Metabolomics Workbench : NIH Data Repository : Analyze Studies

Data for ST001874

(Analysis AN003036): Average values per metabolite and experimental factor (Units:peak area)

Metabolite structure	F1	F2	F3	F4	F5	F6	F7	F8	F9
1,3-Diphenylguanidine	38506.83	39848.00	39485.83	254.67	445.00	198.00	10089.50	9993.67	12858.50
17beta-Trenbolone	193.20	387.50	385.80	271.00	-	234.00	2797.83	1927.00	2890.33
18:1(2S-OH) Ceramide	2852.67	2350.50	2303.00	53225.67	55181.67	34458.17	1645.00	1215.00	2462.67
1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID	6742.83	7122.00	6300.00	28154.67	28019.33	14650.17	3893.17	4167.83	4336.50
1-Dodecyl-2-pyrrolidinone	158942.50	160030.83	161594.67	107.00	-	219.00	156914.67	149405.17	148173.33
1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine	975391.50	443672.00	421759.33	318469.83	288180.50	126782.00	298.80	242.50	205.33
1H-indole-3-carboxylic acid	3253.17	2437.00	2114.50	224.00	190.00	306.00	129452.67	129871.33	125496.00
1-Methyladenosine	39434.00	40333.33	41297.33	1207.17	891.33	1165.00	13055.83	16539.50	16355.33
1-Methylnicotinamide	223.80	104.17	52.83	11.00	12.00	517.60	36631.67	37659.67	36201.17
1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine	10310.83	10258.67	8706.50	53061.17	50320.83	26744.50	70.00	308.33	199.67
1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine	2512288.33	2680447.17	2681398.83	118264.00	121299.33	76348.67	255.00	171.75	8.00
1-Stearoyl-sn-glycero-3-phosphocholine	5202641.83	5710360.50	5438175.50	10469589.67	10338157.83	4801514.00	2728.50	1450.67	1186.33
2,2^-(Tetradecylimino)diethanol	11110.83	8619.83	8858.00	10505.33	75857.67	59518.60	32917.50	20358.17	3008.33
[2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl...	233729.17	661514.00	1035731.83	10778003.67	9936316.33	4890695.33	913.33	297.20	279.60
2,8-Quinolinediol	633.17	634.00	259.00	-	195.00	206.00	1027.33	856.00	954.83
2,8-Quinolinediol; AIF; CE30; CorrDec	455.33	529.00	372.25	455.75	845.17	502.67	7305.17	8904.00	5239.00
2-acetoxy-4-pentadecylbenzoic acid	329264.33	346976.17	353336.33	299682.33	251277.50	101793.83	875248.83	858873.50	902597.67
2-Acetylpyrazine	753.00	936.17	2043.00	148.83	315.00	2591.50	368.67	332.17	663.17
2-Aminoacetophenone	785.17	1176.83	1042.83	296.40	437.80	487.83	1378.83	1159.83	715.17
2-Aminocaprylic acid; AIF; CE10; MS2Dec	42475.17	39388.83	43255.00	4650.50	4235.50	4154.33	100973.17	98922.33	100090.17
2-Aminocaprylic acid; LC-tDDA; CE30	42475.17	45149.67	43224.00	3379.33	3182.83	3170.00	84569.67	98940.67	100090.17
2-Aminoethanethiol	318.40	383.00	465.50	-	-	-	33907.67	43783.50	43843.00
2-Benzoxazolinone	1528.50	1260.17	1212.83	166.50	26.00	-	31440.67	37052.17	36418.17
2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONE	494.50	465.33	747.67	-	331.00	238.00	19924.83	4357.83	3916.83
2-Furoylglycine	8199.33	9667.17	11629.67	-	216.00	-	137918.50	135460.00	139456.67
2-Hydroxybenzonitrile	286.33	234.00	100.80	-	106.00	15.00	549.67	174.00	502.50
2-Hydroxycinnamic acid, predominantly trans	191750.67	186472.33	191044.33	241232.50	249494.00	125910.33	88712.83	82753.33	90274.83
2-Hydroxyisobutyric acid	150.25	337.17	136.20	17.00	219.75	38.50	4542.33	3374.00	3211.00
2-Hydroxyquinoline	11808.50	14404.50	13582.83	11834.00	11920.33	10477.67	25116.83	24391.83	24701.50
2-Methylpyrrolidine	30205.67	27637.17	31439.83	37630.33	56428.50	31704.83	532618.33	538519.33	520636.17
2-Naphthylamine	1624.83	1531.50	1272.17	173.50	-	-	730.00	494.17	784.17
2-O-Methyladenosine	1028.67	1418.83	1927.33	5240.50	4577.67	4737.50	9611.67	5242.67	8799.17
2-Oxindole	1278.33	600.67	1475.83	504.83	617.80	400.33	32881.67	32680.50	30293.00
2-Oxindole; LC-tDDA; CE20	36011.83	39089.50	41705.33	72.33	493.00	239.00	88002.67	82791.17	89866.00
2-Oxindole; LC-tDDA; CE30	220.67	237.75	361.67	552.00	101.50	-	1133080.00	1096364.17	1092908.67
2-PHENYLACETAMIDE	948.17	1502.00	1654.00	28592.33	26777.00	13261.00	1413.33	1691.50	997.00
2-Piperidone	16694.83	19331.17	21390.83	1548.00	1364.33	1337.17	78128.50	75969.33	74262.50
2-Pyrrolidinone; AIF; CE10; CorrDec	9762.83	13800.33	13011.83	1054.83	2411.17	1221.33	26102.67	12160.83	12962.83
2-Pyrrolidinone; AIF; CE30; MS2Dec	37829.50	38846.00	38349.00	7116.17	5808.00	3529.17	566200.33	555594.00	571952.17
2-((R)-4-((3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydro...	26.00	303.00	-	548.75	938.00	665.50	356.50	-	187.00
2-((R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihyd...	198.00	6.00	306.50	2095.33	3152.50	1724.67	-	261.00	9.00
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydr...	170.67	-	661.00	1442.00	2203.83	1155.40	412.00	28.00	223.00
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-pheny...	-	-	194.33	-	-	-	66854.83	104827.33	109251.33
3-Aminophenol; LC-tDDA; CE10	76374.33	94597.50	103901.33	660.83	254.20	893.50	6121.50	5672.83	4836.83
3-AMINOSALICYLIC ACID	1567.17	1929.33	1629.67	36.50	228.00	-	2536.83	2903.83	4590.83
3-Formylindole	70500.67	78309.83	80856.83	69974.83	72530.00	50978.00	66160.00	78301.67	82750.00
3?-Hydroxy-12 Ketolithocholic Acid	10020.00	13369.67	13453.83	861.50	1007.17	888.17	4231.17	4197.67	5356.50
3-HYDROXY-2-METHYL-4-PYRONE	3327.33	1488.00	2869.83	32064.17	32553.67	20455.00	3597.17	5996.67	5578.33
3?-Hydroxy-7 Ketolithocholic Acid	6330.17	5980.17	5055.83	-	244.50	413.75	15019.50	14249.00	11853.50
3-Hydroxyanthranilic acid	222.00	374.00	370.00	-	-	-	30025.50	35013.83	34412.17
3-HYDROXYINDOLE	824.50	139.00	266.00	-	-	-	72771.83	69377.00	71400.00
3-Ketocholanic Acid	1380.17	866.17	1326.00	31.00	-	161.50	128.00	208.67	492.50
3-Methyl-L-histidine	5962.50	6406.17	5112.83	12.40	28.67	115.75	193304.50	189218.50	185261.17
4,6-Di-tert-butyl-m-cresol	3697.50	4288.00	5328.00	110.00	250.50	247.67	4302.50	5048.00	3914.17
4-Acetamidobutanoic acid; LC-tDDA; CE30	31772.50	32816.00	31369.00	3781.83	3859.33	1749.80	748281.67	740458.50	736999.50
4-AMINOBENZOIC ACID	1617.50	1041.80	1616.17	264.33	215.00	315.50	6470.33	2416.50	5191.17
4-aminobutyric acid betaine	46927.00	43673.33	48810.50	22078.50	24536.17	17813.83	19099.83	18265.67	19614.50
4-Aminohippuric acid; AIF; CE30; MS2Dec	3023.33	3562.67	3789.33	143.67	177.00	216.50	746241.83	875979.67	895988.33
4-aminovaleric acid betaine	37174.50	32897.67	32260.67	14216.67	7942.33	4427.67	33544.33	30167.67	34363.50
4-Cholesten-3-one	30250.50	33700.00	34245.00	11946.17	13027.00	13451.83	8590.50	12240.50	9153.67
4-(Dimethylamino)phenylthiocyanate	12081.17	15235.67	13508.83	6189.67	5624.67	5390.00	5477.83	2087.50	4535.00
4-GUANIDINOBUTANOIC ACID	1162.17	1141.17	966.67	53099.17	54287.33	27549.00	1049741.50	1081212.33	1048890.50
4-Hexylresorcinol	19251.83	17596.33	20649.33	12521.67	15471.50	9914.50	43139.50	18917.00	17902.67
4-Hydroxy-6-methyl-2-pyrone	1084.50	1126.50	1274.17	1407.33	1375.67	722.75	102430.83	115765.83	47870.83
4-Hydroxybenzoylcholine	48128.17	47012.17	47752.67	45351.67	57159.33	35399.50	44303.83	55500.33	61270.33
4-Hydroxyhippuric acid	3600.83	3416.67	3956.83	348.00	197.33	-	19563.33	18554.17	18923.33
4-Hydroxyquinoline	642.00	824.83	367.00	2371.17	3400.17	1535.17	15034.50	16554.50	16478.33
4-Methyl-5-thiazoleethanol	645.17	511.33	580.00	15355.33	16574.00	6378.67	69866.50	67235.00	70696.83
4-Nonylphenol	252.50	358.00	811.33	-	-	-	901.00	339.33	488.50
4-PYRIDOXIC ACID	21525.83	22932.83	21065.17	820.50	646.83	842.50	132281.33	132422.50	131299.83
4-QUINOLINECARBOXYLIC ACID	320.00	369.20	173.25	30746.33	30985.83	21527.20	4240.33	3659.67	4688.67
(4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10...	-	204.00	198.67	413.20	1232.33	392.33	313.40	466.33	268.00
(4R)-4-((3R,5S,6S,7R,8R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahy...	8.00	220.00	246.33	674.20	1277.67	597.67	184.50	-	-
(4R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,17R)-3,7,12-trihydroxy-1...	266.00	21.00	27.00	2868.40	2321.40	430.00	-	-	215.33
(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-di...	721.33	789.67	1575.67	186.00	278.00	214.00	585.50	625.67	587.83
5,6-Benzoflavone	433.00	292.50	232.00	5023.67	5001.67	3803.00	327.60	235.50	108.67
5-Aminovaleric acid	1377181.33	1383465.00	1369049.33	199714.50	223180.67	223359.83	86348.83	86389.83	89151.83
5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL	535.25	493.17	373.67	331.00	-	6.00	1025.83	499.50	407.33
5-HYDROXYINDOLE	361.80	686.50	893.50	188.00	397.00	8.00	1440.67	1442.00	838.67
5-HYDROXYINDOLEACETATE	191.67	515.33	312.00	102.50	-	17.50	1921.83	1788.17	1750.17
5-Hydroxyindoleacetic acid	24189.67	26802.83	26549.00	9388.17	9694.50	10502.67	45592.17	44958.00	45339.17
5-Hydroxyindoleacetic acid; LC-tDDA; CE10	578.00	836.67	983.17	2412.50	3419.83	4423.33	30516.33	36696.67	34782.50
5-OHMe-Ur	18764.33	18076.83	20341.67	1743.67	2051.33	1387.00	274646.00	262944.67	258721.00
5-OXO-D-PROLINE	558.33	732.40	793.00	421.67	2212.50	2162.17	197270.67	196536.00	199255.17
5-OXO-L-PROLINE	824.83	971.33	1013.67	2409.17	2697.17	2135.83	160918.00	157230.00	70777.67
5-S-Methylthioadenosine; LC-tDDA; CE10	571.00	311.00	348.50	12623.67	22634.33	8404.00	32367.67	7806.00	7286.17
5-S-Methylthioadenosine; LC-tDDA; CE30	12899.67	13550.17	14745.83	83090.67	71949.67	64949.00	150040.00	179002.50	186910.67
5-S-Methylthioadenosine; LC-tDDA; CE40	10935.83	9788.50	14701.33	83090.67	82316.67	65144.75	150203.33	179059.67	186358.50
5-VALEROLACTONE	2239.00	2140.67	1701.17	636.67	330.80	380.67	956.17	861.00	1173.17
6-Ethoxy-2,3,4-trimethyl-1,2,3,4-tetrahydroquinoline	859.50	1388.67	1476.17	-	-	-	2308.83	1652.33	1627.00
6-(gamma,gamma-Dimethylallylamino)purine riboside	357.00	303.20	308.33	1247.00	1169.67	732.33	15874.50	5036.67	4746.17
7-Diethylamino-4-methylcoumarin	245.00	558.50	479.50	208.00	292.00	6.00	541.80	157.50	241.50
7-Oxocholesterol	10620.33	10955.83	10144.67	50080.17	50857.83	28665.83	2696.83	2816.50	2637.17
8-Hydroxyquinoline	871.83	679.40	780.67	221.33	220.67	386.00	2268.67	2358.50	2689.17
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyace...	584.00	516.50	1056.00	-	-	-	9070.83	6863.67	8262.00
9-OH-Risperidone	12627.67	14177.67	13918.67	9.00	-	-	2769.17	2412.83	2638.83
Acetaminophen	1475419.00	1739147.17	1783969.67	869.00	1164.33	789.75	2603.17	7018.67	4083.83
ACETYL-CARNITINE	3355662.83	3252693.33	3177963.83	491116.67	491193.67	516670.33	94101.67	89619.00	92465.17
Acetyl tributyl citrate	80750.00	78179.17	82228.83	1904634.83	1337174.17	314215.67	19578.00	19961.17	17512.83
ACRYLAMIDE	353.67	507.50	428.33	10299.33	11684.33	7207.00	791.67	1386.17	2489.60
Adenine	11243.83	9914.33	11676.00	3350.67	3150.17	11128.50	116982.67	120299.83	113306.17
Adenosine	1908.00	1650.50	1717.00	173249.50	175505.33	96180.80	75742.83	72949.67	73811.67
Adenosine monophosphate (AMP)	-	230.50	29.00	5534.00	5757.33	2884.33	438.00	463.75	365.33
Adipoyl-carnitine; LC-tDDA; CE20	18472.50	21780.67	25619.33	1101.17	1607.50	720.67	2527128.33	1195407.00	2011634.50
Adipoyl-carnitine; LC-tDDA; CE30	92574.83	95624.67	90807.83	30.83	404.83	132.33	6397.33	7310.67	5419.17
Adipoyl-carnitine; LC-tDDA; CE40	2830.33	4033.17	5796.17	211.00	223.33	26.00	750147.17	543153.67	518805.33
Ala-Leu	1915.83	1654.17	1858.67	349.17	722.83	144.00	10414.83	10331.50	6188.50
Alanine betaine	10046.00	14168.50	12106.67	1431.33	1728.17	9679.83	65957.17	67860.00	67835.33
Alanyl-Leucine; AIF; CE10; MS2Dec	1639.67	1524.33	1610.50	2409.33	2687.83	3146.33	7986.33	8180.17	10046.33
Alliin; LC-tDDA; CE20	4887.17	4804.50	4422.50	220.50	256.00	-	448143.67	449039.67	454427.33
Aloe-emodin	42604.83	39864.83	39308.33	-	-	-	-	-	-
alpha-Hederin	547.50	646.80	541.33	81715.33	74545.67	52587.00	248.00	275.25	347.80
ALPHA-N-ACETYL-GLUTAMINE	977.20	903.83	653.83	1052.83	887.00	1035.00	8031.17	7092.00	8336.00
alpha-TOCHOPHERYL ACETATE	464.17	311.33	225.25	447.60	950.17	3019.67	1381.50	2009.67	2114.67
AM580	443.20	436.80	434.33	-	24.00	201.00	345.67	236.00	313.67
Amphetamine	1874.00	2032.00	1950.67	22711.00	23761.83	23190.67	3249.50	3230.67	4714.00
Androsterone	8325130.33	8939529.83	9162441.67	269413.50	418753.67	359276.33	6476919.83	6638653.17	6642118.17
Aniline; AIF; CE30; CorrDec	15037.17	16556.33	19028.83	9059.17	10433.33	3431.00	19485.50	22204.67	19507.67
Anthranilic acid	986.17	1852.00	1139.67	197.50	601.50	389.00	2395.83	3979.50	3989.83
Arachidonoyl-carnitine; LC-tDDA; CE20	13052.83	13301.17	14140.83	2505.00	2133.50	1616.33	636.00	317.00	946.50
Arachidonoyl-carnitine; LC-tDDA; CE40	2027.50	1185.17	1272.67	2501.00	1587.33	1240.75	638.83	396.17	326.17
Aspartate	817.17	517.80	662.50	39209.50	45234.33	25576.67	886.67	1028.00	1039.83
ASP-PHE	1367.50	1071.67	1531.67	345.50	216.50	61.50	138497.17	159312.67	164980.00
Assymetrical dimethylarginine	43262.00	39666.17	46482.00	937.50	1268.50	2722.33	873680.50	833124.67	822315.33
ATENOLOL	125167.83	140672.50	145844.00	-	-	-	1562.17	2625.00	3159.83
Atenolol acid	65346.00	69766.00	71426.83	236.50	209.00	191.00	3873.17	1790.50	4732.50
Atrazine-Desisopropyl	1459.67	2093.33	1981.17	2169.67	2534.17	1837.25	4025.33	4481.83	4687.50
Benzoylcholine	46463.83	43379.67	45049.17	1256.33	1441.50	3789.00	43535.17	44262.50	43152.83
Benzoylecgonine	448663.67	530351.67	578000.00	124.50	262.00	-	3694.67	5833.33	5377.83
Betaine	281624.83	375750.50	266020.50	248095.50	326692.67	246383.33	26077.50	51160.50	25365.33
Betaine; CE30	103856.67	128592.17	95999.67	160687.33	182685.33	224139.33	200960.17	103766.83	188155.33
Biliverdin	471278.33	442134.33	408884.00	12507.67	12044.33	11507.67	2646.50	2369.33	1955.00
BIOTIN	734.17	731.60	379.33	15302.00	20163.00	11986.00	13780.67	12423.33	15064.50
BUTANAL	8188.33	9267.83	11237.50	162.50	989.50	926.25	1046.67	1225.00	954.00
Butylisopropylamine	93.00	193.67	206.50	29802.83	38617.33	52376.33	434.50	435.67	34.00
Butyryl-carnitine; AIF; CE10; MS2Dec	297489.50	167597.50	573991.00	84507.00	77124.50	38429.17	29043712.00	28646164.00	28469861.00
Butyryl-carnitine; AIF; CE30; CorrDec	437838.17	368455.17	470983.50	2318964.00	2272437.00	2136369.00	874056.33	416899.50	384521.50
Butyrylglycine	29390.00	37654.17	40397.33	1294.33	1995.67	1540.00	11164.00	9008.33	9935.67
C10-homoserine lactone	9699.33	7736.17	9339.83	-	-	-	4103.50	3873.83	3741.17
C18 Dihydroceramide (d18:0/18:0)	11125.83	10420.83	8942.33	47341.67	43807.00	22187.83	2018.00	1930.33	1106.50
Caffeine	2180008.83	2709886.17	2902403.00	2686.83	2220.17	1852.33	3642.17	3163.17	4309.83
Ceramide (18:1/16:0)	3342.67	3133.50	3330.83	57399.33	59155.17	38057.00	8547.50	5919.67	5489.50
Ceratodictyol	482.00	291.67	235.50	-	-	24.00	629.67	703.50	737.40
Cetirizine	103307.17	98812.67	96911.50	-	-	-	258.50	648.67	434.67
CHOLATE	5812.17	5424.83	4934.50	-	-	-	28817.00	27117.33	27206.67
Cholest-4,6-Dien-3-One	47877.17	48192.33	49275.50	3448.83	3746.17	2453.67	2093.33	1086.17	2304.33
Cholesterol	400584.33	435784.17	476424.33	722.67	366.00	442.00	1406.17	1916.67	1231.50
Cholic acid	1838.17	1407.50	1473.17	1012.00	375.00	532.00	9958.67	8947.17	10272.33
Choline	2494.00	2692.33	2627.50	26893.50	24006.83	17656.17	4553.50	3410.67	2113.33
CINNAMIC ACID	98484.83	97691.67	99747.33	311405.33	333854.83	325014.00	63862.00	70748.33	66706.17
cis-Urocanic acid	21671.33	22126.50	23327.00	3405.00	3552.17	2289.50	64868.17	60122.17	61343.17
Citalopram	64063.00	61717.83	60694.33	-	-	-	3546.83	2323.17	3085.00
Codeine	492.60	729.20	772.33	-	6.00	-	1380.67	956.00	318.67
cordycepin	1271.40	1131.67	1118.83	884.00	890.50	1934.00	6034.83	8724.00	9482.50
CORTICOSTERONE	4243.83	3671.50	3482.00	-	-	-	3701.67	3711.33	2693.83
Cortisone	591.00	596.00	313.00	-	-	-	5601.83	2831.67	5362.33
Cotinine	322857.83	331801.33	333265.00	239.20	175.33	179.33	4472.83	4700.67	3764.33
CP-642931	4546.33	1352.33	3534.17	135.33	255.40	344.00	4134.83	5291.83	6683.17
CREATINE	86316.33	92151.00	89734.83	507843.33	516923.67	257650.33	26475.17	23790.50	23527.83
CREATININE	233844.17	153723.00	110512.50	3676.67	2278.83	3222.17	104126.17	119493.67	179471.67
CROTONIC ACID	6236.33	6740.67	7200.17	3225.50	8605.33	10924.00	9097.00	13607.83	10463.50
Crystal violet	3776.17	1308.33	1816.67	74.83	154.50	633.00	258.67	1060.33	693.83
Cyclohexylamine; AIF; CE10; CorrDec	16706.33	16903.67	15211.67	1218.17	1629.83	1238.83	14253.67	18319.83	17030.83
Cyclo(Leu-Pro)	29435.33	35747.17	41498.17	34311.33	31808.83	30766.33	13916.33	13018.83	10954.17
CYS-GLY	229.67	239.50	211.00	12134.67	11148.33	8227.75	1460.33	1358.67	1057.33
Cysteine	104.50	171.60	223.00	237.40	282.67	320.00	2044.33	3590.50	4422.50
Cysteinylglycine	199.67	187.40	626.33	32082.17	30097.33	22343.75	2338.17	2898.67	2797.83
Cytosine	3932.83	4683.50	4193.33	997.83	929.50	1137.50	38306.00	38835.50	38158.67
Daidzein	270.00	246.50	-	129.67	-	202.00	19378.67	17981.17	19848.67
Decaethylene glycol	5318.67	4501.00	4488.33	3122.33	2484.17	1889.25	32826.50	31204.33	29188.83
DECANOYLCARNITINE	490981.33	470331.67	470303.50	1171.67	1846.50	4161.33	588394.17	585382.00	579658.67
Decanoyl-L-Carnitine	34157.50	25285.17	36533.17	125555.33	130409.50	133929.33	168000.83	70986.83	66124.00
Decanoyl-L-carnitine D3	5976086.00	5821604.00	5874884.83	35661.50	72986.33	98173.33	7844454.67	7929743.83	7834813.00
DEET	2995.67	3479.00	1763.33	-	-	281.00	7231.67	6388.50	4696.83
DEOXYCARNITINE	15170.33	17502.17	13468.00	22621.67	19808.00	11047.25	54000.17	34300.50	34657.83
DEOXYCHOLATE	7735.17	4655.83	4927.50	8083.33	7568.67	4431.75	2487.33	2007.67	2441.83
deoxycholic acid	971.33	629.67	943.83	-	246.00	277.00	370.20	661.50	1307.60
deoxycommendamide (putative) or in source fragment -H2O obse...	1824.00	1984.50	1916.00	334.67	227.60	-	837.40	733.33	252.00
Deoxykhivorin	158.00	173.00	-	-	-	-	6.50	-	105.50
DEP_178.1226_15.3	18868.00	18882.67	17483.67	8309.67	17194.83	35006.67	27322.00	25441.33	25803.17
D-(+)-Glucosamine	938.67	1243.67	1057.17	960.83	1391.00	2047.00	78701.17	13188.33	13561.00
Diazepam	47400.83	47910.83	48062.33	-	-	-	406.00	291.00	482.33
Dibutyl phthalate	105932.67	109615.83	113143.50	68676.00	62384.50	27890.00	40411.33	33619.67	48778.17
Dibutylphthalate	80277.83	107464.83	103298.83	4330.83	1705.83	6131.33	94246.67	86131.33	155804.50
DIBUTYL SEBACATE	1374.50	1604.00	1770.17	147.25	399.33	449.00	356.00	762.50	165.50
Dicoumaroyl Spermidine	179.50	223.40	476.25	219.00	9.00	7.00	153169.17	95689.00	77086.83
Dicyclohexylamine	7913.83	9869.50	9816.17	12090.83	11598.67	5847.17	10555.00	12866.67	11119.33
Dicyclohexylurea	1773.33	2055.67	2171.50	292.00	378.67	678.50	2071.17	2611.83	2601.17
Diethyl-phthalate	311146.83	360715.67	380455.50	-	-	128.50	87011.17	76244.33	76219.33
Diferuloyl putrescine	169.50	383.33	102.00	-	-	-	2078.67	2412.67	3018.83
Dihydrosphingosine	1419.67	1467.17	1316.17	127809.67	101277.50	68049.33	2400.83	1256.17	1594.83
Diisobutyl phthalate	107114.00	110002.17	108583.17	1383.67	3042.67	5287.00	69160.50	124830.50	54775.00
Dimethyl sulfoxide	9238.17	7326.83	8817.50	3263.17	3711.33	2055.50	57603.67	57858.83	59429.67
Dimethyl??sulfoxide	32270.33	34048.83	36420.17	7640.67	8088.50	4096.33	5955.17	5951.00	6249.33
dimethyl(tetradecyl)amine	11478.17	10714.33	10048.17	272.00	8.00	238.00	12299.50	8966.50	8030.67
Di-n-butyl phthalate	38722.33	36956.67	40049.50	1306.00	1427.00	4265.33	102049.00	75856.50	54635.33
Dioctyl Phthalate	96089.83	144648.00	109285.50	1421.67	599.50	386.17	78505.67	97427.50	126128.00
Diosgenin	1550.00	1027.67	1235.67	15312.67	11684.00	11647.33	724.67	723.83	605.60
Diphenylamine	1697.67	1038.50	1770.83	430.20	306.83	281.67	2357.50	1819.00	1085.00
Diphenylphosphine oxide	395.50	464.00	501.60	12090.50	11989.67	10605.25	-	322.00	217.67
DL-Norleucine	6956.33	5912.33	6076.00	74381.17	74249.17	26697.00	63655.83	62674.67	61549.33
DodeDecanoyl-L-carnitine D3	733.00	357.83	736.83	44236.83	42853.00	42019.67	507.33	544.67	411.17
D-ribo-Phytosphingosine	531.67	415.00	339.33	21387.00	19047.17	16085.33	933.20	479.33	946.40
D-sphingosine	4055.67	4041.17	3775.17	501474.50	414756.50	143013.33	3824.50	3625.83	1638.33
Ecgonine-methyl-ester (EME)	2435.33	3959.67	4521.67	254.00	244.00	240.60	15399.83	14658.33	17508.00
Enterodiol	14584.50	16890.17	18608.00	27585.17	22842.33	29182.33	734807.00	817666.33	802844.67
Epigallocatechin	-	215.00	-	319.40	370.00	1072.00	818.50	1233.20	719.17
Erucamide	363276.50	362302.83	377225.50	597811.50	587300.50	717360.17	291005.50	288030.17	287320.50
Ethyl 3-(N-butylacetamido)propionate	29016.00	27756.17	32981.50	62738.50	68456.17	71900.67	14728.50	16182.83	14469.50
Exemestane	255.00	291.67	247.60	597.60	414.50	634.00	6226.67	6331.67	4070.50
FAD	218.00	-	-	24997.50	25600.67	21968.67	1758.50	1968.17	2073.33
Fenpropimorph	858.60	454.50	368.60	217.00	-	-	388.40	508.33	692.17
FERULATE	573.00	374.67	325.60	-	-	-	443.00	327.00	344.67
Flavin??adenine??dinucleotide	-	-	-	20590.17	16004.67	20514.33	961.33	251.50	192.80
Flavone base + 3O, O-HexA	-	266.00	7.00	-	-	-	18960.17	18391.33	19535.33
Fluvoxamine	283.00	189.00	428.00	7.00	12.00	81.00	6746.67	7355.17	6206.33
Folic acid	233.00	-	-	12804.50	13486.00	12052.00	813.17	621.00	484.00
Gabapentin	118222.00	129205.83	142433.33	-	-	-	1123.67	2893.83	1557.50
Gabapentin-lactam	19592.83	21983.83	22255.50	222.50	111.00	240.00	185.50	371.33	286.17
GAMMA-CAPROLACTONE	22878.33	19851.33	18442.33	32217.67	32961.67	18027.40	26170.67	27374.50	24210.50
Gamma-glutamylcysteine	197.00	26.00	701.00	2731.67	2215.50	2316.67	430.80	686.67	370.40
gamma-Glutamylleucine	57717.83	58425.67	61823.00	163294.17	196126.83	208765.67	347234.33	402677.17	404163.00
Genistein	228.50	223.50	-	-	-	-	5901.50	5011.50	4841.50
Gentisyl alcohol	515.20	817.50	506.00	-	-	-	31321.50	38709.67	37689.17
Glutamate	332.50	389.00	104.75	360.00	374.00	6.00	8678.67	9763.67	11095.17
GLUTAMIC ACID	4631.33	3727.50	2838.00	4804.50	4872.00	7899.40	3356.17	3521.83	4396.50
Glutamic acid gamma methyl ester	8748.17	7508.50	8990.00	125330.33	137449.17	185976.33	43261.50	42741.33	43378.50
Glutamine	453.50	278.00	935.60	488.33	996.75	444.33	82042.50	81246.83	83689.50
Glutamine; AIF; CE10; CorrDec	369.50	669.67	552.83	212.33	353.80	286.00	215635.83	219492.33	225667.00
Glutamine; LC-tDDA; CE40	458.00	551.00	763.83	544.83	785.67	946.00	120871.50	145703.67	155252.00
Glutamylphenylalanine (isomer of 1503)	12080.67	12774.50	11957.17	82875.17	112968.50	119657.00	65866.17	73621.17	70855.83
Glutaryl-carnitine; AIF; CE30; MS2Dec	9364.83	12470.00	11067.33	167.00	304.20	97.00	301958.17	293911.67	293899.50
Glutathione	145.20	324.67	158.40	991736.83	1046241.67	842311.25	1106.33	1002.83	1253.67
Glutathione oxidized	111.50	17.50	166.00	50312.83	52801.83	58688.00	190.00	608.50	281.17
GLYCEROL-MYRISTATE	398.00	54.20	-	-	-	-	216.50	232.50	328.00
Glycitein	74.00	280.00	8.00	-	-	-	110722.17	111519.00	111143.83
GLYCOCHENODEOXYCHOLIC ACID	314.60	145.17	224.00	-	-	-	2163.50	2284.50	2523.17
GLYCOCHOLATE	22871.50	23393.33	22363.83	2604.33	2828.50	3012.00	4210.50	4474.33	3270.33
Glycohyocholic acid	96377.67	95422.67	96348.83	6623.50	7221.17	9597.33	28943.33	27226.00	26425.17
Glycohyodeoxycholic acid	91050.50	99052.67	100435.00	8721.50	8045.50	5283.00	2301.33	1562.67	1682.33
Glycyl-L-proline	409.00	165.60	412.33	287.50	240.33	13.00	392.83	367.67	131.83
Glycyl-proline; LC-tDDA; CE20	469.50	1189.33	538.17	267.00	82.75	-	58971.67	57565.67	53832.67
Gly-Leu	525.50	590.50	868.17	7577.83	8020.00	8900.00	3682.83	3607.67	5306.67
Guanine	5117.00	3010.17	3011.33	1478.33	2652.50	597.00	2381.67	1408.83	769.83
Guanosine	270.50	364.00	540.33	7725.17	8408.33	8402.67	7454.83	7545.50	7420.50
h_60_epimethendiol	14497.83	12105.83	14750.33	1741.83	1173.50	443.33	269.00	495.00	87.50
Hexanoyl-carnitine; AIF; CE30; CorrDec	5792.50	6213.67	6095.00	80.83	102.83	120.67	352060.00	346874.83	347653.00
HEXANOYLGLYCINE	1645.83	1155.33	1978.00	28.00	228.00	191.00	23690.50	22227.67	23389.67
Hexanoyl-L-Carnitine	10641.17	12821.00	14019.33	3753.17	3765.83	3609.33	462675.83	467046.17	466932.17
Hippuric acid	126434.17	154054.67	165553.67	13823.83	18080.50	19098.00	4162032.50	4106419.17	4152218.00
Hirsuteine	5548.33	6497.83	6111.17	635.83	366.00	255.50	323.60	520.00	389.83
Histidine	35431.00	39875.17	40879.17	6109.33	6403.17	4067.50	157641.17	150718.83	155212.33
Homoserine	8399.83	4969.67	6317.17	5977.50	6779.00	3418.17	82069.67	81760.83	82409.17
Homostachydrine	45354.33	49769.33	50151.17	6203.00	5167.17	2648.00	10448.67	7220.67	12532.83
HP-921; CE30; DDA; WAVNXLRSYAMQNY-UHFFFAOYSA-N	1247495.83	866404.67	1033229.00	1296730.67	848189.50	692994.50	1072867.67	1649081.67	1984928.17
hyocholic acid	382.17	234.33	234.00	397.33	43.00	20.00	1522.17	1187.50	1416.33
Hypoxanthine	1238.67	1787.00	1062.33	2855.33	2375.50	2450.00	8798.83	14662.83	13802.67
Indole-3-acetyl-L-alanine	921.83	773.80	880.83	-	425.00	46.00	144240.17	135970.83	144101.33
Indole-3-carbinol	175660.67	211253.17	227397.17	1869.33	2293.17	1896.00	15578.00	16778.00	15084.83
Indole-3-carboxyaldehyde	17716.33	25425.17	26083.83	10967.50	10575.00	11001.67	26331.67	26014.50	29002.67
INDOLE-3-ETHANOL	774.80	909.17	2091.50	190.00	-	192.00	1435.50	1130.50	1247.33
INDOLEACETIC ACID	638.67	790.83	805.33	207.67	-	-	113000.50	117523.33	117942.00
Indoline	903.33	1774.83	2341.50	612.33	966.83	213.33	473.33	816.83	1742.40
INOSINE	539.50	805.20	298.67	12057.50	13515.67	14230.67	10296.00	8817.17	6721.33
Isobutyryl-carnitine; LC-tDDA; CE10	592518.67	633308.33	638300.33	2318379.33	2268253.83	2135891.00	1645825.50	682202.33	632703.83
Isoleucine	52518.83	52772.17	51392.33	18639.17	25568.00	12911.00	105288.67	122177.17	122204.50
Isotalatizidine	373.60	488.17	199.20	-	-	284.00	4263.67	3200.33	2826.83
IS_PHENYLALANINE-2,3,4,5,6-D5	1037857.17	1065746.33	1076966.50	499327.67	574125.50	614370.67	657400.83	665893.50	664717.17
IS_TRYPTOPHAN-2,4,5,6,7-D5	2800844.50	2977765.00	3017949.17	2084830.50	2284253.83	1957879.75	1300570.33	1535298.33	1545984.33
Kynurenic acid	472.00	264.60	386.33	285.00	-	8.00	8293.83	8470.50	6068.00
KYNURENINE	126545.17	138721.50	140467.83	23460.83	27021.00	25024.33	241202.83	237709.50	233420.50
Lactamide	13092.33	14663.17	11862.50	12139.00	11456.17	12717.33	11829.17	12589.17	15848.33
LACTULOSE	42.00	68.50	225.33	9.33	9.50	35.50	3924.00	1778.83	3906.33
L(+)-Arginine	49176.67	51368.83	54776.33	3048.33	3210.50	2441.00	4063.00	4295.83	4442.67
Lauramidopropyl betaine	119837.83	130953.67	131488.00	128038.50	146206.33	101631.50	34656.33	26347.33	23207.83
LAUROYLCARNITINE	192444.67	126782.00	119677.33	28490.00	180807.83	301033.25	56551.17	50152.33	38773.33
Lauryl diethanolamide	28741.67	30857.67	33377.00	36723.33	32563.33	21664.50	3542.50	3289.67	2352.17
Lauryldiethanolamine	318058.00	311477.50	297107.00	17749.17	43084.17	32577.17	164118.00	109332.67	73076.83
Lauryldimethylamine Oxide	43848.67	48504.17	45108.00	9.00	94.25	136.40	12903.83	10431.67	11293.17
L-beta-Homoleucine	2151.50	2100.00	568.67	81419.33	88326.00	83008.67	5559.00	6522.83	8241.67
L-Carnitine	754578.83	759860.50	773630.67	127085.33	133172.33	85707.00	101576.00	87176.83	93544.67
lenticin	1151057.67	1457252.00	1589847.33	6366.00	6897.83	5429.67	948612.50	1100322.17	1111644.17
L-(+)-Ergothioneine	382.33	325.50	581.60	-	-	-	1197.33	805.17	404.33
Leucine	7089.67	6715.83	7727.33	16768.67	21301.17	11472.17	35129.67	35280.17	38090.33
Leucine_Enkephalin	502656.17	553537.17	589163.17	2125.83	2285.00	6147.67	508653.00	507097.00	501330.00
Leucyl-leucine; LC-tDDA; CE10	2497.67	1791.50	2099.83	2435.17	2418.00	2084.00	10970.33	10598.83	7857.50
L-Glutamine	40.75	156.00	515.67	627.20	746.67	484.00	37179.83	36563.50	19469.67
L-Histidine	21173.83	21475.33	20378.00	19560.33	18237.17	18204.50	96286.67	96788.83	87437.50
LID_235.1805_10.1	11424.33	11133.17	11316.33	32.50	36.00	61.67	799.00	849.50	836.83
Lidocaine-N-Oxide	159.67	441.60	329.33	210.00	10.00	-	2718.17	2587.33	2030.00
?-linolenic acid	1674.00	714.67	718.00	-	-	-	1310.67	1294.33	778.50
Linoleyl-carnitine; AIF; CE30; CorrDec	8306.50	5118.17	4989.67	4200.00	8825.83	30549.20	295.00	111.50	505.00
Linoleyl-carnitine; LC-tDDA; CE20	403922.00	500537.33	514241.50	809.50	119.00	84.67	405.50	288.67	105.67
L-Isoleucine	35319.17	35764.83	44255.17	33911.50	43077.17	24962.50	12860.17	17423.00	9052.00
L-Methionine	563755.83	552458.00	553491.00	365428.67	399258.33	282807.25	135503.67	131722.67	127464.17
Loliolide	10461.67	11256.00	12375.33	16828.50	18520.83	11700.50	26416.67	24266.67	29766.17
L-Ornithine	11025.83	11694.67	11554.50	268.50	245.00	290.00	1304.50	2079.67	1706.17
LPC 16:0	5220699.00	5189795.00	5177396.67	3224083.00	2832935.83	783912.67	180.33	281.00	185.50
LPC 18:1	9666272.83	9306131.00	8897451.33	371606.83	335613.67	186147.67	395.67	183.67	107.00
LPC 18:2	1852430.17	1988089.50	1958110.83	26386.33	23884.67	13376.00	793.17	958.83	519.40
LPC 18:3	407569.67	434026.17	440290.83	4149.17	3943.33	1709.33	510.80	470.20	492.50
L-Pipecolic acid	236676.67	239656.00	242176.33	10077.17	11228.17	12021.67	18104.67	21460.17	20702.83
LUMICHROME	698.50	747.50	1299.83	104772.17	98051.17	83876.33	1656.50	832.33	879.67
LYSINE	30934.83	28940.17	28651.17	8793.33	8705.67	4885.33	27213.33	26991.17	25052.50
LysoPC(0:0/18:0)	233008.50	174902.83	139336.83	9932.33	7998.83	7167.00	249.33	363.50	457.60
MAG	143018.50	138992.50	140618.67	5959.17	5481.33	3133.00	512.00	563.20	782.00
Maltol	633.83	1356.83	3173.50	500529.33	517459.67	220001.00	23401.83	29830.33	27719.00
maltotriose	-	-	7.00	-	-	-	261.00	504.50	15.00
Mefenamic acid	145517.33	165769.17	171648.33	8404.67	8740.50	7866.67	30903.33	30422.17	30388.17
Methionine	1110.33	979.33	474.17	7559.00	8896.17	6679.00	7831.67	7084.50	6166.17
Methylhippuric acid	1025.00	1164.83	1393.00	93934.50	114308.67	94382.50	148516.00	146733.17	146184.33
Methyl-hippuric acid; LC-tDDA; CE20	1173.67	1072.50	1664.83	256.50	277.00	230.00	29469.33	33499.33	34193.50
Methylimidazoleacetic acid; LC-tDDA; CE40	2150.33	2926.50	3199.17	178.00	209.67	78.75	18875.67	20237.83	18837.17
Methyl Salicylate	894.83	1353.33	1723.83	138.50	277.00	453.00	20561.33	5680.17	5128.67
Methyl trans-styryl ketone	493.75	189.67	437.83	301808.50	231492.33	115288.00	236.25	144.60	539.00
Methyltyrosinate	1467.50	1983.33	2236.33	96651.00	95130.33	67150.50	27975.67	30560.67	29542.17
MMV688990	2521.67	3553.83	2610.67	68739.33	65991.17	32337.00	1304.83	1120.67	952.67
Mono-iso-butyl phthalate	11492.50	15809.50	11906.50	2442.17	2218.33	1418.20	53468.83	58238.17	56755.33
monoolein	2858.67	3189.83	3507.83	3129.50	1997.33	1898.67	551.67	365.25	331.00
Morphine_3_Glucuronide	-	-	232.00	198.40	47.33	12.00	27176.67	27149.17	25848.83
Myristamidopropyl betaine	15085.17	19966.33	19172.17	22786.83	22844.17	9835.00	897.50	551.20	909.83
Myristoyl-carnitine; AIF; CE10; MS2Dec	3053.50	3412.67	4496.83	1448277.00	1309301.50	463883.50	909.83	770.33	939.67
Myristoyl-carnitine; LC-tDDA; CE30	185084.00	200852.17	203398.33	5709.00	7131.83	6146.33	866.67	902.33	892.25
N-[1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide	31517.17	34661.67	16600.33	77464.17	64198.33	26678.67	669.60	788.17	427.00
N-(1,3-dihydroxyoctadec-4-en-2-yl)tetradecanamide	3490.33	4012.33	3042.67	5006.00	5959.83	4634.00	2212.17	1352.67	1762.17
N1-ACETYLSPERMINE	265.00	219.00	114.00	1818.17	1184.50	953.33	1847.00	1720.33	2025.67
N1-Methyl-4-pyridone-3-carboxamide; AIF; CE10; CorrDec	474586.50	496181.50	529108.17	9564.83	9721.67	7798.33	1053881.17	1030411.83	1027121.83
N-(2,4-Dimethylphenyl)formamide	10603.00	5869.67	19179.50	9329.83	10242.83	9158.00	11169.50	13496.33	11222.83
N2,N2-Dimethylguanosine	2703.00	2794.33	3212.17	6536.00	8490.50	7261.00	450473.33	120115.50	123600.67
N-[3-(Dimethylamino)propyl]dodecanamide	11314.67	12214.17	11018.67	25.67	108.33	24.60	7151.50	6804.00	6934.33
N6-(DELTA2-ISOPENTENYL)-ADENINE	664.00	1299.33	1162.17	4065.50	3663.50	2687.00	9018.83	11151.17	10302.83
N6-Methyladenosine	4670.17	5190.00	4810.83	229.20	322.00	969.00	35062.17	34969.33	31719.67
N6-Succinyladenosine; AIF; CE30; MS2Dec	421.00	948.83	251.67	48.40	81.00	1736.33	3221.33	2456.33	2155.67
N6-Threonylcarbamoyladenosine	2431.83	2805.17	2981.67	17975.17	26019.67	19341.00	485139.17	595928.17	601441.17
N-Acetyl-5-hydroxytryptamine	2325.50	1357.00	4509.50	100504.33	97682.17	90736.67	6929.17	4416.50	5064.00
N-ACETYL-ASPARTIC ACID	315.33	6.00	214.50	12879.00	17668.33	20056.33	1802.17	1846.67	1655.17
N-Acetyl-cysteine; LC-tDDA; CE20	11.00	190.33	235.33	1302.00	1921.00	2206.33	35543.67	7071.50	7024.17
N-Acetyl-cysteine; LC-tDDA; CE30	368.50	578.75	312.60	1302.00	1921.00	2206.33	150319.17	172680.17	172583.00
N-Acetyl-cysteine; LC-tDDA; CE40	9.00	384.50	270.33	-	-	-	9797.33	7310.50	9244.50
N-Acetylcytidine	4859.83	5783.83	6463.33	3973.17	5537.67	5856.00	320190.50	366459.17	373159.33
N-ACETYLGALACTOSAMINE	347.67	621.50	823.00	9798.50	9484.00	7714.50	3987.50	2716.33	3390.67
N-Acetylglutamic acid	13457.00	12502.67	10664.50	4741.33	5537.67	4810.50	9722.17	10681.50	11218.33
N-Acetyl-leucine; LC-tDDA; CE10	3511.33	3128.83	3861.50	4709.50	5344.00	5363.33	148748.67	153585.00	160876.67
N-Acetyl-leucine; LC-tDDA; CE20	3491.67	5620.67	6389.17	6627.50	7656.17	7500.67	36105.33	36659.83	35621.00
N-Acetylmethionine	545.60	892.67	609.67	10314.67	13163.33	14046.33	34419.67	39433.83	40247.33
N-ACETYLMURAMIC ACID	455.00	827.67	221.67	-	-	-	18612.00	17079.83	16609.00
N-Acetylphenylalanine	2298.83	3019.00	2775.17	13200.50	17940.83	13785.00	81527.33	95342.33	90777.17
N-ACETYLPUTRESCINE	1935.40	1687.50	1443.83	202.00	-	192.00	10746.67	9898.17	10806.67
N-ACETYLTRYPTOPHAN	2732.50	2756.33	2605.33	45265.00	55818.67	43179.75	75527.83	77363.00	74646.33
N-Acetyl-tyrosine; LC-tDDA; CE30	802.80	1765.00	874.17	18619.00	25722.17	26789.67	38057.67	43220.33	40133.67
N-C18:0 Phytoceramide	158.00	239.00	112.50	-	340.00	2821.33	742.33	499.00	436.00
NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamid...	519.33	1070.17	1026.50	204.00	-	273.67	15086.50	54131.00	21574.50
NCGC00169296-02!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydro...	-	189.00	238.00	7.00	366.00	75.00	93021.50	107062.00	106551.83
NCGC00332267-02!N-(2-phenylethyl)acetamide	5763.50	10005.50	10559.67	207.00	231.00	-	7453.67	4115.00	5846.17
NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylprop...	1406.50	1737.50	2569.50	2198.83	1797.83	1026.00	914.33	975.33	915.50
NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic aci...	677.83	1045.60	982.50	235.67	340.20	330.00	1551.83	1118.67	622.33
NCGC00384987-01_C12H15NO4_N-Acetyl-O-methyltyrosine	99525.67	96756.33	95464.67	6.00	134.67	-	96758.33	91138.17	93223.50
NCGC00385291-01_C19H30O8_3-Buten-2-one, 4-[4-(beta-D-glucopy...	206.33	153.17	101.33	227.00	627.50	660.33	4255.67	1961.17	1898.50
NCGC00385316-01_C20H32O3_1-Naphthalenepentanoic acid, 3,4,4a...	816.17	1502.17	1582.50	-	-	-	1429062.33	1452154.83	1462805.33
NCGC00385353-01!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydro...	-	-	260.33	-	193.00	-	147819.50	148845.33	151953.50
NCGC00385536-01!(2E,4E)-N-(1,3-dihydroxy-3-methylpentan-2-yl...	2208.17	1671.17	2321.83	566.17	326.50	435.80	145185.17	171449.83	167559.17
N-(CINNAMOYL)GLYCINE	2309.00	2514.50	3003.33	313.75	353.50	269.00	177959.17	171839.83	169898.50
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE	15365.33	16128.00	17583.83	371.60	489.00	329.00	278776.67	276532.67	281466.83
N-Fructosyl isoleucine	209559.17	223449.67	237975.83	20101.83	23590.50	24584.67	36163.33	36421.17	36480.00
NICOTINAMIDE	39999.67	42838.33	42786.50	89264.00	93467.83	51567.67	22915.00	22844.00	23421.33
NICOTINATE	4899.33	5142.33	5698.00	4354.50	4026.67	4544.33	3766.83	4467.83	4504.33
Nicotine	59438.50	56222.33	55120.33	20604.50	20769.33	22232.33	5565.00	6543.17	5371.83
Nicotinic acid	508.67	210.17	1104.00	126.80	692.00	459.00	2804.00	2891.17	3298.17
N-Isovalerylglycine	1929.17	1610.67	1080.83	178.50	253.40	361.00	13860.50	14759.17	11635.67
N-lauroylethanolamine	10048.83	12216.67	14078.50	9831.00	8651.17	4497.50	12125.00	12570.83	11023.50
N-Methyldodecylamine	19900.50	20590.83	18085.33	20.00	37.00	23.83	9734.00	9084.33	8833.67
N-METHYLNICOTINAMIDE	714.80	1252.00	545.00	426.50	277.00	184.67	197298.50	239230.17	238030.00
N,N-Dimethyldecylamine	1080.00	842.83	946.17	7148.50	6967.17	7338.67	194.80	168.67	576.83
N,N-Dimethyldecylamine oxide	449.67	396.00	324.83	20103.17	20215.00	17974.00	481.67	435.50	378.67
N,N-Dimethyldodecylamine	1246.33	1569.17	1211.33	15050.00	14537.33	8213.83	1870.33	1881.17	1579.67
N,N-Dimethyldodecylamine N-oxide	68198.83	67120.50	65884.00	2729.33	6551.33	4929.67	34719.33	23871.50	19013.00
N,N-Dimethylguanosine; LC-tDDA; CE40	40565.67	42571.33	44367.33	6501.50	8446.50	4860.33	1831812.00	2174384.17	2201863.50
N-(n-octyl)-2-pyrrolidinone	11544.83	12143.50	12887.00	3098.50	3933.33	3180.50	8381.83	7775.33	8086.67
Nonaethylene glycol	7824.17	6609.17	7006.00	3657.33	2894.83	1511.00	35568.83	32794.50	33761.83
Norethindrone	715.25	226.50	353.80	783.33	383.00	405.00	4618.67	6028.17	4827.33
Norharman	4679.33	4461.00	4499.33	6260.50	5007.00	1912.33	4775.33	4009.33	3736.67
N(PAI)-METHYL-L-HISTIDINE	3012.67	1991.67	4437.67	274.50	352.33	225.00	27049.67	32506.83	28747.83
O6-MeG	31477.83	27332.83	32902.00	66.33	104.50	368.33	1495218.33	1423032.00	1374844.50
Octaethylene glycol	11419.17	10129.67	11706.17	-	283.25	392.50	8712.00	11401.00	13496.50
OCTANOYLCARNITINE	20128.67	21858.83	22015.83	-	-	-	2150478.50	2176205.00	2171639.17
Octenoyl-carnitine; LC-tDDA; CE10	202742.67	226114.83	223999.17	13478.83	14222.83	16538.67	4154976.50	4308820.67	4319802.67
Octenoyl-carnitine; LC-tDDA; CE30	1052851.67	1144450.50	1180119.83	52.50	203.50	246.00	30418338.33	30623681.67	30420820.00
Oleoyl Ethanolamide	49348.83	52103.33	51482.17	19917.50	16934.67	6481.00	1841.00	1603.33	1221.67
Oleoyl-L-Carnitine	1261248.17	1236199.83	1206199.17	617.00	2660.50	4939.25	443.00	189.00	394.33
oroxindin	-	23.00	120.00	197.00	251.00	733.00	51210.50	76023.50	76248.00
ortho-Chlorophenylpiperazine	17396.17	18231.67	16319.17	287.33	216.00	134.33	1249.17	1788.17	1371.50
Ortophosphate	746.80	519.83	387.17	147962.50	162844.67	104024.83	224.17	260.50	701.83
Palmitoylcarnitine	450336.00	506196.83	524068.17	5734.83	9738.67	10639.50	1186.20	602.33	649.60
Palmitoyl-carnitine; AIF; CE30; CorrDec	2224.83	2613.67	4907.17	4080767.33	3721884.17	1461702.17	90.50	79.17	310.50
Palmitoylcarnitine cation	26755.17	13832.17	17161.33	40317.17	78511.50	61570.50	670.67	860.80	567.40
Pantethine	6.00	6.00	-	253.00	-	-	750.00	277.50	363.40
PANTOTHENATE	4927.17	5425.83	6096.00	612206.33	736148.17	335774.33	102537.50	55058.50	69435.00
PANTOTHENIC ACID	18130.17	26655.67	38479.00	1663512.00	1797727.83	1671622.33	191285.83	199968.00	80102.67
Paraxanthine	549464.33	672543.50	727677.67	-	6.00	-	37259.83	45000.83	43884.67
Paroxetine	8901.00	11286.50	9858.83	-	-	-	779.17	558.20	921.60
PC(16:0/0:0)	4668203.17	4924278.33	4852889.83	6017426.17	7250011.83	3452789.83	501.00	837.75	200.60
PC(16:0/18:1(9Z))	3705560.67	3754158.17	3789461.00	3773020.83	4238564.17	3669517.50	17055.17	11594.00	11081.00
PC 17:0-20:3-d5_ISTD	5481.00	7093.67	7540.17	30202.00	22534.67	15898.00	189.40	346.00	366.75
p-Coumaraldehyde	488.83	978.80	752.50	-	-	195.00	16504.17	16382.17	17724.83
Petiline	18565.33	17861.67	16650.00	-	14.00	188.00	10317.33	10832.67	10584.67
Phenylacetylglutamine	865.17	1335.17	865.67	5902.67	6241.00	2840.17	700718.67	832555.67	806290.67
PHENYLACETYL-GLUTAMINE	895.50	776.00	914.67	6164.17	5614.67	3031.33	251410.17	247749.17	133221.33
Phenylalanine	592.67	791.33	982.17	326.00	247.67	309.00	1674.67	1822.17	1700.67
PHENYLETHANOLAMINE	2747526.33	2817114.17	2836399.50	8556377.33	8877619.67	4225154.50	1692887.00	1721637.17	1746021.67
Phenylethylamine	38644.17	38438.33	36968.50	1476.50	1414.67	1476.17	14166.17	17419.67	13126.33
Phosphorylcholine; LC-tDDA; CE30	407.00	146.00	265.75	149429.33	149606.17	133179.67	1150.00	1157.17	585.83
Phosphorylcholine; LC-tDDA; CE40	126.25	78.75	196.50	5708.83	3227.33	13654.50	194.83	393.00	425.50
Phthalic acid	37201.50	47715.83	32316.67	1972.17	2502.67	3133.00	32472.67	38443.00	39885.83
Phytosphingosine	787.17	1071.83	730.17	20082.50	19577.17	15939.67	622.50	467.00	271.20
Phytosphingosine (not validated, isomer of 1696)	11659.00	11924.83	11516.67	1419.33	3255.83	2758.33	8040.33	4238.67	3496.17
Picolinic acid	430.40	636.00	614.33	300.33	336.67	248.00	36123.50	43508.67	46375.83
Pilocarpine	5488.83	4340.83	4964.50	684.17	1814.50	709.00	8042.67	10367.83	13630.17
Pipecolic acid	8291.50	8315.33	8917.17	3645.50	3380.67	2311.00	12796.67	14633.00	13054.67
Piperine	320393.83	333102.33	328166.50	288.00	-	-	841.00	1005.67	597.83
Pirimicarb-desamido	2560.33	2748.33	3310.17	353.25	370.25	144.00	18153.83	18066.50	18142.50
P-OCTOPAMINE	158186.83	157525.17	165311.83	233406.83	232703.83	114580.00	74845.67	74082.00	77973.50
Prolinamide	1810.83	2183.67	2054.67	-	-	-	530.50	477.83	478.60
PROLINE	7182.83	8039.83	8185.83	435.00	588.00	623.00	724.50	910.33	1362.83
Proline betaine	789517.83	787814.67	803289.83	4104.83	4073.33	2800.40	153952.00	131923.83	142516.67
PROPIONYLCARNITINE	937203.17	923285.00	907564.50	853147.67	900649.83	430624.50	849664.50	852584.83	851841.00
PURINE	1055191.67	923922.00	1234946.83	213327.83	245318.00	273010.83	870917.00	423001.67	638912.50
Purine; CE30; DDA; KDCGOANMDULRCW-UHFFFAOYSA-N	1244357.83	717050.50	1058117.33	229599.00	279662.83	298988.83	614768.00	531377.17	739932.17
Putrescine	783.00	1147.33	874.83	13299.33	15526.83	10486.33	12947.67	12550.00	12422.33
Pyridine	9956.00	11410.50	11043.83	1760.33	1978.67	5835.67	3602.67	4165.17	2846.83
Pyridoxal	1470.50	1056.83	1314.50	209.80	291.60	264.00	35475.50	2321.00	1862.33
Pyridoxine	39248.00	40910.67	42102.83	352763.00	370054.00	370311.67	30297.83	55564.00	79783.00
PYROGLUTAMATE	10030.50	11225.33	13080.83	5081.50	7039.67	4701.33	3304960.33	3278059.00	3261952.50
PYROGLUTAMIC ACID	1320.00	1622.83	1450.67	2457.00	3236.00	3182.33	525592.33	629653.50	641628.00
Quetiapine	666329.67	675600.33	650253.00	-	-	-	805.80	310.00	650.00
Quinaldic acid	329.25	291.25	506.20	1825.17	2230.00	2090.00	6443.67	5337.33	6171.67
Quinoline; LC-tDDA; CE30	1693.83	1487.00	2229.00	558.00	930.83	475.33	5140.67	2624.67	2562.17
Quinolone	1235.00	660.67	722.17	3505.50	4292.33	4358.00	11636.67	15079.50	14411.67
(R)-4-((3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-...	277.40	175.67	358.60	566.00	1737.75	487.00	590.00	439.00	534.00
(R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,1...	5919.33	8526.83	6292.50	184.00	133.33	268.00	334.50	204.50	232.00
(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethy...	5507.83	5914.83	4119.33	652.00	165.00	727.00	8860.67	5764.67	5814.00
(R)-4-((3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydrox...	762.17	2064.83	1102.33	63.83	135.25	502.50	913.33	943.17	1124.17
(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-...	2701.83	3553.67	3676.00	529.00	200.00	1158.00	253.50	266.00	174.33
(R)-4-((5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-dioxohe...	217.00	309.50	125.75	462.40	166.50	755.00	417.50	328.50	1001.00
RIBOFLAVIN	4314.17	4990.00	4660.50	16430.33	15704.00	11811.75	14763.00	12791.17	16653.00
(R)-(-)-Phenylephrine	45738.00	48550.67	45235.67	2163.17	2132.50	2520.50	18976.83	18356.83	16002.67
S-Adenosyl-L-homocysteine	4097.00	4626.33	4291.33	16325.33	17447.17	17983.00	14326.00	12782.83	14100.50
Sarcosine; AIF; CE10; MS2Dec	19742.33	18521.17	18812.00	58401.50	54623.33	26656.00	13982.67	14473.33	16316.00
Serotonin	4170.33	5696.00	5057.17	7.00	-	-	2271.00	1737.83	3474.33
Serylleucine	504.00	659.50	357.00	3449.33	4146.00	3441.67	6911.50	3461.17	3340.00
S-Methyl-methionine; LC-tDDA; CE20	301.60	339.80	531.00	-	-	-	741.25	255.80	561.50
sn-Glycero-3-phosphocholine	15469.33	10828.33	13799.83	9790.17	6378.67	9335.00	69122.67	67625.83	66646.17
SPERMIDINE	4540.50	4376.33	4890.17	2784031.00	2689348.17	1280454.17	69383.33	65629.83	62436.33
SPERMINE	3905.33	1525.67	1010.33	424884.67	627886.00	322350.17	97856.33	100590.83	103469.17
SPHINGANINE	10102.83	6689.50	6338.17	5944.50	9329.33	20520.25	4461.83	3380.17	2439.67
Sphinganine (C17 base)	688.33	386.00	326.83	394.67	347.50	1320.00	451.67	872.50	513.25
SPHINGOMYELIN	628158.50	599024.83	533597.33	253508.83	282495.33	160925.00	5039.83	3360.50	3236.00
Sphingosine	242132.50	235095.17	228501.00	10022.00	9181.67	7139.00	10961.00	8623.33	8801.17
Stearoyl-carnitine; LC-tDDA; CE20	223340.33	234271.50	243440.00	1233.00	2237.00	2584.00	1015.83	756.20	531.20
Stearoyl-L-Carnitine	2530.67	2879.00	2688.00	1237889.67	1131837.17	423311.33	781.00	900.83	1104.67
Stercobilin	5268.00	6405.83	6614.00	-	-	-	715240.50	739907.50	758136.67
TAG(50:1)	194976.50	189834.33	16338.83	109471.83	79582.67	42001.33	1120.83	1700.67	1720.33
Taurine; AIF; CE10; CorrDec	531.67	796.00	806.20	6.50	370.50	9.00	7281.67	9143.50	8898.67
Taurocholic acid	395.40	147.80	267.00	-	-	231.00	1252.00	2505.00	2497.50
Taurodeoxycholate	1934.83	4022.83	3927.17	-	270.00	233.00	633.40	586.75	202.50
?-Tauromuricholic acid	353.50	306.00	739.83	-	255.00	-	2006.67	1603.33	2111.17
TAUROURSODEOXYCHOLIC ACID	202.00	128.50	446.00	-	-	-	536.67	146.20	458.50
Theobromine	223424.50	247132.67	261157.17	-	206.00	-	17650.67	19033.33	19909.33
THIAMINE	1745.50	1069.33	603.33	10287.00	12492.33	22184.33	2687.17	3999.00	3346.83
Thionin	2217.40	1482.33	836.00	1917.33	2007.17	1774.67	1676.83	1445.33	3452.00
Thymine	1657.33	1605.33	1895.67	53128.17	46803.33	200643.33	12599.50	12032.50	12230.50
TIGLYL GLYCINE	9301.17	9657.00	13462.67	753.50	827.17	834.60	484857.33	563977.33	561344.17
Tramadol	89999.83	87229.00	85591.50	-	105.00	-	746.33	819.17	631.83
Trazodone	1437745.50	1461750.00	1414237.67	106.00	-	-	3557.83	2893.67	1456.33
TREHALOSE	666.50	260.00	223.00	-	109.00	-	3773.83	2854.17	3937.17
Tri(butoxyethyl) phosphate	63609.83	59096.17	58645.50	125918.00	110027.00	57938.33	87349.00	57067.67	47911.67
Tributylamine	2212.67	2864.67	2775.67	227029.83	234391.33	116155.33	1938.00	1255.17	1218.00
Tricin	211.00	-	271.50	-	-	-	1184.00	895.83	883.67
Triethyl phosphate	37024.00	34434.00	34918.67	6291.50	6182.00	5176.17	262.17	679.80	1001.25
TRIMETHYLAMINE	25314.17	30805.67	33937.33	1106.50	1113.17	1229.00	22623.33	27367.83	27081.83
TRIMETHYLAMINE N-OXIDE	15298.33	16469.50	14442.50	-	-	-	172773.33	176679.33	163441.33
Tri-N-butyl phosphate	429407.17	410243.17	375864.67	30011.17	26006.67	13514.67	27824.83	28619.50	24633.67
Triphenylphosphine oxide	107732.17	105350.33	100711.33	14841.83	16126.67	16391.17	129356.50	96554.83	90944.33
Tryptamine	557.17	519.83	743.67	1823.33	2125.83	1615.00	176227.83	200909.33	209543.50
Tryptophan	4657315.17	4792663.83	4886695.33	1612700.17	1786492.17	1544318.75	4239404.67	4974467.67	4947171.50
Tyramine	4037.17	4451.00	4644.83	953.33	945.83	607.33	38412.17	36362.33	37277.00
Tyrosine	1824.50	1592.33	2242.17	1776.33	1476.67	2070.33	2683.17	2340.33	1439.33
URACIL	339.83	338.50	720.33	431.00	463.25	365.00	141.20	282.50	98.60
Uric acid	26686.50	29474.17	29152.00	-	-	-	680.50	668.83	773.17
URSOCHOLIC ACID	32909.83	34986.17	36954.17	4624.00	4493.50	2572.50	83064.50	73921.50	69353.17
URSODEOXYCHOLATE	6506.83	7413.00	7865.67	450.50	214.50	-	114.33	218.67	425.00
Valeryl-carnitine; AIF; CE30; CorrDec	234870.17	76253.67	321728.83	23742.33	23989.33	22029.33	559111.67	553564.83	520816.83
Valine	263071.33	355860.83	273104.83	175497.50	187612.50	169533.00	148555.00	109005.67	106924.33
Valsartan	16135.67	18645.17	19117.83	275.50	209.00	451.50	649.50	243.83	187.50
Voacamine	289.00	258.50	198.50	-	-	-	-	-	215.00
Walleminone	307.67	1105.80	722.00	185.00	6.00	193.00	2382.83	2323.67	2453.67
Xanthine	1200.33	2751.50	5349.83	1631.83	2452.00	2697.00	22465.33	22932.50	24155.50
XANTHOSINE	391.50	525.67	670.67	125.00	47.00	94.50	30075.67	27740.17	27844.33
(Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2...	189.00	154.67	146.00	227.50	-	-	346.50	378.67	910.50
(Z)-9,12,13-trihydroxyoctadec-15-enoic acid	17754.00	17392.33	19396.50	1858.00	3606.17	5480.25	4898.00	2780.17	3463.33

Factors:

F1	Source:Blood \| MS2 CE:15V
F2	Source:Blood \| MS2 CE:30V
F3	Source:Blood \| MS2 CE:45V
F4	Source:HepG2 cells \| MS2 CE:15V
F5	Source:HepG2 cells \| MS2 CE:30V
F6	Source:HepG2 cells \| MS2 CE:45V
F7	Source:Urine \| MS2 CE:15V
F8	Source:Urine \| MS2 CE:30V
F9	Source:Urine \| MS2 CE:45V