12 N4 O7 S Esi- 2.1850004	1.00	139702.00	1.00	269426.00	35551.00	41964.00	29366.00	40511.00	42319.00	50852.00	27282.00	48067.00	23231.00	48579.00	28055.00	26933.00	35409.00	46850.00	77963.00	31600.00	30714.00	46356.00	26670.00	56092.00	1.00
3-Hydroxydodecanedioic acid	87037.00	305902.00	80503.00	390248.00	185821.00	77729.00	176516.00	77316.00	367470.00	31755.00	298844.00	40860.00	216868.00	61147.00	189471.00	60112.00	169000.00	88519.00	70890.00	70114.00	79152.00	73269.00	260918.00	126191.00	118675.00
6a-Hydroxymedicarpin	14539.00	248993.00	23614.00	166238.00	90875.00	35164.00	71662.00	100945.00	142206.00	141040.00	71606.00	164816.00	17105.00	204270.00	26103.00	64403.00	65754.00	110909.00	1.00	76884.00	27990.00	168638.00	181119.00	445554.00	98190.00
C8 H11 N5 O6	226995.00	1.00	240634.00	69173.00	162873.00	185313.00	179976.00	47747.00	262893.00	1.00	315204.00	48405.00	224805.00	153988.00	191852.00	112431.00	123885.00	1.00	153906.00	139137.00	144378.00	87059.00	1.00	56326.00	100935.00
(R)-2,3-Dihydroxypropane-1-sulfonate	32316.00	120812.00	16006.00	48294.00	30177.00	32253.00	28588.00	80327.00	30319.00	124856.00	16430.00	142888.00	44998.00	177478.00	15524.00	75485.00	22686.00	119642.00	15989.00	100749.00	15070.00	149734.00	54189.00	307793.00	108575.00
C9 H5 O8	47866.00	457965.00	45347.00	304684.00	85213.00	78795.00	79375.00	111555.00	36557.00	147279.00	58190.00	128439.00	32431.00	134190.00	53966.00	91320.00	122485.00	147993.00	26274.00	76492.00	76918.00	116840.00	39096.00	193801.00	104721.00
C8 H17 N2 O10	26797.00	38897.00	26483.00	281634.00	66552.00	67698.00	40529.00	100219.00	47293.00	155314.00	38699.00	115419.00	18385.00	123234.00	18465.00	45334.00	35765.00	70557.00	40288.00	51665.00	179679.00	74282.00	281312.00	140694.00	49605.00
4E-Decenedioic acid Esi- 1.5719997	254075.00	105162.00	206229.00	1.00	261945.00	459935.00	220863.00	356858.00	522871.00	544686.00	138654.00	260021.00	743365.00	186237.00	687335.00	263799.00	653812.00	558211.00	99049.00	146034.00	75031.00	184583.00	145917.00	291073.00	164122.00
Feruloylagmatine	1.00	276978.00	1.00	249889.00	23750.00	33453.00	33870.00	67093.00	50546.00	97407.00	55375.00	92945.00	1.00	96093.00	18602.00	36604.00	41014.00	61099.00	1.00	59234.00	25905.00	88104.00	116278.00	221001.00	52045.00
2-deoxy-ribonic acid	247477.00	1333700.00	287496.00	809222.00	555109.00	231332.00	351207.00	349021.00	452308.00	543730.00	382139.00	362484.00	270655.00	412981.00	238377.00	290514.00	348266.00	332905.00	138235.00	353942.00	274705.00	474110.00	580619.00	627858.00	338150.00
10-undecynoic acid	180037.00	145950.00	147602.00	1290092.00	261614.00	258239.00	188852.00	181974.00	168658.00	220605.00	95674.00	356328.00	193929.00	231647.00	167402.00	153687.00	411633.00	276010.00	91829.00	224909.00	190935.00	235834.00	1.00	368292.00	329655.00
Embelin	184014.00	110913.00	128139.00	94671.00	112390.00	103683.00	104152.00	112993.00	94007.00	132719.00	108442.00	79756.00	66543.00	134031.00	108178.00	112797.00	218373.00	242895.00	134743.00	96526.00	112142.00	94512.00	114681.00	105959.00	98632.00
C5 H12 N7 O4	16169.00	294834.00	21828.00	171852.00	94599.00	51083.00	23219.00	75168.00	33261.00	71787.00	26365.00	78753.00	18514.00	107240.00	65426.00	54792.00	79301.00	63678.00	1.00	52714.00	42011.00	94325.00	74154.00	163850.00	68590.00
C12 H8 N4 O8	1.00	1.00	126655.00	1.00	271376.00	1.00	59261.00	1.00	17892.00	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	18494.00	1.00	1.00
C11 H8 O8	425697.00	124358.00	324388.00	373835.00	356961.00	474788.00	383245.00	469848.00	305259.00	398671.00	327608.00	457019.00	315987.00	454962.00	432068.00	455965.00	448414.00	486423.00	261800.00	443621.00	427832.00	385720.00	525797.00	292911.00	461045.00
C14 H4 N O2	36770.00	249281.00	51957.00	292172.00	68895.00	92050.00	58778.00	108070.00	72835.00	125630.00	99929.00	124896.00	74674.00	101867.00	72463.00	51567.00	84663.00	57592.00	54569.00	51563.00	76400.00	61498.00	149230.00	112941.00	55339.00
C22 H19 N11 O12	23318.00	123994.00	15508.00	226454.00	33114.00	34778.00	13150.00	111217.00	18278.00	157485.00	27619.00	199920.00	10403.00	221906.00	20642.00	85886.00	116504.00	66793.00	22675.00	86396.00	60668.00	162246.00	142063.00	293580.00	129749.00
2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoic acid	337040.00	107833.00	216391.00	1.00	283975.00	190104.00	136047.00	148222.00	211346.00	214809.00	76384.00	95768.00	308842.00	111551.00	296227.00	114912.00	346312.00	190872.00	135565.00	104795.00	190372.00	114425.00	128454.00	81406.00	80873.00
C7 H9 N O9	357644.00	419089.00	314727.00	357034.00	333653.00	418017.00	383328.00	403110.00	277832.00	425017.00	289166.00	317778.00	263238.00	317408.00	363271.00	356740.00	381575.00	342510.00	230594.00	363611.00	343527.00	381134.00	215247.00	294773.00	318596.00
C23 H2 N2 O20 S	49035.00	219465.00	88088.00	242816.00	95876.00	135950.00	77459.00	180782.00	81925.00	258069.00	55349.00	165900.00	112710.00	121962.00	91012.00	137086.00	124509.00	201160.00	72222.00	142691.00	106334.00	154950.00	124345.00	154346.00	118581.00
N-Acetyl-L-phenylalanine	43215.00	347935.00	38246.00	131664.00	111579.00	20352.00	87379.00	34974.00	82809.00	87815.00	41538.00	106698.00	47445.00	150721.00	35854.00	28566.00	56947.00	62065.00	1.00	64744.00	25209.00	112741.00	115716.00	313229.00	85077.00
Laurencione diacetate	62287.00	82150.00	67390.00	49261.00	288423.00	30413.00	207750.00	39596.00	100875.00	56941.00	51504.00	53237.00	36263.00	50165.00	28192.00	26281.00	58387.00	39124.00	35332.00	35166.00	87033.00	51155.00	185278.00	81265.00	41561.00
C13 H4	172825.00	350206.00	210708.00	151283.00	290319.00	141430.00	187231.00	222457.00	241611.00	292465.00	171516.00	273328.00	149133.00	264160.00	172155.00	163100.00	265411.00	236917.00	98227.00	153867.00	160493.00	254698.00	299588.00	374298.00	200855.00
Thr His Pro	1.00	263580.00	1.00	39515.00	1.00	1.00	1.00	1.00	16825.00	1.00	15522.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	16281.00	30009.00	18831.00	1.00
N-Acetylglycine methyl ester	167971.00	118031.00	160202.00	168859.00	290582.00	154690.00	215764.00	50849.00	199533.00	47958.00	178778.00	46886.00	128689.00	208479.00	134923.00	110837.00	136320.00	45582.00	78303.00	124427.00	191917.00	58353.00	82586.00	76511.00	96086.00
Maleic hydrazide Esi- 1.4339995	361678.00	2559526.00	488883.00	2445879.00	1068199.00	678932.00	710415.00	850750.00	633374.00	931763.00	878721.00	825047.00	367798.00	686657.00	365564.00	345032.00	420996.00	596591.00	239866.00	532832.00	748007.00	676414.00	1827797.00	1016784.00	427033.00
Nitrofurantoin	142246.00	74775.00	208319.00	115877.00	111132.00	172569.00	263565.00	268477.00	189626.00	232743.00	97989.00	211492.00	183171.00	102205.00	132027.00	191361.00	163325.00	231366.00	95710.00	142479.00	94347.00	213689.00	141519.00	173404.00	179825.00
6-hydroxy-2,4-hexadienal	166529.00	1085462.00	524604.00	1291452.00	755141.00	446396.00	644281.00	286660.00	793601.00	401166.00	855552.00	338412.00	606109.00	352195.00	229671.00	407776.00	260718.00	246812.00	370312.00	572787.00	614488.00	447969.00	617135.00	1022629.00	607115.00
C10 H10 N3 S	245176.00	423218.00	234927.00	264347.00	240216.00	123379.00	160203.00	164446.00	281472.00	213373.00	326509.00	206514.00	141069.00	236655.00	174147.00	143692.00	235914.00	175756.00	58396.00	169710.00	140040.00	214290.00	159179.00	340490.00	173694.00
Pulcherrimin	1.00	1.00	16247.00	17374.00	94607.00	1.00	259134.00	1.00	125894.00	1.00	47377.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	17191.00	1.00	1.00
C3 H4 N O4 S3	156797.00	86255.00	137320.00	139797.00	286057.00	72045.00	104981.00	94234.00	95379.00	62650.00	26042.00	52421.00	51387.00	33381.00	136581.00	56870.00	155355.00	142394.00	35948.00	42562.00	130078.00	43621.00	65713.00	59718.00	57449.00
C19 H14 N8 O2 S2	21713.00	24661.00	24975.00	24613.00	26445.00	23461.00	23234.00	17395.00	25387.00	22299.00	30533.00	27093.00	26661.00	23058.00	20062.00	30413.00	29865.00	22257.00	29257.00	21260.00	24833.00	29847.00	24726.00	22437.00	21235.00
Vernolepin	1.00	302114.00	1.00	22126.00	109159.00	58175.00	44857.00	208051.00	323937.00	341832.00	62179.00	447550.00	1.00	640256.00	1.00	147116.00	134032.00	233846.00	1.00	174461.00	1.00	402981.00	179948.00	1394942.00	281039.00
Idebenone Metabolite (Benzenebutanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-)	31807.00	13895.00	19790.00	72799.00	15583.00	34210.00	198200.00	61729.00	238479.00	169531.00	36883.00	148807.00	59835.00	151832.00	59746.00	90560.00	148421.00	74738.00	32286.00	261016.00	55673.00	147297.00	27159.00	171188.00	132511.00
Ranunculin	109514.00	295655.00	177548.00	156771.00	258687.00	45988.00	93212.00	90406.00	148795.00	93742.00	93851.00	64140.00	41308.00	62889.00	33127.00	42922.00	59855.00	94716.00	1.00	50588.00	61042.00	72227.00	101959.00	94155.00	33079.00
1,2-Dihydroxy-3-keto-5-methylthiopentene	20553.00	214458.00	22690.00	1.00	1.00	30060.00	143850.00	26229.00	1.00	1.00	187308.00	1.00	33487.00	1.00	25950.00	41428.00	22150.00	22988.00	1.00	29326.00	57341.00	1.00	1.00	1.00	22506.00
C23 H6 N2 O S	1.00	1.00	25408.00	21055.00	1.00	1.00	19553.00	1.00	24568.00	1.00	25086.00	24548.00	23479.00	19944.00	1.00	23522.00	27861.00	1.00	27153.00	1.00	22497.00	27148.00	19553.00	21481.00	1.00
Theobromine Esi- 2.049	66879.00	4483874.00	127106.00	741199.00	335913.00	276124.00	335671.00	425949.00	322613.00	558489.00	159868.00	314440.00	180689.00	373281.00	153036.00	259557.00	376159.00	319657.00	77337.00	349100.00	227965.00	438951.00	645898.00	520895.00	217507.00
5,6,7-Trimethoxycoumarin	393716.00	93168.00	28795.00	242114.00	38705.00	53144.00	26279.00	79433.00	28988.00	86912.00	29170.00	92401.00	265535.00	72907.00	32103.00	26621.00	50957.00	28107.00	14082.00	18476.00	38752.00	1595111.00	82481.00	90980.00	28297.00
C16 H8 N8 O2 S	25208.00	28228.00	27197.00	31360.00	35957.00	28239.00	26916.00	24012.00	29656.00	28097.00	37842.00	32751.00	31096.00	29086.00	27184.00	33485.00	34752.00	26840.00	31962.00	23935.00	31430.00	34649.00	27472.00	32306.00	23363.00
C12 H13 N5 O12	45367.00	255442.00	47184.00	223149.00	103617.00	60588.00	86225.00	97418.00	83887.00	108659.00	103008.00	114269.00	34794.00	116615.00	54804.00	59847.00	86602.00	94356.00	16705.00	67411.00	62583.00	95815.00	105575.00	142803.00	75988.00
C12 H7 N5 O3 S	36189.00	304534.00	43795.00	218051.00	33380.00	34722.00	1.00	74176.00	1.00	95678.00	39238.00	119150.00	1.00	140285.00	22474.00	80418.00	50051.00	68582.00	29215.00	63108.00	31517.00	140296.00	142244.00	246851.00	109112.00
2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoic acid Esi- 1.8979995	309723.00	67512.00	129495.00	56840.00	223943.00	24666.00	80393.00	36592.00	94616.00	45790.00	42485.00	40555.00	137372.00	39516.00	123533.00	36895.00	132569.00	32828.00	81744.00	37253.00	177444.00	50340.00	156128.00	66245.00	32392.00
3D-(3,5/4)-Trihydroxycyclohexane-1,2-dione Esi- 2.1010008	147494.00	249329.00	146471.00	160987.00	145649.00	116038.00	93361.00	151604.00	156034.00	122189.00	71443.00	141943.00	102788.00	185924.00	151038.00	85283.00	196776.00	156439.00	63559.00	153347.00	86632.00	194717.00	143941.00	229264.00	159293.00
4-hydroxy-isovaleric acid	283886.00	888756.00	682428.00	1480390.00	1023990.00	408536.00	674816.00	469004.00	734888.00	646562.00	446109.00	509677.00	573818.00	423173.00	413931.00	305346.00	668734.00	426227.00	219989.00	306192.00	445530.00	356651.00	816954.00	604568.00	331707.00
?-lactic acid Esi- 1.6570004	272175.00	877808.00	268329.00	731873.00	508800.00	202539.00	315446.00	289305.00	372028.00	423956.00	284154.00	356692.00	254263.00	338250.00	211004.00	262339.00	328027.00	271909.00	116221.00	295618.00	234831.00	397811.00	508751.00	522825.00	262699.00
Sulfoacetaldehyde	34464.00	398917.00	62151.00	358486.00	126295.00	45698.00	65927.00	72760.00	75858.00	162889.00	42091.00	72569.00	34023.00	114016.00	38864.00	63369.00	70397.00	96439.00	15047.00	57788.00	45122.00	58383.00	49791.00	131232.00	90729.00
C9 H2 N O6	28765.00	172738.00	21107.00	180908.00	57526.00	71486.00	34619.00	81961.00	51386.00	92986.00	58748.00	99765.00	52105.00	71309.00	140186.00	63077.00	253021.00	75027.00	48769.00	48597.00	79888.00	81012.00	107424.00	128074.00	60954.00
Triacetin	26461.00	260750.00	38881.00	155341.00	84367.00	49972.00	33072.00	73709.00	67200.00	60910.00	38042.00	62651.00	48899.00	50716.00	45539.00	22947.00	84526.00	32846.00	1.00	23585.00	65306.00	30807.00	107947.00	76951.00	16935.00
3-Hydroxydodecanedioic acid Esi- 2.083	101774.00	162118.00	98972.00	168635.00	71578.00	111549.00	102892.00	173696.00	162985.00	250758.00	100770.00	255951.00	132514.00	189370.00	121573.00	113216.00	268429.00	206151.00	70346.00	179764.00	92773.00	198303.00	101063.00	362518.00	165165.00
C14 H19 N8 O6	28018.00	257655.00	66167.00	118471.00	141448.00	29896.00	73157.00	134722.00	95981.00	218510.00	72216.00	63301.00	18719.00	75662.00	24594.00	38139.00	77915.00	59613.00	1.00	37069.00	40661.00	55381.00	86425.00	59287.00	29021.00
C3 H O S4	76929.00	1.00	23788.00	1.00	1.00	58112.00	60879.00	46130.00	70780.00	278148.00	66575.00	20174.00	43674.00	162799.00	74234.00	56933.00	33303.00	1.00	62217.00	18266.00	25197.00	14907.00	24994.00	20103.00	61289.00
epi-4'-hydroxyjasmonic acid	127268.00	649393.00	102248.00	764218.00	291216.00	148355.00	540452.00	1.00	1.00	109021.00	1.00	1.00	186423.00	1.00	1.00	148142.00	1.00	259081.00	25213.00	1.00	208541.00	241292.00	928035.00	1.00	22164.00
Theanine	1.00	316418.00	1.00	87783.00	1.00	1.00	1.00	1.00	1.00	32454.00	1.00	22413.00	1.00	22047.00	1.00	1.00	1.00	1.00	44106.00	1.00	147128.00	1.00	145261.00	27554.00	1.00
Conchosin A	1.00	149852.00	1.00	95320.00	71044.00	1.00	152932.00	1.00	402457.00	1.00	202635.00	24444.00	1.00	25839.00	1.00	1.00	61427.00	1.00	18833.00	1.00	65136.00	1.00	228918.00	43596.00	1.00
6-Methylthioguanine Esi- 4.3399987	1.00	279639.00	1.00	74091.00	19126.00	1.00	16729.00	12989.00	22224.00	22813.00	25547.00	19911.00	1.00	29755.00	1.00	1.00	1.00	17270.00	1.00	11562.00	1.00	23464.00	39690.00	52002.00	13450.00
C8 H15 N O8 S	1.00	243157.00	11317.00	156914.00	31544.00	1.00	23208.00	13861.00	50301.00	19383.00	49247.00	14718.00	1.00	13547.00	1.00	1.00	15100.00	1.00	1.00	1.00	13432.00	1.00	101342.00	19869.00	1.00
C8 H12 N4 O4	1.00	711271.00	1.00	58939.00	36599.00	1.00	24817.00	17188.00	29387.00	25389.00	22990.00	25514.00	1.00	30314.00	22877.00	13933.00	39456.00	19657.00	1.00	16306.00	21842.00	24480.00	62100.00	45917.00	18676.00
C12 H17 N2 O10	48915.00	37652.00	60901.00	91353.00	169044.00	206177.00	163285.00	239630.00	198186.00	176611.00	186956.00	193500.00	159115.00	191936.00	162533.00	127123.00	175357.00	183290.00	76873.00	160210.00	153431.00	198941.00	116507.00	125848.00	177683.00
Sarcosine	1.00	293625.00	1.00	33980.00	12560.00	1.00	10625.00	1.00	14054.00	15864.00	21455.00	11928.00	1.00	18264.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	16809.00	27280.00	1.00
Inosine	18797.00	268952.00	15194.00	175914.00	35070.00	30100.00	24539.00	46993.00	44090.00	14861.00	72971.00	49864.00	1.00	65254.00	1.00	1.00	34361.00	51293.00	1.00	18703.00	20389.00	23146.00	67538.00	102633.00	30402.00
C6 H14 O9 S	26149.00	461419.00	30073.00	148494.00	72294.00	24741.00	51762.00	43016.00	60815.00	48124.00	51574.00	55752.00	20219.00	65327.00	22736.00	20633.00	39982.00	40288.00	1.00	32339.00	36591.00	41166.00	86069.00	78800.00	37900.00
C12 H16 N7 O	62380.00	76383.00	60497.00	89109.00	35140.00	122538.00	124853.00	111612.00	236284.00	173477.00	89242.00	167318.00	134559.00	104865.00	149369.00	78206.00	285953.00	130137.00	60833.00	103405.00	85814.00	134427.00	101509.00	251186.00	99303.00
C18 H22 N7 O4	1.00	276826.00	24957.00	62808.00	56288.00	1.00	45714.00	1.00	44498.00	37642.00	32942.00	47957.00	1.00	35400.00	18545.00	23733.00	37788.00	15034.00	18947.00	1.00	56869.00	18963.00	221007.00	47798.00	33863.00
2,5-Didehydro-D-gluconate	1.00	150780.00	64230.00	62537.00	260639.00	1.00	201759.00	1.00	183155.00	34556.00	51037.00	42450.00	13761.00	45941.00	14851.00	1.00	33423.00	18656.00	1.00	13314.00	51062.00	29184.00	116754.00	99297.00	23708.00
Barbital	57548.00	522655.00	40320.00	82767.00	53525.00	1.00	54812.00	31599.00	75752.00	57520.00	40082.00	35494.00	1.00	45766.00	30350.00	1.00	143523.00	28857.00	74911.00	24841.00	203315.00	31457.00	204201.00	53809.00	27850.00
C21 H31 N O14	1.00	243924.00	1.00	112623.00	13467.00	1.00	1.00	20877.00	1.00	54754.00	1.00	46738.00	1.00	72634.00	1.00	12541.00	27302.00	15368.00	1.00	15864.00	10813.00	41143.00	73719.00	98040.00	28748.00
4-hydroxy-2-oxo-glutaric acid	124510.00	196625.00	106994.00	155788.00	195490.00	11994.00	163499.00	26525.00	142923.00	57154.00	116541.00	89410.00	101146.00	129146.00	68421.00	40718.00	90765.00	52039.00	15900.00	38023.00	81568.00	67813.00	169337.00	183106.00	63782.00
C9 H8 N3 S Esi- 2.3410003	90353.00	130648.00	104739.00	225984.00	147082.00	65866.00	77580.00	119595.00	109167.00	161918.00	123398.00	126743.00	97505.00	200505.00	65037.00	87061.00	98990.00	115812.00	38558.00	120554.00	71182.00	75810.00	104766.00	260463.00	93743.00
C11 H18 O3	33817.00	199275.00	52199.00	244124.00	111350.00	92206.00	131366.00	115830.00	159926.00	146953.00	1.00	150341.00	14638.00	138703.00	26592.00	68918.00	155365.00	51820.00	45217.00	64374.00	99601.00	135223.00	167490.00	252334.00	110596.00
Genipin	79831.00	312987.00	63617.00	294524.00	196926.00	54651.00	189184.00	69204.00	197468.00	127007.00	167468.00	145263.00	53989.00	81579.00	36640.00	52072.00	61235.00	70813.00	29111.00	114796.00	73885.00	91288.00	188640.00	152666.00	57547.00
C13 H11 O2 S	56791.00	1.00	35699.00	225240.00	124196.00	66346.00	84577.00	83719.00	93866.00	271059.00	61856.00	74163.00	47818.00	96192.00	58240.00	59313.00	105005.00	99222.00	27201.00	60252.00	74123.00	78003.00	85512.00	76032.00	77915.00
Methyl N-butyrylglycine Esi- 3.2959995	499278.00	4470573.00	615144.00	4354324.00	1131073.00	579382.00	839988.00	996830.00	1333764.00	1143847.00	1228530.00	1465629.00	417271.00	1694320.00	671338.00	1312599.00	722555.00	1718527.00	361028.00	876741.00	1029042.00	1539333.00	3447366.00	2412020.00	1264350.00
C5 H11 N6 O	194339.00	115619.00	202357.00	228853.00	192673.00	207820.00	216299.00	220991.00	217709.00	203225.00	202151.00	214321.00	192377.00	224940.00	187503.00	193448.00	198805.00	184339.00	179853.00	178358.00	188413.00	192169.00	268975.00	218526.00	200545.00
MID42505:25-hydroxy-1?-hydroxymethyl-23,23,24,24-tetradehydro-3-epivitamin D3 / 25-hydroxy-1?-hydrox	82878.00	14516.00	61260.00	14122.00	14911.00	16077.00	12426.00	14877.00	13801.00	12219.00	11389.00	15596.00	16203.00	41442.00	17024.00	135644.00	104296.00	268141.00	124507.00	34667.00	22812.00	14444.00	18074.00	35467.00	1.00
1-Methyl-5-imidazoleacetic acid	34207.00	261607.00	30934.00	259369.00	78082.00	43530.00	47141.00	48345.00	59010.00	89737.00	57954.00	69209.00	30937.00	77690.00	29067.00	30007.00	54736.00	48122.00	15373.00	54756.00	36948.00	65126.00	113650.00	129091.00	46796.00
MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-	73217.00	326038.00	81753.00	442953.00	164326.00	63876.00	109094.00	113664.00	130198.00	130876.00	128313.00	142029.00	56190.00	148223.00	53032.00	77142.00	104029.00	105848.00	23455.00	96735.00	64894.00	131056.00	218855.00	267701.00	110846.00
C6 H13 N O9	1.00	1.00	36917.00	86866.00	47542.00	57386.00	56227.00	131240.00	47235.00	185919.00	76145.00	145259.00	106237.00	205653.00	55986.00	234014.00	38742.00	249789.00	43758.00	274920.00	45857.00	271025.00	84509.00	115889.00	301917.00
Gly Ala Ala	11507.00	255010.00	18583.00	91276.00	50378.00	13638.00	33959.00	27540.00	40282.00	48855.00	31532.00	32223.00	1.00	35872.00	12092.00	10844.00	27127.00	19463.00	1.00	17022.00	23103.00	25115.00	65128.00	51215.00	16155.00
2-Oxo-2,3-dihydrofuran-5-acetate	162802.00	189242.00	95960.00	57940.00	105321.00	29130.00	147537.00	52371.00	195023.00	82597.00	33812.00	57737.00	21848.00	83650.00	25001.00	28283.00	44693.00	47708.00	1.00	48424.00	20581.00	96051.00	65485.00	261875.00	48958.00
Geigerin	54293.00	139283.00	57975.00	178655.00	67402.00	71421.00	32088.00	103366.00	96452.00	118314.00	35689.00	122293.00	125851.00	144484.00	30658.00	66331.00	38646.00	101391.00	141502.00	95194.00	223402.00	127476.00	270615.00	229198.00	93042.00
C5 H8 O7	82280.00	62727.00	90220.00	35422.00	77600.00	70996.00	67197.00	94206.00	63390.00	94488.00	62108.00	103599.00	91348.00	81043.00	72497.00	89408.00	108719.00	84553.00	68349.00	71895.00	60450.00	97814.00	74464.00	143429.00	97684.00
Isotan B	1.00	248171.00	1.00	147629.00	23185.00	16928.00	16967.00	26170.00	26425.00	37794.00	26212.00	39638.00	1.00	41181.00	1.00	19922.00	21834.00	24985.00	1.00	15719.00	30037.00	22638.00	108566.00	55302.00	22387.00
C8 H6 N2 O S	1.00	237116.00	1.00	110235.00	37736.00	9008.00	56387.00	11942.00	75850.00	19439.00	37186.00	10124.00	1.00	1.00	9900.00	1.00	25382.00	1.00	15298.00	1.00	44232.00	1.00	146799.00	1.00	1.00
C14 H N2 O2	116454.00	650971.00	172177.00	685468.00	286947.00	113945.00	285174.00	116922.00	205427.00	2846090.00	277389.00	154087.00	204221.00	3123260.00	189962.00	101511.00	197153.00	99415.00	139591.00	30058.00	267974.00	51753.00	998343.00	3898348.00	1884967.00
Demethyltorosaflavone D	1.00	240422.00	1.00	192240.00	46286.00	1.00	79816.00	1.00	121131.00	17566.00	116377.00	20628.00	1.00	19162.00	1.00	1.00	12459.00	1.00	1.00	1.00	16899.00	1.00	124465.00	33423.00	1.00
C13 H20 N2 O3 S	30052.00	111635.00	22012.00	250362.00	87994.00	18556.00	53290.00	13004.00	75463.00	34574.00	98760.00	16218.00	1.00	19761.00	12403.00	1.00	12660.00	21645.00	1.00	1.00	11896.00	11526.00	54862.00	32936.00	1.00
(S)-ACPA	54739.00	238013.00	30897.00	215991.00	115954.00	68837.00	85062.00	102814.00	99860.00	287297.00	62042.00	91895.00	55318.00	119754.00	66776.00	70247.00	117053.00	118699.00	26219.00	71292.00	100398.00	93995.00	105177.00	101865.00	89655.00
C18 H26 N10 O3	1.00	185053.00	1.00	58713.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	39486.00	1.00	25521.00	1.00	1.00	1.00	1.00	1.00	1.00	73093.00	1.00	133867.00	47273.00	1.00
N-Acryloylglycine Esi- 1.8429995	34116.00	129275.00	31012.00	122374.00	65263.00	38603.00	46277.00	58203.00	46284.00	63967.00	76003.00	65800.00	29753.00	62264.00	33683.00	36110.00	45568.00	57352.00	20521.00	52245.00	41422.00	79576.00	81658.00	104030.00	49568.00
C9 H6 N3 O6 S	40751.00	128532.00	51527.00	121346.00	84045.00	38868.00	67867.00	56181.00	81648.00	73069.00	110439.00	81971.00	50752.00	95041.00	49322.00	46435.00	85762.00	56989.00	29761.00	45997.00	47052.00	73077.00	68164.00	67262.00	53597.00
C10 H6 N6 O8 S2	120010.00	116493.00	139523.00	88412.00	189016.00	34080.00	165005.00	31384.00	174181.00	34008.00	217098.00	50414.00	117713.00	57646.00	86372.00	49328.00	89515.00	60388.00	67455.00	40496.00	94372.00	49287.00	110079.00	9380.00	49284.00
C19 H25 N21 O	1.00	60801.00	1.00	104002.00	1.00	1.00	1.00	11760.00	1.00	21621.00	1.00	38192.00	1.00	49317.00	1.00	1.00	19371.00	1.00	1.00	1.00	1.00	45658.00	202370.00	136339.00	28104.00
(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate	141024.00	336013.00	136257.00	332811.00	258837.00	155673.00	167117.00	171079.00	192341.00	186281.00	203753.00	203258.00	138087.00	187889.00	177078.00	122975.00	238000.00	147895.00	146968.00	127380.00	241243.00	153785.00	320890.00	191492.00	144821.00
Malonic semialdehyde Esi- 4.132002	100379.00	325677.00	85601.00	191622.00	124478.00	92879.00	110618.00	112620.00	120488.00	138677.00	109215.00	124241.00	74084.00	121524.00	86875.00	87083.00	107710.00	111047.00	52024.00	103209.00	80530.00	117209.00	141846.00	183321.00	93584.00
Guibourtinidol-4alpha-ol	1.00	391234.00	34001.00	1.00	60578.00	10960.00	86734.00	29889.00	265936.00	91816.00	157576.00	34736.00	10957.00	47523.00	25660.00	43000.00	63517.00	46226.00	1.00	43304.00	13634.00	37510.00	66305.00	101809.00	25677.00
C8 H8 O8 S	68927.00	61523.00	49508.00	33021.00	34107.00	21079.00	18316.00	76650.00	40186.00	117584.00	22874.00	107820.00	24265.00	120083.00	22355.00	60584.00	48932.00	110604.00	10273.00	84473.00	51433.00	124063.00	84848.00	239837.00	89423.00
C14 H2 N O2	82356.00	448662.00	110725.00	428725.00	159536.00	179978.00	156149.00	232737.00	161693.00	298123.00	125466.00	297003.00	106715.00	233367.00	79228.00	179564.00	710424.00	226297.00	109652.00	210399.00	185805.00	259866.00	430492.00	383713.00	158825.00
C24 H13 N2 O	1.00	220105.00	1.00	33318.00	19266.00	1.00	1.00	1.00	1.00	32997.00	1.00	24101.00	1.00	29493.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	23665.00	33366.00	45307.00	18294.00
C25 H35 N8 O2 S	43730.00	243361.00	44436.00	260805.00	89401.00	45634.00	54602.00	64354.00	85859.00	75543.00	72523.00	81473.00	36336.00	75594.00	36928.00	34038.00	58898.00	54093.00	24092.00	50949.00	35878.00	68319.00	80582.00	134703.00	45076.00
Chrysin 7-glucuronide	26556.00	110685.00	59051.00	74206.00	67451.00	1.00	24889.00	1.00	18661.00	1.00	27517.00	1.00	21814.00	1.00	29650.00	1.00	60466.00	1.00	19112.00	1.00	47352.00	1.00	212763.00	1.00	1.00
C12 H6 O17	1.00	243514.00	51415.00	1.00	36580.00	1.00	88214.00	1.00	131500.00	1.00	1.00	10444.00	1.00	59187.00	16235.00	1.00	1.00	1.00	1.00	1.00	1.00	18884.00	43498.00	43702.00	1.00
Acetyl-maltose	1.00	235179.00	1.00	20592.00	1.00	1.00	1.00	15718.00	1.00	53885.00	1.00	19574.00	17693.00	33074.00	16882.00	14019.00	12662.00	18060.00	1.00	17106.00	22071.00	22956.00	30628.00	30813.00	20827.00
C13 H9 N8 O6 S2	39728.00	150855.00	103924.00	56618.00	210077.00	23204.00	114262.00	39452.00	79438.00	51883.00	23021.00	49743.00	60233.00	57751.00	47188.00	29489.00	62625.00	39394.00	13518.00	44641.00	28917.00	69037.00	97849.00	105083.00	34906.00
N-Acetylgalactosamine 4-sulfate Esi- 1.09	107525.00	696748.00	121508.00	702883.00	205253.00	109686.00	153203.00	170218.00	194134.00	212732.00	208527.00	189760.00	85237.00	226760.00	83160.00	102062.00	145798.00	158816.00	52814.00	126668.00	121007.00	195368.00	287452.00	306809.00	138002.00
C10 H10 O7 S	60235.00	98029.00	53939.00	100501.00	80311.00	34887.00	86561.00	74598.00	115310.00	92460.00	52061.00	99381.00	54676.00	111348.00	39746.00	33544.00	75915.00	61417.00	27465.00	44917.00	69816.00	81204.00	233625.00	210016.00	83791.00
2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoic acid Esi- 1.2970005	53156.00	296890.00	40220.00	331626.00	81984.00	48941.00	68124.00	75713.00	96515.00	55204.00	100181.00	122269.00	88651.00	73913.00	73715.00	72214.00	58281.00	89956.00	22322.00	85670.00	80214.00	106214.00	280908.00	117974.00	58728.00
N-Acetyl-5-hydroxysulfapyridine	202479.00	178469.00	236165.00	242154.00	209439.00	236908.00	167097.00	166016.00	184023.00	189319.00	203748.00	172691.00	209191.00	207578.00	205645.00	176281.00	189026.00	204511.00	144676.00	187514.00	165398.00	159667.00	135839.00	180802.00	175894.00
(25S)-11alpha,20,26-trihydroxyecdysone	25725.00	216192.00	29516.00	195794.00	63059.00	29797.00	39799.00	46982.00	52761.00	56378.00	57198.00	59529.00	19470.00	62698.00	22254.00	28239.00	37122.00	42216.00	1.00	35118.00	27298.00	48441.00	103378.00	101787.00	36163.00
BAY-60-7550	87312.00	479796.00	110788.00	47854.00	207208.00	123363.00	151955.00	62193.00	209914.00	60115.00	174084.00	49068.00	77939.00	256639.00	96616.00	94518.00	136905.00	11342.00	49924.00	128269.00	129967.00	89517.00	33904.00	63683.00	104769.00
C13 H3 N4	107749.00	200355.00	251969.00	309481.00	97401.00	227487.00	225653.00	247603.00	214080.00	257139.00	211653.00	252319.00	240655.00	215232.00	252973.00	222846.00	207205.00	238919.00	168123.00	193159.00	164503.00	221811.00	201808.00	225398.00	208379.00
C7 H4 N O4	1.00	321493.00	14707.00	276411.00	67423.00	48878.00	62876.00	69918.00	53606.00	93874.00	19995.00	98486.00	1.00	115290.00	34262.00	51773.00	66985.00	90771.00	1.00	56328.00	41134.00	88136.00	45832.00	195945.00	89947.00
N-Methyl-L-glutamate Esi- 3.0729988	45059.00	276183.00	57719.00	213778.00	105729.00	50648.00	66218.00	86881.00	105599.00	114614.00	96901.00	116381.00	55539.00	129523.00	73342.00	72634.00	89510.00	117317.00	24620.00	95057.00	57387.00	132340.00	105502.00	260259.00	121286.00
Dihydrorobinetin	28718.00	242512.00	35987.00	213958.00	73976.00	34466.00	48447.00	52330.00	53914.00	56154.00	55700.00	55889.00	20689.00	74763.00	23881.00	24053.00	36310.00	34581.00	13169.00	29548.00	41226.00	48396.00	118483.00	80442.00	45822.00
Ingenol 3,20-dibenzoate Esi- 2.194	202342.00	434754.00	245085.00	613482.00	331493.00	233791.00	290080.00	206032.00	314893.00	301236.00	346198.00	252481.00	198085.00	334055.00	206782.00	175706.00	243449.00	278420.00	126604.00	221173.00	222360.00	206688.00	289189.00	343960.00	198975.00
C26 H42 N5 O8 S	110295.00	274657.00	129225.00	329734.00	177740.00	126850.00	158130.00	111430.00	168673.00	161984.00	189469.00	137300.00	108530.00	182360.00	112155.00	98783.00	130471.00	147232.00	66064.00	120636.00	122904.00	109706.00	155344.00	187953.00	111601.00
C12 H18 N5 O5	1.00	47167.00	1.00	62410.00	15715.00	9563.00	1.00	76684.00	1.00	249948.00	1.00	220722.00	1.00	352605.00	12890.00	116485.00	127052.00	220117.00	1.00	139978.00	13753.00	213549.00	39243.00	392547.00	198020.00
C27 H4 N3 O4	17167.00	34584.00	22146.00	1.00	40873.00	21566.00	23201.00	13930.00	23182.00	22961.00	29897.00	33312.00	23693.00	31906.00	20868.00	26140.00	28718.00	20249.00	31191.00	20069.00	23972.00	45407.00	17479.00	1.00	30721.00
C4 H5 N4 S	210137.00	227694.00	183610.00	251717.00	285201.00	278675.00	316164.00	167695.00	207221.00	185121.00	222921.00	307846.00	66717.00	184194.00	212021.00	277628.00	300499.00	328970.00	106265.00	275237.00	241245.00	296983.00	129001.00	199075.00	298222.00
C25 H24 N3 O9	37063.00	267858.00	37941.00	201335.00	136660.00	1.00	66478.00	13200.00	103474.00	19039.00	122365.00	21857.00	13419.00	22159.00	16399.00	1.00	36259.00	1.00	1.00	1.00	18897.00	1.00	135545.00	29850.00	1.00
C14 H12 N O S	32689.00	19070.00	35616.00	21709.00	27272.00	32217.00	22811.00	26850.00	35024.00	29517.00	43220.00	26805.00	32070.00	28430.00	29317.00	40949.00	40389.00	27660.00	33909.00	26627.00	30757.00	35001.00	20976.00	21824.00	30068.00
3-(2,5-dimethoxyphenyl)propanoic acid	78204.00	143318.00	55631.00	173253.00	71629.00	82084.00	185079.00	101459.00	172627.00	143890.00	63570.00	155432.00	140198.00	150969.00	147862.00	82598.00	223518.00	116542.00	53136.00	109816.00	86513.00	129774.00	122803.00	210786.00	109857.00
2-Hydroxy-3,4-dimethoxybenzoic Acid	16521.00	115755.00	26729.00	94451.00	51343.00	25127.00	31514.00	46024.00	44942.00	76391.00	57099.00	101299.00	14214.00	127153.00	25203.00	68011.00	34776.00	105539.00	16606.00	81026.00	29886.00	117847.00	76012.00	224050.00	89341.00
Glucovanillin	29778.00	39524.00	32507.00	1.00	183635.00	17363.00	190428.00	1.00	211268.00	1.00	137205.00	15418.00	45153.00	48540.00	49507.00	23008.00	69041.00	1.00	36439.00	32006.00	63454.00	19368.00	24317.00	20506.00	27285.00
C23 H26 N22 O5 S	68805.00	53059.00	56068.00	78064.00	66822.00	87524.00	80669.00	87355.00	55974.00	96258.00	63838.00	90243.00	53110.00	87020.00	69531.00	82605.00	84968.00	90580.00	44609.00	80687.00	68627.00	85407.00	44900.00	89885.00	84716.00
C19 H10 N12	25868.00	213679.00	29007.00	176444.00	79446.00	1.00	49450.00	18191.00	74370.00	25050.00	65478.00	38928.00	17519.00	57009.00	27632.00	31295.00	28952.00	38473.00	1.00	16661.00	39683.00	35920.00	184502.00	80680.00	30869.00
Phenyl glucuronide	1.00	229979.00	19441.00	158583.00	51180.00	20249.00	40434.00	27144.00	64708.00	39830.00	60280.00	44990.00	1.00	44380.00	1.00	18818.00	28815.00	45523.00	1.00	23036.00	31810.00	48688.00	122541.00	71385.00	32505.00
C10 H6 N O3 Esi- 2.9889991	134776.00	2113058.00	125160.00	217278.00	177262.00	72521.00	115100.00	148433.00	152886.00	269289.00	79577.00	204556.00	118259.00	238190.00	87159.00	87062.00	135666.00	134051.00	38387.00	131802.00	104452.00	199016.00	266831.00	495427.00	150051.00
C7 H14 N2 O7	89424.00	797601.00	80495.00	571838.00	190167.00	103439.00	143110.00	115527.00	273351.00	83960.00	438266.00	215349.00	48298.00	1.00	66982.00	42792.00	105444.00	1.00	94302.00	100825.00	67002.00	106776.00	359705.00	380891.00	126205.00
Inodxyl glucuronide	1.00	236393.00	19195.00	101058.00	17654.00	1.00	1.00	1.00	1.00	18559.00	18357.00	21640.00	1.00	31264.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	73696.00	50562.00	1.00
C13 H11 N5	1.00	230882.00	1.00	188363.00	52907.00	28890.00	40415.00	42879.00	68374.00	60844.00	54241.00	65280.00	27073.00	56460.00	28621.00	1.00	48466.00	32250.00	1.00	27595.00	35446.00	40807.00	114866.00	107937.00	30093.00
2-Hydroxy-6-ketononatrienedioate	15136.00	170021.00	24923.00	227995.00	39332.00	15091.00	69298.00	18195.00	71460.00	32376.00	84961.00	28752.00	22852.00	45800.00	19318.00	15275.00	39309.00	18403.00	20705.00	22433.00	50311.00	35054.00	97044.00	45878.00	22090.00
C12 H28 N3 O3 S	387442.00	331535.00	189963.00	417432.00	340601.00	404013.00	420085.00	345885.00	405506.00	361743.00	138137.00	516061.00	200940.00	375190.00	398448.00	613877.00	384383.00	379786.00	384464.00	370356.00	372191.00	351905.00	350452.00	526310.00	367681.00
Glepidotin C Esi- 0.98299986	233844.00	113967.00	184273.00	228578.00	165033.00	192313.00	196255.00	197455.00	200519.00	170364.00	219862.00	193756.00	189497.00	179197.00	205982.00	188073.00	153335.00	195978.00	263951.00	180304.00	208481.00	164815.00	171282.00	160203.00	204528.00
phenylglycol 3-O-sulfate	308268.00	538264.00	200586.00	194705.00	237609.00	80615.00	184264.00	129253.00	95791.00	169738.00	48350.00	173969.00	251544.00	189261.00	135847.00	96747.00	136918.00	130038.00	83305.00	131891.00	162056.00	170478.00	303355.00	316059.00	144150.00
C13 H16 N7 O	122711.00	109194.00	111724.00	197898.00	148713.00	104435.00	165322.00	195786.00	167130.00	281992.00	288036.00	328368.00	197592.00	134545.00	134101.00	117453.00	260184.00	285392.00	77435.00	136310.00	134024.00	167816.00	201812.00	338167.00	142464.00
Tyr Val	1.00	110631.00	1.00	43729.00	1.00	26733.00	1.00	47170.00	1.00	89758.00	1.00	87233.00	21629.00	99472.00	23482.00	32758.00	47496.00	50224.00	1.00	52739.00	1.00	66115.00	63340.00	217670.00	50400.00
Bisindolylmaleimide IV	1.00	341901.00	16591.00	396410.00	30941.00	16945.00	21338.00	27729.00	21741.00	78661.00	51362.00	78008.00	1.00	37924.00	16575.00	18288.00	69107.00	20180.00	28961.00	16909.00	44565.00	29242.00	194698.00	228717.00	21936.00
C11 H5 N O7 S	46090.00	184770.00	34302.00	208225.00	92926.00	48875.00	80629.00	59040.00	72332.00	86392.00	48368.00	103766.00	23651.00	89288.00	22558.00	43347.00	33624.00	30062.00	14014.00	24864.00	23857.00	42869.00	73815.00	88248.00	34384.00
Flupropanate Esi- 1.243	713790.00	688462.00	706488.00	590406.00	728078.00	700535.00	707598.00	695476.00	713812.00	706668.00	685379.00	681319.00	644702.00	620344.00	713804.00	636235.00	671486.00	678293.00	646802.00	686674.00	676463.00	677232.00	629853.00	667091.00	682070.00
C27 H40 N5 O11	1.00	62539.00	1.00	170613.00	1.00	21313.00	1.00	45470.00	1.00	85132.00	1.00	78287.00	24686.00	66712.00	19049.00	16663.00	1.00	34521.00	1.00	26233.00	20904.00	47055.00	140448.00	235996.00	28690.00
C10 H10 O8	93388.00	19299.00	92962.00	83771.00	96998.00	42150.00	30142.00	88807.00	31198.00	221081.00	16892.00	22493.00	225272.00	12127.00	83467.00	204002.00	93259.00	35587.00	1.00	117089.00	53296.00	116028.00	22367.00	18600.00	23734.00
5S,15S-diHPETE	58625.00	159696.00	65996.00	112223.00	97809.00	1.00	86981.00	22194.00	220247.00	24226.00	223419.00	25505.00	37540.00	20274.00	52379.00	1.00	59175.00	1.00	17639.00	1.00	39917.00	1.00	136271.00	29911.00	1.00
Pancratistatin Esi- 5.9049993	1.00	236616.00	1.00	267143.00	51531.00	1.00	55561.00	45225.00	81268.00	118192.00	92058.00	104725.00	1.00	128765.00	18177.00	43064.00	10990.00	68596.00	1.00	10872.00	59246.00	78709.00	215442.00	150837.00	17034.00
C8 H10 N O10	163819.00	75642.00	140790.00	150079.00	147056.00	186982.00	107454.00	234888.00	131850.00	214588.00	150731.00	222430.00	122337.00	213072.00	153371.00	236767.00	214987.00	208459.00	165778.00	226564.00	199298.00	217543.00	127094.00	185836.00	228563.00
14-Dihydroxycornestin	1.00	1.00	1.00	1.00	1.00	31101.00	1.00	107496.00	38665.00	218511.00	1.00	190380.00	1.00	140475.00	1.00	78453.00	1.00	96081.00	1.00	99641.00	1.00	139976.00	1.00	228610.00	74995.00
C31 H32 N6 O4 S	1.00	228745.00	1.00	306406.00	1.00	1.00	23340.00	1.00	36945.00	31487.00	44429.00	65562.00	1.00	77587.00	1.00	1.00	1.00	34080.00	1.00	27331.00	19148.00	58989.00	131756.00	206865.00	32991.00
C16 H13 N4 O7	1.00	234247.00	1.00	175986.00	1.00	1.00	51296.00	30650.00	66516.00	55763.00	99512.00	60666.00	1.00	65085.00	1.00	1.00	1.00	1.00	1.00	25788.00	22503.00	47988.00	96246.00	119687.00	39567.00
Tussilagine	62973.00	189371.00	68137.00	216554.00	120240.00	51965.00	73063.00	76948.00	87610.00	99480.00	80975.00	96639.00	37589.00	84026.00	44671.00	42234.00	69565.00	76997.00	23327.00	63059.00	52134.00	89003.00	106771.00	156094.00	51635.00
C12 H10 N6 O6 S2	16182.00	92645.00	12381.00	118561.00	17889.00	183825.00	23263.00	190654.00	27459.00	169795.00	77306.00	161268.00	138800.00	134143.00	141733.00	130502.00	110847.00	131302.00	72642.00	134413.00	61739.00	145168.00	51747.00	121381.00	149932.00
4,7-dioxo-octanoic acid	253126.00	1052754.00	299315.00	1008730.00	191185.00	209598.00	348888.00	310580.00	446957.00	442180.00	299947.00	439562.00	293755.00	481766.00	272949.00	250257.00	451231.00	149372.00	223830.00	337708.00	329725.00	501778.00	444771.00	855798.00	369227.00
Vitexin	27893.00	252063.00	54604.00	183052.00	195441.00	1.00	100935.00	1.00	64291.00	1.00	46589.00	1.00	1.00	1.00	1.00	1.00	44385.00	1.00	22644.00	1.00	66159.00	1.00	433613.00	1.00	1.00
10-hydroxy-2E,8Z-Decadiene-4,6-diynoic acid	1.00	139799.00	12901.00	268248.00	109675.00	38733.00	92494.00	210422.00	48728.00	91726.00	41563.00	148664.00	1.00	71744.00	48289.00	25917.00	134068.00	26850.00	54802.00	100564.00	89378.00	303074.00	237622.00	345149.00	123437.00
3-Hydroxysuberic acid Esi- 2.447999	72415.00	778049.00	94465.00	1013285.00	217059.00	160400.00	116321.00	208206.00	240787.00	238480.00	154594.00	270453.00	115157.00	291746.00	155464.00	146588.00	220480.00	245455.00	31806.00	192901.00	168148.00	310893.00	209396.00	669012.00	161727.00
Glycolaldehyde	75781.00	194324.00	87451.00	253253.00	158397.00	73265.00	94560.00	103544.00	124319.00	115744.00	139957.00	127269.00	69485.00	126627.00	69685.00	74130.00	106595.00	97386.00	46074.00	92408.00	91059.00	127454.00	153505.00	198984.00	85654.00
C8 H18 N3 O3	43062.00	104118.00	45369.00	215147.00	55440.00	67815.00	104436.00	97394.00	127569.00	148076.00	47114.00	127504.00	82320.00	129615.00	85869.00	74942.00	145452.00	122906.00	32936.00	97942.00	45229.00	123037.00	95644.00	196700.00	95090.00
SRT 1720	1.00	125195.00	1.00	181413.00	1.00	1.00	1.00	24307.00	1.00	55716.00	1.00	20649.00	1.00	28641.00	1.00	13778.00	21574.00	19062.00	1.00	13274.00	1.00	19717.00	26327.00	53298.00	16577.00
Genipin Esi- 1.206	52274.00	220428.00	90548.00	323830.00	172606.00	107082.00	170131.00	244223.00	67014.00	146816.00	93471.00	225097.00	44972.00	93315.00	82253.00	137972.00	194394.00	159658.00	92820.00	159463.00	128058.00	203271.00	201214.00	153881.00	186954.00
C14 H17 N12 O4	69314.00	283884.00	74632.00	168993.00	135510.00	82167.00	96257.00	119685.00	117111.00	91685.00	107802.00	61320.00	63358.00	147692.00	67582.00	81810.00	101087.00	113080.00	38279.00	90833.00	83313.00	125812.00	83239.00	86020.00	99604.00
Peucenin	12272.00	143915.00	14285.00	113525.00	67777.00	37097.00	38138.00	73221.00	66512.00	88806.00	25013.00	79067.00	11717.00	96445.00	13352.00	42150.00	50393.00	68869.00	1.00	35190.00	14882.00	71628.00	110830.00	211251.00	55306.00
Barbituric acid, 5-ethyl-5-(2-hydroxyethyl)-	1.00	1.00	1.00	130474.00	42228.00	15601.00	27174.00	44990.00	34983.00	293812.00	1.00	51029.00	26811.00	114259.00	18788.00	33618.00	63978.00	81833.00	1.00	34573.00	44096.00	63101.00	88003.00	89894.00	62389.00
?-Hexalactone Esi- 1.7109996	155864.00	372636.00	217700.00	409080.00	307839.00	70846.00	240580.00	190975.00	292982.00	186724.00	343838.00	229462.00	238717.00	306197.00	247086.00	134534.00	327312.00	37285.00	139614.00	53562.00	262026.00	50985.00	521680.00	421216.00	36031.00
C21 H19 S	28500.00	183417.00	24109.00	157430.00	60753.00	19099.00	44813.00	24047.00	51963.00	30889.00	65608.00	36424.00	17377.00	52404.00	17059.00	17274.00	32168.00	23533.00	14626.00	17960.00	24762.00	33446.00	74350.00	92618.00	35571.00
Trinexapac-ethyl Esi- 1.9819995	54315.00	443965.00	72234.00	160709.00	218336.00	53469.00	169677.00	76956.00	139264.00	93301.00	150818.00	92739.00	53259.00	109781.00	61645.00	55250.00	102031.00	77389.00	41025.00	72499.00	105885.00	94010.00	329028.00	154023.00	84572.00
Dihydro-5-fluorouracil	1.00	291326.00	41936.00	112812.00	46116.00	28304.00	16657.00	35610.00	26669.00	58553.00	80172.00	48184.00	29379.00	54988.00	1.00	1.00	38564.00	30024.00	1.00	30955.00	37675.00	40822.00	114311.00	80465.00	29899.00
de-Hypoxanthine futalosine	1.00	493110.00	1.00	302270.00	31234.00	86767.00	23575.00	150922.00	45972.00	216841.00	50782.00	226988.00	65141.00	273317.00	53412.00	108673.00	77140.00	173317.00	1.00	142588.00	27891.00	214972.00	341036.00	603260.00	173285.00
C18 H24 N10 O3 Esi- 5.260001	1.00	116513.00	1.00	50826.00	1.00	1.00	1.00	1.00	1.00	32511.00	1.00	36675.00	1.00	34839.00	1.00	1.00	35953.00	1.00	1.00	1.00	65865.00	23547.00	233593.00	48217.00	1.00
C8 H9 N2 O4	72235.00	186193.00	96183.00	228029.00	176528.00	82770.00	114554.00	127670.00	122473.00	124253.00	171116.00	118910.00	71803.00	155836.00	68107.00	83623.00	76633.00	76878.00	35669.00	100240.00	94205.00	112483.00	131478.00	165373.00	107745.00
TCE epoxide	121470.00	167105.00	122558.00	198396.00	143476.00	131224.00	107159.00	141863.00	104908.00	144647.00	70437.00	138708.00	101223.00	119373.00	114936.00	116848.00	129642.00	136943.00	68848.00	113591.00	122182.00	119959.00	133635.00	128695.00	112902.00
2-Hydroxyethanesulfonate Esi- 0.9440002	175594.00	93580.00	229513.00	27473.00	209876.00	17790.00	96047.00	1.00	87826.00	92324.00	50832.00	32502.00	1.00	31051.00	29033.00	1.00	18484.00	14482.00	20211.00	11310.00	39065.00	15094.00	72884.00	42612.00	1.00
p-Coumaroyl quinic acid	1.00	203192.00	1.00	201628.00	1.00	1.00	1.00	53681.00	47381.00	93832.00	1.00	101836.00	1.00	146718.00	1.00	48970.00	1.00	80291.00	1.00	69207.00	1.00	116336.00	1.00	367552.00	86198.00
C10 H16 O5 S	33891.00	198532.00	40849.00	114304.00	66719.00	25493.00	27602.00	33053.00	34011.00	21333.00	25867.00	22150.00	23448.00	27032.00	24494.00	21440.00	35461.00	21742.00	54185.00	15396.00	20656.00	19973.00	73565.00	61523.00	20582.00
N4-Acetylsulfadoxine	1.00	26883.00	1.00	217343.00	1.00	48555.00	1.00	86051.00	1.00	124889.00	1.00	92371.00	40961.00	68121.00	28034.00	28651.00	24685.00	40879.00	1.00	37133.00	1.00	65159.00	35511.00	142921.00	40301.00
C6 H2 N4 O3 S Esi- 0.7029998	257386.00	260560.00	224959.00	165521.00	358573.00	120191.00	19374.00	158982.00	43474.00	170598.00	133862.00	28898.00	117721.00	99852.00	156466.00	116271.00	215505.00	147604.00	10840.00	29337.00	91991.00	17429.00	111846.00	1425425.00	18745.00
C20 H19 N9 S	57763.00	213975.00	63763.00	87616.00	114425.00	70809.00	81075.00	47638.00	99021.00	70402.00	92558.00	42580.00	54883.00	130383.00	58263.00	70901.00	86657.00	97485.00	34173.00	77919.00	71846.00	108770.00	52869.00	57984.00	85909.00
C3 H8 O S	48811.00	23757.00	43787.00	27200.00	35216.00	38047.00	32621.00	35213.00	43117.00	32294.00	54404.00	36060.00	43760.00	36321.00	39295.00	50865.00	51148.00	33049.00	46799.00	34307.00	37543.00	45251.00	26848.00	28631.00	37224.00
C32 H30 N5 O2	21957.00	231940.00	39420.00	139774.00	68078.00	1.00	46419.00	20183.00	67853.00	29755.00	78944.00	35332.00	25453.00	45223.00	22503.00	1.00	26156.00	23961.00	1.00	1.00	16714.00	27563.00	92177.00	67420.00	19869.00
Tyr Val Esi- 3.9319994	1.00	135512.00	1.00	45648.00	1.00	16613.00	1.00	28814.00	1.00	62342.00	1.00	60271.00	17796.00	73308.00	23556.00	20685.00	22877.00	36711.00	1.00	32241.00	1.00	48023.00	62616.00	193648.00	35157.00
C4 H4 N3 O2	298353.00	404029.00	289744.00	724499.00	493234.00	256521.00	242386.00	278735.00	265341.00	348980.00	248714.00	176055.00	238997.00	241451.00	230489.00	233477.00	250606.00	355780.00	89848.00	166471.00	156857.00	196532.00	252799.00	288453.00	150816.00
C17 H30 N2 O11	11640.00	197569.00	12220.00	185015.00	40179.00	1.00	20323.00	16818.00	33851.00	31141.00	39501.00	32938.00	1.00	40908.00	1.00	1.00	17709.00	19372.00	1.00	12375.00	1.00	28673.00	59881.00	92798.00	16676.00
N-Hydroxymethylnicotinamide	47273.00	138964.00	51263.00	257981.00	87988.00	66614.00	61444.00	78748.00	63453.00	81579.00	79862.00	83571.00	59603.00	58851.00	58227.00	33853.00	68938.00	44860.00	32958.00	35780.00	60934.00	44189.00	107327.00	96132.00	38130.00
C12 H10 N4 O10	1.00	229474.00	1.00	274952.00	30195.00	20037.00	51803.00	21285.00	88726.00	60666.00	102303.00	103826.00	1.00	110076.00	1.00	16505.00	14348.00	59987.00	14337.00	48548.00	46180.00	88196.00	172641.00	194606.00	59065.00
3-(4-Hydroxyphenyl)propionic acid Esi- 1.1790005	166135.00	327975.00	181989.00	657032.00	387953.00	176153.00	309398.00	299585.00	228453.00	354834.00	128967.00	409012.00	193390.00	423518.00	197898.00	292749.00	313282.00	213610.00	166669.00	254356.00	283180.00	419826.00	566464.00	490037.00	348629.00
2E,4E-Hexadienyl acetate	586033.00	1468005.00	290217.00	914738.00	780486.00	375578.00	776229.00	234402.00	852819.00	633518.00	241313.00	319846.00	336411.00	717619.00	424617.00	389251.00	741738.00	572027.00	319170.00	504276.00	276427.00	341066.00	1180994.00	1263492.00	278402.00
4,6-Dihydroxysulfadiazine	83186.00	118745.00	89627.00	191061.00	123467.00	87766.00	103829.00	66639.00	116011.00	103586.00	118857.00	79933.00	73191.00	115576.00	78003.00	67405.00	87422.00	99749.00	46798.00	82507.00	80001.00	61962.00	83230.00	88030.00	70092.00
S-(2-carboxypropyl)-Cysteamine	12421.00	209013.00	1.00	202040.00	22844.00	18636.00	15108.00	23089.00	18039.00	23615.00	35643.00	19181.00	14033.00	17511.00	10495.00	1.00	15124.00	9775.00	1.00	1.00	14226.00	10971.00	44653.00	44352.00	1.00
C42 H6 N4 O	15079.00	1.00	18328.00	15246.00	15988.00	1.00	14827.00	1.00	18099.00	1.00	24187.00	19891.00	20457.00	16724.00	1.00	22148.00	22428.00	1.00	23340.00	1.00	18096.00	21871.00	15628.00	1.00	1.00
C8 H4 N3 O5	1.00	232473.00	1.00	86959.00	22701.00	1.00	19164.00	18447.00	19969.00	47854.00	17960.00	30977.00	1.00	46942.00	1.00	1.00	21978.00	23084.00	1.00	17262.00	1.00	28863.00	39550.00	65110.00	23271.00
C33 H38 O7	12596.00	228309.00	16919.00	49720.00	35594.00	1.00	21453.00	17384.00	35025.00	28622.00	28420.00	24742.00	1.00	30242.00	1.00	11598.00	23696.00	21579.00	1.00	16424.00	16248.00	25661.00	42497.00	47298.00	19905.00
C7 H3 N5 O S	64253.00	208782.00	35236.00	35458.00	117357.00	108025.00	32249.00	64494.00	52117.00	88848.00	1.00	48349.00	80150.00	48687.00	90299.00	54616.00	76540.00	54936.00	21640.00	48172.00	36860.00	93191.00	48855.00	103153.00	90948.00
C8 H9 O7 Esi- 3.1719992	139409.00	142470.00	140140.00	112655.00	110823.00	386128.00	120327.00	359835.00	118596.00	323464.00	115456.00	345869.00	147192.00	345806.00	272133.00	364801.00	338421.00	332547.00	380227.00	349854.00	307918.00	331201.00	106004.00	121893.00	356192.00
Dacthal	65754.00	214537.00	62782.00	90122.00	102474.00	53225.00	54232.00	63484.00	51482.00	75405.00	27396.00	45834.00	41011.00	34656.00	66879.00	45598.00	77090.00	85025.00	31041.00	39591.00	68502.00	42355.00	49545.00	47289.00	45397.00
C15 H24 N2 O4	17992.00	172390.00	13841.00	192320.00	49280.00	11197.00	39696.00	12056.00	66817.00	15714.00	106569.00	16719.00	1.00	16972.00	1.00	1.00	15353.00	13635.00	1.00	1.00	19617.00	17853.00	89842.00	32798.00	1.00
C10 H14 N9 O3	28529.00	256353.00	32027.00	120128.00	74162.00	24893.00	49107.00	49220.00	81261.00	95355.00	59745.00	72697.00	24680.00	87459.00	25609.00	26409.00	54769.00	45664.00	1.00	35498.00	33919.00	63996.00	79871.00	118652.00	41285.00
Isoxanthopterin	98989.00	206216.00	94629.00	173889.00	129737.00	121136.00	109178.00	166899.00	123859.00	146713.00	117396.00	182175.00	86409.00	146845.00	81996.00	116155.00	141584.00	143697.00	50454.00	125685.00	104957.00	169581.00	104213.00	164583.00	143868.00
C14 H20 O4	56628.00	78618.00	40166.00	248396.00	223242.00	44225.00	119832.00	50277.00	90205.00	60564.00	47203.00	52613.00	59163.00	54355.00	52787.00	28181.00	73065.00	51179.00	21879.00	30583.00	47308.00	53996.00	57039.00	62542.00	40240.00
Thr Pro Trp	1.00	336779.00	44325.00	136230.00	52064.00	1.00	37354.00	1.00	32792.00	45309.00	64732.00	54432.00	18965.00	36197.00	1.00	1.00	33818.00	1.00	23408.00	1.00	29773.00	22084.00	240616.00	19991.00	24986.00
1alpha,5alpha-Epidithio-17a-oxa-D-homoandrostan-3,17-dione	53284.00	86717.00	56133.00	194953.00	124292.00	67633.00	90439.00	96169.00	114365.00	145350.00	115203.00	118995.00	45472.00	132204.00	55428.00	59249.00	88922.00	95231.00	35256.00	74458.00	73263.00	108195.00	159908.00	186942.00	86352.00
C8 H N2 O9	1.00	177358.00	23623.00	120359.00	62806.00	27605.00	25354.00	40108.00	20507.00	58105.00	32537.00	64706.00	14853.00	76299.00	28648.00	46848.00	134723.00	52254.00	76632.00	37621.00	127002.00	56877.00	199932.00	102010.00	55299.00
C23 H13 O6	129365.00	138438.00	88236.00	219105.00	160672.00	205342.00	183689.00	229590.00	94834.00	253229.00	92746.00	238272.00	68955.00	247953.00	144574.00	208341.00	241463.00	261412.00	44708.00	170199.00	125875.00	236023.00	57111.00	226354.00	208482.00
C3 H4 N2 O3	224157.00	105876.00	163241.00	125721.00	67647.00	291287.00	254248.00	152542.00	207090.00	183275.00	136458.00	119460.00	128707.00	90396.00	240613.00	280745.00	172060.00	257750.00	135633.00	289125.00	311846.00	189386.00	68647.00	149939.00	159364.00
C8 H4 N3 O S	75984.00	215339.00	70405.00	228455.00	102775.00	49915.00	54432.00	61785.00	83571.00	53685.00	84094.00	47513.00	44297.00	42367.00	41272.00	1.00	68279.00	25968.00	28386.00	20911.00	59211.00	21357.00	141436.00	1.00	1.00
Orthothymotinic Acid	117528.00	118728.00	97197.00	573202.00	258651.00	115321.00	190006.00	160172.00	166671.00	209835.00	167419.00	199469.00	121414.00	203810.00	106130.00	113953.00	129738.00	159110.00	54590.00	84437.00	171680.00	166550.00	95548.00	187942.00	94089.00
Lauryl hydrogen sulfate	24828.00	13219.00	32576.00	31030.00	17168.00	23112.00	76038.00	35781.00	45682.00	13473.00	187373.00	27507.00	65272.00	18010.00	53862.00	47527.00	82012.00	30627.00	20632.00	26116.00	21185.00	11990.00	24232.00	29466.00	51285.00
C9 H N2 O7 S3	40337.00	105330.00	25351.00	93429.00	86245.00	45496.00	69908.00	79897.00	85764.00	108663.00	97966.00	124051.00	43942.00	166072.00	67159.00	117694.00	81698.00	159835.00	40346.00	128222.00	73231.00	166868.00	116111.00	206681.00	153402.00
10-Acetyl-3,7-dihydroxyphenoxazine Esi- 0.8600002	1.00	171418.00	16909.00	206546.00	53813.00	17436.00	26566.00	34369.00	29982.00	32063.00	20177.00	30658.00	10271.00	32824.00	9967.00	16184.00	21879.00	25064.00	1.00	12848.00	13126.00	28905.00	110046.00	75208.00	18405.00
C31 H29 N2 O4	20237.00	220194.00	20702.00	185748.00	65047.00	28249.00	52510.00	35063.00	47865.00	69095.00	36096.00	85481.00	15313.00	83525.00	16035.00	36700.00	33054.00	28372.00	11150.00	24470.00	25608.00	48303.00	101542.00	142594.00	44016.00
C12 H18 N4 O4	21475.00	174182.00	25919.00	173253.00	60604.00	28293.00	42125.00	45848.00	55566.00	56751.00	66966.00	59426.00	18302.00	67741.00	23649.00	24468.00	37049.00	43783.00	13824.00	37073.00	28257.00	55605.00	87126.00	106094.00	39523.00
C9 H3 N5 O2 S	43103.00	232072.00	53041.00	197939.00	74755.00	48949.00	66487.00	68030.00	68922.00	95284.00	72322.00	111413.00	38103.00	115171.00	39721.00	68329.00	53978.00	81560.00	48656.00	67981.00	92663.00	85913.00	134042.00	126543.00	72920.00
C12 H8 N7 O3 S2	1.00	164972.00	1.00	171028.00	14222.00	45260.00	15852.00	48697.00	31518.00	52483.00	82270.00	58806.00	31687.00	58737.00	32427.00	36647.00	38019.00	56865.00	15228.00	46223.00	33983.00	59868.00	77683.00	82183.00	39459.00
Indole-3-ethanol	15751.00	200424.00	21157.00	163301.00	37218.00	17966.00	27579.00	33007.00	46739.00	36115.00	42233.00	48761.00	1.00	59097.00	20999.00	42568.00	22005.00	59334.00	1.00	30065.00	37684.00	51368.00	135445.00	78784.00	42608.00
C5 H3 N4 O2	117768.00	200978.00	112207.00	192016.00	136775.00	186589.00	109250.00	256079.00	115977.00	187660.00	163103.00	272894.00	137137.00	233420.00	174487.00	209900.00	195471.00	285012.00	112233.00	261138.00	208029.00	279823.00	189448.00	256364.00	258679.00
C9 H8 N4 O7	124320.00	66128.00	195862.00	94688.00	89554.00	149825.00	127115.00	253813.00	175356.00	206211.00	83988.00	193732.00	179244.00	84651.00	114720.00	184127.00	143526.00	210783.00	92421.00	134937.00	78813.00	198871.00	123885.00	154476.00	166027.00
Asp-HoPhe-OH	1.00	71335.00	1.00	65571.00	14763.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	17587.00	1.00	40984.00	1.00	19372.00	1.00	76197.00	1.00	178813.00	1.00	1.00
Diphenylcarbazide Esi- 2.139	398767.00	240157.00	529021.00	657061.00	517875.00	199325.00	284924.00	279878.00	188215.00	362485.00	330414.00	406727.00	433512.00	251874.00	262306.00	300895.00	557627.00	422201.00	250920.00	216501.00	334078.00	451579.00	460608.00	526853.00	341666.00
2-Hydroxycinnamic acid	101545.00	78145.00	76151.00	204690.00	117085.00	81519.00	115742.00	117132.00	204613.00	157374.00	188940.00	154452.00	103276.00	139453.00	88029.00	107116.00	87374.00	115577.00	72585.00	107429.00	118596.00	135073.00	124841.00	116030.00	82231.00
C12 H3 N3 O3	191791.00	162468.00	173326.00	203616.00	179072.00	251539.00	149952.00	290886.00	171377.00	311007.00	123475.00	312170.00	173808.00	261906.00	173846.00	278215.00	171818.00	314035.00	234876.00	267291.00	286358.00	278184.00	100831.00	173039.00	279444.00
C11 H14 N7 O S	105376.00	31660.00	205987.00	1.00	172569.00	1.00	33570.00	1.00	45135.00	1.00	1.00	1.00	1.00	38672.00	24759.00	1.00	35071.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	22385.00
2-heptenedial Esi- 1.3790003	189359.00	1446205.00	429899.00	1523154.00	1316270.00	390688.00	915201.00	664207.00	1132426.00	537917.00	832269.00	762257.00	312291.00	929614.00	552055.00	468668.00	860160.00	452370.00	488935.00	593487.00	857807.00	1308352.00	1212982.00	1480054.00	1257525.00
C13 H21 N5 O6 S	1.00	263489.00	1.00	54300.00	19954.00	1.00	12044.00	12135.00	18906.00	60522.00	13261.00	13521.00	1.00	24157.00	1.00	1.00	12663.00	11637.00	1.00	1.00	1.00	12865.00	20105.00	18604.00	10108.00
N?-Acetyl-L-arginine	28590.00	233137.00	38178.00	114787.00	79130.00	25750.00	53514.00	40367.00	59613.00	57004.00	42643.00	53848.00	20102.00	54298.00	21509.00	25896.00	40697.00	41619.00	13859.00	33921.00	35786.00	47549.00	77577.00	78899.00	34045.00
C4 H5 N4 O6	240416.00	1.00	125684.00	1044624.00	362706.00	237921.00	201613.00	274609.00	222632.00	472782.00	169722.00	263009.00	72592.00	300172.00	149124.00	172739.00	68706.00	60557.00	106874.00	211783.00	395246.00	240244.00	640826.00	182021.00	187493.00
C11 H12 N8 O5 S	35355.00	174974.00	40961.00	138921.00	72849.00	22354.00	58276.00	33183.00	60752.00	38625.00	55035.00	36832.00	21352.00	51318.00	29620.00	24704.00	39592.00	25671.00	1.00	23266.00	26767.00	29795.00	94898.00	47020.00	22582.00
Artesunate	1.00	44658.00	1.00	45960.00	18038.00	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	26441.00	1.00	192725.00	31099.00	1.00
D-(+)-Turanose Esi- 5.9739995	105023.00	550537.00	107376.00	112476.00	141060.00	94313.00	129582.00	125734.00	158044.00	348436.00	115713.00	124102.00	104311.00	195606.00	100702.00	113235.00	134619.00	113085.00	59592.00	123811.00	112220.00	139201.00	86246.00	120351.00	153520.00
2-Methylhippuric acid	1.00	62455.00	36760.00	149479.00	45639.00	51642.00	36056.00	92557.00	24077.00	112670.00	1.00	98445.00	30166.00	99999.00	21864.00	86872.00	28149.00	136843.00	1.00	78140.00	14260.00	101136.00	55210.00	185870.00	74239.00
Digitoxic acid Esi- 2.649	116485.00	2524337.00	131089.00	1089404.00	303278.00	144485.00	149094.00	284121.00	282817.00	432892.00	296344.00	362411.00	106758.00	284236.00	162286.00	200553.00	258525.00	306197.00	73934.00	226001.00	199891.00	335211.00	493726.00	745874.00	245126.00
C14 H N O2 S3	86338.00	1.00	46115.00	1.00	1.00	69909.00	111035.00	86774.00	146814.00	1.00	127684.00	49528.00	61870.00	185182.00	79450.00	76927.00	78656.00	1.00	37212.00	36131.00	49299.00	42942.00	66203.00	73715.00	103864.00
Methanesulfonic acid Esi- 2.1360006	75580.00	727729.00	78876.00	1.00	161374.00	115375.00	142639.00	105851.00	213655.00	160261.00	1.00	129472.00	49099.00	166471.00	102271.00	87729.00	122205.00	71106.00	1.00	108641.00	87778.00	131678.00	161669.00	225880.00	104360.00
C3 H4 O4	42031.00	205440.00	18223.00	154938.00	1.00	20605.00	26533.00	56159.00	1.00	78550.00	22008.00	72258.00	1.00	104884.00	20209.00	55022.00	47779.00	50202.00	13548.00	41439.00	33562.00	88255.00	168692.00	125530.00	43615.00
Orotidine Esi- 3.8759997	96352.00	851447.00	116359.00	381041.00	223017.00	82597.00	122753.00	137392.00	173838.00	218762.00	126932.00	160958.00	65094.00	208479.00	80110.00	104607.00	168862.00	130049.00	61092.00	121895.00	127243.00	166173.00	288373.00	247204.00	141230.00
C14 H15 N5 O3 S	1.00	135362.00	12969.00	1.00	21550.00	1.00	1.00	20592.00	1.00	35147.00	1.00	36782.00	1.00	46873.00	1.00	1.00	1.00	37152.00	1.00	27037.00	1.00	42110.00	1.00	131424.00	32746.00
C6 H8 N2 O6	71369.00	1.00	29493.00	276710.00	180503.00	54129.00	156146.00	160572.00	175981.00	413145.00	114167.00	160553.00	122131.00	235679.00	111137.00	143070.00	222623.00	218245.00	46535.00	142028.00	156245.00	181741.00	176687.00	198357.00	192452.00
?-Glutamyl-?-aminopropiononitrile	1.00	116340.00	1.00	39282.00	1.00	1.00	1.00	12495.00	1.00	22148.00	1.00	15696.00	1.00	20185.00	1.00	1.00	17002.00	10765.00	1.00	1.00	13775.00	16728.00	62873.00	38614.00	12699.00
Eprosartan	1.00	211454.00	1.00	83106.00	23722.00	1.00	13327.00	16417.00	21472.00	50783.00	13190.00	50116.00	1.00	90098.00	11437.00	25206.00	27444.00	42507.00	1.00	27067.00	13711.00	51790.00	64802.00	137929.00	45717.00
Rosolic Acid	86461.00	165410.00	178997.00	27485.00	181273.00	26081.00	71436.00	41700.00	108733.00	67619.00	1.00	61895.00	42504.00	74981.00	30687.00	33414.00	53908.00	53753.00	1.00	42336.00	62034.00	61938.00	105181.00	127722.00	53319.00
C28 H18 N O11	1.00	61782.00	1.00	23694.00	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	170838.00	1.00	1.00
C17 H14 N8 O6	1.00	181003.00	1.00	98596.00	19264.00	1.00	1.00	18193.00	15717.00	29770.00	13884.00	23578.00	1.00	21949.00	1.00	1.00	16177.00	23525.00	1.00	12502.00	1.00	20584.00	34598.00	44157.00	13680.00
DNOC	1.00	399561.00	1.00	285206.00	14577.00	1.00	60818.00	1.00	84810.00	41418.00	86674.00	84402.00	1.00	92341.00	1.00	1.00	11965.00	1.00	23688.00	34308.00	41156.00	68171.00	195463.00	161221.00	51120.00
Tolcapone Esi- 3.3020012	43967.00	150080.00	61505.00	193925.00	76296.00	63681.00	60739.00	76396.00	102555.00	114582.00	97469.00	115812.00	35500.00	152521.00	53126.00	126935.00	73071.00	134153.00	40888.00	97302.00	95042.00	152764.00	191989.00	192158.00	138096.00
C4 H7 N O S	1.00	212772.00	1.00	100034.00	40548.00	1.00	44272.00	16599.00	61090.00	34807.00	34016.00	23671.00	1.00	25933.00	11746.00	1.00	25469.00	1.00	11084.00	1.00	31467.00	17279.00	112895.00	40569.00	12676.00
C10 H12 N4 O6	27362.00	199121.00	27346.00	189130.00	78522.00	42412.00	28551.00	58156.00	39570.00	62734.00	58813.00	71203.00	23924.00	66109.00	33474.00	33779.00	43102.00	56313.00	19850.00	47785.00	36190.00	68727.00	83565.00	107701.00	41699.00
2-Keto-6-aminocaproic acid Esi- 1.9350004	1.00	198894.00	16033.00	183256.00	46917.00	49982.00	43033.00	66013.00	68162.00	77206.00	71535.00	95069.00	45097.00	92454.00	46040.00	43377.00	65621.00	66621.00	29126.00	53874.00	51665.00	73657.00	118944.00	131965.00	53342.00
2-Methylguanosine	110504.00	41728.00	199974.00	1.00	178832.00	1.00	59367.00	1.00	42780.00	16967.00	16440.00	16309.00	1.00	15281.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	19186.00	1.00	24177.00	1.00
Ethidimuron	203222.00	94586.00	184959.00	104368.00	168302.00	282833.00	186081.00	248924.00	161280.00	215152.00	172236.00	229516.00	215966.00	233995.00	187020.00	275037.00	133976.00	235891.00	308412.00	264322.00	226766.00	230855.00	100756.00	188348.00	254461.00
C3 H2 N2 O2	29292.00	130652.00	28805.00	65211.00	68864.00	49422.00	54908.00	87236.00	88926.00	98986.00	34511.00	136390.00	28755.00	147099.00	51792.00	64379.00	119994.00	113304.00	39485.00	87874.00	76299.00	119173.00	116478.00	215805.00	117485.00
4-hydroxy Nonenal Alkyne	401129.00	2522105.00	388617.00	3436502.00	752155.00	511774.00	632109.00	516055.00	802033.00	592397.00	1249600.00	578435.00	475586.00	706238.00	359897.00	387082.00	488551.00	527893.00	303202.00	451788.00	595001.00	696514.00	1487192.00	1117601.00	455706.00
C35 H12 N3 O3	22501.00	18567.00	27208.00	20889.00	23722.00	21447.00	21315.00	16670.00	24311.00	18202.00	29347.00	23477.00	28251.00	20782.00	21359.00	30153.00	30847.00	19458.00	31470.00	17900.00	23780.00	30910.00	20693.00	18313.00	20456.00
Nitrofurantoin Esi- 2.0950005	123387.00	71161.00	194266.00	103614.00	95483.00	155096.00	124004.00	254720.00	175222.00	209861.00	85035.00	191186.00	175900.00	87405.00	114869.00	184399.00	144035.00	209842.00	92963.00	132783.00	82720.00	197306.00	142420.00	156318.00	165316.00
C14 H26 O6	67507.00	75887.00	67870.00	133861.00	66466.00	29990.00	84923.00	115837.00	141796.00	165321.00	66553.00	156580.00	69539.00	147227.00	104788.00	38371.00	256890.00	125644.00	55734.00	55378.00	84311.00	162026.00	140882.00	308883.00	60285.00
C11 H18 O4 Esi- 1.2409999	128798.00	240409.00	115034.00	965855.00	190377.00	129098.00	208218.00	171379.00	180804.00	211648.00	102107.00	198413.00	134001.00	192029.00	117161.00	125067.00	227077.00	133491.00	58224.00	132629.00	145573.00	210559.00	161410.00	357423.00	156284.00
C12 H17 N3 O10 S	41942.00	229230.00	1.00	312473.00	80588.00	82021.00	161965.00	62660.00	233816.00	158941.00	298392.00	249453.00	1.00	217000.00	35213.00	60239.00	42284.00	154340.00	61954.00	156592.00	137802.00	217689.00	299091.00	274300.00	155945.00
8-nonynoic acid Esi- 1.2799999	597354.00	1213488.00	386931.00	2100778.00	790842.00	416190.00	828087.00	504718.00	843457.00	605006.00	535791.00	640621.00	433467.00	684276.00	393906.00	383282.00	750079.00	616732.00	250536.00	474147.00	646952.00	684829.00	552223.00	1166165.00	513999.00
Oxprenolol glucuronide	52780.00	45788.00	56421.00	160311.00	80914.00	59793.00	41013.00	65101.00	27507.00	67431.00	60303.00	43519.00	40259.00	85399.00	50813.00	81047.00	47951.00	89463.00	22849.00	74382.00	31010.00	99714.00	39121.00	63009.00	101263.00
Phenylacetohydroxamic Acid	41031.00	223247.00	35382.00	211919.00	1.00	34094.00	29840.00	74956.00	37158.00	116667.00	39928.00	135333.00	19957.00	145982.00	28135.00	54995.00	73313.00	55125.00	24602.00	62542.00	50654.00	114680.00	168050.00	227815.00	81492.00
3D-(3,5/4)-Trihydroxycyclohexane-1,2-dione Esi- 2.7139995	41996.00	529583.00	36695.00	47679.00	44734.00	32170.00	37703.00	77041.00	53143.00	67662.00	1.00	102904.00	28126.00	78810.00	27723.00	35181.00	86298.00	42456.00	14565.00	51938.00	25593.00	88643.00	71266.00	179186.00	62042.00
3,4-Dihydroxyfluorene	81263.00	187325.00	115602.00	114905.00	135985.00	121011.00	85481.00	71288.00	131603.00	108884.00	86264.00	118402.00	107011.00	133698.00	97693.00	95020.00	102080.00	130693.00	165008.00	103500.00	111723.00	94756.00	155891.00	70343.00	13072.00
C11 H14 N5 S2	17696.00	35703.00	17398.00	59778.00	20006.00	23447.00	1.00	38820.00	17327.00	46964.00	15016.00	52268.00	12561.00	53670.00	19596.00	34357.00	37658.00	32005.00	17401.00	35257.00	27451.00	47435.00	55348.00	71361.00	42824.00
Triethylene glycol diglycidyl ether Esi- 2.216	86558.00	117000.00	102131.00	254113.00	142050.00	131218.00	115758.00	183794.00	133693.00	300415.00	183004.00	317508.00	136525.00	257995.00	210762.00	148740.00	166697.00	261629.00	84449.00	123863.00	140623.00	127976.00	230559.00	533965.00	125105.00
C5 H4 O6 S2	23082.00	192110.00	40363.00	108054.00	143913.00	10403.00	96702.00	9964.00	86634.00	17406.00	121380.00	27087.00	34393.00	28381.00	22747.00	13597.00	30990.00	23563.00	10687.00	12846.00	25133.00	21264.00	144466.00	60193.00	19326.00
Arene oxide Esi- 2.7450001	61592.00	444727.00	67703.00	192305.00	131402.00	113692.00	89002.00	208732.00	110598.00	251481.00	89856.00	292187.00	123184.00	194883.00	95626.00	124046.00	142769.00	116187.00	55995.00	140427.00	147666.00	209847.00	398200.00	458697.00	147748.00
Hydroxyacetone Esi- 1.8899996	199443.00	275368.00	201260.00	173840.00	242167.00	122144.00	713706.00	186382.00	19739.00	154933.00	425527.00	84557.00	311391.00	483099.00	174369.00	326797.00	521272.00	138610.00	186378.00	228744.00	129401.00	248003.00	434795.00	167034.00	353210.00
4,6-Dihydroxysulfadiazine Esi- 0.98900014	1.00	167108.00	1.00	19659.00	1.00	1.00	1.00	1.00	1.00	26293.00	1.00	12832.00	1.00	15902.00	1.00	1.00	1.00	10900.00	1.00	16312.00	1.00	24309.00	69761.00	42453.00	10213.00
C23 H44 N7 O5	1.00	1.00	1.00	1.00	1.00	19787.00	16476.00	1.00	1.00	1.00	16492.00	72823.00	191300.00	1.00	29688.00	26995.00	21066.00	1.00	22470.00	20160.00	119560.00	1.00	1.00	1.00	32145.00
C5 H5 N5	104995.00	102889.00	117553.00	124660.00	198309.00	65186.00	86150.00	100263.00	98898.00	188361.00	55502.00	51586.00	156784.00	66541.00	126635.00	133023.00	130438.00	84017.00	22490.00	171548.00	85723.00	184026.00	105566.00	67264.00	104442.00
2,6-Dihydroxy-4-Methoxytoluene	61933.00	161161.00	44854.00	163237.00	57254.00	90603.00	63227.00	175234.00	89672.00	260789.00	86405.00	283301.00	47590.00	231084.00	70788.00	147545.00	133390.00	172808.00	32220.00	192961.00	54135.00	243498.00	115884.00	431600.00	155526.00
Cardiogenol C Esi- 3.1380002	57896.00	221102.00	67155.00	147012.00	113002.00	61900.00	102891.00	105303.00	129785.00	110850.00	88551.00	134327.00	36692.00	116296.00	75267.00	1.00	159476.00	85497.00	41029.00	70946.00	100730.00	50468.00	137961.00	136806.00	111061.00
Monomethyl sulfate	170786.00	166542.00	199709.00	101188.00	173753.00	95713.00	122547.00	111611.00	117994.00	78690.00	116926.00	83118.00	87267.00	78345.00	91863.00	87392.00	84389.00	84072.00	79545.00	76850.00	85191.00	74734.00	112069.00	75709.00	86954.00
Oritin-4beta-ol	23520.00	299902.00	22937.00	140782.00	92935.00	1.00	52299.00	39839.00	82410.00	27681.00	46161.00	51006.00	1.00	51114.00	1.00	20121.00	18161.00	24894.00	1.00	19310.00	1.00	35531.00	114335.00	127790.00	42195.00
C7 H12 O10	154215.00	1.00	154663.00	112763.00	165313.00	104434.00	100239.00	144934.00	139362.00	200847.00	91015.00	170693.00	131496.00	166729.00	124986.00	100215.00	171801.00	145910.00	53944.00	154487.00	131884.00	173405.00	67269.00	206360.00	127448.00
C6 H2 N4 O8	60425.00	217931.00	98998.00	190864.00	131463.00	55454.00	63159.00	72134.00	64402.00	78537.00	82202.00	71242.00	58015.00	86649.00	66693.00	69319.00	79161.00	72270.00	16531.00	30952.00	93626.00	41867.00	93060.00	46195.00	48371.00
1,2-Dihydroxydibenzothiophene	1.00	224345.00	24211.00	329010.00	80362.00	1.00	49315.00	32428.00	63229.00	58523.00	66110.00	70279.00	1.00	51418.00	24132.00	1.00	59160.00	41876.00	1.00	41156.00	40132.00	64379.00	137955.00	145038.00	42685.00
Plumbagin	171596.00	624077.00	207942.00	215428.00	218435.00	265682.00	152949.00	312304.00	218676.00	62286.00	179844.00	350926.00	77695.00	81710.00	104105.00	44943.00	92087.00	55127.00	74881.00	46762.00	164855.00	365151.00	200643.00	552312.00	45972.00
C5 H7 N4 O7	361963.00	35198.00	399434.00	28592.00	141190.00	71314.00	124964.00	67368.00	154547.00	71128.00	98382.00	62461.00	137892.00	62547.00	129777.00	65311.00	118110.00	80900.00	74535.00	68002.00	152374.00	77536.00	36068.00	60478.00	72551.00
5-O-Methyllatifolin	1.00	152849.00	1.00	117899.00	20741.00	13472.00	12136.00	19710.00	14207.00	23594.00	26223.00	19328.00	1.00	18232.00	1.00	1.00	16038.00	1.00	1.00	1.00	1.00	15881.00	33017.00	34541.00	1.00
C14 H12 N12 S2	18378.00	115329.00	25662.00	24344.00	27388.00	14714.00	16965.00	40259.00	34784.00	84373.00	1.00	75271.00	56873.00	101559.00	22401.00	41960.00	66518.00	56627.00	20506.00	52731.00	30025.00	72810.00	40896.00	142721.00	71056.00
C7 H4 N4 O5	273841.00	1622748.00	350547.00	218193.00	208204.00	299709.00	167695.00	353157.00	311806.00	232698.00	1.00	308045.00	1.00	422463.00	248966.00	264356.00	155296.00	205338.00	1.00	348090.00	277035.00	382843.00	194431.00	297819.00	306227.00
C7 H15 N O2 S2	1.00	169429.00	1.00	186102.00	45353.00	27750.00	35446.00	43394.00	29481.00	57082.00	24993.00	60192.00	1.00	64319.00	20401.00	26337.00	42742.00	45618.00	1.00	30515.00	22037.00	53894.00	31551.00	110676.00	33898.00
Arene oxide Esi- 3.8700008	21597.00	115325.00	20661.00	164005.00	28175.00	26846.00	16284.00	57617.00	21609.00	85907.00	24758.00	111311.00	14535.00	120480.00	19545.00	49592.00	58386.00	43704.00	20344.00	50053.00	40532.00	91558.00	143695.00	195079.00	69050.00
N-Acetylserine	18330.00	189922.00	18225.00	48012.00	34165.00	1.00	19932.00	20972.00	24304.00	33883.00	17366.00	29135.00	17686.00	32472.00	25147.00	13562.00	42794.00	21780.00	1.00	18000.00	18356.00	27387.00	37032.00	52610.00	21372.00
Isovalerylalanine	32686.00	175932.00	23749.00	29525.00	9534.00	1.00	35754.00	10267.00	26956.00	17315.00	27354.00	14577.00	26052.00	18844.00	20273.00	1.00	95301.00	1.00	59220.00	1.00	192374.00	1.00	693820.00	17082.00	1.00
3-Hydroxybenzaldehyde Esi- 1.114	70748.00	203983.00	47070.00	354645.00	100575.00	111019.00	40669.00	80911.00	83813.00	60851.00	40142.00	82335.00	200858.00	1720556.00	60197.00	86611.00	607032.00	60510.00	90573.00	996314.00	89752.00	78531.00	1486349.00	2504417.00	1084385.00
C23 H4 N O25 S	45067.00	140465.00	43953.00	154031.00	71502.00	85442.00	54429.00	112888.00	51483.00	170771.00	32398.00	112251.00	64652.00	83828.00	62048.00	90613.00	78664.00	129244.00	36826.00	89531.00	70184.00	102311.00	82882.00	101213.00	80270.00
Val Trp Thr	20111.00	178231.00	30257.00	64036.00	49139.00	18459.00	52574.00	47696.00	59017.00	53120.00	38587.00	47823.00	23044.00	54853.00	32593.00	26424.00	68563.00	34249.00	10673.00	28857.00	29946.00	49924.00	65080.00	107202.00	44113.00
C10 H5 N5 O3 S Esi- 2.4819999	42382.00	221796.00	53841.00	136229.00	63998.00	55784.00	34806.00	87031.00	52052.00	120258.00	26613.00	133916.00	1.00	181198.00	43012.00	88966.00	96957.00	89522.00	1.00	75389.00	64929.00	119841.00	137414.00	253520.00	119626.00
C10 H8 N7 O2 S	114609.00	131876.00	104313.00	125627.00	72575.00	21371.00	28119.00	40608.00	44455.00	35158.00	32398.00	45298.00	28493.00	45781.00	45656.00	21529.00	43179.00	28288.00	16290.00	34005.00	71761.00	39878.00	189574.00	68385.00	34848.00
C9 H17 N O4 S	1.00	166660.00	1.00	80212.00	43027.00	1.00	21863.00	1.00	21803.00	32383.00	17410.00	26022.00	1.00	36599.00	1.00	1.00	21437.00	21302.00	23318.00	16458.00	50511.00	27558.00	173791.00	78681.00	1.00
Australine Esi- 5.1620007	1.00	180348.00	1.00	83278.00	11472.00	1.00	1.00	14545.00	15547.00	16533.00	30498.00	15800.00	1.00	17826.00	1.00	1.00	1.00	12797.00	1.00	1.00	1.00	25194.00	26658.00	29047.00	1.00
C11 H15 N5 O6	1.00	171419.00	18703.00	124742.00	31764.00	29013.00	26598.00	32307.00	54412.00	1.00	78997.00	73774.00	1.00	64042.00	1.00	1.00	16875.00	36955.00	17319.00	1.00	23791.00	1.00	102752.00	123501.00	17291.00
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate	156959.00	266626.00	177776.00	356664.00	121661.00	92919.00	125645.00	127938.00	113606.00	108330.00	115055.00	103586.00	63260.00	117047.00	63080.00	68313.00	114020.00	114238.00	64864.00	137164.00	75377.00	174291.00	170462.00	207886.00	133488.00
(R)-2-Hydroxypropyl-CoM	31918.00	120742.00	46866.00	223531.00	61325.00	22648.00	53838.00	68562.00	55564.00	61478.00	64863.00	72723.00	1.00	123383.00	1.00	30792.00	29180.00	60174.00	1.00	50303.00	24589.00	56858.00	43687.00	120093.00	58202.00
C6 H10 O9	61455.00	88808.00	63316.00	63646.00	109488.00	95817.00	95264.00	139538.00	135467.00	147341.00	63963.00	177626.00	67971.00	175281.00	105770.00	117621.00	163576.00	166015.00	100869.00	151970.00	135780.00	171308.00	144243.00	182809.00	165790.00
6,8-dihydroxy-octanoic acid	54258.00	339327.00	57102.00	266563.00	106023.00	55868.00	78822.00	81050.00	107458.00	98414.00	67159.00	130892.00	30769.00	138742.00	38831.00	40950.00	92801.00	112244.00	22442.00	90176.00	80929.00	128147.00	179894.00	250480.00	70192.00
N,N-Dihydroxy-L-tyrosine	37497.00	169641.00	11719.00	68373.00	53117.00	46001.00	36807.00	113231.00	34272.00	147544.00	14917.00	148117.00	23266.00	172007.00	55876.00	136864.00	129272.00	162544.00	35359.00	140376.00	59194.00	158243.00	82280.00	180602.00	151401.00
C14 H15 N6 O7 S2	1.00	141351.00	9412.00	121769.00	26129.00	22216.00	25715.00	38594.00	43692.00	51977.00	44750.00	67799.00	19742.00	65088.00	23063.00	36081.00	30274.00	53254.00	12213.00	31327.00	38438.00	49874.00	110042.00	90433.00	45772.00
Diphenylcarbazide Esi- 2.125	370178.00	226205.00	525836.00	218336.00	447357.00	77973.00	224920.00	237867.00	161002.00	319640.00	87026.00	440148.00	210110.00	132359.00	485936.00	251754.00	556289.00	386230.00	228346.00	260346.00	362699.00	288433.00	288283.00	487461.00	307429.00
Cortolone-3-glucuronide	30300.00	175619.00	11107.00	233561.00	27663.00	12528.00	14392.00	18730.00	13253.00	46277.00	11991.00	34505.00	1.00	19575.00	16495.00	14664.00	13976.00	26821.00	1.00	18568.00	15120.00	23888.00	47168.00	69192.00	18385.00
Geldanamycin	1.00	198450.00	14669.00	43925.00	30751.00	1.00	17839.00	13353.00	30385.00	25700.00	24339.00	21797.00	1.00	25415.00	1.00	1.00	18981.00	17804.00	1.00	12401.00	1.00	21361.00	35853.00	39688.00	17486.00
C9 H14 N3 O8 S	99269.00	724814.00	113147.00	212817.00	211756.00	95810.00	143928.00	120629.00	169568.00	153656.00	122415.00	165918.00	42209.00	208473.00	79723.00	105218.00	153666.00	148025.00	35049.00	112104.00	83051.00	166787.00	131301.00	290789.00	145315.00
2-Methylguanosine Esi- 3.6589992	1.00	176314.00	1.00	145749.00	22416.00	26637.00	22138.00	36430.00	37657.00	1.00	64907.00	60381.00	1.00	57496.00	1.00	1.00	14502.00	46164.00	1.00	1.00	20111.00	1.00	78449.00	98759.00	23748.00
C30 H42 N3 O	282334.00	311561.00	335627.00	335531.00	305965.00	409382.00	333161.00	388933.00	355414.00	352232.00	309731.00	290859.00	403032.00	424409.00	384521.00	376154.00	347413.00	368374.00	382458.00	359956.00	346643.00	326641.00	403644.00	365353.00	348163.00
C13 H15 N O4 Esi- 3.6859996	1.00	114607.00	1.00	17930.00	1.00	22632.00	1.00	45595.00	1.00	86042.00	1.00	82081.00	1.00	82022.00	14677.00	26975.00	34694.00	48700.00	1.00	44080.00	1.00	61567.00	17041.00	170932.00	45194.00
Sulbactam	24496.00	274867.00	24366.00	98532.00	117899.00	42903.00	80426.00	63944.00	88104.00	134294.00	186818.00	146917.00	31028.00	166766.00	45346.00	58287.00	143024.00	112967.00	185962.00	92384.00	87588.00	117094.00	184201.00	257172.00	86834.00
C4 H4 N2 O5 Esi- 1.2520001	134809.00	361788.00	121478.00	386724.00	219824.00	145849.00	168726.00	197583.00	188675.00	192568.00	211600.00	229275.00	134987.00	218223.00	171469.00	150218.00	247014.00	156833.00	149204.00	131280.00	230957.00	171769.00	344055.00	215512.00	155734.00
Hydrocortisone succinate	29860.00	137934.00	41433.00	153857.00	90914.00	26764.00	54053.00	44335.00	60872.00	77874.00	43512.00	89758.00	14301.00	35963.00	16810.00	31551.00	42449.00	15443.00	1.00	28982.00	24382.00	59113.00	106147.00	73841.00	46553.00
2-methyl Benzamideoxime	1.00	108356.00	1.00	150474.00	14602.00	1.00	1.00	33811.00	1.00	41711.00	17716.00	46597.00	1.00	1.00	1.00	1.00	16784.00	26799.00	1.00	1.00	1.00	36403.00	57011.00	95993.00	17912.00
Zalcitabine	1.00	182256.00	1.00	35651.00	16904.00	1.00	11937.00	1.00	13889.00	16955.00	15252.00	12989.00	1.00	14316.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	18385.00	16856.00	1.00
2,2'3,4',6,6'-Hexachloro-4-biphenylol	1.00	180702.00	1.00	21488.00	10111.00	1.00	1.00	17611.00	1.00	29106.00	1.00	15221.00	1.00	1.00	1.00	1.00	17018.00	21942.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
3-Methyloxindole	58847.00	189938.00	28138.00	180224.00	59801.00	27908.00	47416.00	39875.00	59477.00	57292.00	54970.00	62417.00	18348.00	62843.00	34687.00	40489.00	54190.00	40469.00	16395.00	38232.00	51729.00	52115.00	95658.00	107319.00	37256.00
Methylimidazole acetaldehyde	39149.00	184761.00	49861.00	133901.00	81474.00	39438.00	50431.00	61650.00	70202.00	78829.00	53212.00	85373.00	29501.00	84003.00	38627.00	32792.00	86332.00	58673.00	21666.00	50545.00	57194.00	72798.00	118696.00	153386.00	50600.00
C9 H14 O12	1.00	447445.00	1.00	82172.00	1.00	1.00	1.00	1.00	1.00	39908.00	1.00	21823.00	1.00	180554.00	1.00	1.00	127956.00	27318.00	1.00	1.00	1.00	1.00	28091.00	53940.00	1.00
3,4-Dihydroxybenzaldehyde Esi- 0.86499983	71911.00	169085.00	105131.00	174885.00	179173.00	62428.00	119092.00	84652.00	135092.00	106077.00	100645.00	73571.00	19438.00	88163.00	83001.00	64882.00	121587.00	78045.00	51354.00	64670.00	95277.00	74679.00	180142.00	117239.00	69544.00
C11 H2 O7 S3 Esi- 3.1630013	70285.00	72629.00	70450.00	95598.00	76846.00	232652.00	71744.00	248281.00	79907.00	268097.00	81036.00	323014.00	111015.00	130837.00	128988.00	376684.00	358006.00	385872.00	297164.00	368843.00	328021.00	430642.00	134646.00	448521.00	445173.00
C25 H8 N2 O6	1.00	20205.00	23754.00	20040.00	22729.00	19124.00	20987.00	1.00	26161.00	21056.00	27924.00	24548.00	24701.00	23917.00	20854.00	25907.00	28048.00	18484.00	27403.00	17668.00	25067.00	26081.00	22201.00	21263.00	21269.00
C8 H N2 O4 S4	40346.00	137416.00	18894.00	135029.00	68083.00	33434.00	54487.00	60817.00	67620.00	76205.00	62677.00	92448.00	48257.00	101359.00	61300.00	57115.00	115509.00	63232.00	61000.00	57505.00	109159.00	88927.00	164746.00	118403.00	76596.00
C8 H8 O6 S Esi- 1.0620002	104929.00	1023485.00	136945.00	1175557.00	333926.00	110805.00	192038.00	180124.00	274574.00	214711.00	345035.00	216241.00	142772.00	158023.00	200880.00	261633.00	334188.00	126286.00	99519.00	251523.00	254251.00	104364.00	695573.00	216645.00	287606.00
Kifunensine Esi- 2.465	119681.00	147796.00	130594.00	103110.00	228874.00	1.00	90231.00	1.00	204999.00	1.00	124472.00	1.00	51906.00	33880.00	44673.00	1.00	85119.00	1.00	1.00	1.00	51661.00	1.00	1.00	36048.00	1.00
Pantoic acid Esi- 1.771	251149.00	751520.00	260804.00	701208.00	576036.00	195533.00	583536.00	271689.00	407084.00	171518.00	351688.00	169909.00	150740.00	386431.00	175220.00	192671.00	303349.00	280658.00	167655.00	257364.00	318845.00	312849.00	645620.00	566370.00	252072.00
2-(beta-D-Glucosyl)-sn-glycerol Esi- 3.940001	16780.00	150474.00	23839.00	59405.00	41125.00	20431.00	30417.00	41832.00	52782.00	106020.00	30115.00	73433.00	14406.00	107772.00	22717.00	43336.00	70411.00	57060.00	27265.00	51092.00	44396.00	71018.00	86773.00	129974.00	79440.00
C7 H14 O2 S3	24197.00	24442.00	24246.00	23594.00	37628.00	18089.00	16544.00	14503.00	25736.00	20744.00	27319.00	26465.00	20824.00	22515.00	17789.00	22901.00	22542.00	20402.00	26050.00	22290.00	13780.00	30591.00	22459.00	50163.00	33018.00
C4 H5 N4 O6 Esi- 7.7310014	1.00	1.00	1.00	1.00	1.00	47578.00	1.00	198378.00	1.00	1.00	1.00	210816.00	69837.00	39073.00	43444.00	45664.00	436634.00	63398.00	1.00	52903.00	29596.00	628492.00	246862.00	84644.00	97539.00
C8 H3 N2 O2 S2	18121.00	106850.00	12585.00	171621.00	21386.00	24149.00	28382.00	24018.00	45755.00	30613.00	15478.00	77012.00	16321.00	41341.00	19286.00	1.00	21029.00	29566.00	10621.00	35457.00	31161.00	74874.00	23133.00	89577.00	29987.00
His Lys Glu	1.00	172157.00	1.00	69175.00	23122.00	1.00	1.00	1.00	18167.00	22214.00	21817.00	16768.00	1.00	24550.00	1.00	1.00	37942.00	1.00	1.00	1.00	49760.00	1.00	207399.00	40261.00	1.00
C12 H12 N3 O13 S2	1.00	151822.00	1.00	9407.00	43151.00	14242.00	26714.00	62700.00	29736.00	99616.00	1.00	53111.00	20236.00	47386.00	42781.00	40934.00	85761.00	47904.00	12299.00	60856.00	30536.00	99591.00	45270.00	142242.00	37350.00
Gabaculine Esi- 6.8529983	1.00	172960.00	1.00	51757.00	47680.00	1.00	35157.00	1.00	40802.00	10958.00	27786.00	1.00	1.00	1.00	10983.00	1.00	21832.00	1.00	1.00	1.00	36146.00	1.00	92783.00	10999.00	1.00
4,7-dioxo-octanoic acid Esi- 1.4090003	275527.00	964842.00	268254.00	376281.00	432380.00	231085.00	338177.00	250027.00	440031.00	353907.00	534241.00	331984.00	279909.00	373036.00	267978.00	238000.00	439929.00	370710.00	224904.00	332832.00	367897.00	454952.00	470408.00	626680.00	285138.00
C6 H4 O4 S	85790.00	176256.00	141991.00	1210599.00	174579.00	64384.00	469107.00	151086.00	114598.00	73788.00	60634.00	265817.00	89104.00	287226.00	75320.00	77672.00	124463.00	87097.00	46878.00	176070.00	171119.00	251393.00	597610.00	420432.00	184256.00
3-Hydroxybenzaldehyde Esi- 1.0270003	34756.00	159858.00	64276.00	320752.00	111788.00	94071.00	54319.00	62609.00	33401.00	58407.00	54155.00	125500.00	158324.00	1.00	28334.00	24155.00	38632.00	61414.00	163328.00	42807.00	88529.00	57158.00	146465.00	124591.00	45154.00
Hellebrigenin 3-acetate	136368.00	48398.00	119500.00	103236.00	79023.00	90369.00	109228.00	105419.00	93370.00	85783.00	81286.00	76913.00	86788.00	100890.00	77618.00	79082.00	94719.00	85533.00	72329.00	91192.00	82524.00	91633.00	63083.00	74564.00	85863.00
C3 H3 N4 O3	109668.00	33327.00	21942.00	76598.00	114278.00	124207.00	108000.00	137916.00	97094.00	181639.00	59290.00	139726.00	143741.00	145990.00	126648.00	146546.00	144025.00	166545.00	46610.00	143415.00	137596.00	143170.00	103663.00	122777.00	153362.00
C9 H8 O6 S	185322.00	549611.00	157868.00	416327.00	186911.00	157752.00	137788.00	216305.00	213915.00	291393.00	299871.00	297657.00	203429.00	284788.00	138298.00	162203.00	142231.00	195035.00	74120.00	171026.00	127183.00	233804.00	305638.00	389116.00	188802.00
delta-Guanidinovaleric acid	37470.00	125140.00	36434.00	174059.00	49778.00	76787.00	14427.00	111512.00	18984.00	64471.00	1.00	46485.00	27496.00	33039.00	21764.00	34715.00	38396.00	46446.00	1.00	24093.00	143734.00	25166.00	61566.00	40693.00	10793.00
C12 H6 O17 Esi- 2.125	50294.00	1.00	51415.00	1.00	36580.00	1.00	88214.00	1.00	131500.00	1.00	172366.00	1.00	49113.00	59187.00	16235.00	1.00	1.00	1.00	26058.00	1.00	1.00	1.00	1.00	1.00	1.00
3,5-Dinitroguaiacol Esi- 6.0019994	86415.00	1.00	89181.00	135224.00	105792.00	105055.00	98671.00	141109.00	124961.00	148150.00	172170.00	168841.00	76342.00	155292.00	77351.00	94631.00	104354.00	120815.00	52562.00	120317.00	104452.00	145977.00	134092.00	148187.00	118848.00
Dibenzthion	36180.00	169664.00	38325.00	77344.00	82453.00	16797.00	57384.00	23173.00	68188.00	28013.00	66058.00	31463.00	25954.00	35543.00	26494.00	1.00	39041.00	20864.00	1.00	1.00	28854.00	26031.00	68037.00	45678.00	17739.00
C11 H20 N2 O4	18612.00	711377.00	32860.00	583254.00	56756.00	40386.00	35939.00	72004.00	61077.00	93256.00	161821.00	87133.00	27980.00	102130.00	38997.00	31983.00	49003.00	63645.00	25254.00	47742.00	62640.00	100686.00	188144.00	180555.00	44535.00
C15 H8 O3	1.00	232793.00	1.00	67961.00	13845.00	1.00	1.00	12528.00	14083.00	18501.00	16661.00	14975.00	1.00	16943.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	13295.00	68883.00	27449.00	1.00
cis-4-Carboxymethylenebut-2-en-4-olide	113333.00	1.00	103207.00	50585.00	90680.00	62686.00	65320.00	94503.00	64431.00	109482.00	29705.00	37092.00	158492.00	27322.00	100716.00	142414.00	89563.00	55921.00	20550.00	105455.00	82599.00	104745.00	1.00	1.00	49551.00
Burseran Esi- 1.073	422882.00	1775401.00	458460.00	2384875.00	878916.00	377575.00	582717.00	557038.00	600644.00	638502.00	734325.00	671583.00	286512.00	641643.00	307294.00	355641.00	462556.00	569993.00	161083.00	493488.00	333018.00	724719.00	992622.00	1183834.00	519234.00
C5 H O6 S Esi- 2.0400007	88246.00	1.00	34133.00	1.00	1.00	75617.00	35542.00	77623.00	59498.00	1.00	1.00	73599.00	89386.00	67748.00	66955.00	76148.00	82407.00	68778.00	72466.00	129074.00	69854.00	71140.00	69756.00	1.00	70616.00
C8 H10 O5 S	12557.00	166458.00	13020.00	285261.00	70760.00	79003.00	22496.00	98743.00	36704.00	105177.00	42606.00	113860.00	50408.00	74928.00	53815.00	53305.00	60107.00	65259.00	28634.00	59143.00	57231.00	76780.00	78382.00	87901.00	69097.00
Thr Thr Trp	45443.00	132612.00	52615.00	43848.00	36020.00	29763.00	79015.00	47626.00	103242.00	84040.00	34136.00	76481.00	58796.00	91128.00	50896.00	32504.00	103019.00	49915.00	21425.00	43746.00	23260.00	54949.00	60931.00	149078.00	47881.00
3-Hydroxybenzaldehyde Esi- 1.0249997	41704.00	205651.00	64172.00	353778.00	85204.00	95192.00	47184.00	90128.00	63574.00	60436.00	78145.00	95868.00	158053.00	78433.00	20328.00	83023.00	64052.00	68204.00	83937.00	1.00	26763.00	67001.00	121347.00	197663.00	24923.00
C7 H14 O2 S3 Esi- 1.0720003	19386.00	27017.00	20092.00	12417.00	28830.00	17093.00	17349.00	14096.00	19330.00	17139.00	23934.00	21446.00	19121.00	36905.00	16177.00	21911.00	19613.00	18803.00	23423.00	21278.00	16162.00	32406.00	20179.00	75717.00	30294.00
C8 H7 N7 O2	43262.00	167264.00	48339.00	183962.00	90006.00	29663.00	62209.00	36454.00	69277.00	68651.00	75391.00	40745.00	33627.00	41438.00	36868.00	32794.00	27290.00	61515.00	20645.00	50073.00	37894.00	69567.00	100803.00	61116.00	49145.00
C12 H20 N2 O4	14338.00	189788.00	11338.00	148245.00	19614.00	1.00	30257.00	11932.00	35402.00	13610.00	66814.00	14893.00	10032.00	14922.00	13761.00	1.00	12218.00	14894.00	1.00	1.00	13280.00	17873.00	59825.00	35323.00	1.00
Theogallin	17290.00	171043.00	22873.00	80534.00	56232.00	1.00	28493.00	1.00	24806.00	22893.00	18723.00	26226.00	1.00	34872.00	1.00	1.00	36653.00	1.00	19087.00	1.00	28256.00	22644.00	138781.00	54754.00	20037.00
3,4-Dihydroxyphenylglycol O-sulfate	28594.00	158576.00	79637.00	149388.00	57934.00	22999.00	31436.00	70314.00	30770.00	57238.00	34788.00	77422.00	11500.00	81561.00	26789.00	33072.00	89980.00	51348.00	26816.00	51186.00	31288.00	88280.00	101812.00	144882.00	67349.00
Khellin	33860.00	181667.00	69915.00	102532.00	164784.00	25531.00	28073.00	60842.00	75601.00	40941.00	63783.00	16184.00	31983.00	74335.00	34932.00	35458.00	74796.00	36304.00	1.00	1.00	12325.00	59660.00	96182.00	127972.00	44872.00
C6 H5 N5 O4	14033.00	71507.00	14822.00	164680.00	26006.00	26583.00	18297.00	34842.00	18128.00	41272.00	33380.00	39027.00	28298.00	37352.00	27533.00	17149.00	23482.00	17348.00	9972.00	16284.00	19445.00	28153.00	36417.00	66871.00	24273.00
Fampridine Esi- 1.7260007	112131.00	202809.00	97390.00	183541.00	156687.00	53745.00	128539.00	81209.00	170941.00	100916.00	196907.00	107163.00	111845.00	114919.00	112420.00	58964.00	152534.00	42328.00	61192.00	65823.00	100460.00	66399.00	180707.00	181383.00	75439.00
C15 N O6	23707.00	100760.00	22665.00	145200.00	29983.00	28745.00	15544.00	63835.00	23182.00	84821.00	23478.00	105652.00	12304.00	110333.00	21455.00	51552.00	63136.00	44725.00	19170.00	50986.00	36849.00	87528.00	137237.00	154789.00	67663.00
C6 H3 N O4	23606.00	241311.00	23511.00	178367.00	61814.00	30660.00	45835.00	48925.00	43686.00	65462.00	55275.00	62103.00	16602.00	66174.00	25129.00	28995.00	44507.00	47279.00	1.00	34658.00	30782.00	55199.00	58976.00	108749.00	38471.00
2-(Acetamidomethylene)succinate	29744.00	180629.00	29568.00	126191.00	67766.00	28264.00	60376.00	43936.00	65839.00	59813.00	53185.00	71543.00	24309.00	78065.00	33976.00	29782.00	75609.00	47112.00	21032.00	35339.00	40917.00	58717.00	105356.00	109857.00	49659.00
7-Deoxyloganate	1.00	240406.00	1.00	78532.00	1.00	1.00	1.00	61427.00	1.00	86141.00	1.00	64800.00	1.00	101303.00	24965.00	33817.00	38580.00	32392.00	1.00	56614.00	45178.00	67881.00	177873.00	165300.00	67510.00
C25 H38 N2 O9 S	58973.00	144606.00	70989.00	174750.00	92732.00	69453.00	98095.00	61423.00	93359.00	116243.00	96268.00	104960.00	57942.00	97793.00	61780.00	48984.00	69948.00	77888.00	35321.00	64154.00	65800.00	60894.00	85617.00	120532.00	59475.00
(2E)-5,7-Dihydroxy-3,6-dimethoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid	11061.00	86996.00	1.00	121891.00	35307.00	13556.00	22343.00	40114.00	26172.00	90661.00	15436.00	69745.00	1.00	98592.00	12866.00	28536.00	49175.00	54142.00	1.00	39057.00	20671.00	67847.00	70317.00	144824.00	52738.00
Thr-Asn-OH	35359.00	147338.00	38241.00	109216.00	56575.00	32376.00	42838.00	45566.00	46563.00	47686.00	42161.00	48281.00	12802.00	40719.00	19333.00	21680.00	51432.00	26124.00	25592.00	23182.00	76020.00	26384.00	158207.00	32230.00	15228.00
Succinic anhydride	86326.00	432146.00	87407.00	121877.00	49037.00	60137.00	177510.00	97945.00	119370.00	121914.00	1.00	38059.00	140833.00	57420.00	84706.00	160826.00	100746.00	66178.00	27365.00	99911.00	94673.00	115379.00	1.00	77836.00	64488.00
Betalamic acid	1.00	116341.00	1.00	103943.00	34561.00	1.00	25646.00	38418.00	36714.00	59996.00	38093.00	78402.00	1.00	103806.00	1.00	51737.00	1.00	74916.00	1.00	63460.00	1.00	91512.00	52131.00	185147.00	64997.00
C4 H4 N4 O2 S	33688.00	134988.00	40901.00	147871.00	55830.00	25563.00	45832.00	48830.00	52721.00	52702.00	42762.00	44154.00	22077.00	46066.00	17070.00	22268.00	32214.00	28685.00	16566.00	26854.00	31991.00	39412.00	67537.00	68235.00	32372.00
C6 H7 N O5 S	59664.00	436623.00	161012.00	93310.00	338957.00	61376.00	223616.00	73292.00	147703.00	93044.00	44382.00	71764.00	61535.00	84968.00	69085.00	50680.00	122104.00	59610.00	74574.00	70926.00	115332.00	106362.00	277980.00	205546.00	54670.00
Cefovecin	12469.00	85034.00	11417.00	163969.00	33604.00	1.00	17966.00	18220.00	24887.00	25245.00	25893.00	35402.00	10402.00	26682.00	1.00	1.00	17801.00	1.00	1.00	1.00	14621.00	14070.00	67441.00	28018.00	1.00
Hydroxyacetone Esi- 1.4309999	46516.00	121725.00	38534.00	184898.00	68034.00	44148.00	52352.00	57267.00	47002.00	79265.00	36898.00	63668.00	45865.00	97480.00	39885.00	95142.00	78385.00	143271.00	28085.00	102291.00	54130.00	92384.00	112325.00	166401.00	77612.00
1-(3-Carboxypropyl)-3,7-dimethylxanthine	25396.00	130186.00	27518.00	35170.00	40003.00	23686.00	31572.00	36062.00	36630.00	100759.00	30004.00	36562.00	21095.00	58178.00	21917.00	30738.00	29119.00	33420.00	12106.00	33032.00	29263.00	37558.00	36001.00	52878.00	37586.00
3-Hydroxytetradecanedioic acid Esi- 1.5909997	22209.00	96345.00	33741.00	74749.00	28883.00	26350.00	50179.00	64978.00	98628.00	112388.00	25301.00	111815.00	46963.00	96275.00	74299.00	48810.00	106525.00	79300.00	29476.00	74086.00	26753.00	55454.00	108139.00	193800.00	92278.00
Phenylacetohydroxamic Acid Esi- 2.2229998	55277.00	554558.00	74498.00	231914.00	138496.00	73521.00	111131.00	94818.00	138592.00	106483.00	72113.00	124471.00	75633.00	134437.00	79575.00	77904.00	129378.00	81819.00	195264.00	85518.00	500810.00	100085.00	697853.00	158641.00	85739.00
Thiodiacetic acid sulfoxide	59141.00	168522.00	91449.00	190626.00	139697.00	24637.00	79620.00	40402.00	110412.00	61905.00	108632.00	58814.00	28834.00	63665.00	41522.00	29081.00	82506.00	30814.00	40105.00	31330.00	46708.00	48415.00	95261.00	72718.00	52543.00
3-hexenedioic acid Esi- 1.5260006	213919.00	1224274.00	171652.00	260233.00	426779.00	182794.00	326259.00	134860.00	385103.00	220693.00	317423.00	165350.00	52986.00	152834.00	80201.00	98894.00	143847.00	138502.00	64775.00	140637.00	141324.00	140653.00	355649.00	232532.00	110453.00
C7 H3 N O6 S	10948.00	48598.00	14051.00	147042.00	36203.00	13140.00	27640.00	22624.00	39694.00	50584.00	35783.00	32281.00	9290.00	40406.00	10045.00	13425.00	22125.00	17912.00	1.00	16071.00	16000.00	29019.00	75733.00	83799.00	18341.00
C12 H12 N4 O9 Esi- 2.4189994	1.00	201864.00	1.00	147278.00	40233.00	22987.00	1.00	40607.00	1.00	50864.00	1.00	50225.00	1.00	57845.00	1.00	23049.00	37946.00	38129.00	1.00	28311.00	21759.00	44982.00	37331.00	90454.00	33038.00
90.0142@6.0159993	1.00	78765.00	34684.00	19022.00	167168.00	1.00	165823.00	1.00	132622.00	1.00	26059.00	1.00	1.00	1.00	1.00	1.00	63358.00	1.00	16782.00	1.00	40897.00	1.00	57710.00	1.00	1.00
D-Galactose 6-sulfate	1.00	1.00	1.00	118102.00	1.00	50370.00	110830.00	1.00	137398.00	74835.00	115524.00	1.00	1.00	161439.00	1.00	1.00	85774.00	61395.00	1.00	67139.00	68810.00	1.00	1.00	161061.00	93019.00
C14 H26 O8	1.00	34004.00	1.00	104061.00	1.00	34681.00	1.00	53750.00	1.00	92868.00	1.00	125007.00	1.00	76591.00	1.00	28513.00	1.00	71956.00	1.00	43702.00	1.00	78362.00	1.00	158408.00	40793.00
methyl 4-Pyrimidine Carboxylate Esi- 2.7789996	465951.00	3973676.00	534498.00	2756156.00	1150345.00	529197.00	773637.00	796482.00	1130405.00	1061859.00	1574898.00	1034081.00	395440.00	973297.00	439343.00	506117.00	770190.00	728068.00	293515.00	687645.00	648638.00	949706.00	1480150.00	1671248.00	653999.00
Glycine	110031.00	293729.00	38020.00	125103.00	146675.00	95943.00	101458.00	281702.00	89867.00	206569.00	65631.00	119510.00	116507.00	142923.00	87990.00	112772.00	131150.00	135948.00	35377.00	111750.00	94556.00	111488.00	108335.00	171824.00	117404.00
C9 H15 N3 O5	28258.00	157726.00	34233.00	137443.00	79694.00	25833.00	54470.00	41480.00	81013.00	59514.00	80373.00	64798.00	23334.00	75888.00	25362.00	33245.00	53096.00	56028.00	20883.00	49347.00	41373.00	80866.00	123117.00	155998.00	52847.00
4-hydroxy-isovaleric acid Esi- 1.4199995	283886.00	888756.00	682428.00	1480390.00	1023990.00	408536.00	674816.00	469004.00	734888.00	646562.00	446109.00	509677.00	573818.00	423173.00	413931.00	305242.00	668734.00	426227.00	219989.00	306192.00	445530.00	356651.00	816954.00	604568.00	331707.00
Muconic dialdehyde	60398.00	159589.00	68579.00	106182.00	126906.00	27756.00	95671.00	29028.00	101180.00	29887.00	139595.00	38951.00	65464.00	41431.00	46986.00	33603.00	52108.00	37690.00	31711.00	28286.00	54545.00	34814.00	134775.00	47565.00	31219.00
C20 H25 N8 O6	1.00	78457.00	1.00	27983.00	1.00	1.00	1.00	23522.00	1.00	41420.00	1.00	52508.00	23315.00	69751.00	27818.00	24260.00	32855.00	41651.00	1.00	27434.00	22299.00	51087.00	90234.00	139388.00	39687.00
C26 H17 N6 O	44379.00	157831.00	43290.00	73000.00	60588.00	43485.00	54546.00	63198.00	66683.00	128491.00	66326.00	66495.00	44056.00	83634.00	39036.00	48133.00	55142.00	59437.00	20747.00	49479.00	48705.00	62462.00	62038.00	68409.00	57415.00
Dimexano	84947.00	136035.00	59048.00	99881.00	88516.00	60285.00	131287.00	53162.00	139032.00	48660.00	106699.00	35993.00	62231.00	38008.00	51208.00	19294.00	52138.00	29211.00	72263.00	30357.00	116796.00	33976.00	98514.00	33168.00	27117.00
alpha-(p-Methoxyphenyl)-3-pyridineacrylonitrile	25762.00	98880.00	28132.00	155807.00	47091.00	34157.00	26123.00	48059.00	34613.00	50094.00	30552.00	45262.00	25569.00	34547.00	27690.00	21015.00	38338.00	36433.00	11094.00	24680.00	27418.00	33297.00	46780.00	52837.00	25046.00
C17 H10 N O	31664.00	507545.00	47075.00	116011.00	85554.00	39316.00	37325.00	73303.00	121836.00	80576.00	67587.00	37529.00	23477.00	95958.00	15845.00	39278.00	39115.00	48788.00	1.00	37279.00	31766.00	47075.00	250437.00	251084.00	53062.00
cis-2-Carboxycyclohexyl-acetic acid	168821.00	587265.00	131032.00	574221.00	243662.00	157711.00	209101.00	165414.00	313799.00	263681.00	266650.00	208047.00	214920.00	302992.00	168938.00	156536.00	220829.00	248954.00	149229.00	222178.00	162405.00	309458.00	496760.00	548527.00	224834.00
Allamandin	1.00	261037.00	1.00	120322.00	1.00	1.00	31482.00	65485.00	104213.00	49536.00	1.00	93881.00	1.00	36060.00	1.00	39697.00	31443.00	52181.00	1.00	1.00	31770.00	22308.00	66453.00	108843.00	19464.00
Vanillin Esi- 1.1310004	1.00	114909.00	1.00	1289157.00	1.00	30655.00	1.00	42711.00	52680.00	87541.00	44959.00	66701.00	620553.00	773437.00	38781.00	302275.00	24926.00	433570.00	578967.00	303796.00	44411.00	528974.00	44699.00	1281473.00	444900.00
C5 H4 O7 S	13220.00	231663.00	25361.00	71016.00	112787.00	18141.00	65242.00	29627.00	62921.00	49429.00	50803.00	40269.00	68351.00	50199.00	25642.00	18251.00	18964.00	28186.00	12113.00	27226.00	36782.00	28731.00	134284.00	59618.00	18234.00
Hypoxylone	25317.00	494551.00	1.00	535382.00	66592.00	47368.00	117979.00	41498.00	173796.00	109991.00	212486.00	182096.00	1.00	193759.00	21971.00	43582.00	23119.00	110357.00	35991.00	102805.00	83449.00	169700.00	310948.00	367189.00	113191.00
Cys Asn His	41086.00	153612.00	44689.00	17584.00	61497.00	43573.00	57899.00	65184.00	67625.00	162635.00	59908.00	70186.00	36321.00	86969.00	39737.00	54948.00	67573.00	50569.00	26076.00	56673.00	53840.00	61353.00	22240.00	42382.00	69923.00
C9 H8 N7 Esi- 1.3050002	45148.00	48268.00	48104.00	65858.00	65957.00	75602.00	18582.00	144079.00	88047.00	244006.00	34364.00	288828.00	45442.00	311649.00	89074.00	120273.00	393092.00	179905.00	37002.00	189647.00	58377.00	244510.00	78531.00	521269.00	187022.00
C13 H18 O4	1.00	166608.00	1.00	182540.00	24870.00	54068.00	1.00	51229.00	11671.00	89066.00	1.00	92875.00	1.00	112715.00	28495.00	53852.00	39421.00	69689.00	28222.00	64868.00	56095.00	95520.00	152133.00	170391.00	87979.00
C23 H31 N4 O11	1.00	26410.00	1.00	43783.00	1.00	1.00	1.00	1.00	1.00	31151.00	1.00	51538.00	1.00	65739.00	1.00	1.00	1.00	1.00	1.00	13342.00	1.00	39330.00	119821.00	161654.00	20311.00
C9 H6 N3 O6 S Esi- 1.104	46377.00	121046.00	48046.00	115008.00	82117.00	36365.00	64539.00	55563.00	80622.00	44351.00	104618.00	73219.00	46440.00	89785.00	45115.00	42447.00	81866.00	52775.00	24810.00	48407.00	41524.00	67799.00	64167.00	61868.00	51452.00
C13 H3 O2	9793.00	145300.00	28468.00	142680.00	49787.00	38811.00	1.00	54781.00	9281.00	65863.00	29915.00	69517.00	27803.00	65633.00	34928.00	32033.00	65606.00	43959.00	29369.00	37051.00	52634.00	53123.00	73365.00	76213.00	39699.00
N-Acetylgalactosamine 4-sulfate Esi- 2.3930001	86353.00	1.00	96163.00	1.00	221095.00	133041.00	175017.00	96623.00	236392.00	129989.00	187021.00	101831.00	77735.00	161169.00	116919.00	65148.00	93441.00	71570.00	41448.00	73909.00	94309.00	102958.00	137846.00	155456.00	88695.00
Quinol glucuronide	1.00	166510.00	1.00	88931.00	25775.00	1.00	1.00	18571.00	1.00	30215.00	1.00	41490.00	1.00	54601.00	1.00	27773.00	21816.00	24369.00	1.00	18986.00	41785.00	34570.00	87365.00	61924.00	29483.00
C12 H13 N11 O4	1.00	633286.00	18761.00	105236.00	35380.00	1.00	1.00	22129.00	1.00	19787.00	1.00	42010.00	1.00	65426.00	1.00	13665.00	25219.00	16529.00	1.00	1.00	1.00	40525.00	20262.00	24446.00	27663.00
Cortolone-3-glucuronide Esi- 5.419001	19614.00	139018.00	22032.00	164007.00	49572.00	21869.00	28433.00	35937.00	31158.00	41193.00	24156.00	32372.00	13402.00	30769.00	18266.00	25392.00	28347.00	48693.00	1.00	30823.00	18863.00	47760.00	52335.00	74232.00	27515.00
Carbidopa	1.00	159518.00	23720.00	68713.00	42257.00	1.00	27042.00	26030.00	38998.00	44173.00	28539.00	35506.00	1.00	39891.00	1.00	1.00	45721.00	24362.00	1.00	21761.00	26889.00	33298.00	58903.00	70836.00	24094.00
8-Epiiridotrial glucoside	1.00	81779.00	1.00	109491.00	1.00	1.00	1.00	17682.00	1.00	28930.00	1.00	23337.00	1.00	39986.00	11187.00	1.00	17601.00	17788.00	1.00	1.00	57302.00	17017.00	126011.00	59059.00	1.00
2-Naphthylamine	40033.00	151680.00	38446.00	120087.00	88658.00	14419.00	51971.00	21989.00	70652.00	23616.00	73768.00	28056.00	20299.00	24965.00	23024.00	1.00	36657.00	13640.00	1.00	1.00	23632.00	16665.00	86777.00	32383.00	1.00
2,4,6/3,5-Pentahydroxycyclohexanone Esi- 1.2490002	18742.00	317728.00	64209.00	210424.00	165114.00	24058.00	138180.00	60945.00	146764.00	94247.00	164432.00	109525.00	1.00	105049.00	35209.00	44411.00	78900.00	72119.00	40576.00	75939.00	57564.00	100674.00	187782.00	176774.00	73366.00
C7 H N2 O5 S	16402.00	89882.00	12385.00	151309.00	20629.00	21881.00	23869.00	24803.00	42662.00	26545.00	15898.00	70075.00	14877.00	35204.00	18353.00	1.00	17571.00	26127.00	10284.00	30902.00	27268.00	63802.00	19826.00	76902.00	26076.00
Indoleacrylic acid	11531.00	135149.00	12558.00	151433.00	25864.00	35221.00	14601.00	52653.00	12669.00	69193.00	1.00	59601.00	30798.00	79345.00	26669.00	44527.00	33043.00	75923.00	11602.00	55468.00	40416.00	65104.00	87361.00	112465.00	62974.00
3b,16b-Dihydroxyandrostenone sulfate Esi- 1.0580001 :7	212238.00	820139.00	144552.00	1363778.00	348127.00	203432.00	211967.00	289803.00	225678.00	319358.00	307656.00	279443.00	148559.00	348206.00	175024.00	223107.00	227695.00	310725.00	78703.00	255042.00	143733.00	375628.00	417819.00	600491.00	287297.00
Lys-Trp-OH	1.00	126363.00	1.00	38242.00	1.00	1.00	1.00	19585.00	1.00	35089.00	1.00	34852.00	1.00	41755.00	1.00	1.00	1.00	24368.00	1.00	22943.00	42428.00	32762.00	141981.00	79737.00	22568.00
C3 H3 N5 O2	1.00	251285.00	1.00	64769.00	14777.00	1.00	1.00	1.00	12861.00	13784.00	16723.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	29197.00	1.00	1.00
Met Cys Asp	59722.00	166529.00	62418.00	108712.00	146691.00	25071.00	85595.00	59272.00	101683.00	71260.00	76308.00	99930.00	20032.00	104469.00	20096.00	31013.00	39230.00	32710.00	1.00	29447.00	34937.00	77603.00	120770.00	112412.00	41105.00
Piracetam	12826.00	155808.00	1.00	61719.00	15009.00	1.00	1.00	10445.00	1.00	14689.00	1.00	1.00	23397.00	1.00	25606.00	1.00	25701.00	1.00	20301.00	1.00	36128.00	1.00	64723.00	1.00	1.00
Gardenoside	15509.00	119779.00	15685.00	90899.00	57599.00	25847.00	31406.00	51912.00	54607.00	63716.00	30920.00	73984.00	16372.00	82078.00	25044.00	27804.00	58200.00	54596.00	12508.00	42651.00	34964.00	64122.00	104656.00	139068.00	51065.00
(1S)-bornane-2,5-dione	14674.00	78908.00	13237.00	153803.00	22997.00	31305.00	1.00	32537.00	1.00	43389.00	1.00	48491.00	24420.00	40999.00	23802.00	1.00	28005.00	23815.00	1.00	17824.00	21780.00	29812.00	66756.00	52889.00	18964.00
6-Methylthioguanine Esi- 3.2030003	50216.00	226159.00	42558.00	173185.00	80973.00	1.00	49988.00	16794.00	53420.00	21591.00	57271.00	25228.00	39738.00	30393.00	35758.00	1.00	37227.00	1.00	1.00	1.00	24206.00	1.00	71744.00	34280.00	1.00
C15 H4 N O	50479.00	181885.00	60441.00	106052.00	98739.00	20613.00	68343.00	47522.00	68463.00	29748.00	59692.00	43247.00	31837.00	32505.00	35252.00	16177.00	48073.00	22606.00	23387.00	18856.00	43610.00	24582.00	148405.00	30382.00	18453.00
Norepinephrine sulfate	23672.00	168908.00	31898.00	109373.00	68546.00	44910.00	53134.00	44417.00	41499.00	62389.00	48084.00	62469.00	1.00	71847.00	32865.00	41174.00	58002.00	58331.00	1.00	40913.00	44407.00	57200.00	97090.00	118031.00	49463.00
C4 H2 N4 O3 S3	388961.00	122708.00	97456.00	111850.00	121673.00	494252.00	159183.00	80955.00	123020.00	109720.00	157133.00	72322.00	155208.00	87626.00	93430.00	126164.00	85031.00	112739.00	533207.00	81898.00	162132.00	66751.00	117025.00	65668.00	109288.00
C12 H14 N7 O4	1.00	135113.00	1.00	23834.00	17591.00	1.00	14166.00	1.00	20254.00	1.00	23990.00	1.00	1.00	1.00	1.00	1.00	9640.00	1.00	1.00	1.00	1.00	1.00	15705.00	1.00	1.00
Hydantoin-5-propionic acid	1.00	159239.00	1.00	33991.00	44013.00	1.00	21487.00	14706.00	28032.00	41652.00	1.00	20793.00	1.00	26965.00	13085.00	1.00	25352.00	14362.00	1.00	10719.00	17474.00	17050.00	43067.00	32696.00	13288.00
(S)-2-Hydroxyglutarate Esi- 1.294	63332.00	990938.00	120437.00	560690.00	235700.00	1.00	388411.00	12496.00	580532.00	196699.00	425844.00	327533.00	1.00	381248.00	25517.00	1.00	31204.00	67083.00	242466.00	186805.00	371908.00	293647.00	672504.00	632517.00	243060.00
2-Aminoadenosine	134564.00	63706.00	171916.00	48916.00	130044.00	161586.00	122536.00	29747.00	153944.00	1.00	139960.00	27468.00	112912.00	84543.00	122497.00	52229.00	63367.00	1.00	103314.00	71452.00	80409.00	48417.00	34905.00	57605.00	41613.00
C9 H5 N4 O3	190897.00	503182.00	166712.00	542134.00	372053.00	242424.00	408874.00	262442.00	324346.00	380759.00	369593.00	448044.00	179107.00	421433.00	164522.00	277352.00	223053.00	204787.00	178262.00	198649.00	225100.00	298111.00	428299.00	490851.00	301518.00
Aspidinol	24240.00	150136.00	33912.00	350280.00	46367.00	35967.00	39191.00	37130.00	91166.00	114128.00	54251.00	52617.00	148386.00	61556.00	29768.00	70314.00	49677.00	75725.00	16538.00	32619.00	87506.00	47297.00	87590.00	92566.00	31019.00
C12 H8 N4 O4 S	16807.00	139967.00	20494.00	130681.00	50209.00	23364.00	34962.00	26301.00	43680.00	43127.00	52928.00	37168.00	16653.00	47672.00	19395.00	18611.00	29978.00	31139.00	1.00	23983.00	22883.00	30283.00	67814.00	70929.00	24784.00
C3 H3 N3 O Esi- 1.4350002	94258.00	224044.00	83038.00	197651.00	157882.00	111759.00	139626.00	144672.00	111691.00	154454.00	113740.00	139734.00	72307.00	144915.00	109858.00	115911.00	143008.00	145425.00	49069.00	109043.00	113611.00	136414.00	120506.00	133713.00	111772.00
3,3-Dimethylglutaric acid	24979.00	28525.00	29482.00	1.00	82868.00	72522.00	60505.00	118209.00	43824.00	104387.00	57564.00	87623.00	21956.00	51862.00	24623.00	89583.00	25904.00	98451.00	62936.00	73514.00	186985.00	124099.00	168185.00	95927.00	100014.00
C22 H20 N7 S	102136.00	63925.00	102783.00	1.00	105363.00	89811.00	126158.00	17820.00	149650.00	15943.00	96475.00	20299.00	91358.00	126427.00	103865.00	35211.00	67238.00	1.00	1.00	61333.00	62229.00	23848.00	32537.00	33704.00	58918.00
C25 H18 N2 O4 S	15815.00	89297.00	19032.00	89325.00	50209.00	1.00	15791.00	30227.00	15200.00	40305.00	14808.00	55560.00	1.00	62073.00	1.00	21806.00	53059.00	20685.00	17919.00	27847.00	34653.00	50989.00	128071.00	107642.00	41162.00
cis,trans-hepta-2,4,6-trienoic acid	106902.00	74331.00	59843.00	165070.00	102342.00	71384.00	107885.00	74105.00	205803.00	136874.00	44448.00	148977.00	84378.00	141890.00	91637.00	89785.00	149571.00	113027.00	29941.00	95580.00	116033.00	145658.00	111672.00	391422.00	57311.00
8-Hydroxyalanylclavam	21016.00	81577.00	13896.00	154649.00	27197.00	18429.00	20164.00	25620.00	14074.00	44208.00	11753.00	33199.00	16675.00	95155.00	17903.00	98307.00	36362.00	147293.00	1.00	94038.00	23132.00	95213.00	68164.00	165537.00	61791.00
Glaucarubin	1.00	150046.00	1.00	157574.00	1.00	1.00	1.00	1.00	25562.00	28463.00	21324.00	35267.00	1.00	42519.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	110615.00	68825.00	1.00
5,7,2',3',4'-Pentahydroxy-3,6-dimethoxyflavone 7-glucoside	35002.00	41365.00	38552.00	132875.00	80303.00	42134.00	61712.00	26871.00	69269.00	60932.00	82150.00	41692.00	30607.00	77087.00	35166.00	27465.00	43788.00	57973.00	14734.00	39699.00	40543.00	23816.00	45343.00	55510.00	31927.00
C11 H22 O6	1.00	95363.00	1.00	56836.00	1.00	21516.00	1.00	38744.00	1.00	53229.00	1.00	72462.00	28684.00	92041.00	34189.00	42797.00	38271.00	70132.00	14203.00	58705.00	33869.00	75963.00	88409.00	141490.00	67899.00
C13 H5 N4 O9	38100.00	43638.00	41313.00	138325.00	50396.00	31989.00	47910.00	70702.00	56846.00	83887.00	88695.00	87537.00	32980.00	39659.00	24571.00	38335.00	46376.00	72200.00	19410.00	47305.00	38755.00	81791.00	67976.00	100015.00	49549.00
1-O-Sinapoyl-?-D-glucose	1.00	68893.00	1.00	1.00	12729.00	10407.00	1.00	1.00	1.00	39732.00	1.00	26293.00	1.00	46800.00	1.00	1.00	21979.00	1.00	1.00	1.00	1.00	1.00	16864.00	127439.00	1.00
C7 H16 N3 O3	22458.00	133673.00	25829.00	144632.00	46046.00	21663.00	27604.00	29991.00	41818.00	38845.00	48347.00	42742.00	25277.00	52609.00	21160.00	27100.00	31399.00	42258.00	14893.00	32781.00	27732.00	48074.00	85452.00	88784.00	43158.00
7-Methylguanine	52304.00	64014.00	51648.00	1.00	31118.00	31774.00	139048.00	23519.00	171457.00	1.00	160561.00	96956.00	32779.00	57608.00	1.00	1.00	30842.00	1.00	61734.00	40625.00	105828.00	51739.00	91567.00	50397.00	54791.00
trans-?-D-Glucosyl-2-hydroxycinnamate	1.00	1.00	1.00	38229.00	12611.00	12221.00	69091.00	40629.00	111998.00	90256.00	17526.00	114193.00	15198.00	91088.00	21671.00	47862.00	64446.00	48880.00	16660.00	152264.00	43661.00	109900.00	18759.00	98753.00	76893.00
His Lys Glu Esi- 4.9219995	1.00	188437.00	1.00	66464.00	42974.00	1.00	1.00	1.00	1.00	27536.00	1.00	33641.00	1.00	50907.00	1.00	1.00	27919.00	1.00	1.00	1.00	57866.00	27700.00	129568.00	59588.00	1.00
C10 H16 O5	91465.00	735716.00	116567.00	1335938.00	78138.00	148168.00	95302.00	335803.00	319443.00	281221.00	328783.00	356709.00	119680.00	160495.00	215709.00	104337.00	450577.00	372388.00	80149.00	121272.00	113595.00	448460.00	135958.00	526743.00	307258.00
Allysine Esi- 6.7180014	1.00	1129606.00	1.00	217640.00	35129.00	78349.00	1.00	179297.00	1.00	310749.00	1.00	247811.00	157858.00	347447.00	126536.00	156761.00	118476.00	223346.00	49881.00	175161.00	208887.00	241660.00	489672.00	455408.00	225822.00
Tussilagine Esi- 2.8659997	1.00	104120.00	20572.00	137537.00	25309.00	12719.00	1.00	37567.00	29358.00	37400.00	38177.00	36207.00	1.00	33233.00	17394.00	15371.00	16771.00	37353.00	1.00	22685.00	1.00	59889.00	37427.00	46933.00	18387.00
C8 H5 N3 O6 S3	30401.00	140639.00	33423.00	102899.00	58607.00	26905.00	56003.00	33642.00	85160.00	41101.00	93623.00	34185.00	31411.00	46610.00	32792.00	14109.00	54560.00	12901.00	33965.00	13003.00	54151.00	19654.00	104852.00	47232.00	16639.00
Asp Asp Glu	1.00	254290.00	1.00	141841.00	31288.00	12769.00	1.00	23505.00	14684.00	32531.00	1.00	22352.00	1.00	24882.00	1.00	1.00	14708.00	21024.00	1.00	1.00	1.00	22663.00	24926.00	47767.00	13862.00
C14 H3 N O S3	50999.00	1.00	26906.00	1.00	1.00	48013.00	77238.00	61480.00	102684.00	131152.00	93776.00	37064.00	37599.00	125688.00	52720.00	44318.00	48515.00	1.00	33275.00	24915.00	38131.00	26466.00	56279.00	46103.00	57250.00
Tridesacetoxykhivorin	1.00	71495.00	1.00	74027.00	1.00	15410.00	1.00	23250.00	1.00	35215.00	1.00	48956.00	1.00	61811.00	1.00	43079.00	1.00	76064.00	1.00	52515.00	14010.00	69377.00	58296.00	150545.00	59993.00
C16 H16 O9 S	26451.00	30658.00	32300.00	14216.00	62421.00	1.00	20393.00	1.00	57797.00	1.00	125462.00	1.00	1.00	1.00	16074.00	1.00	17341.00	1.00	13044.00	1.00	41402.00	1.00	73656.00	13666.00	1.00
2,3',4,6-Tetrahydroxybenzophenone	1.00	150897.00	1.00	27969.00	16037.00	1.00	14560.00	12003.00	12238.00	58014.00	1.00	15314.00	1.00	26386.00	19051.00	1.00	32573.00	12111.00	1.00	10543.00	11212.00	15518.00	16601.00	25453.00	11307.00
C24 H36 N3 O5 S2	122066.00	117750.00	92280.00	177876.00	124135.00	132549.00	142827.00	154405.00	90253.00	160050.00	89930.00	153731.00	74153.00	167072.00	113407.00	139780.00	152099.00	160552.00	55537.00	137156.00	122517.00	155804.00	63462.00	147722.00	145035.00
5-(2'-Formylethyl)-4,6-dihydroxypicolinate	1.00	113990.00	1.00	95133.00	24066.00	62585.00	1.00	90272.00	1.00	75584.00	1.00	125747.00	38818.00	115642.00	71787.00	104560.00	83705.00	146967.00	39102.00	129953.00	88624.00	148107.00	90918.00	137594.00	139652.00
Phenyl acetate	57473.00	122699.00	484738.00	2134581.00	1100102.00	455298.00	764039.00	924310.00	826747.00	1266872.00	26373.00	1567551.00	358058.00	2060354.00	634906.00	1099792.00	1009196.00	1512568.00	383952.00	1290796.00	606113.00	1831187.00	81697.00	25901.00	1451696.00
Hesperetin 5-O-glucoside	1.00	133161.00	1.00	113505.00	11873.00	1.00	1.00	1.00	14205.00	1.00	18335.00	15510.00	1.00	19562.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	46856.00	48456.00	1.00
Dyspropterin	24744.00	190032.00	32931.00	87791.00	42855.00	20557.00	45039.00	28112.00	70536.00	32426.00	71422.00	39246.00	17733.00	36082.00	21614.00	18564.00	31206.00	24783.00	23506.00	29281.00	34416.00	39801.00	94794.00	59368.00	30218.00
C16 H5 N2	1.00	1.00	59873.00	1.00	49586.00	44167.00	1.00	82224.00	1.00	33843.00	1.00	36184.00	1.00	89440.00	1.00	84613.00	1.00	139016.00	1.00	127729.00	1.00	133184.00	1.00	69547.00	120736.00
Cys Asn Tyr	1.00	337238.00	29131.00	77674.00	116810.00	38685.00	62630.00	48015.00	98598.00	49436.00	69899.00	42242.00	1.00	122583.00	23848.00	37616.00	66042.00	1.00	1.00	46254.00	40019.00	68998.00	57633.00	65964.00	59740.00
(R)-2,3-Dihydroxypropane-1-sulfonate Esi- 2.2680004	70927.00	156519.00	157017.00	1.00	153584.00	14620.00	93294.00	27208.00	98685.00	48556.00	108109.00	38632.00	32417.00	51653.00	49696.00	22260.00	90510.00	17040.00	34002.00	20679.00	36858.00	51163.00	56116.00	89764.00	69781.00
C11 H11 N8 O6	1.00	52544.00	1.00	40670.00	1.00	1.00	1.00	1.00	1.00	25775.00	1.00	30830.00	1.00	27054.00	1.00	1.00	1.00	21858.00	28975.00	26216.00	85173.00	33212.00	140058.00	44091.00	23099.00
C19 H14 N7 O14 S	66483.00	30037.00	32894.00	92180.00	65649.00	114518.00	92484.00	110368.00	43249.00	114562.00	48658.00	130309.00	32590.00	117577.00	80796.00	115927.00	111478.00	134273.00	20567.00	100563.00	87392.00	115449.00	24480.00	108673.00	123328.00
C22 H32 N9 O7	23451.00	113052.00	21539.00	164430.00	45122.00	23822.00	29043.00	34415.00	31309.00	36172.00	43936.00	37473.00	19903.00	41050.00	19502.00	24547.00	23834.00	28978.00	1.00	22536.00	21304.00	35407.00	64144.00	65524.00	28645.00
C9 H15 N3 O5 Esi- 4.826002	23889.00	136601.00	29744.00	125970.00	78837.00	22652.00	44749.00	35020.00	69707.00	54706.00	60360.00	52481.00	16875.00	59661.00	23070.00	27156.00	45970.00	49611.00	15964.00	37321.00	35373.00	65522.00	95914.00	138041.00	38179.00
Fomepizole	36982.00	141846.00	31195.00	57647.00	71578.00	30601.00	53601.00	49777.00	47809.00	86332.00	15280.00	84591.00	32176.00	101575.00	37850.00	44400.00	72505.00	61007.00	17634.00	55844.00	32302.00	73570.00	65975.00	148259.00	63442.00
His Arg Cys	21202.00	60949.00	25000.00	158725.00	44190.00	24202.00	19570.00	35867.00	18505.00	36814.00	30121.00	24540.00	16926.00	53433.00	22429.00	36120.00	27660.00	45178.00	1.00	33932.00	15780.00	53862.00	32964.00	51499.00	51450.00
C12 H5 O7 S2	118191.00	91561.00	85365.00	91152.00	106955.00	117040.00	101491.00	112974.00	71231.00	103897.00	68157.00	104075.00	72159.00	106572.00	98007.00	105260.00	116073.00	111277.00	54180.00	94563.00	91302.00	97950.00	46948.00	89058.00	98191.00
1'-Acetoxychavicol acetate	1.00	116765.00	1.00	81739.00	44685.00	1.00	29500.00	20307.00	32652.00	57799.00	14317.00	65194.00	1.00	60005.00	1.00	40580.00	46965.00	48866.00	1.00	33538.00	1.00	63733.00	36611.00	110057.00	54219.00
p-cresol Esi- 0.764	1.00	118467.00	1.00	142258.00	1.00	41165.00	1.00	59145.00	11962.00	65712.00	35798.00	62007.00	26727.00	49430.00	26847.00	27699.00	31249.00	39602.00	14101.00	31145.00	22523.00	42789.00	46407.00	68536.00	38761.00
C13 H14 N6 O7	1.00	85548.00	1.00	139931.00	1.00	22101.00	1.00	26037.00	1.00	24669.00	33390.00	1.00	17287.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	28103.00	1.00	1.00
3-propylmalic acid	40481.00	166501.00	42472.00	133494.00	49220.00	1.00	22890.00	62742.00	58021.00	70721.00	57843.00	69717.00	1.00	74604.00	43031.00	1.00	66804.00	64152.00	1.00	55572.00	89245.00	73862.00	173974.00	118089.00	28633.00
Succinylacetone Esi- 1.3349994	80284.00	338203.00	54563.00	221793.00	157194.00	63463.00	139691.00	42227.00	186054.00	114918.00	115165.00	85286.00	14489.00	182504.00	72700.00	75868.00	100035.00	95340.00	52415.00	78713.00	118761.00	39188.00	233563.00	290604.00	120482.00
3-Carboxy-4-methyl-2-oxopentanoate	1.00	133770.00	17323.00	8850.00	32836.00	1.00	22851.00	24805.00	46173.00	32243.00	94526.00	38005.00	18539.00	35866.00	15094.00	22055.00	23867.00	28400.00	1.00	29053.00	63756.00	37451.00	142178.00	76553.00	32145.00
C7 H2 N3 O6 S	1.00	34009.00	11999.00	71082.00	28125.00	20400.00	15449.00	45360.00	26841.00	67127.00	25898.00	85267.00	1.00	106083.00	1.00	56550.00	1.00	83737.00	1.00	71503.00	1.00	95046.00	11606.00	140231.00	76360.00
C12 H17 N3 O10 S Esi- 1.2490002	41598.00	229493.00	1.00	312320.00	80241.00	82021.00	161965.00	62660.00	233816.00	158941.00	298392.00	249453.00	1.00	216821.00	35220.00	60288.00	42284.00	154744.00	61360.00	156275.00	137900.00	217438.00	299091.00	274300.00	155999.00
C9 H7 N4 O5 S	1.00	131827.00	1.00	41232.00	16223.00	10762.00	15706.00	17107.00	18595.00	24368.00	23275.00	19140.00	1.00	22954.00	1.00	1.00	1.00	14453.00	1.00	11923.00	1.00	18238.00	21302.00	31811.00	14781.00
Ritodrine glucuronide 2 Esi- 5.2760005	26604.00	115157.00	27751.00	121110.00	21911.00	29196.00	14088.00	20036.00	15682.00	18871.00	20044.00	19907.00	1.00	18368.00	1.00	14948.00	13609.00	23470.00	1.00	18051.00	17800.00	25856.00	67032.00	16398.00	1.00
Todralazine	1.00	63759.00	1.00	1.00	1.00	1.00	1.00	80124.00	46675.00	151215.00	1.00	175719.00	1.00	207451.00	1.00	87545.00	122744.00	99122.00	1.00	115873.00	38614.00	139635.00	88283.00	274323.00	122362.00
Pseudaminic acid	13918.00	183614.00	1.00	100850.00	22661.00	1.00	1.00	22971.00	1.00	31713.00	1.00	37536.00	14198.00	48184.00	14746.00	22843.00	18884.00	24274.00	14999.00	24549.00	54268.00	38370.00	247749.00	79706.00	28451.00
C17 H13 N11 O2	1.00	305071.00	1.00	97590.00	20816.00	1.00	1.00	1.00	20568.00	36104.00	20830.00	19138.00	1.00	30916.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	48799.00	42904.00	1.00
Testosterone glucuronide	19293.00	146768.00	22947.00	173370.00	55931.00	24834.00	29980.00	33242.00	30953.00	41261.00	45501.00	40634.00	1.00	49055.00	1.00	29080.00	24637.00	44580.00	1.00	38944.00	1.00	55658.00	60045.00	99102.00	39431.00
7-hydroxy-5-heptynoic acid	198350.00	391500.00	228727.00	182052.00	114111.00	142561.00	108293.00	143317.00	447004.00	139156.00	68534.00	30895.00	227935.00	267031.00	262341.00	24995.00	344694.00	174729.00	97753.00	146439.00	153048.00	403743.00	102263.00	76988.00	40231.00
Glu Trp Ile	1.00	170734.00	1.00	46115.00	1.00	1.00	1.00	1.00	1.00	21712.00	1.00	13721.00	1.00	22078.00	1.00	1.00	1.00	12428.00	1.00	1.00	15406.00	1.00	75555.00	30766.00	1.00
Luteolin 7,3'-dimethyl ether 5-glucoside Esi- 3.5350015	138733.00	1904114.00	124894.00	1574665.00	276774.00	105090.00	138826.00	143886.00	211321.00	240594.00	199689.00	211389.00	116165.00	129077.00	134073.00	54126.00	172203.00	103078.00	70219.00	38484.00	200783.00	92744.00	1152308.00	179330.00	69097.00
C19 N2 O4	105266.00	30064.00	95847.00	100916.00	117243.00	30873.00	94319.00	39219.00	86950.00	42647.00	80667.00	50919.00	82051.00	59360.00	70943.00	44855.00	54048.00	42959.00	27099.00	26637.00	38833.00	38937.00	56627.00	57618.00	39015.00
C10 H13 N6 O10	1.00	130139.00	1.00	80694.00	20804.00	13838.00	21286.00	19646.00	12860.00	23820.00	1.00	26222.00	1.00	29011.00	11097.00	1.00	32271.00	19475.00	1.00	11887.00	13393.00	18273.00	18125.00	50206.00	14464.00
C4 H2 N4 O4	28146.00	99670.00	30257.00	67994.00	52403.00	29561.00	31926.00	34486.00	47938.00	47373.00	47800.00	37083.00	23729.00	43047.00	23676.00	122235.00	35513.00	34015.00	14947.00	27639.00	35969.00	38174.00	55577.00	46627.00	28950.00
C11 H8 N9 O5	1.00	133920.00	1.00	95052.00	34607.00	10462.00	41584.00	14711.00	28190.00	15888.00	20473.00	23902.00	1.00	24892.00	1.00	1.00	12319.00	15775.00	1.00	11673.00	12142.00	17044.00	129309.00	36095.00	10706.00
Phenylalanine	22162.00	63214.00	20930.00	136646.00	50947.00	24614.00	41733.00	34050.00	41641.00	48079.00	35308.00	48114.00	23113.00	64409.00	22762.00	29934.00	47834.00	42507.00	12965.00	31342.00	27630.00	46693.00	102573.00	108897.00	39808.00
3-butyrl propionic acid	125903.00	237791.00	97254.00	373806.00	148464.00	83866.00	115540.00	112882.00	175219.00	100267.00	152128.00	118235.00	83385.00	138866.00	49088.00	131050.00	149460.00	109989.00	61105.00	83327.00	96428.00	103804.00	177842.00	227663.00	100112.00
C24 H34 N6 O8	26642.00	104683.00	26756.00	150487.00	57251.00	26769.00	35432.00	37294.00	37670.00	40851.00	50315.00	38725.00	17959.00	42567.00	20924.00	25203.00	29574.00	35412.00	1.00	27585.00	21475.00	46864.00	57803.00	78865.00	32394.00
5,7,2',5'-Tetrahydroxy-6-methoxyflavanone Esi- 2.497001	91453.00	4517143.00	115830.00	3644041.00	1128466.00	607782.00	592663.00	820642.00	784442.00	319049.00	163300.00	1194362.00	34669.00	1293778.00	348200.00	160634.00	600586.00	882741.00	33183.00	387911.00	549693.00	559745.00	1445931.00	2449237.00	525902.00
C5 H11 N O8	135126.00	74981.00	200449.00	128247.00	201621.00	45453.00	116817.00	88325.00	151864.00	108789.00	110203.00	96094.00	42092.00	98009.00	53451.00	57944.00	86120.00	84182.00	1.00	76581.00	63524.00	96945.00	106694.00	128788.00	77408.00
Chrysin 7-glucuronide Esi- 5.0869985	23027.00	68960.00	42858.00	41113.00	47289.00	1.00	20799.00	1.00	13914.00	1.00	20144.00	1.00	18250.00	1.00	22303.00	1.00	42989.00	1.00	17863.00	1.00	34277.00	1.00	117250.00	1.00	1.00
Benserazide Esi- 3.5189993	22784.00	165558.00	32258.00	126216.00	67796.00	34788.00	47590.00	63117.00	50032.00	88326.00	50084.00	73706.00	33458.00	89515.00	36203.00	40707.00	44372.00	69061.00	16131.00	62944.00	44049.00	82457.00	116206.00	127500.00	57750.00
Ribothymidine	32207.00	129721.00	25441.00	122932.00	58460.00	29001.00	36562.00	45447.00	44896.00	50394.00	55656.00	54827.00	20495.00	56127.00	25556.00	27529.00	35111.00	46575.00	18706.00	43206.00	30926.00	55918.00	79172.00	100332.00	39176.00
C20 H18 N6 O S	13947.00	140178.00	13330.00	45960.00	31717.00	11969.00	22342.00	17444.00	32003.00	27821.00	34721.00	25536.00	1.00	34794.00	1.00	1.00	20989.00	15497.00	1.00	13899.00	14440.00	20465.00	41968.00	46286.00	17423.00
Trp Ala Ala Esi- 4.560999	1.00	54297.00	1.00	46852.00	1.00	21602.00	1.00	41281.00	1.00	60568.00	1.00	59237.00	41759.00	68944.00	25558.00	27006.00	1.00	43103.00	1.00	43531.00	31765.00	59407.00	118414.00	123535.00	43227.00
p-Nitroglutethimide	34373.00	100948.00	28869.00	66283.00	88843.00	23904.00	81703.00	28413.00	99792.00	68948.00	32596.00	78112.00	11550.00	78876.00	38693.00	21667.00	82680.00	49891.00	29199.00	51894.00	45768.00	60403.00	107205.00	145818.00	40121.00
Neuraminic acid	19866.00	47341.00	19499.00	116867.00	64646.00	61408.00	44846.00	58512.00	75763.00	69778.00	39885.00	88692.00	58329.00	75491.00	65369.00	41152.00	96727.00	53857.00	30918.00	53037.00	43757.00	68264.00	38890.00	105832.00	56188.00
Picrotoxinin	1.00	233322.00	1.00	121008.00	38244.00	1.00	50683.00	48714.00	147263.00	66358.00	30890.00	76149.00	1.00	102114.00	1.00	1.00	112942.00	32436.00	1.00	61391.00	1.00	74570.00	95884.00	205728.00	55754.00
C6 H10 O7 S3	1.00	60353.00	1.00	253266.00	15685.00	29253.00	21028.00	36524.00	27939.00	63887.00	1.00	49949.00	1.00	42268.00	1.00	30206.00	40403.00	59726.00	1.00	29241.00	68806.00	47295.00	52456.00	81112.00	25088.00
C26 H22 N6 O2	90353.00	1.00	117400.00	36822.00	22449.00	46019.00	54008.00	60289.00	35600.00	28013.00	26051.00	21056.00	27889.00	25549.00	26380.00	31865.00	53536.00	39813.00	31728.00	70224.00	28581.00	66717.00	1.00	15750.00	62134.00
C14 H22 N8 O6	71009.00	65102.00	76978.00	65273.00	42217.00	81972.00	79011.00	115201.00	54839.00	108365.00	84037.00	104157.00	88549.00	81450.00	71838.00	98015.00	96079.00	103809.00	80928.00	111332.00	94946.00	97342.00	98300.00	95281.00	107561.00
Dodecanedioic acid	83925.00	88179.00	117051.00	129969.00	66974.00	109454.00	152487.00	124246.00	49835.00	186030.00	23188.00	169718.00	56249.00	162889.00	90470.00	114861.00	182007.00	132870.00	109059.00	139405.00	31461.00	57214.00	68526.00	115420.00	131776.00
C32 H5 N2 O3 S	13947.00	141433.00	12907.00	113661.00	33909.00	16171.00	34015.00	26432.00	39707.00	39254.00	59299.00	44110.00	16810.00	35994.00	10553.00	17557.00	11882.00	18431.00	13526.00	14695.00	34843.00	25014.00	106346.00	41432.00	22297.00
C13 H2 N O2	1.00	137536.00	1.00	78199.00	24290.00	1.00	17763.00	1.00	26722.00	17815.00	28017.00	18339.00	1.00	24690.00	1.00	1.00	14698.00	16438.00	1.00	1.00	15854.00	20580.00	46450.00	56611.00	1.00
C26 H39 N11 O4 S	71214.00	189769.00	83520.00	170618.00	169006.00	69283.00	104182.00	109420.00	139556.00	123212.00	125242.00	121199.00	53769.00	52928.00	67439.00	68726.00	1.00	42980.00	39337.00	1.00	29802.00	133805.00	70812.00	129845.00	34135.00
2-(3'-Methylthio)propylmalic acid	1.00	198810.00	1.00	154042.00	64954.00	1.00	41409.00	32063.00	51675.00	41729.00	24046.00	44539.00	1.00	43800.00	1.00	1.00	51818.00	33444.00	1.00	26544.00	66124.00	43288.00	140381.00	90802.00	27865.00
C15 H14 N10 O4	1.00	115512.00	1.00	171745.00	34094.00	1.00	1.00	1.00	33226.00	38625.00	29527.00	32036.00	1.00	33246.00	1.00	1.00	32402.00	1.00	1.00	1.00	1.00	25901.00	35172.00	47123.00	1.00
5H-Oxireno[4,5]furo[3,2-g][1]benzopyran-5-one, 1a,8b-dihydro-3-methoxy-	15697.00	111065.00	13702.00	138458.00	22580.00	19285.00	41904.00	12966.00	40052.00	1.00	19861.00	1.00	1.00	1.00	1.00	1.00	15068.00	1.00	1.00	8977.00	19788.00	1.00	64409.00	1.00	8140.00
Ngaione (-)	66536.00	64272.00	81201.00	54874.00	112220.00	133876.00	89936.00	73540.00	99948.00	90184.00	55249.00	80941.00	66235.00	67792.00	87600.00	90962.00	104581.00	92454.00	112487.00	77588.00	65461.00	94597.00	86173.00	69316.00	60885.00
8-iso-15-keto-PGE2	1.00	49790.00	45401.00	54305.00	141847.00	1.00	104327.00	34336.00	127618.00	34014.00	77229.00	37223.00	25061.00	47220.00	22006.00	22649.00	27322.00	29353.00	1.00	1.00	25945.00	29702.00	108979.00	80488.00	25834.00
Australine Esi- 3.8170009	50092.00	127954.00	38647.00	139497.00	75236.00	19385.00	47956.00	38129.00	63712.00	55795.00	30149.00	61926.00	24880.00	68493.00	22992.00	27171.00	61980.00	46932.00	22349.00	37692.00	36202.00	58924.00	114171.00	136793.00	45647.00
C5 H13 N5 O6	136642.00	82006.00	141832.00	110425.00	114885.00	138567.00	129689.00	143056.00	128013.00	118271.00	109554.00	119587.00	116632.00	123366.00	128167.00	125360.00	125423.00	117480.00	112642.00	112815.00	114544.00	114756.00	124612.00	114103.00	124876.00
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate	22595.00	57062.00	20918.00	29109.00	33192.00	27058.00	26208.00	44406.00	26686.00	59146.00	17359.00	66978.00	36749.00	58502.00	32274.00	40512.00	61917.00	52030.00	22814.00	38834.00	25405.00	56408.00	48925.00	122906.00	54273.00
C16 H20 N8 O8 S2	1.00	48168.00	1.00	1.00	1.00	1.00	1.00	17126.00	1.00	33204.00	1.00	33575.00	16838.00	45110.00	1.00	1.00	1.00	28801.00	1.00	22313.00	24407.00	30049.00	105105.00	110659.00	20109.00
Ethidimuron Esi- 3.1630013	106495.00	48222.00	106730.00	52064.00	75074.00	282041.00	86449.00	248924.00	83592.00	215152.00	84471.00	229450.00	111875.00	233995.00	108244.00	274582.00	100753.00	235891.00	308412.00	264322.00	226766.00	230855.00	61090.00	188348.00	254461.00
6-Sulfatoxymelatonin	12917.00	76592.00	11187.00	37455.00	17311.00	1.00	1.00	15158.00	33346.00	28787.00	34230.00	12080.00	14393.00	33991.00	1.00	41885.00	16406.00	1.00	16930.00	1.00	1.00	21248.00	16084.00	24117.00	28736.00
Pro Thr Esi- 5.8560014	13140.00	115834.00	17636.00	39030.00	56712.00	22636.00	32167.00	40155.00	39274.00	58919.00	19065.00	30984.00	17937.00	38358.00	31816.00	29695.00	18933.00	35659.00	27660.00	18110.00	90611.00	28893.00	188798.00	56150.00	24148.00
N-Carbobenzoxyglycylproline	55377.00	13568.00	59991.00	64860.00	29668.00	46633.00	36272.00	42711.00	40516.00	32774.00	39334.00	30195.00	39347.00	31025.00	32541.00	33176.00	41098.00	32987.00	43423.00	43618.00	36098.00	34889.00	13409.00	15341.00	36710.00
Eprosartan Esi- 2.6979988	35025.00	123786.00	43849.00	78794.00	62798.00	35025.00	46678.00	32789.00	62904.00	21187.00	42136.00	33453.00	1.00	44260.00	26934.00	31709.00	54371.00	22206.00	1.00	19367.00	33199.00	36078.00	31431.00	35917.00	41670.00
C19 N2 O5	23689.00	106226.00	22283.00	122081.00	57536.00	29832.00	43756.00	36903.00	43396.00	59062.00	33061.00	71564.00	17020.00	70075.00	15432.00	34699.00	27431.00	27415.00	1.00	22423.00	22923.00	41301.00	70924.00	94193.00	39214.00
7-Cyano-7-deazaguanine Esi- 5.9790025	19006.00	2966226.00	227380.00	548113.00	100892.00	22028.00	33173.00	95200.00	43619.00	105432.00	39828.00	44603.00	33511.00	64995.00	27747.00	34203.00	140634.00	34310.00	11010.00	32126.00	29660.00	46723.00	164902.00	167297.00	34573.00
C11 H19 N O5 S	1.00	89337.00	1.00	130467.00	1.00	1.00	1.00	1.00	9666.00	14387.00	12972.00	11053.00	1.00	14205.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11727.00	26643.00	34706.00	1.00
C7 H4 N4 S2	51533.00	120377.00	94414.00	100371.00	133263.00	16372.00	103913.00	23646.00	33659.00	24730.00	18180.00	21737.00	44523.00	28600.00	67756.00	12628.00	50481.00	14616.00	72199.00	21337.00	67606.00	37276.00	112500.00	51929.00	20978.00
C14 H8 N3 O13 S2	1.00	15376.00	1.00	30008.00	1.00	1.00	1.00	13917.00	1.00	24951.00	1.00	41926.00	1.00	60391.00	1.00	20062.00	1.00	36162.00	1.00	28579.00	1.00	46441.00	1.00	115724.00	32814.00
C25 H14 N3 O5	91933.00	17885.00	50024.00	54630.00	109787.00	11342.00	84043.00	14698.00	67799.00	18902.00	60207.00	29993.00	76102.00	33877.00	57292.00	24534.00	37083.00	24893.00	11840.00	14644.00	24091.00	21524.00	35140.00	34130.00	22029.00
C12 H3 N3 O3 Esi- 3.2460003	191791.00	162653.00	173326.00	192403.00	179290.00	251016.00	232707.00	290886.00	162880.00	308820.00	123475.00	191090.00	173808.00	261667.00	173846.00	278215.00	171818.00	314035.00	221583.00	267200.00	305268.00	278184.00	100649.00	172685.00	279162.00
Uridine	34675.00	116248.00	43186.00	110176.00	68486.00	33887.00	37795.00	45877.00	52090.00	39616.00	45838.00	50632.00	27437.00	41019.00	26218.00	22234.00	31576.00	56629.00	17550.00	37173.00	39042.00	45143.00	78683.00	64904.00	66259.00
2,8-Dihydroxyquinoline-beta-D-glucuronide	1.00	116887.00	1.00	80539.00	29523.00	1.00	29417.00	16248.00	28813.00	23175.00	26815.00	23348.00	1.00	24181.00	1.00	1.00	14920.00	14717.00	1.00	1.00	1.00	19781.00	35276.00	47136.00	14194.00
C14 H5 N4 O2	30275.00	70323.00	46706.00	85453.00	95992.00	20936.00	39268.00	45692.00	37521.00	46101.00	21355.00	59490.00	15880.00	64154.00	23846.00	40230.00	77339.00	43335.00	34042.00	48012.00	61901.00	62044.00	139003.00	96433.00	57068.00
C8 H2 N4 O6	68647.00	141939.00	86134.00	198191.00	193884.00	53263.00	90097.00	74250.00	144038.00	95332.00	119073.00	108494.00	79956.00	116466.00	71863.00	63608.00	95957.00	66758.00	41684.00	70934.00	74623.00	93233.00	125440.00	163779.00	78087.00
Ripazepam	143915.00	84866.00	159682.00	255222.00	272938.00	111266.00	83065.00	124401.00	82416.00	123853.00	18372.00	81818.00	127950.00	53828.00	124620.00	75942.00	131931.00	125710.00	31279.00	61525.00	115837.00	58710.00	74818.00	60094.00	34717.00
4-Methyl-L-glutamate	90051.00	18270.00	48606.00	16095.00	32689.00	1.00	14830.00	1.00	21727.00	17545.00	1.00	15816.00	132625.00	1.00	60441.00	1.00	45033.00	1.00	48695.00	1.00	59717.00	1.00	32460.00	26153.00	1.00
His Pro Arg	1.00	95840.00	1.00	80987.00	32912.00	32799.00	73157.00	32532.00	119195.00	67649.00	49796.00	54549.00	17018.00	63915.00	32794.00	17397.00	69907.00	55464.00	1.00	29170.00	1.00	46300.00	46577.00	122037.00	30286.00
Ser-Ser-OH	1.00	61229.00	11965.00	96250.00	38549.00	1.00	25498.00	47671.00	18721.00	46181.00	17392.00	57502.00	1.00	59208.00	17300.00	26253.00	65105.00	31004.00	16201.00	52235.00	34108.00	80164.00	132622.00	94633.00	71797.00
C14 H20 N7 O S2	33266.00	1.00	25673.00	17303.00	32404.00	80120.00	57840.00	74176.00	48638.00	133776.00	26381.00	54802.00	42050.00	33320.00	100040.00	55696.00	123190.00	116108.00	1.00	30826.00	1.00	34927.00	1.00	43547.00	29446.00
C16 H6 O8	80582.00	43983.00	43692.00	20603.00	41853.00	18485.00	20958.00	41486.00	32591.00	40448.00	10855.00	39989.00	39705.00	41926.00	22554.00	21056.00	30267.00	28281.00	43327.00	34654.00	65098.00	43950.00	97733.00	68655.00	38114.00
C15 H8 N3 O16	1.00	51184.00	1.00	61636.00	23088.00	27146.00	20089.00	53102.00	23013.00	70534.00	33351.00	92300.00	18133.00	103592.00	32121.00	64672.00	47336.00	90421.00	1.00	71625.00	23096.00	98971.00	35399.00	134438.00	83460.00
C9 H14 N3 O4	146895.00	58389.00	107605.00	145628.00	249789.00	30700.00	102522.00	1.00	84621.00	63619.00	51825.00	61595.00	32093.00	56998.00	26748.00	33417.00	42858.00	46109.00	20046.00	44085.00	40289.00	1.00	84951.00	1.00	41175.00
C3 H4 N2 O3 Esi- 1.3520001	18722.00	147065.00	16266.00	90572.00	120347.00	139676.00	238099.00	1.00	122905.00	119757.00	83406.00	102600.00	126401.00	121294.00	99043.00	47806.00	151297.00	259207.00	110711.00	90422.00	141675.00	1.00	79283.00	133499.00	93035.00
4-Hydroxypropranolol glucuronide	1.00	48726.00	1.00	113237.00	1.00	1.00	1.00	16313.00	1.00	20343.00	1.00	24411.00	1.00	26608.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	33394.00	21307.00	1.00
C5 H8 N6 O5	1.00	128940.00	26469.00	58202.00	56734.00	70429.00	42899.00	57255.00	95294.00	66891.00	31599.00	47060.00	46423.00	64487.00	66868.00	52625.00	86033.00	36084.00	1.00	58241.00	42554.00	75389.00	68627.00	104173.00	59096.00
C12 H3 N3 O3 Esi- 3.1689992	88805.00	112108.00	90155.00	123372.00	81218.00	251539.00	122660.00	290886.00	86317.00	311112.00	81116.00	313505.00	84994.00	267347.00	99232.00	278215.00	111082.00	314035.00	218173.00	266075.00	297965.00	278184.00	59663.00	101793.00	278500.00
C9 H14 N5 O4 S	28654.00	51632.00	35087.00	72919.00	57066.00	56753.00	44006.00	39237.00	54509.00	37980.00	53005.00	35841.00	26963.00	35878.00	31921.00	37917.00	23278.00	38845.00	20139.00	13873.00	1.00	30291.00	39824.00	39977.00	29779.00
N-Acetylindoxyl	52411.00	14665.00	41277.00	102246.00	129354.00	38129.00	47520.00	38044.00	43122.00	48819.00	10825.00	34594.00	51080.00	38032.00	46002.00	32352.00	66415.00	45046.00	13160.00	29305.00	41782.00	32207.00	18789.00	36756.00	28640.00
4-hydroxy Nonenal Alkyne Esi- 1.3390003	400714.00	2498287.00	379580.00	3422796.00	744497.00	508406.00	593171.00	514919.00	753869.00	589920.00	1231132.00	566965.00	468976.00	692375.00	377822.00	334933.00	493302.00	522367.00	298837.00	431782.00	577338.00	682478.00	1428805.00	1093663.00	442892.00
C6 H2 O7 S	45739.00	1.00	38122.00	1.00	31781.00	45992.00	21834.00	45828.00	14037.00	42633.00	1.00	13588.00	129047.00	1.00	57390.00	110733.00	41317.00	29626.00	1.00	58349.00	39636.00	37525.00	1.00	1.00	17340.00
C12 H21 N8 O6	64523.00	278951.00	68077.00	43657.00	81470.00	15021.00	37255.00	28873.00	64753.00	47319.00	56954.00	32471.00	16942.00	38102.00	18223.00	15040.00	32863.00	32431.00	1.00	29720.00	25284.00	40978.00	35411.00	62478.00	25767.00
PQQH2	1.00	31070.00	1.00	28630.00	1.00	42837.00	1.00	74154.00	1.00	98853.00	1.00	100612.00	89454.00	110726.00	37029.00	65309.00	27135.00	87823.00	34668.00	83940.00	98295.00	103273.00	119119.00	124664.00	83824.00
3-hexenedioic acid Esi- 1.4410005	94606.00	531462.00	68727.00	190999.00	320186.00	67620.00	130726.00	108971.00	164524.00	197097.00	103622.00	205174.00	122420.00	232314.00	125000.00	91479.00	185697.00	130082.00	56504.00	146852.00	70355.00	185277.00	196581.00	413911.00	149400.00
Digitalose	72908.00	181570.00	90144.00	155202.00	126294.00	48799.00	64679.00	68018.00	131538.00	78714.00	83759.00	78846.00	105592.00	74690.00	95252.00	35118.00	136121.00	50994.00	20571.00	43636.00	79973.00	61397.00	101276.00	102086.00	43877.00
alpha-(p-Methoxyphenyl)-4-pyridineacrylic acid Esi- 2.6159997	69188.00	1372441.00	100211.00	2122411.00	426991.00	313129.00	97858.00	441781.00	107436.00	522113.00	50404.00	488476.00	55266.00	368581.00	134109.00	299455.00	374510.00	46244.00	34798.00	416034.00	368613.00	475664.00	638275.00	757462.00	296172.00
C34 H8 N3 O3	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	15452.00	1.00	1.00	1.00	1.00	1.00	15875.00	1.00	1.00	1.00	1.00	15507.00	1.00	1.00	1.00
C3 H8 O S Esi- 1.0190005	48811.00	23757.00	43787.00	27200.00	35216.00	38047.00	32621.00	35213.00	43117.00	32294.00	54404.00	36060.00	43760.00	36321.00	39295.00	50865.00	51148.00	33049.00	46799.00	34307.00	37543.00	45251.00	26848.00	28631.00	37224.00
C9 H2 N4 O5	1.00	36531.00	78916.00	34090.00	136179.00	1.00	38364.00	18021.00	46547.00	1.00	23251.00	17452.00	1.00	11732.00	1.00	1.00	11109.00	1.00	1.00	1.00	19201.00	1.00	61945.00	12805.00	1.00
Mesquitol-4beta-ol 3,8-dimethyl ether	1.00	60476.00	13954.00	20322.00	40804.00	1.00	58111.00	20059.00	239859.00	28079.00	128862.00	28450.00	10214.00	46276.00	10690.00	10323.00	48873.00	11651.00	1.00	11211.00	1.00	29198.00	46936.00	78330.00	20560.00
Epioritin-4beta-ol	14332.00	264223.00	18461.00	40047.00	36150.00	1.00	34780.00	19504.00	66121.00	63768.00	28650.00	46845.00	1.00	64483.00	1.00	20400.00	34425.00	30588.00	18707.00	22360.00	32676.00	39853.00	85692.00	94407.00	33983.00
Maleic hydrazide Esi- 3.3769994	90366.00	654892.00	62450.00	309289.00	137216.00	71029.00	60063.00	96976.00	69474.00	127662.00	47150.00	88237.00	67162.00	75554.00	43632.00	60831.00	92868.00	95508.00	20525.00	74133.00	71943.00	92472.00	100564.00	141656.00	70108.00
4,4'-dinitrostilbene Esi- 2.194	143040.00	99827.00	163388.00	56598.00	177716.00	70165.00	98245.00	39576.00	140422.00	42933.00	120419.00	41674.00	47829.00	55908.00	130951.00	54329.00	164333.00	56650.00	55407.00	37886.00	32209.00	36099.00	87712.00	54081.00	48794.00
D-Alanine	27593.00	171342.00	50962.00	172503.00	115851.00	45358.00	85194.00	61109.00	98343.00	71140.00	84780.00	77058.00	31160.00	79941.00	44303.00	29452.00	76453.00	53423.00	28496.00	44014.00	60526.00	59859.00	163835.00	126113.00	47784.00
Geranioloxyalatum flavone	22104.00	193470.00	33892.00	118083.00	54112.00	1.00	40045.00	15817.00	56661.00	27538.00	66237.00	29893.00	23747.00	38283.00	19409.00	1.00	21220.00	17976.00	1.00	1.00	16119.00	22290.00	76802.00	57783.00	14362.00
C13 H20 N7 O3	1.00	1.00	1.00	74853.00	1.00	25961.00	1.00	42183.00	1.00	72016.00	1.00	93774.00	1.00	56793.00	1.00	21854.00	1.00	56209.00	1.00	33850.00	1.00	64789.00	1.00	123369.00	35753.00
8-methylcaffeine	114550.00	68948.00	130512.00	95864.00	151215.00	27766.00	83967.00	112469.00	103324.00	167127.00	60246.00	128170.00	96913.00	142941.00	30653.00	47233.00	80358.00	79744.00	25541.00	64958.00	39347.00	96517.00	163437.00	217131.00	69842.00
C13 H18 N7 O2	1.00	237618.00	1.00	114608.00	40089.00	34443.00	1.00	44306.00	52852.00	1.00	1.00	46098.00	1.00	78919.00	40931.00	39105.00	104006.00	35417.00	1.00	56981.00	48836.00	68497.00	178797.00	174753.00	56063.00
C14 H3 N O6	94920.00	49788.00	99446.00	55020.00	95148.00	105800.00	111456.00	95986.00	110938.00	92270.00	106341.00	86298.00	111276.00	84455.00	104174.00	109162.00	87739.00	106759.00	100995.00	95122.00	97518.00	88345.00	63550.00	62700.00	95814.00
C3 H3 N4 O3 Esi- 6.751003	108148.00	37002.00	17116.00	79616.00	117273.00	118621.00	114105.00	145491.00	99062.00	211328.00	58196.00	137853.00	134086.00	162779.00	120213.00	143645.00	155736.00	166855.00	46029.00	138359.00	142771.00	153588.00	107297.00	134027.00	151730.00
C5 H7 N4 O7 Esi- 3.6380002	361963.00	32836.00	399434.00	25767.00	128620.00	39269.00	86890.00	54312.00	125757.00	52886.00	105992.00	45865.00	138911.00	41477.00	131988.00	37914.00	118244.00	46630.00	81883.00	133415.00	152374.00	61227.00	87082.00	32655.00	47934.00
Ritodrine sulfate Esi- 0.81200016	39143.00	169329.00	41940.00	129080.00	52712.00	42012.00	51105.00	57945.00	57802.00	46846.00	44696.00	46777.00	15084.00	39404.00	19259.00	17904.00	138094.00	23613.00	19772.00	20050.00	56162.00	24164.00	125273.00	33647.00	11979.00
(+)-Isostearic acid	18874.00	104441.00	18996.00	114636.00	44441.00	20724.00	29957.00	31738.00	39175.00	43625.00	40599.00	44381.00	17244.00	45132.00	16516.00	20462.00	29501.00	33148.00	9304.00	28386.00	21270.00	39613.00	67062.00	79202.00	26721.00
beta-Cymaropyranose Esi- 1.6360005	54718.00	251824.00	99321.00	190295.00	380237.00	51478.00	147799.00	84582.00	177540.00	127310.00	101612.00	166851.00	60414.00	115784.00	80906.00	56436.00	125981.00	75812.00	44148.00	72785.00	93899.00	97225.00	155324.00	187168.00	75274.00
4-Hydroxyphenylglyoxylate Esi- 1.8330001	1.00	1.00	1.00	1.00	1.00	16306.00	1.00	46615.00	1.00	97210.00	1.00	93908.00	1.00	93823.00	1.00	43438.00	1.00	66069.00	1.00	52785.00	1.00	77365.00	1.00	130424.00	61778.00
C8 H2 N O6	22801.00	142066.00	33208.00	118166.00	89154.00	25144.00	101201.00	28908.00	97745.00	68509.00	69913.00	93749.00	23832.00	104369.00	46314.00	27742.00	53706.00	47707.00	66629.00	71310.00	97072.00	82279.00	204621.00	58231.00	96981.00
Val Pro	17947.00	124297.00	18609.00	110156.00	28949.00	17818.00	28891.00	74851.00	84356.00	35949.00	37964.00	36835.00	23644.00	41877.00	23987.00	18483.00	20487.00	24251.00	1.00	20246.00	1.00	29365.00	49891.00	67191.00	28535.00
C9 H12 N2 O3 S	21867.00	107285.00	25895.00	119386.00	49204.00	25046.00	1.00	35866.00	25459.00	42736.00	24103.00	22359.00	17847.00	25843.00	22068.00	1.00	36065.00	17844.00	1.00	1.00	27805.00	1.00	34127.00	30821.00	1.00
C34 H36 N3 O6	1.00	122957.00	1.00	76958.00	18234.00	1.00	1.00	19438.00	18711.00	22435.00	23809.00	21270.00	1.00	24303.00	1.00	1.00	12213.00	20704.00	1.00	14235.00	1.00	24341.00	31438.00	49706.00	16287.00
C5 H2 N2 O2 S2	61924.00	47605.00	58942.00	1.00	131359.00	106194.00	74817.00	68731.00	81599.00	68458.00	1.00	20541.00	37014.00	133433.00	90157.00	70142.00	95367.00	50272.00	1.00	93232.00	93367.00	79533.00	26545.00	28194.00	86906.00
4-hydroxy Nonenal Esi- 1.22	240982.00	840556.00	203622.00	1603403.00	346221.00	221738.00	321284.00	325461.00	348672.00	415630.00	320394.00	477808.00	238482.00	542052.00	185283.00	309002.00	346949.00	445086.00	133461.00	383541.00	182247.00	555911.00	464089.00	1001930.00	441870.00
(+)-exo-5-Hydroxycamphor	1.00	39032.00	1.00	20324.00	1.00	16745.00	1.00	34787.00	1.00	54344.00	1.00	57277.00	44970.00	63822.00	24845.00	26430.00	11782.00	44188.00	1.00	37615.00	24308.00	55375.00	85088.00	125465.00	39807.00
Busulfan	30414.00	111906.00	37658.00	116173.00	43325.00	20836.00	98740.00	18034.00	89047.00	23921.00	45708.00	25353.00	24935.00	18981.00	20959.00	10324.00	42014.00	1.00	13324.00	12542.00	41541.00	14933.00	69789.00	10605.00	11121.00
Xylobiose	25356.00	210071.00	23882.00	38660.00	34141.00	23451.00	28187.00	33673.00	36560.00	96461.00	28095.00	35359.00	21164.00	54496.00	21305.00	27822.00	30866.00	30989.00	16677.00	34255.00	34714.00	39889.00	23640.00	38231.00	41967.00
Tuberonic acid glucoside Esi- 5.56	1.00	112937.00	1.00	59464.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	19043.00	1.00	11367.00	1.00	18869.00	1.00	11742.00	1.00	15004.00	21526.00	27490.00	10833.00
Glucoraphenin	1.00	159710.00	27996.00	62090.00	77024.00	13042.00	38781.00	21513.00	21772.00	21459.00	1.00	22803.00	20399.00	19711.00	15542.00	1.00	25457.00	1.00	1.00	1.00	1.00	19705.00	132087.00	48012.00	15329.00
C12 H4 N O3	11958.00	146530.00	30938.00	147080.00	28416.00	1.00	20360.00	31678.00	20404.00	40339.00	14737.00	39959.00	1.00	51739.00	17564.00	1.00	40582.00	22251.00	1.00	16913.00	32246.00	22818.00	47582.00	57383.00	33859.00
Sulfadimidine	48705.00	201096.00	81714.00	51345.00	69416.00	56614.00	46696.00	98444.00	82435.00	124964.00	29515.00	99419.00	63031.00	65778.00	53492.00	79778.00	95291.00	105330.00	32121.00	70171.00	45211.00	104378.00	89858.00	129482.00	90992.00
(Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide	12106.00	276731.00	1.00	119581.00	20124.00	16646.00	11541.00	18979.00	18225.00	24602.00	39198.00	19387.00	13453.00	19037.00	9985.00	1.00	15362.00	10963.00	1.00	1.00	9488.00	10118.00	37726.00	27532.00	1.00
C10 H14 N5 O6	1.00	100165.00	1.00	27419.00	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	76074.00	1.00	121926.00	28695.00	1.00
C22 H9 N2 O2	61014.00	41128.00	54847.00	59104.00	92783.00	47035.00	40252.00	82694.00	51738.00	88030.00	82649.00	70007.00	44332.00	44852.00	38386.00	47906.00	77067.00	114066.00	17751.00	49687.00	39646.00	46622.00	52606.00	72041.00	44159.00
Dipropyl disulfide Esi- 1.6850003	247477.00	1333943.00	287531.00	809222.00	554489.00	231332.00	351207.00	349021.00	453058.00	543310.00	382126.00	362482.00	271088.00	412981.00	238377.00	295558.00	348266.00	332905.00	138051.00	353815.00	270625.00	474147.00	581250.00	627858.00	328063.00
C23 H36 N5 O14	1.00	125356.00	1.00	1.00	12351.00	1.00	1.00	1.00	1.00	32367.00	1.00	12198.00	1.00	25996.00	1.00	1.00	1.00	11621.00	1.00	1.00	1.00	18208.00	22990.00	24871.00	1.00
C8 H8 N4 O6 Esi- 2.5260007	58031.00	676657.00	62996.00	247695.00	340888.00	383662.00	115644.00	426254.00	140759.00	327075.00	61339.00	366383.00	45911.00	338957.00	249722.00	373499.00	387589.00	335207.00	14994.00	323699.00	300525.00	385686.00	212310.00	395091.00	358494.00
C24 H31 N7 O4 S	127885.00	63162.00	115075.00	88284.00	120977.00	68660.00	121265.00	68503.00	110258.00	68542.00	106487.00	77017.00	120891.00	84727.00	106367.00	79940.00	86028.00	75088.00	66254.00	65586.00	73904.00	75312.00	77552.00	76062.00	78664.00
Homoserine lactone	15804.00	91764.00	18810.00	89456.00	44564.00	27066.00	38090.00	34590.00	50417.00	36977.00	19944.00	45464.00	22415.00	47617.00	26365.00	26860.00	54405.00	36041.00	15711.00	23823.00	30295.00	36592.00	80683.00	75482.00	29895.00
C17 H20 O14	135240.00	67155.00	121165.00	78743.00	128871.00	78038.00	125275.00	76602.00	120539.00	79985.00	119366.00	85262.00	122346.00	94815.00	108205.00	89871.00	94660.00	79675.00	86528.00	76691.00	97930.00	83323.00	97807.00	81182.00	82304.00
C9 H8 O6 S Esi- 0.82600015	180495.00	524050.00	150351.00	416530.00	181127.00	157733.00	58938.00	214941.00	211339.00	291428.00	300710.00	295386.00	203670.00	284178.00	137630.00	161463.00	139987.00	193233.00	73842.00	173165.00	123943.00	233800.00	307844.00	339707.00	187530.00
D-(+)-Turanose Esi- 5.2070003	245176.00	543183.00	126169.00	115088.00	210146.00	35034.00	60876.00	66742.00	73596.00	160550.00	44753.00	102420.00	62511.00	226796.00	35906.00	107113.00	35336.00	143463.00	31274.00	139401.00	99406.00	200739.00	338778.00	275755.00	132647.00
C7 H5 N6 O7	74859.00	76830.00	71490.00	108306.00	74573.00	84564.00	60112.00	105405.00	69745.00	112418.00	77742.00	114760.00	62806.00	111993.00	69787.00	98795.00	103879.00	93001.00	78716.00	93133.00	90620.00	112761.00	81177.00	105089.00	105422.00
Valproic acid glucuronide	244034.00	124786.00	1.00	132066.00	48801.00	102057.00	366512.00	38044.00	105146.00	165310.00	91123.00	160379.00	383946.00	123784.00	80176.00	106942.00	133933.00	92116.00	53093.00	113675.00	88701.00	47685.00	98214.00	191565.00	100596.00
C13 H4 N3 O	1.00	73823.00	1.00	84305.00	27338.00	12494.00	16312.00	25190.00	1.00	45336.00	26401.00	64380.00	1.00	89353.00	14192.00	40331.00	22896.00	59274.00	1.00	42125.00	22483.00	68526.00	63003.00	116484.00	55655.00
C3 H2 N3 O3	45327.00	168342.00	40783.00	118142.00	62986.00	78260.00	50789.00	98586.00	45789.00	126336.00	23345.00	93377.00	49937.00	75609.00	59558.00	80731.00	71174.00	104827.00	37316.00	80653.00	89293.00	87404.00	133781.00	87755.00	70801.00
Homovanillyl alcohol	70173.00	93785.00	87219.00	77333.00	145207.00	58867.00	105979.00	66794.00	69789.00	126477.00	95627.00	110442.00	74957.00	155822.00	105010.00	122802.00	438898.00	123203.00	49861.00	112141.00	49201.00	140201.00	97668.00	57473.00	137976.00
C9 H6 N7 O S2	1.00	52191.00	20472.00	39767.00	109945.00	1.00	96691.00	1.00	108156.00	1.00	58628.00	10942.00	19069.00	1.00	21761.00	1.00	24818.00	1.00	1.00	1.00	18538.00	1.00	44013.00	9155.00	1.00
Phenylglyoxylic acid	1.00	204306.00	1.00	195647.00	68382.00	30065.00	61374.00	21676.00	67953.00	50336.00	67258.00	90029.00	1.00	103805.00	19020.00	25392.00	13664.00	74526.00	30905.00	54398.00	21562.00	87362.00	133943.00	177742.00	75541.00
(3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate Esi- 1.021	89294.00	977778.00	44991.00	88139.00	60146.00	31025.00	47794.00	45411.00	36195.00	56581.00	429723.00	63599.00	49941.00	79371.00	33368.00	30047.00	71876.00	40517.00	29840.00	45460.00	29627.00	58796.00	73593.00	132449.00	52862.00
C3 H3 N O3 Esi- 2.7000005	1.00	82448.00	17192.00	127361.00	28924.00	1.00	23269.00	27557.00	25869.00	25850.00	25962.00	30593.00	1.00	1.00	1.00	1.00	17944.00	15288.00	1.00	1.00	1.00	20551.00	62250.00	49452.00	1.00
C6 H4 N5 O3	58190.00	562836.00	52861.00	250788.00	80441.00	82949.00	101737.00	98166.00	94243.00	112221.00	31422.00	115225.00	50417.00	130227.00	76243.00	59449.00	135509.00	100663.00	41508.00	66331.00	86994.00	77952.00	119634.00	179006.00	78737.00
C9 H17 N O14	12661.00	100369.00	1.00	44537.00	34278.00	28273.00	32678.00	48668.00	24728.00	64922.00	14549.00	75029.00	1.00	86303.00	25593.00	38651.00	64905.00	72593.00	1.00	45312.00	35527.00	64050.00	27973.00	109307.00	63488.00
C11 H12 N3 O12	17612.00	122904.00	19043.00	111488.00	49488.00	25877.00	40611.00	37973.00	45680.00	47046.00	44142.00	47958.00	16129.00	50362.00	21375.00	28234.00	34357.00	44359.00	1.00	31252.00	26202.00	47742.00	43832.00	75169.00	34047.00
C27 H47 N4 O17	114454.00	37656.00	124226.00	44456.00	61796.00	101679.00	79541.00	93871.00	87773.00	70315.00	82425.00	59282.00	77869.00	65271.00	71345.00	65596.00	78382.00	64050.00	92662.00	90395.00	87398.00	70721.00	41368.00	32415.00	76571.00
6,8-dihydroxy-octanoic acid Esi- 1.535	15571.00	101153.00	16752.00	41673.00	22196.00	1.00	19482.00	23146.00	33881.00	26329.00	25990.00	40673.00	19665.00	36664.00	30475.00	21897.00	35698.00	36226.00	19723.00	28124.00	29149.00	44245.00	109370.00	71219.00	35580.00
C21 H34 N2 O5	1.00	38253.00	1.00	104708.00	28872.00	20288.00	55949.00	23822.00	85874.00	51004.00	47177.00	45301.00	1.00	49073.00	22358.00	16849.00	36344.00	42931.00	1.00	22475.00	1.00	40156.00	50914.00	89819.00	22286.00
4-Heptyloxyphenol	115929.00	122767.00	95725.00	285007.00	144606.00	58654.00	55889.00	94329.00	75823.00	126536.00	19743.00	35745.00	53606.00	120531.00	41779.00	70739.00	109147.00	119098.00	76968.00	112820.00	120927.00	121400.00	148129.00	174585.00	111957.00
C13 H8 N3 O12	1.00	1.00	1.00	1.00	1.00	16768.00	1.00	42928.00	1.00	65099.00	1.00	61612.00	1.00	89655.00	1.00	40011.00	1.00	73222.00	1.00	61604.00	1.00	85006.00	1.00	185335.00	73494.00
C14 H N S2	43354.00	1.00	73276.00	1.00	1.00	44866.00	56609.00	50106.00	61735.00	13433.00	55543.00	33297.00	34922.00	10303.00	44598.00	39187.00	53191.00	1.00	35053.00	21426.00	40224.00	28235.00	59215.00	51600.00	50289.00
C17 H10 N O5	154975.00	75448.00	73008.00	105705.00	74405.00	1.00	68358.00	19371.00	62524.00	56556.00	33909.00	67524.00	1.00	88163.00	1.00	1.00	37208.00	45275.00	1.00	45280.00	23501.00	41368.00	66414.00	186111.00	59042.00
11-beta-hydroxyandrosterone-3-glucuronide Esi- 5.2740016	1.00	127376.00	20389.00	102359.00	56788.00	1.00	35481.00	36427.00	42944.00	40387.00	56116.00	46562.00	1.00	60263.00	1.00	22874.00	27330.00	39997.00	1.00	28450.00	23534.00	46725.00	88670.00	61467.00	43199.00
cholesterol sulfate	46966.00	29387.00	27955.00	65609.00	26033.00	19831.00	27112.00	17367.00	27770.00	93201.00	43603.00	1.00	120875.00	14273.00	41805.00	98432.00	32928.00	10396.00	9927.00	106697.00	16954.00	65014.00	43583.00	17718.00	42464.00
Flumequine	81243.00	391310.00	79164.00	105024.00	81567.00	74759.00	60175.00	95085.00	87385.00	105641.00	90007.00	68448.00	80490.00	73889.00	74727.00	62363.00	94054.00	102678.00	48220.00	85344.00	75891.00	91806.00	73897.00	79019.00	76059.00
Pterine	1.00	110908.00	1.00	158121.00	46762.00	18358.00	17599.00	36517.00	21518.00	57075.00	17878.00	50456.00	1.00	35162.00	1.00	27967.00	33396.00	46641.00	1.00	29754.00	17624.00	47816.00	41483.00	87689.00	54106.00
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate Esi- 1.1159998	193164.00	295504.00	214199.00	385355.00	133969.00	111449.00	140513.00	153951.00	132380.00	124308.00	131631.00	119694.00	75546.00	155812.00	75575.00	80021.00	133021.00	133097.00	76220.00	162048.00	86742.00	204588.00	188580.00	234363.00	160050.00
Homocarnosine	10796.00	1.00	1.00	115804.00	37865.00	16029.00	15105.00	25059.00	13116.00	1.00	15646.00	32156.00	10733.00	9721.00	10147.00	13798.00	21360.00	30290.00	1.00	21124.00	19366.00	31918.00	42804.00	43379.00	19298.00
C4 H2 N4 O4 Esi- 2.1259997	39710.00	1.00	49584.00	1.00	60726.00	92696.00	77590.00	42139.00	93647.00	1.00	1.00	28715.00	30984.00	55495.00	69533.00	56092.00	38339.00	1.00	1.00	45186.00	36674.00	37478.00	26550.00	30547.00	51434.00
C16 H8 N O2	34623.00	75623.00	94765.00	59801.00	165295.00	19609.00	110833.00	33635.00	112070.00	21133.00	75493.00	18457.00	34505.00	18535.00	30234.00	1.00	55632.00	1.00	21876.00	1.00	74557.00	13016.00	91910.00	18132.00	1.00
2-Deoxysepiapterin Esi- 2.0839999	34666.00	54333.00	37266.00	21096.00	52277.00	30373.00	60083.00	1.00	76911.00	19510.00	140087.00	44649.00	41244.00	57950.00	37262.00	1.00	39478.00	1.00	27462.00	29153.00	35899.00	35654.00	94258.00	77067.00	38280.00
Herbimycin	1.00	118585.00	1.00	26490.00	19701.00	1.00	1.00	1.00	16985.00	14834.00	14812.00	13991.00	1.00	15533.00	1.00	1.00	13198.00	12642.00	1.00	1.00	1.00	14169.00	21981.00	25447.00	1.00
3-(6'-Methylthio)hexylmalic acid	1.00	1.00	20549.00	105807.00	29589.00	1.00	28253.00	25801.00	30990.00	25625.00	30468.00	33230.00	1.00	35106.00	1.00	16216.00	22933.00	20953.00	1.00	18775.00	21177.00	27972.00	55200.00	41908.00	19961.00
Cys Cys Trp	1.00	135469.00	1.00	18223.00	1.00	1.00	1.00	1.00	1.00	16055.00	1.00	24073.00	1.00	45701.00	1.00	1.00	1.00	16655.00	1.00	1.00	1.00	25580.00	27950.00	99636.00	20304.00
C11 H8 N6 O6 S2	39700.00	59019.00	35942.00	55641.00	42437.00	71511.00	56220.00	57582.00	53677.00	49313.00	107245.00	54371.00	77377.00	57917.00	68627.00	65929.00	57813.00	75114.00	50682.00	69909.00	52048.00	66985.00	48306.00	52840.00	61933.00
Picrotin	1.00	1.00	1.00	9500.00	1.00	9680.00	55874.00	13772.00	55215.00	49280.00	1.00	56812.00	11604.00	59913.00	11998.00	25688.00	32493.00	22338.00	1.00	107726.00	12459.00	53812.00	13158.00	76144.00	50235.00
C13 H11 N4 O13 S	1.00	1.00	1.00	1.00	1.00	18727.00	1.00	54849.00	1.00	78715.00	1.00	82018.00	1.00	102968.00	1.00	50233.00	1.00	101191.00	1.00	78541.00	1.00	102480.00	1.00	201275.00	92648.00
C12 H22 N2 O5	20893.00	101837.00	22456.00	108901.00	48807.00	25535.00	37731.00	41822.00	49317.00	49091.00	34030.00	51900.00	19501.00	55948.00	21327.00	26918.00	35063.00	35965.00	13373.00	32680.00	28302.00	47897.00	67896.00	81728.00	31546.00
Methyl N-(a-methylbutyryl)glycine Esi- 1.4529996	1.00	39516.00	1.00	1.00	1.00	1.00	65288.00	32720.00	90003.00	53959.00	37975.00	52099.00	1.00	60110.00	55199.00	29358.00	90634.00	48501.00	30410.00	46739.00	44999.00	51000.00	66506.00	109369.00	43708.00
C11 H16 N7 O3	1.00	80187.00	1.00	21565.00	1.00	1.00	1.00	31314.00	1.00	46684.00	1.00	47781.00	17356.00	59582.00	21352.00	26732.00	22893.00	45344.00	1.00	37950.00	23673.00	55481.00	80022.00	110286.00	41052.00
C20 H3 N O2	1.00	129503.00	1.00	44022.00	1.00	1.00	1.00	14355.00	1.00	22927.00	1.00	16546.00	1.00	14561.00	1.00	1.00	1.00	22187.00	1.00	1.00	1.00	14457.00	47019.00	35223.00	1.00
C11 H4 O5 S4	36850.00	23191.00	32669.00	74248.00	52425.00	70669.00	40993.00	77511.00	35477.00	88357.00	38539.00	102743.00	58929.00	106815.00	71323.00	114005.00	108228.00	120915.00	90872.00	113075.00	98897.00	131070.00	52433.00	89011.00	129977.00
C13 H16 N7 O Esi- 2.2579997	32997.00	51594.00	1.00	126758.00	96377.00	57084.00	50550.00	72713.00	107856.00	62646.00	63088.00	111579.00	1.00	90271.00	60788.00	47986.00	141870.00	52775.00	36803.00	1.00	63951.00	41019.00	63938.00	97091.00	50177.00
C12 H7 O5	31920.00	104260.00	33062.00	117532.00	68123.00	43675.00	60580.00	58407.00	53690.00	78216.00	42485.00	86175.00	26139.00	78266.00	30691.00	54335.00	45457.00	48855.00	17865.00	37552.00	40915.00	63685.00	79800.00	151705.00	59424.00
Cardiogenol C Esi- 2.8250005	1.00	359356.00	38836.00	290192.00	52661.00	36351.00	1.00	83591.00	75881.00	152486.00	64203.00	131119.00	1.00	89164.00	1.00	1.00	101980.00	111816.00	34601.00	50516.00	1.00	20648.00	1.00	122151.00	58074.00
Thr Phe Asn	15928.00	104644.00	25855.00	26024.00	20974.00	1.00	31238.00	21141.00	56448.00	36909.00	18363.00	29494.00	20673.00	33164.00	32606.00	14232.00	45705.00	32561.00	9497.00	19229.00	16572.00	23762.00	32552.00	55602.00	21582.00
C8 H16 N6 O3	308483.00	529450.00	238751.00	269823.00	56676.00	135722.00	126555.00	214202.00	245816.00	172759.00	236305.00	306668.00	156486.00	215634.00	146783.00	103386.00	309682.00	158389.00	139205.00	151019.00	77154.00	215696.00	460975.00	427585.00	155957.00
C11 H6 N4 O3 S Esi- 0.71699977	22072.00	36666.00	48551.00	33666.00	112691.00	1.00	46139.00	14000.00	32853.00	35591.00	14222.00	15810.00	85463.00	1542045.00	72318.00	24727.00	69722.00	28730.00	757076.00	52469.00	13337.00	69698.00	29001.00	44826.00	33318.00
C13 H3 N4 Esi- 3.1979988	136104.00	202483.00	251969.00	309481.00	155169.00	227487.00	225653.00	247603.00	214080.00	257139.00	211653.00	252319.00	240916.00	215232.00	252973.00	222846.00	207205.00	238919.00	167538.00	193159.00	164503.00	221811.00	201808.00	225398.00	208379.00
Uscharidin	1.00	113566.00	18300.00	60836.00	28802.00	1.00	19962.00	1.00	29162.00	1.00	36832.00	1.00	1.00	18783.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	40455.00	28620.00	1.00
C12 H15 N O4	35523.00	81618.00	20697.00	99472.00	55787.00	1.00	30932.00	28563.00	32709.00	46831.00	17766.00	54261.00	20852.00	66657.00	14195.00	18763.00	44603.00	35719.00	13869.00	26205.00	27492.00	45060.00	105684.00	117670.00	37437.00
C9 H10 N7	29314.00	189024.00	27788.00	156107.00	43078.00	25169.00	36933.00	33306.00	58773.00	60389.00	84631.00	63554.00	21147.00	59293.00	48025.00	20465.00	140444.00	48316.00	32850.00	48180.00	33631.00	62001.00	140641.00	137588.00	64652.00
C13 H11 N O8	23175.00	84946.00	23728.00	86901.00	62853.00	30357.00	80008.00	41038.00	53174.00	49455.00	63802.00	51514.00	22415.00	55725.00	24303.00	31422.00	34212.00	23782.00	19176.00	25339.00	32439.00	47783.00	113468.00	68974.00	34973.00
C16 H4 N O5	23036.00	76696.00	177817.00	49590.00	113230.00	1.00	30412.00	85641.00	22993.00	76523.00	29659.00	137180.00	1.00	208919.00	121326.00	113169.00	112266.00	74946.00	30993.00	103755.00	70149.00	139516.00	242811.00	216225.00	153163.00
3-O-Methylrimiterol sulfate	1.00	195831.00	1.00	33921.00	31234.00	1.00	29777.00	1.00	63111.00	51216.00	20861.00	34418.00	1.00	50868.00	1.00	1.00	23980.00	18436.00	1.00	15522.00	23193.00	29083.00	64958.00	78608.00	23345.00
?-heptenoic acid Esi- 1.347	146732.00	512020.00	198905.00	655304.00	244564.00	126667.00	259138.00	240768.00	333858.00	269829.00	314933.00	214075.00	199208.00	354182.00	185850.00	156428.00	280966.00	243528.00	118454.00	162744.00	231696.00	309583.00	359831.00	543705.00	235178.00
C19 H16 O2 S	1.00	415024.00	37435.00	112710.00	77822.00	44116.00	55168.00	83682.00	79424.00	75247.00	66070.00	81834.00	1.00	118208.00	28260.00	36781.00	66863.00	18372.00	1.00	44511.00	36177.00	95981.00	82581.00	111968.00	70769.00
Phenylgalactoside	1.00	57728.00	1.00	17079.00	65896.00	24325.00	17749.00	29757.00	33215.00	53391.00	1.00	26261.00	22136.00	30982.00	103476.00	12538.00	118900.00	28498.00	1.00	17296.00	1.00	17295.00	16927.00	66278.00	1.00
Chondroitin	15288.00	111301.00	19781.00	90274.00	35491.00	23148.00	30465.00	28155.00	34440.00	23942.00	49285.00	43058.00	1.00	42231.00	13424.00	11967.00	22271.00	31984.00	11572.00	22377.00	23551.00	31622.00	57639.00	72262.00	27043.00
C13 H16 N4 O4	1.00	132959.00	1.00	45438.00	12529.00	11513.00	9129.00	24848.00	12708.00	41260.00	15492.00	29307.00	1.00	29215.00	1.00	12466.00	11165.00	24919.00	1.00	20601.00	9738.00	31167.00	23864.00	49119.00	19810.00
alpha-Kosin	158132.00	52999.00	175907.00	122857.00	64970.00	92073.00	95245.00	100614.00	80374.00	63144.00	56100.00	51200.00	50750.00	66807.00	50355.00	49280.00	86370.00	80462.00	63274.00	109407.00	57138.00	134476.00	45396.00	63309.00	106276.00
C13 H9 N4 O15 Esi- 1.3659997	1.00	1.00	1.00	18634.00	1.00	58472.00	1.00	164628.00	1.00	240719.00	1.00	240665.00	1.00	319392.00	1.00	156700.00	1.00	301264.00	1.00	238516.00	1.00	315823.00	1.00	616091.00	284475.00
7?-(Thiomethyl)spironolactone sulfone	1.00	125986.00	1.00	44731.00	14744.00	1.00	10806.00	1.00	11664.00	13964.00	12701.00	1.00	1.00	15316.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	21965.00	17422.00	1.00
Carbadox	38318.00	681259.00	48524.00	99371.00	89912.00	32903.00	77086.00	49306.00	89904.00	120047.00	95378.00	51828.00	29270.00	65146.00	32075.00	33071.00	47704.00	37741.00	17919.00	35534.00	43969.00	43311.00	78152.00	56144.00	40363.00
4-Methylhippuric acid	1.00	117142.00	15240.00	105502.00	57001.00	31354.00	38751.00	40202.00	50125.00	57565.00	42735.00	55560.00	26765.00	52781.00	27656.00	1.00	42227.00	1.00	1.00	26843.00	31985.00	51656.00	50952.00	80546.00	28102.00
Catharanthine	1.00	42261.00	1.00	92203.00	32935.00	1.00	1.00	20588.00	1.00	24906.00	1.00	22519.00	1.00	34829.00	1.00	26982.00	19172.00	32164.00	1.00	20746.00	1.00	40339.00	21865.00	34097.00	30186.00
methyl 4-Pyrimidine Carboxylate Esi- 2.5589988	60794.00	128993.00	57078.00	86938.00	98110.00	32703.00	58046.00	47594.00	57081.00	143016.00	29638.00	30549.00	113871.00	33793.00	80047.00	93919.00	58385.00	1.00	18330.00	64634.00	51899.00	69823.00	74111.00	62181.00	31723.00
(S)-Acetoin	55689.00	84587.00	36191.00	118139.00	36960.00	28175.00	28183.00	31926.00	23714.00	39190.00	34203.00	29579.00	39710.00	27934.00	30620.00	25102.00	45177.00	30847.00	11309.00	20589.00	30186.00	27173.00	61610.00	46160.00	26537.00
C5 H4 O11	1.00	68525.00	46365.00	42223.00	116038.00	19319.00	78188.00	34343.00	52158.00	36057.00	19140.00	36524.00	118763.00	43132.00	112023.00	21106.00	84087.00	22006.00	22874.00	29271.00	26587.00	32460.00	43665.00	51764.00	31992.00
Epinephrine sulfate	1.00	41336.00	1.00	35910.00	22797.00	36134.00	1.00	37923.00	1.00	56919.00	19870.00	59093.00	23979.00	73111.00	25583.00	43618.00	34461.00	56776.00	1.00	51455.00	14118.00	60833.00	38050.00	120436.00	49754.00
C27 H8 S	1.00	115548.00	1.00	111384.00	18526.00	24720.00	19883.00	37316.00	31131.00	70081.00	34147.00	69411.00	16391.00	31408.00	16054.00	12433.00	16886.00	19417.00	1.00	15084.00	13268.00	21460.00	60646.00	75172.00	15362.00
Nocardicin C	1.00	117528.00	1.00	91928.00	31461.00	1.00	17604.00	19617.00	18827.00	29634.00	22456.00	26077.00	1.00	28657.00	1.00	1.00	14965.00	17915.00	1.00	1.00	1.00	22181.00	45001.00	53370.00	1.00
5-Pyridoxolactone	1.00	94665.00	35801.00	30179.00	105789.00	17637.00	24157.00	31461.00	1.00	56296.00	1.00	57510.00	35789.00	64998.00	94933.00	23073.00	96681.00	37194.00	13181.00	37161.00	20995.00	40562.00	66658.00	112982.00	37031.00
C10 H8 N	48386.00	174683.00	105234.00	118028.00	108719.00	52918.00	77957.00	71194.00	143379.00	62510.00	96332.00	162335.00	111276.00	145431.00	66822.00	61680.00	206514.00	89380.00	51942.00	110330.00	112371.00	140245.00	152460.00	236763.00	110071.00
C18 H6 N5 O	1.00	111589.00	1.00	72361.00	1.00	1.00	16099.00	17344.00	29988.00	20253.00	1.00	21722.00	1.00	25300.00	1.00	1.00	16650.00	18047.00	1.00	12775.00	1.00	20295.00	23749.00	48487.00	14511.00
C7 H5 N O10 S	1.00	111104.00	13886.00	95279.00	33409.00	26771.00	26345.00	38244.00	37786.00	51459.00	38654.00	58122.00	19030.00	61191.00	26455.00	40824.00	42348.00	56831.00	23019.00	35139.00	49295.00	46659.00	103899.00	75277.00	47259.00
D-Glucose 6-sulfate	74481.00	686346.00	84839.00	260821.00	164099.00	60921.00	72840.00	130217.00	104693.00	102105.00	129460.00	135150.00	53237.00	122493.00	41696.00	81218.00	83424.00	111954.00	28498.00	72271.00	80656.00	149698.00	133583.00	233674.00	115123.00
Benzenemethanol, 2-(2-aminopropoxy)-3-methyl-	31278.00	1.00	24539.00	1.00	65101.00	98017.00	43241.00	121157.00	72093.00	155101.00	23779.00	63752.00	100318.00	42838.00	123412.00	67781.00	197723.00	112279.00	1.00	49589.00	1.00	48431.00	24102.00	42964.00	35633.00
C21 H14 O S	1.00	253088.00	1.00	50251.00	58734.00	31448.00	1.00	50615.00	33244.00	75718.00	29886.00	66045.00	1.00	113922.00	1.00	50933.00	39624.00	56782.00	1.00	67426.00	103845.00	71347.00	152107.00	155914.00	64381.00
C10 H7 N3 O7	18644.00	149886.00	1.00	107781.00	30163.00	16646.00	26983.00	34621.00	23412.00	45998.00	29969.00	55644.00	1.00	61583.00	13485.00	26800.00	27509.00	45733.00	1.00	30825.00	15780.00	53772.00	31611.00	99948.00	41404.00
C14 H2 O6 S	115885.00	16122.00	110623.00	73674.00	54160.00	101813.00	96007.00	88916.00	82577.00	79504.00	39666.00	89455.00	135313.00	93834.00	126581.00	109294.00	86276.00	90975.00	101343.00	96763.00	62829.00	95554.00	41291.00	80612.00	94858.00
4-Hydroxy-6-methylpyran-2-one	1.00	128734.00	41955.00	70168.00	1.00	1.00	22949.00	34410.00	54353.00	47728.00	43067.00	41532.00	21525.00	37489.00	18653.00	1.00	1.00	35619.00	34468.00	37778.00	82274.00	43296.00	140156.00	72250.00	31390.00
4-Oxoglutaramate	17652.00	126062.00	20359.00	109445.00	43277.00	14840.00	28362.00	23767.00	35577.00	29906.00	40948.00	35332.00	13582.00	38947.00	16855.00	17327.00	26416.00	25376.00	1.00	21328.00	21140.00	32755.00	66989.00	71801.00	19922.00
C5 H10 O2	42484.00	267803.00	59856.00	268927.00	124415.00	37026.00	88602.00	70606.00	130047.00	89399.00	107921.00	107399.00	81427.00	108652.00	74852.00	48022.00	87122.00	80150.00	37562.00	69838.00	91129.00	107159.00	223587.00	199838.00	76764.00
Deidaclin	1.00	43398.00	1.00	28938.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	55607.00	1.00	107334.00	1.00	65660.00	1.00	12822.00	1.00	21286.00	1.00	40043.00	1.00	1.00
C7 H4 N3 O5	102993.00	41889.00	63463.00	13572.00	59033.00	20483.00	92982.00	29145.00	111845.00	48261.00	17181.00	37055.00	15316.00	43720.00	18689.00	23302.00	28068.00	32442.00	1.00	35589.00	13959.00	56937.00	20488.00	98230.00	33411.00
7,8,3',4',5'-Pentamethoxy-6'',6''-dimethylpyrano[2'',3'':5,6]flavone	33122.00	78921.00	37957.00	122402.00	63176.00	31983.00	42443.00	41327.00	53209.00	61954.00	66151.00	42266.00	33776.00	44203.00	24431.00	32454.00	40485.00	38814.00	1.00	35669.00	20814.00	57410.00	53293.00	66676.00	36520.00
C19 H5 N3 S	13762.00	1.00	1.00	1.00	9457.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	10536.00	1.00	1.00	1.00	13987.00	10412.00	1.00	1.00	1.00
C11 H18 O3 Esi- 2.0989993	97753.00	238361.00	145256.00	1275155.00	209646.00	56238.00	123418.00	80383.00	98978.00	206495.00	135593.00	99589.00	138772.00	188455.00	135295.00	92233.00	248131.00	69669.00	113084.00	96640.00	151639.00	77588.00	128746.00	193879.00	84146.00
C3 H6 O5 S	99297.00	64244.00	93257.00	1.00	39828.00	28292.00	13029.00	58726.00	17705.00	25717.00	1.00	16554.00	117474.00	17529.00	36563.00	23662.00	40282.00	21121.00	1.00	13701.00	21998.00	17742.00	12729.00	27700.00	11319.00
Abacavir	1.00	83802.00	1.00	105410.00	16396.00	1.00	10942.00	13421.00	17795.00	19836.00	25612.00	15973.00	1.00	19390.00	1.00	1.00	13643.00	10541.00	1.00	1.00	1.00	13222.00	32860.00	36425.00	1.00
3-Methoxy-4-hydroxyphenylglycol glucuronide	1.00	93488.00	1.00	18956.00	1.00	1.00	1.00	1.00	1.00	14270.00	1.00	1.00	1.00	10459.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	12900.00	13748.00	1.00
10-undecynoic acid Esi- 1.183	183975.00	145929.00	147658.00	1299720.00	264286.00	258628.00	189820.00	183403.00	169555.00	219957.00	95221.00	356760.00	200211.00	233374.00	168067.00	153180.00	413775.00	276873.00	91227.00	224234.00	193109.00	389962.00	115818.00	563101.00	328247.00
2-deoxy-ribonic acid Esi- 1.6850003	247477.00	1333700.00	286306.00	809454.00	554871.00	231332.00	351207.00	349021.00	470653.00	543310.00	382126.00	362059.00	271088.00	412981.00	237671.00	289365.00	345679.00	332905.00	140057.00	362834.00	271359.00	468302.00	580186.00	627589.00	338244.00
Tributyrin	1.00	49731.00	1.00	136099.00	1.00	23263.00	1.00	60147.00	1.00	82130.00	1.00	101402.00	1.00	46905.00	1.00	20475.00	17387.00	58083.00	1.00	25932.00	1.00	33901.00	1.00	73270.00	27311.00
Nap-Asp-OH	1.00	61875.00	1.00	97486.00	1.00	1.00	1.00	19767.00	1.00	25015.00	1.00	36476.00	1.00	42138.00	1.00	16337.00	13779.00	1.00	1.00	14689.00	1.00	41714.00	60121.00	67973.00	25208.00
C5 H8 N4 O3 S	41069.00	70507.00	48843.00	111313.00	77923.00	43166.00	46002.00	64359.00	65470.00	70356.00	50034.00	79760.00	32243.00	65716.00	40507.00	30872.00	85995.00	56474.00	20395.00	44497.00	54745.00	62424.00	97921.00	109679.00	41625.00
C21 H27 N6 O6 S2	104643.00	52640.00	38378.00	66482.00	74729.00	72529.00	98459.00	102292.00	79476.00	82025.00	76878.00	87844.00	92581.00	85881.00	86491.00	93120.00	107483.00	107665.00	89593.00	104108.00	82246.00	107673.00	59213.00	76137.00	111806.00
C20 H9 N2 O5	16723.00	170207.00	18440.00	94717.00	41944.00	16516.00	24343.00	28649.00	33117.00	31775.00	40157.00	33510.00	1.00	25643.00	1.00	1.00	22021.00	19332.00	1.00	1.00	29361.00	19621.00	89761.00	34738.00	1.00
C9 H2 N3 O2 S2	34227.00	76074.00	38240.00	121752.00	27455.00	18556.00	25179.00	33436.00	33969.00	50026.00	46078.00	55565.00	23724.00	64829.00	27366.00	48336.00	41046.00	61847.00	22766.00	49386.00	35724.00	65433.00	53767.00	1.00	51845.00
C10 H19 N O4	1.00	134783.00	1.00	94893.00	12885.00	1.00	1.00	15112.00	14061.00	14789.00	22414.00	17438.00	1.00	17910.00	1.00	1.00	1.00	14134.00	1.00	1.00	1.00	24133.00	31320.00	34439.00	1.00
Benzenebutanoic acid	1.00	17160.00	1.00	12280.00	22087.00	1.00	34827.00	1.00	105856.00	1.00	80994.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	14400.00	1.00	1.00
mono-Ethyl malonate Esi- 1.5180004	718602.00	372861.00	800009.00	47304.00	35546.00	19663.00	154462.00	1171212.00	147811.00	23687.00	82885.00	41086.00	21748.00	119652.00	1007959.00	828590.00	1617986.00	59608.00	173083.00	97444.00	130098.00	120160.00	86071.00	107818.00	47858.00
(S)-ATPA	1.00	104368.00	1.00	20071.00	27957.00	1.00	15234.00	1.00	15126.00	16794.00	1.00	15039.00	1.00	11538.00	13234.00	1.00	22632.00	10357.00	1.00	1.00	12259.00	11108.00	38558.00	24899.00	1.00
C8 H13 N7 O7	48354.00	65704.00	53926.00	101193.00	85728.00	55591.00	68849.00	73757.00	86299.00	81333.00	85237.00	81950.00	41051.00	82156.00	43140.00	46104.00	61255.00	70068.00	29523.00	61297.00	57068.00	77634.00	94359.00	110364.00	62824.00
C14 H13 N4	1.00	14848.00	1.00	27156.00	21769.00	18388.00	16303.00	32490.00	13809.00	45855.00	1.00	58424.00	1.00	71147.00	1.00	39216.00	19992.00	62435.00	1.00	47255.00	1.00	66862.00	20433.00	106823.00	55734.00
C15 H10 N O	48169.00	108975.00	57696.00	49351.00	46047.00	66417.00	39422.00	61653.00	64071.00	70711.00	42225.00	71427.00	52622.00	54642.00	52009.00	58537.00	76845.00	63737.00	35568.00	65440.00	57103.00	68761.00	83864.00	158816.00	65192.00
C26 H42 N2 O9 S	73556.00	69521.00	67934.00	98022.00	107366.00	74497.00	73629.00	82993.00	78116.00	83545.00	76263.00	80879.00	72906.00	76673.00	67897.00	63113.00	77130.00	81911.00	39945.00	72380.00	73408.00	85058.00	92338.00	72903.00	70881.00
Cortolone-3-glucuronide Esi- 5.5749984	26452.00	225618.00	24162.00	302065.00	38226.00	24943.00	19567.00	27590.00	31639.00	25586.00	27494.00	45709.00	19004.00	32970.00	20315.00	27666.00	25883.00	35147.00	1.00	25709.00	25819.00	33433.00	61235.00	89942.00	31109.00
C5 H2 N4 O2 S2	1.00	143692.00	1.00	100005.00	19435.00	11620.00	23312.00	25129.00	18658.00	33876.00	53262.00	22852.00	1.00	31945.00	1.00	1.00	15020.00	63257.00	1.00	1.00	10459.00	12020.00	17088.00	25669.00	1.00
(S)-b-amino-isobutyric acid Esi- 2.1510007	1.00	111900.00	13852.00	102467.00	29252.00	14864.00	16050.00	24856.00	23590.00	31078.00	24554.00	31525.00	13013.00	30545.00	14552.00	13522.00	20989.00	20696.00	1.00	16935.00	17987.00	26113.00	56965.00	63909.00	17202.00
5-octenal	42264.00	31513.00	30004.00	162288.00	38450.00	52604.00	51106.00	63772.00	57044.00	78868.00	18790.00	66703.00	62820.00	77730.00	63182.00	55255.00	146256.00	74677.00	37536.00	63253.00	56675.00	68412.00	31465.00	95542.00	63828.00
Arene oxide Esi- 2.0869992	1.00	52207.00	1.00	84756.00	18797.00	16973.00	13342.00	18654.00	15847.00	16566.00	15429.00	18924.00	1.00	489311.00	1.00	94816.00	14193.00	63053.00	1.00	34172.00	1.00	43108.00	40871.00	67476.00	100457.00
Methyl 7-Deshydroxypyrogallin-4-Carboxylate	13893.00	105663.00	50271.00	65999.00	8968.00	9693.00	22542.00	11777.00	23947.00	16531.00	18266.00	29675.00	1.00	30001.00	19030.00	24154.00	18506.00	14893.00	1.00	14262.00	20499.00	19481.00	100435.00	32321.00	19095.00
C20 H28 N11 O S	26840.00	49987.00	26385.00	26205.00	50328.00	47661.00	43367.00	68417.00	66846.00	72222.00	25788.00	94561.00	31657.00	99432.00	48508.00	62930.00	88484.00	85382.00	51527.00	82423.00	70371.00	97053.00	80664.00	112720.00	91384.00
Asparenomycin A	38441.00	91914.00	41559.00	61763.00	72400.00	11930.00	39916.00	21755.00	49001.00	27868.00	29151.00	29804.00	13710.00	34814.00	24111.00	12593.00	52067.00	21073.00	14407.00	21501.00	24989.00	27654.00	50076.00	60314.00	19632.00
C8 H11 N O4	1.00	174249.00	1.00	18447.00	1.00	1.00	1.00	23525.00	1.00	26229.00	1.00	9149.00	1.00	14203.00	1.00	1.00	17179.00	15325.00	1.00	1.00	1.00	22616.00	37922.00	59110.00	25284.00
4-Hydroxyindole	135475.00	186096.00	107193.00	167051.00	239402.00	31394.00	157072.00	39105.00	128265.00	42765.00	121737.00	59926.00	106084.00	69180.00	83605.00	45825.00	66652.00	52290.00	30716.00	32803.00	53562.00	46906.00	134188.00	82346.00	48634.00
C18 H26 N10 O3 Esi- 5.962999	1.00	81541.00	1.00	36001.00	1.00	1.00	1.00	11928.00	12035.00	41395.00	1.00	17758.00	1.00	21428.00	1.00	1.00	13713.00	1.00	1.00	1.00	20066.00	14421.00	97643.00	16157.00	1.00
5-heptenal	86306.00	1.00	93323.00	1.00	100099.00	79953.00	59984.00	133550.00	65054.00	98769.00	76044.00	82498.00	85081.00	50251.00	65880.00	79912.00	119405.00	140493.00	62916.00	86636.00	90493.00	64295.00	81527.00	1.00	81935.00
Asp-Abu-OH Esi- 1.229	20652.00	271496.00	20785.00	251597.00	77253.00	24076.00	40258.00	48861.00	65856.00	87902.00	68080.00	128421.00	22160.00	198174.00	39160.00	70484.00	75487.00	125252.00	26702.00	74254.00	72749.00	138536.00	219481.00	326979.00	101620.00
Trisphaeridine	64469.00	9219.00	69124.00	19843.00	65814.00	72940.00	31146.00	69976.00	63273.00	58678.00	63851.00	63044.00	65204.00	60737.00	76134.00	73000.00	14336.00	60293.00	66944.00	56687.00	1.00	61705.00	12907.00	60001.00	64342.00
1-Phenyl-5-mercaptotetrazole	131874.00	257136.00	186254.00	340337.00	268252.00	158527.00	276640.00	245386.00	409614.00	144301.00	383270.00	181217.00	112330.00	181706.00	146969.00	125659.00	279964.00	192302.00	78741.00	182976.00	147951.00	185429.00	97949.00	254795.00	227024.00
C11 H14 N4 S	12408.00	1.00	15948.00	36297.00	18895.00	1.00	26783.00	17907.00	26392.00	9627.00	16498.00	24261.00	15979.00	14570.00	23417.00	11080.00	96972.00	13769.00	45712.00	15953.00	50228.00	18088.00	70860.00	29604.00	13478.00
Trp Trp His	109261.00	61007.00	99473.00	76604.00	104252.00	58112.00	104060.00	60311.00	94402.00	64566.00	94175.00	71125.00	101143.00	78211.00	92121.00	71551.00	76720.00	66067.00	57225.00	60150.00	64227.00	63363.00	72201.00	69088.00	65699.00
C26 H42 N5 O8 S Esi- 2.194	110295.00	274657.00	129225.00	329734.00	177740.00	126850.00	158130.00	111430.00	168673.00	161984.00	189469.00	137300.00	108530.00	182360.00	112155.00	98783.00	130471.00	147232.00	66064.00	120636.00	122904.00	109706.00	155369.00	187953.00	111601.00
8-methylcaffeine Esi- 7.492997	10780.00	1.00	1.00	103683.00	33019.00	14137.00	14307.00	21924.00	12161.00	1.00	12110.00	29551.00	1.00	9601.00	9380.00	11925.00	18622.00	26520.00	1.00	18393.00	18015.00	27527.00	38081.00	35852.00	20253.00
C15 H12 N5 O4 Esi- 2.6569998	54053.00	1357562.00	61406.00	721764.00	182565.00	104325.00	98691.00	160103.00	114921.00	100399.00	100569.00	182631.00	53198.00	255933.00	73049.00	141869.00	197316.00	73873.00	18618.00	175395.00	144806.00	194750.00	241405.00	305651.00	191349.00
Nicarbazin	16798.00	98046.00	27542.00	30207.00	54767.00	1.00	32581.00	1.00	15698.00	10000.00	1.00	1.00	11153.00	1.00	15726.00	1.00	19528.00	1.00	13829.00	1.00	23066.00	1.00	39488.00	12907.00	1.00
C9 H6 N5 O6	56391.00	45091.00	51700.00	82647.00	90946.00	78229.00	87744.00	76712.00	85891.00	97098.00	76410.00	108792.00	60162.00	100666.00	50868.00	83487.00	63676.00	60076.00	46113.00	59298.00	64850.00	82268.00	99013.00	96574.00	82811.00
C9 O6	41460.00	123849.00	29246.00	96414.00	47250.00	35452.00	37194.00	40342.00	27115.00	52557.00	22431.00	42320.00	44366.00	83984.00	19865.00	69859.00	47378.00	114510.00	15883.00	67432.00	34099.00	74578.00	86148.00	106333.00	58832.00
(3R)-3-isopropenyl-6-oxoheptanoic acid	39756.00	1.00	31743.00	91689.00	76168.00	148122.00	61586.00	204804.00	1.00	194093.00	1.00	209996.00	329635.00	212541.00	171085.00	34380.00	254371.00	206837.00	78732.00	95813.00	97377.00	181648.00	1.00	317117.00	145855.00
C14 H13 N6 O11 S	120510.00	84516.00	97515.00	114027.00	103066.00	133963.00	121530.00	126694.00	88468.00	151557.00	94163.00	133149.00	99822.00	132198.00	120714.00	130428.00	130732.00	142417.00	91032.00	118552.00	112414.00	128404.00	58540.00	110805.00	130812.00
Glu Trp Ile Esi- 4.836999	1.00	106957.00	1.00	67005.00	14908.00	1.00	1.00	1.00	14582.00	1.00	22712.00	16402.00	1.00	17636.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	16114.00	40739.00	60762.00	1.00
C21 H8 N9 O2	43245.00	1.00	42334.00	73893.00	64201.00	65279.00	26944.00	72458.00	59152.00	60618.00	51187.00	74329.00	44512.00	48395.00	43369.00	70483.00	89227.00	88041.00	36477.00	61922.00	94544.00	60327.00	58075.00	56679.00	54319.00
Aristolochic Acid	34761.00	59781.00	33906.00	104269.00	69095.00	48352.00	62061.00	53542.00	68862.00	76900.00	56590.00	89488.00	35583.00	83933.00	37133.00	61124.00	48509.00	44038.00	28859.00	45261.00	48889.00	67076.00	81702.00	97816.00	67371.00
Alpha-N-Phenylacetyl-L-glutamine Esi- 2.2509997	1.00	41010.00	1.00	92140.00	35713.00	25894.00	40533.00	28536.00	20018.00	32904.00	13667.00	38690.00	19611.00	43249.00	21795.00	21125.00	33044.00	18527.00	1.00	22692.00	1.00	36157.00	21030.00	61129.00	25013.00
Mesquitol-4alpha-ol 8-methyl ether	1.00	196019.00	1.00	74319.00	46183.00	1.00	24312.00	28652.00	43085.00	40995.00	23103.00	31803.00	1.00	49685.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	37517.00	86966.00	106613.00	28765.00
C15 H6 N6 O7 S	1.00	101977.00	11794.00	78056.00	17902.00	13699.00	1.00	19319.00	23201.00	22391.00	20474.00	17232.00	19893.00	19679.00	1.00	1.00	13979.00	18490.00	1.00	12346.00	1.00	16905.00	1.00	25865.00	1.00
Pretetramid	40930.00	103479.00	42907.00	103873.00	72312.00	32106.00	53806.00	43679.00	65626.00	55936.00	41311.00	62894.00	21131.00	55179.00	28743.00	27447.00	48963.00	37107.00	19877.00	33690.00	38042.00	41109.00	77725.00	25682.00	20267.00
C11 H14 N4 O3	13459.00	98226.00	13149.00	96401.00	34436.00	14273.00	24109.00	21301.00	30163.00	34022.00	38438.00	33716.00	1.00	37573.00	15641.00	14257.00	20508.00	24029.00	1.00	21741.00	19979.00	32231.00	54129.00	61792.00	24556.00
C20 H2 N2 O6	91011.00	40009.00	81796.00	74267.00	99310.00	25517.00	80391.00	30173.00	72473.00	33071.00	68006.00	42912.00	71106.00	47201.00	60448.00	38014.00	45966.00	35180.00	22774.00	23339.00	33836.00	32489.00	47850.00	47070.00	32807.00
C7 H13 N O5 S	1.00	90571.00	1.00	58273.00	21823.00	1.00	12297.00	14997.00	12682.00	27167.00	1.00	23170.00	1.00	26227.00	1.00	1.00	12016.00	19985.00	1.00	12611.00	11390.00	18189.00	38004.00	39403.00	13311.00
5(S),6(R)-7-trihydroxymethyl Heptanoate	21903.00	88171.00	26050.00	93512.00	43791.00	15350.00	23098.00	26687.00	32471.00	54923.00	27264.00	51987.00	1.00	53129.00	26688.00	21806.00	75132.00	36211.00	1.00	30214.00	34053.00	36779.00	69840.00	131531.00	29172.00
C11 H14 N10 O S2	58530.00	645291.00	72919.00	195108.00	73115.00	1.00	32602.00	110101.00	100541.00	163878.00	37896.00	157962.00	83073.00	61177.00	1.00	99410.00	82373.00	132339.00	21742.00	103028.00	38597.00	150718.00	134939.00	294442.00	140559.00
3-butyrl propionic acid Esi- 1.3030001	58301.00	188229.00	63578.00	190609.00	122462.00	52835.00	81778.00	70564.00	226810.00	81996.00	155980.00	21198.00	48903.00	99392.00	38181.00	65875.00	159158.00	77670.00	32046.00	59762.00	92968.00	67844.00	185617.00	171230.00	77799.00
4-hydroxy enanthoic acid	62887.00	88844.00	47780.00	104759.00	64424.00	30738.00	32395.00	79171.00	36881.00	48375.00	28951.00	34766.00	54763.00	40729.00	51390.00	72440.00	63447.00	102562.00	1.00	77492.00	56527.00	80553.00	51416.00	159884.00	53162.00
C28 H23 N2 O8	1.00	89087.00	1.00	58223.00	16247.00	1.00	12089.00	1.00	14915.00	1.00	19151.00	14484.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	16224.00	1.00	71306.00	1.00	1.00
C25 H40 N3 O9	11772.00	71439.00	1.00	134335.00	25151.00	12734.00	1.00	15117.00	1.00	18678.00	1.00	1.00	1.00	12664.00	1.00	12696.00	10740.00	17630.00	1.00	1.00	1.00	17059.00	16885.00	29620.00	1.00
Ethosuximide M7 Esi- 2.8709996	37628.00	68078.00	28148.00	18658.00	50994.00	15919.00	33268.00	23823.00	75384.00	28936.00	89638.00	25414.00	37060.00	27499.00	26801.00	1.00	28301.00	1.00	1.00	1.00	14966.00	1.00	39193.00	31963.00	1.00
C8 H4 N3 O5 Esi- 1.3510003	1.00	40254.00	10297.00	47069.00	28029.00	27532.00	14380.00	70255.00	24272.00	97412.00	24923.00	113557.00	1.00	146746.00	10652.00	82878.00	12910.00	127243.00	1.00	111715.00	13100.00	142663.00	21317.00	244651.00	119638.00
epi-4'-hydroxyjasmonic acid Esi- 2.0439994	81507.00	178997.00	153220.00	120561.00	245241.00	111582.00	89226.00	162321.00	130305.00	206958.00	238013.00	165576.00	234619.00	140860.00	171081.00	102439.00	262390.00	158051.00	102314.00	81419.00	148040.00	182506.00	40417.00	221880.00	131296.00
2-Methylenebutan-1-ol	54337.00	43385.00	50965.00	209931.00	84265.00	60094.00	55021.00	81423.00	52777.00	97270.00	31827.00	91125.00	62096.00	82160.00	55510.00	78040.00	69333.00	105679.00	1.00	82922.00	60672.00	95927.00	55914.00	124380.00	76482.00
C14 H N2 O5	137166.00	50278.00	98117.00	67972.00	109746.00	44201.00	105077.00	44186.00	91045.00	44375.00	76983.00	50807.00	84151.00	50835.00	73338.00	45774.00	49262.00	37967.00	28626.00	28649.00	27329.00	33084.00	37545.00	34743.00	30448.00
4,4'-dinitrostilbene Esi- 2.316001	195247.00	92355.00	220276.00	200508.00	213478.00	72105.00	208921.00	153576.00	245490.00	135171.00	152315.00	138789.00	100514.00	200315.00	90397.00	74442.00	131519.00	102249.00	31829.00	102636.00	118325.00	209107.00	54127.00	131698.00	98302.00
1H-Imidazole-1-acetic acid	43712.00	110698.00	25884.00	75273.00	69721.00	40302.00	48799.00	44172.00	48131.00	65322.00	21580.00	47500.00	39759.00	51342.00	31314.00	31230.00	49451.00	48717.00	16279.00	32398.00	40468.00	39501.00	52268.00	52221.00	37748.00
C13 H22 O4	74056.00	169363.00	69521.00	154811.00	103749.00	54652.00	104634.00	88743.00	202620.00	213808.00	150455.00	134372.00	135905.00	171299.00	140094.00	94436.00	183549.00	190080.00	96420.00	148896.00	50818.00	133000.00	125222.00	282005.00	84534.00
C6 H12 O8 S	1.00	932896.00	55215.00	293256.00	1.00	27691.00	1.00	28003.00	60114.00	40109.00	61385.00	46216.00	85782.00	36335.00	97444.00	18832.00	167939.00	1.00	48505.00	1.00	112269.00	24395.00	99684.00	70049.00	19740.00
C18 H21 N O11	17233.00	40731.00	19013.00	99041.00	49152.00	23386.00	32572.00	34036.00	46646.00	63940.00	42263.00	47602.00	14089.00	59548.00	17643.00	20432.00	35518.00	38466.00	10917.00	29203.00	28326.00	47129.00	78118.00	97513.00	33733.00
C11 H10 N8 O3	1.00	99178.00	1.00	35096.00	1.00	11097.00	36842.00	12282.00	53065.00	25718.00	72629.00	23575.00	1.00	61600.00	1.00	14520.00	15242.00	9792.00	1.00	23706.00	27724.00	56476.00	98528.00	23892.00	18673.00
C11 H7 N8 O4 S2	13988.00	65566.00	23090.00	57784.00	52996.00	17689.00	31767.00	24663.00	22122.00	25859.00	25312.00	48893.00	12600.00	51465.00	22002.00	32349.00	74907.00	26472.00	74661.00	28717.00	95893.00	42263.00	102777.00	70107.00	35113.00
L-beta-aspartyl-L-phenylalanine Esi- 5.651998	14635.00	105763.00	13014.00	81310.00	15400.00	13499.00	14812.00	20230.00	20332.00	32618.00	26640.00	35153.00	12719.00	46587.00	18630.00	20922.00	23148.00	20615.00	15244.00	21910.00	25944.00	31506.00	61332.00	55400.00	27144.00
epi-4'-hydroxyjasmonic acid Esi- 1.4519998	414583.00	1.00	271483.00	1.00	406524.00	210250.00	245124.00	168843.00	260558.00	195701.00	132401.00	142060.00	399147.00	146985.00	370205.00	143132.00	384837.00	268575.00	169725.00	159153.00	185582.00	173673.00	312984.00	245173.00	127773.00
Phenylephrine 3-O-sulfate Esi- 1.7770003	1.00	31512.00	1.00	1.00	1.00	20125.00	1.00	44656.00	1.00	52919.00	1.00	57530.00	38517.00	62335.00	19782.00	32283.00	18861.00	58694.00	1.00	49736.00	50492.00	63274.00	106251.00	95706.00	47497.00
(+)-2,5-epi Goniothalesdiol	1.00	85377.00	1.00	91099.00	30542.00	32806.00	28532.00	52757.00	51141.00	47436.00	1.00	55559.00	1.00	69007.00	23133.00	48210.00	22932.00	50792.00	1.00	57780.00	26774.00	56346.00	123470.00	105496.00	50016.00
C28 H41 N8 O5 S	71214.00	126704.00	83520.00	1.00	108666.00	69283.00	104182.00	58138.00	139556.00	68769.00	125242.00	69133.00	53769.00	70404.00	67439.00	37737.00	53229.00	69139.00	39337.00	94700.00	44689.00	1.00	116949.00	96851.00	46629.00
Kanamycin C	25003.00	42092.00	23929.00	23793.00	45837.00	42621.00	39586.00	62220.00	63209.00	66557.00	23315.00	94442.00	27638.00	91410.00	45017.00	56276.00	81053.00	77659.00	46833.00	73156.00	64099.00	88631.00	72970.00	117518.00	87895.00
Ethidimuron Esi- 3.1630013 :13	106495.00	48222.00	106841.00	52149.00	75091.00	282833.00	86449.00	248924.00	83592.00	215152.00	84471.00	229433.00	111875.00	233995.00	108433.00	274302.00	100753.00	235891.00	308412.00	264322.00	226766.00	230855.00	61090.00	188348.00	254461.00
C12 H14 N O5 S	78860.00	53183.00	70967.00	91695.00	111108.00	78719.00	64030.00	95349.00	85440.00	87569.00	68196.00	93921.00	81538.00	80715.00	74032.00	67228.00	85852.00	91389.00	43305.00	88775.00	87230.00	92891.00	95187.00	87128.00	80288.00
N2-Methylguanine Esi- 3.5049994	28668.00	44413.00	28990.00	96434.00	55202.00	26070.00	37112.00	41129.00	32464.00	78863.00	36669.00	39596.00	29072.00	40321.00	29005.00	43971.00	41584.00	37110.00	10762.00	58057.00	27116.00	79680.00	38574.00	59219.00	42745.00
Leucocyanidin	17750.00	97614.00	17523.00	76717.00	171117.00	17356.00	24307.00	23912.00	30150.00	36532.00	29075.00	29035.00	1.00	27078.00	1.00	13480.00	33049.00	35902.00	1.00	17458.00	23378.00	28626.00	52196.00	50368.00	19267.00
2-Naphthalenesulfonic acid Esi- 1.0940001	67762.00	46448.00	128540.00	91033.00	34267.00	78474.00	26231.00	135560.00	49544.00	93053.00	105683.00	60945.00	86544.00	14441.00	36364.00	23572.00	52505.00	15852.00	35487.00	52482.00	61077.00	60009.00	90483.00	33094.00	61188.00
C6 H3 N3 O4 S	58701.00	84745.00	44710.00	75862.00	55130.00	48338.00	55115.00	51609.00	58379.00	54272.00	51530.00	46349.00	30661.00	42590.00	29603.00	30853.00	33706.00	34892.00	19619.00	31973.00	27357.00	34785.00	36558.00	40818.00	27118.00
C6 H7 N O11	108895.00	41612.00	84762.00	49852.00	78183.00	108795.00	98385.00	96849.00	81274.00	83217.00	81462.00	84331.00	92640.00	82209.00	109177.00	121206.00	98444.00	104875.00	80642.00	98811.00	99736.00	90210.00	44676.00	62834.00	95220.00
C12 H3 N3 O4	56493.00	73965.00	48848.00	112677.00	58466.00	65306.00	49744.00	94943.00	49858.00	103306.00	57730.00	109306.00	43107.00	108132.00	55389.00	87211.00	91795.00	87639.00	55442.00	85526.00	72669.00	97939.00	75271.00	99364.00	97270.00
C28 H34 N11 O7 S	1.00	101694.00	1.00	89202.00	28755.00	14924.00	21720.00	24661.00	21529.00	31747.00	28328.00	30250.00	1.00	33401.00	1.00	14181.00	23192.00	23344.00	1.00	17073.00	15186.00	26650.00	29264.00	51208.00	20080.00
C20 H5 N3 O6	1.00	1.00	1.00	14995.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	13840.00	1.00	13911.00	1.00	10946.00	1.00	11252.00	1.00	1.00	1.00	15892.00	13416.00	16499.00	1.00
Alteichin	1.00	1125568.00	1.00	445384.00	131937.00	14354.00	75191.00	100244.00	83027.00	119747.00	31917.00	148309.00	16054.00	41620.00	27692.00	43134.00	130904.00	102544.00	1.00	44373.00	62812.00	170705.00	502207.00	314025.00	74452.00
C11 H N3 O9 S	23187.00	25194.00	1.00	30138.00	20080.00	24401.00	65020.00	35911.00	57535.00	52570.00	17607.00	51862.00	56246.00	60224.00	60384.00	27424.00	94424.00	45244.00	18563.00	41814.00	24629.00	48446.00	28864.00	93411.00	40778.00
C9 H15 O10 S	13224.00	55772.00	14988.00	24724.00	9226.00	18484.00	14888.00	30117.00	13635.00	45993.00	14680.00	56813.00	53176.00	73118.00	17988.00	26665.00	1.00	51720.00	11997.00	36657.00	44467.00	61215.00	98444.00	92576.00	54225.00
C4 H2 O9	34087.00	1.00	24048.00	1.00	16253.00	1.00	1.00	1.00	103422.00	1.00	29116.00	1.00	12516.00	1.00	11761.00	1.00	1.00	1.00	14110.00	1.00	11767.00	1.00	1.00	1.00	1.00
Beta-Propiolactone	27252.00	108404.00	27147.00	94056.00	37424.00	25359.00	45774.00	32466.00	71414.00	38668.00	40328.00	40445.00	28627.00	42906.00	26577.00	24360.00	38793.00	38997.00	15919.00	29408.00	25481.00	39881.00	67741.00	66383.00	28749.00
Luteolin 7,3'-dimethyl ether 5-glucoside Esi- 3.4710004	171516.00	943941.00	164228.00	737953.00	355305.00	166274.00	194025.00	76104.00	71912.00	76293.00	79522.00	212725.00	163456.00	58176.00	175685.00	81478.00	55975.00	107504.00	96964.00	20044.00	271018.00	96129.00	339553.00	253776.00	96593.00
Mascaroside	79281.00	96576.00	59052.00	126701.00	86479.00	95241.00	92189.00	111178.00	61929.00	93259.00	64937.00	92576.00	48523.00	127585.00	75724.00	82878.00	107470.00	95668.00	37907.00	76289.00	81136.00	91297.00	54618.00	97981.00	87193.00
C21 H11 N11 O3 S	1.00	85728.00	1.00	61073.00	13968.00	1.00	13374.00	14060.00	9610.00	19465.00	11475.00	18414.00	1.00	24434.00	1.00	1.00	14106.00	14997.00	1.00	9426.00	1.00	17002.00	9664.00	29952.00	12032.00
C21 H20 N10 O2	22997.00	56213.00	25882.00	93466.00	47127.00	25913.00	18094.00	39124.00	26806.00	46726.00	19950.00	45443.00	18996.00	32883.00	23593.00	30751.00	50568.00	51330.00	14513.00	28100.00	25789.00	45091.00	42532.00	72609.00	34475.00
C9 H9 N5 O7 Esi- 4.9459996	1.00	93828.00	1.00	87533.00	15968.00	1.00	12024.00	1.00	26825.00	1.00	33362.00	1.00	1.00	1.00	1.00	1.00	11691.00	1.00	1.00	1.00	1.00	1.00	46443.00	1.00	1.00
2-aminomuconic acid semialdehyde	18742.00	71627.00	18866.00	85215.00	33327.00	20423.00	23259.00	26767.00	27707.00	32008.00	21184.00	30731.00	18168.00	33401.00	20991.00	17807.00	32998.00	26128.00	10793.00	22850.00	23489.00	26549.00	51254.00	45692.00	21577.00
His Glu His	1.00	35392.00	1.00	85909.00	17522.00	1.00	1.00	9435.00	13270.00	21664.00	11649.00	15203.00	1.00	18498.00	1.00	1.00	9363.00	1.00	1.00	8963.00	1.00	13932.00	32887.00	39226.00	1.00
C13 H O12	24316.00	29838.00	1.00	32831.00	20765.00	23638.00	66270.00	36698.00	62874.00	53882.00	19389.00	57461.00	54788.00	58453.00	63039.00	28301.00	95408.00	46089.00	19474.00	39967.00	25915.00	50911.00	31887.00	92328.00	41263.00
C17 H25 N7 O6 S	60766.00	41735.00	69042.00	68332.00	85192.00	70725.00	70236.00	58878.00	52760.00	50947.00	48129.00	39324.00	57693.00	25339.00	60016.00	32578.00	50382.00	42715.00	30132.00	32361.00	44411.00	30984.00	46460.00	21327.00	22738.00
C15 H6 N O3	39938.00	435882.00	31434.00	263248.00	66338.00	66986.00	52932.00	37782.00	65673.00	47154.00	74188.00	57893.00	38761.00	56370.00	38746.00	41457.00	49535.00	49560.00	26588.00	34526.00	56319.00	44777.00	340075.00	80410.00	40343.00
C31 H27 N6 O3	155475.00	117905.00	127939.00	319329.00	156255.00	201264.00	370053.00	206031.00	197031.00	213987.00	267400.00	229004.00	120395.00	254669.00	162949.00	192670.00	187575.00	198169.00	114695.00	186375.00	218178.00	208104.00	327313.00	197949.00	209596.00
C24 H36 N12 O3 S	67067.00	68129.00	63195.00	105467.00	100923.00	72604.00	66696.00	82957.00	70485.00	76826.00	67204.00	78249.00	64893.00	71436.00	63165.00	58899.00	74184.00	80200.00	35923.00	69372.00	71409.00	77305.00	90961.00	77682.00	69372.00
4-Methyl-L-glutamate Esi- 5.7169995	23025.00	80300.00	23443.00	95773.00	35662.00	22365.00	37471.00	32594.00	43039.00	44494.00	47407.00	47671.00	24437.00	60385.00	21108.00	26474.00	36409.00	34885.00	17165.00	35678.00	26666.00	47557.00	71775.00	82657.00	38280.00
C19 H25 N8 O5 S2	20460.00	20841.00	27575.00	16968.00	23804.00	1.00	23608.00	1.00	26387.00	1.00	32945.00	8791.00	20618.00	1.00	16407.00	9067.00	14674.00	10290.00	10318.00	1.00	15274.00	1.00	18930.00	1.00	1.00
C8 H2 N4 O5	91339.00	421490.00	164537.00	277598.00	752994.00	73177.00	502785.00	89372.00	456042.00	113176.00	255724.00	90002.00	138535.00	122865.00	107488.00	73689.00	98535.00	71229.00	78271.00	75996.00	128539.00	92131.00	189934.00	166647.00	62744.00
4-Ketoretinoic acid glucuronide	1.00	94172.00	1.00	43978.00	1.00	1.00	1.00	1.00	1.00	21347.00	1.00	33032.00	1.00	46524.00	1.00	21427.00	41439.00	20971.00	16358.00	1.00	33506.00	24910.00	78406.00	73181.00	24862.00
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine	25569.00	96356.00	26514.00	54804.00	47752.00	24353.00	33001.00	30126.00	29535.00	40922.00	24911.00	34627.00	35427.00	42159.00	42202.00	27332.00	70280.00	32465.00	24635.00	27467.00	35824.00	33231.00	51404.00	52667.00	31773.00
2-(beta-D-Glucosyl)-sn-glycerol Esi- 1.7919999	50947.00	118187.00	57622.00	77739.00	19789.00	55716.00	36924.00	60235.00	46841.00	87466.00	26339.00	92457.00	80117.00	103036.00	73665.00	100976.00	100185.00	192431.00	34637.00	128864.00	98586.00	153829.00	128249.00	150672.00	63974.00
C4 H2 N3 O S	1.00	93612.00	12060.00	123073.00	9724.00	1.00	25364.00	10147.00	34382.00	15584.00	37818.00	18980.00	1.00	35055.00	1.00	10277.00	21032.00	1.00	14279.00	1.00	15455.00	17427.00	82630.00	41486.00	10910.00
C26 H20 N5	46100.00	185941.00	54085.00	75180.00	102761.00	45996.00	66617.00	73569.00	71991.00	88017.00	71176.00	54727.00	35608.00	95615.00	34736.00	48312.00	61772.00	78639.00	1.00	66983.00	48592.00	106843.00	136743.00	165147.00	66166.00
C8 H9 N O8 S2	9732.00	79265.00	18271.00	45151.00	33377.00	18640.00	24119.00	22125.00	23476.00	28444.00	21970.00	31749.00	17732.00	46155.00	20704.00	33797.00	49228.00	34290.00	26338.00	25880.00	49296.00	30317.00	85063.00	48432.00	32099.00
Postin	147993.00	46638.00	226245.00	61712.00	129029.00	336911.00	94477.00	100060.00	67010.00	80529.00	108395.00	77257.00	67754.00	167109.00	114139.00	274468.00	274709.00	128918.00	135136.00	285678.00	160186.00	72384.00	57592.00	59089.00	77294.00
Cimifugin	1.00	176730.00	37515.00	89512.00	73573.00	1.00	49572.00	33920.00	65921.00	40905.00	44016.00	57480.00	30434.00	52064.00	26623.00	27498.00	59016.00	33750.00	33543.00	20040.00	44134.00	42945.00	146018.00	162187.00	42077.00
C11 H4 N4 O11	1.00	95447.00	1.00	60038.00	1.00	1.00	1.00	1.00	1.00	1.00	18539.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	94900.00	1.00	1.00
C9 H18 O4	22956.00	72677.00	20526.00	93451.00	21827.00	30044.00	79830.00	43610.00	92419.00	58005.00	36066.00	66957.00	42728.00	61596.00	39754.00	40336.00	70897.00	48834.00	22449.00	42689.00	23875.00	58707.00	46413.00	124855.00	45297.00
CAY10625	39595.00	41608.00	31587.00	266387.00	67421.00	40571.00	48870.00	59136.00	67925.00	70455.00	52584.00	69853.00	30030.00	37087.00	31223.00	32831.00	47422.00	72070.00	1.00	47352.00	37066.00	73240.00	102670.00	59974.00	50935.00
Hydroquinone disulfate	27316.00	54319.00	23387.00	71413.00	158401.00	9586.00	101113.00	30107.00	17743.00	42768.00	125523.00	48843.00	56126.00	53629.00	15006.00	31660.00	37381.00	27322.00	43121.00	31908.00	70499.00	45829.00	80771.00	75938.00	37859.00
Pro Asp Asp	1.00	84826.00	1.00	43559.00	18152.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	19622.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	19304.00	30415.00	1.00
C6 H9 N4 O3	1.00	1.00	1.00	126614.00	61624.00	1.00	1.00	74195.00	1.00	57693.00	208885.00	48915.00	1.00	58442.00	1.00	22440.00	56461.00	1.00	25491.00	46253.00	1.00	53183.00	32942.00	39267.00	61712.00
SC-514	17773.00	69854.00	16142.00	89612.00	38932.00	18074.00	22200.00	27676.00	36882.00	38397.00	40678.00	27686.00	16344.00	25428.00	18727.00	1.00	28822.00	1.00	1.00	1.00	19257.00	1.00	51639.00	19905.00	1.00
Ergocornine	60631.00	501329.00	59675.00	229714.00	95024.00	37019.00	63683.00	55391.00	89959.00	85833.00	87804.00	82090.00	49403.00	93716.00	44045.00	40615.00	69428.00	53096.00	1.00	34474.00	49575.00	54733.00	128563.00	127377.00	48442.00
Tiaprofenic acid	81958.00	1789501.00	116514.00	1429799.00	491562.00	241416.00	248517.00	313484.00	361005.00	173343.00	76219.00	457203.00	49764.00	540359.00	145457.00	91090.00	239254.00	332783.00	25056.00	173456.00	211183.00	252711.00	557833.00	978435.00	218383.00
Nivalenol in acetonitrile Esi- 0.85899997	1.00	1.00	1.00	23399.00	1.00	1.00	66110.00	19509.00	63479.00	53064.00	1.00	65144.00	1.00	57397.00	13998.00	28630.00	36289.00	21261.00	1.00	96275.00	17850.00	56782.00	11226.00	62333.00	47035.00
C10 H20 O5	29527.00	54853.00	27920.00	72410.00	31498.00	36473.00	36527.00	50351.00	54857.00	70888.00	19831.00	81454.00	44349.00	73330.00	52824.00	22774.00	103226.00	62271.00	25376.00	58010.00	30532.00	64935.00	42988.00	161613.00	57220.00
Fenoprofen	9496.00	55769.00	19320.00	110190.00	35536.00	11710.00	10878.00	12796.00	19394.00	12253.00	1.00	10829.00	1.00	13449.00	1.00	10815.00	1.00	11499.00	1.00	1.00	1.00	11177.00	35788.00	28247.00	1.00
Dihydrocalythropsin	149357.00	288105.00	108495.00	225389.00	290839.00	21175.00	124346.00	44850.00	134861.00	50610.00	60230.00	86272.00	18739.00	81680.00	35671.00	41150.00	51301.00	47421.00	12246.00	44626.00	46362.00	72298.00	193154.00	166301.00	55928.00
Bisindolylmaleimide I	43191.00	108474.00	50533.00	186343.00	88471.00	53028.00	54703.00	66238.00	46153.00	70420.00	47581.00	59405.00	37917.00	63610.00	43277.00	48818.00	56114.00	71132.00	21991.00	57765.00	32461.00	73535.00	77798.00	100609.00	51058.00
C7 H3 O10 S2	86338.00	1.00	46115.00	1.00	1.00	69909.00	111035.00	86774.00	146814.00	1.00	127684.00	49528.00	61870.00	185182.00	79450.00	76927.00	78656.00	1.00	37212.00	36131.00	49299.00	42942.00	66203.00	73715.00	103864.00
2',4',alpha-Trihydroxy-4-methoxydihydrochalcone Esi- 2.5180001	273079.00	520984.00	556254.00	77727.00	563397.00	16014.00	227794.00	35230.00	348674.00	47147.00	17441.00	41755.00	113349.00	60496.00	19888.00	28085.00	166017.00	38675.00	1.00	36332.00	45893.00	50218.00	75527.00	97224.00	41421.00
C17 H2 N2 O3	30763.00	19086.00	23346.00	30765.00	54687.00	21476.00	21571.00	19928.00	18117.00	27293.00	14011.00	16277.00	15268.00	13023.00	13349.00	10129.00	11957.00	34060.00	16446.00	1.00	1.00	1.00	1.00	15338.00	1.00
C9 H4 N5 O2 S	1.00	113393.00	1.00	53058.00	22066.00	13729.00	40756.00	1.00	61721.00	11493.00	57884.00	1.00	1.00	1.00	1.00	1.00	18149.00	1.00	1.00	1.00	28537.00	1.00	44224.00	1.00	1.00
Sulfoacetaldehyde Esi- 1.09	50450.00	459783.00	80329.00	338084.00	131713.00	34826.00	75992.00	100260.00	115318.00	118068.00	74485.00	96591.00	40865.00	137194.00	42559.00	81450.00	82155.00	113098.00	23382.00	69950.00	61288.00	79423.00	74372.00	189819.00	78180.00
Tyr Thr	38257.00	59177.00	38457.00	55851.00	1.00	34984.00	28399.00	49615.00	56648.00	72893.00	34243.00	76661.00	42746.00	57639.00	41775.00	37680.00	94895.00	51071.00	24592.00	52380.00	32254.00	60140.00	41390.00	96447.00	52588.00
C5 H4 O8	20928.00	766925.00	292706.00	72115.00	554213.00	128155.00	446349.00	25342.00	353693.00	35128.00	551526.00	51870.00	285967.00	54177.00	232237.00	31634.00	263276.00	189165.00	46685.00	156782.00	62990.00	41349.00	640366.00	106982.00	36057.00
3-Sulfomuconate Esi- 1.0830001	36020.00	15296.00	29892.00	17146.00	65649.00	25954.00	23626.00	28796.00	23997.00	33426.00	14926.00	11837.00	46254.00	11735.00	44396.00	15606.00	532723.00	30156.00	43233.00	9852.00	22589.00	135987.00	518235.00	252098.00	92332.00
8-nonynoic acid Esi- 1.2789997	589428.00	1062435.00	414209.00	2100823.00	791235.00	454905.00	830082.00	495335.00	843699.00	701944.00	459341.00	702009.00	434811.00	767560.00	440929.00	390341.00	755076.00	630407.00	365488.00	531569.00	650705.00	692847.00	409702.00	1085227.00	508803.00
His Asp	30939.00	529236.00	29208.00	111284.00	73169.00	22778.00	46663.00	33978.00	54079.00	52742.00	50936.00	44285.00	14019.00	55485.00	24717.00	21291.00	46391.00	37429.00	20620.00	28590.00	38144.00	43191.00	80119.00	76113.00	32721.00
methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoate	49860.00	141940.00	66567.00	73094.00	95936.00	1.00	47742.00	1.00	22467.00	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	110092.00	1.00	1.00
Diphenylcarbazide Esi- 1.2380002	158152.00	89291.00	90716.00	194892.00	253036.00	69439.00	107077.00	121408.00	102205.00	187510.00	71938.00	211828.00	43214.00	197446.00	35021.00	103839.00	82258.00	146402.00	38151.00	147559.00	59554.00	186985.00	85257.00	272620.00	151583.00
2-Hydroxy-2,4-pentadienoate Esi- 2.714	114335.00	1.00	114532.00	1.00	139405.00	90603.00	1.00	115410.00	144615.00	102264.00	1.00	133678.00	88296.00	186401.00	97737.00	90137.00	139410.00	1.00	64572.00	113795.00	94557.00	136601.00	1.00	191449.00	114320.00
Omeprazole sulfide	1.00	56189.00	1.00	32452.00	34472.00	32730.00	24025.00	47092.00	29534.00	72058.00	1.00	66536.00	24981.00	68839.00	38363.00	33979.00	62627.00	65307.00	1.00	68185.00	17499.00	64260.00	35457.00	100819.00	53515.00
Orsellinic Acid, Ethyl Ester Esi- 1.3269998	66291.00	200218.00	57179.00	358779.00	79223.00	78200.00	86953.00	39773.00	90615.00	35771.00	60569.00	335365.00	80081.00	127325.00	73581.00	71086.00	491841.00	71270.00	52021.00	336417.00	64270.00	50008.00	157638.00	151384.00	78365.00
7-octenoic acid	1.00	36094.00	1.00	101654.00	1.00	14209.00	1.00	16466.00	1.00	19923.00	1.00	19432.00	1.00	17874.00	1.00	1.00	12091.00	13281.00	1.00	10958.00	1.00	13881.00	34156.00	21969.00	1.00
O-Methylovaliflavanone C	40621.00	62480.00	29463.00	95712.00	49296.00	42418.00	36905.00	41396.00	35128.00	40655.00	48836.00	37385.00	21127.00	35371.00	38223.00	36188.00	33023.00	36973.00	152005.00	27656.00	57235.00	39225.00	40339.00	43156.00	26075.00
C24 H21 N8 O13	1.00	59165.00	1.00	96882.00	39785.00	10780.00	32869.00	13954.00	27827.00	39776.00	19226.00	57286.00	1.00	51295.00	1.00	16182.00	1.00	1.00	1.00	1.00	1.00	21635.00	67198.00	75513.00	18239.00
N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate	1.00	132322.00	1.00	1.00	1.00	1.00	1.00	32455.00	1.00	55787.00	1.00	42967.00	1.00	53452.00	1.00	1.00	1.00	36207.00	1.00	1.00	1.00	38874.00	1.00	115380.00	1.00
Butyric acid Esi- 2.0369995	259748.00	801684.00	236720.00	1496140.00	549404.00	406274.00	274683.00	589564.00	410481.00	717500.00	544371.00	543066.00	270987.00	475686.00	371472.00	321663.00	567491.00	412502.00	209077.00	315339.00	503126.00	172575.00	743965.00	802583.00	405841.00
C13 H8 N	28237.00	62618.00	37224.00	65089.00	32863.00	34411.00	43820.00	39116.00	55673.00	37717.00	73324.00	41086.00	26920.00	35275.00	30265.00	33928.00	36828.00	32855.00	23301.00	31042.00	1.00	39697.00	1.00	57268.00	34862.00
C22 H6 O3	1.00	32379.00	1.00	131562.00	20320.00	29574.00	19224.00	51959.00	25916.00	18486.00	23595.00	35528.00	16623.00	23707.00	20219.00	1.00	1.00	21964.00	16626.00	1.00	26766.00	23048.00	34407.00	18432.00	16178.00
C30 H31 N8 O2	20525.00	217889.00	19267.00	97055.00	44722.00	23844.00	31902.00	44674.00	64882.00	64884.00	31579.00	69457.00	15326.00	74087.00	17128.00	25343.00	32142.00	38378.00	1.00	32155.00	20894.00	47143.00	34522.00	89723.00	25059.00
1-Phenyl-5-mercaptotetrazole Esi- 5.794001	25082.00	13664.00	23181.00	104492.00	45393.00	29704.00	42479.00	38078.00	58784.00	60092.00	75263.00	50237.00	22462.00	41951.00	29014.00	24084.00	35125.00	37253.00	1.00	36786.00	29109.00	50333.00	77863.00	61703.00	39534.00
3-Hydroxynorvaline	52784.00	224327.00	1.00	49755.00	125683.00	1.00	54303.00	28293.00	78412.00	165889.00	29537.00	33710.00	1.00	50173.00	25958.00	1.00	46154.00	27286.00	1.00	26145.00	25533.00	37833.00	51122.00	54197.00	35723.00
2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoic acid Esi- 1.903	311706.00	71800.00	155395.00	1.00	246627.00	33710.00	114116.00	37906.00	122432.00	50526.00	42216.00	59156.00	138035.00	67885.00	139678.00	39802.00	157562.00	47662.00	75461.00	55344.00	182573.00	72279.00	183035.00	106544.00	56662.00
5-O-Methylvisamminol	1.00	127303.00	1.00	18890.00	33428.00	1.00	25683.00	32155.00	60729.00	40950.00	1.00	62053.00	1.00	79857.00	1.00	20947.00	28493.00	36216.00	1.00	24520.00	1.00	58804.00	97712.00	205101.00	41317.00
C12 H5 N6 S	30450.00	27885.00	25819.00	89606.00	44047.00	74410.00	88857.00	60190.00	45494.00	74419.00	27974.00	74459.00	16957.00	52404.00	36428.00	79027.00	52631.00	47438.00	30433.00	60223.00	37964.00	78594.00	34544.00	54136.00	79001.00
C24 H2 N O	96661.00	37552.00	118823.00	25659.00	61272.00	70069.00	1.00	75407.00	79363.00	85296.00	1.00	72048.00	58242.00	90598.00	57140.00	64258.00	62962.00	79063.00	1.00	82670.00	58995.00	84553.00	1.00	76028.00	76513.00
11-tridecynoic acid	65916.00	51621.00	56915.00	145969.00	94382.00	62487.00	39517.00	50473.00	46379.00	68776.00	23214.00	65203.00	49228.00	55701.00	49768.00	70841.00	69300.00	111594.00	24195.00	69192.00	59809.00	79161.00	26407.00	89326.00	68284.00
5-Sulfosalicylic acid Esi- 1.2110002	1.00	45228.00	33378.00	43469.00	36944.00	59141.00	1.00	123359.00	45537.00	24632.00	74872.00	13198.00	1.00	26516.00	1.00	24608.00	1.00	24960.00	1.00	18128.00	32273.00	31170.00	22008.00	41864.00	19675.00
Furfural diethyl acetal	73801.00	1.00	31344.00	1.00	1.00	33967.00	59847.00	38535.00	52967.00	48819.00	1.00	35709.00	40143.00	39525.00	33651.00	27367.00	53580.00	41547.00	14389.00	35496.00	37882.00	77871.00	31045.00	67173.00	28842.00
C22 H14 N O6	119030.00	126224.00	113417.00	147419.00	130197.00	68008.00	119878.00	70283.00	126445.00	81589.00	129453.00	84618.00	108260.00	95268.00	95009.00	77105.00	86515.00	73307.00	71886.00	68593.00	81583.00	78727.00	116971.00	101997.00	72550.00
C9 H5 N4 O6 S	31474.00	50406.00	22030.00	36652.00	64312.00	33389.00	55010.00	24469.00	64573.00	26562.00	49176.00	46958.00	23714.00	89979.00	21041.00	38031.00	34759.00	1.00	16780.00	24179.00	30607.00	37923.00	33468.00	58662.00	51806.00
C21 H4 N O4	61058.00	42877.00	92454.00	40004.00	51651.00	1.00	25792.00	1.00	17476.00	1.00	17996.00	1.00	1.00	1.00	46761.00	1.00	62296.00	1.00	46110.00	1.00	53680.00	1.00	116494.00	1.00	1.00
C28 H40 N7 O11 S	1.00	90285.00	1.00	80770.00	25453.00	12151.00	20819.00	21091.00	20300.00	25182.00	23807.00	25642.00	1.00	29671.00	1.00	1.00	19290.00	19658.00	1.00	15010.00	12846.00	23062.00	26073.00	44729.00	15032.00
C28 H12 N5 O11	1.00	1.00	1.00	1.00	1.00	12353.00	1.00	1.00	1.00	24648.00	1.00	19548.00	1.00	31567.00	1.00	1.00	1.00	1.00	1.00	15709.00	1.00	27797.00	1.00	80930.00	13591.00
N-Acetylgalactosamine 4-sulfate Esi- 1.37	120551.00	8076797.00	497248.00	818042.00	291214.00	157422.00	211239.00	206323.00	276698.00	1245101.00	311183.00	1103500.00	103006.00	335286.00	104333.00	476082.00	204649.00	781311.00	64404.00	151164.00	137600.00	226066.00	452193.00	2272503.00	187906.00
Bisindolylmaleimide I Esi- 0.948	43191.00	111151.00	50533.00	185628.00	88471.00	53028.00	54703.00	66240.00	46153.00	70126.00	47581.00	59405.00	37917.00	63610.00	43277.00	48818.00	56114.00	71132.00	21991.00	56019.00	32461.00	72322.00	77798.00	100199.00	51058.00
C9 H11 N O3 S	29578.00	61040.00	1.00	91676.00	58585.00	48422.00	47430.00	36715.00	26966.00	78676.00	40309.00	58638.00	25526.00	73855.00	37789.00	29263.00	61849.00	70828.00	1.00	54421.00	34524.00	77646.00	31872.00	103599.00	63359.00
C10 H4 O6 S	67099.00	223738.00	51527.00	228750.00	85331.00	50601.00	68251.00	82176.00	82359.00	85509.00	71870.00	105132.00	45206.00	111279.00	62226.00	66907.00	96385.00	72497.00	61480.00	64496.00	89562.00	82878.00	135421.00	112504.00	66540.00
C9 H11 O7	28916.00	56556.00	34353.00	58623.00	50211.00	30020.00	30021.00	46477.00	46145.00	54842.00	34153.00	61841.00	24804.00	59157.00	31230.00	27877.00	54312.00	42444.00	15327.00	41220.00	39387.00	56222.00	59878.00	89294.00	42112.00
C8 H2 N O7	1.00	92650.00	1.00	74353.00	25811.00	1.00	66847.00	1.00	73682.00	23173.00	41302.00	36447.00	1.00	36513.00	1.00	1.00	1.00	1.00	43780.00	23918.00	35889.00	27958.00	98054.00	1.00	35844.00
?-vinyl acrylic acid	1.00	435300.00	70526.00	166492.00	100879.00	1.00	1.00	66974.00	1.00	90645.00	80952.00	97448.00	1.00	95776.00	45731.00	50775.00	104550.00	1.00	1.00	71500.00	84624.00	91723.00	140072.00	156613.00	71037.00
C14 H3 N2 O2 S	1.00	68122.00	1.00	76661.00	1.00	1.00	1.00	1.00	1.00	11681.00	11657.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	26158.00	17556.00	1.00
Trp Trp Phe	1.00	40206.00	1.00	53111.00	1.00	1.00	1.00	1.00	1.00	16709.00	1.00	26219.00	1.00	32736.00	1.00	1.00	18983.00	1.00	1.00	1.00	1.00	23535.00	97361.00	70650.00	16152.00
C5 H O6 S Esi- 1.09	81793.00	75454.00	55392.00	160101.00	102556.00	46507.00	53188.00	48081.00	95220.00	99670.00	49654.00	96368.00	92295.00	104185.00	29614.00	40478.00	98139.00	36591.00	60554.00	97155.00	70154.00	42291.00	205514.00	98751.00	106163.00
Ferimzone	60216.00	239453.00	109610.00	402935.00	228918.00	97598.00	186693.00	223847.00	105619.00	131656.00	75518.00	249023.00	46896.00	92605.00	70842.00	122968.00	129499.00	329390.00	95015.00	77565.00	137183.00	179700.00	184013.00	216834.00	76956.00
Jamaicin	1.00	34889.00	1.00	27171.00	16773.00	1.00	1.00	1.00	16419.00	24401.00	1.00	29473.00	1.00	36753.00	1.00	1.00	10560.00	11692.00	1.00	1.00	1.00	20094.00	28859.00	80656.00	16787.00
7-Hydroxy-6,8-di-C-methylflavanone 7-O-arabinoside	93429.00	73765.00	38807.00	84007.00	53160.00	24644.00	33185.00	26391.00	95734.00	29896.00	36242.00	29485.00	22504.00	35442.00	19474.00	26395.00	26551.00	29379.00	1.00	23762.00	19541.00	32948.00	41788.00	56975.00	27451.00
C30 H29 N5 O3	1.00	24631.00	1.00	85173.00	1.00	1.00	1.00	12870.00	1.00	28307.00	1.00	42098.00	1.00	50400.00	1.00	1.00	13263.00	1.00	1.00	1.00	1.00	28182.00	74239.00	94994.00	18120.00
C15 H29 O10 S	10212.00	45079.00	10842.00	78517.00	11977.00	20851.00	9163.00	24206.00	12555.00	23531.00	10335.00	24085.00	1.00	19480.00	1.00	9953.00	1.00	9342.00	1.00	1.00	12852.00	1.00	29685.00	1.00	1.00
C3 H2 N O4	41058.00	178917.00	38257.00	91859.00	53760.00	70610.00	47732.00	80584.00	46355.00	119340.00	23977.00	78891.00	45461.00	66781.00	54561.00	75793.00	64153.00	86545.00	27336.00	66498.00	60976.00	70243.00	65210.00	69772.00	65852.00
C8 H2 N4 O4 S2	53525.00	51747.00	47333.00	103309.00	64440.00	61484.00	51770.00	69455.00	38165.00	62655.00	23195.00	61298.00	45843.00	50221.00	59008.00	52467.00	68634.00	66954.00	35326.00	53107.00	51904.00	57775.00	52960.00	53385.00	43731.00
C30 H31 N6 O3	174266.00	267646.00	103748.00	362792.00	208025.00	190770.00	141112.00	279481.00	141440.00	285860.00	135678.00	173130.00	74191.00	324316.00	134033.00	228222.00	249635.00	264138.00	47573.00	199864.00	150304.00	306725.00	152698.00	219811.00	310991.00
C36 H11 N8 O3	11678.00	1.00	14944.00	1.00	10870.00	13387.00	10131.00	9462.00	11345.00	11422.00	16450.00	12447.00	14071.00	10571.00	11959.00	15982.00	15195.00	11365.00	16122.00	11701.00	14558.00	15311.00	1.00	1.00	11946.00
C15 H37 N6 O13	248085.00	407730.00	201750.00	566510.00	369485.00	435850.00	383343.00	473147.00	249925.00	472776.00	203891.00	449848.00	148396.00	496239.00	338739.00	472264.00	448283.00	432647.00	130281.00	394008.00	324138.00	469294.00	221581.00	484760.00	453654.00
Triacetin Esi- 2.306	25685.00	260750.00	11290.00	84060.00	84055.00	49972.00	11926.00	73709.00	21741.00	27055.00	36853.00	28462.00	48899.00	24627.00	45539.00	12240.00	84299.00	13838.00	1.00	23327.00	65306.00	18544.00	107947.00	34849.00	16834.00
Corey PG-Lactone Diol	69380.00	314589.00	1.00	462601.00	219487.00	51337.00	149837.00	135442.00	176078.00	231659.00	1.00	289058.00	131532.00	88318.00	172355.00	126061.00	46490.00	163952.00	105570.00	93695.00	162555.00	157003.00	446168.00	265301.00	136255.00
Luteolin 7-xyloside	1.00	125674.00	1.00	52412.00	1.00	1.00	1.00	29403.00	1.00	43486.00	1.00	26452.00	1.00	36282.00	1.00	22752.00	16994.00	18039.00	1.00	12001.00	16473.00	32852.00	113752.00	43986.00	22524.00
Ethyl Oxalacetate	55680.00	123431.00	55512.00	80385.00	75490.00	26680.00	70395.00	52856.00	90956.00	54893.00	70073.00	45156.00	56747.00	65165.00	53093.00	43870.00	63642.00	53884.00	40406.00	40984.00	54384.00	45892.00	109575.00	53582.00	56104.00
C13 H N O3 S3	1.00	34354.00	1.00	53249.00	22328.00	35577.00	1.00	53118.00	24814.00	75991.00	31873.00	64831.00	27950.00	59704.00	34463.00	50691.00	41600.00	67620.00	24301.00	75063.00	30607.00	96825.00	60150.00	109485.00	75446.00
C22 H22 N14 O8	1.00	70117.00	1.00	19093.00	16452.00	1.00	1.00	16303.00	13090.00	21390.00	1.00	17341.00	1.00	16079.00	1.00	1.00	16195.00	14830.00	1.00	14927.00	1.00	22190.00	25066.00	38998.00	1.00
5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline	26132.00	68470.00	34966.00	43784.00	97935.00	1.00	42955.00	1.00	56344.00	1.00	42585.00	23524.00	20518.00	25697.00	27368.00	1.00	37487.00	1.00	17839.00	1.00	26934.00	11960.00	60264.00	14749.00	1.00
Pseudorhodomyrtoxin	13955.00	67601.00	1.00	71405.00	1.00	36453.00	1.00	1.00	1.00	16012.00	1.00	1.00	1.00	1.00	1.00	15484.00	1.00	16442.00	1.00	1.00	1.00	1.00	34996.00	1.00	12506.00
C16 H6 N O5	21525.00	50858.00	1.00	44076.00	38064.00	49745.00	32212.00	26088.00	107459.00	32193.00	87751.00	33109.00	28823.00	47439.00	25999.00	30456.00	25006.00	23579.00	13954.00	30336.00	26713.00	50512.00	93848.00	54171.00	43909.00
Pteridine	26418.00	217288.00	36735.00	116591.00	100418.00	17627.00	106402.00	41594.00	118508.00	63019.00	126249.00	69350.00	1.00	71888.00	25814.00	30808.00	49451.00	47184.00	28600.00	52092.00	35869.00	68828.00	127422.00	131827.00	48613.00
C12 H7 O5 Esi- 3.8730006	18615.00	36317.00	16242.00	87800.00	20522.00	25462.00	14732.00	48358.00	14830.00	56843.00	18514.00	69221.00	1.00	65377.00	17996.00	41472.00	47380.00	41535.00	15774.00	40692.00	32097.00	61355.00	72814.00	89272.00	52770.00
Haginin D	13899.00	140496.00	17238.00	63401.00	26971.00	1.00	45627.00	1.00	30297.00	1.00	20855.00	1.00	16193.00	15716.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	103680.00	92955.00	1.00
C6 H8 N2 O7 S	68742.00	27815.00	52319.00	37758.00	59406.00	75118.00	68424.00	66860.00	46552.00	66122.00	52262.00	58985.00	48127.00	57264.00	66715.00	65211.00	64208.00	70515.00	38600.00	58369.00	61532.00	58298.00	1.00	40438.00	61823.00
?-Phenylcyclohexylglycolic acid	50079.00	145525.00	100363.00	174914.00	175771.00	18282.00	1.00	62655.00	1.00	34939.00	1.00	82146.00	14046.00	86696.00	37572.00	54962.00	43548.00	45672.00	1.00	26154.00	29166.00	73053.00	182841.00	124918.00	57812.00
C4 H3 N4 O6	55702.00	1.00	56539.00	25409.00	46715.00	39841.00	28794.00	49938.00	26537.00	63083.00	17098.00	21999.00	90517.00	15790.00	57070.00	78716.00	44852.00	32190.00	1.00	61970.00	43219.00	53130.00	17451.00	14024.00	27363.00
(5-Phenyl-1,2,4-triazol-3-yl)urea	1.00	204812.00	1.00	75350.00	1.00	1.00	1.00	22989.00	1.00	47476.00	15294.00	29178.00	1.00	35871.00	1.00	16691.00	24080.00	22140.00	1.00	17646.00	1.00	25207.00	35920.00	52244.00	19847.00
C3 H8 O6 S	62130.00	844213.00	51212.00	344287.00	143929.00	48572.00	55539.00	73228.00	84214.00	113544.00	75946.00	107749.00	44271.00	130047.00	62390.00	62871.00	96982.00	99490.00	127087.00	65462.00	46648.00	108557.00	717878.00	271460.00	79546.00
C10 H13 O14 S	69862.00	17443.00	43851.00	16021.00	47535.00	32139.00	23240.00	42152.00	40370.00	53688.00	19722.00	50814.00	55200.00	56005.00	35648.00	32613.00	30742.00	42713.00	66872.00	42027.00	84675.00	50778.00	65692.00	55972.00	42206.00
Epigallocatechin	75870.00	66135.00	53691.00	1.00	49645.00	1.00	17431.00	1.00	15512.00	12059.00	12462.00	40087.00	66799.00	1.00	35061.00	1.00	61972.00	1.00	28703.00	1.00	46837.00	1.00	82849.00	15239.00	1.00
His Ser Glu	17411.00	1.00	17326.00	75360.00	22106.00	17620.00	23724.00	25007.00	29111.00	21959.00	35744.00	31408.00	11899.00	31539.00	13459.00	15326.00	17331.00	19594.00	1.00	21075.00	14406.00	28114.00	40564.00	49010.00	19405.00
(E)-3-(Methoxycarbonyl)pent-2-enedioate	174321.00	1.00	76700.00	90536.00	122688.00	26201.00	104039.00	61252.00	129707.00	133133.00	62596.00	97451.00	148051.00	134181.00	75921.00	50297.00	95668.00	80903.00	24020.00	55580.00	91706.00	91464.00	149744.00	242573.00	74016.00
C7 H4 N3 O7 S	55710.00	87420.00	78612.00	65245.00	93316.00	16029.00	93095.00	18334.00	52402.00	24596.00	42908.00	24252.00	44522.00	45760.00	58268.00	13972.00	45824.00	12327.00	74066.00	23243.00	52504.00	32143.00	76333.00	46801.00	23396.00
C7 H N O5 S	58230.00	50432.00	63003.00	53813.00	78897.00	54225.00	85763.00	41996.00	84512.00	55857.00	91188.00	54104.00	45680.00	67191.00	52625.00	40163.00	51022.00	45297.00	48010.00	49664.00	74648.00	47670.00	68822.00	66961.00	48615.00
Diphenylcarbazide Esi- 1.5540005	50526.00	261459.00	105642.00	126318.00	145922.00	130168.00	67020.00	170654.00	76400.00	192737.00	35724.00	160800.00	114679.00	80586.00	113528.00	117769.00	118375.00	143338.00	127297.00	90950.00	201958.00	180309.00	224728.00	144677.00	147828.00
Mesoridazine	61242.00	31394.00	82475.00	64130.00	58867.00	83480.00	52258.00	87208.00	62456.00	74577.00	74330.00	71242.00	61641.00	34148.00	59688.00	80917.00	87583.00	84194.00	71555.00	85105.00	98463.00	82862.00	79402.00	61392.00	72224.00
CAY10487	20243.00	35625.00	10912.00	75185.00	19733.00	13583.00	11988.00	27665.00	15775.00	128835.00	19977.00	30905.00	77669.00	24679.00	27070.00	76737.00	23704.00	19129.00	1.00	41323.00	12047.00	32767.00	37183.00	42478.00	17212.00
C7 H2 N3 O4	23181.00	146069.00	27987.00	115682.00	32909.00	34605.00	19882.00	37152.00	26287.00	36417.00	72051.00	49329.00	1.00	1.00	16320.00	1.00	22622.00	1.00	1.00	1.00	19012.00	1.00	86299.00	1.00	1.00
C17 H4 N4 O4	1.00	34285.00	1.00	61696.00	20703.00	1.00	12055.00	23738.00	1.00	14650.00	1.00	25052.00	1.00	27272.00	1.00	1.00	24462.00	1.00	1.00	19629.00	16476.00	41720.00	77593.00	60754.00	35845.00
C14 H5 O4	56082.00	33270.00	47766.00	18819.00	61628.00	20477.00	46027.00	26164.00	94297.00	33152.00	1.00	32883.00	37115.00	31237.00	30771.00	22227.00	37475.00	27350.00	38387.00	33875.00	54857.00	46560.00	73931.00	57907.00	37206.00
C12 H13 N O10 S2	1.00	49949.00	45243.00	29855.00	89999.00	1.00	25390.00	23006.00	14641.00	24054.00	14274.00	29829.00	1.00	34463.00	19182.00	16396.00	50465.00	18067.00	28038.00	26225.00	52633.00	46154.00	79668.00	63732.00	34016.00
C19 H9	1.00	80399.00	1.00	34110.00	13865.00	1.00	12166.00	1.00	15275.00	13206.00	11527.00	1.00	1.00	12334.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	27084.00	20620.00	1.00
2,3-Dimethylmaleate	103866.00	966670.00	30509.00	874136.00	389290.00	127453.00	427151.00	294519.00	526153.00	314625.00	259367.00	269044.00	122219.00	263724.00	138913.00	187936.00	225583.00	207886.00	106308.00	173170.00	217753.00	492821.00	441783.00	747232.00	184396.00
2-(beta-D-Glucosyl)-sn-glycerol Esi- 1.868	1.00	118187.00	15259.00	77739.00	19789.00	55716.00	15990.00	60235.00	18807.00	87466.00	12461.00	49164.00	80117.00	57675.00	73837.00	100976.00	100185.00	192431.00	34637.00	128864.00	98586.00	153829.00	128249.00	86186.00	54100.00
C13 H11 N O14	1.00	58029.00	13144.00	34645.00	48369.00	1.00	22336.00	1.00	1.00	23271.00	12603.00	17744.00	1.00	18453.00	1.00	10607.00	35743.00	1.00	17336.00	1.00	31858.00	10025.00	84425.00	27100.00	9500.00
Malonic semialdehyde Esi- 3.4079998	1.00	406347.00	1.00	199891.00	1.00	1.00	196780.00	18880.00	265848.00	93557.00	147677.00	80467.00	1.00	123770.00	1.00	51741.00	30297.00	60439.00	32478.00	51400.00	41941.00	93177.00	138493.00	135937.00	92908.00
3''-Deamino-3''-oxonicotianamine	11402.00	60332.00	13284.00	77297.00	23216.00	20720.00	13195.00	29035.00	20203.00	35598.00	18582.00	31731.00	12356.00	31471.00	12000.00	18116.00	18356.00	31383.00	1.00	23253.00	19267.00	29450.00	21610.00	68606.00	22970.00
C23 H6 N2 O S Esi- 1.0639998	1.00	1.00	25408.00	21055.00	1.00	1.00	19553.00	1.00	24568.00	1.00	25086.00	24548.00	23479.00	19944.00	1.00	23522.00	28100.00	1.00	27153.00	1.00	22691.00	27148.00	19553.00	21481.00	1.00
C9 H16 N3 O5 S	1.00	126263.00	15037.00	52157.00	48835.00	1.00	26428.00	30202.00	43672.00	32317.00	23951.00	34928.00	1.00	49304.00	1.00	17052.00	35692.00	27392.00	1.00	16263.00	1.00	33253.00	79560.00	110785.00	28210.00
Gly Pro	31126.00	154679.00	28604.00	49946.00	38115.00	17184.00	67313.00	21876.00	84976.00	28075.00	36739.00	22038.00	19191.00	24939.00	21784.00	1.00	38953.00	17508.00	12880.00	11758.00	19005.00	16396.00	39096.00	31571.00	15788.00
C12 H3 O4 S3	54796.00	24776.00	25989.00	24920.00	44655.00	43084.00	30994.00	47460.00	38967.00	51426.00	40226.00	66453.00	46156.00	61746.00	48425.00	74951.00	41080.00	66404.00	57703.00	63118.00	50912.00	82630.00	40983.00	64831.00	74435.00
C10 H16 O5 Esi- 2.18	95331.00	755857.00	126359.00	1371015.00	109574.00	156724.00	97252.00	336145.00	335060.00	292203.00	621948.00	355056.00	289207.00	177959.00	196015.00	111405.00	178877.00	380868.00	78954.00	132199.00	97735.00	459084.00	149744.00	555624.00	312320.00
C10 H6 N O10 S	20662.00	94395.00	16947.00	72233.00	33129.00	44624.00	22333.00	58289.00	24451.00	84882.00	1.00	55588.00	22533.00	37948.00	30391.00	49509.00	43327.00	66011.00	11419.00	42567.00	37208.00	55225.00	43500.00	47325.00	40882.00
N-Acetyl-D-fucosamine Esi- 3.4100015	33790.00	151386.00	43313.00	98268.00	94555.00	33895.00	58549.00	48367.00	62978.00	84575.00	37290.00	94701.00	47469.00	91485.00	44349.00	27681.00	61205.00	82055.00	25369.00	39491.00	60051.00	95057.00	102508.00	135415.00	41772.00
6-hydroxy-2,4-hexadienal Esi- 1.4059995	156723.00	429399.00	158904.00	301893.00	239338.00	132810.00	182917.00	159652.00	231441.00	159378.00	248908.00	133877.00	99142.00	184008.00	144831.00	125256.00	112800.00	68470.00	90909.00	37528.00	90791.00	101657.00	279075.00	249388.00	60977.00
C19 H4 N5	1.00	39537.00	1.00	35915.00	15815.00	1.00	1.00	1.00	1.00	1.00	18856.00	1.00	12645.00	1.00	1.00	1.00	19858.00	1.00	1.00	1.00	42560.00	1.00	83608.00	1.00	1.00
C11 H5 N4 O3	132069.00	1.00	102323.00	1.00	124678.00	129289.00	139341.00	127698.00	111821.00	138150.00	104785.00	136247.00	102245.00	112826.00	124940.00	87996.00	126886.00	115377.00	95945.00	92422.00	125392.00	136076.00	91024.00	116648.00	117375.00
C8 H10 N4 O9	58138.00	96241.00	47659.00	87262.00	75029.00	61811.00	64604.00	63286.00	40067.00	63423.00	47625.00	67862.00	36188.00	72701.00	50925.00	57326.00	64655.00	63105.00	20925.00	55640.00	62863.00	59468.00	31821.00	71641.00	59365.00
2-O-Methylcytosine	13394.00	37848.00	15961.00	85234.00	31815.00	13106.00	24381.00	26035.00	30878.00	32716.00	34332.00	31858.00	11333.00	35069.00	12430.00	12994.00	20330.00	22430.00	1.00	19719.00	17205.00	29766.00	45310.00	55567.00	22165.00
C11 H4 N3 O4	39427.00	216359.00	58814.00	1.00	59072.00	43448.00	130730.00	45573.00	95440.00	89369.00	100153.00	159937.00	68936.00	219964.00	70989.00	69750.00	50089.00	60102.00	1.00	56483.00	107412.00	322439.00	121906.00	744588.00	144468.00
4-Sulfobenzyl alcohol Esi- 1.2269998	1.00	338809.00	1.00	464321.00	1.00	1.00	1.00	57152.00	1.00	93870.00	39654.00	100884.00	42437.00	85359.00	1.00	1.00	35788.00	52915.00	1.00	43887.00	28859.00	70167.00	116162.00	180960.00	48379.00
Lauryl hydrogen sulfate Esi- 3.2020013	78738.00	82561.00	76944.00	83308.00	102094.00	14503.00	82421.00	21841.00	75547.00	32923.00	69599.00	35647.00	68575.00	40722.00	61166.00	26810.00	47192.00	28179.00	13655.00	13540.00	38442.00	27355.00	78035.00	50473.00	25050.00
Isopentenyladenine	37540.00	53420.00	26573.00	82500.00	46653.00	14956.00	72242.00	22631.00	35042.00	27504.00	20598.00	70566.00	27533.00	66409.00	15573.00	32046.00	72001.00	52079.00	15412.00	43074.00	36416.00	60864.00	49268.00	57645.00	48812.00
Asp Thr His	15577.00	1.00	15631.00	79584.00	39540.00	17324.00	25133.00	33342.00	35755.00	54620.00	39676.00	37042.00	13411.00	43837.00	16051.00	16320.00	33863.00	30323.00	1.00	23109.00	21019.00	35697.00	61771.00	62926.00	27034.00
Dibenzo[h,rst]pentaphene	1.00	68778.00	1.00	75336.00	22915.00	1.00	17210.00	1.00	23716.00	21073.00	1.00	29324.00	1.00	34471.00	1.00	1.00	17272.00	1.00	1.00	1.00	1.00	22022.00	52008.00	71544.00	16071.00
2,3,4-Trihydroxybenzylhydrazide	1.00	23790.00	1.00	1.00	1.00	1.00	1.00	15466.00	1.00	21951.00	1.00	23811.00	13343.00	24764.00	1.00	12625.00	1.00	24022.00	1.00	15062.00	20377.00	21273.00	38976.00	48949.00	15521.00
2,3-Dimethylmaleate Esi- 2.5580003	130150.00	1.00	167783.00	1.00	184793.00	15049.00	80091.00	17829.00	99443.00	1.00	1.00	1.00	97069.00	1.00	95635.00	1.00	28606.00	1.00	52883.00	1.00	1.00	1.00	1.00	1.00	1.00
C4 H6 O7	220384.00	817338.00	157826.00	524166.00	283621.00	303292.00	311980.00	323697.00	204792.00	349561.00	219960.00	347865.00	128087.00	377632.00	246321.00	296263.00	344668.00	369978.00	84529.00	278672.00	252776.00	343232.00	399316.00	398604.00	316631.00
Asp Pro Val	1.00	75354.00	1.00	56560.00	10851.00	1.00	1.00	1.00	11992.00	14087.00	16691.00	13486.00	1.00	18015.00	1.00	1.00	1.00	9598.00	1.00	1.00	1.00	13450.00	26365.00	36225.00	11183.00
3'-Hydroxytrimethoprim	1.00	76892.00	1.00	36001.00	1.00	1.00	1.00	1.00	1.00	12847.00	1.00	10203.00	1.00	15507.00	1.00	1.00	1.00	12467.00	1.00	9556.00	1.00	19565.00	19634.00	46752.00	16554.00
C12 H2 N O2	36038.00	99205.00	41491.00	113407.00	51828.00	34229.00	38485.00	47287.00	40902.00	45947.00	45629.00	48330.00	45612.00	42827.00	48250.00	35178.00	28892.00	36093.00	28650.00	38321.00	37613.00	48919.00	77681.00	75804.00	45963.00
C17 H8 N O4	57225.00	248214.00	42628.00	142254.00	30398.00	13349.00	72276.00	33581.00	39847.00	60023.00	30236.00	68506.00	31827.00	77795.00	19265.00	37314.00	47228.00	59821.00	31392.00	47308.00	60063.00	89306.00	166289.00	153417.00	60749.00
C9 H10 N7 Esi- 2.0929995	36557.00	670374.00	80478.00	1295062.00	76978.00	88264.00	91215.00	329631.00	311458.00	267600.00	297138.00	324831.00	81777.00	107562.00	215844.00	124397.00	150444.00	371012.00	36155.00	138230.00	80910.00	449387.00	131875.00	525255.00	345976.00
C9 H16 N3 O4 S Esi- 2.0270002	17585.00	101023.00	36327.00	23176.00	56079.00	26336.00	14096.00	32984.00	18763.00	26412.00	32085.00	31997.00	43346.00	24102.00	31376.00	36051.00	41107.00	28157.00	15570.00	17887.00	32216.00	31837.00	40270.00	37371.00	25979.00
Trp derivative Esi- 3.968001	1.00	81073.00	1.00	91495.00	43218.00	28362.00	26318.00	54301.00	31201.00	41185.00	81237.00	52723.00	25750.00	60308.00	26278.00	20904.00	36468.00	48679.00	13060.00	28463.00	37253.00	41280.00	91016.00	87424.00	34766.00
C20 H21 N8 O5 S	1.00	71823.00	1.00	47224.00	11402.00	1.00	1.00	1.00	1.00	9851.00	16954.00	12438.00	1.00	11674.00	1.00	1.00	1.00	1.00	1.00	1.00	11380.00	1.00	50476.00	10499.00	1.00
C19 H20 O	46428.00	40238.00	47166.00	72415.00	33692.00	46346.00	55042.00	55634.00	69603.00	62855.00	47605.00	71689.00	51439.00	43617.00	46949.00	60571.00	63660.00	62680.00	43924.00	69040.00	53823.00	56098.00	56682.00	84221.00	57310.00
3-Methylbutyraldehyde oxime	1.00	82617.00	1.00	83539.00	22287.00	1.00	12969.00	18303.00	18551.00	22253.00	19236.00	23719.00	1.00	25326.00	1.00	1.00	14912.00	15285.00	1.00	14182.00	12470.00	20393.00	47379.00	51298.00	14045.00
C9 H15 N3 O6 S2	41217.00	80947.00	31368.00	68285.00	54831.00	55646.00	61100.00	61830.00	43133.00	63475.00	35821.00	65062.00	21846.00	69422.00	48194.00	56902.00	63822.00	68834.00	12578.00	55096.00	52558.00	63507.00	24713.00	70633.00	62388.00
C17 H25 N O6	39119.00	21527.00	30232.00	15573.00	40620.00	42171.00	30676.00	56807.00	27781.00	40145.00	16644.00	50904.00	57755.00	35647.00	68079.00	37951.00	49519.00	37493.00	33944.00	48605.00	64838.00	33770.00	1.00	45753.00	57592.00
dihydrophaseic acid	41978.00	140950.00	52896.00	105106.00	50016.00	1.00	44715.00	49726.00	102195.00	42497.00	67543.00	55977.00	35761.00	53116.00	50088.00	1.00	89423.00	38903.00	40888.00	48509.00	84905.00	65003.00	122588.00	81687.00	49674.00
C8 H10 N O10 Esi- 3.8799994	163819.00	75642.00	140689.00	150080.00	147056.00	187014.00	107623.00	234816.00	128496.00	214588.00	150476.00	222430.00	122804.00	213072.00	153371.00	236901.00	214987.00	208459.00	165383.00	226564.00	197649.00	217543.00	127094.00	185836.00	228563.00
C10 H2 N4 O5 S	38395.00	160328.00	31920.00	54370.00	46269.00	57696.00	42856.00	62979.00	65207.00	74513.00	64903.00	55695.00	31948.00	59714.00	33877.00	30165.00	34049.00	36541.00	25925.00	40510.00	1.00	39406.00	20736.00	53884.00	1.00
C11 H16 N5 O4 S2	1.00	68007.00	1.00	54422.00	17258.00	10775.00	17023.00	18566.00	25439.00	24941.00	25197.00	30552.00	13670.00	31956.00	13996.00	21624.00	18926.00	27735.00	10212.00	17664.00	24873.00	24971.00	65822.00	39673.00	24079.00
Geniposidic acid	1.00	71101.00	1.00	27025.00	1.00	1.00	1.00	18445.00	1.00	31636.00	1.00	28910.00	11888.00	32069.00	14346.00	13761.00	14759.00	20119.00	1.00	16853.00	13305.00	26053.00	51541.00	55083.00	20256.00
C9 H8 N O9	41455.00	28852.00	38137.00	75307.00	59923.00	34285.00	51597.00	46045.00	55766.00	52311.00	44817.00	58604.00	30321.00	53749.00	31556.00	32998.00	51989.00	38150.00	25516.00	35349.00	31799.00	46219.00	66680.00	69939.00	41214.00
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine Esi- 2.7020001	32182.00	1.00	43998.00	1.00	85570.00	27686.00	59307.00	1.00	79112.00	1.00	61710.00	1.00	21028.00	49654.00	20687.00	20157.00	26466.00	1.00	18961.00	26858.00	24388.00	19712.00	1.00	1.00	23378.00
C15 H12 N2 O8	1.00	38406.00	1.00	14629.00	19063.00	1.00	13325.00	15262.00	12662.00	20850.00	1.00	16791.00	1.00	14253.00	9006.00	8646.00	17452.00	14298.00	1.00	13225.00	8573.00	21259.00	18667.00	33898.00	9140.00
Glycine, N-[(3a,5b,7b)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]	15438.00	84404.00	14214.00	73228.00	33633.00	13650.00	18785.00	24126.00	43198.00	36633.00	24677.00	45292.00	12241.00	46781.00	21108.00	14275.00	37928.00	22444.00	1.00	23061.00	22142.00	37860.00	76675.00	81488.00	23456.00
C11 H15 N5 S	1.00	69209.00	1.00	37515.00	13226.00	1.00	1.00	1.00	10973.00	10784.00	12038.00	12516.00	1.00	12183.00	1.00	1.00	1.00	1.00	1.00	1.00	10225.00	1.00	27284.00	23052.00	1.00
C9 O6 Esi- 1.4370002	120582.00	136561.00	20886.00	98501.00	71678.00	46154.00	25221.00	45132.00	26599.00	180498.00	21399.00	61083.00	39339.00	117597.00	56344.00	76016.00	23769.00	115750.00	12794.00	70174.00	20756.00	104411.00	73723.00	169587.00	58781.00
C14 H N2 O3	1.00	70523.00	1.00	31043.00	13656.00	11280.00	1.00	25993.00	1.00	51117.00	1.00	40571.00	1.00	51470.00	12223.00	28477.00	31335.00	36334.00	1.00	30223.00	12491.00	35666.00	19536.00	64553.00	33458.00
Dorzolamide	20484.00	171089.00	28043.00	125878.00	69535.00	22661.00	40418.00	34224.00	40136.00	40646.00	47946.00	43800.00	16574.00	44100.00	17813.00	20943.00	30932.00	33360.00	11296.00	28054.00	26519.00	36202.00	67426.00	75096.00	27226.00
5-oxo-7-octenoic acid	54459.00	202709.00	72728.00	1.00	1.00	45596.00	183175.00	140130.00	100597.00	125361.00	76278.00	179653.00	56795.00	123121.00	55596.00	88942.00	149867.00	123969.00	60234.00	117290.00	64288.00	181281.00	224241.00	220038.00	143767.00
C20 H19 N17 O4	1.00	1.00	1.00	21712.00	1.00	1.00	1.00	1.00	1.00	27326.00	1.00	34988.00	1.00	40373.00	1.00	1.00	1.00	1.00	1.00	18464.00	1.00	32778.00	47134.00	71322.00	20275.00
4,7-dioxo-octanoic acid Esi- 1.715	25419.00	57522.00	25978.00	62271.00	71144.00	21248.00	41472.00	40779.00	63298.00	40836.00	30258.00	55360.00	32606.00	56557.00	29774.00	20736.00	70161.00	38941.00	23327.00	32578.00	37221.00	54394.00	98561.00	90116.00	35337.00
His Phe	1.00	34756.00	1.00	30934.00	1.00	1.00	1.00	37263.00	35133.00	53155.00	1.00	49357.00	1.00	36925.00	1.00	20081.00	44594.00	46668.00	1.00	33032.00	1.00	29307.00	25262.00	75456.00	37224.00
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate Esi- 0.98100036	170085.00	463862.00	210631.00	938153.00	384452.00	231529.00	218559.00	292340.00	169913.00	304238.00	172552.00	248426.00	149703.00	226540.00	186583.00	44043.00	224401.00	279860.00	113273.00	194680.00	113944.00	255583.00	285320.00	273805.00	166447.00
dihydrophaseic acid Esi- 1.5859997	1.00	39422.00	29250.00	1.00	69106.00	1.00	21271.00	17400.00	34773.00	24435.00	1.00	24807.00	18538.00	24816.00	15435.00	13314.00	24852.00	16987.00	1.00	20908.00	33202.00	23532.00	94759.00	54311.00	20236.00
Dihydroxymelphalan	1.00	19644.00	1.00	75060.00	31491.00	1.00	30311.00	1.00	48662.00	10587.00	73850.00	10762.00	1.00	15563.00	10367.00	1.00	10812.00	1.00	1.00	1.00	1.00	14818.00	44541.00	24133.00	1.00
Digitoxic acid Esi- 1.5919995	37322.00	1.00	1.00	167046.00	99086.00	43579.00	1.00	68078.00	110058.00	89706.00	85044.00	90876.00	20148.00	91982.00	45935.00	46285.00	1.00	71135.00	1.00	68967.00	54148.00	86875.00	153273.00	136659.00	61217.00
11-Oxo-androsterone glucuronide	14095.00	66219.00	14589.00	92645.00	21845.00	15677.00	18349.00	17666.00	14330.00	18571.00	20006.00	20920.00	1.00	26414.00	15326.00	12326.00	13949.00	15794.00	1.00	22907.00	14382.00	21623.00	49487.00	36519.00	16552.00
C9 H10 N2 O7 Esi- 3.8730006	20371.00	26111.00	19398.00	76882.00	27472.00	28481.00	13835.00	59089.00	18234.00	66306.00	18079.00	75416.00	1.00	75038.00	21212.00	50104.00	56162.00	43872.00	17885.00	46994.00	37871.00	67121.00	66050.00	81330.00	61065.00
11-undecanolactone Esi- 1.3160003	67761.00	91035.00	52025.00	254825.00	88578.00	128212.00	74085.00	156106.00	114399.00	201473.00	61702.00	185877.00	42802.00	191789.00	1.00	125849.00	186806.00	200295.00	1.00	145618.00	1.00	168752.00	78618.00	214422.00	140317.00
C7 H8 N3 O7	144845.00	1.00	90733.00	1.00	73033.00	117059.00	52636.00	102429.00	51774.00	101905.00	39708.00	113248.00	108552.00	103820.00	107838.00	143037.00	137028.00	91648.00	1.00	94521.00	67548.00	127444.00	1.00	1.00	99702.00
C9 H8 N3 S Esi- 2.3410003 :17	55490.00	259195.00	63828.00	272348.00	147502.00	75824.00	96789.00	76718.00	69468.00	192153.00	150828.00	123216.00	79172.00	120059.00	90301.00	76301.00	158640.00	147353.00	41144.00	113767.00	74988.00	121231.00	162773.00	218352.00	136033.00
C7 H9 N2 S	26299.00	115995.00	29717.00	93939.00	68135.00	36291.00	39536.00	43151.00	35205.00	72759.00	12817.00	51616.00	27820.00	59081.00	57192.00	45104.00	80609.00	76618.00	19300.00	40362.00	43029.00	48614.00	67987.00	82243.00	44579.00
L-beta-aspartyl-L-phenylalanine Esi- 5.533998	14077.00	177009.00	12956.00	88098.00	24623.00	12957.00	15936.00	14406.00	21802.00	16286.00	36056.00	13641.00	12615.00	12696.00	18629.00	19915.00	33900.00	18030.00	14668.00	19710.00	18740.00	28851.00	61596.00	15241.00	26131.00
Angolensic Acid, Methyl Ester	20055.00	76905.00	18739.00	87206.00	36349.00	17153.00	26606.00	23828.00	38989.00	30917.00	30748.00	36671.00	16539.00	31389.00	15234.00	16553.00	21182.00	24413.00	1.00	17451.00	17659.00	28444.00	51219.00	49211.00	18458.00
C11 H14 N4 O2	74719.00	59393.00	38421.00	42576.00	50357.00	18330.00	37553.00	23001.00	34832.00	29358.00	25651.00	30486.00	27140.00	29313.00	20036.00	14450.00	39718.00	21950.00	19061.00	20026.00	29861.00	27985.00	33010.00	47067.00	21607.00
C30 H42 N3 O Esi- 1.0200003	388362.00	311561.00	334156.00	335637.00	249932.00	409829.00	275238.00	388637.00	359206.00	352232.00	309731.00	290859.00	403032.00	426791.00	383473.00	376575.00	347824.00	368941.00	364157.00	360239.00	346677.00	327031.00	403644.00	365597.00	239882.00
C8 H12 N6 O2	137272.00	250688.00	159007.00	280891.00	255064.00	200322.00	168799.00	206640.00	222530.00	188761.00	160430.00	179167.00	187318.00	256606.00	201667.00	157439.00	226942.00	168288.00	119069.00	161859.00	85130.00	214080.00	329218.00	288154.00	183499.00
C25 H42 N3 O10	10092.00	80609.00	11189.00	70357.00	28415.00	13676.00	20715.00	27075.00	21505.00	38288.00	18243.00	28673.00	1.00	28128.00	9456.00	14822.00	17065.00	21941.00	1.00	17603.00	12876.00	29083.00	34906.00	49549.00	18591.00
C8 H2 O9 S	41873.00	78211.00	42814.00	80332.00	40365.00	1.00	54907.00	30341.00	64838.00	30863.00	99779.00	29944.00	22231.00	33261.00	1.00	1.00	1.00	1.00	26057.00	1.00	1.00	1.00	63566.00	33583.00	1.00
2,3-Dihydroxybenzoic acid Esi- 1.3489994	1.00	791617.00	186619.00	1090664.00	376044.00	266035.00	256292.00	36043.00	353628.00	49897.00	318233.00	35841.00	130232.00	48386.00	251085.00	52628.00	180612.00	146038.00	162002.00	116467.00	311776.00	63702.00	367611.00	72582.00	77679.00
C9 H4 N3 S	1.00	185076.00	51236.00	93762.00	94390.00	1.00	95799.00	1.00	104851.00	37023.00	80527.00	52301.00	1.00	63003.00	1.00	1.00	1.00	1.00	37840.00	25808.00	65093.00	42155.00	129948.00	103453.00	36732.00
C8 H13 N7 O5 S2	1.00	59463.00	1.00	68287.00	21413.00	1.00	17559.00	1.00	35259.00	11635.00	35508.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11717.00	1.00	52544.00	1.00	1.00
Quercetin 3,5,7,4'-tetramethyl ether	22755.00	77054.00	22284.00	79607.00	42156.00	21695.00	28697.00	30865.00	44952.00	36240.00	41773.00	31643.00	22684.00	31230.00	23349.00	15014.00	24011.00	19195.00	1.00	14058.00	26549.00	17717.00	57910.00	38923.00	18933.00
Anastatin A	34243.00	74683.00	22916.00	118850.00	25740.00	19640.00	25455.00	22453.00	40542.00	20952.00	26916.00	24450.00	22912.00	17439.00	28555.00	12538.00	29286.00	13314.00	12194.00	1.00	36498.00	1.00	71974.00	1.00	15439.00
C11 H9 N5 O7	35147.00	66111.00	26863.00	66976.00	44124.00	35460.00	30627.00	49475.00	20695.00	77080.00	31441.00	25631.00	33033.00	24350.00	36904.00	64186.00	54889.00	38183.00	1.00	46224.00	30273.00	57804.00	1.00	28148.00	23935.00
Ripazepam Esi- 1.4270005	56088.00	140574.00	51741.00	162470.00	107685.00	30196.00	37558.00	60167.00	125706.00	72706.00	101630.00	87683.00	36363.00	89041.00	54327.00	43148.00	67985.00	73885.00	40330.00	56987.00	55532.00	92291.00	119481.00	149194.00	62847.00
C21 H13 N O3	1.00	62058.00	1.00	35211.00	16149.00	1.00	12745.00	1.00	14817.00	34238.00	1.00	13992.00	1.00	18194.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	13260.00	13755.00	16396.00	1.00
C7 H2 N4 O2 S Esi- 1.0060004	1382983.00	3151504.00	2436020.00	2536794.00	3423843.00	417812.00	2607436.00	549504.00	893650.00	626886.00	506181.00	550568.00	1090629.00	705740.00	1708365.00	363702.00	1383163.00	403914.00	1785110.00	583353.00	1683261.00	1037657.00	2921132.00	1355068.00	547576.00
4E-Decenedioic acid Esi- 1.2879996 :20	377842.00	907434.00	325135.00	1207855.00	504930.00	254075.00	562709.00	291952.00	571731.00	422508.00	351091.00	373507.00	263339.00	413865.00	276324.00	265570.00	481162.00	380292.00	208582.00	289321.00	331853.00	483711.00	333945.00	785902.00	325318.00
C12 H14 N7 O9	27692.00	44192.00	28775.00	52595.00	59342.00	60393.00	55745.00	63856.00	61859.00	60577.00	65372.00	61204.00	54284.00	55620.00	54851.00	47149.00	58536.00	56704.00	32840.00	55248.00	51450.00	59553.00	47305.00	54482.00	57160.00
Arene oxide Esi- 1.1839998	70383.00	171029.00	57588.00	256774.00	134925.00	85724.00	88520.00	104643.00	94648.00	150185.00	80337.00	128977.00	98915.00	110982.00	95813.00	88875.00	124717.00	130139.00	48370.00	103542.00	125394.00	120236.00	150683.00	168693.00	92194.00
C18 H10 N6 O8	39379.00	20799.00	37168.00	24202.00	37483.00	63645.00	38208.00	69479.00	33574.00	67869.00	31078.00	62789.00	36384.00	54530.00	36377.00	66399.00	38832.00	67553.00	59966.00	60423.00	65590.00	62849.00	29613.00	30372.00	32741.00
C43 H18 N14	11452.00	1.00	9270.00	1.00	1.00	10149.00	1.00	1.00	9697.00	1.00	13651.00	1.00	10684.00	1.00	9125.00	12309.00	11383.00	1.00	9536.00	1.00	1.00	1.00	1.00	1.00	1.00
C12 H16 N7	1.00	1.00	1.00	53361.00	1.00	1.00	1.00	1.00	77020.00	59690.00	48890.00	58162.00	1.00	46948.00	1.00	40817.00	39269.00	54499.00	1.00	35240.00	1.00	28298.00	37827.00	87247.00	54044.00
C16 H8 N6 O2	1.00	74651.00	1.00	29762.00	21397.00	1.00	1.00	14186.00	1.00	28231.00	1.00	17074.00	1.00	33214.00	1.00	18828.00	1.00	25625.00	1.00	18499.00	33637.00	24349.00	55934.00	53012.00	22958.00
C16 H17 O4	1.00	49420.00	1.00	71921.00	10666.00	1.00	1.00	19686.00	13332.00	30958.00	13911.00	25801.00	1.00	25382.00	1.00	1.00	14823.00	13443.00	1.00	1.00	1.00	16435.00	27267.00	41761.00	12892.00
Glucitol-4-Gucopyanoside	67585.00	111070.00	70444.00	18680.00	70834.00	10738.00	36110.00	16079.00	36895.00	47850.00	22373.00	16277.00	12126.00	31255.00	13281.00	19148.00	20376.00	16929.00	1.00	21153.00	15704.00	22275.00	17648.00	24369.00	23621.00
C15 H14 O9 S	1.00	28226.00	1.00	1.00	51186.00	1.00	15784.00	1.00	45258.00	1.00	76714.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	18376.00	1.00	71030.00	1.00	99153.00	10199.00	1.00
3-Methylxanthine Esi- 1.0190005	211623.00	132665.00	187378.00	117590.00	155715.00	185637.00	144566.00	149601.00	192864.00	135646.00	234016.00	153259.00	157210.00	154967.00	160184.00	224762.00	217374.00	145260.00	194532.00	137830.00	167571.00	196759.00	131470.00	128291.00	170593.00
C9 H14 N3 O7 S	163539.00	92438.00	131680.00	112221.00	185429.00	1.00	72394.00	36410.00	69501.00	62116.00	44720.00	76926.00	19816.00	88930.00	1.00	39798.00	24414.00	55577.00	1.00	49715.00	27207.00	76102.00	91220.00	199920.00	59053.00
C45 H11 N9	12047.00	1.00	15957.00	1.00	12811.00	12713.00	13906.00	10193.00	12978.00	10579.00	16560.00	11458.00	15410.00	10988.00	12279.00	16502.00	16479.00	10999.00	18900.00	11762.00	15304.00	15815.00	1.00	1.00	13555.00
Sarmentosin epoxide Esi- 6.4660025	24441.00	986837.00	23808.00	110659.00	61242.00	25078.00	46414.00	45324.00	66330.00	182658.00	47003.00	46135.00	19666.00	80509.00	24021.00	29671.00	42313.00	34288.00	11562.00	34139.00	34701.00	45920.00	62977.00	64678.00	39386.00
cis-3-(6-Hydroxy-7-methoxy-5-benzofuranyl)acrylic acid	83353.00	563631.00	91450.00	125460.00	187887.00	91029.00	76609.00	48926.00	108035.00	70404.00	127275.00	55229.00	53957.00	1.00	62887.00	35709.00	75373.00	42872.00	1.00	19638.00	71387.00	14492.00	96779.00	58929.00	22886.00
Dihydroxymelphalan Esi- 5.177001	1.00	81125.00	1.00	66339.00	1.00	1.00	1.00	1.00	1.00	1.00	19667.00	1.00	1.00	22604.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	16499.00	35800.00	37221.00	1.00
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine Esi- 1.9879997	1.00	88229.00	16748.00	63204.00	28709.00	17879.00	19494.00	27215.00	22583.00	26521.00	28316.00	26295.00	9963.00	34289.00	13014.00	12990.00	21175.00	19215.00	1.00	23000.00	18249.00	25534.00	46669.00	64722.00	17180.00
C8 H7 N7 O2 Esi- 0.90399975	40512.00	165635.00	49187.00	177382.00	88167.00	30050.00	59242.00	55569.00	69960.00	66689.00	25736.00	28762.00	33355.00	70576.00	36714.00	33004.00	51068.00	59362.00	20382.00	48257.00	36701.00	68389.00	90855.00	54038.00	17082.00
(R)-2,3-Dihydroxypropane-1-sulfonate Esi- 1.0909997	29509.00	85711.00	43306.00	84955.00	48798.00	30435.00	50946.00	36164.00	71201.00	64628.00	88407.00	76131.00	47649.00	91994.00	43875.00	48586.00	66857.00	52982.00	44176.00	37836.00	52304.00	54103.00	98123.00	96600.00	67853.00
cortisol 21-sulfate	1.00	48240.00	9899.00	72857.00	17618.00	12783.00	1.00	15964.00	1.00	15004.00	12099.00	1.00	1.00	23025.00	1.00	10947.00	10966.00	13903.00	1.00	13009.00	1.00	15416.00	1.00	17547.00	15730.00
C10 H4 N2 O5 S	18530.00	95139.00	16838.00	64293.00	29172.00	36943.00	23443.00	54331.00	23602.00	67939.00	1.00	46037.00	21648.00	35014.00	28857.00	40581.00	36341.00	54500.00	1.00	37875.00	32905.00	43888.00	37580.00	43520.00	34748.00
C12 H2 N4 O3 S	14148.00	41839.00	13210.00	46516.00	27069.00	12909.00	17590.00	20981.00	22650.00	31412.00	23264.00	37769.00	10139.00	52816.00	15284.00	27609.00	18119.00	46180.00	1.00	35440.00	13768.00	42597.00	28007.00	67551.00	36402.00
C13 H20 N3 O12	15764.00	83687.00	15962.00	11863.00	15648.00	14251.00	14216.00	14360.00	16434.00	31393.00	13823.00	13789.00	15822.00	20172.00	15219.00	15330.00	17336.00	13838.00	11965.00	14867.00	13691.00	14678.00	10566.00	11994.00	20023.00
C12 H12 N4 O7 S Esi- 1.066	1.00	38177.00	1.00	23842.00	1.00	1.00	18535.00	1.00	45984.00	1.00	71620.00	33688.00	1.00	35290.00	1.00	1.00	1.00	1.00	44881.00	12968.00	23224.00	16420.00	47794.00	36039.00	16265.00
Sphenostylin D	46100.00	203027.00	54085.00	267310.00	102869.00	47461.00	66898.00	74638.00	66019.00	91018.00	71808.00	56621.00	35608.00	102654.00	35051.00	48366.00	62169.00	79997.00	1.00	67967.00	48592.00	106843.00	139715.00	171144.00	66166.00
C8 H5 O11 S	1.00	72409.00	1.00	76535.00	18402.00	1.00	23062.00	17931.00	1.00	29831.00	1.00	27534.00	1.00	38177.00	1.00	1.00	20997.00	29550.00	1.00	1.00	1.00	26236.00	1.00	56656.00	19967.00
Gossypetin 3-sophoroside-8-glucoside	9604.00	1.00	9162.00	1.00	1.00	9100.00	1.00	1.00	1.00	1.00	12463.00	1.00	10187.00	1.00	1.00	11367.00	12697.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone	19874.00	1.00	13588.00	31000.00	23912.00	32766.00	27385.00	45182.00	19631.00	53607.00	18579.00	60109.00	16771.00	71540.00	24612.00	42050.00	29273.00	62482.00	1.00	48902.00	23114.00	68567.00	1.00	161638.00	53057.00
Vanillin Esi- 0.7900003	3644112.00	19800000.00	4497030.00	17800000.00	8420391.00	6450371.00	7870501.00	8948119.00	10100000.00	11200000.00	10100000.00	12600000.00	6208906.00	12900000.00	6845703.00	9751381.00	9324550.00	11600000.00	6294443.00	8482692.00	11600000.00	10800000.00	19600000.00	15400000.00	10700000.00
1,4-DPCA	30337.00	283528.00	27778.00	1.00	48901.00	31991.00	49591.00	26166.00	40547.00	61942.00	59580.00	1.00	31381.00	43235.00	29920.00	19379.00	36268.00	1.00	1.00	34740.00	1.00	1.00	1.00	1.00	1.00
Piplartine	1.00	35147.00	1.00	18730.00	1.00	1.00	13380.00	1.00	31464.00	23363.00	1.00	26215.00	1.00	30332.00	1.00	1.00	23314.00	14497.00	1.00	13779.00	1.00	21254.00	17597.00	65859.00	14564.00
C11 H23 N3 O2	10828.00	1.00	1.00	70043.00	26775.00	12134.00	21263.00	22850.00	30268.00	26428.00	30311.00	27541.00	12496.00	30678.00	13005.00	14579.00	21277.00	24302.00	1.00	17849.00	15835.00	26347.00	47261.00	51729.00	19442.00
Malonic semialdehyde Esi- 4.132002 :21	90634.00	277608.00	78291.00	195149.00	120877.00	97500.00	102695.00	137780.00	113187.00	138586.00	114342.00	128458.00	66000.00	134123.00	86143.00	86960.00	95194.00	103994.00	52111.00	95131.00	80031.00	124953.00	150376.00	148580.00	103180.00
3,4-Dihydroxybenzaldehyde Esi- 0.8640002	79332.00	182533.00	129608.00	243889.00	189839.00	67660.00	106090.00	114612.00	182618.00	141076.00	123326.00	100696.00	69405.00	149625.00	85575.00	67345.00	183497.00	102567.00	56879.00	84883.00	125098.00	125332.00	177622.00	110361.00	86680.00
Idebenone Metabolite (QS-4)	16334.00	59268.00	27848.00	125575.00	39064.00	43788.00	177038.00	82470.00	275877.00	102627.00	60601.00	222866.00	42122.00	165755.00	62881.00	78782.00	150248.00	83904.00	27200.00	173479.00	70640.00	153380.00	77795.00	179934.00	70415.00
N-Carbamoylsarcosine	17074.00	76205.00	19059.00	56774.00	36646.00	16105.00	30684.00	24771.00	34141.00	32755.00	33031.00	32194.00	16600.00	30404.00	17832.00	17093.00	27541.00	23369.00	1.00	20463.00	27949.00	27801.00	62786.00	42687.00	19984.00
Trp Arg Met	44050.00	24513.00	36873.00	39232.00	58718.00	1.00	50909.00	1.00	43278.00	1.00	37689.00	15981.00	37596.00	19434.00	27416.00	1.00	19497.00	11774.00	1.00	1.00	10600.00	1.00	32774.00	22539.00	1.00
3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylic acid	69969.00	27049.00	30389.00	29499.00	32387.00	18909.00	21001.00	20839.00	36562.00	20144.00	35014.00	25954.00	21278.00	23238.00	29295.00	18249.00	20426.00	20557.00	20320.00	23428.00	21153.00	25533.00	39158.00	32179.00	19169.00
C13 H25 N O3	33012.00	18299.00	20663.00	27056.00	30521.00	18070.00	31658.00	14909.00	15296.00	17574.00	59836.00	12737.00	26498.00	35124.00	22544.00	61167.00	18867.00	22841.00	32705.00	54983.00	52958.00	35756.00	53874.00	23585.00	29923.00
C12 H17 N5 O9	93074.00	620229.00	91203.00	399118.00	201494.00	94169.00	134625.00	132817.00	210805.00	273410.00	167877.00	141729.00	66908.00	240227.00	79539.00	88415.00	140804.00	129179.00	40430.00	106725.00	95509.00	142045.00	233180.00	233933.00	123803.00
C12 H4 O9	1.00	63937.00	8986.00	12599.00	31506.00	17078.00	17325.00	43250.00	17535.00	56302.00	1.00	41537.00	19843.00	37165.00	29591.00	30790.00	49335.00	34268.00	14951.00	37912.00	25026.00	51416.00	31808.00	74390.00	30682.00
C25 H19 N5 O4	44259.00	26960.00	58818.00	58242.00	68539.00	73226.00	52739.00	63548.00	34083.00	52685.00	23869.00	36550.00	45521.00	26006.00	49284.00	40557.00	40505.00	49537.00	25598.00	42735.00	29536.00	36483.00	32376.00	23943.00	25025.00
C6 H8 O7 S	45703.00	34470.00	20798.00	25068.00	1.00	10853.00	89936.00	29368.00	59092.00	1.00	21504.00	66353.00	26225.00	77937.00	1.00	16489.00	24677.00	31618.00	25490.00	30940.00	1.00	62009.00	1.00	104762.00	44704.00
5?-Androstan-3?-ol-17-one sulfate Esi- 1.0389998	85206.00	230033.00	87059.00	447109.00	160637.00	87592.00	106622.00	116987.00	107962.00	125561.00	95008.00	100442.00	70925.00	100368.00	64412.00	83431.00	101149.00	131338.00	36760.00	85172.00	67694.00	115602.00	144297.00	223027.00	99317.00
C11 H12 O8 S Esi- 2.0289996	68684.00	46615.00	38057.00	22282.00	40864.00	1.00	1.00	32888.00	25210.00	33464.00	1.00	37065.00	32005.00	27734.00	1.00	22815.00	1.00	31041.00	1.00	1.00	33298.00	28902.00	103979.00	76164.00	33716.00
C21 H6 N O4	28583.00	27645.00	41603.00	33475.00	72353.00	9628.00	54843.00	1.00	29569.00	1.00	15296.00	1.00	17760.00	1.00	18324.00	1.00	28029.00	1.00	18668.00	1.00	36396.00	1.00	48891.00	1.00	1.00
C12 H15 N2 O13	37887.00	33540.00	29181.00	53347.00	39423.00	62936.00	47040.00	65304.00	25901.00	64931.00	30115.00	61005.00	20723.00	65862.00	44004.00	60159.00	57354.00	68808.00	13800.00	53731.00	38152.00	60014.00	14833.00	59998.00	59646.00
C19 H N2 O3	21381.00	75578.00	18064.00	70682.00	28200.00	1.00	21324.00	24082.00	30938.00	25574.00	25308.00	23565.00	1.00	27345.00	18572.00	20133.00	19728.00	23228.00	1.00	1.00	19346.00	19658.00	43787.00	28082.00	19846.00
Viscidulin I	39937.00	50727.00	39168.00	67671.00	58789.00	17696.00	51436.00	23875.00	69532.00	26879.00	60212.00	27369.00	23683.00	23791.00	26598.00	15331.00	35204.00	18252.00	15745.00	14085.00	30720.00	20451.00	63034.00	25299.00	14605.00
C12 H20 O5	1.00	117214.00	1.00	121909.00	74367.00	23948.00	90222.00	37826.00	98517.00	94265.00	35286.00	100490.00	56532.00	105979.00	46278.00	35210.00	95135.00	71524.00	44480.00	49993.00	54979.00	72103.00	111507.00	142584.00	73524.00
C8 H17 N O6 Esi- 4.171999	105700.00	1297075.00	116150.00	487243.00	217725.00	88352.00	159424.00	145763.00	230800.00	259437.00	206372.00	188168.00	91537.00	273440.00	91849.00	98669.00	177757.00	144688.00	54760.00	120801.00	114976.00	180142.00	264786.00	311857.00	133138.00
Istamycin FU-10	1.00	81523.00	1.00	24291.00	29983.00	1.00	1.00	12322.00	13273.00	66141.00	1.00	25537.00	1.00	44703.00	1.00	10601.00	25683.00	19461.00	1.00	14771.00	1.00	25547.00	19695.00	50068.00	19227.00
C25 H8 N2 O6 Esi- 1.0680003	1.00	20505.00	23754.00	21430.00	21432.00	18865.00	19486.00	1.00	26166.00	21667.00	27924.00	23778.00	24218.00	22596.00	20272.00	23033.00	26842.00	18443.00	27403.00	17385.00	23651.00	29058.00	19245.00	19476.00	19768.00
2-Hydroxypyridine	11905.00	75685.00	12222.00	59002.00	23230.00	12107.00	16750.00	15798.00	19994.00	18392.00	21615.00	18829.00	1.00	20353.00	10840.00	1.00	18047.00	12547.00	1.00	12107.00	13403.00	17140.00	40965.00	30512.00	10674.00
Adefovir	1.00	74661.00	1.00	69127.00	1.00	17859.00	1.00	25246.00	1.00	1.00	21162.00	37785.00	1.00	27557.00	1.00	1.00	1.00	32050.00	1.00	1.00	11068.00	1.00	28108.00	63651.00	12644.00
4-Carboxy-4-hydroxy-2-oxoadipate	14394.00	1.00	22972.00	1.00	34387.00	25618.00	46429.00	27531.00	41115.00	21824.00	79152.00	33420.00	1.00	31522.00	14345.00	16982.00	1.00	26002.00	17769.00	23457.00	29347.00	26576.00	50405.00	27450.00	25515.00
C17 H26 N5 O4	1.00	103984.00	1.00	42361.00	33109.00	1.00	27400.00	1.00	49392.00	36141.00	20005.00	26339.00	1.00	33897.00	1.00	1.00	49472.00	25855.00	1.00	1.00	1.00	26090.00	41480.00	60003.00	19087.00
C16 H4 O17	10665.00	65036.00	1.00	59963.00	21088.00	31680.00	14893.00	41237.00	14853.00	65236.00	1.00	48340.00	11790.00	25672.00	18376.00	34434.00	29065.00	51233.00	1.00	27668.00	22867.00	42736.00	34514.00	39268.00	28820.00
Ala Pro Asp	1.00	19256.00	1.00	20139.00	22182.00	19341.00	1.00	31538.00	1.00	42021.00	1.00	40672.00	1.00	45461.00	18927.00	34058.00	33653.00	49258.00	1.00	40529.00	18680.00	36813.00	19527.00	67145.00	34356.00
C13 H11 N4 O6	1.00	60567.00	1.00	75071.00	31468.00	1.00	30901.00	28301.00	16547.00	26685.00	18137.00	33271.00	1.00	34858.00	18591.00	1.00	42910.00	21438.00	18744.00	29963.00	25118.00	44849.00	85488.00	67108.00	40945.00
Asp Glu Arg	1.00	226813.00	1.00	94742.00	13928.00	1.00	13061.00	18770.00	15627.00	28971.00	10652.00	20897.00	1.00	24973.00	1.00	1.00	1.00	14074.00	1.00	1.00	1.00	18649.00	48853.00	35878.00	16031.00
C15 H7 N S	41239.00	99998.00	53776.00	137479.00	96919.00	36350.00	51837.00	59397.00	44205.00	60375.00	32219.00	70939.00	29052.00	79788.00	32932.00	48789.00	86777.00	46720.00	48970.00	57372.00	61776.00	77488.00	181187.00	113898.00	69633.00
C13 H5 N O14	1.00	20559.00	1.00	13787.00	15380.00	1.00	1.00	1.00	1.00	21117.00	1.00	23786.00	1.00	36805.00	1.00	19492.00	23504.00	26902.00	1.00	29601.00	14109.00	27398.00	22791.00	66362.00	26243.00
2,4-Dihydroxy-3,4-Dimethoxy-4'-Ethoxybenzophenone	1.00	65104.00	1.00	66639.00	22773.00	1.00	15448.00	17613.00	20510.00	23972.00	24709.00	22494.00	1.00	23184.00	9985.00	1.00	13776.00	16512.00	1.00	13808.00	10390.00	18993.00	33205.00	37386.00	13458.00
C13 H18 N9 O7	1.00	41108.00	1.00	77190.00	1.00	1.00	1.00	1.00	1.00	41428.00	1.00	39734.00	1.00	46000.00	1.00	1.00	1.00	19296.00	1.00	21766.00	20274.00	41226.00	128294.00	116302.00	28233.00
C26 H9 O	1.00	118218.00	1.00	97365.00	33259.00	1.00	24401.00	23660.00	28089.00	36172.00	40059.00	28068.00	1.00	36344.00	1.00	1.00	24366.00	26238.00	1.00	16692.00	38784.00	27028.00	75694.00	52318.00	18160.00
Trihomomethionine	1.00	68411.00	1.00	69405.00	1.00	1.00	1.00	1.00	1.00	1.00	21672.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	18285.00	18403.00	1.00
Dihydromethysticin	1.00	1.00	10449.00	68480.00	23268.00	10472.00	11053.00	14664.00	11051.00	1.00	10654.00	21505.00	1.00	1.00	1.00	9876.00	13216.00	17667.00	1.00	14870.00	10845.00	19775.00	26172.00	25593.00	14066.00
C24 H36 N3 O5 S2 Esi- 1.4360005	122667.00	117750.00	92280.00	177994.00	124135.00	132549.00	142827.00	154405.00	90253.00	160050.00	89930.00	157212.00	73820.00	152226.00	113809.00	139780.00	151768.00	160552.00	55537.00	137156.00	122757.00	143923.00	62986.00	147722.00	145276.00
D-Glutamate	1.00	112675.00	1.00	111509.00	33184.00	1.00	22141.00	50702.00	30607.00	48297.00	1.00	61425.00	1.00	37026.00	1.00	25753.00	35571.00	37050.00	1.00	27407.00	21164.00	47468.00	155369.00	111050.00	32147.00
C10 H4 O6 S2	46503.00	15639.00	32638.00	28021.00	40152.00	49489.00	46189.00	47061.00	33879.00	39384.00	33747.00	47906.00	27839.00	51456.00	36531.00	49490.00	46225.00	47013.00	17194.00	37492.00	42688.00	49259.00	16679.00	30557.00	39155.00
C14 H4 N6 O2	16360.00	69384.00	19420.00	55893.00	42264.00	18583.00	38469.00	18161.00	51072.00	28668.00	67989.00	28908.00	13528.00	38032.00	18345.00	10739.00	18800.00	16760.00	10263.00	18048.00	24452.00	23770.00	47376.00	41344.00	17081.00
N-hexanoyl-L-Homoserine lactone	26033.00	39582.00	25625.00	69254.00	56013.00	20786.00	34136.00	26194.00	34144.00	26836.00	23624.00	43657.00	71768.00	37388.00	29584.00	24915.00	41586.00	23663.00	1.00	29423.00	57571.00	35116.00	35864.00	46832.00	38522.00
C20 H9 N2 O5 Esi- 0.941	16723.00	170282.00	18440.00	95376.00	41944.00	16516.00	24343.00	28649.00	33117.00	31775.00	40157.00	33510.00	1.00	25643.00	1.00	1.00	22021.00	19332.00	1.00	1.00	29361.00	19621.00	89556.00	34738.00	1.00
L-Arabitol Esi- 2.6370008	2058956.00	1.00	2047538.00	116927.00	367528.00	280111.00	2402253.00	72018.00	3309961.00	96540.00	3659440.00	68010.00	1581311.00	287631.00	780186.00	100219.00	156900.00	40392.00	1233725.00	128523.00	147414.00	92958.00	63227.00	90605.00	114814.00
Methdilazine Esi- 4.749	1.00	75097.00	1.00	24520.00	1.00	1.00	1.00	17601.00	1.00	34281.00	1.00	28232.00	1.00	30374.00	1.00	1.00	17536.00	20160.00	1.00	19293.00	1.00	26618.00	24061.00	82191.00	18201.00
Trimethylolpropane triacrylate	1.00	1.00	1.00	27139.00	1.00	1.00	39861.00	12820.00	39343.00	35609.00	1.00	44020.00	1.00	44389.00	1.00	19131.00	26183.00	14074.00	1.00	64531.00	15547.00	48967.00	1.00	53821.00	35033.00
C21 H	16921.00	109203.00	12794.00	140387.00	33236.00	46961.00	57452.00	57338.00	19771.00	63373.00	32497.00	64950.00	29291.00	67360.00	30472.00	54399.00	58024.00	80101.00	24182.00	47679.00	33670.00	68589.00	83797.00	129103.00	70466.00
C22 H32 N11 O S	16883.00	30865.00	17027.00	17604.00	31029.00	29711.00	27279.00	46037.00	42344.00	44959.00	15932.00	61902.00	18337.00	61845.00	29460.00	39068.00	59449.00	54916.00	31593.00	49587.00	43556.00	62684.00	50185.00	69879.00	58991.00
Arene oxide Esi- 0.7579999	15502.00	72873.00	17602.00	67017.00	28828.00	15743.00	28119.00	18154.00	48578.00	18094.00	49863.00	21404.00	15632.00	23731.00	13786.00	16101.00	19899.00	22834.00	11474.00	19330.00	19597.00	21697.00	44565.00	25858.00	16212.00
3-Sulfomuconate Esi- 3.284	41824.00	246296.00	26105.00	79327.00	69725.00	1.00	52340.00	1.00	61557.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	61493.00	1.00	27907.00	1.00	70886.00	1.00	140173.00	69568.00	1.00
C11 H12 N4 O Esi- 2.077	59784.00	678252.00	84278.00	1383720.00	73918.00	137590.00	65727.00	343738.00	43097.00	305818.00	652084.00	466205.00	82416.00	149200.00	94124.00	111108.00	111309.00	428105.00	35062.00	140922.00	72971.00	466250.00	165591.00	91563.00	319609.00
Coenzyme Q1	53070.00	155539.00	26447.00	213274.00	102501.00	49515.00	62120.00	31771.00	48378.00	40065.00	23607.00	29142.00	43325.00	26217.00	25683.00	1.00	29485.00	35396.00	21457.00	23894.00	41869.00	20225.00	92546.00	63662.00	22318.00
Medicagol	1.00	68877.00	1.00	62638.00	1.00	1.00	12106.00	1.00	18911.00	1.00	20458.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	39374.00	21558.00	1.00
C15 H22 N6 O8 Esi- 4.8649983	1.00	90490.00	1.00	26973.00	1.00	1.00	1.00	26642.00	1.00	42121.00	1.00	37801.00	24405.00	44375.00	18330.00	17572.00	1.00	26825.00	1.00	22250.00	1.00	34821.00	76352.00	74728.00	24098.00
Hypoglycin B	1.00	82413.00	1.00	69205.00	1.00	1.00	1.00	1.00	1.00	15605.00	12019.00	14280.00	1.00	13223.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	12825.00	52827.00	29694.00	1.00
C3 H3 N O2	24489.00	60858.00	25818.00	71724.00	58088.00	32480.00	34629.00	33608.00	41959.00	61558.00	49283.00	61270.00	19526.00	54215.00	20187.00	21095.00	39431.00	37743.00	18070.00	35810.00	41006.00	55617.00	74539.00	86507.00	37800.00
C11 H16 N O14	46079.00	25734.00	30191.00	62018.00	46935.00	54914.00	49055.00	69096.00	26550.00	61335.00	28864.00	63188.00	23708.00	62787.00	44325.00	61717.00	56282.00	65022.00	1.00	45905.00	35195.00	66497.00	16425.00	58420.00	57774.00
C26 H11 N2 O	22862.00	86508.00	17441.00	1.00	26800.00	1.00	1.00	1.00	17426.00	1.00	1.00	1.00	1.00	22580.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	19725.00	1.00	29733.00	1.00
C21 H8 N9 O2 Esi- 0.9050002	44367.00	59887.00	21318.00	53384.00	39482.00	48210.00	57541.00	56497.00	74369.00	49408.00	69619.00	23893.00	33876.00	36462.00	34013.00	49786.00	19296.00	27182.00	54309.00	17907.00	78264.00	36096.00	42850.00	26352.00	34630.00
C9 H15 N3 O5 Esi- 4.826002 :24	23889.00	136601.00	29744.00	125970.00	78837.00	22652.00	44749.00	35020.00	70995.00	54706.00	60360.00	52481.00	16836.00	59664.00	24213.00	27156.00	45970.00	49611.00	15964.00	39887.00	35373.00	65522.00	95914.00	138041.00	38169.00
2-Oxo-6-methylthiohexanoic acid	16664.00	1.00	21088.00	1.00	30243.00	31151.00	59860.00	65739.00	80024.00	23854.00	70505.00	67444.00	18329.00	65133.00	18538.00	24126.00	67434.00	54970.00	40474.00	43881.00	45451.00	32079.00	87952.00	61287.00	63435.00
4-Guanidinobutanoate	19224.00	73249.00	19381.00	46793.00	37260.00	33699.00	20518.00	62497.00	30266.00	45503.00	10352.00	43302.00	21711.00	43368.00	22612.00	28807.00	46546.00	33852.00	1.00	27024.00	38792.00	31998.00	31821.00	68196.00	25248.00
C14 H4 O6	27451.00	58596.00	24106.00	39346.00	37634.00	31742.00	30153.00	26836.00	32216.00	29276.00	45181.00	23565.00	41507.00	19551.00	21187.00	20962.00	15738.00	13943.00	15527.00	14062.00	24589.00	15370.00	54409.00	16921.00	19486.00
C9 H18 O3 S	20011.00	50019.00	17870.00	26076.00	29734.00	18973.00	20582.00	22229.00	22515.00	25751.00	26485.00	30397.00	15224.00	39704.00	14661.00	22025.00	17654.00	21680.00	1.00	15364.00	20265.00	23998.00	64924.00	55657.00	24228.00
C12 H11 N O2 S	18235.00	28894.00	19638.00	40800.00	39475.00	18686.00	27588.00	19573.00	33264.00	26931.00	37891.00	24689.00	17059.00	20296.00	16469.00	16579.00	19938.00	28410.00	1.00	19473.00	19324.00	24524.00	19307.00	31512.00	19254.00
20?-Dihydroprednisone	33952.00	67326.00	32625.00	104498.00	41871.00	41807.00	30639.00	39594.00	34191.00	35826.00	33732.00	32002.00	27948.00	46284.00	37395.00	59797.00	33646.00	51748.00	15687.00	42079.00	22763.00	46664.00	58672.00	88602.00	56329.00
1,2-Bis(4-nitrophenyl)ethane	1.00	65143.00	1.00	49694.00	1.00	1.00	1.00	1.00	1.00	19377.00	1.00	11692.00	1.00	11811.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	17281.00	1.00
Sulfometuron methyl	1.00	40636.00	1.00	37524.00	1.00	1.00	1.00	23870.00	1.00	34694.00	1.00	40248.00	1.00	45967.00	1.00	1.00	1.00	31177.00	1.00	28356.00	1.00	36393.00	46949.00	79076.00	30734.00
(3S,7R)-iso-jasmonic acid	37255.00	212629.00	36590.00	92016.00	49123.00	45869.00	35984.00	115437.00	41417.00	1.00	1.00	35240.00	1.00	18100.00	30473.00	79761.00	17829.00	31060.00	17021.00	29501.00	34677.00	167435.00	85294.00	55020.00	25246.00
C7 H3 N O3 S2	45881.00	38897.00	47856.00	43709.00	60815.00	46591.00	71586.00	33700.00	69437.00	44517.00	70019.00	43035.00	34223.00	53029.00	42076.00	31203.00	40072.00	33741.00	37222.00	38374.00	57696.00	36547.00	53851.00	51996.00	37517.00
C15 H20 N4 O16	1.00	43783.00	1.00	79785.00	1.00	1.00	1.00	1.00	1.00	15497.00	1.00	16135.00	1.00	17969.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	15309.00	1.00	28101.00	1.00
Trithionic acid	62015.00	1.00	14280.00	1.00	1.00	57582.00	59191.00	54265.00	61007.00	45616.00	58920.00	41051.00	54962.00	79176.00	68680.00	61056.00	57390.00	1.00	60518.00	38603.00	52604.00	34911.00	52452.00	44168.00	62233.00
C7 H2 O	68726.00	115735.00	69241.00	110166.00	100959.00	70890.00	53274.00	68956.00	80123.00	75721.00	82071.00	94212.00	73987.00	77080.00	81175.00	70778.00	64156.00	73223.00	73979.00	94979.00	78567.00	94363.00	73823.00	97257.00	77035.00
N-Nitrosoproline Esi- 3.014	52124.00	459829.00	55442.00	153251.00	113305.00	34319.00	100185.00	54586.00	123552.00	74699.00	116023.00	70979.00	33005.00	78363.00	41028.00	40898.00	74433.00	59125.00	29031.00	50570.00	59072.00	72199.00	138923.00	121076.00	56658.00
Trp Ser Ser	1.00	220450.00	1.00	28446.00	11951.00	12701.00	11908.00	31626.00	19602.00	55214.00	15722.00	36542.00	23098.00	50634.00	22703.00	19098.00	28298.00	29237.00	9205.00	23431.00	19783.00	38083.00	58563.00	64939.00	30610.00
3,5-Diiodo-4-hydroxyphenylpyruvate	34046.00	1.00	26666.00	25101.00	68604.00	12873.00	19466.00	16279.00	15903.00	1.00	1.00	1.00	1.00	1.00	24903.00	1.00	31064.00	26568.00	1.00	1.00	25694.00	1.00	1.00	9847.00	1.00
C9 H3 N2 O5 S4	13373.00	33619.00	1.00	30056.00	26381.00	13080.00	20224.00	24362.00	26012.00	36141.00	29862.00	37309.00	12618.00	52455.00	19931.00	36862.00	24238.00	46119.00	1.00	38209.00	21403.00	52919.00	34707.00	63573.00	46017.00
C9 H10 N8 O4	1.00	96224.00	1.00	25969.00	1.00	11076.00	1.00	26793.00	1.00	36083.00	1.00	60059.00	1.00	65404.00	9861.00	18449.00	24353.00	39790.00	1.00	34321.00	19766.00	63910.00	43715.00	58647.00	39536.00
Met Cys Thr	52332.00	1.00	49936.00	1.00	35602.00	42312.00	37380.00	1.00	51245.00	1.00	100467.00	1.00	49492.00	34401.00	37851.00	1.00	27961.00	1.00	31700.00	31936.00	26946.00	1.00	1.00	1.00	25658.00
2-heptenedial Esi- 1.7179996	53959.00	129698.00	44077.00	109536.00	86792.00	33594.00	67725.00	52153.00	94592.00	62826.00	47801.00	70235.00	37439.00	75041.00	49755.00	33015.00	105104.00	59127.00	25506.00	45233.00	48853.00	71261.00	125665.00	124654.00	53248.00
C24 H2 N O Esi- 2.0919995	32341.00	1.00	48548.00	25928.00	22083.00	38896.00	45481.00	64906.00	41523.00	54050.00	24700.00	50358.00	45953.00	18864.00	28290.00	42945.00	32477.00	56593.00	23907.00	31688.00	21387.00	51256.00	39638.00	40955.00	41969.00
N-Acetylvanilalanine	29327.00	271624.00	28291.00	81592.00	75548.00	1.00	60402.00	1.00	55071.00	44707.00	1.00	57996.00	25945.00	95524.00	18114.00	1.00	14051.00	37219.00	1.00	34822.00	1.00	74765.00	69885.00	214690.00	54039.00
C12 H14 N6 O11 S	1.00	34566.00	1.00	1.00	1.00	1.00	1.00	17630.00	21547.00	33771.00	1.00	32862.00	1.00	41298.00	11566.00	16081.00	39037.00	24502.00	1.00	23592.00	12588.00	29789.00	19976.00	57593.00	30042.00
Apiole	36495.00	182529.00	32651.00	251914.00	32166.00	80386.00	1.00	96930.00	143855.00	87889.00	1.00	125432.00	64859.00	94199.00	62400.00	69354.00	109087.00	85834.00	1.00	50785.00	59843.00	98528.00	1.00	183672.00	66018.00
C12 H12 N2 O6	67704.00	120370.00	62952.00	189163.00	124653.00	92063.00	122441.00	97410.00	119008.00	137457.00	97073.00	166847.00	66847.00	153631.00	64555.00	111584.00	83191.00	88061.00	50256.00	75873.00	86122.00	119001.00	155690.00	183769.00	117683.00
C11 H7 N9 O4	39801.00	31738.00	40620.00	49282.00	58356.00	16479.00	47909.00	19311.00	60935.00	20024.00	64213.00	22539.00	22945.00	20681.00	24366.00	1.00	33535.00	13053.00	14892.00	1.00	27476.00	16617.00	55733.00	19041.00	12751.00
C10 H18 N2 O4	1.00	254970.00	1.00	91798.00	15187.00	1.00	1.00	1.00	13413.00	24596.00	1.00	22257.00	1.00	26281.00	1.00	1.00	15532.00	1.00	59167.00	1.00	178113.00	1.00	195509.00	33184.00	1.00
Asp Gln Asp	13239.00	1.00	13242.00	1.00	37233.00	50833.00	42828.00	72414.00	50831.00	33737.00	40306.00	35617.00	50957.00	35860.00	44825.00	39475.00	70257.00	69228.00	17307.00	53403.00	43127.00	61927.00	24204.00	24333.00	55307.00
C19 H5 N2 O7	1.00	97064.00	1.00	50719.00	33542.00	1.00	30506.00	15765.00	24160.00	37009.00	1.00	81900.00	1.00	61053.00	19771.00	14147.00	18996.00	27522.00	26404.00	33150.00	82934.00	84945.00	171751.00	122824.00	61139.00
C14 H12 N O8	23412.00	60769.00	27701.00	22551.00	64593.00	1.00	21143.00	1.00	22265.00	1.00	17688.00	1.00	28321.00	1.00	46149.00	1.00	53102.00	1.00	22680.00	1.00	50136.00	1.00	67076.00	15605.00	1.00
3-hydroxy-sebacic acid	36920.00	684962.00	38040.00	456558.00	63492.00	59514.00	75241.00	93134.00	150145.00	98894.00	209691.00	115023.00	56441.00	127025.00	64757.00	122037.00	98359.00	207232.00	35012.00	95703.00	59556.00	178996.00	144908.00	260682.00	108254.00
4-hydroxy Nonenal Alkyne Esi- 1.3390003 :25	400862.00	2517256.00	387647.00	3440352.00	747488.00	515833.00	628741.00	519565.00	797781.00	588894.00	1247411.00	575112.00	476069.00	699838.00	359541.00	380338.00	484759.00	525946.00	302948.00	449083.00	593447.00	702604.00	1480035.00	1105508.00	449358.00
5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide	1.00	46303.00	12396.00	29954.00	28166.00	11600.00	20140.00	18545.00	26761.00	30542.00	19388.00	27840.00	13038.00	30827.00	16080.00	15006.00	20787.00	21927.00	1.00	26027.00	12965.00	35388.00	31478.00	72682.00	26388.00
Epioritin-4beta-ol Esi- 2.8860006	12529.00	78752.00	13149.00	36147.00	28141.00	1.00	1.00	21314.00	16008.00	42746.00	1.00	20348.00	1.00	17806.00	1.00	1.00	18250.00	29786.00	1.00	16896.00	1.00	33384.00	1.00	61794.00	18093.00
8-Prenyleriodictyol	56702.00	28766.00	45729.00	43214.00	55080.00	43700.00	46492.00	50152.00	39194.00	48758.00	46505.00	53241.00	49181.00	35055.00	43489.00	48736.00	43757.00	47277.00	66598.00	43249.00	48122.00	46812.00	61589.00	48731.00	67127.00
C14 H18 N2 O2	1.00	45490.00	1.00	61634.00	9453.00	14906.00	1.00	22784.00	1.00	28014.00	1.00	25409.00	13902.00	35073.00	13284.00	18891.00	14736.00	31204.00	1.00	22735.00	18071.00	28347.00	37523.00	47906.00	27592.00
2-Hydroxycinnamic acid Esi- 1.2050003	101728.00	89910.00	76179.00	208508.00	117032.00	94256.00	117553.00	121270.00	206233.00	164476.00	189148.00	157294.00	114597.00	147731.00	105602.00	120040.00	86846.00	120143.00	72936.00	91260.00	120058.00	85632.00	129740.00	130345.00	84937.00
Acetic acid	105501.00	1.00	183936.00	1.00	202419.00	1.00	99847.00	389021.00	120118.00	1.00	318364.00	219970.00	1.00	1.00	302587.00	142138.00	1.00	183043.00	127954.00	1.00	1.00	367239.00	1.00	247450.00	182959.00
13,13-dimethyl-tetradecanoic acid	13682.00	51856.00	14384.00	59255.00	28568.00	19221.00	19910.00	22197.00	28583.00	29989.00	32201.00	28829.00	13743.00	29795.00	12479.00	16068.00	20338.00	25692.00	1.00	19230.00	17546.00	28655.00	41526.00	49799.00	18734.00
C12 H2 O8 S3	1.00	1.00	1.00	1.00	63136.00	1.00	13521.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	14010.00	1.00	19567.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
C25 H N2 O6	80018.00	74672.00	82388.00	94359.00	97180.00	44227.00	65889.00	86743.00	55525.00	97910.00	70797.00	114679.00	38463.00	111811.00	58398.00	89728.00	74254.00	74795.00	101268.00	93217.00	107714.00	116826.00	83178.00	112436.00	111448.00
Ethyl Oxalacetate Esi- 1.5520008	29103.00	99235.00	37730.00	47983.00	56634.00	41038.00	39898.00	53855.00	86259.00	100399.00	57734.00	79033.00	41096.00	127419.00	43139.00	58061.00	115913.00	114141.00	59818.00	103234.00	77296.00	115884.00	84348.00	221051.00	83792.00
C13 H22 N2 O4 Esi- 4.9550014	79611.00	289861.00	72721.00	208075.00	12322.00	91911.00	92665.00	17911.00	18060.00	18931.00	73982.00	17737.00	62067.00	18691.00	60046.00	61373.00	85089.00	17477.00	33739.00	82313.00	71954.00	26150.00	42599.00	30860.00	77624.00
Chamuvaritin	1.00	235338.00	1.00	62239.00	15963.00	1.00	1.00	1.00	15238.00	29141.00	19412.00	18166.00	1.00	20596.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	49656.00	28514.00	1.00
C14 H2 N O2 Esi- 0.7479998	71877.00	242611.00	93597.00	229254.00	129502.00	152878.00	133125.00	204943.00	137249.00	260266.00	105013.00	262442.00	89417.00	284435.00	98513.00	156956.00	109334.00	203770.00	82920.00	189493.00	142223.00	224699.00	254597.00	345167.00	208571.00
?-Thiophenecarboxylic acid	42016.00	56362.00	62019.00	40430.00	68037.00	23013.00	24759.00	53046.00	39871.00	20746.00	22936.00	16541.00	35090.00	14182.00	29892.00	22060.00	53226.00	26029.00	15187.00	15056.00	66414.00	17691.00	16323.00	24140.00	10929.00
C12 H16 O9	60460.00	84565.00	26647.00	31414.00	28249.00	1.00	20599.00	1.00	19977.00	24698.00	1.00	18908.00	1.00	30431.00	1.00	1.00	1.00	1.00	1.00	1.00	17958.00	16946.00	60616.00	40732.00	16142.00
20-acetoxy-clavulone I	41941.00	165493.00	39312.00	100470.00	52054.00	62188.00	67929.00	60869.00	51098.00	82352.00	44006.00	94498.00	33653.00	107225.00	47808.00	62661.00	57613.00	78353.00	38104.00	69509.00	60709.00	86914.00	38781.00	135588.00	75840.00
5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate Esi- 1.6409998	732664.00	1.00	186454.00	384156.00	316161.00	573286.00	588217.00	829719.00	208311.00	270010.00	479606.00	661376.00	483855.00	425402.00	867766.00	643281.00	928871.00	1006228.00	221713.00	761730.00	372845.00	695817.00	323599.00	553539.00	708922.00
C14 H12 N10 O2	15685.00	247308.00	30070.00	37020.00	22712.00	19288.00	15967.00	36400.00	34965.00	42518.00	15899.00	40515.00	18933.00	24913.00	1.00	21639.00	29846.00	31558.00	1.00	23664.00	1.00	34521.00	36939.00	43440.00	26580.00
Trp Ser Leu	1.00	190455.00	1.00	76010.00	38655.00	1.00	34283.00	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	103217.00	66569.00	1.00
C11 H11 N6 O	70606.00	158974.00	78267.00	223793.00	67092.00	1.00	60271.00	95936.00	68947.00	99876.00	68390.00	125639.00	38609.00	82487.00	1.00	1.00	79210.00	1.00	1.00	1.00	1.00	107433.00	115362.00	206279.00	88147.00
C10 H16 O5 Esi- 1.347	72410.00	167673.00	65412.00	129117.00	72558.00	44065.00	26550.00	86996.00	96162.00	33275.00	42173.00	117821.00	88368.00	101345.00	58331.00	60060.00	105541.00	67743.00	78606.00	78225.00	77888.00	88857.00	120263.00	190447.00	90581.00
C10 H8 O15 S	14252.00	63671.00	12817.00	61225.00	25789.00	31442.00	17022.00	46312.00	17299.00	65676.00	1.00	40316.00	15559.00	28120.00	21115.00	34956.00	30302.00	51606.00	1.00	30666.00	26166.00	37541.00	33334.00	38219.00	30778.00
C24 H39 N4 O4	18242.00	28387.00	12616.00	69497.00	21416.00	24509.00	19866.00	23196.00	38010.00	40355.00	1.00	35360.00	22826.00	34513.00	20737.00	13349.00	28122.00	24798.00	1.00	21168.00	17347.00	26407.00	28969.00	40592.00	15073.00
C13 H10 N3 O2	40023.00	165069.00	45897.00	131281.00	78327.00	61470.00	34347.00	125638.00	56609.00	148227.00	1.00	151335.00	80723.00	115399.00	57692.00	76885.00	99998.00	123423.00	41102.00	105235.00	104871.00	137966.00	149131.00	226942.00	101209.00
C9 H6 N3 O7	1.00	153384.00	59008.00	129397.00	81789.00	1.00	79102.00	1.00	45536.00	111667.00	37631.00	1.00	41473.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	46993.00	1.00	1.00
C13 H7 N4 O7 S	15235.00	17288.00	18623.00	56725.00	22427.00	1.00	19427.00	26627.00	24515.00	32100.00	34987.00	35083.00	14273.00	17080.00	1.00	15667.00	19364.00	31120.00	1.00	21360.00	15276.00	34800.00	28876.00	42418.00	21413.00
C22 H13 N3 S	1.00	57849.00	1.00	53553.00	18433.00	1.00	18091.00	1.00	24533.00	15389.00	1.00	15059.00	1.00	18774.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	14326.00	24392.00	28576.00	1.00
C11 H8 N O13	18162.00	1.00	1.00	23913.00	19004.00	1.00	29505.00	23342.00	27306.00	1.00	21577.00	28406.00	21811.00	14493.00	26461.00	17594.00	60442.00	20073.00	44545.00	22652.00	48574.00	26372.00	51227.00	31169.00	19023.00
C4 H7 N5 O2	58287.00	1.00	98998.00	61538.00	135545.00	123494.00	192395.00	215920.00	110825.00	164413.00	100790.00	229327.00	92289.00	234039.00	57268.00	164454.00	68040.00	41918.00	1.00	188188.00	26071.00	79378.00	1.00	229286.00	197770.00
AG-123	29034.00	80285.00	39478.00	55629.00	66435.00	74759.00	35678.00	103400.00	34761.00	38449.00	32296.00	55641.00	31416.00	70206.00	58030.00	65737.00	103696.00	59563.00	52161.00	77243.00	59883.00	104501.00	135674.00	44337.00	82590.00
C13 H3 N5 O	1.00	45805.00	1.00	1.00	43591.00	1.00	37606.00	1.00	62886.00	1.00	27996.00	1.00	1.00	1.00	1.00	1.00	19222.00	1.00	1.00	1.00	22764.00	1.00	37608.00	1.00	1.00
trans-4-methoxy-4'-nitrostilbene oxide	1.00	56967.00	1.00	64323.00	20937.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11553.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	39502.00	24800.00	1.00
C17 H2 N3 O18	13863.00	56175.00	1.00	56930.00	19647.00	24679.00	14692.00	41370.00	12698.00	58564.00	1.00	37898.00	11076.00	25806.00	22898.00	31483.00	25457.00	51483.00	1.00	24523.00	22898.00	33305.00	30038.00	36936.00	22981.00
C28 H46 N2 O9 S	42711.00	41579.00	40061.00	57241.00	64770.00	43745.00	44942.00	49517.00	45273.00	49022.00	45782.00	48431.00	40808.00	46056.00	39823.00	37503.00	46225.00	49238.00	21269.00	43353.00	44578.00	50995.00	54291.00	43501.00	43196.00
Aziridyl benzoquinone	1.00	49962.00	1.00	58118.00	11664.00	1.00	1.00	1.00	1.00	1.00	21918.00	12450.00	1.00	12843.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	21334.00	22584.00	1.00
C7 H2 N O8	1.00	1.00	1.00	1.00	51552.00	20240.00	1.00	57981.00	1.00	65919.00	1.00	1.00	21770.00	45682.00	28557.00	33679.00	16184.00	49139.00	1.00	11597.00	1.00	1.00	1.00	9366.00	1.00
C8 H7 N7	1.00	59416.00	1.00	36991.00	22941.00	1.00	16447.00	10909.00	19154.00	15420.00	16563.00	14067.00	1.00	17560.00	1.00	1.00	15666.00	12867.00	1.00	1.00	1.00	14327.00	26560.00	26006.00	1.00
C5 H3 N2 O5 S3	36942.00	44335.00	27998.00	30487.00	30119.00	29511.00	53542.00	23030.00	58684.00	17689.00	46761.00	12979.00	27121.00	11777.00	25545.00	12238.00	20597.00	13250.00	43739.00	12484.00	61323.00	12441.00	37113.00	10315.00	12797.00
(+)-Isostearic acid Esi- 1.0599997	64112.00	59069.00	52512.00	65218.00	62825.00	58402.00	66056.00	48160.00	53737.00	63755.00	55845.00	57327.00	71841.00	61663.00	60040.00	73934.00	47466.00	65705.00	59399.00	44582.00	52997.00	55775.00	64282.00	62263.00	55402.00
Methyl propenyl ketone	17456.00	69662.00	1.00	85449.00	19084.00	18553.00	14939.00	32704.00	32527.00	55439.00	34788.00	58166.00	22507.00	45254.00	18708.00	25001.00	26719.00	28057.00	1.00	31690.00	27903.00	46729.00	32431.00	63659.00	48393.00
C28 H3 N4 O4	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	1.00	1.00
C12 H24 O5	1.00	95221.00	31386.00	109919.00	21624.00	41750.00	28942.00	51787.00	64102.00	81422.00	51535.00	81830.00	37348.00	45066.00	45365.00	26718.00	50563.00	53032.00	1.00	43278.00	26216.00	63895.00	42964.00	104726.00	36593.00
C7 H6 O7 S Esi- 1.535	68803.00	989081.00	49185.00	882862.00	147045.00	185317.00	136567.00	213026.00	167130.00	76012.00	228382.00	143531.00	35580.00	84018.00	33842.00	61520.00	113277.00	91698.00	1.00	55161.00	64048.00	18871.00	270844.00	107392.00	46408.00
11-Oxo-androsterone glucuronide Esi- 5.452	85057.00	521655.00	86784.00	709771.00	176304.00	98183.00	106397.00	144461.00	92514.00	161832.00	120928.00	125107.00	36207.00	154525.00	77238.00	116073.00	106493.00	166819.00	20893.00	121094.00	28401.00	180960.00	178214.00	269723.00	129538.00
C25 H34 N11 O9	1.00	14560.00	1.00	35480.00	1.00	14179.00	1.00	26413.00	1.00	39186.00	1.00	34588.00	15142.00	33444.00	10902.00	1.00	1.00	17944.00	1.00	15913.00	12386.00	25109.00	48406.00	64438.00	17439.00
C15 H26 O5	1.00	63161.00	1.00	55266.00	1.00	1.00	1.00	1.00	1.00	1.00	16298.00	21171.00	1.00	27840.00	1.00	17064.00	23216.00	28701.00	1.00	18883.00	15771.00	29634.00	43904.00	46128.00	22939.00
C11 H13 N11 O6	17934.00	30115.00	17835.00	61985.00	35740.00	19397.00	25444.00	28229.00	32621.00	39999.00	34803.00	33616.00	13083.00	37560.00	14925.00	16722.00	24236.00	25331.00	1.00	22154.00	19424.00	30445.00	45152.00	49083.00	22217.00
Biflorin	1.00	1.00	1.00	56919.00	20501.00	1.00	1.00	1.00	12726.00	1.00	15189.00	13964.00	1.00	15938.00	1.00	1.00	12216.00	1.00	1.00	1.00	1.00	13179.00	17613.00	21725.00	1.00
Methylophiopogonone B	1.00	61999.00	1.00	29661.00	1.00	1.00	1.00	12037.00	1.00	16432.00	1.00	13224.00	1.00	20726.00	1.00	1.00	1.00	13062.00	1.00	1.00	1.00	15408.00	55453.00	43879.00	1.00
C16 H8 N3 O17	1.00	1.00	1.00	1.00	1.00	12847.00	1.00	16931.00	1.00	18284.00	1.00	16020.00	15631.00	11465.00	30852.00	12158.00	56610.00	14265.00	1.00	15910.00	10064.00	14380.00	1.00	18190.00	14471.00
C14 H8 O7	26106.00	17564.00	27546.00	1.00	1.00	31436.00	16020.00	26662.00	17111.00	1.00	18612.00	13268.00	22485.00	1.00	21146.00	40589.00	10763.00	16863.00	45897.00	1.00	1.00	19932.00	23556.00	1.00	27804.00
Methyl acetoacetate Esi- 1.8670003	189502.00	155664.00	116347.00	49784.00	121846.00	27316.00	82020.00	43614.00	80249.00	39787.00	52118.00	56793.00	25723.00	65870.00	25586.00	25402.00	42569.00	44395.00	28251.00	46589.00	43330.00	56559.00	78214.00	94056.00	40675.00
3-(Pyrazol-1-yl)-L-alanine	12792.00	66383.00	15440.00	59618.00	36578.00	1.00	21894.00	17585.00	35569.00	25807.00	29350.00	24112.00	1.00	30633.00	1.00	1.00	22503.00	23542.00	1.00	18520.00	16669.00	29351.00	45840.00	64067.00	21443.00
C13 H10 N4 O7	48025.00	48438.00	56384.00	46707.00	76518.00	23624.00	55360.00	24866.00	56465.00	27798.00	67989.00	30874.00	29495.00	30753.00	33609.00	17097.00	37176.00	19274.00	22569.00	16795.00	33702.00	22400.00	58646.00	25598.00	20699.00
C22 H46 N3 O6	20328.00	35148.00	14643.00	12471.00	42237.00	49431.00	13365.00	13757.00	50626.00	51337.00	40768.00	39150.00	53250.00	42447.00	43988.00	37870.00	16119.00	51797.00	51717.00	14415.00	44746.00	15061.00	33718.00	37046.00	13595.00
7S-hydroxy-octanoic acid Esi- 1.213	31467.00	119325.00	34895.00	735808.00	31153.00	205307.00	88903.00	245881.00	98378.00	362200.00	79908.00	318859.00	224027.00	335319.00	142917.00	285014.00	160491.00	373854.00	61850.00	251703.00	29686.00	293258.00	111938.00	426342.00	281321.00
C12 H12 N4 O3	1.00	11022.00	22234.00	21296.00	21514.00	24189.00	1.00	59641.00	1.00	23818.00	1.00	15388.00	47492.00	1.00	11185.00	21655.00	19518.00	36900.00	1.00	15565.00	22778.00	14579.00	1.00	12685.00	1.00
C10 H N3 O5	22140.00	113499.00	32175.00	113309.00	29935.00	32399.00	1.00	80438.00	29946.00	62490.00	41475.00	86173.00	31008.00	30577.00	42909.00	59720.00	37776.00	69377.00	22629.00	69671.00	48879.00	88003.00	36289.00	99636.00	48437.00
PI-103	1.00	63023.00	1.00	31418.00	59731.00	1.00	1.00	1.00	17989.00	1.00	24176.00	15841.00	1.00	19969.00	1.00	1.00	1.00	1.00	1.00	1.00	22496.00	13260.00	69644.00	35151.00	1.00
MS-275	13208.00	82347.00	16949.00	93687.00	28904.00	31525.00	1.00	25624.00	38200.00	28196.00	19505.00	34757.00	18068.00	38205.00	15508.00	28199.00	25333.00	38908.00	15407.00	22384.00	28484.00	33917.00	53050.00	51190.00	23938.00
2-Naphthylamine Esi- 5.561998	1.00	60634.00	1.00	70687.00	14175.00	20541.00	39237.00	28247.00	26779.00	38686.00	1.00	36192.00	1.00	46609.00	14838.00	25219.00	19173.00	41331.00	1.00	29639.00	24463.00	33658.00	60616.00	64156.00	33226.00
C17 H5 N2 O3	33693.00	491292.00	26920.00	392819.00	46172.00	52605.00	52865.00	51513.00	49179.00	104502.00	48748.00	102060.00	39856.00	59820.00	37153.00	53632.00	89733.00	39343.00	50405.00	40526.00	47042.00	57864.00	67833.00	166293.00	60745.00
C12 H19 N5 O7	1.00	77937.00	11883.00	58612.00	24418.00	12446.00	17054.00	18380.00	22942.00	23502.00	25614.00	22616.00	1.00	23041.00	10985.00	9791.00	14362.00	16376.00	1.00	14422.00	11219.00	19181.00	32374.00	34101.00	14262.00
2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile	1.00	1.00	1.00	28358.00	1.00	1.00	12258.00	1.00	11928.00	1.00	1.00	11767.00	1.00	1.00	1.00	1.00	58147.00	1.00	20158.00	1.00	23674.00	1.00	38257.00	13600.00	1.00
C13 H16 N7 O Esi- 2.042	61797.00	73099.00	66126.00	143652.00	85232.00	62140.00	106669.00	97831.00	137611.00	144962.00	96301.00	151780.00	103701.00	117762.00	99477.00	72407.00	185137.00	218989.00	83454.00	94277.00	90710.00	151007.00	141365.00	250544.00	92386.00
D-Alanine Esi- 3.5680006	36236.00	132666.00	42042.00	138470.00	97143.00	37524.00	68329.00	54783.00	76265.00	64771.00	72168.00	66060.00	26415.00	63778.00	35267.00	27310.00	53607.00	48011.00	25356.00	40878.00	53295.00	50231.00	137023.00	86411.00	41860.00
Thr-Asp-OH	1.00	55098.00	1.00	52832.00	20988.00	1.00	15528.00	14237.00	20163.00	20547.00	19902.00	26353.00	1.00	30103.00	1.00	13306.00	17167.00	18540.00	1.00	15344.00	14788.00	21076.00	45386.00	34612.00	19454.00
6-Acetophenazine-1-carboxylic acid	88974.00	1402609.00	100735.00	772792.00	231433.00	127441.00	135481.00	189800.00	171270.00	101962.00	165080.00	203599.00	77859.00	276629.00	99321.00	155533.00	216488.00	70341.00	34467.00	193365.00	159462.00	212586.00	244159.00	313633.00	208597.00
C13 H20 N7 O	1.00	1.00	1.00	1.00	1.00	1.00	1.00	16887.00	1.00	39742.00	1.00	29173.00	35766.00	38243.00	63123.00	18275.00	51573.00	35704.00	1.00	21799.00	1.00	31175.00	24222.00	92963.00	28290.00
C12 H6 N3 O15	30295.00	33238.00	40488.00	24334.00	61028.00	1.00	65840.00	1.00	55774.00	1.00	25845.00	11891.00	1.00	12395.00	13585.00	9681.00	35897.00	17579.00	27057.00	1.00	53420.00	11054.00	41677.00	17781.00	11384.00
Aspulvinone H	38493.00	33849.00	34076.00	27921.00	39522.00	52739.00	24824.00	25404.00	45421.00	37222.00	48814.00	39411.00	38921.00	44762.00	32284.00	30928.00	27804.00	43527.00	37416.00	26368.00	35856.00	37625.00	33896.00	46159.00	25671.00
PI-103 Esi- 1.219	1.00	83789.00	1.00	55721.00	42175.00	1.00	1.00	1.00	19463.00	16647.00	26131.00	20610.00	1.00	26386.00	1.00	1.00	21344.00	20664.00	1.00	1.00	1.00	34334.00	70110.00	62210.00	21990.00
C4 H3 N3 O3	1.00	175013.00	19761.00	17967.00	1.00	1.00	21928.00	35270.00	23304.00	26906.00	1.00	18938.00	12500.00	15695.00	1.00	1.00	15138.00	1.00	1.00	15345.00	17008.00	34708.00	77900.00	39399.00	1.00
C10 H6 N6 O6 S2	43132.00	41463.00	62055.00	41139.00	86915.00	27038.00	88652.00	29175.00	71975.00	31919.00	59407.00	31314.00	33456.00	38630.00	33352.00	32091.00	44263.00	38380.00	38692.00	39190.00	44494.00	41003.00	45097.00	26929.00	37932.00
C9 H4 N2 O	1.00	52254.00	1.00	68202.00	15268.00	18197.00	1.00	19489.00	1.00	22871.00	1.00	22153.00	15109.00	23791.00	14581.00	18037.00	22175.00	29362.00	1.00	17623.00	20711.00	23961.00	43387.00	37047.00	20068.00
C14 H9 N7 O2	29663.00	34104.00	35932.00	57068.00	74158.00	14659.00	32466.00	17657.00	45449.00	20848.00	46694.00	22056.00	16498.00	21876.00	20508.00	1.00	26508.00	15572.00	1.00	1.00	21504.00	15388.00	45060.00	23753.00	1.00
C24 H2 N3 O15 S	1.00	50031.00	19705.00	54194.00	23720.00	22912.00	15256.00	34674.00	13404.00	54243.00	1.00	33224.00	13892.00	27481.00	28578.00	31678.00	24737.00	43444.00	1.00	25452.00	21379.00	32428.00	27572.00	35102.00	28556.00
Lathyrine Esi- 5.809999	79217.00	626261.00	53687.00	59730.00	40190.00	30689.00	54662.00	27475.00	74820.00	1.00	24683.00	32881.00	31052.00	61932.00	46643.00	24920.00	77839.00	63054.00	61001.00	37363.00	72676.00	31860.00	67482.00	34277.00	28141.00
Mephenesin Esi- 1.2770003	215505.00	391565.00	159221.00	707674.00	336158.00	165572.00	248968.00	232746.00	273306.00	372866.00	216679.00	361925.00	205001.00	352198.00	210484.00	200687.00	290532.00	356479.00	105389.00	273370.00	177289.00	401079.00	274873.00	586730.00	345110.00
2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate	1.00	48858.00	1.00	1.00	1.00	1.00	1.00	1.00	28423.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	65301.00	1.00	60924.00	1.00	102877.00	1.00	53827.00	1.00	1.00
L-Methionine S-oxide	1.00	91662.00	1.00	61176.00	10175.00	1.00	12713.00	1.00	16108.00	14066.00	15745.00	14670.00	1.00	12311.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	29245.00	18985.00	1.00
FAPy-adenine	12671.00	70393.00	14706.00	43882.00	30681.00	14958.00	20032.00	17737.00	26746.00	20375.00	26491.00	22835.00	14313.00	20573.00	15263.00	12173.00	18090.00	14852.00	1.00	15881.00	18607.00	20936.00	40161.00	31073.00	14238.00
C6 H12 N3 O	25097.00	276504.00	82445.00	222771.00	138087.00	66025.00	149337.00	100451.00	219786.00	131307.00	113745.00	148150.00	112203.00	133995.00	128947.00	80517.00	204848.00	132575.00	78084.00	119213.00	121670.00	159949.00	259571.00	268246.00	128245.00
C23 H17 N14 O10	65503.00	1.00	52534.00	26593.00	56048.00	25250.00	55315.00	22627.00	50631.00	24399.00	49358.00	30470.00	56347.00	31438.00	44082.00	29689.00	34609.00	26986.00	27360.00	22730.00	33458.00	26706.00	28568.00	27035.00	29683.00
C20 H3 N O7	1.00	42448.00	1.00	43478.00	17121.00	1.00	1.00	1.00	1.00	21174.00	1.00	37820.00	23502.00	38069.00	18667.00	25304.00	1.00	25001.00	1.00	20440.00	1.00	33227.00	28099.00	59451.00	27246.00
5-Carboxymethoxy-3,4-dihydrocarbostyril Esi- 3.616	1.00	60186.00	1.00	53123.00	1.00	1.00	1.00	21718.00	17286.00	19370.00	15819.00	20518.00	1.00	17063.00	1.00	1.00	1.00	17499.00	1.00	1.00	1.00	18235.00	28782.00	28165.00	1.00
C30 H22 N23 O2	57541.00	45125.00	47862.00	70092.00	58384.00	73357.00	70850.00	71830.00	46131.00	80959.00	50325.00	73162.00	47297.00	75939.00	58448.00	67717.00	68759.00	80476.00	40191.00	64672.00	57418.00	72144.00	37322.00	71061.00	72469.00
Picrotoxinin Esi- 0.9610003	1.00	315531.00	1.00	167399.00	1.00	27900.00	63375.00	72384.00	144654.00	82652.00	52605.00	72841.00	1.00	123197.00	35939.00	44455.00	61285.00	57846.00	1.00	49867.00	24799.00	100976.00	207607.00	222351.00	63003.00
C9 H8 N7 Esi- 2.083	93403.00	1.00	112647.00	1.00	96078.00	94695.00	128640.00	40400.00	169324.00	34675.00	116429.00	37938.00	105467.00	116186.00	100794.00	48976.00	124470.00	1.00	71290.00	67739.00	81501.00	44116.00	42984.00	49848.00	56406.00
Orthothymotinic Acid Esi- 1.2789997	104397.00	105999.00	84581.00	585360.00	247310.00	94582.00	133193.00	126439.00	177895.00	186742.00	155729.00	191403.00	123668.00	115081.00	99573.00	53047.00	156710.00	118190.00	60657.00	71513.00	86605.00	152079.00	79795.00	186350.00	100332.00
Glu His Glu	1.00	142394.00	1.00	45438.00	21760.00	1.00	1.00	18455.00	20774.00	37884.00	24531.00	25490.00	1.00	36776.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	19371.00	33727.00	48108.00	1.00
4,5-hexadienal	107736.00	248239.00	103099.00	422152.00	350327.00	108511.00	204799.00	133123.00	180086.00	172351.00	109912.00	149450.00	128897.00	151620.00	115391.00	102164.00	186247.00	105539.00	66557.00	116805.00	134467.00	142415.00	200979.00	121065.00	118681.00
C15 H17 N8 O5 Esi- 3.205001	125824.00	1177114.00	132151.00	251858.00	452527.00	35941.00	202206.00	59839.00	255194.00	115545.00	198441.00	93959.00	89662.00	128115.00	78552.00	52185.00	90379.00	79918.00	21574.00	50724.00	73604.00	85897.00	178226.00	171055.00	71702.00
3,17-Androstanediol glucuronide	1.00	120454.00	1.00	119426.00	25063.00	1.00	19851.00	25802.00	14686.00	38230.00	31154.00	32767.00	1.00	40171.00	1.00	1.00	16970.00	20821.00	1.00	1.00	1.00	20470.00	76156.00	61246.00	1.00
C26 H7 N3 O5	65448.00	1.00	46835.00	20544.00	46305.00	14193.00	42715.00	13936.00	32493.00	1.00	30478.00	21098.00	63823.00	22761.00	56499.00	29732.00	30576.00	21816.00	21744.00	16745.00	18759.00	19946.00	11721.00	21281.00	21215.00
C11 H4 O5 S4 Esi- 3.169999	23877.00	23191.00	22461.00	31752.00	25202.00	70669.00	20615.00	77511.00	26109.00	88357.00	25933.00	102743.00	32978.00	106815.00	42470.00	114005.00	108228.00	120915.00	90872.00	113075.00	98897.00	131070.00	42379.00	48950.00	129977.00
C14 H9 N2	13617.00	53638.00	1.00	59714.00	14653.00	20357.00	1.00	13066.00	12284.00	12161.00	20814.00	18230.00	22783.00	1.00	19958.00	1.00	12517.00	1.00	1.00	1.00	1.00	1.00	26046.00	19029.00	1.00
Depdecin	1.00	22709.00	1.00	1.00	14726.00	1.00	1.00	26486.00	19129.00	18725.00	20677.00	30915.00	24663.00	24115.00	21778.00	14719.00	22651.00	19778.00	11815.00	18844.00	18997.00	38545.00	20608.00	33983.00	31860.00
3-(Pyrazol-1-yl)-L-alanine Esi- 4.9219985	12792.00	131487.00	15440.00	55416.00	29508.00	1.00	23464.00	17093.00	32059.00	23941.00	32198.00	24418.00	1.00	29091.00	1.00	1.00	21064.00	22956.00	1.00	21328.00	17220.00	30966.00	48977.00	63633.00	20064.00
C8 H2 N4 O4 S	1.00	52014.00	1.00	1.00	26575.00	1.00	19886.00	1.00	44841.00	26705.00	20936.00	32434.00	1.00	32147.00	33619.00	15127.00	38206.00	18646.00	18956.00	18406.00	68548.00	27208.00	54807.00	54810.00	23216.00
C33 H33 N2 O3	45811.00	50641.00	39170.00	43558.00	64504.00	1.00	55015.00	1.00	49420.00	1.00	49573.00	18492.00	40058.00	21329.00	29148.00	10582.00	21322.00	12160.00	1.00	1.00	17607.00	12028.00	46221.00	27013.00	11979.00
C15 H8 N3 O4	31656.00	33225.00	39276.00	43086.00	53880.00	38045.00	26560.00	54765.00	53214.00	57677.00	41810.00	55301.00	36067.00	57111.00	31770.00	38313.00	36302.00	62248.00	21251.00	56809.00	34430.00	71923.00	30276.00	87212.00	51924.00
C8 H4 N5 O3	28899.00	1.00	29717.00	1.00	41078.00	45276.00	31059.00	1.00	29917.00	1.00	34973.00	1.00	21782.00	1.00	25506.00	67897.00	1.00	1.00	26625.00	55098.00	40789.00	91077.00	1.00	1.00	62287.00
C6 H5 O4	16100.00	1.00	1.00	1.00	36564.00	26746.00	39954.00	1.00	35565.00	47279.00	22362.00	56763.00	1.00	61005.00	21311.00	30554.00	48000.00	61136.00	16998.00	43801.00	37732.00	55365.00	60232.00	90987.00	50245.00
5-hexenal	246084.00	531623.00	246192.00	1141405.00	452901.00	207189.00	348672.00	265068.00	326104.00	332605.00	261786.00	315629.00	301808.00	330722.00	248732.00	219275.00	299391.00	281393.00	124477.00	221198.00	216471.00	290315.00	457896.00	440934.00	225743.00
4-hydroxy Nonenal Alkyne Esi- 1.3390003 :28	401129.00	2521701.00	388617.00	3446314.00	758555.00	512591.00	633089.00	516385.00	813341.00	592638.00	1250638.00	578081.00	475518.00	706117.00	386248.00	387082.00	488338.00	529596.00	303202.00	451727.00	595626.00	696425.00	1489352.00	1115433.00	455706.00
C13 H12 N2 O8 S2	1.00	67984.00	14626.00	38579.00	53099.00	9198.00	37652.00	13730.00	37113.00	20637.00	27714.00	19917.00	19388.00	17227.00	20044.00	9711.00	20948.00	17566.00	1.00	12634.00	14156.00	18003.00	49880.00	32787.00	15423.00
C19 H20 N4 O3	24362.00	45848.00	1.00	60297.00	15757.00	20787.00	34743.00	18203.00	38030.00	58350.00	1.00	22443.00	41965.00	23980.00	19472.00	22505.00	14747.00	22472.00	1.00	53419.00	19411.00	53881.00	42746.00	23898.00	18774.00
C7 H2 N4 O2 S Esi- 1.0039998	1382894.00	90060.00	2424383.00	2488950.00	3416035.00	415613.00	2585114.00	537916.00	874999.00	596605.00	491906.00	15822.00	1074028.00	32883.00	1698674.00	349738.00	1356916.00	391483.00	1814243.00	559546.00	1672855.00	1012260.00	75912.00	69810.00	531332.00
dechloro-Honaucin A	41006.00	170097.00	56551.00	144216.00	114484.00	44673.00	83993.00	74450.00	58139.00	85673.00	84324.00	65786.00	48661.00	95012.00	48697.00	45819.00	76492.00	80521.00	34763.00	45206.00	59463.00	61170.00	65933.00	107623.00	50746.00
10-hydroxy-16-oxo-hexadecanoic acid	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	21987.00	1.00	17904.00	52312.00	22385.00	38359.00	12143.00	34101.00	20873.00	1.00	15087.00	1.00	21476.00	1.00	31909.00	17727.00
Glu Thr Arg	1.00	27788.00	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	181315.00	43531.00	1.00
3R-hydroxy-butanoic acid Esi- 1.5859996	42728.00	393254.00	64345.00	308455.00	104282.00	30630.00	70350.00	64928.00	90630.00	76193.00	99474.00	74538.00	55806.00	80666.00	51549.00	812673.00	53937.00	67549.00	27990.00	62433.00	67319.00	81346.00	165935.00	124371.00	60121.00
C9 H5 N7 O5 S	1.00	34277.00	1.00	20811.00	26433.00	1.00	25244.00	16753.00	28394.00	1.00	29318.00	29733.00	1.00	56023.00	1.00	29508.00	1.00	1.00	1.00	22168.00	1.00	35415.00	24672.00	43879.00	38111.00
C12 H20 N3 O4	62280.00	51816.00	75714.00	45241.00	24024.00	25370.00	24448.00	84757.00	127193.00	56587.00	41733.00	75463.00	69559.00	35348.00	74636.00	66451.00	43759.00	74738.00	52759.00	31111.00	78943.00	93567.00	95243.00	62979.00	32010.00
7,8-Dihydroneopterin	1.00	57066.00	1.00	29179.00	19424.00	1.00	16850.00	11996.00	21845.00	18770.00	12382.00	18582.00	1.00	20225.00	1.00	1.00	22436.00	13909.00	1.00	1.00	15271.00	16268.00	31041.00	28805.00	13133.00
C7 H8 N O11 S	21142.00	54025.00	24761.00	52500.00	28012.00	20292.00	35413.00	26228.00	46328.00	38996.00	47664.00	39269.00	17639.00	37609.00	18351.00	33017.00	14529.00	35967.00	38031.00	33455.00	57659.00	31093.00	44556.00	32502.00	38202.00
L-Tryptophan	1.00	47233.00	1.00	54615.00	14604.00	1.00	15292.00	1.00	16726.00	19883.00	22806.00	22882.00	1.00	32195.00	1.00	1.00	1.00	15345.00	1.00	16045.00	1.00	24375.00	34250.00	42315.00	19811.00
Cafenstrole	1.00	72127.00	1.00	63226.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	32117.00	1.00	42708.00	1.00	1.00	1.00	1.00	1.00	1.00	29798.00	1.00	125498.00	23719.00	1.00
C8 H2 N3 O S	30590.00	34253.00	26852.00	58148.00	55706.00	19283.00	24005.00	21791.00	25096.00	29469.00	24808.00	27204.00	22850.00	26589.00	20323.00	17163.00	28478.00	26582.00	12923.00	16271.00	28961.00	23869.00	34960.00	33906.00	19360.00
p-Coumaroyl quinic acid Esi- 1.361	122310.00	1.00	108476.00	35632.00	1.00	1.00	1.00	56504.00	50807.00	97598.00	111514.00	105346.00	95881.00	150161.00	1.00	49154.00	1.00	88234.00	82583.00	68612.00	1.00	120969.00	57561.00	370627.00	88543.00
N-Succinyl-L-diaminopimelic acid	21973.00	61984.00	22108.00	32504.00	48207.00	19679.00	31982.00	17341.00	49144.00	16703.00	51657.00	21796.00	1.00	36243.00	1.00	1.00	26443.00	1.00	1.00	1.00	19631.00	1.00	1.00	22361.00	16621.00
C15 H14 N14 O6 S	1.00	1.00	1.00	1.00	1.00	1.00	1.00	10627.00	13602.00	15546.00	1.00	26988.00	1.00	28274.00	1.00	1.00	18072.00	17151.00	1.00	15134.00	10946.00	24127.00	28199.00	50759.00	21370.00
C17 H8 N8 O3 Esi- 1.0650003	50301.00	53795.00	55257.00	54597.00	54349.00	54165.00	54260.00	43275.00	58249.00	49475.00	69853.00	58159.00	55770.00	53122.00	46822.00	65037.00	67266.00	55499.00	63736.00	50379.00	61245.00	72850.00	57357.00	53019.00	47987.00
Asn Thr Cys	1.00	16932.00	1.00	51889.00	19424.00	1.00	1.00	19353.00	1.00	28308.00	1.00	1.00	1.00	13261.00	1.00	1.00	17083.00	28334.00	1.00	16984.00	1.00	1.00	1.00	15658.00	1.00
Nitromide	23391.00	54287.00	24362.00	54506.00	37427.00	17631.00	32238.00	22426.00	32303.00	29841.00	28080.00	36458.00	15230.00	36152.00	15559.00	17372.00	36173.00	22786.00	13719.00	19643.00	18441.00	28359.00	55155.00	50240.00	22803.00
C12 H20 N3 O2 S2	23705.00	101698.00	33703.00	27251.00	45048.00	1.00	22443.00	21252.00	51809.00	38298.00	12768.00	41973.00	1.00	42953.00	16204.00	18280.00	49470.00	31614.00	1.00	27485.00	29113.00	41810.00	65242.00	105062.00	33495.00
3-(3,4-Dihydroxyphenyl)lactate	32131.00	1.00	35495.00	1.00	34089.00	40977.00	26745.00	40209.00	33271.00	32694.00	39952.00	39948.00	24537.00	41361.00	31005.00	38591.00	35585.00	41063.00	15963.00	39961.00	25848.00	44470.00	21167.00	34384.00	40746.00
Quercetin 3,7-di-O-sulfate	1.00	31300.00	11383.00	23897.00	22017.00	1.00	14910.00	10186.00	11280.00	13148.00	1.00	14627.00	1.00	21535.00	1.00	1.00	1.00	1.00	1.00	15752.00	1.00	26076.00	1.00	27481.00	13642.00
PE(P-20:0/21:0)	26401.00	1.00	20580.00	17056.00	51541.00	1.00	14357.00	11556.00	12721.00	1.00	1.00	1.00	1.00	1.00	19730.00	1.00	21403.00	18707.00	1.00	1.00	17261.00	1.00	1.00	1.00	1.00
Isopentenyladenine Esi- 3.338999	31420.00	53198.00	25778.00	48403.00	45720.00	14956.00	72242.00	17796.00	34553.00	26375.00	41679.00	70566.00	23033.00	66409.00	15967.00	32046.00	72001.00	52079.00	13271.00	43074.00	36416.00	60864.00	47548.00	64472.00	26661.00
Syringic acid	27850.00	75607.00	27331.00	133396.00	59929.00	16089.00	26709.00	21593.00	30098.00	27829.00	14557.00	24413.00	20113.00	24062.00	18890.00	16632.00	41375.00	21685.00	16968.00	1.00	28827.00	20802.00	65957.00	35206.00	1.00
C29 H42 N7 O11 S	1.00	57178.00	1.00	48795.00	16424.00	1.00	11707.00	13502.00	13003.00	16569.00	15785.00	17055.00	1.00	18654.00	1.00	1.00	13500.00	11642.00	1.00	1.00	1.00	14922.00	16294.00	28492.00	1.00
Epimedokoreanin A	21635.00	42516.00	17437.00	65052.00	27358.00	18194.00	18035.00	21571.00	18791.00	23856.00	24924.00	21312.00	15933.00	26244.00	16098.00	21081.00	17971.00	24252.00	13756.00	20938.00	14061.00	27586.00	26314.00	33788.00	28028.00
4,7-dioxo-octanoic acid Esi- 1.4020003	269108.00	978820.00	23124.00	366247.00	487901.00	228865.00	83773.00	121052.00	96954.00	378041.00	532167.00	328639.00	51962.00	362730.00	44003.00	235399.00	432159.00	361447.00	27440.00	322829.00	354982.00	454482.00	541065.00	615428.00	281853.00
Ethyl glucuronide	1.00	85287.00	1.00	17335.00	24390.00	1.00	18705.00	17609.00	14410.00	39093.00	19632.00	18864.00	1.00	23806.00	1.00	13277.00	12995.00	15485.00	1.00	13895.00	1.00	17951.00	19906.00	24487.00	16585.00
Metronidazole	1.00	58204.00	1.00	25355.00	1.00	22791.00	1.00	36148.00	1.00	46205.00	1.00	39448.00	1.00	49550.00	15575.00	24647.00	29846.00	35405.00	10379.00	38677.00	13805.00	37849.00	19962.00	53579.00	32540.00
C7 H10 N O8	17094.00	1.00	17034.00	35387.00	30563.00	21193.00	18248.00	27877.00	24834.00	32882.00	20091.00	32640.00	16432.00	41238.00	17797.00	20122.00	36943.00	29572.00	15351.00	30414.00	24988.00	37013.00	43209.00	57634.00	25892.00
C15 H14 O16	11585.00	50928.00	1.00	36947.00	21986.00	15311.00	20940.00	19992.00	19465.00	24215.00	23268.00	22620.00	1.00	31417.00	11692.00	14449.00	19998.00	18073.00	1.00	16597.00	12866.00	22233.00	16590.00	32238.00	18480.00
C28 H10 N2 O4	27950.00	32486.00	23968.00	53689.00	31738.00	24227.00	29435.00	30075.00	26997.00	33878.00	32352.00	33056.00	14659.00	28365.00	16160.00	20102.00	29952.00	15288.00	14565.00	14440.00	18164.00	31313.00	27381.00	21211.00	10642.00
C5 H11 N5 O S2	15257.00	1.00	11454.00	1.00	21105.00	23659.00	19120.00	36822.00	30720.00	31563.00	1.00	46571.00	19100.00	41429.00	27127.00	34822.00	46828.00	45285.00	34492.00	46068.00	41127.00	51146.00	34693.00	44498.00	53388.00
2-Methylhippuric acid Esi- 3.0630004	1.00	25299.00	17104.00	71998.00	46005.00	16865.00	24263.00	40736.00	1.00	41788.00	1.00	33369.00	29915.00	31853.00	1.00	35600.00	1.00	47508.00	1.00	1.00	36278.00	32997.00	1.00	55844.00	23901.00
C12 H19 O17 S	1.00	25526.00	1.00	1.00	1.00	1.00	1.00	17478.00	18989.00	31729.00	1.00	31699.00	1.00	35832.00	1.00	16204.00	35515.00	22215.00	1.00	20422.00	11204.00	28354.00	15478.00	47299.00	29133.00
Picrotin Esi- 1.1049997	1.00	1.00	73482.00	54554.00	64430.00	1.00	81678.00	66366.00	36938.00	73025.00	1.00	81677.00	27231.00	36244.00	57822.00	70130.00	35094.00	30852.00	1.00	29654.00	62173.00	29111.00	69689.00	40527.00	24911.00
C8 H2 N O6 Esi- 0.71800023	1.00	136290.00	32205.00	93839.00	85419.00	21217.00	93206.00	32061.00	84801.00	73274.00	60723.00	97647.00	25124.00	112511.00	39709.00	37549.00	58344.00	51899.00	73056.00	75579.00	123926.00	122930.00	56604.00	66590.00	102131.00
20-carboxy-LTB4	34101.00	79787.00	51024.00	108572.00	31809.00	1.00	22753.00	28242.00	26704.00	38711.00	53849.00	46015.00	1.00	49935.00	1.00	1.00	1.00	25111.00	1.00	25815.00	22018.00	45342.00	100901.00	71664.00	29960.00
Benzo[b]naphtho[2,1-d]thiophene	23311.00	36611.00	28030.00	40323.00	56755.00	16113.00	36234.00	16283.00	30147.00	25952.00	27492.00	19769.00	21054.00	17951.00	18819.00	19989.00	25107.00	14271.00	14270.00	11018.00	28601.00	15025.00	55719.00	16992.00	13836.00
7,8-Dihydroxykynurenate	1.00	46901.00	1.00	20336.00	27608.00	1.00	23417.00	1.00	33377.00	1.00	22330.00	1.00	1.00	1.00	1.00	1.00	16179.00	1.00	1.00	1.00	30823.00	1.00	56117.00	1.00	1.00
C10 H9 N3 O4 S	34456.00	25738.00	35470.00	28226.00	34492.00	33445.00	28032.00	33054.00	31322.00	33286.00	37079.00	38663.00	30867.00	31093.00	26018.00	40508.00	23256.00	24741.00	38193.00	26159.00	33051.00	32176.00	43777.00	27151.00	30858.00
C7 H15 N4 O9	1.00	101989.00	1.00	99333.00	18327.00	1.00	13603.00	28747.00	25718.00	32368.00	19930.00	44999.00	1.00	24490.00	1.00	1.00	22091.00	16425.00	1.00	1.00	1.00	18655.00	44546.00	51105.00	12702.00
C5 H N O8 S	71182.00	23486.00	69843.00	45336.00	59526.00	38512.00	65203.00	16273.00	56133.00	34949.00	47628.00	31472.00	59782.00	47299.00	47821.00	17940.00	33685.00	42672.00	16802.00	19531.00	30932.00	20878.00	61997.00	42208.00	18150.00
C16 H26 N5 O8	1.00	55885.00	1.00	111489.00	61353.00	1.00	1.00	21384.00	1.00	42787.00	58790.00	1.00	1.00	51270.00	1.00	18590.00	1.00	30417.00	1.00	1.00	1.00	30721.00	37636.00	47808.00	27093.00
1-Methyladenine	26272.00	133562.00	23430.00	41521.00	45473.00	1.00	19462.00	26897.00	15879.00	61406.00	1.00	32799.00	34564.00	34616.00	36608.00	48693.00	32052.00	20310.00	11911.00	38175.00	37274.00	43759.00	149753.00	53482.00	26949.00
C14 H7 N8 O11	1.00	19012.00	21269.00	30096.00	44141.00	10577.00	29121.00	15041.00	14769.00	33343.00	1.00	20914.00	25307.00	33953.00	11292.00	1.00	14985.00	24581.00	1.00	15023.00	17882.00	21026.00	48078.00	64404.00	26063.00
C5 H4 O6 S Esi- 0.7579999	730152.00	51742.00	9537.00	13310.00	19876.00	39596.00	56844.00	19192.00	2327633.00	71030.00	579000.00	66085.00	81215.00	122187.00	23535.00	44027.00	17211.00	17457.00	34337.00	62237.00	12962.00	82482.00	47309.00	159444.00	63711.00
C8 H5 N O6 S Esi- 5.9839997	1.00	1.00	1.00	36801.00	1.00	10499.00	1.00	18034.00	1.00	30936.00	1.00	25450.00	1.00	28324.00	10904.00	18847.00	19152.00	19598.00	1.00	19530.00	15598.00	25010.00	45968.00	50697.00	17145.00
5-Sulfosalicylic acid Esi- 0.72100013	27881.00	48195.00	28268.00	64972.00	16594.00	29075.00	13300.00	29787.00	1.00	33420.00	1212568.00	45586.00	986004.00	37146.00	28841.00	24886.00	33570.00	28900.00	24220.00	29529.00	43070.00	39118.00	84958.00	2991218.00	26789.00
Carteolol	1.00	1.00	10469.00	51778.00	17717.00	1.00	13666.00	14005.00	16498.00	12857.00	20329.00	15688.00	1.00	15829.00	1.00	1.00	11978.00	13549.00	1.00	11140.00	1.00	15945.00	26386.00	27677.00	11193.00
C13 H20 O4	1.00	255723.00	26793.00	300344.00	1.00	31164.00	60480.00	48445.00	1.00	65173.00	30292.00	65992.00	1.00	156358.00	115673.00	28083.00	110278.00	59135.00	46384.00	50082.00	47892.00	59669.00	296924.00	160017.00	24757.00
Hydrocotarnine	1.00	32287.00	1.00	20023.00	44029.00	1.00	15186.00	1.00	16263.00	13826.00	1.00	16155.00	1.00	24136.00	1.00	1.00	1.00	15471.00	1.00	13714.00	48257.00	17014.00	51919.00	40693.00	14814.00
2-Protocatechoylphloroglucinolcarboxylate Esi- 1.236	20151.00	449610.00	35651.00	721683.00	115881.00	24874.00	72156.00	162889.00	42465.00	112966.00	44054.00	163108.00	18200.00	193530.00	50975.00	56357.00	144933.00	56798.00	59395.00	127740.00	104766.00	279969.00	681402.00	522473.00	236096.00
C26 H16 N18 O4	1.00	9313.00	1.00	1.00	1.00	1.00	1.00	10197.00	1.00	19463.00	1.00	21888.00	1.00	28025.00	1.00	12695.00	1.00	26625.00	1.00	18061.00	1.00	31221.00	1.00	57772.00	19834.00
C20 H40 O6	43517.00	33675.00	41266.00	39104.00	35988.00	36819.00	46499.00	39933.00	35930.00	35772.00	35757.00	35616.00	35777.00	36276.00	34241.00	35182.00	43905.00	32448.00	36390.00	38570.00	32070.00	36622.00	33365.00	30042.00	39442.00
C43 H9 N11	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	11042.00	1.00	1.00	1.00	1.00	1.00	1.00
C6 H8 N2 O6 Esi- 6.634999	71369.00	1.00	29493.00	277229.00	180503.00	54194.00	156146.00	160573.00	175981.00	413145.00	114167.00	160553.00	122131.00	235680.00	111137.00	143070.00	222623.00	218245.00	46535.00	142028.00	155573.00	181785.00	176687.00	198356.00	84812.00
C5 H7 N2 O9	55353.00	45948.00	49332.00	59776.00	60171.00	76126.00	55777.00	84849.00	49642.00	87835.00	50106.00	85363.00	48395.00	77732.00	50045.00	82387.00	82386.00	94634.00	66413.00	76892.00	85675.00	82961.00	50970.00	47193.00	81455.00
5,7-Dihydroxy-6-methoxyflavone 5-rhamnoside	1.00	24728.00	1.00	49739.00	14546.00	1.00	30450.00	12045.00	43377.00	23554.00	26078.00	25278.00	1.00	12246.00	1.00	1.00	15168.00	1.00	1.00	13226.00	1.00	20394.00	29792.00	45892.00	1.00
C6 H4 N O8	430607.00	499004.00	341018.00	101668.00	884171.00	103463.00	366507.00	105117.00	186073.00	179012.00	129895.00	228200.00	213538.00	239211.00	174919.00	87016.00	459705.00	197916.00	152100.00	104312.00	235792.00	192147.00	299757.00	563430.00	137047.00
C14 H2 O6 S Esi- 3.1859994	115885.00	18381.00	110623.00	73674.00	37445.00	101813.00	96007.00	88916.00	82577.00	79504.00	39666.00	89455.00	135313.00	93834.00	126581.00	109294.00	86276.00	90975.00	101343.00	96763.00	62829.00	95554.00	54766.00	80612.00	94858.00
2-methyl-tridecanedioic acid	10493.00	44003.00	11336.00	46612.00	25236.00	12886.00	44896.00	15727.00	20419.00	20090.00	22368.00	21111.00	1.00	23519.00	1.00	1.00	16833.00	17675.00	1.00	13789.00	12174.00	21203.00	44175.00	45490.00	13147.00
Allamandin Esi- 1.1100001	1.00	231240.00	1.00	120687.00	65942.00	1.00	26808.00	32777.00	73231.00	48688.00	1.00	28783.00	1.00	60005.00	1.00	19932.00	27261.00	41073.00	1.00	117591.00	15631.00	77315.00	73955.00	73558.00	26228.00
N-Acetyl-D-tryptophan Esi- 5.3320003	1.00	42728.00	1.00	40047.00	1.00	1.00	1.00	10458.00	10454.00	14269.00	11153.00	14990.00	1.00	11458.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	21353.00	21397.00	1.00
Idebenone Metabolite (QS-6)	1.00	62215.00	1.00	32625.00	1.00	1.00	1.00	1.00	1.00	20135.00	1.00	16549.00	1.00	18913.00	1.00	1.00	12701.00	1.00	1.00	1.00	1.00	16385.00	1.00	30788.00	1.00
Gibberellin A15	1.00	42880.00	1.00	123061.00	24508.00	15458.00	1.00	21430.00	23046.00	33153.00	1.00	36246.00	1.00	40741.00	15077.00	26133.00	21911.00	27462.00	1.00	20610.00	18152.00	35125.00	59495.00	80551.00	32594.00
C10 H13 N O5 S	1.00	50019.00	1.00	54157.00	17922.00	14780.00	14813.00	22049.00	15646.00	26833.00	10290.00	22967.00	1.00	25140.00	10884.00	12928.00	16780.00	13641.00	1.00	11682.00	19747.00	14325.00	40664.00	28101.00	13715.00
C6 H O7 S3	1.00	62883.00	1.00	70252.00	25290.00	28812.00	20194.00	34432.00	19727.00	45260.00	1.00	43686.00	20784.00	41779.00	22758.00	29944.00	35453.00	44923.00	1.00	42436.00	33120.00	46691.00	54101.00	57668.00	38114.00
4-Oxo-4-(3-pyridyl)-butanoic acid Esi- 1.37	39374.00	189268.00	53450.00	46126.00	125860.00	1.00	77316.00	26191.00	88960.00	45471.00	33534.00	80392.00	42273.00	145133.00	33123.00	54679.00	50568.00	84345.00	21535.00	37189.00	53911.00	66853.00	155917.00	122740.00	67774.00
C19 H14 N4 O8	1.00	32687.00	31201.00	1.00	1.00	16026.00	17977.00	44099.00	30370.00	34353.00	1.00	30114.00	18630.00	1.00	1.00	25586.00	18822.00	31683.00	1.00	15769.00	1.00	32160.00	29078.00	23931.00	24590.00
C29 H39 N8 O9	1.00	23823.00	1.00	31682.00	1.00	1.00	1.00	1.00	1.00	11392.00	1.00	18811.00	1.00	25770.00	1.00	16447.00	1.00	32066.00	1.00	18014.00	1.00	26193.00	10371.00	54268.00	24891.00
Ser Ser Esi- 2.9850004	32503.00	127372.00	25941.00	63182.00	35303.00	46576.00	76809.00	30402.00	176465.00	31903.00	414446.00	73678.00	20052.00	74229.00	26333.00	1.00	31695.00	23730.00	65212.00	24030.00	20393.00	45532.00	180563.00	121066.00	62574.00
C9 H12 N O9	1.00	1.00	1.00	26297.00	20862.00	1.00	20437.00	1.00	27314.00	1.00	20796.00	1.00	1.00	1.00	1.00	1.00	14284.00	1.00	1.00	1.00	16440.00	1.00	51778.00	1.00	1.00
Dibenzo[1,4]dioxin-2,3-dione	1.00	150766.00	24660.00	1.00	50128.00	1.00	32371.00	24083.00	1.00	1.00	24889.00	47272.00	1.00	40883.00	1.00	26952.00	1.00	42537.00	21050.00	41432.00	43827.00	47726.00	47846.00	78051.00	47318.00
C18 H6 N7 O14	1.00	1.00	1.00	1.00	1.00	1.00	1.00	12705.00	11863.00	21116.00	1.00	28630.00	1.00	35935.00	1.00	26787.00	1.00	35822.00	1.00	29735.00	1.00	34866.00	1.00	45432.00	30303.00
C11 H11 N4 O5 Esi- 2.319	73475.00	1418427.00	69356.00	52370.00	14854.00	235040.00	11341.00	13829.00	283595.00	16842.00	172942.00	18303.00	49390.00	20172.00	159295.00	1.00	12070.00	13134.00	1.00	1.00	207435.00	17715.00	1.00	36746.00	12268.00
C10 H14 N2 O11	34378.00	184294.00	63498.00	61191.00	248472.00	1.00	163650.00	17352.00	308385.00	20868.00	112017.00	22845.00	18064.00	25660.00	25357.00	1.00	49284.00	1.00	18026.00	16986.00	106456.00	22279.00	229195.00	42076.00	18306.00
C4 H10 N3 O S	21951.00	24486.00	28924.00	17825.00	29419.00	25354.00	29985.00	26545.00	30067.00	19513.00	26334.00	26865.00	19700.00	23180.00	22471.00	23668.00	23634.00	21701.00	18821.00	20553.00	19561.00	27312.00	37018.00	26072.00	27501.00
C10 H7 N6 O3	25601.00	37385.00	30544.00	51474.00	38961.00	24010.00	27557.00	30253.00	26233.00	29156.00	31983.00	30209.00	17284.00	27523.00	18232.00	20350.00	25815.00	32240.00	1.00	20779.00	15905.00	30555.00	29960.00	36112.00	19752.00
4-hydroxy Nonenal Esi- 1.1940001	96396.00	304053.00	79687.00	673294.00	140211.00	82270.00	132458.00	127215.00	135729.00	153759.00	100281.00	183259.00	84177.00	227656.00	68835.00	124862.00	143466.00	194159.00	50506.00	161599.00	111835.00	235033.00	140368.00	407192.00	194874.00
C28 H28 N5 O5	48150.00	39544.00	38159.00	45425.00	43540.00	57797.00	41622.00	65018.00	24854.00	61337.00	25120.00	31957.00	31550.00	48190.00	40848.00	69009.00	65084.00	72458.00	47529.00	56243.00	32093.00	59758.00	1.00	31219.00	61550.00
3,5,7,3',5'-Pentahydroxy-6,4'-dimethoxyflavone	1.00	33536.00	1.00	34846.00	26952.00	1.00	15850.00	17018.00	20729.00	20854.00	12370.00	21441.00	1.00	24057.00	1.00	1.00	16403.00	12086.00	1.00	10333.00	1.00	15773.00	31807.00	41274.00	15117.00
Ethyl Oxalacetate Esi- 2.0330007	29137.00	64794.00	27003.00	30004.00	41841.00	30396.00	41614.00	31118.00	46804.00	48573.00	29797.00	70670.00	29848.00	48093.00	29257.00	30439.00	59243.00	38224.00	35977.00	43615.00	38856.00	52622.00	46634.00	81675.00	39170.00
C3 H8 N2 O4	56834.00	180894.00	62845.00	322054.00	127951.00	48836.00	82973.00	61736.00	80959.00	61230.00	66250.00	57944.00	1134126.00	2126458.00	52846.00	3153640.00	68032.00	44005.00	1417586.00	2172777.00	1965054.00	1721144.00	615439.00	885106.00	1419326.00
C14 H31 N5 O5	1.00	1.00	1.00	49344.00	11155.00	1.00	1.00	1.00	1.00	33316.00	1.00	12542.00	1.00	16658.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	12722.00	16545.00	1.00
C13 H2 O9 S2	1.00	14600.00	1.00	41886.00	1.00	1.00	1.00	14416.00	1.00	18183.00	1.00	25512.00	1.00	28588.00	1.00	30594.00	1.00	45172.00	1.00	20942.00	19617.00	42403.00	47721.00	51460.00	38937.00
Eupatoretin	1.00	748790.00	1.00	46149.00	45784.00	1.00	1.00	1.00	28110.00	58126.00	25485.00	62512.00	1.00	115718.00	1.00	21404.00	34941.00	47404.00	1.00	19556.00	13925.00	59749.00	96039.00	235063.00	47603.00
Methyl acetoacetate Esi- 1.2890002	39756.00	154681.00	9893.00	124326.00	39574.00	1.00	56370.00	68311.00	79655.00	29604.00	52759.00	43763.00	24348.00	49526.00	1.00	45797.00	87421.00	29653.00	39343.00	38620.00	49183.00	51437.00	84435.00	99590.00	28867.00
C6 H4 O6 S	12732.00	13019.00	13424.00	20477.00	23624.00	1.00	23539.00	14933.00	1.00	42507.00	13334.00	43168.00	1.00	44915.00	11707.00	18674.00	13806.00	25770.00	23104.00	24967.00	24144.00	29463.00	24378.00	1.00	26095.00
2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoic acid Esi- 2.086999	354699.00	81141.00	231127.00	65175.00	245478.00	201417.00	134985.00	168916.00	207456.00	201780.00	98380.00	161052.00	318316.00	152369.00	307062.00	138339.00	361866.00	201878.00	137452.00	122138.00	213733.00	44876.00	159309.00	84128.00	105409.00
Piperonyl sulfoxide	29712.00	18382.00	25850.00	28674.00	45969.00	1.00	32766.00	1.00	29051.00	1.00	26405.00	1.00	25434.00	1.00	17687.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	23536.00	18172.00	1.00
C8 H6 N7 O2	46040.00	36781.00	98179.00	27703.00	86069.00	22273.00	34904.00	49975.00	59651.00	33283.00	45111.00	38550.00	36760.00	28800.00	20353.00	32552.00	42179.00	41455.00	12114.00	34619.00	57433.00	42131.00	60526.00	22817.00	31684.00
C15 H12 N7 O2	1.00	40546.00	1.00	45086.00	46184.00	1.00	40634.00	11860.00	38713.00	24838.00	20867.00	52970.00	1.00	52471.00	1.00	1.00	22573.00	20711.00	1.00	30350.00	1.00	27242.00	28570.00	98718.00	33537.00
C9 H2 N O8	46727.00	72492.00	42382.00	57884.00	48053.00	40520.00	44201.00	38690.00	44716.00	37281.00	42813.00	38934.00	56777.00	35470.00	48513.00	38386.00	49235.00	41469.00	45135.00	35678.00	48320.00	35014.00	64021.00	29626.00	35452.00
5-Hydroxyriluzole	18896.00	29264.00	1.00	1.00	50969.00	44509.00	26291.00	1.00	1.00	1.00	1.00	1.00	1.00	58006.00	35082.00	1.00	34838.00	1.00	1.00	26650.00	24092.00	1.00	1.00	15931.00	27717.00
1-Methylinosine Esi- 2.372001	24724.00	144362.00	33311.00	90624.00	73828.00	35533.00	46445.00	53039.00	52048.00	67050.00	41992.00	70705.00	37646.00	71590.00	33090.00	35803.00	51031.00	58020.00	13170.00	51380.00	35646.00	77787.00	95869.00	137389.00	48036.00
C7 H4 N5 O3	1.00	161411.00	14348.00	86583.00	31641.00	23097.00	17175.00	27292.00	27940.00	40153.00	49842.00	53188.00	1.00	27745.00	1.00	33818.00	1.00	47753.00	1.00	29613.00	1.00	38242.00	63697.00	99236.00	39546.00
C10 H20 O5 Esi- 2.3130004	1.00	65413.00	86148.00	81201.00	94152.00	64039.00	86285.00	85948.00	52106.00	102440.00	52826.00	113577.00	19363.00	131313.00	95812.00	39606.00	61264.00	57486.00	24673.00	45607.00	79800.00	118791.00	95839.00	184322.00	89409.00
C10 H16 N2 O14 Esi- 1.5460004	1518156.00	3092911.00	1238992.00	2496934.00	1698315.00	1913258.00	1875507.00	2065362.00	1310184.00	2234864.00	1386728.00	2069795.00	1063773.00	2224216.00	1568473.00	1834559.00	1985920.00	2162994.00	799333.00	1738058.00	1572655.00	1972299.00	979439.00	2295288.00	1966395.00
C7 H8 N3 O6	1.00	1.00	1.00	1.00	1.00	23850.00	1.00	35504.00	1.00	53208.00	1.00	54236.00	16886.00	51542.00	1.00	25343.00	42304.00	36899.00	1.00	51818.00	1.00	40865.00	1.00	71861.00	47562.00
C14 H2 O7	79979.00	39599.00	62160.00	73823.00	83439.00	101905.00	68872.00	108730.00	65267.00	69740.00	79336.00	79190.00	48103.00	100613.00	63088.00	103486.00	72918.00	70800.00	55009.00	70978.00	61684.00	111267.00	53915.00	67963.00	103164.00
2-Hydroxyhepta-2,4-dienedioate	65789.00	96022.00	64155.00	1.00	113846.00	76076.00	69405.00	69372.00	60199.00	62334.00	65786.00	59072.00	59269.00	1.00	64796.00	1.00	82191.00	123996.00	46420.00	109391.00	84558.00	89201.00	294111.00	63076.00	81675.00
C20 H2 N2 O18 S	40042.00	1.00	56977.00	33204.00	26645.00	68101.00	35591.00	49177.00	38148.00	56634.00	61911.00	61108.00	67820.00	57508.00	54011.00	70552.00	47452.00	50075.00	74840.00	71815.00	51891.00	60033.00	46054.00	48166.00	64011.00
C20 H14 N O8	31473.00	37285.00	37597.00	32754.00	42251.00	1.00	33224.00	1.00	30263.00	14329.00	32654.00	15731.00	28272.00	18773.00	24314.00	14635.00	19545.00	1.00	1.00	1.00	16341.00	14279.00	32187.00	23274.00	1.00
C11 H O7 S2	33948.00	15309.00	16515.00	13632.00	29767.00	27765.00	20195.00	27460.00	23107.00	31280.00	23753.00	37596.00	29975.00	38969.00	28547.00	46858.00	22646.00	41384.00	33652.00	39268.00	29774.00	48481.00	23067.00	40981.00	45956.00
C8 H8 N4 O6 Esi- 2.3419998	49046.00	1.00	42232.00	111361.00	185226.00	99629.00	89888.00	141422.00	130625.00	197947.00	77671.00	168168.00	21940.00	158923.00	119053.00	96583.00	163120.00	146398.00	51851.00	150233.00	46317.00	169136.00	66316.00	204468.00	123582.00
C11 H N O9	40185.00	20859.00	50500.00	18730.00	42324.00	14728.00	49428.00	13109.00	28346.00	12448.00	22725.00	10829.00	34958.00	14041.00	40784.00	11049.00	29858.00	1.00	56834.00	13776.00	40250.00	19113.00	29850.00	12796.00	11756.00
C8 H4 O11	23225.00	1.00	24289.00	1.00	41323.00	22567.00	31780.00	1.00	39992.00	11326.00	1.00	1.00	22081.00	52202.00	26119.00	1.00	16401.00	1.00	1.00	14847.00	14264.00	1.00	23861.00	27720.00	1.00
C13 H N3 O6 S2	1.00	56909.00	1.00	55206.00	15670.00	1.00	1.00	1.00	19482.00	1.00	17698.00	1.00	1.00	31349.00	1.00	1.00	1.00	1.00	1.00	1.00	17254.00	31858.00	49565.00	48559.00	1.00
Ethyl Oxalacetate Esi- 2.0330007 :29	27174.00	64833.00	24892.00	1.00	41287.00	28588.00	38784.00	29502.00	44421.00	49411.00	28268.00	68064.00	38957.00	49944.00	37969.00	32543.00	57103.00	31846.00	35835.00	30278.00	44891.00	45803.00	46284.00	80772.00	49344.00
3-Hydroxymethyltriazolopthalazinone glucuronide Esi- 3.905999	103748.00	1140733.00	104725.00	590036.00	240271.00	69226.00	76224.00	158825.00	231780.00	329000.00	188140.00	187824.00	71547.00	284835.00	86429.00	98395.00	166619.00	141320.00	43523.00	118443.00	112157.00	180650.00	327886.00	303641.00	142688.00
Benfuresate	34627.00	1.00	30679.00	12417.00	14042.00	44023.00	32733.00	33964.00	31830.00	21637.00	42718.00	31581.00	41951.00	37092.00	33148.00	38559.00	24305.00	23878.00	54050.00	37140.00	28632.00	32275.00	19576.00	26522.00	35781.00
(3R)-3-isopropenyl-6-oxoheptanoic acid Esi- 1.354	81513.00	241162.00	75183.00	101362.00	163369.00	148998.00	140221.00	201555.00	1.00	190826.00	130357.00	208547.00	329635.00	206799.00	170652.00	105347.00	254093.00	206324.00	78732.00	70553.00	151806.00	180280.00	228965.00	312888.00	145961.00
C6 H6 N5 O6	24415.00	1.00	22690.00	20314.00	22738.00	21039.00	20176.00	23344.00	18630.00	28698.00	14652.00	34015.00	1.00	44470.00	1.00	35656.00	12125.00	45205.00	10915.00	44541.00	19105.00	51244.00	21424.00	37626.00	43986.00
C13 H4 O7 S3	1.00	15399.00	1.00	44313.00	1.00	1.00	1.00	15357.00	1.00	19021.00	1.00	26373.00	1.00	27781.00	1.00	28384.00	1.00	40603.00	1.00	19481.00	19039.00	40465.00	46434.00	56999.00	36683.00
3-butyrl propionic acid Esi- 1.2980002	146777.00	237770.00	97192.00	373806.00	157212.00	79959.00	103147.00	112750.00	174605.00	119084.00	149840.00	127093.00	83385.00	140173.00	49088.00	95566.00	149771.00	95433.00	43665.00	83073.00	113960.00	132839.00	170510.00	231164.00	125347.00
C13 H4 O8	22306.00	13338.00	34143.00	27785.00	48971.00	11700.00	15008.00	37827.00	12344.00	29351.00	22334.00	36804.00	1.00	40099.00	16538.00	32382.00	39798.00	23892.00	28142.00	38276.00	29233.00	48701.00	17841.00	41577.00	49546.00
(3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al	34868.00	30742.00	30702.00	38923.00	43140.00	1.00	36009.00	1.00	33328.00	1.00	28250.00	17159.00	30983.00	16905.00	25008.00	1.00	19315.00	15845.00	1.00	1.00	14850.00	1.00	30610.00	20658.00	1.00
3'-Hydroxytrimethoprim Esi- 2.2009997	29845.00	37120.00	23405.00	41318.00	37206.00	37627.00	35634.00	33271.00	73693.00	62795.00	44088.00	44500.00	20422.00	55894.00	36543.00	25799.00	57287.00	38147.00	1.00	36711.00	25299.00	38264.00	44359.00	70518.00	33776.00
Gal?1-3GlcNAc?-Sp	73267.00	54549.00	62571.00	78887.00	86957.00	68588.00	45186.00	46790.00	54785.00	51031.00	25354.00	38002.00	27017.00	36464.00	28286.00	36323.00	58198.00	13889.00	23026.00	60695.00	58175.00	74962.00	25611.00	49419.00	68987.00
Volkenin	34909.00	1.00	37558.00	1.00	35512.00	21612.00	41649.00	1.00	42462.00	1.00	53450.00	1.00	20795.00	1.00	19971.00	1.00	1.00	1.00	24507.00	1.00	1.00	1.00	1.00	1.00	1.00
C9 H8 N7 O2 S	153459.00	88895.00	104552.00	53102.00	103086.00	12759.00	37657.00	22804.00	30431.00	32364.00	32036.00	32037.00	34101.00	40344.00	25938.00	18724.00	40341.00	22940.00	21526.00	22492.00	55108.00	29683.00	89460.00	69134.00	28051.00
C9 H14 N4 O2	1.00	36332.00	1.00	29273.00	20114.00	1.00	16666.00	15220.00	19890.00	17896.00	16293.00	22955.00	1.00	25965.00	10279.00	11284.00	20569.00	17138.00	1.00	17167.00	1.00	25120.00	24999.00	47827.00	19410.00
1,2-Dihexanoyl-sn-glycerol	1.00	43934.00	1.00	53691.00	1.00	1.00	24740.00	1.00	47371.00	1.00	33905.00	22588.00	1.00	25647.00	1.00	1.00	1.00	23800.00	1.00	1.00	1.00	29457.00	34568.00	52560.00	26129.00
4,6-Dihydroxyquinoline Esi- 3.2029998	30538.00	40324.00	23829.00	35577.00	54220.00	1.00	35580.00	1.00	29738.00	1.00	29041.00	1.00	24740.00	17806.00	21178.00	1.00	15966.00	1.00	1.00	1.00	1.00	1.00	29837.00	19965.00	1.00
4E-Decenedioic acid Esi- 1.5740004	348979.00	360456.00	346854.00	290833.00	304827.00	563732.00	241310.00	491803.00	707503.00	617165.00	202137.00	332272.00	1005211.00	241407.00	1023351.00	386066.00	892593.00	698175.00	221833.00	218835.00	267762.00	315036.00	370127.00	988462.00	232348.00
4-Hydroxyandrostenedione glucuronide	1.00	38738.00	1.00	59450.00	29966.00	27265.00	14739.00	26186.00	1.00	40377.00	13846.00	25155.00	12408.00	25333.00	19051.00	43498.00	19684.00	28615.00	1.00	20624.00	16180.00	27558.00	16103.00	48189.00	23944.00
3-O-Methylgallate	45848.00	139316.00	45954.00	1.00	33817.00	31752.00	49947.00	36754.00	52826.00	62052.00	65644.00	47099.00	19076.00	52260.00	33556.00	38273.00	54079.00	18679.00	14793.00	46897.00	64022.00	19710.00	92893.00	59180.00	44337.00
Broussonol A	21071.00	10816.00	32734.00	30449.00	46879.00	42495.00	28334.00	45090.00	15568.00	39713.00	10514.00	28225.00	26475.00	16357.00	32295.00	28200.00	26748.00	37898.00	10977.00	27416.00	12710.00	27282.00	15073.00	13744.00	14079.00
C7 H O10 S2	1.00	1.00	1.00	1.00	1.00	1.00	50962.00	1.00	33397.00	1.00	49842.00	10806.00	1.00	45386.00	1.00	1.00	1.00	1.00	25049.00	1.00	31689.00	1.00	43406.00	14941.00	27532.00
2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate	55507.00	19592.00	54048.00	24674.00	19137.00	61906.00	43776.00	58102.00	41675.00	37664.00	45218.00	49720.00	123851.00	37828.00	411588.00	52832.00	48092.00	53140.00	457894.00	47863.00	140471.00	181630.00	31511.00	38112.00	156281.00
Precocene II	43226.00	206014.00	93813.00	194172.00	160732.00	53562.00	1.00	94282.00	36661.00	42356.00	38447.00	132125.00	74415.00	51163.00	61416.00	42718.00	137537.00	56844.00	45703.00	95455.00	126756.00	121462.00	280766.00	227273.00	38001.00
C18 H22 N6 O16	1.00	31381.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	10992.00	1.00	10802.00	1.00	11681.00	1.00	1.00	1.00	1.00	1.00	1.00	15684.00	12093.00	43412.00	21474.00	1.00
C15 H10 N5 O4	1.00	121825.00	1.00	75725.00	28991.00	1.00	1.00	1.00	28640.00	27235.00	1.00	29995.00	1.00	37787.00	1.00	1.00	1.00	18162.00	1.00	17121.00	1.00	28781.00	32525.00	53321.00	21717.00
C8 H18 N O11 S2	1.00	28949.00	1.00	45220.00	13802.00	1.00	1.00	1.00	20962.00	1.00	22671.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	32483.00	1.00	1.00
C19 N2 O5 Esi- 3.8700008	22481.00	106817.00	21656.00	160721.00	29490.00	29628.00	14446.00	68833.00	22448.00	89847.00	23670.00	108392.00	11201.00	122208.00	20195.00	52371.00	67103.00	46408.00	18721.00	55448.00	37884.00	94652.00	151202.00	166417.00	71108.00
C10 H5 N3 O4	42351.00	105871.00	34084.00	52676.00	20023.00	65499.00	32774.00	27616.00	54901.00	37909.00	1.00	40855.00	33695.00	50768.00	44435.00	20986.00	36960.00	48850.00	18114.00	20066.00	41613.00	35012.00	78185.00	154691.00	31563.00
C17 H26 N6 O3 S	135559.00	1.00	49508.00	19290.00	33481.00	47324.00	29844.00	41999.00	36367.00	129239.00	42379.00	37951.00	135087.00	46465.00	285251.00	138582.00	37028.00	158158.00	126753.00	42671.00	291317.00	109862.00	1.00	31208.00	153687.00
C4 H5 N O7 S	53426.00	1.00	47987.00	1.00	28461.00	40790.00	26528.00	1.00	32180.00	1.00	48239.00	1.00	50378.00	28248.00	42422.00	23657.00	24378.00	1.00	49145.00	29908.00	28888.00	1.00	1.00	1.00	23082.00
C15 H13 N8 O10	28593.00	1.00	28119.00	1.00	23793.00	43910.00	26468.00	40469.00	23616.00	35133.00	24864.00	37400.00	28756.00	21703.00	43085.00	44771.00	36966.00	37604.00	48701.00	41221.00	38409.00	38598.00	1.00	17798.00	42803.00
Digitalose Esi- 1.8899997	1.00	50214.00	1.00	37513.00	16300.00	1.00	1.00	11335.00	15689.00	1.00	17954.00	18700.00	1.00	22883.00	1.00	1.00	12407.00	15926.00	1.00	13391.00	1.00	17299.00	28038.00	43294.00	17958.00
C11 H2 N4 O3 S2	97335.00	85848.00	80962.00	28412.00	61307.00	60405.00	133104.00	67798.00	116831.00	101140.00	57742.00	99762.00	53931.00	51356.00	54213.00	61543.00	90504.00	61789.00	37180.00	40944.00	52296.00	135925.00	46192.00	71057.00	105239.00
C15 H24 N5 O13	1.00	23895.00	1.00	21541.00	1.00	14163.00	1.00	25251.00	1.00	33067.00	1.00	28671.00	21936.00	34684.00	14441.00	15430.00	1.00	25567.00	1.00	24143.00	19340.00	29450.00	50229.00	46104.00	22660.00
Pro Thr Esi- 5.8560014 :33	13140.00	117524.00	17636.00	39030.00	56712.00	22636.00	32167.00	40155.00	39274.00	58919.00	19065.00	30984.00	17937.00	38461.00	31816.00	29695.00	19424.00	35659.00	27660.00	18110.00	90611.00	28893.00	188753.00	56150.00	24148.00
3-(2,5-dimethoxyphenyl)propanoic acid Esi- 1.4109997	18403.00	87678.00	80175.00	74365.00	93668.00	32114.00	56271.00	79925.00	55525.00	38107.00	40669.00	39054.00	46282.00	38251.00	41104.00	64374.00	57695.00	95063.00	39663.00	40733.00	55848.00	45804.00	91546.00	60140.00	40607.00
C15 H25 N8 O7	1.00	35530.00	16692.00	1.00	46295.00	15920.00	25690.00	1.00	35638.00	1.00	33040.00	1.00	1.00	29472.00	1.00	1.00	13189.00	1.00	1.00	14330.00	17684.00	1.00	1.00	1.00	1.00
C5 H N O8 S Esi- 7.5749984	1.00	1.00	25846.00	1.00	1.00	21687.00	21600.00	20687.00	23940.00	1.00	21598.00	13956.00	1.00	32159.00	20080.00	1.00	19486.00	1.00	1.00	1.00	15118.00	1.00	23069.00	19042.00	22279.00
2-Methylhippuric acid Esi- 3.0599997	1.00	27436.00	18609.00	68163.00	45360.00	51262.00	35547.00	37830.00	1.00	41481.00	36401.00	33745.00	30065.00	32385.00	21629.00	33540.00	28383.00	49048.00	1.00	29873.00	15383.00	32618.00	55410.00	49994.00	24065.00
C9 H4 O6 S	1.00	182020.00	1.00	84253.00	36258.00	11672.00	15514.00	19668.00	21873.00	23876.00	20371.00	20229.00	1.00	17756.00	1.00	1.00	18636.00	1.00	1.00	1.00	13435.00	1.00	56808.00	1.00	1.00
C9 H N2 O7 S3 Esi- 1.4869996	34784.00	20746.00	17295.00	20366.00	32109.00	27394.00	23812.00	29960.00	28249.00	33108.00	30522.00	42536.00	34219.00	39215.00	30591.00	46506.00	27236.00	40584.00	41181.00	40756.00	34401.00	49818.00	33175.00	46320.00	43951.00
N-?-Acetyldiaminobutyrate	1.00	38875.00	1.00	50591.00	17991.00	1.00	1.00	14523.00	1.00	15905.00	1.00	16055.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	22547.00	20245.00	1.00
C14 H26 O6 Esi- 2.118	79784.00	75320.00	51305.00	134553.00	36951.00	59367.00	94403.00	110871.00	150048.00	187713.00	66212.00	181537.00	90845.00	171928.00	104830.00	49413.00	260426.00	150504.00	55473.00	63189.00	86153.00	137611.00	142691.00	344964.00	72342.00
3-(2,5-dimethoxyphenyl)propanoic acid Esi- 1.264	76148.00	164590.00	53069.00	177334.00	70934.00	11202.00	171231.00	16928.00	159028.00	29133.00	55356.00	34215.00	131750.00	43967.00	137490.00	23840.00	206730.00	30667.00	53509.00	26357.00	86548.00	42531.00	136064.00	66357.00	35447.00
Icaritin 3-rhamnoside	43866.00	17241.00	52476.00	37068.00	38899.00	63386.00	47417.00	83401.00	35665.00	53869.00	38412.00	54136.00	48874.00	46541.00	71825.00	89819.00	53524.00	95182.00	25029.00	57459.00	46800.00	80853.00	21745.00	53129.00	68029.00
C17 H14 N6 O17	1.00	73367.00	1.00	65193.00	1.00	1.00	1.00	12143.00	1.00	1.00	18466.00	1.00	12158.00	1.00	1.00	1.00	13822.00	1.00	1.00	1.00	1.00	1.00	71204.00	1.00	1.00
C14 H13 N6 O11 S Esi- 1.6059994	120510.00	81668.00	97514.00	114027.00	103066.00	133963.00	128196.00	126694.00	88468.00	151557.00	94163.00	132405.00	97427.00	132169.00	120714.00	130428.00	130732.00	142417.00	91032.00	118552.00	112414.00	128374.00	58540.00	110805.00	130812.00
C21 H2 N3 O3	23087.00	1.00	27140.00	1.00	50276.00	1.00	40045.00	1.00	53204.00	1.00	52762.00	1.00	1.00	19786.00	15262.00	1.00	15225.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
Mirtazapine	1.00	1.00	1.00	44406.00	15763.00	1.00	12215.00	11300.00	13898.00	12554.00	16543.00	13383.00	1.00	13457.00	1.00	1.00	10954.00	13214.00	1.00	1.00	1.00	13692.00	24217.00	26585.00	11306.00
C20 H15 N10 O6	37444.00	22747.00	14002.00	26116.00	32266.00	27920.00	37828.00	40040.00	30182.00	32705.00	30581.00	33398.00	34398.00	33939.00	32494.00	33564.00	45537.00	37721.00	32158.00	40587.00	32686.00	43887.00	24738.00	32558.00	42912.00
3,4-Dihydroxyphenylglycol O-sulfate Esi- 0.7910002	189318.00	481071.00	315463.00	527341.00	426369.00	153502.00	201279.00	243932.00	255108.00	260151.00	252623.00	302424.00	124957.00	316791.00	157742.00	183111.00	298003.00	208214.00	146904.00	223918.00	212652.00	299153.00	401679.00	474139.00	267462.00
C25 H19 N12	1.00	58635.00	1.00	19843.00	1.00	1.00	1.00	1.00	9646.00	29054.00	1.00	12197.00	1.00	26278.00	1.00	1.00	9275.00	9425.00	1.00	9684.00	1.00	15607.00	15695.00	22001.00	12448.00
1-Imidazolelactic acid	35658.00	137052.00	38405.00	128807.00	66810.00	29254.00	40454.00	40457.00	56679.00	47410.00	48044.00	53438.00	46144.00	44995.00	41215.00	36864.00	48699.00	32691.00	24425.00	23534.00	43804.00	31922.00	70605.00	98054.00	42888.00
C9 H3 N5 O4 S2	1.00	169145.00	19002.00	171885.00	30869.00	1.00	29080.00	31561.00	37651.00	59317.00	41182.00	72974.00	1.00	71969.00	1.00	27726.00	20493.00	39705.00	1.00	29623.00	34467.00	41853.00	112717.00	93672.00	38836.00
Toxoflavine Esi- 2.062	65588.00	113590.00	46047.00	91382.00	101255.00	84177.00	62773.00	98117.00	91499.00	124649.00	81098.00	117680.00	74086.00	81942.00	64822.00	83674.00	105106.00	87224.00	64898.00	82338.00	87883.00	102594.00	115808.00	116092.00	90608.00
C21 H6 N O8	34412.00	1.00	27905.00	1.00	1.00	44279.00	1.00	56353.00	1.00	55723.00	33010.00	1.00	25580.00	63252.00	37130.00	38294.00	36810.00	31090.00	21372.00	46025.00	36905.00	50183.00	23867.00	54409.00	50416.00
C4 H5 N4 O4	124210.00	148356.00	60064.00	274091.00	225105.00	185338.00	229276.00	248662.00	260758.00	494429.00	221250.00	337442.00	194388.00	386029.00	194365.00	232301.00	314617.00	337159.00	80644.00	242014.00	271036.00	329085.00	354793.00	309144.00	312340.00
C5 H6 O8 S	15679.00	920534.00	18838.00	777033.00	49760.00	16225.00	226464.00	12776.00	157853.00	79808.00	361611.00	47600.00	15726.00	178271.00	14644.00	20403.00	23283.00	31160.00	55845.00	53512.00	37729.00	31472.00	749657.00	175807.00	82300.00
Glu Leu	1.00	46252.00	1.00	37563.00	9832.00	1.00	1.00	1.00	11975.00	12868.00	1.00	11760.00	1.00	14892.00	1.00	1.00	12636.00	1.00	1.00	1.00	1.00	1.00	26103.00	28884.00	1.00
3'-O-Methylguanosine Esi- 3.1539996	22522.00	305886.00	25989.00	228405.00	49946.00	66069.00	38987.00	77525.00	84976.00	18729.00	116825.00	124666.00	1.00	119339.00	1.00	1.00	38149.00	93579.00	32235.00	30119.00	53477.00	41451.00	120875.00	239823.00	51775.00
C14 H13 N9 O4	1.00	11381.00	11449.00	19760.00	35427.00	38832.00	32133.00	42929.00	36089.00	30280.00	35796.00	32869.00	29595.00	37202.00	29026.00	24064.00	33120.00	33434.00	13897.00	31836.00	28877.00	37054.00	21958.00	23297.00	32549.00
2-(beta-D-Glucosyl)-sn-glycerol Esi- 1.7270004	50947.00	118779.00	57622.00	77739.00	83174.00	55716.00	36924.00	30756.00	46841.00	46547.00	26339.00	92482.00	80117.00	103036.00	73837.00	100976.00	100185.00	192431.00	34637.00	128864.00	98586.00	153829.00	128249.00	150672.00	42310.00
C10 H7 N O7 S	1.00	60453.00	1.00	28931.00	13875.00	1.00	1.00	1.00	15305.00	13376.00	1.00	15100.00	1.00	14071.00	1.00	1.00	15169.00	1.00	1.00	1.00	1.00	1.00	23127.00	26462.00	1.00
C21 H4 N2 O6	46699.00	18026.00	42692.00	34774.00	48900.00	17269.00	41122.00	19960.00	37905.00	20939.00	36662.00	24819.00	39670.00	25035.00	31427.00	21636.00	26237.00	19740.00	14023.00	16106.00	19300.00	19012.00	23131.00	24042.00	19727.00
Triethylene glycol diglycidyl ether Esi- 2.9130013	1.00	83263.00	1.00	87465.00	1.00	27429.00	29196.00	59874.00	38670.00	74066.00	21025.00	108814.00	1.00	113014.00	27318.00	54507.00	58765.00	91857.00	1.00	67258.00	31236.00	101265.00	61109.00	182104.00	77174.00
C23 H28 N16 O5	15621.00	55878.00	14924.00	99908.00	26289.00	19193.00	16834.00	23087.00	14588.00	25013.00	1.00	17870.00	1.00	21111.00	1.00	20049.00	16773.00	31795.00	1.00	20180.00	1.00	30147.00	26179.00	38565.00	19623.00
C18 H N2 O5	12045.00	36950.00	15813.00	36023.00	33949.00	1.00	1.00	20139.00	1.00	22269.00	1.00	25117.00	1.00	25025.00	1.00	12326.00	24359.00	1.00	1.00	13884.00	14099.00	16584.00	38873.00	25098.00	1.00
C5 H11 N3 S	1.00	26287.00	1.00	14846.00	1.00	1.00	1.00	1.00	1.00	11541.00	1.00	10167.00	1.00	16401.00	1.00	1.00	1.00	11746.00	1.00	9876.00	1.00	15356.00	16986.00	35732.00	11077.00
Deoxyadenosine	1.00	23615.00	12521.00	45289.00	29179.00	10853.00	19879.00	17451.00	25862.00	31177.00	21912.00	21435.00	1.00	25580.00	16228.00	11370.00	27175.00	17219.00	1.00	14156.00	14756.00	19464.00	27414.00	32856.00	15233.00
C17 H N2 O3 S	11295.00	10623.00	1.00	11628.00	11022.00	11601.00	31309.00	15907.00	25851.00	24534.00	10307.00	24227.00	24951.00	25335.00	29849.00	12266.00	41553.00	21594.00	10572.00	19920.00	11998.00	19731.00	14040.00	40445.00	19194.00
Val Trp Thr Esi- 5.9739995	20111.00	194197.00	30257.00	63574.00	32500.00	18755.00	39088.00	47696.00	58752.00	53054.00	38747.00	48231.00	23044.00	70375.00	32593.00	26417.00	68560.00	34241.00	10925.00	28932.00	29938.00	47847.00	65080.00	72940.00	44217.00
C8 H3 N O S	27536.00	43023.00	61478.00	64165.00	127154.00	32523.00	64756.00	60808.00	58104.00	118945.00	41331.00	82810.00	24098.00	110718.00	21965.00	33534.00	68195.00	97150.00	1.00	59452.00	38292.00	89248.00	104521.00	45514.00	60598.00
D-Glucose 6-sulfate Esi- 1.5489999	73913.00	563956.00	86288.00	198767.00	162834.00	26042.00	75083.00	136627.00	154227.00	139325.00	50558.00	142133.00	54342.00	59607.00	22991.00	85093.00	36116.00	131980.00	1.00	98051.00	79286.00	161237.00	66872.00	76168.00	123534.00
C14 H N2 O5 Esi- 3.2009985	144379.00	139299.00	110730.00	134161.00	130507.00	56666.00	121027.00	58419.00	103889.00	52221.00	86541.00	64110.00	91826.00	62435.00	89834.00	63032.00	60800.00	52797.00	39791.00	45377.00	35640.00	48424.00	63479.00	89803.00	44079.00
C11 H7 N3 O2 S3	1.00	64018.00	9964.00	14261.00	23704.00	16249.00	35145.00	28851.00	38528.00	35996.00	1.00	29143.00	20027.00	27882.00	23575.00	24655.00	34229.00	20444.00	22906.00	31273.00	36519.00	37024.00	51083.00	37845.00	29410.00
C12 H16 N7 Esi- 1.3349996	1.00	84188.00	1.00	68496.00	68467.00	1.00	74575.00	23579.00	116145.00	60968.00	42062.00	48177.00	15307.00	42937.00	47271.00	1.00	22823.00	22087.00	1.00	1.00	20750.00	69285.00	57403.00	47034.00	76097.00
Thr Pro Trp Esi- 5.9739995	1.00	89018.00	1.00	72377.00	13820.00	1.00	25463.00	1.00	30918.00	24650.00	21959.00	33587.00	1.00	31561.00	1.00	1.00	27272.00	19084.00	1.00	1.00	11243.00	7667.00	34833.00	35482.00	22988.00
(+)-Hirusten-12-oic acid	36426.00	151304.00	92423.00	152057.00	125286.00	15295.00	52963.00	51934.00	70975.00	63850.00	43402.00	72892.00	31475.00	56980.00	55408.00	45509.00	95008.00	72170.00	1.00	47107.00	72970.00	60934.00	187664.00	85731.00	49005.00
C9 H3 N5 O2 S Esi- 0.77099997	39341.00	141128.00	51665.00	195979.00	74761.00	45697.00	64481.00	68141.00	55553.00	80212.00	69975.00	110742.00	37333.00	113903.00	40330.00	68911.00	55633.00	81389.00	46294.00	67399.00	90310.00	82128.00	188302.00	126036.00	71737.00
C16 H3 N O6	1.00	1.00	1.00	73317.00	1.00	1.00	1.00	1.00	25987.00	76093.00	1.00	1.00	1.00	36769.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	64197.00	51981.00	1.00
C8 H16 N4 O10 Esi- 2.6569998	1.00	450646.00	22067.00	234182.00	67453.00	40185.00	40602.00	62047.00	52627.00	33856.00	37007.00	80042.00	18423.00	94143.00	28878.00	53364.00	77327.00	24361.00	1.00	67774.00	48751.00	74711.00	89538.00	108366.00	72131.00
Palmitoyl glucuronide	38862.00	17412.00	37280.00	25600.00	20487.00	20723.00	41254.00	35477.00	18987.00	17200.00	15443.00	19212.00	18284.00	16862.00	18567.00	16442.00	35477.00	15789.00	20651.00	31414.00	16073.00	29132.00	14864.00	17070.00	35105.00
C9 H6 O8	13789.00	24151.00	1.00	25038.00	21465.00	15473.00	19893.00	17197.00	18578.00	27188.00	18390.00	23466.00	19939.00	24792.00	20085.00	17072.00	24174.00	19883.00	22324.00	18193.00	19114.00	23994.00	30268.00	25050.00	22726.00
C14 H26 O6 Esi- 2.0779996	78414.00	75781.00	67870.00	61961.00	64804.00	29990.00	94393.00	107841.00	149491.00	186209.00	67175.00	156241.00	91077.00	43417.00	104788.00	39070.00	225711.00	140547.00	52845.00	54665.00	70722.00	137825.00	141809.00	344561.00	64279.00
Cystathionine ketimine	20188.00	103875.00	18428.00	39587.00	32412.00	16636.00	25739.00	22273.00	14118.00	27960.00	1.00	55690.00	25515.00	24757.00	16433.00	13891.00	25253.00	52066.00	24299.00	20647.00	1.00	31289.00	95051.00	44284.00	19384.00
C14 H2 O7 S	1.00	1.00	1.00	26823.00	12612.00	19767.00	1.00	36215.00	1.00	32377.00	1.00	37518.00	1.00	34592.00	12420.00	36383.00	33128.00	28850.00	10854.00	30545.00	21294.00	37341.00	24678.00	31868.00	32278.00
C18 H20 N	14517.00	166598.00	25011.00	82974.00	25498.00	14898.00	27055.00	22660.00	39491.00	35507.00	33127.00	35516.00	35073.00	47236.00	21394.00	43031.00	23796.00	29636.00	38793.00	26360.00	32145.00	31148.00	51706.00	51123.00	23784.00
C14 H12 N O8 Esi- 2.0239995	23301.00	48203.00	28317.00	22942.00	59837.00	1.00	17699.00	1.00	18100.00	1.00	1.00	1.00	29133.00	1.00	40859.00	1.00	49527.00	1.00	22978.00	1.00	49504.00	1.00	63933.00	15649.00	1.00
C19 H20	1.00	14999.00	1.00	15554.00	9885.00	14265.00	14682.00	20869.00	32918.00	1.00	21202.00	11780.00	13070.00	22985.00	18715.00	14392.00	33013.00	22312.00	1.00	21057.00	10824.00	26384.00	11669.00	24364.00	19876.00
C10 H8 N8 O8	1.00	27065.00	1.00	41766.00	13349.00	1.00	18075.00	1.00	18901.00	11345.00	1.00	12903.00	1.00	15747.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	43397.00	22263.00	1.00
C6 H7 N O5 S Esi- 1.09	40750.00	483919.00	95235.00	60176.00	123430.00	20235.00	120097.00	30051.00	87611.00	37269.00	17135.00	27778.00	113499.00	33059.00	34568.00	67865.00	115466.00	65444.00	52043.00	27844.00	93331.00	34857.00	109396.00	220085.00	24241.00
C7 H9 N4 O6	46790.00	19034.00	46664.00	34253.00	54992.00	63309.00	41423.00	67304.00	43404.00	27398.00	48822.00	51510.00	38590.00	48071.00	39857.00	75972.00	44893.00	57244.00	41089.00	54788.00	46692.00	68714.00	43461.00	32487.00	61011.00
1-(2-Pyrimidyl)piperazine	1.00	1.00	1.00	43491.00	14660.00	1.00	1.00	1.00	1.00	1.00	1.00	11990.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11117.00	16341.00	16052.00	1.00
C22 H42 N10 O2	16444.00	21555.00	17910.00	12428.00	28039.00	37690.00	15391.00	15650.00	36771.00	29331.00	30140.00	29459.00	35922.00	27179.00	33928.00	30960.00	16119.00	31248.00	33394.00	13619.00	31746.00	11470.00	25909.00	22148.00	13159.00
C10 H4 O6 S Esi- 5.6230006	12357.00	58843.00	1.00	37373.00	19400.00	23890.00	14100.00	32340.00	14512.00	41957.00	1.00	31341.00	13851.00	21949.00	18062.00	24889.00	20330.00	34076.00	1.00	24287.00	21652.00	27623.00	23491.00	26781.00	22451.00
C14 H16 O8	18489.00	25080.00	28839.00	33333.00	46032.00	11977.00	33843.00	15795.00	41633.00	29524.00	14665.00	36550.00	1.00	32408.00	13377.00	15760.00	19080.00	22205.00	21540.00	39605.00	18084.00	38958.00	22638.00	43818.00	25476.00
N4-Acetylsulfadoxine Esi- 6.1470013	1.00	56422.00	1.00	38388.00	1.00	1.00	1.00	13567.00	1.00	16984.00	1.00	12680.00	1.00	12783.00	1.00	1.00	1.00	1.00	1.00	1.00	21395.00	9367.00	33151.00	15372.00	1.00
Ser Pro Asn	1.00	165831.00	1.00	90095.00	1.00	1.00	42346.00	1.00	57453.00	1.00	81350.00	65130.00	1.00	64415.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	64148.00	98743.00	108971.00	38627.00
C13 H9 N6 O5	30923.00	1.00	35145.00	1.00	39047.00	19154.00	34932.00	1.00	42158.00	1.00	42105.00	1.00	21315.00	1.00	37024.00	1.00	27073.00	1.00	16493.00	1.00	22575.00	1.00	1.00	1.00	15130.00
Haemanthidine	1.00	42490.00	1.00	22212.00	1.00	1.00	13380.00	1.00	17039.00	16640.00	1.00	18050.00	1.00	22746.00	1.00	1.00	15588.00	14157.00	1.00	13779.00	1.00	14609.00	16088.00	42353.00	14564.00
C27 H15 N6	12039.00	46758.00	11128.00	39710.00	15586.00	11161.00	10877.00	12311.00	9831.00	11427.00	10706.00	12373.00	1.00	9678.00	1.00	1.00	1.00	1.00	1.00	1.00	11899.00	1.00	36784.00	1.00	1.00
C17 H12 N O4	1.00	48181.00	1.00	32644.00	24218.00	1.00	13140.00	20731.00	17101.00	29996.00	1.00	27584.00	1.00	22920.00	14382.00	14423.00	22224.00	27659.00	1.00	24077.00	1.00	34576.00	21009.00	49377.00	26194.00
C19 H14 O S	1.00	39137.00	1.00	16510.00	1.00	1.00	1.00	15495.00	16024.00	36075.00	1.00	26453.00	1.00	39395.00	1.00	13949.00	26378.00	21968.00	1.00	18607.00	1.00	26370.00	21332.00	42804.00	27319.00
C18 H7 N2 O5	27907.00	484570.00	22060.00	379733.00	37557.00	43250.00	43315.00	41753.00	40432.00	50162.00	41213.00	54642.00	33448.00	49812.00	30940.00	44660.00	35180.00	33885.00	32655.00	32323.00	38400.00	46324.00	1.00	55207.00	47931.00
Gliotoxin	1.00	1.00	1.00	19090.00	13659.00	1.00	38021.00	1.00	26655.00	1.00	18959.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	13623.00	1.00	1.00
N4-Acetylsulfadimidine	1.00	56641.00	23342.00	47630.00	57262.00	26937.00	25284.00	41694.00	45009.00	45081.00	41292.00	42290.00	1.00	30337.00	1.00	1.00	33108.00	36171.00	1.00	26817.00	1.00	45558.00	60610.00	54649.00	28260.00
2H-1-Benzopyran-2-one, 4,7-dihydroxy-3-[(1S)-1-(4-nitrophenyl)-3-oxobutyl]- (Acenocoumarol metabolit Esi- 0.80699974	103071.00	471960.00	115590.00	398206.00	171603.00	101751.00	140121.00	133672.00	154727.00	153913.00	180679.00	166846.00	46032.00	145832.00	59405.00	71685.00	105846.00	89287.00	65500.00	85768.00	190325.00	98683.00	379040.00	131695.00	47990.00
C20 H28 N14 O2 S	36698.00	32836.00	29605.00	53533.00	35467.00	177384.00	28192.00	62658.00	22830.00	52709.00	23715.00	55644.00	29316.00	44407.00	37228.00	64761.00	59985.00	69483.00	27501.00	46864.00	37412.00	28967.00	1.00	50227.00	58882.00
Methylisoeugenol	39322.00	192131.00	61731.00	260449.00	104913.00	46886.00	46297.00	81038.00	107688.00	83430.00	94570.00	84184.00	47239.00	87672.00	61985.00	34170.00	56053.00	52391.00	39887.00	100404.00	92196.00	79796.00	128232.00	115245.00	60205.00
C22 H32 N9 O18	1.00	1.00	1.00	1.00	1.00	1.00	1.00	35566.00	1.00	52380.00	1.00	57845.00	1.00	76743.00	1.00	29905.00	1.00	59525.00	1.00	48373.00	1.00	71774.00	1.00	217861.00	53722.00
C12 H3 N2 S3	25214.00	41886.00	16383.00	43343.00	31382.00	21349.00	26040.00	29956.00	28604.00	29820.00	28024.00	32305.00	22887.00	29449.00	28309.00	26467.00	41667.00	24670.00	29835.00	23142.00	37578.00	27181.00	39525.00	26910.00	23989.00
2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate	40619.00	180874.00	58166.00	193870.00	104564.00	31376.00	72549.00	18480.00	65254.00	73406.00	76501.00	75279.00	37236.00	81005.00	41931.00	36918.00	52012.00	67750.00	20062.00	53604.00	47297.00	75931.00	104157.00	128906.00	51991.00
Mono-N-depropylprobenecid	1.00	24933.00	1.00	34571.00	17889.00	1.00	14526.00	16150.00	21444.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	15689.00	12269.00	1.00	1.00	1.00	16443.00	44111.00	16683.00	1.00
C21 H10 N O3	1.00	50886.00	1.00	38153.00	1.00	1.00	10930.00	1.00	19027.00	1.00	13171.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	29706.00	1.00	1.00
C27 H17 N4 O6	40491.00	22365.00	14138.00	23286.00	28659.00	26224.00	36963.00	37388.00	28645.00	29000.00	26779.00	30682.00	31675.00	32455.00	30552.00	31306.00	42404.00	37136.00	31189.00	36296.00	30857.00	38802.00	22133.00	28804.00	40356.00
1,3,8-Naphthalenertriol	20702.00	1.00	27454.00	1.00	59379.00	28166.00	60100.00	64552.00	74791.00	14907.00	64610.00	61381.00	15609.00	60838.00	42430.00	24236.00	65702.00	50988.00	38968.00	42062.00	42279.00	29447.00	37200.00	56324.00	60187.00
1,3-Di-(11Z,14Z-eicosadienoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerol-d5	19741.00	32427.00	18596.00	35438.00	21695.00	27826.00	22343.00	31388.00	20110.00	40600.00	17936.00	33510.00	22213.00	26130.00	23332.00	29915.00	25241.00	32866.00	18641.00	26570.00	24070.00	30548.00	26460.00	26673.00	25755.00
Abu-Leu-OH	114924.00	95154.00	158243.00	143673.00	142658.00	156757.00	69898.00	170257.00	98549.00	164300.00	172082.00	158475.00	173776.00	92759.00	156340.00	139576.00	148992.00	194048.00	149926.00	146805.00	129792.00	159426.00	163491.00	152612.00	133339.00
7-Hydroxy-6,8-di-C-methylflavanone 7-O-arabinoside Esi- 1.108	93795.00	173707.00	51690.00	83276.00	85369.00	48541.00	54753.00	55546.00	68011.00	71366.00	68327.00	73097.00	42329.00	31692.00	19754.00	51425.00	56144.00	67862.00	1.00	53286.00	41162.00	83441.00	118337.00	145248.00	67377.00
C20 H3 N2 O5	1.00	35530.00	1.00	41980.00	1.00	1.00	1.00	16823.00	1.00	17616.00	1.00	22403.00	1.00	19620.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	20116.00	35375.00	24305.00	15817.00
C30 H N3 O3	20589.00	16793.00	28140.00	53071.00	38881.00	12024.00	35367.00	13095.00	26788.00	14509.00	30398.00	14521.00	10852.00	13874.00	10578.00	12805.00	20181.00	10236.00	11557.00	10830.00	15395.00	13000.00	22027.00	11976.00	11699.00
L-NIO	20675.00	14658.00	19183.00	37171.00	43738.00	16448.00	1.00	27795.00	17562.00	23951.00	1.00	17721.00	16042.00	16424.00	18349.00	16090.00	30891.00	24589.00	1.00	13800.00	23601.00	16131.00	1.00	27091.00	1.00
(S)-3-(Imidazol-5-yl)lactate	21166.00	73136.00	20435.00	83606.00	39512.00	22712.00	27314.00	32210.00	33047.00	37628.00	37566.00	41445.00	22337.00	34303.00	21222.00	1.00	33661.00	24593.00	1.00	1.00	22277.00	21423.00	54314.00	28441.00	1.00
C24 H26 N15 O2	26887.00	17151.00	1.00	44655.00	25213.00	41232.00	32573.00	31518.00	1.00	45429.00	1.00	48962.00	1.00	46888.00	29093.00	36277.00	41777.00	46539.00	1.00	32713.00	1.00	46134.00	20797.00	37686.00	41695.00
Methylone	13141.00	1.00	1.00	17308.00	15520.00	11443.00	18875.00	15345.00	29146.00	17809.00	1.00	19802.00	32359.00	20751.00	1.00	1.00	14876.00	16649.00	1.00	15525.00	1.00	16356.00	1.00	43083.00	18052.00
3,17-Androstanediol glucuronide Esi- 5.0449986	1.00	120454.00	1.00	117070.00	12383.00	1.00	19851.00	25802.00	14686.00	38230.00	31154.00	32767.00	1.00	34876.00	1.00	1.00	16970.00	20821.00	1.00	1.00	1.00	20324.00	76442.00	60668.00	1.00
Gly Asn Asn	1.00	1.00	1.00	42274.00	14368.00	1.00	1.00	11383.00	1.00	1.00	1.00	12250.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11987.00	13848.00	16378.00	1.00
5-methyl-tetradecanedioic acid	1.00	54894.00	1.00	79622.00	1.00	1.00	1.00	23638.00	1.00	45791.00	1.00	45298.00	1.00	41700.00	1.00	33182.00	26780.00	51717.00	1.00	36865.00	1.00	34611.00	49612.00	86985.00	42291.00
C11 H20 O5	33897.00	90984.00	23002.00	114588.00	46483.00	23686.00	58188.00	42768.00	84550.00	39201.00	58186.00	63826.00	37059.00	64814.00	25173.00	34481.00	60704.00	51209.00	1.00	47473.00	30321.00	72611.00	64019.00	140672.00	53098.00
C16 H19 N2 S	1.00	29594.00	1.00	43682.00	19002.00	1.00	10464.00	12162.00	14401.00	16728.00	13767.00	15091.00	1.00	14971.00	1.00	1.00	11965.00	13778.00	1.00	1.00	1.00	12990.00	20575.00	28532.00	1.00
C7 H6 N2 O	1.00	61313.00	1.00	1.00	19657.00	1.00	1.00	12488.00	45043.00	19824.00	1.00	1.00	1.00	11847.00	1.00	1.00	17806.00	12010.00	1.00	12821.00	22407.00	19113.00	44444.00	35873.00	1.00
Tyr Asp Trp	34356.00	47250.00	25821.00	51721.00	36619.00	40000.00	40832.00	42728.00	24031.00	44160.00	26908.00	46986.00	18218.00	49227.00	33741.00	38597.00	43825.00	46815.00	15570.00	35182.00	34158.00	43932.00	21868.00	50279.00	41513.00
C7 H8 N5 O5	17359.00	43521.00	16118.00	29544.00	31512.00	11017.00	22860.00	15941.00	20453.00	35253.00	11819.00	23236.00	11857.00	29876.00	10587.00	14329.00	24557.00	19656.00	1.00	14757.00	17392.00	18334.00	29550.00	33311.00	17927.00
Ripazepam Esi- 1.1739999	143597.00	84938.00	120271.00	261157.00	267342.00	99711.00	82784.00	122741.00	78300.00	123077.00	17507.00	84388.00	125852.00	58458.00	125208.00	74937.00	156682.00	127851.00	30772.00	60463.00	112499.00	58238.00	1.00	67095.00	35880.00
C15 H2 N3 O8	1.00	12683.00	1.00	14665.00	1.00	1.00	13070.00	1.00	11072.00	1.00	11426.00	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
N6-Acetyl-LL-2,6-diaminoheptanedioate Esi- 6.272001	1.00	2090223.00	1.00	214365.00	13669.00	16744.00	1.00	19340.00	16311.00	37446.00	1.00	15932.00	1.00	17741.00	1.00	1.00	1.00	1.00	55931.00	1.00	702356.00	1.00	1548938.00	18368.00	1.00
C14 H4 O4 S2	40516.00	1.00	37867.00	26611.00	37129.00	35846.00	37981.00	31854.00	34730.00	26929.00	34063.00	30869.00	51268.00	32441.00	46093.00	40149.00	32621.00	30796.00	35033.00	35189.00	21220.00	30658.00	17491.00	29192.00	33848.00
Decarbamoylsaxitoxin	1.00	1.00	1.00	1.00	1.00	23416.00	27770.00	25307.00	54719.00	28923.00	1.00	34170.00	1.00	20932.00	31117.00	1.00	58481.00	1.00	1.00	1.00	26413.00	1.00	41415.00	60716.00	1.00
C4 H2 O3 S2	39602.00	1.00	1.00	1.00	34290.00	69887.00	51969.00	55603.00	51598.00	1.00	37366.00	50409.00	57507.00	44329.00	59863.00	58172.00	59225.00	41368.00	68300.00	62297.00	50077.00	55869.00	50739.00	55985.00	54936.00
?-Hexalactone Esi- 1.3269998	287508.00	4477282.00	258575.00	907577.00	425674.00	474130.00	708974.00	403656.00	794071.00	575966.00	27548.00	607750.00	300679.00	582366.00	372192.00	353929.00	607903.00	535044.00	305990.00	427226.00	371347.00	548607.00	669852.00	1086741.00	465214.00
N-Formimino-L-aspartate	26219.00	85356.00	29921.00	152322.00	41399.00	28670.00	53187.00	35158.00	40090.00	48378.00	98751.00	52010.00	1.00	64493.00	24437.00	30971.00	52694.00	49664.00	14074.00	33393.00	35705.00	48649.00	119049.00	77646.00	43425.00
C22 H6 N2	62429.00	76371.00	69965.00	84449.00	71600.00	68126.00	60432.00	55870.00	73662.00	67504.00	93445.00	79181.00	72985.00	71197.00	60238.00	81379.00	77079.00	65783.00	75332.00	58891.00	73862.00	86562.00	66776.00	91798.00	63066.00
C14 H8 O7 Esi- 1.9259999	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	1.00	1.00
C9 H19 N4 O10	27759.00	59630.00	38445.00	165566.00	40485.00	34923.00	26354.00	44438.00	31021.00	41001.00	22983.00	46418.00	1.00	40008.00	1.00	22541.00	1.00	19079.00	1.00	1.00	40722.00	1.00	54742.00	16099.00	1.00
C29 H31 N4 O4	37936.00	11315.00	29448.00	26490.00	22234.00	18920.00	29474.00	28819.00	23787.00	26625.00	19721.00	21307.00	20827.00	24694.00	16835.00	17414.00	28162.00	18565.00	18095.00	24125.00	23889.00	26278.00	15594.00	17745.00	26159.00
C12 H N O9	1.00	21198.00	17174.00	20795.00	1.00	20114.00	1.00	19230.00	19765.00	19414.00	19068.00	17429.00	15943.00	17196.00	36970.00	15992.00	47231.00	15173.00	21152.00	16154.00	24285.00	15733.00	22568.00	14812.00	19394.00
Pentachlorophenol	1.00	10517.00	1.00	18664.00	10872.00	11377.00	1.00	25118.00	10358.00	21607.00	1.00	14888.00	10342.00	1.00	12963.00	32335.00	21204.00	41384.00	1.00	16915.00	20634.00	18965.00	1.00	10347.00	1.00
C19 H32 N5 O4	1.00	38253.00	1.00	32037.00	28872.00	20288.00	18452.00	23822.00	37509.00	15373.00	22633.00	13365.00	1.00	14430.00	10920.00	13379.00	26564.00	10551.00	1.00	22475.00	1.00	40156.00	22613.00	21638.00	22286.00
C9 H19 N O11	1.00	57517.00	1.00	20165.00	1.00	1.00	1.00	13227.00	17061.00	40607.00	1.00	30358.00	1.00	46352.00	1.00	14884.00	28478.00	21756.00	1.00	17702.00	1.00	30887.00	25018.00	52728.00	30720.00
Leu-Ala-OH	12984.00	41368.00	10856.00	103801.00	11072.00	13642.00	26138.00	13196.00	23711.00	1.00	20491.00	1.00	1.00	1.00	12022.00	1.00	15318.00	10759.00	1.00	1.00	1.00	18728.00	28171.00	22279.00	1.00
C7 H9 N O11	15090.00	1.00	14048.00	1.00	14173.00	42075.00	12263.00	1.00	1.00	20339.00	17271.00	14725.00	14195.00	14941.00	14793.00	12981.00	15744.00	1.00	1.00	14578.00	14651.00	14602.00	1.00	14629.00	11765.00
Hydroquinone Esi- 0.8290003	70192.00	46309.00	68579.00	76492.00	26703.00	20661.00	95671.00	25138.00	101180.00	31546.00	139595.00	27229.00	65464.00	29443.00	18281.00	20656.00	25351.00	34883.00	31711.00	20792.00	27755.00	26791.00	45887.00	47565.00	22103.00
C32 H28 N4 O	1.00	35662.00	1.00	32258.00	23480.00	1.00	26302.00	16558.00	24279.00	28030.00	12308.00	36460.00	1.00	38512.00	1.00	23773.00	23703.00	32637.00	1.00	22318.00	1.00	35603.00	25110.00	54276.00	31815.00
Oblongolide	37840.00	177259.00	49439.00	257860.00	78826.00	44215.00	64118.00	69495.00	63590.00	76486.00	50808.00	102320.00	57892.00	97556.00	58107.00	72127.00	72917.00	92251.00	48697.00	62987.00	93078.00	115868.00	222798.00	144553.00	67567.00
Caryoptin	12845.00	228381.00	14490.00	65874.00	19802.00	21724.00	11375.00	29710.00	21100.00	40363.00	11942.00	30358.00	16618.00	28282.00	1.00	18762.00	25120.00	28156.00	1.00	25695.00	12139.00	32549.00	44893.00	43769.00	23434.00
Istamycin B0	1.00	13914.00	1.00	40678.00	10738.00	1.00	1.00	11855.00	1.00	27351.00	1.00	12199.00	1.00	15692.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11858.00	12833.00	17754.00	1.00
Phenylgalactoside Esi- 1.653	19489.00	51855.00	30237.00	41667.00	37997.00	1.00	27970.00	27051.00	41844.00	40048.00	26058.00	51198.00	1.00	51963.00	24094.00	24539.00	39917.00	37616.00	18867.00	34900.00	24919.00	46368.00	64469.00	93151.00	39766.00
C26 H39 N11 O4 S Esi- 1.6300001	71214.00	189769.00	83520.00	170618.00	169006.00	69283.00	104182.00	109420.00	139556.00	123212.00	125242.00	52066.00	53769.00	52928.00	67439.00	68726.00	102575.00	42980.00	39337.00	1.00	29802.00	133805.00	70812.00	129845.00	34135.00
8-iso-15-keto-PGE2 Esi- 1.2229997	22072.00	42120.00	21635.00	69041.00	41749.00	1.00	34170.00	26656.00	63694.00	32421.00	39660.00	33650.00	22651.00	46098.00	20926.00	22281.00	29001.00	26634.00	1.00	1.00	22158.00	38016.00	43943.00	70570.00	24450.00
C5 H6 O2 S	1.00	72000.00	1.00	51279.00	15130.00	11385.00	1.00	16539.00	1.00	20323.00	17177.00	19307.00	1.00	11118.00	1.00	1.00	12235.00	1.00	1.00	1.00	1.00	1.00	33543.00	1.00	1.00
3a,7b,12a-Trihydroxyoxocholanyl-Glycine	1.00	1.00	1.00	36931.00	1.00	1.00	1.00	1.00	23372.00	19146.00	1.00	26938.00	1.00	31179.00	1.00	1.00	16360.00	15240.00	1.00	18036.00	1.00	25311.00	26474.00	49041.00	15818.00
gamma-CEHC Glc	1.00	48842.00	1.00	55091.00	22517.00	1.00	19099.00	1.00	25097.00	20199.00	30653.00	26904.00	1.00	19779.00	1.00	1.00	22191.00	1.00	1.00	28789.00	1.00	31516.00	36970.00	41827.00	1.00
Mebeverine metabolite (Veratric acid glucuronide)	1.00	108149.00	1.00	34488.00	1.00	1.00	1.00	1.00	1.00	17691.00	1.00	15941.00	1.00	25581.00	1.00	13148.00	1.00	17805.00	1.00	12846.00	1.00	19742.00	13051.00	36771.00	16183.00
9-O-Acetylneuraminic acid	18126.00	250517.00	23569.00	74659.00	45598.00	1.00	30332.00	1.00	45669.00	25045.00	34610.00	24268.00	1.00	30431.00	1.00	1.00	20101.00	1.00	1.00	1.00	1.00	17701.00	40665.00	39821.00	1.00
2,6-Diamino-4-nitrotoluene	1.00	46498.00	1.00	33265.00	26581.00	1.00	15332.00	13925.00	19290.00	18215.00	1.00	20398.00	1.00	24896.00	1.00	13541.00	23192.00	13646.00	1.00	17928.00	14036.00	19560.00	29405.00	40659.00	19008.00
C11 H18 N8 O5	1.00	1.00	1.00	39040.00	17956.00	12534.00	13223.00	18087.00	15482.00	27407.00	1.00	21285.00	1.00	21152.00	1.00	12980.00	15738.00	16430.00	1.00	14393.00	11118.00	19924.00	20552.00	29182.00	12168.00
Panfuran S	1.00	1.00	1.00	40372.00	14639.00	1.00	13722.00	13566.00	17949.00	15602.00	21042.00	17878.00	1.00	20314.00	1.00	1.00	10609.00	11216.00	1.00	12807.00	1.00	16088.00	24559.00	29590.00	11678.00
3-methyl-tridecanedioic acid	61109.00	118938.00	75812.00	118606.00	81913.00	51162.00	16216.00	74595.00	64747.00	42117.00	46374.00	1.00	69712.00	1.00	61354.00	125484.00	74305.00	60144.00	57179.00	207387.00	40236.00	1.00	1.00	1.00	1.00
Oritin-4beta-ol Esi- 0.89999974	23690.00	221255.00	22937.00	139253.00	84539.00	1.00	51967.00	40383.00	82428.00	27792.00	40268.00	51004.00	1.00	74353.00	1.00	20268.00	44999.00	25106.00	1.00	21745.00	1.00	35531.00	113233.00	171319.00	42199.00
4-hydroxy enanthoic acid Esi- 1.3860003	56455.00	82399.00	48937.00	224367.00	47897.00	88921.00	51143.00	76642.00	38161.00	37278.00	30110.00	71862.00	52970.00	83365.00	49178.00	72162.00	18003.00	106082.00	1.00	74129.00	55436.00	96579.00	49196.00	161102.00	77956.00
Ripazepam Esi- 1.373	53885.00	249249.00	54224.00	251031.00	127217.00	43019.00	90018.00	67241.00	134709.00	95027.00	111002.00	107613.00	36489.00	119904.00	56042.00	54834.00	114023.00	90358.00	38928.00	76702.00	66247.00	101887.00	197019.00	186731.00	69520.00
Dihydrorobinetin Esi- 0.90299994	28689.00	37116.00	35985.00	220825.00	76537.00	35777.00	49053.00	57971.00	18652.00	58629.00	56923.00	58505.00	20694.00	80996.00	23677.00	26126.00	18605.00	39845.00	13113.00	43317.00	63955.00	62947.00	65568.00	31582.00	52769.00
Tuberonic acid glucoside Esi- 4.416	1.00	92570.00	1.00	96862.00	1.00	50931.00	30165.00	85551.00	54581.00	22696.00	1.00	172939.00	23467.00	171487.00	22977.00	60030.00	20669.00	86842.00	22659.00	93178.00	27025.00	115471.00	85768.00	74397.00	90237.00
C11 H8 N5 O5	1.00	25241.00	1.00	39798.00	19916.00	14147.00	15138.00	22760.00	27245.00	22243.00	23355.00	28855.00	1.00	34440.00	14595.00	30957.00	15745.00	33339.00	1.00	22845.00	24001.00	35818.00	38258.00	1.00	30318.00
Cannabidiolic acid	54620.00	37290.00	33700.00	37935.00	56332.00	1.00	15338.00	1.00	53358.00	40989.00	73148.00	39150.00	1.00	31249.00	44355.00	47777.00	29728.00	58213.00	65693.00	53583.00	39889.00	56946.00	32412.00	21612.00	29211.00
Sulfadimidine Esi- 2.0859995	39548.00	202450.00	68479.00	57272.00	66281.00	60829.00	51324.00	99362.00	83842.00	139621.00	42319.00	99406.00	58129.00	65830.00	44865.00	72983.00	103883.00	106213.00	31044.00	71103.00	34343.00	109033.00	84980.00	129314.00	93249.00
C9 H5 O8 Esi- 2.049	46512.00	349321.00	40868.00	275655.00	72090.00	73059.00	82251.00	103925.00	1.00	133004.00	50837.00	115316.00	29459.00	117057.00	50918.00	84937.00	95118.00	134748.00	24972.00	28489.00	70166.00	108528.00	1.00	170440.00	95745.00
C5 H6 N5 O4	1.00	35094.00	15920.00	23051.00	31163.00	15216.00	22476.00	18607.00	25729.00	21512.00	26580.00	21050.00	1.00	20456.00	1.00	1.00	16863.00	17262.00	1.00	14887.00	21503.00	17727.00	42066.00	20848.00	1.00
C39 H51 N4 O4	45427.00	1.00	44481.00	1.00	37000.00	21705.00	37263.00	22447.00	32526.00	20653.00	32226.00	27210.00	45836.00	26242.00	39598.00	30658.00	28851.00	26617.00	23879.00	24700.00	22338.00	25295.00	1.00	19600.00	27540.00
C31 H31 N6 O2	42905.00	214453.00	33297.00	111269.00	55489.00	1.00	51286.00	1.00	59216.00	38442.00	58892.00	37012.00	35746.00	46333.00	26159.00	1.00	34938.00	27667.00	1.00	1.00	1.00	31311.00	71060.00	60985.00	28751.00
C24 H N2 O8	1.00	18532.00	1.00	1.00	1.00	1.00	19990.00	1.00	19972.00	1.00	16235.00	18123.00	1.00	41440.00	1.00	1.00	1.00	1.00	18801.00	1.00	15872.00	19414.00	25184.00	48563.00	17470.00
C7 H10 N3 O5	29414.00	1.00	1.00	1.00	54432.00	1.00	56818.00	28983.00	72922.00	30496.00	34066.00	35175.00	23982.00	31823.00	18010.00	21483.00	27033.00	35005.00	1.00	27838.00	1.00	32375.00	1.00	18852.00	31009.00
N-Methyl-2-pyrrolidinone	48674.00	54342.00	38783.00	60542.00	51448.00	23654.00	24621.00	36438.00	47395.00	41450.00	53348.00	37870.00	37837.00	40692.00	34568.00	24448.00	44299.00	29950.00	89555.00	24194.00	29166.00	30044.00	44161.00	49002.00	24216.00
C15 H3 N4 O7	1.00	38750.00	1.00	17276.00	1.00	1.00	1.00	1.00	1.00	10054.00	15621.00	1.00	1.00	13070.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	13702.00	1.00
Sulfoacetaldehyde Esi- 1.0909997	32977.00	396726.00	60706.00	442560.00	125997.00	44139.00	65716.00	71450.00	78543.00	130654.00	41366.00	75154.00	36314.00	140894.00	36495.00	61740.00	69307.00	58502.00	20380.00	41457.00	53660.00	57648.00	48859.00	140083.00	89621.00
C5 H7 N2 O9 Esi- 3.1829994	27093.00	33164.00	76132.00	36052.00	24356.00	76126.00	25902.00	84849.00	25448.00	87835.00	24333.00	85363.00	26503.00	77732.00	29749.00	82387.00	82407.00	94634.00	66413.00	76892.00	85675.00	82961.00	29347.00	34079.00	81455.00
Felbamate Esi- 1.4119998	13735.00	42842.00	18470.00	38180.00	34486.00	1.00	29585.00	16776.00	38130.00	25478.00	19518.00	24971.00	22579.00	24075.00	25640.00	1.00	31717.00	17505.00	13219.00	15112.00	19601.00	23185.00	51073.00	40849.00	17863.00
C13 H6 N O3	181939.00	151382.00	193102.00	149171.00	171387.00	175614.00	168003.00	144728.00	198553.00	159545.00	237242.00	189517.00	186724.00	164060.00	172324.00	205925.00	220036.00	158031.00	212377.00	154079.00	174790.00	206601.00	153248.00	148325.00	167398.00
2-Fluoro-cis,cis-muconate	59410.00	1.00	103938.00	1.00	45412.00	262044.00	81941.00	135897.00	66572.00	21114.00	42156.00	52651.00	84210.00	38712.00	121086.00	255668.00	70461.00	78546.00	300477.00	48607.00	40741.00	73299.00	59572.00	24269.00	144766.00
C9 H5 O10 S2	1.00	18786.00	1.00	20628.00	10177.00	18017.00	1.00	29314.00	1.00	15991.00	1.00	19896.00	14295.00	22542.00	20462.00	21221.00	39877.00	17408.00	26578.00	39568.00	24757.00	39434.00	42277.00	28209.00	38505.00
Val Arg His	1.00	39249.00	1.00	43865.00	17939.00	18363.00	44962.00	18850.00	62611.00	35702.00	30153.00	29044.00	1.00	35621.00	17671.00	1.00	34111.00	29228.00	1.00	18046.00	1.00	23405.00	26518.00	59196.00	1.00
C11 H22 O4	1.00	36536.00	1.00	46366.00	13192.00	1.00	1.00	1.00	11367.00	1.00	14623.00	15757.00	1.00	18969.00	1.00	1.00	1.00	13527.00	1.00	1.00	1.00	19684.00	31299.00	38347.00	15590.00
C36 H O	80366.00	75705.00	94654.00	143692.00	136313.00	96851.00	127648.00	121448.00	141142.00	135393.00	10189.00	161449.00	108566.00	170138.00	104478.00	122524.00	116539.00	143325.00	95100.00	134931.00	120616.00	164285.00	29552.00	41734.00	154241.00
C15 H12 N6	1.00	135413.00	1.00	95608.00	25858.00	1.00	1.00	17508.00	1.00	36873.00	1.00	37630.00	1.00	38154.00	1.00	1.00	31304.00	30278.00	1.00	1.00	31335.00	14672.00	111787.00	51929.00	1.00
Isowillardiine	1.00	51015.00	1.00	14022.00	1.00	1.00	1.00	1.00	1.00	10023.00	14673.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	15379.00	1.00
2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoic acid Esi- 1.2970005 :36	52388.00	298774.00	43890.00	357179.00	80008.00	70930.00	65472.00	73952.00	94627.00	55880.00	87951.00	72900.00	64546.00	71128.00	64516.00	63846.00	54816.00	97940.00	36310.00	88394.00	79217.00	84778.00	269349.00	75177.00	83249.00
C27 H7 N3 O5	35346.00	12830.00	27550.00	24127.00	43806.00	1.00	30922.00	1.00	24677.00	1.00	21832.00	1.00	27846.00	1.00	21418.00	1.00	13965.00	12972.00	1.00	1.00	12387.00	1.00	12991.00	1.00	1.00
C7 H3 N3 O7	26105.00	1.00	17075.00	27568.00	27293.00	26963.00	18544.00	30130.00	13921.00	27291.00	1.00	24073.00	23617.00	20069.00	12361.00	23273.00	18953.00	31740.00	1.00	26850.00	15954.00	27772.00	1.00	26714.00	22266.00
C8 H11 N2 O10	1.00	1.00	1.00	19623.00	13699.00	1.00	14609.00	1.00	22845.00	1.00	18024.00	1.00	1.00	1.00	1.00	1.00	10216.00	1.00	1.00	1.00	12528.00	1.00	39494.00	1.00	1.00
C17 H8 N3 O12 S	1.00	35139.00	11336.00	13045.00	10466.00	1.00	1.00	11141.00	1.00	12156.00	1.00	11255.00	1.00	13213.00	1.00	1.00	17882.00	1.00	1.00	1.00	10233.00	15309.00	18846.00	22483.00	1.00
C6 H8 N O6	20603.00	41509.00	20505.00	95878.00	31690.00	37365.00	21116.00	36563.00	16886.00	19036.00	23868.00	24183.00	21482.00	22966.00	28388.00	17439.00	36653.00	10239.00	12512.00	1.00	23685.00	1.00	31825.00	8493.00	1.00
C18 H N O7 S	1.00	29317.00	1.00	37870.00	1.00	37422.00	10183.00	41017.00	11323.00	38176.00	24010.00	38195.00	28431.00	33738.00	27892.00	27948.00	28845.00	29008.00	22226.00	27801.00	23304.00	34163.00	22404.00	30742.00	33272.00
3-Oxochola-1,4,6-trien-24-oic Acid	34379.00	24953.00	29284.00	32412.00	42326.00	1.00	35770.00	1.00	32414.00	1.00	34652.00	16759.00	28560.00	17249.00	24375.00	12559.00	18332.00	1.00	1.00	1.00	17577.00	1.00	29090.00	20676.00	1.00
Tyr Trp Pro	17684.00	87146.00	17331.00	42629.00	36024.00	60066.00	24620.00	27289.00	14382.00	18728.00	18374.00	53735.00	16114.00	1.00	21002.00	43977.00	41104.00	42962.00	1.00	29729.00	13541.00	41525.00	19105.00	59684.00	56297.00
2-aminomuconic acid semialdehyde Esi- 1.3040005	22835.00	84681.00	25803.00	56015.00	52432.00	23469.00	28164.00	34316.00	32551.00	47804.00	21842.00	44581.00	28709.00	46181.00	30127.00	27241.00	42929.00	37334.00	9903.00	33270.00	32918.00	40849.00	65015.00	67588.00	31735.00
C7 H5 N2 O2	20753.00	51090.00	21703.00	56634.00	29360.00	23210.00	25494.00	30852.00	29813.00	30507.00	29165.00	31099.00	19527.00	28948.00	20068.00	20727.00	25109.00	28453.00	15408.00	25211.00	21682.00	32836.00	38715.00	41949.00	23035.00
13,14-dihydro-PGE1	1.00	1.00	1.00	25913.00	1.00	1.00	1.00	16378.00	1.00	15951.00	1.00	19754.00	1.00	27954.00	1.00	26932.00	1.00	33753.00	1.00	26463.00	13644.00	37025.00	12002.00	58237.00	34362.00
C14 H5 N O10	1.00	14214.00	1.00	11437.00	10628.00	12001.00	10714.00	20283.00	20623.00	29751.00	20214.00	32634.00	1.00	38652.00	12584.00	28129.00	9069.00	33278.00	1.00	32067.00	8872.00	37325.00	1.00	37829.00	33745.00
C6 H10 O7 S3 Esi- 1.1709996	1.00	60353.00	1.00	253266.00	15685.00	29253.00	21028.00	36524.00	26745.00	63887.00	1.00	49949.00	1.00	43464.00	1.00	30206.00	40403.00	59726.00	1.00	29241.00	68210.00	47295.00	52836.00	81112.00	25088.00
C15 H2 N O3	214657.00	624398.00	159867.00	521501.00	212324.00	179518.00	76842.00	312619.00	32572.00	396311.00	45099.00	470651.00	217779.00	1508851.00	162539.00	192280.00	164738.00	285667.00	112504.00	277802.00	198408.00	401430.00	4164058.00	631331.00	227540.00
Gln Asn Gln	1.00	75846.00	9751.00	46522.00	14553.00	1.00	16709.00	1.00	29473.00	15472.00	18217.00	20244.00	1.00	26002.00	1.00	10233.00	24810.00	15325.00	1.00	11915.00	1.00	20744.00	31701.00	44680.00	14349.00
Eplerenone Esi- 0.9820002	155308.00	460448.00	193393.00	930785.00	376518.00	224202.00	208969.00	283994.00	161811.00	300446.00	164148.00	243961.00	144923.00	221760.00	179163.00	181218.00	220235.00	274382.00	108637.00	191459.00	109018.00	251395.00	280458.00	314841.00	162661.00
Myristic Acid ethyl ester	50725.00	40018.00	27203.00	46625.00	40188.00	27199.00	44122.00	37388.00	52937.00	40607.00	35266.00	29985.00	29240.00	38879.00	35202.00	38572.00	42262.00	42701.00	25192.00	31273.00	40983.00	23904.00	34815.00	33039.00	24620.00
p-Nitroglutethimide Esi- 5.3110003	34373.00	31726.00	28869.00	66283.00	88843.00	23904.00	81703.00	28413.00	99792.00	68948.00	32596.00	78112.00	11550.00	78876.00	38681.00	21667.00	82680.00	49891.00	29199.00	51894.00	45768.00	60403.00	107205.00	145818.00	46453.00
Pro Glu	1.00	37706.00	1.00	13511.00	28884.00	1.00	14605.00	1.00	20686.00	11641.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9263.00	1.00	37912.00	13073.00	1.00
C27 H11 N4 O14	1.00	32938.00	1.00	19301.00	9223.00	1.00	1.00	1.00	1.00	1.00	1.00	9194.00	1.00	13024.00	1.00	9290.00	18350.00	1.00	10927.00	1.00	16975.00	1.00	31595.00	16959.00	1.00
TWS119	1.00	76503.00	23085.00	33800.00	68980.00	1.00	25409.00	1.00	52789.00	1.00	44759.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	39609.00	1.00	1.00
Cibarian	25194.00	1.00	25276.00	1.00	30266.00	31183.00	1.00	34748.00	1.00	36884.00	27826.00	38234.00	26305.00	18792.00	1.00	32376.00	31297.00	35658.00	30139.00	32511.00	30424.00	35632.00	37429.00	1.00	34412.00
2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- glucuronide	39264.00	1.00	45035.00	40947.00	46328.00	48685.00	16756.00	55845.00	21152.00	56208.00	47645.00	52608.00	39113.00	27956.00	39056.00	46859.00	48538.00	54700.00	38296.00	49193.00	49200.00	51179.00	54793.00	53487.00	51503.00
AG-494	18690.00	1.00	24990.00	1.00	44207.00	1.00	46817.00	33193.00	38554.00	37080.00	32054.00	38533.00	41708.00	20506.00	33951.00	1.00	29892.00	30332.00	24863.00	1.00	32396.00	38018.00	51570.00	1.00	1.00
Cardiogenol C Esi- 3.1380002 :37	27458.00	218900.00	67155.00	145670.00	113002.00	61844.00	103366.00	105303.00	129785.00	110920.00	88551.00	134327.00	38325.00	117017.00	75267.00	1.00	159990.00	85497.00	41125.00	94921.00	66159.00	108620.00	153610.00	216102.00	111061.00
C20 H36 N5 O18	1.00	30809.00	1.00	39467.00	22418.00	1.00	11155.00	11542.00	11925.00	15164.00	11542.00	12937.00	1.00	12827.00	1.00	1.00	9852.00	12881.00	1.00	1.00	1.00	11566.00	15463.00	20516.00	1.00
2E,4E-Hexadienyl acetate Esi- 1.5830001	15425.00	60065.00	246568.00	128721.00	26329.00	475561.00	36551.00	382756.00	28380.00	568092.00	29740.00	288927.00	796649.00	231282.00	28218.00	287905.00	28115.00	576219.00	117666.00	269262.00	29592.00	238274.00	67351.00	367498.00	193484.00
C15 H13 N O S2	13016.00	66077.00	49669.00	78207.00	182324.00	16040.00	217011.00	20973.00	193824.00	27065.00	61887.00	26663.00	1.00	1.00	24327.00	1.00	98630.00	1.00	42352.00	1.00	103622.00	1.00	130529.00	23412.00	1.00
Ethyl Oxalacetate Esi- 1.3790003	25113.00	74568.00	26407.00	75289.00	48169.00	15545.00	42459.00	24143.00	65505.00	40672.00	53599.00	44042.00	30733.00	43781.00	31957.00	16654.00	42544.00	26216.00	30573.00	26293.00	46038.00	25079.00	77492.00	72238.00	26864.00
C3 H2 N2 O2 Esi- 1.4350002	30677.00	1.00	22331.00	45215.00	34343.00	37580.00	37456.00	43553.00	27232.00	41506.00	26202.00	39590.00	19493.00	45271.00	29251.00	38666.00	42246.00	48064.00	14957.00	32032.00	34704.00	43088.00	15527.00	39401.00	38271.00
Rosolic Acid Esi- 2.411	86461.00	162853.00	177900.00	28081.00	181273.00	26081.00	71789.00	53308.00	108396.00	15893.00	1.00	13889.00	42762.00	21304.00	30687.00	33414.00	54024.00	15091.00	1.00	42454.00	15279.00	17379.00	25554.00	31119.00	13866.00
C36 H34 N3 O3	13320.00	20919.00	20543.00	18239.00	45306.00	1.00	30840.00	18488.00	38773.00	1.00	34146.00	17352.00	1.00	25564.00	15079.00	1.00	26065.00	1.00	1.00	1.00	15087.00	20464.00	20460.00	23825.00	18412.00
C7 H N2 O4	1.00	20227.00	19798.00	1.00	39978.00	1.00	15327.00	1.00	14762.00	9332.00	1.00	1.00	12782.00	1.00	15137.00	1.00	12262.00	1.00	1.00	1.00	1.00	9994.00	13021.00	17980.00	1.00
C9 H4 O7 S2	1.00	33374.00	1.00	30277.00	1.00	10826.00	1.00	15876.00	1.00	16644.00	1.00	17098.00	1.00	17499.00	10102.00	1.00	14450.00	11925.00	1.00	1.00	11832.00	13375.00	20183.00	18193.00	12933.00
C7 H4 N4 O3 S Esi- 0.96199995 :38	200862.00	4963491.00	286038.00	715931.00	1032849.00	423305.00	790427.00	1165915.00	827443.00	1776656.00	256346.00	1209759.00	517880.00	1094845.00	795336.00	784298.00	1424652.00	921846.00	414414.00	1110509.00	809210.00	1757403.00	1913864.00	2953472.00	838982.00
C9 H8 N7 Esi- 2.4459994	34442.00	1.00	31950.00	34196.00	66051.00	33402.00	24399.00	84482.00	44536.00	66485.00	1.00	30203.00	33480.00	85579.00	43366.00	25875.00	62660.00	37857.00	1.00	48089.00	27826.00	31234.00	33248.00	29974.00	53849.00
C13 H10 N2 O12	1.00	81325.00	1.00	44868.00	30165.00	1.00	23925.00	24683.00	22029.00	25161.00	35541.00	29684.00	1.00	34200.00	1.00	1.00	22689.00	22610.00	1.00	14931.00	1.00	19997.00	37931.00	36882.00	17039.00
C27 H15 N10 O10	15280.00	1.00	14201.00	1.00	12396.00	31458.00	13689.00	31483.00	10631.00	28585.00	11183.00	27036.00	14861.00	11512.00	15765.00	30034.00	16678.00	30588.00	31219.00	28813.00	29787.00	25074.00	1.00	1.00	29290.00
C3 H N2 O4 S3	32047.00	1.00	61971.00	1.00	24420.00	41365.00	1.00	74186.00	1.00	63216.00	23227.00	42496.00	45766.00	26671.00	49807.00	34300.00	49397.00	41490.00	43427.00	64072.00	45342.00	37136.00	1.00	34672.00	46797.00
C14 H20 O4 Esi- 1.2380002	50354.00	75865.00	40060.00	244750.00	14846.00	13653.00	119577.00	15288.00	82921.00	19095.00	46953.00	13659.00	52458.00	53721.00	52114.00	14312.00	13021.00	17517.00	19251.00	11599.00	59651.00	15245.00	55823.00	60506.00	39107.00
C11 H2 N4 O13	1.00	28895.00	1.00	38779.00	19425.00	1.00	13202.00	1.00	18026.00	17267.00	21551.00	14150.00	1.00	18364.00	1.00	1.00	10267.00	11103.00	1.00	1.00	1.00	1.00	22457.00	24609.00	1.00
N-?-Acetyldiaminobutyrate Esi- 2.6329997	1.00	32062.00	1.00	40604.00	19857.00	1.00	1.00	23401.00	1.00	14806.00	1.00	15440.00	1.00	1.00	1.00	11273.00	32485.00	1.00	1.00	1.00	24818.00	1.00	15941.00	16393.00	1.00
C7 H8 N3 O10	12135.00	41603.00	11998.00	20349.00	20891.00	14413.00	14899.00	19065.00	21620.00	19073.00	14324.00	19998.00	11614.00	20794.00	14359.00	14280.00	18180.00	18807.00	16592.00	18536.00	19097.00	19786.00	32186.00	26850.00	19795.00
C8 H4 N2 O10 S	1.00	44084.00	1.00	35191.00	15917.00	19976.00	12414.00	26674.00	1.00	38261.00	1.00	25263.00	10971.00	18065.00	13796.00	23195.00	18951.00	31791.00	1.00	20316.00	16707.00	22016.00	20015.00	23160.00	20633.00
C10 H6 N6 O2	54906.00	1.00	53602.00	41799.00	35360.00	44923.00	51659.00	42888.00	50075.00	37782.00	50973.00	43834.00	53128.00	44237.00	48797.00	41776.00	41152.00	38507.00	42952.00	37790.00	42965.00	42276.00	1.00	40867.00	40179.00
C7 H12 O7	1.00	278460.00	1.00	182750.00	20502.00	1.00	100094.00	1.00	73461.00	41261.00	91604.00	86189.00	1.00	80002.00	18498.00	1.00	1.00	1.00	27626.00	42239.00	35729.00	80216.00	192925.00	157837.00	50627.00
C23 H8 N O2 S	22304.00	15251.00	21891.00	1.00	15599.00	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
3-Methyl-quinolin-2-ol	14153.00	38088.00	12020.00	23073.00	26514.00	1.00	18400.00	1.00	22888.00	9450.00	22101.00	9521.00	9646.00	1.00	9143.00	1.00	13805.00	1.00	1.00	1.00	1.00	1.00	17330.00	11404.00	1.00
C44 H18 N O2 S	1.00	23288.00	1.00	40992.00	11327.00	1.00	1.00	1.00	11642.00	13259.00	13364.00	14062.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	18521.00	1.00	1.00
Levonorgestrel acetate	25977.00	28602.00	27133.00	27860.00	38684.00	1.00	28221.00	1.00	25359.00	1.00	27559.00	1.00	21720.00	12952.00	21137.00	1.00	16579.00	1.00	1.00	1.00	1.00	1.00	21906.00	16838.00	1.00
Isopropenylacetic acid Esi- 2.264	67876.00	1.00	77886.00	125762.00	135629.00	27749.00	85200.00	35312.00	107765.00	36257.00	93135.00	35762.00	58439.00	39668.00	59224.00	18624.00	74684.00	31515.00	1.00	28506.00	1.00	34116.00	1.00	65866.00	23338.00
C20 H7 N3	21233.00	209771.00	40733.00	139788.00	77291.00	13241.00	25568.00	24275.00	44107.00	19912.00	34516.00	21986.00	16640.00	29773.00	17799.00	1.00	25826.00	16852.00	22105.00	1.00	1.00	25892.00	82609.00	63430.00	16263.00
Lauryl hydrogen sulfate Esi- 2.0449991	18575.00	39252.00	28139.00	29459.00	21122.00	24657.00	18284.00	30228.00	25071.00	30146.00	21413.00	29777.00	22650.00	18625.00	20444.00	1.00	25074.00	23423.00	20728.00	1.00	1.00	1.00	31596.00	30813.00	22320.00
Cinoxacin	16478.00	1.00	19546.00	26729.00	23931.00	1.00	23964.00	1.00	31941.00	1.00	33374.00	1.00	22786.00	36258.00	17038.00	1.00	17300.00	1.00	14827.00	1.00	17547.00	1.00	1.00	1.00	1.00
C28 H15 N O	12563.00	20444.00	10987.00	33755.00	14290.00	1.00	10568.00	9710.00	13439.00	12667.00	11550.00	12632.00	1.00	14240.00	10787.00	1.00	13003.00	11295.00	1.00	1.00	10357.00	12715.00	22350.00	14341.00	10394.00
Dihydrocalythropsin Esi- 1.234	152200.00	292905.00	118140.00	224694.00	346675.00	22238.00	126683.00	46885.00	129249.00	64529.00	61195.00	82149.00	19325.00	99109.00	35670.00	38598.00	58007.00	62261.00	12317.00	38835.00	47327.00	81359.00	123293.00	172109.00	55813.00
C14 H12 N10 O5	1.00	43073.00	1.00	1.00	13820.00	1.00	1.00	1.00	10270.00	10219.00	1.00	1.00	1.00	9612.00	1.00	1.00	1.00	1.00	1.00	1.00	11399.00	1.00	24367.00	14000.00	1.00
Asn Tyr Asp	31049.00	216747.00	28145.00	1.00	1.00	24971.00	26635.00	23308.00	29148.00	1.00	28104.00	1.00	19145.00	41726.00	29555.00	25775.00	16835.00	1.00	26372.00	1.00	11825.00	1.00	13871.00	1.00	27746.00
Alphitonin	13697.00	34611.00	12973.00	36102.00	30486.00	1.00	20357.00	1.00	23099.00	12981.00	19650.00	1.00	1.00	1.00	1.00	1.00	15292.00	1.00	1.00	1.00	1.00	1.00	26212.00	14575.00	1.00
C31 H33 N9	20654.00	1.00	31015.00	1.00	46293.00	39469.00	28555.00	1.00	31798.00	1.00	26807.00	1.00	1.00	28039.00	21338.00	13265.00	16107.00	1.00	1.00	18035.00	22620.00	1.00	1.00	1.00	1.00
C13 H26 N3 O5 S	1.00	46413.00	1.00	34273.00	1.00	1.00	1.00	23876.00	1.00	17645.00	1.00	11700.00	1.00	13016.00	1.00	1.00	1.00	1.00	1.00	1.00	16401.00	16867.00	36219.00	15947.00	14454.00
C4 H6 N4 O6	13207.00	23826.00	16663.00	37930.00	23935.00	13735.00	14369.00	22165.00	22584.00	21683.00	16001.00	25714.00	1.00	21878.00	14165.00	1.00	27072.00	18192.00	1.00	1.00	16093.00	19509.00	32044.00	36426.00	1.00
Val Pro Esi- 8.248997	28906.00	237051.00	24963.00	185528.00	64851.00	30298.00	40009.00	74851.00	52758.00	69731.00	61318.00	51688.00	23644.00	76836.00	23987.00	31301.00	41927.00	52173.00	1.00	40334.00	28380.00	63016.00	85118.00	112320.00	52888.00
C29 H5 N3 O5	1.00	19657.00	1.00	13617.00	17754.00	1.00	12872.00	1.00	9904.00	10848.00	12106.00	11340.00	1.00	11610.00	1.00	1.00	1.00	1.00	1.00	1.00	10409.00	13471.00	30199.00	13470.00	12271.00
Angustibalin	1.00	30326.00	1.00	1.00	1.00	1.00	1.00	1.00	14175.00	1.00	1.00	1.00	1.00	14995.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	29350.00	41018.00	1.00
C28 H28 N O21 S	1.00	33194.00	1.00	29893.00	1.00	1.00	1.00	10085.00	1.00	13710.00	1.00	11977.00	1.00	15409.00	1.00	1.00	9720.00	10160.00	1.00	1.00	1.00	10869.00	1.00	18757.00	1.00
C15 H13 N O8	22880.00	1.00	21839.00	18408.00	27552.00	17337.00	1.00	31364.00	14107.00	29255.00	26269.00	23418.00	17495.00	19673.00	1.00	16511.00	28354.00	42070.00	1.00	17338.00	14462.00	17700.00	1.00	24147.00	15915.00
N-Acetylsulfadiazine	1.00	61240.00	69862.00	20480.00	76366.00	1.00	1.00	23443.00	1.00	16615.00	1.00	19637.00	1.00	16429.00	19341.00	1.00	20435.00	11815.00	1.00	16073.00	23709.00	28250.00	77509.00	37580.00	21657.00
3-Hydroxybenzaldehyde Esi- 1.2299997	341155.00	2025767.00	381302.00	1971211.00	817689.00	372250.00	585351.00	513754.00	787221.00	1006121.00	747258.00	1238933.00	456130.00	1716613.00	480256.00	966655.00	584739.00	1349447.00	244716.00	996295.00	549831.00	1425417.00	1478676.00	2612877.00	1173543.00
C28 H7 N6 O16	24113.00	1.00	23374.00	1.00	13058.00	28610.00	23076.00	18410.00	20917.00	15276.00	18433.00	11507.00	30762.00	11054.00	25690.00	23630.00	12248.00	20067.00	18617.00	21508.00	12766.00	12864.00	1.00	1.00	18668.00
Arene oxide Esi- 1.1839998 :39	73800.00	158612.00	60463.00	269417.00	127398.00	90331.00	83407.00	103830.00	91064.00	145968.00	74678.00	123841.00	108367.00	104195.00	100251.00	86589.00	126756.00	131436.00	44980.00	94950.00	121805.00	118202.00	140520.00	163603.00	91997.00
C35 H56 N14 O4	71787.00	1.00	61435.00	1.00	52786.00	74320.00	44210.00	67876.00	49195.00	63177.00	41528.00	38563.00	59834.00	1.00	56263.00	62529.00	65267.00	66471.00	61704.00	59186.00	46161.00	60013.00	21263.00	24810.00	60312.00
C28 H11 N3 O17	12141.00	19039.00	12134.00	18542.00	18140.00	21617.00	20460.00	24299.00	25942.00	25950.00	25847.00	24128.00	22179.00	23241.00	21125.00	26189.00	18848.00	30921.00	14493.00	23616.00	18785.00	24599.00	20049.00	20949.00	26385.00
C8 H18 O2 S3 Esi- 1.122	87999.00	238967.00	122767.00	173231.00	149214.00	64321.00	140925.00	62592.00	120870.00	78248.00	40667.00	43469.00	40852.00	66077.00	65118.00	55415.00	44618.00	53710.00	48461.00	30560.00	39490.00	71292.00	118371.00	89226.00	51700.00
C15 H7 N O10	1.00	22103.00	1.00	34937.00	9563.00	10803.00	11853.00	16960.00	1.00	9450.00	1.00	9195.00	1.00	10369.00	1.00	1.00	22048.00	1.00	13715.00	10598.00	17000.00	13139.00	37216.00	10613.00	13971.00
Formyl-5-hydroxykynurenamine	1.00	1.00	1.00	13023.00	1.00	1.00	1.00	17612.00	1.00	29482.00	1.00	26167.00	1.00	36264.00	1.00	18700.00	18489.00	27394.00	1.00	20306.00	1.00	27453.00	1.00	35732.00	27097.00
C12 H6 N	1.00	50259.00	1.00	51821.00	24058.00	1.00	18058.00	1.00	25576.00	17090.00	24215.00	22519.00	1.00	22757.00	1.00	1.00	20477.00	16452.00	1.00	1.00	18592.00	18035.00	42756.00	31864.00	15898.00
C19 H40 O19 S2	12633.00	29302.00	17952.00	39427.00	29024.00	28424.00	20896.00	23507.00	10021.00	19998.00	13249.00	13739.00	17395.00	12134.00	10226.00	11966.00	1.00	12210.00	1.00	1.00	1.00	1.00	27036.00	1.00	1.00
C10 H2 N4 O5 S Esi- 3.2509997	38395.00	160328.00	32974.00	54970.00	46236.00	57696.00	42856.00	62979.00	65207.00	74513.00	63427.00	55695.00	31948.00	59714.00	27912.00	30165.00	34049.00	36541.00	25925.00	40510.00	1.00	39406.00	20779.00	53884.00	1.00
Merbromin	13036.00	26171.00	13148.00	31947.00	16841.00	20707.00	14624.00	25521.00	13798.00	35364.00	11578.00	25489.00	14610.00	18552.00	15783.00	21706.00	18381.00	26706.00	1.00	22345.00	18900.00	22178.00	17461.00	21669.00	19224.00
C14 H22 N2 O8	1.00	10082.00	1.00	34723.00	19604.00	1.00	1.00	12740.00	1.00	17108.00	1.00	1.00	1.00	1.00	1.00	1.00	11984.00	15541.00	1.00	1.00	1.00	1.00	1.00	12012.00	1.00
Glu Arg Glu	1.00	35746.00	1.00	20330.00	1.00	1.00	15513.00	1.00	21223.00	12120.00	10089.00	12006.00	1.00	14374.00	1.00	1.00	16763.00	1.00	1.00	1.00	1.00	1.00	19686.00	24061.00	1.00
C21 H4 N O4 Esi- 0.73299986	61058.00	42877.00	92454.00	40004.00	51651.00	1.00	25792.00	1.00	17476.00	1.00	17996.00	1.00	1.00	1.00	46761.00	1.00	62296.00	1.00	46110.00	1.00	53680.00	1.00	116494.00	1.00	1.00
C6 H8 N4 O6 S	1.00	27705.00	1.00	35148.00	16889.00	1.00	14187.00	1.00	1.00	1.00	1.00	10973.00	1.00	1.00	16685.00	1.00	15518.00	1.00	12133.00	1.00	15937.00	1.00	71272.00	1.00	12025.00
C28 H36 N9	77300.00	1.00	57282.00	21661.00	49074.00	61915.00	44237.00	35880.00	1.00	23299.00	35493.00	36608.00	41304.00	24751.00	97799.00	57937.00	33670.00	37662.00	65244.00	28181.00	82357.00	31643.00	1.00	23528.00	31468.00
Ptilosteroid A	1.00	1.00	1.00	1.00	30135.00	13300.00	31757.00	17264.00	35991.00	19824.00	42930.00	25299.00	1.00	28669.00	13914.00	14713.00	24488.00	21712.00	15487.00	20722.00	23392.00	27100.00	87304.00	24728.00	25359.00
C26 H28 N3 O9 S	14719.00	48669.00	18673.00	49962.00	39027.00	18808.00	26778.00	36539.00	28693.00	36339.00	13872.00	32779.00	23651.00	30374.00	31314.00	29803.00	40384.00	30805.00	19108.00	30646.00	29469.00	36758.00	36183.00	40049.00	28580.00
C30 H28 N19 O6	33495.00	1.00	27964.00	40379.00	33104.00	40070.00	40676.00	40487.00	25391.00	49488.00	31059.00	43999.00	27020.00	41590.00	30721.00	41083.00	39902.00	42640.00	23855.00	37480.00	33473.00	42192.00	23659.00	40204.00	40025.00
Cromolyn	16246.00	1.00	18660.00	19209.00	30970.00	32610.00	31044.00	31689.00	30458.00	28452.00	31422.00	30360.00	29415.00	28270.00	31145.00	30035.00	33269.00	30415.00	21345.00	30801.00	33371.00	30552.00	23670.00	22835.00	31161.00
C9 H6 O5	1.00	1.00	1.00	1.00	12446.00	1.00	1.00	20835.00	17856.00	20767.00	1.00	29338.00	1.00	29853.00	12786.00	15224.00	26267.00	25920.00	12352.00	22824.00	21279.00	29334.00	24384.00	37685.00	25927.00
C17 H9 N4 O16	9441.00	16230.00	1.00	1.00	16429.00	1.00	14764.00	19290.00	23278.00	31671.00	1.00	30645.00	12864.00	29318.00	9839.00	12923.00	13410.00	26522.00	12859.00	22827.00	26387.00	23595.00	26399.00	33855.00	21255.00
7-Methoxypraecansone B	33184.00	19419.00	31448.00	35208.00	24384.00	30159.00	19323.00	27251.00	392163.00	20879.00	27033.00	14315.00	12768.00	23362.00	26916.00	26717.00	18931.00	22714.00	472775.00	12494.00	15064.00	18897.00	26509.00	13163.00	23933.00
C30 H10 N	1.00	49525.00	1.00	40476.00	44835.00	32738.00	26842.00	56478.00	21308.00	49481.00	27090.00	53241.00	1.00	44674.00	1.00	1.00	72874.00	53061.00	1.00	1.00	74587.00	64687.00	60691.00	58370.00	82790.00
C16 H7 N O16	1.00	20612.00	1.00	34370.00	8610.00	11221.00	1.00	20311.00	10106.00	31082.00	17114.00	32928.00	1.00	25187.00	21735.00	16075.00	35774.00	24172.00	9680.00	20257.00	22764.00	25264.00	15196.00	28654.00	21439.00
C18 H10 N6 O10	1.00	1.00	1.00	32012.00	21512.00	14818.00	23537.00	17201.00	20615.00	28769.00	17114.00	31914.00	1.00	27662.00	1.00	20751.00	13984.00	1.00	1.00	1.00	13344.00	20972.00	27917.00	25500.00	19771.00
Isodidymocarpin	1.00	66735.00	1.00	1.00	25145.00	1.00	1.00	1.00	28954.00	10526.00	1.00	1.00	1.00	27540.00	1.00	1.00	1.00	12391.00	1.00	14562.00	14275.00	13487.00	25154.00	30863.00	1.00
C16 H22 N8 O14	1.00	13951.00	1.00	14994.00	1.00	12137.00	1.00	17606.00	1.00	24701.00	1.00	21476.00	18185.00	27209.00	12562.00	14707.00	1.00	22021.00	1.00	20436.00	15715.00	23585.00	32372.00	33139.00	18144.00
4,7-dioxo-octanoic acid Esi- 1.4160002	265908.00	946948.00	267225.00	370767.00	482459.00	226293.00	309436.00	251929.00	499967.00	351486.00	520346.00	47550.00	295652.00	56851.00	267511.00	230728.00	430321.00	348449.00	227516.00	309894.00	361427.00	374317.00	582349.00	612424.00	45690.00
C37 H36 N3 O3	1.00	18268.00	17322.00	14947.00	41490.00	1.00	25397.00	17049.00	34012.00	1.00	27615.00	14143.00	1.00	19898.00	14265.00	1.00	23002.00	1.00	1.00	1.00	1.00	16680.00	17568.00	21486.00	1.00
C26 H18 N17 O4	1.00	45434.00	1.00	29212.00	20628.00	1.00	13712.00	15989.00	13542.00	20618.00	1.00	16541.00	1.00	14902.00	1.00	1.00	20112.00	12980.00	1.00	11500.00	1.00	17197.00	30705.00	32992.00	12249.00
C11 H8 O14 S	1.00	28192.00	1.00	34987.00	17617.00	1.00	13111.00	1.00	16140.00	16176.00	19646.00	13472.00	1.00	18623.00	1.00	1.00	10241.00	11331.00	1.00	1.00	1.00	1.00	24746.00	22572.00	1.00
Sulfamerazine	1.00	85315.00	1.00	18113.00	19067.00	1.00	23942.00	21274.00	22397.00	20919.00	1.00	18525.00	1.00	17388.00	10637.00	20034.00	25162.00	14759.00	1.00	20500.00	11635.00	30593.00	48772.00	33076.00	18812.00
PD 173074	26736.00	30298.00	39488.00	33500.00	29340.00	38007.00	40093.00	31047.00	21069.00	22977.00	134526.00	22479.00	39903.00	20097.00	23646.00	202581.00	170345.00	124806.00	254311.00	25943.00	79049.00	114828.00	36262.00	1.00	126055.00
C8 H13 O13 S	22568.00	30591.00	20197.00	22714.00	25364.00	18956.00	24862.00	22694.00	34018.00	18615.00	36240.00	16331.00	17677.00	16884.00	18329.00	16360.00	21333.00	17506.00	17407.00	22535.00	24286.00	16637.00	24290.00	16342.00	19164.00
clioquinol	1.00	15602.00	1.00	10761.00	1.00	1.00	1.00	1.00	11859.00	15508.00	14696.00	20818.00	1.00	25077.00	1.00	15834.00	1.00	25383.00	1.00	21980.00	1.00	29497.00	13747.00	33928.00	22561.00
C15 H2 N O5	23227.00	46479.00	9316.00	25101.00	12914.00	1.00	9885.00	1.00	11005.00	10363.00	23928.00	37776.00	1.00	34338.00	1.00	1.00	13575.00	1.00	21904.00	1.00	10448.00	11966.00	32143.00	32143.00	20977.00
C27 H29 N O15	1.00	30249.00	1.00	28591.00	27414.00	1.00	18091.00	1.00	20965.00	1.00	19888.00	1.00	1.00	11998.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	36350.00	14284.00	1.00
C19 H21 N8 O11 S	9135.00	35853.00	9689.00	33270.00	17056.00	1.00	15532.00	1.00	16308.00	9278.00	14730.00	1.00	1.00	12112.00	1.00	1.00	10057.00	1.00	1.00	1.00	1.00	1.00	22643.00	10918.00	1.00
C23 H30 N20 O8	38420.00	1.00	34137.00	1.00	16835.00	21409.00	29989.00	21743.00	30356.00	20548.00	30471.00	23026.00	35575.00	24791.00	32184.00	25891.00	26450.00	20352.00	21880.00	19558.00	23144.00	22279.00	1.00	18128.00	25305.00
C12 H N O10	1.00	1.00	1.00	14094.00	1.00	9514.00	1.00	18560.00	11760.00	25459.00	12216.00	33625.00	1.00	34416.00	1.00	24627.00	1.00	31474.00	1.00	28468.00	1.00	33447.00	1.00	35875.00	30161.00
C5 H8 N O6 S	17552.00	33794.00	13973.00	1.00	32081.00	18175.00	23672.00	20775.00	25383.00	20071.00	27003.00	17301.00	19927.00	17162.00	22921.00	1.00	28938.00	14083.00	22122.00	1.00	33591.00	1.00	39346.00	13058.00	14425.00
C15 H6 O7	1.00	22254.00	1.00	32904.00	1.00	14419.00	1.00	19540.00	1.00	13401.00	1.00	17020.00	1.00	13079.00	1.00	12849.00	24086.00	1.00	11387.00	14828.00	11549.00	20110.00	29604.00	22250.00	23660.00
C10 H4 N2 O3	33180.00	149913.00	1.00	231880.00	68688.00	64259.00	49617.00	65889.00	48339.00	35406.00	68044.00	109069.00	1.00	79905.00	17461.00	77924.00	29466.00	109871.00	17272.00	127409.00	26669.00	125993.00	56815.00	255266.00	138852.00
C21 H6 N5 O5	1.00	1.00	1.00	24045.00	17878.00	22804.00	21743.00	25580.00	1.00	24036.00	1.00	23841.00	1.00	25231.00	1.00	22590.00	24909.00	29992.00	1.00	18690.00	18530.00	24223.00	1.00	24126.00	23650.00
C16 H20 N8 O6	1.00	1.00	1.00	1.00	1.00	13364.00	21084.00	28552.00	41957.00	35540.00	13288.00	41035.00	1.00	55842.00	1.00	16290.00	42174.00	34777.00	1.00	27012.00	10058.00	44416.00	1.00	40964.00	38235.00
2-carboxylic acid derivative of Oxamniquine	1.00	1.00	1.00	11419.00	1.00	1.00	1.00	13882.00	1.00	26652.00	1.00	23902.00	1.00	31762.00	1.00	16083.00	17432.00	24104.00	1.00	18244.00	1.00	23402.00	1.00	31540.00	21854.00
Thr Arg Glu	1.00	84339.00	1.00	48866.00	35029.00	1.00	1.00	1.00	1.00	1.00	1.00	55715.00	1.00	20526.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	123222.00	24949.00	42319.00
Tyr Gln Glu	20139.00	1.00	15124.00	1.00	22204.00	16292.00	14356.00	1.00	18162.00	1.00	1.00	1.00	1.00	29081.00	15420.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
C12 H7 N5 O2 S	1.00	34865.00	1.00	23803.00	1.00	11847.00	1.00	14248.00	1.00	19605.00	1.00	18244.00	24047.00	20990.00	15959.00	15863.00	17723.00	20234.00	1.00	17497.00	1.00	17345.00	32841.00	30410.00	16458.00
C21 H26 N11 O S	1.00	251288.00	1.00	298859.00	17644.00	1.00	26087.00	16023.00	1.00	36572.00	1.00	35831.00	1.00	81723.00	1.00	1.00	25559.00	38039.00	1.00	1.00	1.00	23880.00	1.00	164363.00	17689.00
C7 H9 N O5 S	25430.00	137594.00	32008.00	64008.00	55066.00	31110.00	37211.00	35878.00	27890.00	50842.00	18565.00	40577.00	35490.00	39139.00	41981.00	19638.00	40637.00	37630.00	16156.00	30766.00	25205.00	53493.00	112149.00	73603.00	37184.00
butalbital	1.00	13079.00	1.00	33907.00	10747.00	1.00	1.00	1.00	12106.00	15108.00	14669.00	1.00	1.00	10588.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	20012.00	18556.00	1.00
Phenylephrine 3-O-sulfate Esi- 5.7919984	1.00	21009.00	12100.00	34443.00	11485.00	17397.00	18055.00	17281.00	17520.00	18315.00	20995.00	18158.00	15582.00	16867.00	11881.00	13180.00	1.00	13086.00	1.00	12806.00	13512.00	13717.00	26963.00	18435.00	14169.00
C19 H21 N11 O5	27263.00	11618.00	11575.00	12731.00	15667.00	19720.00	26762.00	28051.00	19068.00	19503.00	17007.00	19161.00	22919.00	17686.00	22528.00	27875.00	30881.00	26019.00	24090.00	27647.00	19434.00	27037.00	12780.00	15854.00	28534.00
C18 H34 N3 O6 S2	19207.00	1.00	19646.00	1.00	27858.00	20910.00	21230.00	1.00	28508.00	1.00	1.00	1.00	16627.00	34154.00	21727.00	1.00	17747.00	1.00	1.00	17742.00	16514.00	1.00	1.00	14885.00	1.00
3-Hydroxytetradecanedioic acid Esi- 4.1320014	1.00	45108.00	1.00	30688.00	16175.00	1.00	11961.00	109615.00	13453.00	14806.00	16079.00	16573.00	1.00	13387.00	1.00	1.00	12136.00	47807.00	1.00	13487.00	1.00	15963.00	77912.00	26994.00	103610.00
Valdecoxib	20222.00	18586.00	21804.00	34196.00	30077.00	20893.00	20324.00	21303.00	21088.00	23811.00	23462.00	21132.00	19145.00	20258.00	17734.00	16908.00	21311.00	20393.00	1.00	19320.00	20311.00	19504.00	26881.00	20975.00	17830.00
C23 H18 N18 O7	1.00	1.00	1.00	15994.00	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
7-octenoic acid Esi- 1.2690006	1072295.00	1557105.00	722586.00	2033166.00	957813.00	1056272.00	2619483.00	1395941.00	2369329.00	2008417.00	725924.00	2127327.00	1949282.00	2051043.00	2123036.00	1084506.00	3323575.00	1684577.00	698336.00	1419328.00	913131.00	1748504.00	1312363.00	3305745.00	1390900.00
C16 H4 N O5 Esi- 0.89599997	23486.00	26818.00	177817.00	56806.00	113406.00	1.00	30412.00	85641.00	22700.00	50775.00	29659.00	31424.00	1.00	208919.00	121326.00	12836.00	12835.00	74946.00	32836.00	103755.00	70149.00	30477.00	14003.00	60665.00	153163.00
Asp Thr Glu	1.00	1.00	13065.00	30632.00	22583.00	13385.00	1.00	19265.00	1.00	24841.00	1.00	1.00	12546.00	14868.00	1.00	13409.00	16370.00	21856.00	1.00	16423.00	1.00	1.00	1.00	15610.00	1.00
C8 H7 N6 O8	48330.00	1.00	41783.00	27154.00	48900.00	32127.00	52458.00	47864.00	44520.00	33070.00	48622.00	31411.00	41641.00	34661.00	38014.00	31648.00	61731.00	26725.00	36459.00	29350.00	36591.00	29919.00	33471.00	29013.00	30814.00
7-hydroxy pelargonic acid	18166.00	30835.00	19753.00	56456.00	34205.00	30814.00	27157.00	42481.00	27868.00	35578.00	25651.00	10241.00	44441.00	41784.00	32000.00	44629.00	44013.00	23322.00	9721.00	40809.00	33615.00	49264.00	31462.00	61236.00	44521.00
Americine	17678.00	1.00	23762.00	1.00	37946.00	32338.00	22818.00	1.00	24357.00	1.00	19526.00	1.00	1.00	23834.00	19956.00	1.00	1.00	1.00	1.00	15421.00	19662.00	1.00	1.00	1.00	1.00
Inosine Esi- 3.0709994	18820.00	96026.00	14948.00	89281.00	15703.00	13751.00	24585.00	18746.00	17200.00	14230.00	29143.00	20996.00	1.00	20247.00	1.00	1.00	32990.00	19955.00	1.00	18793.00	20128.00	22912.00	26292.00	32495.00	30218.00
?-Glutamyl-?-aminopropiononitrile Esi- 5.9739995	1.00	115966.00	1.00	41620.00	1.00	1.00	1.00	12495.00	1.00	22137.00	1.00	16111.00	1.00	20185.00	1.00	1.00	17002.00	10765.00	1.00	1.00	13775.00	16728.00	62523.00	38711.00	12699.00
C13 H24 N10 O6	1.00	412730.00	1.00	32537.00	1.00	1.00	1.00	13728.00	1.00	24659.00	1.00	14302.00	1.00	23305.00	1.00	1.00	1.00	1.00	1.00	1.00	11408.00	12844.00	32283.00	38353.00	15603.00
7,8,4'-Trihydroxyflavanone	1.00	1.00	1.00	19287.00	1.00	1.00	1.00	1.00	37901.00	21442.00	1.00	17322.00	1.00	20969.00	1.00	13696.00	38795.00	19580.00	1.00	31098.00	1.00	50758.00	1.00	32566.00	26174.00
C28 H27 N4 O5	38605.00	35475.00	34186.00	29996.00	39080.00	19965.00	38077.00	20277.00	36470.00	22611.00	36907.00	24178.00	33454.00	27919.00	32855.00	24233.00	25490.00	23128.00	19538.00	21465.00	23435.00	23433.00	26991.00	26070.00	23017.00
Sinalbin	16191.00	24268.00	20525.00	16167.00	24382.00	1.00	31018.00	1.00	28994.00	1.00	34700.00	13153.00	25151.00	12281.00	17118.00	1.00	17453.00	12243.00	12000.00	1.00	16644.00	1.00	22530.00	1.00	11964.00
C17 H24 N O10	19228.00	262366.00	16367.00	8096.00	21692.00	1.00	22912.00	10951.00	32544.00	36664.00	11683.00	1.00	14199.00	12805.00	15983.00	1.00	17010.00	1.00	1.00	1.00	13314.00	10489.00	11127.00	16168.00	11280.00
C12 H O13	1.00	1.00	1.00	1.00	1.00	1.00	20430.00	12954.00	19035.00	18018.00	1.00	20011.00	17273.00	19185.00	18958.00	1.00	31393.00	14680.00	1.00	14441.00	1.00	16101.00	1.00	30878.00	14486.00
C6 H6 O8 S	1.00	59843.00	1.00	41540.00	17228.00	1.00	1.00	16114.00	1.00	1.00	1.00	1.00	1.00	29490.00	1.00	1.00	21300.00	23304.00	1.00	1.00	1.00	32771.00	1.00	45660.00	1.00
C22 H6 N5 O11	10187.00	29091.00	1.00	28420.00	19157.00	1.00	15900.00	20762.00	22794.00	22981.00	22358.00	24771.00	15135.00	25427.00	13429.00	1.00	24064.00	1.00	1.00	1.00	1.00	23851.00	27280.00	27749.00	24389.00
C20 H12 N5 O6	21606.00	1.00	39015.00	1.00	1.00	22257.00	22730.00	23385.00	17863.00	1.00	18547.00	22674.00	21495.00	21884.00	15930.00	19949.00	25584.00	1.00	18745.00	20761.00	26624.00	20840.00	26986.00	23535.00	21568.00
C6 H7 N6 O6	18005.00	1.00	17523.00	27878.00	28922.00	9960.00	20561.00	15892.00	18326.00	32628.00	12143.00	17618.00	11302.00	25058.00	11648.00	11755.00	20072.00	18263.00	1.00	12707.00	13557.00	14067.00	24930.00	27195.00	15171.00
C23 H26 N14 O S	30411.00	38638.00	24668.00	31556.00	28721.00	37319.00	57560.00	33589.00	23363.00	38157.00	26439.00	36079.00	19345.00	57911.00	29182.00	33658.00	38736.00	59870.00	16485.00	56092.00	33131.00	65268.00	32835.00	66382.00	57779.00
C26 H27 N21 O3	1.00	34976.00	1.00	17353.00	9391.00	1.00	1.00	11933.00	11223.00	15158.00	11254.00	11727.00	1.00	15410.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11146.00	1.00	13030.00	1.00
Thr Ser	1.00	19178.00	1.00	1.00	14270.00	1.00	1.00	10373.00	13859.00	39373.00	1.00	11023.00	15181.00	21781.00	26005.00	1.00	33350.00	12281.00	1.00	11585.00	12591.00	14599.00	14221.00	20906.00	13709.00
Isoniazid alpha-ketoglutaric acid	1.00	1.00	1.00	24845.00	19497.00	1.00	13044.00	11928.00	13514.00	31272.00	1.00	13407.00	1.00	20720.00	1.00	1.00	13258.00	11291.00	1.00	1.00	1.00	9774.00	18652.00	17786.00	10499.00
C15 H9 N6 O4	16044.00	219341.00	14516.00	131352.00	28483.00	20511.00	23082.00	32545.00	27374.00	42369.00	32298.00	37752.00	1.00	35432.00	14145.00	18043.00	25003.00	35097.00	1.00	22391.00	17224.00	34707.00	59505.00	60852.00	27880.00
C10 H6 N4 O7 Esi- 0.74500024	67024.00	23303.00	148296.00	20959.00	20037.00	27347.00	17083.00	32500.00	11978.00	32481.00	231453.00	9912.00	55880.00	12794.00	46563.00	21576.00	48605.00	23725.00	27886.00	15530.00	64373.00	21834.00	23436.00	16109.00	23807.00
C10 H4 N4 O3 S Esi- 0.7740001	294811.00	434441.00	280601.00	182047.00	552713.00	109932.00	591659.00	192979.00	785375.00	292240.00	234128.00	323496.00	369967.00	312123.00	580087.00	143187.00	413622.00	213975.00	184526.00	203921.00	464177.00	260815.00	722861.00	407978.00	195100.00
C15 H12 N13	1.00	23477.00	1.00	19919.00	18790.00	1.00	1.00	1.00	21476.00	1.00	16773.00	1.00	1.00	30068.00	1.00	1.00	16100.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
C19 H36 N10 O	27751.00	18870.00	25936.00	22130.00	27287.00	28446.00	27269.00	21734.00	25800.00	26566.00	23487.00	24626.00	30067.00	25756.00	26104.00	26279.00	24958.00	31533.00	29872.00	21285.00	28218.00	22606.00	22069.00	21379.00	24768.00
C10 H13 N9 O4	1.00	52516.00	1.00	32498.00	1.00	1.00	1.00	1.00	1.00	32186.00	1.00	15766.00	1.00	19866.00	1.00	1.00	1.00	1.00	1.00	1.00	19552.00	1.00	32982.00	22312.00	1.00
C18 H10 N6 O8 Esi- 3.1689992	20317.00	12437.00	20137.00	15532.00	15176.00	63645.00	15662.00	69479.00	16776.00	67869.00	17472.00	62789.00	19337.00	21210.00	21779.00	66399.00	20373.00	67553.00	59966.00	60423.00	65590.00	62849.00	14811.00	18544.00	29799.00
C19 H22 N13 O4	1.00	92798.00	1.00	27605.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	15499.00	1.00	19898.00	1.00	1.00	1.00	1.00	1.00	1.00	23005.00	1.00	183453.00	28109.00	1.00
Casimiroin	15138.00	50890.00	13789.00	63477.00	29225.00	16663.00	25316.00	21184.00	27011.00	29589.00	18151.00	28398.00	13575.00	37295.00	16266.00	17340.00	30493.00	24092.00	1.00	19718.00	17175.00	28838.00	47567.00	56140.00	22591.00
C15 H18 N12 O4	20861.00	851435.00	1.00	365243.00	21636.00	1.00	1.00	18329.00	21600.00	23799.00	31180.00	22522.00	18545.00	29243.00	1.00	1.00	28304.00	1.00	1.00	1.00	1.00	15761.00	127182.00	54230.00	1.00
C10 H7 O7	1.00	37089.00	1.00	22993.00	21815.00	1.00	15161.00	16431.00	15064.00	20388.00	19401.00	23280.00	1.00	20840.00	1.00	11836.00	12480.00	17376.00	1.00	13297.00	1.00	21978.00	20756.00	29942.00	15497.00
C23 H32 N6 O	24230.00	1.00	27655.00	1.00	1.00	11741.00	23001.00	23565.00	8994.00	1.00	1.00	1.00	10604.00	1.00	9122.00	12395.00	22218.00	1.00	9865.00	19752.00	1.00	17663.00	1.00	1.00	21249.00
C21 H30 N6	22295.00	1.00	29412.00	15785.00	12376.00	18084.00	24177.00	21622.00	15376.00	15484.00	15727.00	14627.00	16052.00	17201.00	15971.00	17013.00	24207.00	15582.00	16261.00	20833.00	15199.00	20285.00	9216.00	1.00	21764.00
C9 H18 N6 O2 S	1.00	34390.00	1.00	28252.00	21600.00	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	31989.00	22418.00	1.00
C39 H16 N7	1.00	37511.00	15682.00	57069.00	36986.00	12731.00	16282.00	19740.00	25732.00	19411.00	20037.00	19616.00	1.00	22188.00	1.00	18922.00	1.00	20456.00	1.00	20832.00	1.00	24517.00	34318.00	34639.00	19077.00
C13 H11 N6 O5	12823.00	15887.00	13618.00	22299.00	29782.00	1.00	21249.00	1.00	24729.00	1.00	20610.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	20229.00	1.00	1.00
C12 H16 N7 O Esi- 2.1010008	52451.00	61130.00	49090.00	85485.00	31356.00	116786.00	126578.00	103733.00	223403.00	155717.00	84270.00	152204.00	126737.00	101271.00	151982.00	66271.00	280456.00	113292.00	59227.00	93687.00	85784.00	112506.00	107055.00	227545.00	83891.00
Acronycidine	14280.00	292847.00	23066.00	292819.00	34367.00	18417.00	58691.00	30460.00	40772.00	81742.00	23849.00	86433.00	29190.00	69877.00	35119.00	40208.00	57336.00	53956.00	32307.00	20788.00	27919.00	27808.00	215999.00	119828.00	36962.00
Kaempferol 7-methyl ether 3-[3-hydroxy-3-methylglutaryl-(1-6)]-[apiosyl-(1-2)-galactoside]	23385.00	1.00	15320.00	25543.00	17998.00	33484.00	25170.00	41614.00	16257.00	51035.00	17553.00	33906.00	15141.00	34399.00	26640.00	40113.00	28437.00	38649.00	12101.00	44826.00	24812.00	35530.00	1.00	130242.00	48394.00
C20 H30 N9 O7 S2	9811.00	20199.00	13522.00	13687.00	22036.00	18449.00	23841.00	29972.00	22165.00	30660.00	10121.00	23940.00	23379.00	20925.00	30250.00	26922.00	29238.00	26501.00	20034.00	27992.00	25511.00	27535.00	17302.00	23200.00	25662.00
Indole-5,6-quinone	33502.00	137591.00	42649.00	1.00	81147.00	40539.00	1.00	67012.00	1.00	50913.00	1.00	18076.00	22467.00	31802.00	20243.00	39679.00	23591.00	28973.00	1.00	19829.00	34710.00	24824.00	56978.00	55217.00	30586.00
3-Sulfodeoxycholic acid	30272.00	55837.00	24523.00	92618.00	38184.00	22364.00	26586.00	28721.00	33594.00	32011.00	20123.00	37041.00	1.00	28009.00	1.00	1.00	17390.00	1.00	1.00	1.00	16830.00	17192.00	48775.00	39058.00	1.00
C8 H4 N O7	1.00	208936.00	11732.00	64507.00	59067.00	19095.00	38601.00	58542.00	43042.00	90325.00	20184.00	67080.00	21000.00	63197.00	36852.00	36917.00	62253.00	46537.00	16832.00	54400.00	43656.00	96782.00	83221.00	149477.00	40302.00
4-Oxo-4-(3-pyridyl)-butanoic acid Esi- 1.1520003	60660.00	1.00	41557.00	56828.00	56630.00	1.00	34088.00	13321.00	43727.00	44586.00	28305.00	30152.00	34552.00	44174.00	25909.00	1.00	36381.00	38070.00	30744.00	38907.00	45056.00	46311.00	72539.00	58218.00	18699.00
C19 H36 N15 O8	1.00	1.00	1.00	1.00	27487.00	1.00	1.00	1.00	21545.00	1.00	20082.00	1.00	1.00	33967.00	1.00	1.00	16439.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
C23 H4 N5 O6	35383.00	1.00	30683.00	1.00	39207.00	29842.00	48119.00	59811.00	27680.00	58460.00	29731.00	58157.00	29894.00	58713.00	42528.00	49241.00	43756.00	63165.00	23403.00	44349.00	41170.00	44705.00	21261.00	43754.00	33162.00
C12 H11 N5 O10 S	1.00	1.00	1.00	12600.00	1.00	1.00	1.00	17905.00	1.00	23974.00	1.00	24212.00	1.00	28176.00	1.00	21232.00	20722.00	24970.00	1.00	22205.00	10776.00	24287.00	14763.00	30065.00	24807.00
C41 H52 N O3 S	35790.00	1.00	32588.00	15247.00	21716.00	50099.00	29102.00	39655.00	44489.00	14426.00	37897.00	39991.00	31900.00	18629.00	33982.00	42101.00	37874.00	32974.00	35561.00	32635.00	32526.00	19844.00	14951.00	10902.00	32571.00
Staurosporine	18237.00	1.00	16560.00	1.00	16626.00	1.00	1.00	15194.00	1.00	21516.00	1.00	1.00	27472.00	1.00	18030.00	23918.00	1.00	1.00	1.00	19690.00	1.00	15445.00	1.00	1.00	1.00
(3S)-3',7-dihydroxy-2',4',5',8-tetramethoxyisoflavan	1.00	22003.00	1.00	34306.00	1.00	1.00	18066.00	1.00	26654.00	15752.00	1.00	16283.00	13276.00	15190.00	15087.00	1.00	28925.00	1.00	1.00	1.00	1.00	1.00	22119.00	31909.00	1.00
C14 H8 N O	62929.00	405186.00	85139.00	114149.00	132934.00	156382.00	116775.00	216677.00	192354.00	174316.00	66452.00	148836.00	126280.00	110073.00	135399.00	167340.00	107805.00	177495.00	58911.00	89153.00	104462.00	180166.00	194903.00	130956.00	190542.00
C26 H11 N3 O17	1.00	14623.00	1.00	10443.00	14674.00	1.00	8959.00	1.00	1.00	9985.00	1.00	11588.00	1.00	14626.00	9951.00	14903.00	25458.00	12829.00	16302.00	10235.00	21790.00	11701.00	16821.00	13262.00	12988.00
C22 H6 O S	16849.00	21409.00	1.00	1.00	30862.00	24413.00	23133.00	28713.00	21341.00	37210.00	1.00	44077.00	17789.00	42878.00	24482.00	26352.00	41321.00	40169.00	14228.00	29598.00	27092.00	37644.00	32018.00	29810.00	33904.00
C11 N O13	21206.00	21136.00	23837.00	16358.00	22989.00	25606.00	24830.00	22436.00	24718.00	21999.00	23555.00	24823.00	23571.00	23563.00	26126.00	31352.00	26180.00	32270.00	25922.00	25736.00	30821.00	23788.00	23151.00	20216.00	24600.00
C25 H4 N O7	20876.00	107933.00	27636.00	84903.00	40233.00	1.00	35384.00	32137.00	16900.00	43322.00	28914.00	57882.00	1.00	72546.00	13155.00	26423.00	39891.00	35959.00	16999.00	36705.00	28683.00	53280.00	59624.00	87865.00	49414.00
C10 H2 N O7	16398.00	1.00	15068.00	1.00	17520.00	36188.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	20393.00	27665.00	19412.00	15232.00	1.00	1.00	15375.00	17047.00	1.00	1.00	1.00	18012.00
C11 H22 O4 S	1.00	19818.00	1.00	31586.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	19078.00	1.00	18383.00	1.00	18239.00	1.00	18981.00	1.00	1.00	1.00	14861.00	28098.00	30516.00	16242.00
Corey PG-Lactone Diol Esi- 1.213	79351.00	44243.00	135306.00	290078.00	138995.00	52528.00	43348.00	78054.00	79179.00	112452.00	46026.00	37005.00	34294.00	112840.00	32331.00	80236.00	86607.00	100561.00	78596.00	90172.00	52501.00	92373.00	193558.00	197282.00	64094.00
2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin	1.00	1.00	1.00	1.00	21866.00	1.00	1.00	14790.00	17040.00	18832.00	1.00	20297.00	13287.00	17784.00	14110.00	13737.00	18229.00	17618.00	1.00	21699.00	1.00	25107.00	1.00	28168.00	19940.00
C10 H14 N9 O3 Esi- 4.195	28529.00	263210.00	32027.00	120128.00	74162.00	24893.00	49107.00	49220.00	81261.00	95355.00	59745.00	72697.00	24680.00	87459.00	25609.00	26409.00	54769.00	45664.00	1.00	35498.00	15880.00	63996.00	79871.00	118652.00	41285.00
C25 H2 N O9	9431.00	19979.00	9769.00	27889.00	23686.00	1.00	17127.00	1.00	11620.00	10430.00	1.00	12590.00	1.00	14470.00	9937.00	1.00	13645.00	12162.00	1.00	12101.00	16863.00	14025.00	21194.00	23157.00	14057.00
C6 H4 N3 O7 S	1.00	1.00	1.00	1.00	1.00	21460.00	1.00	24937.00	1.00	39622.00	1.00	28871.00	1.00	34042.00	1.00	1.00	14013.00	24891.00	1.00	28867.00	1.00	1.00	1.00	26994.00	1.00
C9 H5 N4	1.00	55620.00	1.00	28982.00	21891.00	12563.00	13015.00	17117.00	13636.00	22880.00	17456.00	22554.00	1.00	21858.00	11716.00	14242.00	15880.00	20823.00	1.00	16405.00	11785.00	22704.00	29293.00	43010.00	17496.00
C12 H8 N3 O10 S2	1.00	19516.00	1.00	11529.00	20839.00	1.00	22478.00	14361.00	16684.00	12660.00	20318.00	22247.00	1.00	26755.00	1.00	13967.00	1.00	8099.00	14900.00	11052.00	25245.00	20103.00	24207.00	17334.00	17642.00
Robustine	37063.00	54582.00	40593.00	1.00	80991.00	1.00	42797.00	1.00	63091.00	44852.00	23121.00	20646.00	1.00	30801.00	1.00	1.00	31997.00	1.00	1.00	1.00	1.00	22611.00	29882.00	31735.00	20734.00
C15 H13 N13 O2 S2	14040.00	24955.00	13707.00	17481.00	14409.00	21388.00	21259.00	20894.00	23053.00	23358.00	23074.00	23463.00	24938.00	23808.00	22312.00	29989.00	18496.00	29430.00	19255.00	23980.00	21649.00	23273.00	21427.00	20662.00	27960.00
C8 H9 N5 O S	1.00	23659.00	11846.00	23086.00	12154.00	1.00	1.00	11546.00	11948.00	14880.00	12041.00	16448.00	17674.00	1.00	1.00	1.00	14704.00	1.00	1.00	1.00	1.00	13142.00	14885.00	20897.00	1.00
Nocardicin A	1.00	1.00	1.00	10193.00	11940.00	1.00	1.00	11145.00	10316.00	1.00	1.00	9970.00	1.00	10287.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	10709.00	21325.00	14829.00	1.00
C14 H22 O6	1.00	126800.00	1.00	52803.00	1.00	1.00	17947.00	1.00	44032.00	24970.00	1.00	13016.00	1.00	39747.00	38478.00	1.00	15773.00	1.00	1.00	17080.00	22075.00	13786.00	28002.00	85954.00	1.00
C8 H2 O3 S2	1.00	1.00	22653.00	53109.00	50447.00	24819.00	22721.00	26817.00	25241.00	1.00	27986.00	30117.00	22472.00	1.00	23534.00	20967.00	25296.00	39433.00	1.00	26388.00	26516.00	26766.00	29210.00	32079.00	23798.00
C21 H6 N O23 S	1.00	26128.00	1.00	26672.00	11790.00	14556.00	1.00	20765.00	1.00	29048.00	1.00	19096.00	1.00	13249.00	1.00	17658.00	14078.00	23246.00	1.00	16349.00	12567.00	18786.00	15553.00	16987.00	14444.00
Tyr Asp Gln	23633.00	1.00	22063.00	1.00	1.00	21527.00	19680.00	17876.00	23112.00	1.00	22972.00	1.00	15124.00	33108.00	21243.00	18642.00	14257.00	1.00	21263.00	1.00	1.00	1.00	10841.00	1.00	22580.00
3,5-Dinitroguaiacol Esi- 1.521	52636.00	233858.00	43551.00	139003.00	1.00	13177.00	135927.00	63503.00	1.00	48582.00	84520.00	115174.00	37998.00	90629.00	26092.00	44498.00	57453.00	56210.00	206692.00	184052.00	93465.00	227068.00	78103.00	90534.00	183748.00
C12 H6 O6	28636.00	1.00	1.00	139684.00	44646.00	33728.00	50657.00	45929.00	66179.00	70042.00	30305.00	60163.00	1.00	67314.00	27169.00	1.00	54948.00	61008.00	1.00	47849.00	42299.00	68707.00	81113.00	104040.00	47816.00
C7 H8 N5 O8	1.00	28807.00	1.00	21436.00	18062.00	1.00	17645.00	1.00	23496.00	12132.00	28886.00	11866.00	1.00	17948.00	1.00	1.00	1.00	1.00	1.00	1.00	9865.00	1.00	18858.00	20471.00	1.00
C25 H38 N2 O9 S Esi- 2.1880002	25491.00	23997.00	16317.00	174750.00	92710.00	69258.00	98127.00	36587.00	94783.00	116119.00	96133.00	31602.00	17409.00	98213.00	24398.00	192179.00	34625.00	115271.00	16816.00	26540.00	23703.00	94374.00	86000.00	121145.00	31200.00
Methyl N-(a-methylbutyryl)glycine Esi- 1.6479999	66629.00	44326.00	52140.00	1.00	86076.00	1.00	1.00	1.00	102911.00	59026.00	67062.00	63339.00	79424.00	64381.00	27876.00	1.00	41267.00	45028.00	35181.00	31388.00	55435.00	57966.00	50986.00	111725.00	49278.00
4,5-hexadienal Esi- 1.2389998	107736.00	248102.00	103099.00	423751.00	350452.00	69118.00	204799.00	133136.00	179731.00	172655.00	109912.00	149791.00	128897.00	151620.00	115391.00	102164.00	186247.00	105539.00	66557.00	116805.00	134467.00	142295.00	200979.00	109145.00	118681.00
5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate Esi- 6.785999	29387.00	1.00	10718.00	22608.00	36044.00	21568.00	28939.00	21480.00	21543.00	29272.00	1.00	20698.00	22381.00	24422.00	16229.00	13617.00	26422.00	23262.00	1.00	18824.00	18754.00	17058.00	12188.00	17011.00	15449.00
8-nonynoic acid Esi- 1.4430004	339624.00	155941.00	259354.00	183464.00	321288.00	538371.00	286892.00	440185.00	663000.00	75970.00	67612.00	79338.00	65405.00	267965.00	56066.00	48914.00	798304.00	644509.00	40696.00	61145.00	116082.00	83860.00	158541.00	149462.00	61518.00
Acyclovir	40256.00	172755.00	1.00	1.00	83577.00	1.00	47903.00	20965.00	83818.00	91243.00	28025.00	28281.00	1.00	34485.00	20591.00	1.00	39770.00	20640.00	1.00	20712.00	21396.00	26432.00	38827.00	35505.00	25505.00
C8 H10 O10	1.00	1.00	1.00	1.00	19065.00	19053.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	17901.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
C12 H20 N2 O4 Esi- 5.216002	14338.00	189788.00	11338.00	148245.00	22943.00	1.00	30257.00	11932.00	35402.00	13610.00	60665.00	14893.00	10032.00	14922.00	13761.00	1.00	12218.00	11768.00	1.00	1.00	13280.00	17873.00	59864.00	35323.00	1.00
C13 H24 N2 O4 Esi- 6.587999	1.00	1.00	1.00	23501.00	1.00	1.00	1.00	12692.00	1.00	22133.00	1.00	19120.00	1.00	22017.00	1.00	11072.00	1.00	23481.00	1.00	15168.00	1.00	23752.00	1.00	27933.00	12038.00
Pancratistatin Esi- 5.903	1.00	325893.00	1.00	265697.00	51261.00	1.00	54995.00	30385.00	80842.00	117904.00	91395.00	75762.00	1.00	127918.00	18177.00	31819.00	34837.00	68596.00	1.00	46058.00	59246.00	78709.00	210331.00	150837.00	53033.00
Apiole Esi- 1.4360003	38397.00	157220.00	31731.00	86312.00	56228.00	104569.00	1.00	190112.00	278895.00	177682.00	1.00	158213.00	1.00	209502.00	210351.00	154352.00	205387.00	1.00	89716.00	120994.00	56028.00	1.00	1.00	218817.00	166908.00
C9 H2 N4 O11	1.00	21298.00	1.00	13245.00	18382.00	1.00	13795.00	8993.00	11037.00	9576.00	11870.00	11907.00	1.00	10182.00	1.00	11014.00	1.00	20182.00	1.00	17316.00	1.00	33563.00	29477.00	12600.00	22597.00
C8 H3 N4 O8 S	1.00	1.00	1.00	1.00	1.00	1.00	19106.00	10427.00	18147.00	17641.00	1.00	17270.00	18247.00	18470.00	18905.00	1.00	28509.00	13487.00	1.00	11940.00	1.00	13109.00	1.00	25519.00	12450.00
C18 H3 N	1.00	82971.00	1.00	45835.00	51766.00	15501.00	38575.00	17878.00	22827.00	25998.00	17792.00	31109.00	1.00	26688.00	1.00	17391.00	18256.00	15985.00	1.00	1.00	13383.00	22736.00	43933.00	32302.00	19001.00
C10 H20 O5 Esi- 1.6940001	1.00	17448.00	1.00	38028.00	22701.00	1.00	20332.00	1.00	25589.00	20534.00	18585.00	16666.00	1.00	23739.00	1.00	1.00	23354.00	1.00	1.00	1.00	17483.00	21865.00	36818.00	33110.00	1.00
Prenyletin	1.00	13145.00	1.00	19849.00	13008.00	1.00	11859.00	11367.00	12497.00	13368.00	9758.00	15377.00	1.00	15863.00	1.00	1.00	14828.00	14783.00	1.00	13558.00	1.00	16654.00	15605.00	27288.00	13728.00
C4 H2 N3 O S3	22861.00	29080.00	22745.00	1.00	1.00	18242.00	23347.00	1.00	18936.00	1.00	21114.00	1.00	17283.00	22611.00	17145.00	1.00	1.00	1.00	20795.00	1.00	1.00	1.00	15523.00	1.00	1.00
C14 H18 N5 O8	1.00	1.00	1.00	19076.00	10710.00	1.00	17318.00	10803.00	18496.00	13497.00	1.00	13692.00	14740.00	10686.00	16700.00	1.00	26725.00	1.00	1.00	1.00	1.00	1.00	11028.00	16996.00	1.00
9-Riburonosylhypoxanthine Esi- 7.4089985	1.00	1.00	1.00	17003.00	17966.00	1.00	10542.00	1.00	1.00	28021.00	1.00	1.00	1.00	12999.00	1.00	1.00	10117.00	1.00	1.00	1.00	1.00	1.00	12189.00	10969.00	1.00
4'-O-Geranylnaringenin	28452.00	1.00	29406.00	11210.00	19808.00	193505.00	11149.00	124067.00	112202.00	15061.00	18764.00	24905.00	31163.00	61781.00	202027.00	178128.00	19575.00	151910.00	77988.00	164754.00	125867.00	108224.00	1.00	1.00	70083.00
Oxaloglutarate	23740.00	1.00	13408.00	1.00	18686.00	19096.00	16635.00	1.00	19941.00	1.00	56168.00	1.00	15184.00	17165.00	1.00	1.00	1.00	1.00	1.00	15508.00	1.00	1.00	1.00	1.00	14358.00
Methyl 7-Deshydroxypyrogallin-4-Carboxylate Esi- 0.85000026	34738.00	63457.00	73542.00	75668.00	76226.00	19270.00	47949.00	29178.00	54718.00	34081.00	38299.00	31480.00	27250.00	29931.00	19286.00	18871.00	32903.00	28686.00	9185.00	14890.00	49708.00	24033.00	50492.00	33601.00	19853.00
TyrMe-Asp-OH	1.00	67763.00	15322.00	20268.00	1.00	1.00	1.00	1.00	30135.00	33480.00	1.00	1.00	1.00	26703.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	29577.00	45142.00	1.00
1-Phenyl-5-mercaptotetrazole Esi- 5.7929997	25149.00	1.00	22128.00	87974.00	49719.00	32717.00	44160.00	52997.00	78644.00	33975.00	56516.00	48969.00	22462.00	50100.00	29014.00	26140.00	35019.00	36386.00	78689.00	37134.00	29109.00	41024.00	85725.00	63771.00	40241.00
C6 H6 O9 S2	1.00	20339.00	1.00	13346.00	20835.00	1.00	10990.00	1.00	1.00	11385.00	1.00	25549.00	1.00	28361.00	1.00	1.00	1.00	1.00	14156.00	1.00	47714.00	9201.00	25236.00	28781.00	1.00
C23 H24 N15 O11	1.00	1.00	1.00	19868.00	22118.00	25441.00	21980.00	29184.00	29217.00	28180.00	26801.00	28654.00	18866.00	27338.00	19497.00	16119.00	23234.00	21002.00	1.00	19985.00	19947.00	23515.00	23599.00	23034.00	21353.00
Ethyl Oxalacetate Esi- 1.8100004	49271.00	1.00	63861.00	106294.00	65278.00	41531.00	64187.00	57587.00	90370.00	66289.00	74607.00	71634.00	64426.00	14689.00	53334.00	49107.00	59850.00	55962.00	29382.00	39113.00	57008.00	17193.00	101217.00	1.00	57770.00
1,4-Diamino-2-nitrobenzene	1.00	1.00	1.00	13975.00	1.00	1.00	14054.00	1.00	14038.00	1.00	28973.00	11954.00	13265.00	13915.00	1.00	1.00	14692.00	1.00	1.00	1.00	1.00	1.00	15242.00	17543.00	1.00
N-acetyl-2-carboxy Benzenesulfonamide	12740.00	1.00	13448.00	1.00	18694.00	17841.00	17904.00	25762.00	24551.00	25833.00	11766.00	31090.00	16075.00	29652.00	20488.00	23843.00	28513.00	27243.00	22196.00	31559.00	32067.00	28417.00	28103.00	27356.00	29344.00
C11 H15 N8 O5	1.00	49684.00	1.00	1.00	1.00	1.00	1.00	1.00	31671.00	23809.00	1.00	16930.00	1.00	26818.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	17667.00	30755.00	44005.00	1.00
C9 H2 N4 O3 S	13134.00	19062.00	13449.00	21709.00	17638.00	1.00	17726.00	10806.00	14088.00	11704.00	1.00	12075.00	27803.00	21129.00	21795.00	1.00	28075.00	17054.00	15764.00	17456.00	21121.00	18744.00	30895.00	1.00	13829.00
7-oxo-decanoic acid	89190.00	1.00	74720.00	172661.00	89817.00	79033.00	97921.00	84850.00	97131.00	99440.00	32410.00	61317.00	89699.00	37558.00	77591.00	58988.00	170711.00	116435.00	54968.00	93548.00	91114.00	108604.00	1.00	77886.00	67367.00
14-Dihydroxycornestin Esi- 1.0580001	1.00	19474.00	1.00	136537.00	61618.00	1.00	60711.00	19415.00	56671.00	50733.00	35011.00	81871.00	1.00	82113.00	1.00	1.00	37912.00	29283.00	1.00	26411.00	43128.00	57566.00	72522.00	87958.00	29750.00
C3 H O S4 Esi- 7.5619974	76929.00	1.00	23788.00	1.00	1.00	58112.00	60879.00	46130.00	70780.00	278148.00	66575.00	20174.00	43674.00	162799.00	74234.00	56933.00	33303.00	1.00	62217.00	18266.00	25197.00	14907.00	24994.00	20103.00	61289.00
C20 H20 N16 O7	20735.00	86616.00	32377.00	204758.00	79466.00	37745.00	53061.00	63656.00	37782.00	89880.00	30969.00	76672.00	23828.00	52207.00	28686.00	33074.00	31142.00	66788.00	15789.00	42419.00	27382.00	50646.00	82428.00	47777.00	32404.00
Dimethyl phthalate	11284.00	1.00	1.00	1.00	12024.00	11740.00	1.00	17580.00	9981.00	24262.00	1.00	19390.00	18781.00	20329.00	12685.00	10204.00	18149.00	15577.00	1.00	13519.00	1.00	13092.00	15175.00	26859.00	13016.00
C15 H6 N6 O7 S Esi- 2.5029995	1.00	1.00	13510.00	26864.00	18179.00	13699.00	1.00	1.00	24906.00	1.00	21543.00	1.00	20188.00	19679.00	1.00	1.00	13979.00	1.00	1.00	12346.00	1.00	1.00	1.00	1.00	1.00
C14 H N O2 S3 Esi- 7.5740013	96390.00	1.00	50920.00	1.00	1.00	78104.00	125793.00	95330.00	165355.00	1.00	143238.00	57100.00	68623.00	206682.00	88176.00	84672.00	86327.00	1.00	41844.00	40929.00	54850.00	48121.00	75238.00	83675.00	118181.00
C10 H17 N2 O4	1.00	28921.00	1.00	21613.00	12620.00	1.00	12960.00	1.00	13020.00	11788.00	1.00	14431.00	1.00	14325.00	1.00	1.00	14064.00	1.00	1.00	10093.00	9246.00	10643.00	20582.00	20197.00	9263.00
MID42511:(20S)-20-cyclopropyl-1?,25-dihydroxy-16,17-didehydro-21-norvitamin D3 / (20S)-20-cyclopropy	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	29895.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
Gallic acid	11331.00	1.00	12204.00	72396.00	20863.00	11268.00	18600.00	8984.00	26733.00	19652.00	18023.00	1.00	13011.00	9565.00	11799.00	15981.00	18995.00	16542.00	1.00	19806.00	16002.00	10799.00	10464.00	1.00	1.00
Isopentenyladenine Esi- 3.338999 :46	31420.00	53198.00	25778.00	48403.00	45720.00	14956.00	72242.00	17796.00	34553.00	26375.00	41679.00	70566.00	23033.00	37250.00	15967.00	32046.00	72001.00	52079.00	13271.00	43074.00	18086.00	60864.00	47548.00	64472.00	26661.00
8-nonynoic acid Esi- 1.199	43697.00	58872.00	50422.00	111720.00	62082.00	51083.00	79937.00	37034.00	89236.00	24053.00	27690.00	38250.00	32642.00	42428.00	21143.00	24166.00	29564.00	37934.00	37199.00	29474.00	76581.00	41172.00	74210.00	42156.00	31004.00
C5 H12 N2 O6	1.00	32598.00	24965.00	46235.00	1.00	27811.00	27407.00	38670.00	47092.00	1.00	39854.00	39029.00	1.00	1.00	1.00	25492.00	25779.00	39087.00	1.00	21250.00	1.00	33957.00	47064.00	32520.00	25684.00
Ripazepam Esi- 1.4270005 :47	49776.00	142691.00	51732.00	140029.00	106424.00	33648.00	69115.00	51835.00	112903.00	71788.00	114013.00	90907.00	36329.00	85534.00	58609.00	46708.00	89584.00	93561.00	39350.00	70235.00	59589.00	91782.00	125313.00	140817.00	58315.00
C7 H N O4	10362.00	1.00	10158.00	25732.00	27580.00	1.00	19074.00	1.00	20853.00	13721.00	13889.00	10000.00	1.00	10522.00	1.00	1.00	12188.00	1.00	1.00	1.00	9323.00	1.00	13136.00	9622.00	1.00
Hydroquinone disulfate Esi- 0.72399974	34637.00	182138.00	25476.00	97041.00	158401.00	9586.00	79852.00	10810.00	74256.00	15773.00	125721.00	27612.00	56126.00	30414.00	23382.00	14219.00	31936.00	21846.00	18623.00	13584.00	20162.00	21899.00	141833.00	75938.00	16648.00
C9 H9 N2 O13	36727.00	1.00	31465.00	1.00	32201.00	27411.00	23988.00	30436.00	28413.00	33148.00	31103.00	61759.00	26412.00	31329.00	28436.00	29148.00	30833.00	28730.00	27594.00	31215.00	30363.00	31697.00	1.00	1.00	29660.00
C16 H12 N O4	1.00	20431.00	1.00	28046.00	14998.00	1.00	1.00	1.00	20589.00	1.00	1.00	12795.00	1.00	17020.00	1.00	1.00	11637.00	1.00	1.00	1.00	1.00	14611.00	17533.00	27479.00	1.00
C18 H21 N11 O3	19043.00	15695.00	21167.00	33061.00	37270.00	24008.00	20202.00	49145.00	17133.00	47896.00	17111.00	27257.00	1.00	24959.00	31591.00	65243.00	54408.00	50483.00	1.00	35017.00	16104.00	39132.00	21099.00	33592.00	30430.00
C12 H13 N8 O2 S	1.00	1.00	14297.00	61154.00	36067.00	15473.00	20847.00	19466.00	24191.00	27386.00	33249.00	22567.00	1.00	30274.00	14035.00	1.00	23623.00	29581.00	1.00	20344.00	16443.00	22500.00	82306.00	36119.00	17939.00
Xanthoxic acid	24000.00	149260.00	21226.00	238846.00	15122.00	15487.00	20562.00	22073.00	14650.00	12764.00	13270.00	9374.00	12497.00	25918.00	11950.00	68954.00	17433.00	75058.00	16567.00	19414.00	36478.00	24303.00	26502.00	104539.00	75007.00
C15 H13 N8 O12	1.00	1.00	1.00	19082.00	17510.00	1.00	17590.00	12111.00	17038.00	18962.00	12572.00	22250.00	1.00	18530.00	1.00	13121.00	1.00	1.00	1.00	1.00	1.00	12835.00	20175.00	18589.00	13162.00
C10 H2 N4 O5 S Esi- 3.2509997 :49	38395.00	72238.00	32974.00	54370.00	46236.00	57696.00	42249.00	62979.00	85633.00	74513.00	51694.00	55695.00	31817.00	59714.00	27911.00	30165.00	34049.00	36541.00	25925.00	40510.00	1.00	39406.00	20761.00	53884.00	1.00
C7 H10 N2 O9	14243.00	1.00	13952.00	1.00	17866.00	1.00	17151.00	12693.00	16578.00	1.00	27699.00	13369.00	1.00	16222.00	12145.00	1.00	1.00	1.00	1.00	1.00	1.00	12800.00	1.00	1.00	12801.00
N-Furfurylformamide	1.00	22387.00	1.00	23937.00	21942.00	1.00	14165.00	1.00	17337.00	12443.00	13606.00	15436.00	12029.00	13218.00	1.00	1.00	14328.00	11190.00	1.00	1.00	18472.00	12232.00	28705.00	20793.00	1.00
TG(22:0/22:0/22:0)	12787.00	12489.00	13692.00	1.00	18809.00	1.00	21237.00	1.00	24498.00	1.00	25215.00	1.00	1.00	1.00	1.00	1.00	1.00	12753.00	1.00	1.00	1.00	1.00	14900.00	1.00	1.00
PI(20:3(8Z,11Z,14Z)/20:0)	21582.00	1.00	20718.00	14339.00	9868.00	14478.00	14176.00	19321.00	10575.00	1.00	11464.00	1.00	10385.00	13156.00	1.00	1.00	12960.00	11639.00	1.00	21014.00	1.00	15839.00	1.00	9450.00	13467.00
C15 H3 N2 O	1.00	29958.00	28096.00	21722.00	48360.00	1.00	25383.00	11449.00	17504.00	18228.00	12536.00	20182.00	11419.00	16263.00	10248.00	1.00	12028.00	10588.00	1.00	1.00	1.00	12123.00	21187.00	21366.00	11403.00
C21 H7 N6 O4	55341.00	122403.00	38458.00	124907.00	78253.00	89974.00	91997.00	102262.00	44888.00	103739.00	45160.00	107087.00	29666.00	122259.00	51874.00	92603.00	111208.00	120548.00	18614.00	82323.00	69824.00	102735.00	36159.00	123985.00	96520.00
Sulfometuron methyl Esi- 2.961999	1.00	37248.00	1.00	36189.00	24022.00	1.00	1.00	15212.00	19186.00	19099.00	19399.00	18577.00	1.00	21018.00	1.00	1.00	14929.00	17411.00	1.00	1.00	1.00	15296.00	24487.00	26339.00	13979.00
C8 H3 O13 S	1.00	12907.00	1.00	1.00	1.00	1.00	1.00	16141.00	1.00	1.00	1.00	1.00	1.00	13929.00	12039.00	12314.00	24640.00	11571.00	17939.00	23120.00	14690.00	23143.00	26608.00	18394.00	24085.00
N4-Acetylsulfadimidine Esi- 5.8820004	1.00	1.00	1.00	25627.00	1.00	1.00	1.00	1.00	10181.00	1.00	14724.00	11790.00	1.00	13214.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	13538.00	18208.00	1.00
C6 H8 N5 O6	1.00	1.00	1.00	26858.00	1.00	1.00	1.00	1.00	1.00	1.00	15834.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	10936.00	10203.00	1.00
Decanoic acid, 9-hydroxy-, (R)-; (-)-(R)-9-Hydroxydecanoic acid; D-9-Hydroxydecanoic acid	20301.00	11922.00	20850.00	21020.00	14375.00	17503.00	17669.00	24034.00	1.00	16885.00	17209.00	20084.00	23895.00	15182.00	15004.00	23328.00	16244.00	26453.00	1.00	18896.00	21197.00	20020.00	1.00	18340.00	16544.00
C22 H8 N6 O12	1.00	12518.00	1.00	10198.00	1.00	1.00	1.00	9952.00	12069.00	14300.00	13710.00	16640.00	1.00	16916.00	1.00	11328.00	1.00	16561.00	1.00	15210.00	1.00	18231.00	1.00	23571.00	14554.00
C5 H12 N2 O6 Esi- 1.329	65736.00	201427.00	57532.00	342300.00	74809.00	28034.00	93215.00	37846.00	83429.00	94788.00	65202.00	98814.00	76759.00	125804.00	1.00	65067.00	92089.00	71654.00	53359.00	1.00	65619.00	89236.00	168791.00	158551.00	79480.00
C24 H13 N O	15561.00	14552.00	13568.00	24060.00	21126.00	17222.00	12309.00	17891.00	15940.00	19750.00	14083.00	17825.00	14534.00	16213.00	15604.00	13388.00	17105.00	19398.00	1.00	15982.00	15946.00	20157.00	17646.00	18686.00	16837.00
C11 H10 N5 O12	9957.00	22580.00	12556.00	16721.00	15238.00	17468.00	14962.00	15993.00	21668.00	18725.00	33746.00	18129.00	1.00	29077.00	1.00	1.00	18122.00	18284.00	1.00	14505.00	1.00	16329.00	1.00	18385.00	15193.00
His Ser Asp	1.00	477632.00	1.00	30702.00	16212.00	1.00	1.00	12751.00	14182.00	20755.00	12362.00	16532.00	1.00	17963.00	1.00	1.00	12013.00	13208.00	1.00	11048.00	1.00	13454.00	21601.00	24624.00	1.00
C38 H30 N15 O2	34527.00	1.00	30839.00	1.00	23788.00	18987.00	24696.00	17499.00	23705.00	18962.00	26765.00	20843.00	30878.00	21171.00	28654.00	22229.00	20756.00	17250.00	19724.00	18262.00	20152.00	18771.00	1.00	1.00	20347.00
4-Hydroxy-6-methylpyran-2-one Esi- 1.7540004	1.00	116949.00	1.00	77803.00	25483.00	1.00	21992.00	17887.00	17138.00	26486.00	1.00	25911.00	21493.00	23591.00	20638.00	1.00	25130.00	18109.00	33894.00	20050.00	79691.00	29062.00	172190.00	26748.00	17496.00
C16 H2 N4 O7	23952.00	1.00	16135.00	1.00	16199.00	1.00	1.00	12093.00	11212.00	14506.00	1.00	14370.00	15927.00	15236.00	10075.00	1.00	1.00	12573.00	17192.00	12336.00	21027.00	16653.00	22229.00	17163.00	12009.00
Gly Cys Cys	1.00	27316.00	1.00	12232.00	1.00	1.00	1.00	16167.00	1.00	23572.00	1.00	21602.00	1.00	24858.00	1.00	16453.00	15867.00	20802.00	1.00	18514.00	1.00	21410.00	11096.00	26362.00	20369.00
C16 H6 O9	47977.00	804029.00	110839.00	496731.00	295029.00	13806.00	15633.00	16303.00	13677.00	237699.00	134902.00	282857.00	22270.00	363697.00	139179.00	251592.00	633030.00	258636.00	337190.00	16375.00	607490.00	247357.00	895281.00	448677.00	250982.00
C16 H21 N8 O2	46273.00	81176.00	53542.00	124827.00	83612.00	34232.00	57010.00	41090.00	49790.00	72565.00	64869.00	75833.00	41946.00	83226.00	34720.00	61201.00	75840.00	55448.00	35771.00	42348.00	35319.00	69741.00	85407.00	47152.00	63988.00
N-Desethylquinagolide glucuronide	1.00	17698.00	1.00	26013.00	1.00	1.00	1.00	20762.00	1.00	21625.00	1.00	26165.00	1.00	26041.00	1.00	16125.00	18660.00	14442.00	1.00	17374.00	1.00	22247.00	18463.00	28148.00	19494.00
Dimethyl ethyl acetic acid	1.00	1.00	1.00	47212.00	1.00	1.00	1.00	15248.00	1.00	23420.00	1.00	20390.00	12407.00	20816.00	1.00	17540.00	1.00	20917.00	1.00	15722.00	1.00	18992.00	1.00	28267.00	17849.00
C22 H2 N3 O22 S	1.00	19528.00	1.00	23288.00	1.00	12207.00	1.00	19525.00	1.00	25421.00	1.00	16528.00	1.00	13664.00	1.00	15057.00	12415.00	20271.00	1.00	12855.00	1.00	16249.00	13676.00	15325.00	12052.00
C19 H4 N4 O5	24784.00	1.00	16045.00	22541.00	20748.00	1.00	15427.00	1.00	16335.00	14902.00	16693.00	18640.00	18806.00	22438.00	17234.00	1.00	12648.00	13013.00	13184.00	14206.00	25454.00	18453.00	48891.00	1.00	15559.00
12-trans-Hydroxy juvenile hormone III	118361.00	269849.00	138503.00	119508.00	191625.00	54209.00	136778.00	134832.00	132267.00	37118.00	108962.00	45955.00	151917.00	96011.00	51398.00	144747.00	127389.00	183386.00	70769.00	54955.00	41319.00	62641.00	94749.00	75790.00	65295.00
7-Hydroxy-2'-Methoxyisoflavone	29249.00	1.00	54260.00	19643.00	10922.00	13960.00	49774.00	35820.00	56444.00	35236.00	76361.00	18065.00	18578.00	21484.00	33765.00	21378.00	34239.00	38625.00	1.00	25464.00	16261.00	21370.00	23143.00	26363.00	19910.00
C10 H N2 O10 S2	1.00	15506.00	1.00	1.00	1.00	10914.00	1.00	13702.00	1.00	1.00	1.00	1.00	1.00	12653.00	1.00	11119.00	23568.00	1.00	16979.00	18548.00	13768.00	20301.00	29715.00	17967.00	18090.00
1-Epideacetylbowdensine	1.00	51572.00	1.00	26147.00	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	14506.00	15665.00	41094.00	1.00
C18 H21 N11 O3 Esi- 1.2479999	19043.00	15695.00	21167.00	20217.00	37270.00	24008.00	20202.00	50055.00	17133.00	47896.00	17111.00	27257.00	1.00	24959.00	31591.00	65243.00	54408.00	50483.00	1.00	35017.00	16104.00	39132.00	21099.00	33592.00	30430.00
C9 H6 O8 Esi- 1.139	13517.00	33152.00	1.00	22286.00	24387.00	15452.00	19426.00	17349.00	18311.00	26267.00	17076.00	21831.00	19998.00	24839.00	20195.00	16672.00	24545.00	19582.00	18139.00	21155.00	22624.00	23244.00	30694.00	26317.00	22267.00
C24 H12 O6	1.00	1.00	1.00	1.00	1.00	1.00	1.00	14471.00	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	14799.00	1.00	1.00	1.00
C25 H18 N2 O5	27548.00	24147.00	26718.00	49642.00	37043.00	26297.00	34881.00	19112.00	22500.00	25976.00	32581.00	25454.00	18769.00	22610.00	23113.00	21276.00	23035.00	25209.00	1.00	26225.00	19766.00	24580.00	43444.00	22384.00	20397.00
C11 H17 O5 S	30150.00	224721.00	28100.00	106047.00	59655.00	24029.00	37611.00	46996.00	60978.00	74162.00	44690.00	57619.00	1.00	67474.00	25479.00	1.00	50145.00	43318.00	1.00	32296.00	29934.00	54867.00	59060.00	83969.00	36791.00
C6 H8 N5 O4	55681.00	1.00	58189.00	166120.00	45028.00	53365.00	78891.00	80744.00	110618.00	1.00	53556.00	91902.00	48491.00	45708.00	38284.00	51860.00	88432.00	25009.00	24446.00	58372.00	60523.00	86087.00	57313.00	129506.00	71729.00
Gln Tyr Phe	1.00	1.00	1.00	1.00	13285.00	10710.00	11677.00	17852.00	17591.00	17503.00	1.00	24234.00	1.00	26181.00	12947.00	14942.00	22731.00	22264.00	13537.00	19160.00	17767.00	23385.00	20464.00	28896.00	23589.00
L-Ascorbic acid-2-glucoside	1.00	40017.00	1.00	13958.00	9561.00	1.00	1.00	1.00	11048.00	25220.00	1.00	1.00	1.00	11721.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9467.00	1.00	1.00
C9 H10 N3 O9	15173.00	22960.00	14385.00	24348.00	22280.00	1.00	17955.00	1.00	20975.00	1.00	22575.00	1.00	1.00	1.00	1.00	1.00	13588.00	1.00	1.00	1.00	1.00	1.00	23348.00	1.00	1.00
Pro Thr Esi- 5.765	1.00	1.00	1.00	83136.00	1.00	1.00	1.00	1.00	1.00	54741.00	1.00	24210.00	1.00	30550.00	1.00	15874.00	21456.00	33866.00	27660.00	16235.00	85326.00	19472.00	135354.00	37179.00	14330.00
4-Methyl-undecanoic acid	8541.00	1.00	10811.00	1.00	10432.00	12817.00	9592.00	10984.00	9520.00	11570.00	8429.00	10157.00	11214.00	10074.00	10170.00	10169.00	11023.00	12135.00	9354.00	9413.00	10963.00	1.00	8634.00	1.00	1.00
C11 H4 O5 S4 Esi- 3.167	25135.00	24764.00	24424.00	34990.00	27098.00	78413.00	22487.00	85486.00	28558.00	98042.00	28558.00	114316.00	37110.00	116955.00	47871.00	127100.00	120975.00	135875.00	100869.00	126253.00	109073.00	145776.00	46663.00	156384.00	144755.00
m-Carboxyphenyl phenylacetamidomethylphosphonate	1.00	1.00	1.00	20126.00	15671.00	1.00	1.00	15381.00	16390.00	14511.00	12593.00	16634.00	1.00	16126.00	1.00	1.00	13603.00	1.00	1.00	14908.00	1.00	18095.00	19621.00	26364.00	13426.00
C13 H N2 O7	1.00	14895.00	1.00	24330.00	1.00	1.00	1.00	12240.00	1.00	15616.00	1.00	18815.00	1.00	16127.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
10-formyldihydrofolate	41998.00	53168.00	33882.00	101233.00	54083.00	39739.00	47374.00	48143.00	49319.00	48795.00	64287.00	48483.00	33381.00	45411.00	36812.00	38230.00	47379.00	50029.00	25339.00	43272.00	32357.00	52594.00	44890.00	52650.00	46832.00
C12 H9 N6 O5 S	1.00	1.00	1.00	10351.00	1.00	1.00	1.00	12877.00	1.00	20614.00	1.00	18260.00	1.00	25414.00	1.00	14985.00	15939.00	17715.00	1.00	15910.00	1.00	19065.00	1.00	24057.00	18800.00
CAY10625 Esi- 1.0890002	48318.00	99358.00	32564.00	190034.00	76538.00	35216.00	33260.00	73662.00	33098.00	51443.00	58377.00	45319.00	38365.00	52336.00	42547.00	39771.00	34069.00	59078.00	1.00	58302.00	50325.00	60588.00	1.00	1.00	66007.00
C7 H10 N3 O5 Esi- 1.8199998	40880.00	35120.00	33665.00	40736.00	55474.00	33706.00	67336.00	32161.00	77923.00	32627.00	34081.00	67034.00	31306.00	39979.00	21888.00	40253.00	30174.00	35911.00	1.00	32634.00	34303.00	37920.00	49804.00	28117.00	36821.00
C14 H2 N O17	1.00	25738.00	1.00	22726.00	1.00	12586.00	1.00	17147.00	1.00	25141.00	1.00	17894.00	1.00	10815.00	1.00	16207.00	12181.00	20045.00	1.00	12996.00	1.00	15369.00	12188.00	15357.00	12027.00
C20 H14 N5	248380.00	891954.00	156852.00	1384512.00	386792.00	209660.00	243275.00	275338.00	126296.00	301494.00	340374.00	358252.00	260835.00	393155.00	170256.00	276887.00	229054.00	337042.00	1.00	270438.00	241009.00	417452.00	519652.00	645698.00	312390.00
C11 H8 N6 O5 S	23732.00	17490.00	20872.00	21383.00	24503.00	20525.00	20091.00	24978.00	25985.00	21686.00	23912.00	23520.00	19035.00	22639.00	20340.00	20750.00	21381.00	21068.00	18199.00	22049.00	20874.00	22413.00	19771.00	22952.00	21155.00
C5 H5 N O6 S	1.00	1.00	10053.00	26026.00	25350.00	1.00	18243.00	9773.00	21937.00	14035.00	13489.00	1.00	1.00	10772.00	1.00	1.00	12306.00	1.00	1.00	1.00	1.00	1.00	14109.00	1.00	1.00
Caryoptin Esi- 1.9280005	12831.00	228725.00	14490.00	27584.00	19272.00	19251.00	11375.00	18022.00	21078.00	14311.00	11942.00	19189.00	11051.00	16760.00	1.00	18795.00	13616.00	16876.00	1.00	17376.00	12139.00	18133.00	17031.00	22461.00	16112.00
His Arg Cys Esi- 1.2799999	22153.00	60949.00	25000.00	158725.00	44139.00	24385.00	19570.00	35867.00	18137.00	36730.00	32211.00	24540.00	17283.00	53433.00	22429.00	36120.00	28422.00	45178.00	1.00	35348.00	15780.00	53862.00	32629.00	51499.00	51450.00
DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]	24224.00	1.00	24392.00	1.00	9557.00	16402.00	22197.00	23754.00	12010.00	11381.00	12222.00	10387.00	13309.00	10557.00	14993.00	18279.00	23007.00	12126.00	15184.00	18964.00	11327.00	14023.00	1.00	1.00	21939.00
4-Phospho-D-erythronate	1.00	1.00	1.00	1.00	18366.00	16718.00	1.00	37486.00	21385.00	20300.00	1.00	42271.00	11550.00	43239.00	13652.00	35728.00	25975.00	25258.00	14369.00	28071.00	14665.00	24301.00	17551.00	23659.00	37694.00
5-Sulfosalicylic acid Esi- 1.4700003	430694.00	562177.00	16909.00	302490.00	884149.00	13631.00	383520.00	129893.00	185983.00	62639.00	129895.00	94131.00	18711.00	239600.00	175214.00	106335.00	459688.00	161643.00	152100.00	96735.00	235521.00	197996.00	299474.00	83091.00	137890.00
(R)-4-Methoxydalbergione	48274.00	270160.00	53419.00	77841.00	121170.00	33462.00	38515.00	70964.00	76910.00	92160.00	47193.00	88019.00	81752.00	59361.00	32976.00	45265.00	74032.00	81306.00	51886.00	56115.00	94872.00	79843.00	148211.00	137343.00	65233.00
6-(Ethylthio)purine	1.00	1.00	1.00	52024.00	23022.00	1.00	15166.00	17383.00	20788.00	16295.00	21298.00	23217.00	1.00	21823.00	1.00	1.00	15429.00	15614.00	1.00	12625.00	1.00	17930.00	26555.00	31301.00	15298.00
C17 H6 O7	1.00	1.00	20768.00	1.00	1.00	1.00	1.00	26496.00	1.00	21044.00	1.00	19994.00	19523.00	1.00	1.00	18409.00	1.00	22636.00	1.00	1.00	1.00	19639.00	1.00	1.00	18892.00
C20 H20 N13 O7	13576.00	1.00	16835.00	1.00	14308.00	1.00	16696.00	1.00	10156.00	1.00	1.00	1.00	14734.00	1.00	16129.00	1.00	11805.00	1.00	20359.00	1.00	15536.00	1.00	11424.00	1.00	1.00
S-(2-Hydroxyethyl)-N-acetyl-L-cysteine	1.00	73221.00	1.00	42527.00	1.00	1.00	14825.00	14413.00	21847.00	16699.00	21299.00	22294.00	1.00	1.00	16574.00	1.00	24779.00	1.00	10761.00	1.00	14894.00	1.00	44793.00	1.00	1.00
C11 H2 O8	1.00	12004.00	1.00	1.00	1.00	1.00	15696.00	1.00	13497.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	24419.00	1.00	18980.00	10534.00	14309.00	10202.00	1.00
C13 H13 O9	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11675.00	1.00	20649.00	1.00	20063.00	1.00	21110.00	1.00	13865.00	13899.00	19269.00	1.00	14804.00	1.00	18016.00	1.00	22475.00	17936.00
C17 H3 N3 O	32773.00	30316.00	29312.00	84673.00	68319.00	60176.00	76937.00	54686.00	22752.00	59684.00	16506.00	79982.00	24210.00	14748.00	34336.00	66673.00	22632.00	38270.00	21578.00	26443.00	20938.00	84683.00	38552.00	52245.00	80667.00
C25 H17 N12	18866.00	1.00	1.00	13693.00	1.00	13571.00	18725.00	20160.00	13043.00	13295.00	11954.00	13249.00	16133.00	13734.00	15913.00	18100.00	19721.00	18138.00	15337.00	19043.00	13185.00	18530.00	1.00	11105.00	19705.00
C4 H5 N4 O6 Esi- 1.5779995	374483.00	312667.00	332326.00	392465.00	304430.00	365179.00	393283.00	360966.00	264695.00	477302.00	274971.00	351743.00	265261.00	350272.00	331970.00	345486.00	445712.00	373867.00	233825.00	374800.00	308007.00	349972.00	189992.00	320507.00	347636.00
Allamandin Esi- 1.111	1.00	240270.00	1.00	123470.00	65751.00	1.00	70890.00	32777.00	50797.00	47937.00	1.00	28839.00	1.00	54101.00	1.00	20019.00	27261.00	41939.00	1.00	116248.00	15631.00	38372.00	72515.00	73495.00	26228.00
Methyl N-(a-methylbutyryl)glycine Esi- 1.4510001	1055166.00	38440.00	690793.00	1842255.00	837151.00	1025961.00	62463.00	30774.00	82201.00	52567.00	31843.00	51710.00	1917478.00	59886.00	55949.00	29366.00	90634.00	48350.00	30332.00	44375.00	44999.00	49216.00	65868.00	98813.00	41636.00
C32 H47 N4 O3	1.00	1.00	1.00	1.00	15043.00	1.00	1.00	12825.00	1.00	25083.00	1.00	1.00	1.00	15557.00	1.00	1.00	14495.00	16939.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
C18 H26 N4 O20	1.00	1.00	1.00	1.00	1.00	1.00	1.00	13571.00	1.00	15877.00	1.00	15430.00	14093.00	19118.00	1.00	11761.00	1.00	15136.00	1.00	14198.00	11284.00	16361.00	20959.00	19976.00	13811.00
Gln Gln Gln	1.00	84627.00	1.00	71571.00	23132.00	1.00	25167.00	1.00	29892.00	19694.00	10738.00	29756.00	1.00	28769.00	1.00	1.00	15611.00	19539.00	1.00	1.00	1.00	1.00	114739.00	50551.00	25510.00
Acenocoumarol	1.00	20089.00	1.00	16759.00	1.00	13032.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	13706.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
8-Demethyltetracenomycin C	19722.00	32832.00	16591.00	47422.00	22468.00	27332.00	19597.00	21050.00	18344.00	18034.00	19317.00	31674.00	1.00	34152.00	22294.00	27470.00	20592.00	31568.00	1.00	23280.00	18877.00	27965.00	14429.00	33356.00	18887.00
Asp Asp Asn	1.00	23969.00	1.00	37362.00	18530.00	1.00	1.00	1.00	1.00	22221.00	1.00	1.00	1.00	22004.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	35811.00	41701.00	1.00
C25 H20 N13 O8	1.00	28259.00	1.00	14828.00	16644.00	1.00	11928.00	14327.00	13407.00	17244.00	1.00	13295.00	1.00	11120.00	1.00	1.00	13288.00	10847.00	1.00	13224.00	1.00	17334.00	24423.00	24942.00	9767.00
2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoic acid Esi- 1.3269998	43136.00	284523.00	23403.00	321520.00	88788.00	48483.00	85938.00	72747.00	99003.00	128517.00	102087.00	45599.00	88403.00	46133.00	67259.00	67793.00	50086.00	98123.00	36310.00	88417.00	77902.00	87636.00	277143.00	62503.00	91355.00
3-Carboxy-4-methyl-2-oxopentanoate Esi- 3.0889995	1.00	133770.00	17323.00	8861.00	32836.00	1.00	22851.00	24805.00	46173.00	32243.00	94526.00	38005.00	18539.00	35866.00	15094.00	22055.00	23867.00	28400.00	1.00	29053.00	63756.00	37451.00	143456.00	76553.00	32145.00
C17 H23 N17 O4	1.00	22040.00	1.00	26926.00	1.00	1.00	1.00	18090.00	1.00	20268.00	1.00	24023.00	1.00	22962.00	1.00	1.00	18322.00	1.00	1.00	15828.00	1.00	19349.00	1.00	25464.00	17257.00
4-amino-pentanoic acid	1.00	15071.00	1.00	23722.00	1.00	1.00	1.00	16385.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	19059.00	1.00	1.00	1.00	1.00
C9 H5 N3 O3	1.00	1.00	1.00	1.00	1.00	1.00	1.00	10215.00	1.00	18210.00	1.00	15934.00	1.00	22305.00	1.00	10277.00	11523.00	16916.00	1.00	12142.00	1.00	16405.00	1.00	23481.00	16853.00
C6 H8 N2 O10	347408.00	498759.00	302820.00	322971.00	347090.00	465064.00	390056.00	458919.00	305313.00	407718.00	336225.00	453767.00	300565.00	454516.00	412399.00	459190.00	440248.00	460672.00	265686.00	442078.00	421792.00	386125.00	610414.00	418867.00	447403.00
Calystegin B2 Esi- 3.014	114884.00	615843.00	134965.00	468541.00	241527.00	128133.00	132241.00	185306.00	193160.00	173583.00	186671.00	177549.00	112769.00	196969.00	119166.00	111865.00	181845.00	187634.00	50555.00	131313.00	132701.00	145473.00	315639.00	335100.00	130475.00
C15 H4 O6	1.00	11530.00	16885.00	16057.00	12730.00	1.00	1.00	15229.00	1.00	15387.00	1.00	14702.00	17690.00	14694.00	1.00	19456.00	19991.00	13666.00	17738.00	14937.00	19227.00	22744.00	17208.00	18442.00	14127.00
C26 H16 O13	12721.00	1.00	15449.00	1.00	19502.00	21092.00	21379.00	21738.00	21103.00	16995.00	18535.00	16623.00	20057.00	17321.00	20544.00	18953.00	20646.00	19930.00	16262.00	20390.00	20094.00	18951.00	1.00	1.00	20010.00
C33 H52 N6 O4 S2	22896.00	1.00	15486.00	1.00	1.00	73886.00	11406.00	13476.00	12408.00	1.00	14151.00	10662.00	118260.00	1.00	18331.00	17382.00	1.00	14498.00	26177.00	14266.00	16813.00	1.00	1.00	1.00	16010.00
C10 H12 N3 O3	35038.00	92987.00	169635.00	1.00	38432.00	156152.00	1.00	181945.00	206303.00	195926.00	235109.00	103398.00	169607.00	40828.00	201975.00	155949.00	214577.00	174842.00	156986.00	183636.00	84681.00	143548.00	65679.00	194993.00	97433.00
7-octenoic acid Esi- 1.2690006 :53	1074766.00	1536952.00	709747.00	1995705.00	914552.00	1044627.00	2602217.00	1383868.00	2425064.00	1997276.00	715223.00	2101747.00	1937327.00	2039205.00	2094886.00	1048603.00	3305256.00	1660897.00	692705.00	1410563.00	899817.00	1735641.00	1293202.00	3287143.00	1383513.00
C22 H19 N O9	10990.00	1.00	12535.00	19971.00	11669.00	11960.00	9905.00	11085.00	11890.00	1.00	10186.00	9484.00	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
GlcCer(d18:0/22:0)	16932.00	1.00	15981.00	16717.00	20277.00	11520.00	13701.00	12532.00	12741.00	1.00	1.00	1.00	1.00	1.00	15121.00	1.00	16769.00	16454.00	1.00	1.00	16104.00	1.00	1.00	1.00	1.00
C25 H14 N13 O7	1.00	11291.00	1.00	23405.00	1.00	1.00	9682.00	9403.00	11964.00	1.00	11350.00	11493.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11986.00	1.00	1.00
C27 H5 N3 O5	1.00	27949.00	12118.00	36900.00	48853.00	1.00	15546.00	1.00	12218.00	16180.00	13056.00	15505.00	1.00	20078.00	1.00	10210.00	13053.00	1.00	14869.00	1.00	27537.00	14848.00	18933.00	27915.00	10087.00
dechloro-Honaucin A Esi- 1.8190001	36605.00	19225.00	43372.00	91029.00	122621.00	30773.00	65087.00	31014.00	81564.00	79701.00	38084.00	41667.00	21769.00	41575.00	22538.00	22949.00	35804.00	36934.00	27883.00	31521.00	44862.00	38663.00	58934.00	47504.00	29807.00
C18 H7 N5 O12	1.00	1.00	1.00	1.00	1.00	1.00	1.00	15207.00	1.00	17598.00	1.00	19299.00	1.00	19350.00	11503.00	18391.00	18154.00	19703.00	1.00	19943.00	11027.00	21630.00	13632.00	20042.00	20204.00
C40 H14 N O2	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	1.00	1.00
C33 H40 N11 O3 S	12547.00	10636.00	15686.00	9058.00	16644.00	16482.00	14562.00	17578.00	23022.00	15375.00	17737.00	16525.00	14067.00	16550.00	11733.00	10160.00	12449.00	14964.00	12850.00	9982.00	16503.00	1.00	1.00	11550.00	1.00
C13 H7 O7 S	1.00	1.00	1.00	26334.00	1.00	1.00	1.00	1.00	1.00	18240.00	1.00	11906.00	1.00	17307.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	14640.00	22393.00	1.00
C27 H42 N5 O8 S	1.00	113106.00	1.00	70673.00	16545.00	1.00	1.00	17743.00	14922.00	19827.00	21827.00	20409.00	1.00	20085.00	1.00	1.00	1.00	19251.00	1.00	1.00	1.00	20682.00	28671.00	43504.00	13820.00
Gefitinib	18304.00	14612.00	30526.00	24851.00	31846.00	20120.00	18447.00	17541.00	23673.00	15274.00	27908.00	15921.00	17493.00	14655.00	16190.00	1.00	13580.00	16977.00	65039.00	13583.00	15711.00	16978.00	1.00	20345.00	13606.00
Dihydrocalythropsin Esi- 1.0930002	20984.00	73318.00	21930.00	29852.00	318550.00	10350.00	65491.00	25196.00	255967.00	33441.00	146652.00	33502.00	13894.00	51219.00	1.00	14699.00	54199.00	17493.00	1.00	14150.00	39954.00	33875.00	105161.00	87885.00	24292.00
C6 H14 O9 S Esi- 1.3639997	32487.00	458448.00	42945.00	43747.00	79753.00	20552.00	12043.00	35319.00	65744.00	16038.00	58600.00	16195.00	24608.00	15466.00	26945.00	20945.00	33768.00	33882.00	1.00	36266.00	28126.00	12434.00	88467.00	95579.00	41408.00
methyl 6,8-epidioxy-5,15-dihydroperoxy-9,11,13-eicosatrienoate	1.00	174233.00	1.00	42144.00	1.00	1.00	1.00	1.00	1.00	20065.00	1.00	25078.00	14051.00	29130.00	1.00	1.00	1.00	1.00	1.00	1.00	48409.00	19572.00	228884.00	48514.00	1.00
C16 H19 N O17	1.00	1.00	1.00	1.00	1.00	1.00	1.00	17264.00	1.00	18903.00	1.00	19735.00	1.00	1.00	1.00	13838.00	15530.00	1.00	1.00	15662.00	1.00	1.00	1.00	1.00	16561.00
Bufexamac	53305.00	200191.00	51112.00	504153.00	96903.00	108008.00	52884.00	123367.00	78426.00	110562.00	65729.00	112569.00	46788.00	111913.00	65654.00	51119.00	90082.00	86061.00	20710.00	73486.00	56968.00	107334.00	100223.00	178834.00	62867.00
C16 H30 N18	18368.00	11736.00	18363.00	12235.00	17351.00	23005.00	17821.00	20348.00	16825.00	16041.00	17848.00	18605.00	20049.00	17565.00	15198.00	19657.00	16028.00	17626.00	15522.00	14580.00	14075.00	16126.00	11745.00	12537.00	15441.00
2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- glucuronide Esi- 2.0600004	39201.00	1.00	43210.00	27506.00	34214.00	49386.00	1.00	43818.00	1.00	52765.00	48637.00	61246.00	40201.00	26408.00	39622.00	50942.00	54987.00	53279.00	44439.00	52978.00	53157.00	37487.00	59785.00	58020.00	57695.00
C12 H28 N4 O10	19835.00	56934.00	22787.00	86637.00	45489.00	21882.00	31439.00	25917.00	30476.00	27000.00	33062.00	28555.00	55792.00	27833.00	16055.00	17104.00	21236.00	26762.00	26084.00	19032.00	15966.00	27715.00	40228.00	47716.00	21078.00
C32 H29 N8 O	68232.00	32530.00	62660.00	43321.00	65366.00	37553.00	66950.00	38014.00	58323.00	40192.00	60605.00	46606.00	65048.00	46845.00	59187.00	46473.00	48065.00	44281.00	35309.00	37070.00	40580.00	40183.00	44419.00	42113.00	43561.00
C8 H10 N5 O5	1.00	25123.00	1.00	20672.00	17539.00	1.00	12327.00	10993.00	14956.00	20652.00	10802.00	14355.00	1.00	17018.00	1.00	1.00	13836.00	13361.00	1.00	10217.00	1.00	12402.00	12044.00	20546.00	13176.00
Ribothymidine Esi- 1.4939996	41116.00	84187.00	46982.00	1.00	89224.00	41777.00	59307.00	50604.00	72262.00	31081.00	69516.00	32605.00	43100.00	39979.00	42402.00	35236.00	56193.00	56316.00	25239.00	52178.00	49073.00	60650.00	53729.00	42198.00	44893.00
C18 H10 N6 O10 Esi- 3.8730004	1.00	1.00	1.00	1.00	1.00	1.00	1.00	18208.00	1.00	19517.00	1.00	17896.00	1.00	1.00	1.00	17135.00	17101.00	15862.00	1.00	16398.00	1.00	18671.00	1.00	1.00	16932.00
Diallyl Trisulfide	52085.00	74511.00	40498.00	89788.00	52947.00	1.00	96163.00	26941.00	66042.00	23746.00	27444.00	61138.00	21943.00	60982.00	1.00	1.00	1.00	1.00	19511.00	40081.00	17676.00	57637.00	46194.00	105314.00	30567.00
C24 H21 N8 O13 Esi- 3.686999	1.00	59165.00	1.00	96882.00	39785.00	10780.00	32869.00	13954.00	27827.00	39776.00	19226.00	57286.00	1.00	51295.00	1.00	16182.00	1.00	1.00	1.00	1.00	1.00	21635.00	67198.00	75513.00	18239.00
Dihydro-beta-Tubaic Acid	24195.00	297322.00	43808.00	63879.00	94303.00	20629.00	16515.00	34291.00	31980.00	56746.00	19237.00	34704.00	25774.00	64373.00	27180.00	1.00	35553.00	51567.00	1.00	41394.00	33800.00	28475.00	448633.00	63116.00	43814.00
C8 H7 N4 O5 S	15845.00	88939.00	1.00	114690.00	30381.00	25977.00	27445.00	38324.00	32213.00	43539.00	31568.00	40541.00	1.00	33300.00	21627.00	21911.00	30948.00	24973.00	1.00	26076.00	21053.00	29440.00	51703.00	58981.00	21946.00
C11 H12 N3 O12 Esi- 1.3790003	17612.00	119079.00	19043.00	107558.00	49488.00	25877.00	38364.00	37973.00	45680.00	47046.00	45989.00	47700.00	16129.00	50065.00	21375.00	28234.00	34357.00	44091.00	1.00	31252.00	26202.00	47426.00	43440.00	70966.00	34047.00
C26 H50 N16 O3 S	19443.00	1.00	17340.00	1.00	10576.00	20684.00	19968.00	14756.00	14370.00	10810.00	18165.00	15170.00	20960.00	10700.00	20423.00	18175.00	13788.00	17050.00	20383.00	12894.00	18161.00	10506.00	1.00	1.00	16103.00
C25 H15 N8 O9	11318.00	1.00	1.00	30037.00	39320.00	17463.00	26216.00	20606.00	1.00	22064.00	1.00	21513.00	1.00	23275.00	15456.00	15890.00	25607.00	22474.00	1.00	15613.00	13771.00	20548.00	1.00	22419.00	18060.00
C10 H6 N6 O2 Esi- 3.2340007	54348.00	1.00	17981.00	39519.00	15142.00	43419.00	50789.00	40132.00	49509.00	35266.00	49511.00	41360.00	18325.00	40788.00	18083.00	40176.00	37453.00	36004.00	42512.00	35022.00	35718.00	38699.00	38101.00	37531.00	38183.00
C11 H4 N2 O12 S	1.00	26189.00	1.00	25970.00	1.00	13657.00	1.00	19460.00	1.00	27679.00	1.00	17745.00	1.00	11434.00	1.00	14935.00	13472.00	20947.00	1.00	14505.00	11405.00	17387.00	13058.00	17110.00	13296.00
C38 H38 N3 O3	1.00	1.00	1.00	1.00	22437.00	1.00	12988.00	10037.00	20134.00	1.00	16868.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	13343.00	1.00
Glucoraphenin Esi- 1.2110002	18766.00	1.00	21127.00	1.00	17982.00	19491.00	1.00	12596.00	1.00	1.00	1.00	1.00	17159.00	1.00	15512.00	17163.00	14068.00	14217.00	1.00	1.00	11095.00	1.00	1.00	1.00	1.00
Artonin S	19829.00	1.00	18168.00	1.00	15746.00	1.00	1.00	16914.00	1.00	20597.00	22349.00	1.00	30585.00	1.00	18401.00	25872.00	16092.00	1.00	1.00	19192.00	1.00	17600.00	1.00	1.00	1.00
C12 H N2 O6 S	1.00	1.00	1.00	14216.00	12692.00	1.00	1.00	1.00	13097.00	13808.00	14679.00	14964.00	1.00	16479.00	1.00	14213.00	1.00	15171.00	1.00	15257.00	1.00	16803.00	1.00	17917.00	14379.00
C15 H13 N8 O10 Esi- 3.1709998	17497.00	1.00	16206.00	1.00	9329.00	43910.00	12654.00	40469.00	12941.00	35133.00	14248.00	37400.00	17391.00	14704.00	16317.00	44771.00	36966.00	37604.00	48701.00	41221.00	38409.00	38598.00	1.00	10528.00	42803.00
C8 H7 N5 O7	20353.00	29059.00	51353.00	79026.00	12380.00	1.00	1.00	19775.00	1.00	1.00	1.00	1.00	11144.00	1.00	21841.00	1.00	43666.00	25432.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
5,6,7,3',4',5'-Hexamethoxyflavanone	1.00	13987.00	1.00	1.00	1.00	1.00	1.00	1.00	16493.00	1.00	13799.00	1.00	1.00	17403.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
7-hydroxy pelargonic acid Esi- 1.2169995	34685.00	30835.00	19753.00	56456.00	34205.00	30814.00	27157.00	42975.00	28185.00	35578.00	25651.00	10241.00	44441.00	45308.00	32000.00	45326.00	14215.00	23322.00	9721.00	40809.00	33615.00	49221.00	31822.00	61547.00	44521.00
C15 H14 N6 O14	1.00	1.00	1.00	1.00	1.00	14159.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	17808.00	1.00	15537.00	13222.00	1.00	14716.00	1.00	1.00	1.00	16924.00
C14 H4 N5	18396.00	31946.00	45621.00	61465.00	19113.00	29021.00	20945.00	23532.00	45908.00	20867.00	21077.00	21108.00	18035.00	16378.00	17881.00	25614.00	18445.00	23790.00	27983.00	26529.00	14588.00	32477.00	17485.00	22927.00	19380.00
Isokobusone	25800.00	75184.00	15684.00	116570.00	28018.00	23422.00	15665.00	40487.00	1.00	38094.00	1.00	1.00	18397.00	52761.00	12840.00	28729.00	41167.00	60679.00	12640.00	32183.00	1.00	36410.00	89982.00	76884.00	35150.00
C14 H4 O4 S2 Esi- 3.1790006	40233.00	1.00	37893.00	24064.00	35841.00	35846.00	35826.00	31876.00	30830.00	26929.00	34235.00	30595.00	49387.00	32234.00	46384.00	40175.00	30763.00	31100.00	35033.00	35189.00	20643.00	29269.00	17192.00	29192.00	33890.00
C21 H20 N16 O8	21303.00	26541.00	19725.00	30995.00	16759.00	17989.00	14071.00	20584.00	20068.00	15821.00	22266.00	16598.00	19163.00	17096.00	18431.00	14760.00	18006.00	16666.00	18132.00	14949.00	22877.00	1.00	22980.00	24953.00	14682.00
C18 H12 N12 O11 S	12513.00	1.00	12966.00	1.00	15282.00	18028.00	16874.00	14923.00	16080.00	1.00	1.00	1.00	16570.00	1.00	16951.00	16754.00	15746.00	13886.00	14293.00	16733.00	17061.00	14618.00	1.00	1.00	15081.00
N-(2,3-Dihydroxybenzoyl)-L-serine	1.00	44801.00	1.00	17007.00	10332.00	1.00	1.00	15564.00	10532.00	16654.00	10973.00	20692.00	1.00	19947.00	1.00	12271.00	18200.00	18422.00	1.00	17594.00	12261.00	22379.00	14146.00	22337.00	19932.00
C21 H25 N10 O16	10324.00	1.00	19871.00	12801.00	13920.00	11322.00	9749.00	14260.00	15286.00	9170.00	1.00	9947.00	8998.00	13492.00	1.00	18542.00	11881.00	11448.00	1.00	11324.00	9924.00	20115.00	1.00	1.00	11364.00
C12 H6 N3 O6	30632.00	209280.00	26039.00	88792.00	34464.00	33885.00	1.00	43042.00	83428.00	43589.00	1.00	151347.00	37184.00	196688.00	39510.00	29106.00	55960.00	29518.00	73402.00	44277.00	46763.00	136942.00	149941.00	701018.00	122642.00
C35 H20 N2 O	1.00	1.00	1.00	1.00	10633.00	1.00	1.00	24021.00	1.00	21472.00	1.00	16399.00	1.00	1.00	1.00	12811.00	12506.00	1.00	1.00	10112.00	9945.00	16941.00	12446.00	12132.00	11887.00
C18 H4 N2 O12	1.00	1.00	1.00	1.00	1.00	1.00	10754.00	1.00	1.00	1.00	1.00	10141.00	1.00	1.00	11089.00	1.00	17847.00	1.00	16865.00	1.00	15704.00	1.00	13089.00	11204.00	1.00
C13 H4 N O6	38379.00	16794.00	55362.00	19200.00	110958.00	36192.00	86176.00	73782.00	117780.00	9214.00	142570.00	9407.00	33224.00	102441.00	42660.00	50190.00	67513.00	74918.00	36610.00	69127.00	67828.00	9472.00	134964.00	12435.00	68772.00
Apigenin 7-glucuronide-4'-(6''-malonylglucoside)	1.00	1.00	1.00	1.00	16346.00	18506.00	17247.00	18851.00	19528.00	18056.00	18104.00	18463.00	14442.00	18008.00	15042.00	12258.00	16448.00	16437.00	1.00	15133.00	15031.00	15800.00	14370.00	12732.00	16988.00
C24 H13 N12	24561.00	15811.00	45117.00	26730.00	18843.00	46433.00	20568.00	18450.00	59077.00	16219.00	27310.00	14980.00	40426.00	15826.00	38207.00	23392.00	37762.00	17996.00	25627.00	21840.00	37343.00	17664.00	35637.00	13692.00	17196.00
C14 H4 O4 S2 Esi- 3.1780007	40233.00	1.00	38160.00	28076.00	38647.00	36177.00	36535.00	33693.00	32511.00	28912.00	35410.00	33186.00	50289.00	35371.00	47122.00	40997.00	32859.00	33071.00	35033.00	37173.00	22792.00	32560.00	20892.00	36341.00	36084.00
C21 H36 N15 O11	20376.00	1.00	19604.00	1.00	10175.00	15153.00	14804.00	15611.00	14701.00	12129.00	13838.00	11472.00	13445.00	9861.00	11901.00	10875.00	12456.00	10651.00	14624.00	15205.00	13967.00	12682.00	1.00	1.00	12292.00
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate Esi- 1.122	193413.00	293439.00	214199.00	394712.00	134726.00	111183.00	35531.00	153951.00	132576.00	129811.00	131631.00	132215.00	75259.00	137314.00	75606.00	80021.00	133021.00	133097.00	76220.00	162048.00	86742.00	204352.00	188203.00	233744.00	160050.00
Dihydrocalythropsin Esi- 1.2280003	165214.00	156187.00	100173.00	151431.00	289887.00	1.00	94274.00	23238.00	72024.00	37276.00	36311.00	68158.00	1.00	48575.00	1.00	18640.00	24153.00	42491.00	1.00	23052.00	18637.00	49760.00	129432.00	82463.00	28625.00
C23 H18 N3 O18 S	1.00	15736.00	1.00	13839.00	1.00	1.00	10568.00	1.00	1.00	11023.00	12199.00	11033.00	1.00	13820.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	10901.00	1.00	13526.00	1.00
C18 H7 N5 O2	38427.00	42723.00	39943.00	40396.00	52431.00	33121.00	78991.00	30862.00	58220.00	33736.00	43056.00	36484.00	38565.00	37501.00	37822.00	34080.00	34025.00	32362.00	28747.00	33070.00	33040.00	33838.00	38659.00	35473.00	32685.00
7a-Hydroxy-O-carbamoyl-deacetylcephalosporin C	1.00	1.00	1.00	1.00	11384.00	15378.00	11620.00	15545.00	13870.00	1.00	12891.00	1.00	11892.00	14448.00	12191.00	1.00	12589.00	14177.00	1.00	12818.00	1.00	14850.00	1.00	1.00	12872.00
C9 H15 O10 S Esi- 3.1399996	13224.00	55967.00	14988.00	24625.00	9226.00	18973.00	14888.00	30117.00	13635.00	13178.00	14680.00	12150.00	53176.00	73118.00	13145.00	16388.00	61731.00	14666.00	20511.00	16471.00	13664.00	13904.00	98343.00	92576.00	54225.00
4''''-Acetylsagittatin A	13276.00	1.00	1.00	1.00	1.00	20457.00	16405.00	17997.00	11546.00	17740.00	1.00	17772.00	1.00	15530.00	16540.00	17797.00	17587.00	18115.00	1.00	17503.00	15285.00	18132.00	1.00	17617.00	18947.00
C21 H N2 O15	1.00	12226.00	9696.00	1.00	10922.00	9114.00	12278.00	9440.00	12137.00	11823.00	10966.00	10921.00	9785.00	13189.00	11043.00	14944.00	11945.00	16799.00	14428.00	12116.00	18559.00	11804.00	14145.00	10116.00	14692.00
C16 H14 N5 O6	1.00	40432.00	15311.00	167433.00	38554.00	23151.00	22232.00	53562.00	21228.00	92835.00	27405.00	133397.00	1.00	106368.00	1.00	46470.00	35239.00	38597.00	1.00	27591.00	24013.00	87570.00	105041.00	169099.00	65104.00
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate Esi- 2.6899996	1.00	381429.00	1.00	145758.00	50726.00	1.00	29232.00	35919.00	29873.00	43507.00	1.00	51915.00	1.00	18873.00	1.00	15231.00	45398.00	32592.00	1.00	17174.00	21123.00	59242.00	174438.00	108025.00	27448.00
C20 H3 O4	1.00	1.00	1.00	1.00	1.00	1.00	15196.00	1.00	12935.00	1.00	1.00	11499.00	12794.00	11162.00	14030.00	1.00	17498.00	11328.00	1.00	11268.00	1.00	1.00	1.00	13840.00	1.00
C9 H6 N3 O6 S Esi- 1.104 :57	48004.00	127928.00	50648.00	121346.00	83833.00	38868.00	67409.00	55630.00	83076.00	71421.00	109878.00	81027.00	50487.00	93429.00	48195.00	46435.00	85437.00	57293.00	29456.00	45489.00	46896.00	73014.00	67864.00	66987.00	53597.00
4-hydroxy Nonenal Esi- 1.1910002	56891.00	168244.00	30098.00	316841.00	74921.00	22693.00	75804.00	59408.00	36565.00	74531.00	69962.00	97137.00	38999.00	106355.00	35404.00	56228.00	34568.00	73342.00	16423.00	63324.00	55564.00	92630.00	121855.00	245757.00	71861.00
C30 H N2 O6 S	1.00	12041.00	1.00	12631.00	1.00	13878.00	1.00	14026.00	1.00	13973.00	1.00	12881.00	10323.00	12115.00	10006.00	9347.00	12015.00	10741.00	1.00	11129.00	1.00	11139.00	1.00	12000.00	12548.00
C5 H4 O6 S Esi- 0.757	732366.00	57457.00	39810.00	14453.00	23664.00	49041.00	48796.00	91237.00	2297564.00	85311.00	584987.00	110052.00	77582.00	103158.00	24893.00	59485.00	15274.00	20045.00	35128.00	82688.00	16700.00	107358.00	45312.00	170423.00	80099.00
5(S),6(R)-7-trihydroxymethyl Heptanoate Esi- 2.035	21984.00	105076.00	27443.00	67068.00	49051.00	15849.00	24747.00	28105.00	33447.00	54923.00	27024.00	53096.00	1.00	53580.00	28310.00	22199.00	75924.00	37586.00	1.00	31238.00	34239.00	38088.00	90948.00	61061.00	29609.00
3-tert-Butyl-5-methylcatechol Esi- 1.4449998	374491.00	1.00	204682.00	1.00	343886.00	172483.00	167325.00	135598.00	216946.00	153583.00	74360.00	107452.00	340931.00	100768.00	338408.00	122883.00	328349.00	228251.00	144981.00	112843.00	164074.00	113236.00	237840.00	133660.00	93890.00
C32 H19 N2 O2 S	15113.00	9339.00	1.00	10627.00	12063.00	10084.00	14170.00	15290.00	11637.00	11986.00	11518.00	12435.00	12648.00	12063.00	11667.00	11871.00	17063.00	14158.00	11017.00	14701.00	11711.00	16512.00	1.00	11838.00	16685.00
C17 H20 N O21	1.00	1.00	1.00	1.00	1.00	11337.00	1.00	12078.00	1.00	11541.00	1.00	11297.00	1.00	11829.00	1.00	10752.00	11904.00	14868.00	1.00	1.00	1.00	11925.00	1.00	10626.00	11408.00
5,7,3',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone 3'-glucoside	1.00	1.00	1.00	26514.00	17752.00	1.00	1.00	1.00	1.00	14435.00	1.00	14262.00	1.00	15716.00	1.00	13573.00	1.00	15697.00	1.00	15408.00	1.00	17192.00	1.00	17270.00	13923.00
Pseudorhodomyrtoxin Esi- 1.0890002	13955.00	67721.00	12369.00	57376.00	59790.00	36453.00	42758.00	47854.00	44311.00	17828.00	45287.00	19699.00	1.00	52730.00	1.00	15484.00	31682.00	17396.00	1.00	42459.00	1.00	56125.00	69606.00	85095.00	15906.00
C5 H6 N2 O8 S	8771.00	61169.00	1.00	17669.00	20780.00	1.00	18621.00	9709.00	24390.00	10427.00	35723.00	11617.00	11481.00	12529.00	18611.00	1.00	8307.00	1.00	11278.00	1.00	9585.00	9679.00	11628.00	12715.00	1.00
C12 H3 N2 S3 Esi- 1.2319999	31221.00	50480.00	21790.00	50205.00	37410.00	24790.00	28925.00	36278.00	33327.00	35299.00	33449.00	38478.00	27020.00	35838.00	32025.00	31753.00	48089.00	28559.00	37368.00	26026.00	44931.00	32123.00	48284.00	31127.00	28205.00
5-aminosalicyluric acid Esi- 6.0989995	18674.00	398611.00	22108.00	147539.00	91546.00	17918.00	82543.00	29633.00	103408.00	44641.00	82140.00	34253.00	19207.00	36682.00	26772.00	1.00	60074.00	22645.00	19099.00	18582.00	60772.00	27371.00	230139.00	49792.00	22566.00
Corey PG-Lactone Diol Esi- 1.2159997	62243.00	229778.00	55390.00	321418.00	182160.00	44194.00	182669.00	82402.00	242745.00	66138.00	118551.00	90950.00	177288.00	87408.00	151924.00	75897.00	50987.00	135288.00	73068.00	119072.00	71325.00	141777.00	217422.00	213149.00	71988.00
C20 H38 N10	11244.00	1.00	13482.00	1.00	1.00	1.00	12250.00	10823.00	1.00	9292.00	1.00	1.00	1.00	8833.00	1.00	1.00	10271.00	9066.00	1.00	11019.00	1.00	1.00	1.00	1.00	11686.00
C10 H14 N4	27475.00	1.00	25474.00	75228.00	21827.00	30044.00	79830.00	43610.00	24622.00	15774.00	36505.00	18697.00	42728.00	21986.00	39754.00	40336.00	21944.00	17490.00	22449.00	15383.00	23875.00	20674.00	17087.00	43134.00	15079.00
C13 H4 O8 Esi- 0.8239999	23681.00	13599.00	43827.00	27785.00	15493.00	11700.00	16239.00	37702.00	13340.00	28932.00	22334.00	36804.00	1.00	40473.00	20491.00	32382.00	40111.00	23892.00	35430.00	38276.00	28960.00	48993.00	17841.00	41577.00	49564.00
C13 H4 N O4 S2	97654.00	85848.00	81780.00	28410.00	61817.00	32859.00	113034.00	98361.00	113602.00	100904.00	57923.00	99762.00	52700.00	51356.00	54124.00	61543.00	55657.00	61772.00	37180.00	40944.00	52296.00	135925.00	46365.00	71057.00	104693.00
(R)-4-Methoxydalbergione Esi- 2.035	47232.00	50811.00	52689.00	52601.00	119910.00	1.00	64709.00	34044.00	28675.00	49795.00	52550.00	56970.00	42533.00	37791.00	28408.00	1.00	32963.00	40090.00	34806.00	31338.00	69106.00	30604.00	88379.00	73218.00	34773.00
C27 H15 N10 O10 Esi- 3.2149985	10706.00	1.00	9571.00	1.00	15724.00	41730.00	17354.00	40369.00	13081.00	37022.00	13973.00	14247.00	10494.00	9661.00	10795.00	38425.00	9856.00	38848.00	41547.00	38874.00	38775.00	33550.00	11051.00	12494.00	37396.00
MID42329:(22S)-1?,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin D3 / (22S)-1?,22,2	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	12744.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
C35 H9 N9 O	1.00	11562.00	1.00	14093.00	12052.00	1.00	1.00	11085.00	1.00	13833.00	9529.00	13471.00	1.00	11593.00	1.00	1.00	1.00	11705.00	1.00	9785.00	1.00	14369.00	1.00	16038.00	10080.00
C37 H11 N6 O	1.00	1.00	14956.00	14508.00	16773.00	16175.00	12629.00	16361.00	1.00	13878.00	1.00	11412.00	1.00	1.00	10778.00	1.00	1.00	12310.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
Patuletin 3-(4''-acetylrhamnoside)-7-(3'''-acetylrhamnoside)	1.00	1.00	1.00	1.00	1.00	1.00	1.00	25983.00	1.00	44283.00	1.00	49205.00	1.00	69884.00	1.00	22893.00	1.00	49478.00	1.00	36800.00	1.00	61365.00	1.00	205519.00	46979.00
C7 H7 N O5 S	1.00	171995.00	17041.00	101449.00	27769.00	10867.00	21627.00	30365.00	22790.00	38140.00	19373.00	41441.00	16724.00	45317.00	134419.00	20744.00	564781.00	25909.00	38218.00	22842.00	33137.00	33106.00	52327.00	45619.00	31651.00
Dodecanoic acid, 11-hydroxy-, (R)-	1.00	9897.00	10877.00	1.00	1.00	1.00	11918.00	12986.00	1.00	1.00	14817.00	1.00	10238.00	1.00	1.00	11208.00	1.00	11369.00	1.00	10102.00	13124.00	9276.00	1.00	12381.00	1.00
C7 H10 N3 O5 Esi- 1.8199998 :59	41976.00	35858.00	58217.00	43209.00	50921.00	32501.00	61087.00	32161.00	77940.00	32740.00	36010.00	40353.00	31173.00	39907.00	22153.00	38947.00	30154.00	38575.00	1.00	32970.00	35018.00	38172.00	51835.00	38234.00	35521.00
6-hydroxy-nonanoic acid	32938.00	1.00	35855.00	35191.00	22880.00	28244.00	23762.00	13903.00	21308.00	26151.00	13426.00	31837.00	42365.00	26270.00	31258.00	36219.00	15657.00	20989.00	9541.00	32463.00	29519.00	34885.00	1.00	35420.00	31338.00
C13 H2 N3 O7	1.00	45001.00	1.00	49151.00	11524.00	27423.00	1.00	56041.00	1.00	1.00	1.00	15014.00	1.00	32424.00	15124.00	21223.00	48698.00	12887.00	11998.00	25781.00	19109.00	43691.00	33314.00	24036.00	36837.00
C26 H18 N5	1.00	62824.00	1.00	1.00	1.00	1.00	1.00	1.00	15117.00	20387.00	10211.00	11129.00	1.00	17701.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9274.00	1.00	13045.00	1.00
cortisol 21-sulfate Esi- 0.97299975	1.00	55149.00	9899.00	72758.00	13063.00	11424.00	1.00	15964.00	1.00	15004.00	12099.00	1.00	1.00	20255.00	1.00	10985.00	10966.00	13903.00	1.00	13009.00	1.00	15416.00	1.00	20763.00	15730.00
C6 H O7 S3 Esi- 0.8390001	1.00	62883.00	1.00	70252.00	25531.00	28812.00	20194.00	34432.00	19727.00	46026.00	1.00	43686.00	20784.00	41779.00	22758.00	29944.00	35453.00	44923.00	1.00	42436.00	32155.00	46299.00	54101.00	58105.00	38114.00
C26 H24 N14 O8	1.00	46427.00	1.00	100649.00	23041.00	1.00	1.00	22149.00	1.00	12050.00	1.00	19444.00	1.00	17070.00	1.00	1.00	23124.00	1.00	1.00	1.00	1.00	27185.00	41354.00	44406.00	14028.00
C9 H16 N3 O5 S Esi- 0.98500025	28205.00	267889.00	40204.00	213093.00	103383.00	31274.00	58608.00	62119.00	73609.00	66622.00	62314.00	72152.00	25269.00	61356.00	40725.00	33033.00	58053.00	55547.00	19334.00	40810.00	50712.00	64498.00	130734.00	163527.00	49570.00
11-undecanolactone Esi- 1.3160003 :60	67244.00	91035.00	52031.00	254825.00	88578.00	128212.00	74085.00	147826.00	114281.00	201405.00	62017.00	186360.00	76161.00	191824.00	1.00	124614.00	186925.00	200295.00	1.00	145618.00	1.00	168752.00	78618.00	214543.00	140707.00
C23 H26 N22 O5 S Esi- 1.5670004	46187.00	32385.00	36889.00	47283.00	42479.00	54736.00	50153.00	56037.00	37354.00	60544.00	39658.00	54148.00	35082.00	54069.00	44518.00	52804.00	52877.00	55730.00	30700.00	48530.00	44299.00	53741.00	31259.00	53326.00	52964.00
C18 H10 N6 O8 Esi- 3.1689992 :61	20317.00	12437.00	20245.00	15532.00	15176.00	63645.00	15598.00	69479.00	16776.00	67869.00	17367.00	62789.00	19337.00	21210.00	21779.00	66399.00	20373.00	67553.00	59966.00	60423.00	65590.00	62849.00	14811.00	18544.00	29799.00
2-Thiopheneacetic acid, 5-(hydroxyphenylmethyl)-?-methyl-	1.00	1.00	1.00	342531.00	36732.00	1.00	1.00	13174.00	18911.00	96666.00	1.00	19500.00	1.00	36458.00	1.00	1.00	16184.00	15111.00	1.00	1.00	1.00	16733.00	100482.00	67815.00	1.00
3,5-Di-O-methyl-8-prenylafzelechin-4beta-ol	154868.00	560554.00	164192.00	710751.00	316313.00	142153.00	205946.00	189933.00	229093.00	213117.00	260791.00	237430.00	118427.00	231646.00	126990.00	127748.00	158287.00	195734.00	64510.00	155652.00	123506.00	226531.00	350056.00	388388.00	170511.00
C13 H8 N8 O3 S	170768.00	1.00	258198.00	1.00	623019.00	464219.00	279660.00	687773.00	717889.00	830301.00	297364.00	637991.00	427265.00	646212.00	283491.00	373611.00	486024.00	744673.00	77963.00	450545.00	397965.00	621762.00	233859.00	849285.00	198635.00
2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- glucuronide Esi- 2.0649996	39264.00	1.00	45035.00	34064.00	46328.00	48685.00	16756.00	55845.00	21152.00	55762.00	47645.00	52608.00	39113.00	27697.00	39056.00	46859.00	48538.00	54700.00	39175.00	49462.00	49200.00	51179.00	54612.00	53011.00	51503.00
C21 H8 N2 O11 S2	1.00	8929.00	1.00	1.00	1.00	1.00	1.00	1.00	10001.00	9084.00	9791.00	9069.00	1.00	9916.00	1.00	10904.00	9163.00	10562.00	1.00	9307.00	1.00	9572.00	1.00	1.00	9149.00
Ripazepam Esi- 1.4290005	52168.00	154907.00	49585.00	159712.00	23727.00	35231.00	88272.00	62619.00	27464.00	74911.00	103296.00	94232.00	20224.00	103825.00	56234.00	57158.00	92057.00	91536.00	39544.00	70570.00	61746.00	94215.00	80157.00	149424.00	86171.00
C30 H33 N4 O4	12273.00	1.00	10080.00	17995.00	1.00	1.00	9245.00	9883.00	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
Icaritin 3-rhamnoside Esi- 1.4370002	32508.00	11965.00	38648.00	28905.00	30964.00	48699.00	36365.00	33125.00	27405.00	39863.00	29536.00	40654.00	27311.00	36696.00	37253.00	41715.00	41483.00	62545.00	20169.00	37389.00	37349.00	43731.00	17285.00	36521.00	42598.00
C35 H17 N2 O3	14202.00	1.00	10500.00	11196.00	12306.00	23929.00	10996.00	11985.00	13639.00	11378.00	14534.00	14083.00	10759.00	13146.00	13285.00	12967.00	12407.00	15939.00	19865.00	51379.00	12927.00	12040.00	19621.00	18442.00	14855.00
C23 H30 N20 O8 Esi- 3.2070005	38420.00	1.00	34137.00	1.00	16835.00	21409.00	29989.00	21743.00	30356.00	20548.00	30471.00	23026.00	35575.00	24791.00	32184.00	25891.00	26450.00	20352.00	21880.00	19558.00	23144.00	22279.00	1.00	18128.00	25305.00
C36 H45 N8	1.00	1.00	1.00	9632.00	1.00	1.00	1.00	1.00	1.00	11766.00	11718.00	11240.00	1.00	10510.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9775.00	9883.00	12186.00	1.00
C4 H2 N3 O S3 Esi- 5.613999	22467.00	28941.00	23375.00	1.00	1.00	18204.00	23344.00	1.00	18971.00	1.00	21120.00	1.00	17262.00	20993.00	17250.00	1.00	1.00	1.00	20795.00	1.00	1.00	1.00	15483.00	1.00	1.00
C11 H O7 S2 Esi- 1.4879999	33948.00	15309.00	16515.00	13632.00	29767.00	27765.00	20195.00	27460.00	23107.00	31280.00	23753.00	37596.00	29975.00	38969.00	28547.00	46858.00	22646.00	41384.00	33652.00	39268.00	29774.00	48481.00	23067.00	40981.00	45956.00
C31 H34 N O6	19462.00	175442.00	29677.00	100895.00	49759.00	1.00	35034.00	1.00	48988.00	21494.00	59268.00	24204.00	20497.00	31656.00	16286.00	1.00	19839.00	15197.00	1.00	1.00	13486.00	19097.00	67485.00	48287.00	13867.00
C31 H6 N3	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	14285.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
C12 H6 N3 O15 Esi- 0.7239998	34212.00	13820.00	51336.00	28930.00	66882.00	1.00	72174.00	1.00	60903.00	22018.00	27749.00	18555.00	1.00	16043.00	17081.00	23789.00	19740.00	22470.00	47445.00	25520.00	59609.00	31724.00	49088.00	23759.00	15889.00
C15 H2 N O5 Esi- 0.824	23227.00	10637.00	9316.00	25101.00	12914.00	1.00	9998.00	1.00	11005.00	10363.00	23910.00	37776.00	1.00	34553.00	1.00	1.00	13575.00	1.00	21904.00	1.00	10307.00	18743.00	30213.00	32143.00	20977.00
N6-Acetyl-LL-2,6-diaminoheptanedioate Esi- 6.2659993	1.00	73054.00	1.00	23168.00	13669.00	1.00	1.00	1.00	16311.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	55975.00	1.00	1.00	1.00	15654.00	18368.00	1.00
3-Sulfodeoxycholic acid Esi- 1.0559999	30272.00	55837.00	24523.00	92334.00	38184.00	21503.00	26586.00	28721.00	32988.00	32011.00	20123.00	37697.00	1.00	28009.00	1.00	1.00	17390.00	1.00	1.00	1.00	16830.00	17192.00	48775.00	39058.00	1.00
C20 H4 N6 O4	1.00	21008.00	12919.00	21737.00	44365.00	38738.00	17728.00	25451.00	1.00	15268.00	11996.00	18483.00	1.00	1.00	30747.00	55895.00	39759.00	49672.00	1.00	1.00	1.00	13850.00	12430.00	15114.00	1.00
C47 H20 N4 O	12242.00	9355.00	16798.00	15302.00	10975.00	1.00	1.00	15158.00	12245.00	9963.00	16913.00	9985.00	13200.00	11627.00	1.00	12137.00	15983.00	1.00	16930.00	1.00	1.00	15392.00	1.00	1.00	1.00
C11 H7 N5 S	1.00	259722.00	1.00	114015.00	19173.00	1.00	69880.00	1.00	50875.00	54825.00	29674.00	82463.00	1.00	45671.00	1.00	1.00	1.00	1.00	119367.00	66021.00	46707.00	31211.00	163405.00	133427.00	75059.00
C12 H20 N2 O4 Esi- 5.216002 :63	14338.00	189788.00	11338.00	148245.00	19614.00	1.00	30257.00	11932.00	35402.00	13610.00	66814.00	14893.00	10032.00	14922.00	13761.00	1.00	16576.00	11768.00	1.00	1.00	13280.00	17873.00	59692.00	35323.00	1.00
Chitobiose	23633.00	58812.00	22063.00	1.00	1.00	21527.00	19680.00	17876.00	23112.00	1.00	22972.00	1.00	15124.00	33108.00	21243.00	18642.00	14257.00	1.00	21263.00	1.00	1.00	1.00	10841.00	1.00	22580.00
Aureothin	54719.00	19477.00	63168.00	23667.00	25066.00	56629.00	54474.00	32872.00	32664.00	34007.00	64527.00	29064.00	42825.00	37239.00	48931.00	44788.00	41693.00	33286.00	86634.00	38718.00	55981.00	25638.00	21411.00	16627.00	34869.00
C22 H16 N15 O11	13768.00	1.00	11411.00	1.00	1.00	24962.00	12985.00	22163.00	12086.00	1.00	1.00	1.00	13041.00	10287.00	11944.00	21525.00	14763.00	17130.00	30195.00	23214.00	1.00	18986.00	1.00	1.00	19620.00
Valeroyl Salicylate	32279.00	92754.00	27126.00	138203.00	61507.00	11967.00	54179.00	16595.00	70918.00	54268.00	49766.00	53725.00	15193.00	38533.00	16079.00	15907.00	51273.00	44664.00	37082.00	34083.00	90776.00	48123.00	113597.00	74201.00	25538.00
11-beta-hydroxyandrosterone-3-glucuronide Esi- 5.0709996	16492.00	149222.00	20394.00	124972.00	37695.00	16733.00	19841.00	23485.00	30872.00	28365.00	35118.00	35117.00	1.00	44671.00	16312.00	24052.00	25503.00	31012.00	1.00	21387.00	26718.00	32992.00	91157.00	70258.00	34566.00
3?-Hydroxy-3-Deoxyangolensic Acid Methyl Ester	25779.00	45753.00	20164.00	72172.00	29963.00	18336.00	22762.00	23564.00	27876.00	25944.00	17261.00	30647.00	1.00	24242.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	39826.00	31465.00	1.00
C15 H13 N8 O10 Esi- 3.1709998 :64	17497.00	1.00	16281.00	1.00	9329.00	43910.00	12654.00	40469.00	12870.00	35133.00	14248.00	37400.00	17391.00	14704.00	16317.00	44771.00	36966.00	37604.00	48701.00	41221.00	38409.00	38598.00	1.00	10528.00	42803.00
C17 H8 N8 O3 Esi- 1.0650003 :65	50301.00	52998.00	55257.00	54445.00	54640.00	54165.00	54260.00	43204.00	58321.00	49475.00	69624.00	58159.00	55770.00	50584.00	46474.00	65037.00	67266.00	55499.00	63736.00	50379.00	61901.00	72874.00	57193.00	53019.00	47987.00
C6 H8 O10 S	1.00	941548.00	1.00	738744.00	72253.00	1.00	224564.00	1.00	177671.00	61576.00	355875.00	71288.00	1.00	205008.00	1.00	1.00	1.00	1.00	45364.00	49319.00	1.00	1.00	746655.00	161546.00	62340.00
C6 H4 N	1.00	2589974.00	1.00	1140925.00	1.00	1.00	1.00	924929.00	1.00	702828.00	1.00	1230336.00	1.00	1400502.00	1.00	1.00	918128.00	976970.00	1.00	820413.00	1.00	1.00	1237503.00	1854504.00	951153.00
Isovalerylalanine Esi- 2.746	1.00	1.00	1.00	955058.00	1.00	1.00	1.00	1794838.00	1.00	1001014.00	1.00	1150561.00	1.00	1.00	1.00	1.00	1.00	2652891.00	1.00	1.00	1.00	4246154.00	4109519.00	1213707.00	5152585.00
C7 H4 N O4 Esi- 2.1077	48828.00	222441.00	95749.00	116659.00	61325.00	1.00	71567.00	1.00	70767.00	1.00	56264.00	78761.00	77239.00	1.00	99345.00	60915.00	150160.00	86466.00	63052.00	48866.00	1.00	56598.00	71476.00	79828.00	71357.00
Cys Glu Cys	1.00	216360.00	1.00	258239.00	385056.00	1.00	841416.00	1.00	324946.00	58574.00	689712.00	57529.00	1.00	143905.00	1.00	1.00	1.00	1.00	79720.00	28703.00	125710.00	1.00	623418.00	34067.00	25501.00
Lys Lys Thr	1.00	104473.00	1.00	1.00	131893.00	156697.00	1.00	1.00	139562.00	112750.00	129583.00	121518.00	98698.00	107887.00	110252.00	76479.00	1.00	116222.00	110936.00	1.00	115337.00	1.00	78486.00	124624.00	1.00
Anisatin	1.00	25998.00	1.00	120248.00	1.00	39587.00	189249.00	68325.00	288911.00	179378.00	69322.00	227030.00	40388.00	181617.00	55968.00	67596.00	161516.00	70839.00	22805.00	169267.00	65767.00	149768.00	61405.00	168804.00	117049.00
C11 H22 N3 O7 S	24404.00	201991.00	29774.00	33461.00	1.00	1.00	1.00	20573.00	21145.00	33509.00	1.00	20339.00	1.00	21092.00	1.00	1.00	21781.00	17260.00	1.00	12993.00	1.00	24448.00	1.00	45881.00	18792.00
2-Hydroxybutane-1,2,3-tricarboxylate	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	150693.00	1.00	38236.00	1.00	125568.00	1.00	1.00	1.00	1.00	1.00	33404.00	1.00	67115.00	86674.00	178210.00	47779.00
Patuletin 3-(4''-acetylrhamnoside)-7-(3'''-acetylrhamnoside) Esi- 1.3579999	1.00	1.00	1.00	1.00	1.00	1.00	1.00	19483.00	1.00	33300.00	1.00	36331.00	1.00	53269.00	1.00	17389.00	1.00	37839.00	1.00	27455.00	1.00	44538.00	1.00	155598.00	34876.00
Aconitine	1.00	25189.00	1.00	125466.00	1.00	1.00	1.00	11139.00	1.00	19933.00	1.00	24836.00	1.00	24538.00	1.00	1.00	11576.00	1.00	1.00	1.00	1.00	17354.00	40716.00	60982.00	1.00
C8 H12 N3 O4	1.00	1.00	22264.00	1.00	1.00	29131.00	1.00	50842.00	41413.00	75139.00	1.00	76675.00	53360.00	93474.00	67127.00	41098.00	123853.00	70947.00	1.00	45368.00	19878.00	37415.00	1.00	136273.00	48655.00
2-Naphthylamine Esi- 2.7059996	1.00	83083.00	1.00	106935.00	17861.00	1.00	1.00	22810.00	16240.00	21379.00	14297.00	26677.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	17967.00	49530.00	43370.00	1.00
C29 H14 N16 O2	1.00	28106.00	1.00	90483.00	1.00	1.00	1.00	1.00	1.00	14234.00	1.00	15739.00	1.00	21895.00	1.00	1.00	1.00	15371.00	1.00	1.00	1.00	25634.00	1.00	80752.00	12152.00
C17 H4 N3 O20	28881.00	1.00	30388.00	1.00	14884.00	1.00	54147.00	1.00	82377.00	1.00	1.00	1.00	30177.00	29601.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	18153.00	20174.00	1.00
C14 H9 N8 O5	1.00	56123.00	1.00	46315.00	20162.00	1.00	31084.00	1.00	17039.00	15409.00	37071.00	14409.00	1.00	30730.00	1.00	1.00	1.00	1.00	1.00	1.00	17553.00	1.00	102281.00	16716.00	1.00
C23 H20 N14 O8	1.00	33182.00	1.00	83518.00	20749.00	1.00	1.00	1.00	1.00	11467.00	1.00	13902.00	1.00	18032.00	1.00	1.00	1.00	11718.00	1.00	1.00	1.00	17952.00	1.00	68402.00	1.00
C10 H8 N4 O8	1.00	43661.00	1.00	79078.00	1.00	1.00	15881.00	1.00	1.00	19758.00	14333.00	14330.00	1.00	20106.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	15876.00	1.00	25812.00	1.00
C14 H10 N2 O6 S	8803.00	1.00	1.00	1.00	1.00	1.00	1.00	13433.00	1.00	21832.00	1.00	22026.00	74047.00	22461.00	56415.00	1.00	31719.00	16007.00	1.00	18098.00	1.00	19660.00	1.00	40052.00	15882.00
C33 H27 N9	1.00	23816.00	1.00	40945.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	15890.00	1.00	18920.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	17805.00	79718.00	51892.00	11084.00
C28 H44 N9 O13	1.00	14336.00	1.00	13821.00	1.00	1.00	1.00	10703.00	1.00	24912.00	1.00	19371.00	1.00	28152.00	1.00	1.00	1.00	13488.00	1.00	1.00	1.00	17371.00	59939.00	73139.00	9140.00
Vanillylmandelic acid	1.00	24086.00	1.00	71586.00	15583.00	1.00	16609.00	1.00	16123.00	11857.00	12507.00	1.00	1.00	9442.00	1.00	9585.00	14754.00	1.00	1.00	18913.00	11664.00	11805.00	20810.00	9907.00	10246.00
C14 H3 N5 O8 S	1.00	19355.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	18977.00	1.00	23368.00	1.00	33225.00	1.00	18462.00	21285.00	25731.00	1.00	25228.00	1.00	26483.00	22269.00	60409.00	23687.00
C27 H10 N5 O11	1.00	1.00	1.00	1.00	1.00	1.00	1.00	10477.00	1.00	16463.00	1.00	16856.00	1.00	25117.00	1.00	10822.00	1.00	19516.00	1.00	16880.00	1.00	24026.00	1.00	52198.00	19726.00
Dopamine 4-sulfate Esi- 3.317	1.00	59803.00	1.00	1.00	52529.00	1.00	29540.00	1.00	25786.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	29015.00	1.00	44660.00	18970.00	1.00
C18 H12 N7 O16	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11486.00	1.00	16987.00	1.00	18050.00	1.00	26656.00	1.00	10837.00	1.00	20917.00	1.00	16360.00	1.00	23573.00	1.00	53947.00	20312.00
Patuletin 3-(4''-acetylrhamnoside)-7-(3'''-acetylrhamnoside) Esi- 1.3579999 :67	1.00	1.00	1.00	1.00	1.00	1.00	1.00	18893.00	1.00	32374.00	1.00	35918.00	1.00	53269.00	1.00	17276.00	1.00	37839.00	1.00	27455.00	1.00	44538.00	1.00	155724.00	34593.00
C13 H12 N6 O9	1.00	1.00	1.00	15899.00	1.00	1.00	1.00	18914.00	1.00	24822.00	1.00	26132.00	1.00	36075.00	1.00	1.00	1.00	21081.00	1.00	18725.00	1.00	27729.00	1.00	50558.00	20505.00
1,2-beta-D-Glucuronosyl-D-glucuronate	1.00	48745.00	1.00	16348.00	1.00	1.00	1.00	1.00	1.00	12312.00	1.00	9341.00	1.00	10780.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11593.00	9655.00	1.00
3D-(3,5/4)-Trihydroxycyclohexane-1,2-dione Esi- 2.938	1.00	1.00	24534.00	1.00	1.00	22947.00	1.00	1.00	1.00	1.00	1.00	87182.00	1.00	81204.00	1.00	1.00	72325.00	54998.00	1.00	55547.00	1.00	59675.00	1.00	129532.00	53600.00
p-Hydroxybenzyldesulphoglucosinolate	20987.00	25187.00	25049.00	27702.00	1.00	1.00	25843.00	1.00	42626.00	1.00	52003.00	15057.00	1.00	15367.00	1.00	1.00	1.00	1.00	16087.00	1.00	1.00	1.00	15896.00	25637.00	1.00
C16 H5 N2 O2	20170.00	25194.00	14281.00	17079.00	15417.00	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	12354.00	1.00	39611.00	15035.00	1.00
C6 H5 O9 S3	1.00	1.00	1.00	34958.00	1.00	26116.00	1.00	32504.00	1.00	46256.00	20696.00	43173.00	1.00	40616.00	21840.00	32141.00	27697.00	45133.00	1.00	47910.00	1.00	62369.00	44359.00	74530.00	50067.00
Furegrelate	1.00	38093.00	1.00	45439.00	14386.00	1.00	1.00	15777.00	1.00	18614.00	1.00	18511.00	1.00	14367.00	1.00	1.00	1.00	16736.00	1.00	1.00	1.00	16692.00	15286.00	25569.00	1.00
C7 H2 N2 O7 S2	1.00	42707.00	1.00	45668.00	1.00	1.00	1.00	32473.00	1.00	14502.00	1.00	24431.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	23249.00	17151.00	17457.00	1.00
C10 H18 O6	1.00	47355.00	1.00	30339.00	1.00	1.00	1.00	22085.00	26603.00	34198.00	1.00	34541.00	1.00	30383.00	1.00	1.00	37300.00	27798.00	1.00	20938.00	1.00	29634.00	26700.00	69599.00	22748.00
C8 H4 N2 O4 S3	1.00	41763.00	1.00	45437.00	1.00	1.00	1.00	31774.00	1.00	13960.00	1.00	23940.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	23427.00	16423.00	17607.00	1.00
C12 H2 O10 S2	1.00	1.00	1.00	40287.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	14967.00	1.00	15213.00	1.00	1.00	1.00	15358.00	1.00	1.00	1.00	18793.00	30289.00	25559.00	17291.00
C29 H30 N6 O	1.00	41057.00	1.00	12866.00	1.00	1.00	1.00	1.00	1.00	21366.00	16810.00	18392.00	1.00	1.00	1.00	1.00	1.00	16597.00	1.00	1.00	1.00	17635.00	18153.00	27125.00	1.00
Hydrosorbic acid	1.00	21322.00	11908.00	1.00	12845.00	1.00	9978.00	1.00	14753.00	1.00	1.00	1.00	1.00	1.00	9586.00	1.00	9933.00	1.00	1.00	1.00	20072.00	1.00	41672.00	11942.00	1.00
C27 H16 N9 O2 S	1.00	22776.00	1.00	18966.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	14286.00	1.00	22889.00	1.00	1.00	1.00	14135.00	1.00	1.00	1.00	16202.00	16995.00	40732.00	12281.00
C25 H21 N9 O10	1.00	18903.00	1.00	39482.00	10734.00	1.00	1.00	1.00	1.00	10621.00	1.00	17803.00	1.00	14181.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	22591.00	29630.00	1.00
Nitrovin	1.00	1.00	1.00	1.00	1.00	1.00	13643.00	14373.00	35199.00	24424.00	1.00	19402.00	1.00	26744.00	1.00	1.00	1.00	17385.00	1.00	1.00	1.00	22604.00	1.00	46363.00	17756.00
C18 H3 N3 O13	1.00	1.00	1.00	1.00	1.00	1.00	1.00	17075.00	1.00	30211.00	1.00	27902.00	1.00	26191.00	1.00	17984.00	1.00	21526.00	1.00	25003.00	1.00	32733.00	1.00	34117.00	20347.00
C9 H N O8 S2	1.00	78110.00	1.00	28330.00	1.00	35577.00	1.00	53118.00	1.00	1.00	19698.00	1.00	1.00	18857.00	1.00	50597.00	1.00	1.00	24414.00	75063.00	1.00	17474.00	36945.00	27036.00	1.00
N-(3?,12?-dihydroxy-5?-cholan-24-oyl)-glycine	1.00	12782.00	1.00	31029.00	11143.00	1.00	1.00	1.00	17702.00	16223.00	1.00	15761.00	1.00	16699.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	12488.00	18086.00	1.00
C18 H5 N3 O11 S	1.00	1.00	1.00	1.00	1.00	1.00	1.00	15122.00	1.00	27191.00	1.00	25991.00	1.00	23965.00	1.00	17801.00	1.00	20661.00	1.00	24108.00	1.00	30399.00	1.00	32317.00	18448.00
MID42519:1?-hydroxy-18-(4-hydroxy-4-methyl-2-pentynyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1?-hyd	1.00	11201.00	17188.00	13759.00	21635.00	36006.00	13564.00	14418.00	21693.00	14018.00	10163.00	15212.00	14004.00	16256.00	15873.00	15199.00	23706.00	25132.00	18468.00	13418.00	11409.00	25936.00	32612.00	11124.00	24830.00
4-Hydroxycinnamyl alcohol 4-D-glucoside	1.00	36801.00	10241.00	24123.00	18059.00	1.00	1.00	13735.00	1.00	21110.00	1.00	15975.00	1.00	19791.00	1.00	1.00	17633.00	11786.00	1.00	1.00	1.00	17006.00	1.00	31019.00	1.00
7-hydroxy-5-heptynoic acid Esi- 1.3799996	52455.00	205111.00	1.00	1.00	101223.00	1.00	117916.00	15727.00	115704.00	16197.00	1.00	42925.00	82479.00	1.00	82615.00	9665.00	108144.00	64558.00	29162.00	8433.00	115957.00	32970.00	162018.00	160527.00	25363.00
HoPhe-Tyr-OH	1.00	20423.00	1.00	1.00	1.00	1.00	1.00	11544.00	1.00	16222.00	1.00	16518.00	1.00	18302.00	1.00	1.00	1.00	12922.00	1.00	12026.00	1.00	14745.00	1.00	32404.00	12737.00
C16 H12 N14 O4	1.00	35960.00	1.00	50499.00	1.00	1.00	1.00	1.00	1.00	10534.00	1.00	17137.00	1.00	17593.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	20652.00	23509.00	27158.00	1.00
Homocarnosine Esi- 5.8380003	1.00	19270.00	1.00	25420.00	10611.00	1.00	1.00	1.00	11037.00	11390.00	1.00	1.00	1.00	10943.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	12498.00	17910.00	1.00
C14 H N3 O7 S2	1.00	1.00	1.00	11493.00	1.00	1.00	1.00	12408.00	1.00	1.00	1.00	12696.00	1.00	10968.00	1.00	1.00	15180.00	1.00	1.00	14070.00	1.00	25389.00	16181.00	19708.00	18939.00
C11 H2 O8 S3	1.00	1.00	1.00	22899.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	17221.00	1.00	14235.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	14905.00	26078.00	26657.00	15251.00
C21 H16 O2	1.00	1.00	1.00	16842.00	1.00	1.00	1.00	20250.00	18778.00	24113.00	1.00	26428.00	23728.00	26176.00	1.00	1.00	1.00	14161.00	17738.00	18553.00	38092.00	23400.00	53279.00	29293.00	17150.00
Asn-Thr-OH	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	12271.00	1.00	16111.00	1.00	17986.00	1.00	1.00	13450.00	15288.00	1.00	1.00	1.00	13938.00	1.00	23868.00	12512.00
2,3,5-Trichloromaleylacetate	1.00	22904.00	1.00	24361.00	1.00	1.00	1.00	1.00	1.00	10487.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11745.00	1.00	23361.00	12590.00	1.00
C8 H18 N7 O6	1.00	1.00	1.00	17629.00	1.00	1.00	1.00	1.00	10722.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	17181.00	1.00	1.00	1.00	17078.00	1.00	23766.00	10444.00	1.00
C14 H6 N3 S	1.00	73381.00	1.00	26858.00	13419.00	1.00	1.00	1.00	25906.00	19630.00	22039.00	24036.00	1.00	32641.00	1.00	1.00	18933.00	18475.00	1.00	17339.00	1.00	23271.00	43678.00	41526.00	21694.00
C15 H O11 S	1.00	1.00	1.00	10366.00	1.00	1.00	1.00	11435.00	1.00	1.00	1.00	11329.00	1.00	10358.00	1.00	1.00	14058.00	1.00	1.00	13631.00	1.00	24036.00	17251.00	18688.00	17172.00
Flakinin A	1.00	1.00	91265.00	38490.00	149136.00	1.00	28014.00	1.00	65047.00	15880.00	11965.00	83335.00	55585.00	1.00	1.00	1.00	1.00	14353.00	1.00	1.00	118376.00	1.00	199393.00	32899.00	1.00
C10 H21 N O11	1.00	1.00	1.00	1.00	19649.00	1.00	1.00	1.00	1.00	20521.00	1.00	16781.00	1.00	19811.00	1.00	15205.00	1.00	18237.00	1.00	18213.00	1.00	24262.00	18835.00	19454.00	24231.00
C13 H N3 O5 S3	1.00	15326.00	1.00	1.00	1.00	1.00	1.00	14469.00	1.00	1.00	1.00	1.00	1.00	1.00	10225.00	1.00	20152.00	1.00	13503.00	18476.00	13121.00	17308.00	28415.00	11727.00	16989.00
His Lys Asp	1.00	144770.00	1.00	69493.00	18337.00	1.00	1.00	1.00	16373.00	26500.00	15976.00	16794.00	1.00	22310.00	1.00	1.00	16450.00	11332.00	1.00	1.00	1.00	14233.00	52281.00	46449.00	1.00
C17 H22 N5 O16 S	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	14129.00	1.00	13983.00	1.00	18770.00	1.00	9384.00	1.00	14084.00	1.00	10908.00	1.00	14581.00	1.00	20560.00	12827.00
4-Hydroxy-6-methylpyran-2-one Esi- 0.724	1.00	20611.00	1.00	15891.00	1.00	1.00	15387.00	1.00	12382.00	19160.00	1.00	20889.00	1.00	21194.00	1.00	1.00	17500.00	1.00	1.00	18680.00	25747.00	31385.00	20090.00	20719.00	22933.00
C9 H13 N O4	1.00	48903.00	1.00	38803.00	28784.00	1.00	21252.00	1.00	20084.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	17277.00	1.00	1.00	1.00	1.00	1.00	22591.00	21846.00	1.00
C13 H18 N5 O13	1.00	1.00	12576.00	31406.00	16347.00	1.00	13698.00	1.00	16435.00	1.00	18524.00	1.00	1.00	17878.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	15364.00	1.00
C17 H29 N11 O2	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11066.00	1.00	13046.00	1.00	17489.00	1.00	16422.00	1.00	14823.00	1.00	12012.00	1.00	15489.00	1.00	13239.00	16342.00
HC Toxin	1.00	11189.00	1.00	12859.00	1.00	1.00	1.00	1.00	13437.00	1.00	1.00	1.00	12948.00	10267.00	15705.00	1.00	13590.00	1.00	1.00	1.00	1.00	1.00	13146.00	18038.00	1.00
C25 H44 N2 O6	1.00	10093.00	1.00	1.00	10557.00	1.00	1.00	1.00	13028.00	12861.00	10387.00	17765.00	1.00	17656.00	9349.00	13437.00	1.00	15972.00	1.00	1.00	14165.00	1.00	13576.00	13683.00	1.00
C20 H26 N9	1.00	1.00	1.00	21179.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	13419.00	1.00	14766.00	1.00	9994.00	1.00	12440.00	1.00	1.00	1.00	14154.00	1.00	24621.00	10843.00
Ser Trp Met	9805.00	1.00	12427.00	16540.00	15808.00	15157.00	1.00	1.00	11965.00	9537.00	12443.00	1.00	11845.00	12241.00	9881.00	13908.00	1.00	12909.00	9375.00	1.00	12112.00	11052.00	1.00	13448.00	1.00
Shanzhiside	1.00	1.00	1.00	18556.00	25494.00	36183.00	18395.00	35128.00	1.00	51700.00	1.00	22352.00	16442.00	17099.00	34754.00	22136.00	51720.00	50767.00	1.00	19402.00	1.00	17325.00	1.00	18592.00	1.00
C7 H3 N4 O6	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	11738.00	1.00	13058.00	1.00	15523.00	1.00	12219.00	1.00	17932.00	1.00	12891.00	1.00	15372.00	1.00	17034.00	12573.00
C28 H22 N4 O17	1.00	1.00	1.00	1.00	1.00	1.00	1.00	9562.00	1.00	12541.00	1.00	11569.00	1.00	11471.00	1.00	1.00	1.00	10325.00	1.00	10894.00	1.00	11078.00	12060.00	13310.00	10278.00
17-?, 21-dihydroxy-11,20-dioxo-5-?-pregnan-3-?-yl-?-d-glucuronide Esi- 1.012	1.00	1.00	1.00	11207.00	1.00	9535.00	1.00	12085.00	1.00	13187.00	1.00	13432.00	1.00	1.00	1.00	11398.00	1.00	16208.00	1.00	10844.00	1.00	11251.00	1.00	9866.00	12613.00
Asp Asp Arg	1.00	39351.00	1.00	28993.00	1.00	1.00	1.00	11437.00	18205.00	12250.00	1.00	11673.00	1.00	13048.00	1.00	1.00	12400.00	1.00	1.00	1.00	1.00	1.00	27393.00	23737.00	1.00
C22 H26 N18	1.00	1.00	1.00	11055.00	1.00	10016.00	1.00	11753.00	1.00	13281.00	1.00	13225.00	1.00	1.00	1.00	11934.00	1.00	13171.00	1.00	11277.00	1.00	10238.00	1.00	9809.00	11869.00
C15 H18 N4 O2	1.00	88793.00	1.00	50453.00	1.00	1.00	35849.00	1.00	56451.00	1.00	1.00	49978.00	1.00	1.00	33335.00	1.00	36289.00	1.00	1.00	23237.00	1.00	29726.00	67559.00	85476.00	1.00
2-Hydroxy-3,4-dimethoxybenzoic Acid Esi- 0.79399997	1.00	1.00	1.00	18816.00	15583.00	1.00	24740.00	1.00	22747.00	18609.00	12340.00	1.00	1.00	9445.00	1.00	9594.00	13071.00	1.00	1.00	18913.00	19100.00	12282.00	12946.00	9907.00	10298.00
C21 H31 N2 O4	1.00	1.00	1.00	1.00	1.00	24656.00	14190.00	1.00	1.00	1.00	1.00	65506.00	260998.00	1.00	41053.00	16850.00	39286.00	10250.00	15317.00	70775.00	427758.00	1.00	1.00	1.00	36183.00
C5 H2 N2 O5	619048.00	221268.00	611571.00	168907.00	165262.00	295963.00	205188.00	366419.00	393459.00	694962.00	177194.00	196716.00	203909.00	231647.00	309895.00	420503.00	562110.00	659754.00	167018.00	261892.00	139203.00	224826.00	63287.00	1.00	1.00
?-lactic acid Esi- 4.131	74432.00	2855510.00	94010.00	307982.00	198426.00	1.00	109907.00	73609.00	100579.00	1.00	92540.00	1.00	1.00	1.00	1.00	62291.00	57329.00	71602.00	1.00	1.00	58597.00	1.00	141519.00	1.00	58724.00
C26 H36 N10	1.00	1.00	1.00	1.00	1.00	15394.00	17513.00	1.00	1.00	1.00	1.00	88444.00	191266.00	1.00	21122.00	16224.00	21518.00	1.00	112351.00	1.00	113964.00	1.00	1.00	1.00	17581.00
AT-56	22843.00	30141.00	67071.00	35952.00	46058.00	156909.00	35451.00	31084.00	81414.00	52842.00	36619.00	20854.00	20814.00	22217.00	20527.00	44275.00	46108.00	68423.00	58355.00	20339.00	12098.00	87170.00	125669.00	1.00	1.00
C10 H14 O11	1.00	120888.00	1.00	68902.00	85054.00	1.00	112580.00	1.00	41954.00	34123.00	63703.00	1.00	1.00	19142.00	1.00	1.00	1.00	1.00	1.00	1.00	39739.00	1.00	153367.00	1.00	1.00
2-Oxo-4E-hexenoic acid	180679.00	1.00	166435.00	72577.00	202658.00	125764.00	126639.00	90376.00	1.00	127703.00	153889.00	1.00	193533.00	1.00	153384.00	76627.00	186907.00	139397.00	69613.00	1.00	1.00	1.00	140807.00	1.00	1.00
C7 H4 N O4 Esi- 2.0720003	101224.00	155068.00	1.00	1.00	1.00	1.00	97726.00	1.00	103805.00	1.00	93477.00	1.00	1.00	1.00	1.00	93228.00	1.00	1.00	1.00	1.00	1.00	1.00	57469.00	1.00	1.00
C10 H4 N4 O8	1.00	21878.00	1.00	23645.00	89169.00	1.00	42690.00	1.00	22492.00	1.00	10576.00	1.00	1.00	19208.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	24811.00	1.00	1.00
C8 H10 N3 O9	1.00	1.00	40501.00	58295.00	34082.00	43888.00	31268.00	43647.00	25180.00	1.00	25780.00	1.00	104272.00	1.00	37088.00	1.00	39754.00	43657.00	73650.00	28442.00	32127.00	1.00	1.00	1.00	1.00
PS(P-20:0/20:3(8Z,11Z,14Z))	17827.00	1.00	15922.00	11279.00	35382.00	1.00	9865.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	12390.00	1.00	14944.00	12200.00	1.00	1.00	12064.00	1.00	1.00	1.00	1.00
C7 H12 N2 O2	13554.00	40253.00	16194.00	29503.00	35424.00	1.00	19026.00	1.00	22130.00	1.00	21188.00	1.00	1.00	1.00	1.00	1.00	13124.00	1.00	1.00	1.00	1.00	1.00	18387.00	1.00	1.00
GalCer(d18:0/20:0)	17067.00	1.00	14399.00	11367.00	34459.00	1.00	11237.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	13416.00	1.00	14424.00	12770.00	1.00	1.00	12095.00	1.00	1.00	1.00	1.00
C9 H12 N O11	19917.00	1.00	25761.00	28357.00	39194.00	1.00	19129.00	1.00	18419.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	28605.00	1.00	23246.00	1.00	22616.00	1.00	36228.00	1.00	1.00
Decarbamoylsaxitoxin Esi- 1.47	1.00	52025.00	1.00	69041.00	1.00	16423.00	27524.00	1.00	28299.00	15611.00	1.00	1.00	30016.00	1.00	30767.00	1.00	44706.00	51375.00	1.00	1.00	1.00	1.00	40778.00	1.00	1.00
Cimicifugoside	17258.00	1.00	17315.00	1.00	1.00	22891.00	12331.00	1.00	9621.00	1.00	17826.00	1.00	18344.00	1.00	15311.00	16299.00	1.00	13057.00	24978.00	11506.00	13336.00	1.00	1.00	1.00	12547.00
C24 H46 N12 O7 S	12895.00	1.00	10359.00	1.00	1.00	15951.00	9053.00	1.00	1.00	1.00	14254.00	1.00	15690.00	1.00	11428.00	13883.00	1.00	10615.00	22955.00	39185.00	9384.00	1.00	1.00	1.00	11496.00
4,7-dioxo-octanoic acid Esi- 0.97999984	18447.00	33621.00	19634.00	1.00	26428.00	1.00	16245.00	1.00	20381.00	1.00	16221.00	1.00	1.00	1.00	18129.00	1.00	20908.00	1.00	1.00	1.00	25494.00	1.00	46054.00	1.00	1.00
C25 H14 N5 O18	11028.00	1.00	11683.00	1.00	14723.00	14997.00	13786.00	1.00	1.00	1.00	1.00	1.00	14041.00	1.00	14561.00	12914.00	1.00	1.00	13234.00	13318.00	13010.00	1.00	1.00	1.00	13100.00
5-Sulfosalicylic acid Esi- 1.4300002	70904.00	1.00	54886.00	84761.00	68072.00	30798.00	47936.00	35315.00	52360.00	41102.00	30763.00	33036.00	41750.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	25872.00	1.00	1.00	1.00	1.00
C5 H2 N O2 S2	167815.00	1.00	77736.00	1.00	118983.00	36567.00	1.00	60974.00	1.00	108260.00	1.00	1.00	48813.00	1.00	74398.00	62844.00	186024.00	43961.00	1.00	1.00	33872.00	1.00	1.00	1.00	1.00
Dihydropteridine Esi- 5.613999	20452.00	44462.00	11539.00	1.00	20739.00	55001.00	1.00	56384.00	72227.00	122404.00	1.00	107963.00	41261.00	95079.00	11144.00	34864.00	1.00	74118.00	15279.00	25169.00	36479.00	127774.00	15201.00	1.00	53412.00
2-Hydroxy-3-oxoadipate	1.00	43230.00	12745.00	39686.00	17509.00	1.00	1.00	11770.00	1.00	15826.00	1.00	1.00	1.00	10266.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00	15406.00	1.00	1.00
Allopregnanalone sulfate	1.00	1.00	9567.00	36857.00	18558.00	14199.00	1.00	19047.00	1.00	18643.00	1.00	13118.00	1.00	1.00	11266.00	1.00	10875.00	15554.00	1.00	10787.00	1.00	10684.00	1.00	1.00	1.00
C17 H18 N7 O8	1.00	13865.00	1.00	44594.00	13306.00	1.00	1.00	13680.00	1.00	17701.00	1.00	13101.00	1.00	1.00	1.00	1.00	11750.00	10252.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
2R-hydroxy-oleic acid	1.00	14801.00	1.00	1.00	1.00	1.00	1.00	28879.00	1.00	15419.00	22190.00	1.00	14876.00	1.00	1.00	16979.00	37009.00	14768.00	1.00	11132.00	1.00	1.00	1.00	1.00	1.00
C22 H40 N5 O4	1.00	1.00	1.00	1.00	13641.00	12554.00	1.00	1.00	11904.00	12150.00	10130.00	1.00	12766.00	1.00	11328.00	17717.00	1.00	14366.00	12016.00	1.00	14281.00	1.00	1.00	1.00	1.00
C12 H18 N4 O4 S	70524.00	1.00	12827.00	1.00	89576.00	42282.00	1.00	1.00	1.00	1.00	1.00	1.00	39705.00	1.00	89440.00	1.00	53318.00	43864.00	1.00	1.00	1.00	1.00	1.00	1.00	1.00
C27 H4 N3 O2	1.00	1.00	14628.00	1.00	1.00	16331.00	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