Metabolomics Workbench : NIH Data Repository : Analyze Studies

Metabolite structure	F1	F2
10-hydroxy-2E,8E-Decadiene-4,6-diynoic acid	16613.56	16699.90
10-hydroxy-8E-Decene-2,4,6-triynoic acid	44391.93	45182.80
10-hydroxy-hexadecan-1,16-dioic acid	4412.33	4725.00
11-amino-undecanoic acid	16343.75	20595.60
11-amino-undecanoic acid + 2.2291453	17698.40	14480.17
11-deoxy-PGE2	3921.50	4393.86
12,13-dihydroxy-11-methoxy-9-octadecenoic acid	11108.75	13665.55
12-amino-dodecanoic acid	43595.93	41538.08
12beta-Hydroxy-3-oxo-5beta-cholan-24-oic Acid	32969.20	304824.57
12beta-Hydroxy-3-oxo-5beta-cholan-24-oic Acid + 11.763144	301793.00	97515.14
12beta-Hydroxy-3-oxo-5beta-cholan-24-oic Acid + 11.771585	88952.33	2260976.75
12-oxo-10Z-dodecenoic acid	5468.40	7259.80
12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid	3469.57	3207.10
12-oxo-9-octadecynoic acid	3546.50	3595.75
12S-hydroxy-16-heptadecynoic acid	7070.86	6844.00
12Z,15Z-octadecadienoic acid	19752.67	32699.50
13E,17-octadecadienoic acid	7340.00	7491.80
13E,17-octadecadienoic acid + 12.058383	17704.62	12295.54
13E,17-octadecadienoic acid + 12.097107	11785.30	14290.38
13E,17-octadecadienoic acid + 12.271337	6484.79	5009.77
13E,17-octadecadienoic acid + 12.398164	6554.07	5806.00
13E,17-octadecadienoic acid + 12.724177	8150.00	11906.91
13E,17-octadecadienoic acid + 13.15102	16435.50	20220.00
13E,17-octadecadienoic acid + 13.92513	31976.00	21494.12
13E,17-octadecadienoic acid + 14.149445	45323.67	35126.75
1,3-Propanediamine	4074.08	4400.00
(+/-)14,15-EpETrE	8272.83	9345.22
(+/-)14,15-EpETrE + 12.448101	9181.67	11931.00
14-Hydroxy-6-O-methylerythromycin A	4685.45	4042.00
14-Hydroxy-6-O-methylerythromycin A + 0.8525497	2660.67	2537.62
14-methyl-8E-hexadecenoic acid	7715.00	3213.60
15-hydroxy-pentadecanoic acid	12458.33	9892.20
1-(5-Ketohexyl)-3-methylxanthine	5991.21	7056.31
15-methyl-15S-PGD2	15628.67	17576.18
15-methyl-15S-PGD2 + 10.247615	7446.62	8406.70
15-methyl-15S-PGD2 + 10.27949	19177.50	19548.00
15-methyl-15S-PGD2 + 10.482876	10136.38	8575.70
15-methyl-15S-PGD2 + 10.602501	7049.57	8508.55
15(R)-HEDE	6772.80	8125.50
1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(7Z,10Z,13Z,16Z-doc...	36353.25	34275.33
16a-Hydroxydydrogesterone glucoronide	10046.21	10783.82
16-hydroperoxy-9Z,12,14E-octadecatrienoic acid	9687.31	9772.12
(17Z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-h...	22492.14	25442.33
18-oxo-nonadecanoic acid	13386.00	13578.29
18-oxo-nonadecanoic acid + 13.62461	18842.73	35742.89
19-Oxotestosterone	15664.00	17563.40
1-(9Z,12Z,15Z-octadecatrienoyl)-2-docosanoyl-sn-glycerol	1655.00	2032.75
1-(9Z,12Z-octadecadienoyl)-rac-glycerol	8329.80	12895.80
1-(9Z,12Z-octadecadienoyl)-rac-glycerol + 11.463017	5978.75	4957.20
1-(9Z-hexadecenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycerol	29883.67	35660.83
1-(9Z-hexadecenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycerol ...	38060.50	27004.20
1-(9Z-hexadecenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycerol ...	36987.50	20006.33
1a,1b-dihomo-15-deoxy-delta-12,14-PGD2	8186.90	11525.73
1a,1b-dihomo-15-deoxy-delta-12,14-PGD2 + 14.310595	9231.33	16962.00
1alpha,25-dihydroxy-11beta-methoxyvitamin D3 / 1alpha,25-dih...	12089.71	12367.67
1alpha,25-dihydroxy-24-oxovitamin D_3 / 1alpha,25-dihydroxy-...	6684.33	8058.00
1alpha,25-dihydroxy-24-oxovitamin D_3 / 1alpha,25-dihydroxy-...	20691.75	16912.22
1alpha,25-dihydroxy-26,27-dimethyl-24a-homo-22-oxavitamin D3...	36116.33	42328.50
1alpha,25-dihydroxy-26,27-dimethyl-24a-homo-22-oxavitamin D3...	41477.43	33433.67
1alpha,25-dihydroxy-26,27-dimethyl-24a-homovitamin D3 / 1alp...	42472.00	24739.75
1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)vitamin D3 / 1alp...	16717.92	13646.69
1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)vitamin D3 / 1alp...	5782.50	7390.86
1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)vitamin D3 / 1alp...	12792.22	14282.83
1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)vitamin D3 / 1alp...	98597.80	100621.53
1alpha-hydroxy-21-nor-20-oxavitamin D3 / 1alpha-hydroxy-21-n...	4362.17	4088.25
1-Aminocyclohexanecarboxylic acid	11141.64	11728.23
1-Aminocyclopropane-1-carboxylic acid	22644.42	23121.38
1-Aminocyclopropane-1-carboxylic acid + 1.0320593	8976.25	6296.00
1beta,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3 / 1bet...	19537.25	18256.75
1beta,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3 / 1bet...	78741.67	44243.00
1-Cyclohexene-1-acrylic acid, 2,6,6-trimethyl-3-oxo-	4601.25	5220.50
1-eicosanoyl-rac-glycerol	60282.20	147108.67
1-heneicosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn...	296594.12	187624.67
1-heptadecanoyl-rac-glycerol	130964.67	42663.00
1-hexadecanoyl-sn-glycerol	69745.13	90315.93
1-hexadecanoyl-sn-glycerol + 13.626357	963607.89	1294197.90
1-Hexadecylamine	223623.73	228296.93
1-Hexadecylamine + 10.400761	5204.33	6288.57
1-Hexadecylamine + 10.868318	6593.00	6727.25
1-Hydroxytetrahydrocannabinol	11196.36	8183.71
1-Methyladenosine	12719.50	14161.20
1-Methyladenosine + 1.763941	14021.38	8152.00
1-Methylguanine	13107.80	8784.00
1-Methylinosine	9969.56	10091.17
1-octadecanoyl-rac-glycerol	83255.64	130834.18
1-octadecanoyl-rac-glycerol + 14.683342	1016919.67	1633152.42
1-Pyrrolidinepropanol, a-(4-hydroxycyclohexyl)-a-phenyl-, ci...	4948.25	5495.33
(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid	8172.00	9399.00
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid	11042.60	11614.21
20alpha-Dihydroprednisolone	126889.07	138756.67
20-oxo-heneicosanoic acid	28256.50	29501.00
20-oxo-heneicosanoic acid + 14.685812	29037.43	44939.75
(22S)-1alpha,25-dihydroxy-22-ethoxy-26,27-dimethyl-23,24-tet...	7026.50	8140.75
2,3,4-Trihydroxybenzylhydrazide	6779.88	5595.00
2,3-Butanediol	5743.50	7084.00
(23R)-1alpha,23,25-trihydroxy-24-oxovitamin D3 / (23R)-1alph...	8576.80	5234.60
(23R,25R)-1alpha,25-dihydroxyvitamin D3 26,23-lactone / (23R...	26675.50	26623.50
2,4-Diamino-6,7-dimethoxyquinazoline	7942.50	14921.25
2,4-octadienal	5585.31	5278.83
(24S)-1alpha,24-dihydroxy-22-oxavitamin D3 / (24S)-1alpha,24...	52327.29	29641.50
25-hydroxy-26,27-dimethylvitamin D3 / 25-hydroxy-26,27-dimet...	71092.78	49835.71
2,6-Xylidine	5386.50	4367.25
2alpha-methyl-3-epi-1alpha,25-dihydroxyvitamin D_3 / 2alpha-...	50703.83	42767.00
2-Amino-2-methyl-1-propanol	35068.77	38943.46
2-Amino-2-methyl-1-propanol + 1.0689027	14474.38	10900.67
2-Amino-2-methyl-1-propanol + 3.3348465	16983.83	19404.33
2-Amino-3-methyl-1-butanol	3440130.71	3382108.00
2-Amino-3-methyl-1-butanol + 10.058224	149312.50	171789.58
2-Amino-3-methyl-1-butanol + 1.0159793	16483.00	77403.50
2-Amino-3-methyl-1-butanol + 10.313345	101461.31	175076.46
2-Amino-3-methyl-1-butanol + 10.319972	74280.89	183218.44
2-Amino-3-methyl-1-butanol + 10.468969	158279.57	299718.46
2-Amino-3-methyl-1-butanol + 10.586369	138751.64	167301.85
2-Amino-3-methyl-1-butanol + 10.693879	372023.07	430734.36
2-Amino-3-methyl-1-butanol + 10.736109	634265.00	249861.56
2-Amino-3-methyl-1-butanol + 10.86486	110457.38	197771.22
2-Amino-3-methyl-1-butanol + 11.016444	120952.50	237306.46
2-Amino-3-methyl-1-butanol + 11.051004	133189.75	207242.85
2-Amino-3-methyl-1-butanol + 11.264595	445412.50	499440.71
2-Amino-3-methyl-1-butanol + 11.280685	199055.46	241505.23
2-Amino-3-methyl-1-butanol + 11.496505	264123.38	325546.91
2-Amino-3-methyl-1-butanol + 11.9133625	76538.62	143875.00
2-Amino-3-methyl-1-butanol + 12.4143095	142825.11	297999.55
2-Amino-3-methyl-1-butanol + 12.450909	250595.89	388908.25
2-Amino-3-methyl-1-butanol + 8.0993805	29479.30	30011.17
2-Amino-3-methyl-1-butanol + 8.170508	48876.10	44089.58
2-Amino-3-methyl-1-butanol + 9.991623	95057.64	136221.46
2-amino-8-oxo-9,10-epoxy-decanoic acid	3428.62	3740.50
2-Aminomuconate 6-semialdehyde	7663.80	2602.33
2-Aminopropanol	1749775.86	1002085.69
2-Aminopropanol + 0.9913629	9735.25	6272.60
2-amino-tetradecanoic acid	4470.85	4954.00
2-amino-tetradecanoic acid + 10.134841	34075.07	34845.40
2-amino-tetradecanoic acid + 12.543868	3155.00	3184.86
2-amino-tetradecanoic acid + 9.669059	4503.50	4549.47
(2-Chlorophenyl)diphenylmethane	14492.21	14440.67
2-decylenic acid	6109.23	5570.36
2-decylenic acid + 13.459225	49698.87	54463.27
2-Deoxyglucose	65038.07	22276.75
2E,5Z,8Z,11Z,14Z-eicosapentaenoic acid	156624.00	154511.55
2-glyceryl-PGE2	9380.67	5618.83
2-glyceryl-PGE2 + 12.472144	17715.33	12503.00
2H-1-Benzopyran-6-acetic acid, 7-hydroxy-8-methoxy-2-oxo-	7956.91	8040.33
2-Hepten-4-yn-1-amine, N,6,6-trimethyl-, (E)- Metabolite	5362.17	4898.67
2-hexyl-2-decenoic acid	4059.62	6770.44
2H-Indol-2-one, 1,3-dihydro-7-hydroxy-4-[2-(propylamino)ethy...	2330.29	2347.83
2-Hydroxyadipic acid	93133.86	172013.54
2-Hydroxyadipic acid + 3.352259	5534.50	4796.25
2-Hydroxy-C18-cerebroside	15819.00	15401.00
2-hydroxypyridine	14873.67	17224.67
2-ISOPROPYL-3-METHOXYCINNAMIC ACID	6831.14	6800.27
2-Methyl-3-ketovaleric acid	8344.90	4702.20
2-Methylbutyrylglycine	12921.08	11398.50
2-Octenedioic acid	5467.90	5966.75
2-Octenedioic acid + 5.5574355	5269.80	4750.33
2-octynoic acid	4245.20	4147.33
2-Propylglutaric acid	5502.55	11934.50
2-Propylisonicotinic acid	3856.20	3028.67
2-propyl-tridecanoic acid	9280.33	8486.50
2-Pyrrolidinone	18480.57	23288.83
2-Pyrrolidinone + 1.6357447	29098.00	16248.00
2-Pyrrolidinone + 2.522629	18680.83	16117.89
2-Pyrrolidinone + 2.8083608	27911.79	21768.85
2R-aminoheptanoic acid	214130.43	222340.00
2R-aminohexadecanoic acid	4010.15	5001.36
2R-aminohexadecanoic acid + 13.288761	37012.17	36350.70
2R-aminohexadecanoic acid + 13.590611	5912.60	3709.18
2-tetracosanamidoethanesulfonic acid	6997.17	6495.50
2-Thiopheneacetic acid, 5-(hydroxyphenylmethyl)-alpha-methyl...	2939.00	2243.83
3-(2,5-dimethoxyphenyl)propanoic acid	2753.43	3738.67
3-(2,5-dimethoxyphenyl)propanoic acid + 6.3427806	39095.86	36955.69
3,4,5-Trimethoxycinnamic acid	23563.36	15646.83
3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione	6192.12	9631.00
3,4-Methylenedioxymethamphetamine (MDMA)	4118.78	3744.50
3,5-hexadienoic acid	5273.14	9175.12
3,5-hexadienoic acid + 8.570685	17543.44	20000.00
3,5-hexadienoic acid + 8.683599	17510.58	15768.40
3,6,8-dodecatrien-1-ol	3531.25	3353.10
3,6-octadecadiynoic acid	12664.33	14451.44
3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic A...	35983.20	36428.20
3alpha,6alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oi...	270269.80	164681.75
3-Amino-2-piperidone	12113.36	11084.46
3-Aminopropanal	13815.79	11462.46
3-Aminoquinoline	5026.33	4309.71
3-(a-Naphthoxy)lactic acid glucuronide	11955.93	17868.54
3a-OH Desogestrel	26084.67	16548.00
3-butyrl propionic acid	10004.21	9704.42
3E,13Z-octadecadien-1-ol	26922.18	57228.33
3E,5E-tridecadienoic acid	161554.88	169447.27
3E,5E-tridecadienoic acid + 10.800648	4222.14	4309.07
3E,5E-tridecadienoic acid + 13.773804	20284.60	21819.00
3E-undecenoic acid	4701.75	4029.75
3-Hexenedioic acid	23756.00	27605.38
3-Hydroxy-4-methoxyphenylacetic acid	9219.47	9378.40
3-Hydroxycapric acid	8563.45	12824.20
3^-Hydroxytrimethoprim	6635.85	6813.82
3-Indoleacetic Acid	36713.36	46368.38
3-Indolepropionic acid	27446.50	18939.62
3-keto palmitic acid	14720.60	14767.80
3-keto palmitic acid + 10.811782	7949.10	9325.00
3-keto palmitic acid + 10.880233	8338.92	6434.27
3-keto palmitic acid + 11.058536	6009.00	6909.27
3-keto palmitic acid + 11.088067	7416.22	10772.08
3-keto palmitic acid + 11.44697	5299.50	6600.43
3-keto palmitic acid + 11.591741	18826.44	16193.77
3-Methylamino-1,2-propandiol	11914.14	11159.42
3-Methylamino-1,2-propandiol + 9.939783	17217.14	17737.40
3-methyl-hexanoic acid	4493.60	4614.60
3-Methylsuberic acid	6527.92	13345.85
3-methyl-tetradecanedioic acid	50907.60	48966.67
3-Methylxanthine	7831.25	15106.00
3-Methylxanthine + 2.9964917	4407.58	4675.12
3-O-Methyldobutamine	4669.10	4178.11
3-O-Methyldobutamine + 9.541246	13425.47	12442.40
3-O-Methyldobutamine + 9.645908	6666.00	9149.60
3-O-Methyldobutamine + 9.693114	7481.21	6835.73
3-oxo-4-pentenoic acid	10860.62	8052.11
3-Oxochola-1,4,6-trien-24-oic Acid	27270.50	21681.00
3-PINANONE OXIME	26555.43	22310.69
3R-hydroxy-5Z-dodecenoic acid	6141.91	7138.69
4,7,10,13-hexadecatetraenoic acid	3560.50	3609.27
4-Amino-6,7-dimethoxy-2-(1-piperazinyl)quinazoline	3991.00	2589.20
4-Amino-6,7-dimethoxy-2-(1-piperazinyl)quinazoline + 3.36473...	16191.75	4169.00
4-Amino-6,7-dimethoxy-2-(1-piperazinyl)quinazoline + 3.89459...	3626.17	6520.00
4-Aminobutyraldehyde	10888.07	15637.21
4-Aminobutyraldehyde + 0.93856245	117545.50	125450.17
4-aminohippurate	4065.86	4603.50
4-Chloro-N1-methyl-N1-(4-carboxy-2-hydroxy-2-methylbutyl)-m-...	99764.27	98856.93
4-Hydroxybenzyl cyanide	26754.64	15236.08
4-Hydroxypyridine	42242.00	38474.43
4-Methylpentanal	9025.93	9772.67
4-Methylpentanal + 6.627116	4727.17	3894.14
4-Pyridoxic acid	8596.00	10776.00
4Z,7Z,10Z,13Z-eicosatetraenoic acid	68796.17	25094.00
5-(3,4-Dihydroxy-1,5-cyclohexadien-1-yl)-5-phenylhydantoin	17547.12	19282.20
5,6-Dihydrouridine	4410.60	4882.62
5,7-nonadienoic acid	16333.20	25918.25
5,7-nonadienoic acid + 7.296333	4342.30	4437.42
5,8,11-Eicosatriynoic acid	6789.80	14750.88
5,8-tetradecadienal	12358.14	13433.40
5,8-tetradecadienal + 9.694812	13626.07	14434.60
5alpha-androstane	7578.00	8338.29
5a-Tetrahydrocorticosterone	2928.67	5331.00
5a-Tetrahydrocorticosterone + 13.111474	4709.67	5224.18
5-HYDROXYIMINOISOCARYOPHYLLENE	3781.00	3850.78
5-HYDROXYIMINOISOCARYOPHYLLENE + 8.264022	3783.00	3468.00
5-(hydroxymethyl)- 2-Furancarboxylic acid	87889.64	107433.73
5-(hydroxymethyl)- 2-Furancarboxylic acid + 1.1591184	49499.83	42091.00
5-Methylcytidine	37058.29	29607.00
5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB]	4722.60	5073.00
5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB] + 5.587464	5078.75	3932.00
5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB] + 5.8220916	4215.50	4580.57
5-octadecylenic acid	5015.71	4659.71
5-octadecylenic acid + 12.881313	22631.70	17808.75
5-Phenylvaleric acid	4796.18	5963.60
6,8-dihydroxy-octanoic acid	11556.75	11765.00
6,8-dihydroxy-octanoic acid + 3.9804275	5600.00	4412.58
6,8-dihydroxy-octanoic acid + 5.516731	29461.86	40384.62
6,9,12-hexadecatrienoic acid	12055.44	13465.67
6,9-hexadecadienoic acid	7108.71	8138.67
6,9-hexadecadienoic acid + 10.942854	9834.14	7702.64
6,9-hexadecadienoic acid + 11.041221	7952.22	8754.73
6,9-hexadecadienoic acid + 11.073396	5593.00	7083.64
6,9-hexadecadienoic acid + 11.538918	5208.64	5304.86
6alpha-Hydroxycastasterone	36597.67	50052.17
6^-Exomethylenesimvastatin	4117.47	4043.80
6-Formylindolo [3,2-B] carbazole	58437.43	93377.00
6-hydroxy-2-hexynoic acid	3492.25	3526.00
(6RS)-22-oxo-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur d...	33561.29	34332.00
6Z,9Z-hexadecadienoic acid	5083.20	4422.33
7,12-Dioxo-5beta-cholan-24-oic Acid	6143.25	6175.60
7,8-Diaminononanoate	3908.00	3399.50
7,8-Didehydroastaxanthin	37834.69	34148.23
7,8-Didehydroastaxanthin + 12.286761	43467.67	45840.43
7-DEACETOXY-7-OXOKHIVORIN	5394.57	5434.20
7-palmitoleic acid	6902.21	8003.46
8-Amino-7-oxononanoate	7630.93	5738.08
8-Amino-7-oxononanoate + 1.2444735	9083.62	9373.60
8-Amino-7-oxononanoate + 4.258852	8998.67	9650.67
8-Amino-7-oxononanoate + 4.78005	11925.86	11806.18
8-Amino Caprylic acid	330882.88	283867.09
8-Amino Caprylic acid + 1.268815	391084.43	406091.75
8-Amino Caprylic acid + 4.473417	4730.60	4483.27
8-hydroxy-9,11-octadecadiynoic acid	5982.00	4970.60
8-hydroxy-9,11-octadecadiynoic acid + 11.402064	5227.33	5428.62
8R-hydroxy-9Z-octadecenoic acid	11603.69	13130.50
8R-hydroxy-9Z-octadecenoic acid + 12.01225	28487.53	27996.20
8R-hydroxy-9Z-octadecenoic acid + 12.142764	18246.00	21735.93
8R-hydroxy-9Z-octadecenoic acid + 12.25186	14740.13	11533.07
8R-hydroxy-9Z-octadecenoic acid + 12.371478	17802.38	21509.13
8R-hydroxy-9Z-octadecenoic acid + 12.537455	16598.60	15562.38
8R-hydroxy-9Z-octadecenoic acid + 12.542628	3842.25	6492.78
8R-hydroxy-9Z-octadecenoic acid + 12.7353115	14254.40	38763.86
8R-hydroxy-9Z-octadecenoic acid + 13.894713	35530.00	21575.50
8R-hydroxy-9Z-octadecenoic acid + 14.122501	41077.67	34441.67
8S-hydroxy-2-Decene-4,6-diynoic acid	4874.92	4905.15
9,12,14-octadecatrienoic acid	13882.50	7447.00
9,12,14-octadecatrienoic acid + 14.156139	31825.07	31953.60
9,12-hexadecadienoic acid	4697.88	6943.54
9,13-dihydroxy-11-octadecenoic acid	125182.20	135710.87
9-amino-nonanoic acid	73100.50	40897.33
9-deoxy-9-methylene-16,16-dimethyl -PGE2	4716.00	5794.20
9-heptadecylenic acid	11578.89	5724.43
9-lauroleic acid	4494.10	4898.27
9-lauroleic acid + 10.691579	6934.67	6744.33
9-lauroleic acid + 12.46144	20331.67	22288.93
9-lauroleic acid + 9.960025	7620.64	7540.73
9-oxo-2E-decenoic acid	6446.21	6297.90
9-oxo-2E-decenoic acid + 7.3461013	6192.79	6130.73
9(S)-HODE-d4	3898.75	4037.89
ABSCISIC ACID (cis,trans)	10851.25	7513.50
ABSCISIC ACID (cis,trans) + 10.506619	13917.88	11018.75
ACECLIDINE	17976.71	15738.79
Acetamide	2586.00	4287.29
Acetamide + 1.0857111	5697.70	4995.70
Acetamide + 2.7069936	7349.33	4734.38
Acetoacetic acid	37566.71	30910.00
Acetoin	32750.00	25689.43
Acetoin + 3.1301212	35187.10	42532.77
Acetoin + 3.2725856	35914.00	33824.00
Acetoin + 3.4100943	49884.29	60896.00
Acetoin + 3.7110846	46686.85	43790.00
Acetoin + 3.8588517	115178.80	116145.27
Acetoin + 5.92604	23234.33	24765.00
Acetyl-farnesyl-cysteine	7754.36	13193.33
Adipamide	6596.50	6173.00
Adonixanthin/ 4-Ketozeaxanthin	4545.00	4506.91
AGELASINE	11767.50	12121.00
Ala Gly His	5681.67	5554.88
Aldosterone	8383.14	9596.27
Allocortol	8958.33	7014.67
Allocortol + 10.09885	6723.67	5571.00
Allocortol + 10.335503	4475.50	4552.00
Allocortol + 9.85386	4871.00	3608.67
Allocortolone	12367.62	15635.36
Alloxanthin/ Tetradehydrozeaxanthin / (Cynthiaxanthin)/ (Pec...	12842.09	9450.64
Allylestrenol	4420.50	4147.20
alpha-Hydroxymetoprolol	9437.36	12501.62
alpha-Hydroxymetoprolol + 5.4719324	3987.40	5269.60
alpha-Hydroxymetoprolol + 5.5842547	5282.00	5026.20
alpha-Phenylcyclohexylglycolic acid	7085.88	8075.38
Alprostadil(15-keto-13,14-dihydro-PGE)	3109.30	3387.60
Anandamide 0-phosphate	15006.50	14731.77
Anandamide (18:3, n-6)	33671.86	36597.11
androst-16-en-3alpha-ol	14901.64	17774.07
ANISOMYCIN	9578.14	9352.23
Arachidonoylmorpholine	6293.83	60890.00
Arachidonoylmorpholine + 12.806118	9225.33	23300.43
Arachidonyl lysolecithin	324539.93	523764.08
Arg Arg Gln	181315.31	212010.33
Arg Gly Gly	3810.17	3726.43
Arginine	143723.79	134362.62
Arg Met His	4240.50	4054.60
Arg Phe Arg	71499.54	171524.54
Arg Phe Val	12776.00	12687.14
Arg Pro Val	4582.17	4676.00
Asn His Ser	5472.12	6185.45
Asn Ile Asn	3717.80	4073.50
Asn Pro Pro	5483.46	5804.77
Asp Glu	10702.67	7013.50
Asp Ile Glu	6334.25	6150.00
Asymmetric dimethylarginine	14419.07	13405.00
Atenolol	43113.40	42854.60
Atenolol + 10.9422865	24308.31	29710.31
avobenzone	15282.13	15896.47
Benzene	5554.43	5563.91
Benzenemethanol, 2-(2-aminopropoxy)-3-methyl-	4383.14	4600.71
Benzenepropanoic acid, 4-[2-hydroxy-3-[(1-methylethyl)amino]...	22238.60	33458.60
Benztropine	3421.88	3666.50
BENZYLBUTYLPHTHALATE	49358.80	45085.60
beta-Alanine	16744.93	20563.62
beta-Alanine + 0.9838784	8709.40	8299.67
beta-Alanine + 1.1774807	6313.67	5196.67
beta-vinyl acrylic acid	6083.92	8678.42
beta-vinyl acrylic acid + 3.054233	6461.43	7249.23
bicyclo-PGE2	12770.62	10620.50
Bilirubin	116740.50	526094.50
Biliverdin IX	24903.00	15971.50
Biliverdin IX + 9.205698	75876.00	54019.45
Bis (2-hydroxypropyl) amine	51736.38	74357.08
Bis (2-hydroxypropyl) amine + 1.6200651	37335.00	22060.50
Bis (2-hydroxypropyl) amine + 2.759289	56390.73	56167.27
Buprenorphine	16675.00	21706.50
Buprenorphine + 10.003486	197493.60	384180.33
Buprenorphine + 10.035896	219826.88	9553.50
Cadaverine	6556.44	7539.64
Cadaverine + 3.7957973	11908.70	12344.09
Cadaverine + 3.8525066	7479.71	7897.00
Caffeine	991675.46	980767.00
Caffeoylputrescine	2631.00	2870.60
Carbaryl	11885.69	12348.27
CARYOPHYLLENE [t(-)]	9354.93	9988.00
CARYOPHYLLENE [t(-)] + 9.6942625	10537.93	11015.13
CARYOPHYLLENE [t(-)] + 9.95652	3480.89	3431.58
CDP-DG(12:0/12:0)	3105.73	2701.38
Cerebroside C	1961.22	2053.50
Cerebroside C + 12.490043	3860.00	5115.10
CEVADINE	6149.55	5363.62
Chlortetracycline	4799.56	5610.50
Cholylglycine	12495.00	17604.00
cis-11-Hexadecenal	7225.64	7562.10
cis-11-Hexadecenal + 13.628559	62790.00	67295.71
Citramalic acid	11801.33	9879.08
clavirin I	4144.50	4312.86
Coniine	15055.71	20400.30
Corticosterone	12237.60	15598.00
Creatine	137690.07	100758.92
Creatinine	8051961.43	8177765.38
Creatinine + 0.99268854	829946.00	544762.10
crotamiton	3427.92	4403.22
Cucurbitacin H	17936.17	13435.18
cyclandelate	9597.21	8957.40
cyclandelate + 11.335367	14880.67	15202.47
cyclohexylammonium	49394.86	58222.31
cyclohexylammonium + 2.72692	9235.57	9667.83
cyclohexylammonium + 4.091004	74929.86	80713.50
Cys Ala Gly	7877.60	7309.00
Cys Cys	8739.33	7007.67
Cys Cys Lys	3905.67	4031.00
Cys Pro Ile	45356.93	40425.80
Cystamine	3362.43	13715.83
Cys Trp Ile	3554.00	3456.80
D1-2-Hydroxymethylethisterone	3869.17	4692.50
Dacarbazine	11589.00	9165.25
Dacarbazine + 3.8842092	5792.20	5905.91
DACP analog of retinoic acid	8530.20	9970.80
D-Biotin	6789.82	7163.12
Delphinidin	10443.00	10629.00
DEOXYSAPPANONE B 7,3^-DIMETHYL ETHER	6620.64	7065.50
DEOXYSAPPANONE B 7,3^-DIMETHYL ETHER + 10.087647	4803.67	4136.71
Descarboethoxyloratadine	14774.36	14506.50
deschlorobenzoyl Indomethacin	6907.71	6810.67
deschlorobenzoyl Indomethacin + 5.665813	8719.67	6202.67
Desethylchloroquine	17804.18	17815.00
desethyletomidate	29652.33	12761.62
Desmethyldeschlorobenzoyl Indomethacin	14596.71	14972.09
Desmethyldoxepine	10488.50	8487.50
Desmethyldoxepine + 8.210644	10974.44	14287.77
Desmethyldoxepine + 8.2806225	11939.44	14861.09
D-Glucose	751930.57	309297.38
Diacetyl	15270.36	21833.31
Diacetyl + 1.005292	7424.14	7676.85
Diacetyl + 2.2872417	16084.30	51396.92
Diacetyl + 5.516008	62681.43	98699.46
DIALLYL SULFIDE	4561.60	4202.62
DIBENZOTHIOPHENE	17648.21	17200.83
Digitoxigenin monodigitoxoside	4531.07	4660.93
DIHYDRO-7-DESACETYLDEOXYGEDUNIN	6899.54	6327.50
dihydro-alpha-ergocryptine	6111.17	6357.36
Dihydroceramide C2	36942.60	36603.60
Dihydroceramide C2 + 12.6631565	18308.33	21430.07
dihydrodigoxin	3497.60	5377.83
Dihydromyricetin	6875.64	5814.00
Dihydropteridine	12629.80	9135.67
Dihydrosphingosine	25631.33	29318.75
Dihydrostreptomycin	6140.00	7508.50
Dihydroxyacetone (glycerone)	11500.92	17901.92
dimethyl sulfoxide	8836.60	10713.45
Disulfiram	53865.60	59975.93
DL-3,4-Dihydroxyphenylglycol	3720.60	3380.00
DL-erythronic acid	17892.22	14523.00
D-Leucic acid	4762.91	8822.83
D-Leucic acid + 3.2521865	16855.77	25220.29
D-Leucic acid + 3.3704352	32544.85	31520.93
D-Leucic acid + 3.4663346	29540.00	19010.14
D-Leucic acid + 3.6933272	20530.87	22010.71
D-Leucic acid + 3.9525054	9103.93	6473.93
D-Leucic acid + 4.173406	4227.30	3530.10
Docosanedioic acid	223795.50	227453.27
dodecanamide	30688.67	33361.73
Dodecanedioic acid	6787.86	7179.47
Doxapram	26373.00	44951.50
D-Proline	119881.86	6220.58
D-Ribonolactone	37930.40	27790.50
(E)-2-Methylglutaconic acid	114859.50	181321.31
(E)-2-Methylglutaconic acid + 1.4940475	12556.10	10565.62
Ecgonine	91688.93	74287.25
Embelin	11686.80	11336.20
epsilon-Caprolactam	660414.87	1087907.64
epsilon-Caprolactam + 1.7590352	20146.33	16655.40
Esmolol	16753.20	19325.25
Estradiol	6032.71	6085.47
ESTRADIOL CYPIONATE	7144.50	5671.00
ESTRADIOL CYPIONATE + 14.685556	35417.25	28350.57
Estrone sulfate	6063.00	3457.00
Ethosuximide	27958.77	33272.08
Ethosuximide + 1.4545542	24618.60	7522.29
Ethosuximide + 3.0561461	6925.17	5782.00
Ethyldimethylaminopropyl Carbodiimide	7159.00	6418.00
Ethyl Oxalacetate	7534.29	6364.85
Fexofenadine	9454.62	11749.80
Fexofenadine + 10.63036	63670.09	99999.40
Gabapentin	16571.33	9030.00
GABOXADOL	7504.38	6676.08
GABOXADOL + 1.0455781	5072.90	5174.00
Galabiosylceramide (d18:1/12:0)	425152.80	43008.14
Galabiosylceramide (d18:1/12:0) + 13.636459	104386.50	295844.50
Galabiosylceramide (d18:1/24:1(15Z))	14462.44	11234.12
Galabiosylceramide (d18:1/24:1(15Z)) + 12.616024	9038.00	16298.33
Gemeprost	6871.20	8826.00

10-hydroxy-2E,8E-Decadiene-4,6-diynoic acid

16613.56

16699.90

10-hydroxy-8E-Decene-2,4,6-triynoic acid

44391.93

45182.80

10-hydroxy-hexadecan-1,16-dioic acid

4412.33

4725.00

11-amino-undecanoic acid

16343.75

20595.60

11-amino-undecanoic acid + 2.2291453

17698.40

14480.17

11-deoxy-PGE2

3921.50

4393.86

12,13-dihydroxy-11-methoxy-9-octadecenoic acid

11108.75

13665.55

12-amino-dodecanoic acid

43595.93

41538.08

12beta-Hydroxy-3-oxo-5beta-cholan-24-oic Acid

32969.20

304824.57

12beta-Hydroxy-3-oxo-5beta-cholan-24-oic Acid + 11.763144

301793.00

97515.14

12beta-Hydroxy-3-oxo-5beta-cholan-24-oic Acid + 11.771585

88952.33

2260976.75

12-oxo-10Z-dodecenoic acid

5468.40

7259.80

12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid

3469.57

3207.10

12-oxo-9-octadecynoic acid

3546.50

3595.75

12S-hydroxy-16-heptadecynoic acid

7070.86

6844.00

12Z,15Z-octadecadienoic acid

19752.67

32699.50

13E,17-octadecadienoic acid

7340.00

7491.80

13E,17-octadecadienoic acid + 12.058383

17704.62

12295.54

13E,17-octadecadienoic acid + 12.097107

11785.30

14290.38

13E,17-octadecadienoic acid + 12.271337

6484.79

5009.77

13E,17-octadecadienoic acid + 12.398164

6554.07

5806.00

13E,17-octadecadienoic acid + 12.724177

8150.00

11906.91

13E,17-octadecadienoic acid + 13.15102

16435.50

20220.00

13E,17-octadecadienoic acid + 13.92513

31976.00

21494.12

13E,17-octadecadienoic acid + 14.149445

45323.67

35126.75

1,3-Propanediamine

4074.08

4400.00

(+/-)14,15-EpETrE

8272.83

9345.22

(+/-)14,15-EpETrE + 12.448101

9181.67

11931.00

14-Hydroxy-6-O-methylerythromycin A

4685.45

4042.00

14-Hydroxy-6-O-methylerythromycin A + 0.8525497

2660.67

2537.62

14-methyl-8E-hexadecenoic acid

7715.00

3213.60

15-hydroxy-pentadecanoic acid

12458.33

9892.20

1-(5-Ketohexyl)-3-methylxanthine

5991.21

7056.31

15-methyl-15S-PGD2

15628.67

17576.18

15-methyl-15S-PGD2 + 10.247615

7446.62

8406.70

15-methyl-15S-PGD2 + 10.27949

19177.50

19548.00

15-methyl-15S-PGD2 + 10.482876

10136.38

8575.70

15-methyl-15S-PGD2 + 10.602501

7049.57

8508.55

15(R)-HEDE

6772.80

8125.50

1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(7Z,10Z,13Z,16Z-doc...

36353.25

34275.33

16a-Hydroxydydrogesterone glucoronide

10046.21

10783.82

16-hydroperoxy-9Z,12,14E-octadecatrienoic acid

9687.31

9772.12

(17Z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-h...

22492.14

25442.33

18-oxo-nonadecanoic acid

13386.00

13578.29

18-oxo-nonadecanoic acid + 13.62461

18842.73

35742.89

19-Oxotestosterone

15664.00

17563.40

1-(9Z,12Z,15Z-octadecatrienoyl)-2-docosanoyl-sn-glycerol

1655.00

2032.75

1-(9Z,12Z-octadecadienoyl)-rac-glycerol

8329.80

12895.80

1-(9Z,12Z-octadecadienoyl)-rac-glycerol + 11.463017

5978.75

4957.20

1-(9Z-hexadecenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycerol

29883.67

35660.83

1-(9Z-hexadecenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycerol ...

38060.50

27004.20

1-(9Z-hexadecenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycerol ...

36987.50

20006.33

1a,1b-dihomo-15-deoxy-delta-12,14-PGD2

8186.90

11525.73

1a,1b-dihomo-15-deoxy-delta-12,14-PGD2 + 14.310595

9231.33

16962.00

1alpha,25-dihydroxy-11beta-methoxyvitamin D3 / 1alpha,25-dih...

12089.71

12367.67

1alpha,25-dihydroxy-24-oxovitamin D_3 / 1alpha,25-dihydroxy-...

6684.33

8058.00

1alpha,25-dihydroxy-24-oxovitamin D_3 / 1alpha,25-dihydroxy-...

20691.75

16912.22

1alpha,25-dihydroxy-26,27-dimethyl-24a-homo-22-oxavitamin D3...

36116.33

42328.50

1alpha,25-dihydroxy-26,27-dimethyl-24a-homo-22-oxavitamin D3...

41477.43

33433.67

1alpha,25-dihydroxy-26,27-dimethyl-24a-homovitamin D3 / 1alp...

42472.00

24739.75

1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)vitamin D3 / 1alp...

16717.92

13646.69

1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)vitamin D3 / 1alp...

5782.50

7390.86

1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)vitamin D3 / 1alp...

12792.22

14282.83

1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)vitamin D3 / 1alp...

98597.80

100621.53

1alpha-hydroxy-21-nor-20-oxavitamin D3 / 1alpha-hydroxy-21-n...

4362.17

4088.25

1-Aminocyclohexanecarboxylic acid

11141.64

11728.23

1-Aminocyclopropane-1-carboxylic acid

22644.42

23121.38

1-Aminocyclopropane-1-carboxylic acid + 1.0320593

8976.25

6296.00

1beta,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3 / 1bet...

19537.25

18256.75

1beta,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3 / 1bet...

78741.67

44243.00

1-Cyclohexene-1-acrylic acid, 2,6,6-trimethyl-3-oxo-

4601.25

5220.50

1-eicosanoyl-rac-glycerol

60282.20

147108.67

1-heneicosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn...

296594.12

187624.67

1-heptadecanoyl-rac-glycerol

130964.67

42663.00

1-hexadecanoyl-sn-glycerol

69745.13

90315.93

1-hexadecanoyl-sn-glycerol + 13.626357

963607.89

1294197.90

1-Hexadecylamine

223623.73

228296.93

1-Hexadecylamine + 10.400761

5204.33

6288.57

1-Hexadecylamine + 10.868318

6593.00

6727.25

1-Hydroxytetrahydrocannabinol

11196.36

8183.71

1-Methyladenosine

12719.50

14161.20

1-Methyladenosine + 1.763941

14021.38

8152.00

1-Methylguanine

13107.80

8784.00

1-Methylinosine

9969.56

10091.17

1-octadecanoyl-rac-glycerol

83255.64

130834.18

1-octadecanoyl-rac-glycerol + 14.683342

1016919.67

1633152.42

1-Pyrrolidinepropanol, a-(4-hydroxycyclohexyl)-a-phenyl-, ci...

4948.25

5495.33

(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid

8172.00

9399.00

(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid

11042.60

11614.21

20alpha-Dihydroprednisolone

126889.07

138756.67

20-oxo-heneicosanoic acid

28256.50

29501.00

20-oxo-heneicosanoic acid + 14.685812

29037.43

44939.75

(22S)-1alpha,25-dihydroxy-22-ethoxy-26,27-dimethyl-23,24-tet...

7026.50

8140.75

2,3,4-Trihydroxybenzylhydrazide

6779.88

5595.00

2,3-Butanediol

5743.50

7084.00

(23R)-1alpha,23,25-trihydroxy-24-oxovitamin D3 / (23R)-1alph...

8576.80

5234.60

(23R,25R)-1alpha,25-dihydroxyvitamin D3 26,23-lactone / (23R...

26675.50

26623.50

2,4-Diamino-6,7-dimethoxyquinazoline

7942.50

14921.25

2,4-octadienal

5585.31

5278.83

(24S)-1alpha,24-dihydroxy-22-oxavitamin D3 / (24S)-1alpha,24...

52327.29

29641.50

25-hydroxy-26,27-dimethylvitamin D3 / 25-hydroxy-26,27-dimet...

71092.78

49835.71

2,6-Xylidine

5386.50

4367.25

2alpha-methyl-3-epi-1alpha,25-dihydroxyvitamin D_3 / 2alpha-...

50703.83

42767.00

2-Amino-2-methyl-1-propanol

35068.77

38943.46

2-Amino-2-methyl-1-propanol + 1.0689027

14474.38

10900.67

2-Amino-2-methyl-1-propanol + 3.3348465

16983.83

19404.33

2-Amino-3-methyl-1-butanol

3440130.71

3382108.00

2-Amino-3-methyl-1-butanol + 10.058224

149312.50

171789.58

2-Amino-3-methyl-1-butanol + 1.0159793

16483.00

77403.50

2-Amino-3-methyl-1-butanol + 10.313345

101461.31

175076.46

2-Amino-3-methyl-1-butanol + 10.319972

74280.89

183218.44

2-Amino-3-methyl-1-butanol + 10.468969

158279.57

299718.46

2-Amino-3-methyl-1-butanol + 10.586369

138751.64

167301.85

2-Amino-3-methyl-1-butanol + 10.693879

372023.07

430734.36

2-Amino-3-methyl-1-butanol + 10.736109

634265.00

249861.56

2-Amino-3-methyl-1-butanol + 10.86486

110457.38

197771.22

2-Amino-3-methyl-1-butanol + 11.016444

120952.50

237306.46

2-Amino-3-methyl-1-butanol + 11.051004

133189.75

207242.85

2-Amino-3-methyl-1-butanol + 11.264595

445412.50

499440.71

2-Amino-3-methyl-1-butanol + 11.280685

199055.46

241505.23

2-Amino-3-methyl-1-butanol + 11.496505

264123.38

325546.91

2-Amino-3-methyl-1-butanol + 11.9133625

76538.62

143875.00

2-Amino-3-methyl-1-butanol + 12.4143095

142825.11

297999.55

2-Amino-3-methyl-1-butanol + 12.450909

250595.89

388908.25

2-Amino-3-methyl-1-butanol + 8.0993805

29479.30

30011.17

2-Amino-3-methyl-1-butanol + 8.170508

48876.10

44089.58

2-Amino-3-methyl-1-butanol + 9.991623

95057.64

136221.46

2-amino-8-oxo-9,10-epoxy-decanoic acid

3428.62

3740.50

2-Aminomuconate 6-semialdehyde

7663.80

2602.33

2-Aminopropanol

1749775.86

1002085.69

2-Aminopropanol + 0.9913629

9735.25

6272.60

2-amino-tetradecanoic acid

4470.85

4954.00

2-amino-tetradecanoic acid + 10.134841

34075.07

34845.40

2-amino-tetradecanoic acid + 12.543868

3155.00

3184.86

2-amino-tetradecanoic acid + 9.669059

4503.50

4549.47

(2-Chlorophenyl)diphenylmethane

14492.21

14440.67

2-decylenic acid

6109.23

5570.36

2-decylenic acid + 13.459225

49698.87

54463.27

2-Deoxyglucose

65038.07

22276.75

2E,5Z,8Z,11Z,14Z-eicosapentaenoic acid

156624.00

154511.55

2-glyceryl-PGE2

9380.67

5618.83

2-glyceryl-PGE2 + 12.472144

17715.33

12503.00

2H-1-Benzopyran-6-acetic acid, 7-hydroxy-8-methoxy-2-oxo-

7956.91

8040.33

2-Hepten-4-yn-1-amine, N,6,6-trimethyl-, (E)- Metabolite

5362.17

4898.67

2-hexyl-2-decenoic acid

4059.62

6770.44

2H-Indol-2-one, 1,3-dihydro-7-hydroxy-4-[2-(propylamino)ethy...

2330.29

2347.83

2-Hydroxyadipic acid

93133.86

172013.54

2-Hydroxyadipic acid + 3.352259

5534.50

4796.25

2-Hydroxy-C18-cerebroside

15819.00

15401.00

2-hydroxypyridine

14873.67

17224.67

2-ISOPROPYL-3-METHOXYCINNAMIC ACID

6831.14

6800.27

2-Methyl-3-ketovaleric acid

8344.90

4702.20

2-Methylbutyrylglycine

12921.08

11398.50

2-Octenedioic acid

5467.90

5966.75

2-Octenedioic acid + 5.5574355

5269.80

4750.33

2-octynoic acid

4245.20

4147.33

2-Propylglutaric acid

5502.55

11934.50

2-Propylisonicotinic acid

3856.20

3028.67

2-propyl-tridecanoic acid

9280.33

8486.50

2-Pyrrolidinone

18480.57

23288.83

2-Pyrrolidinone + 1.6357447

29098.00

16248.00

2-Pyrrolidinone + 2.522629

18680.83

16117.89

2-Pyrrolidinone + 2.8083608

27911.79

21768.85

2R-aminoheptanoic acid

214130.43

222340.00

2R-aminohexadecanoic acid

4010.15

5001.36

2R-aminohexadecanoic acid + 13.288761

37012.17

36350.70

2R-aminohexadecanoic acid + 13.590611

5912.60

3709.18

2-tetracosanamidoethanesulfonic acid

6997.17

6495.50

2-Thiopheneacetic acid, 5-(hydroxyphenylmethyl)-alpha-methyl...

2939.00

2243.83

3-(2,5-dimethoxyphenyl)propanoic acid

2753.43

3738.67

3-(2,5-dimethoxyphenyl)propanoic acid + 6.3427806

39095.86

36955.69

3,4,5-Trimethoxycinnamic acid

23563.36

15646.83

3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione

6192.12

9631.00

3,4-Methylenedioxymethamphetamine (MDMA)

4118.78

3744.50

3,5-hexadienoic acid

5273.14

9175.12

3,5-hexadienoic acid + 8.570685

17543.44

20000.00

3,5-hexadienoic acid + 8.683599

17510.58

15768.40

3,6,8-dodecatrien-1-ol

3531.25

3353.10

3,6-octadecadiynoic acid

12664.33

14451.44

3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic A...

35983.20

36428.20

3alpha,6alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oi...

270269.80

164681.75

3-Amino-2-piperidone

12113.36

11084.46

3-Aminopropanal

13815.79

11462.46

3-Aminoquinoline

5026.33

4309.71

3-(a-Naphthoxy)lactic acid glucuronide

11955.93

17868.54

3a-OH Desogestrel

26084.67

16548.00

3-butyrl propionic acid

10004.21

9704.42

3E,13Z-octadecadien-1-ol

26922.18

57228.33

3E,5E-tridecadienoic acid

161554.88

169447.27

3E,5E-tridecadienoic acid + 10.800648

4222.14

4309.07

3E,5E-tridecadienoic acid + 13.773804

20284.60

21819.00

3E-undecenoic acid

4701.75

4029.75

3-Hexenedioic acid

23756.00

27605.38

3-Hydroxy-4-methoxyphenylacetic acid

9219.47

9378.40

3-Hydroxycapric acid

8563.45

12824.20

3^-Hydroxytrimethoprim

6635.85

6813.82

3-Indoleacetic Acid

36713.36

46368.38

3-Indolepropionic acid

27446.50

18939.62

3-keto palmitic acid

14720.60

14767.80

3-keto palmitic acid + 10.811782

7949.10

9325.00

3-keto palmitic acid + 10.880233

8338.92

6434.27

3-keto palmitic acid + 11.058536

6009.00

6909.27

3-keto palmitic acid + 11.088067

7416.22

10772.08

3-keto palmitic acid + 11.44697

5299.50

6600.43

3-keto palmitic acid + 11.591741

18826.44

16193.77

3-Methylamino-1,2-propandiol

11914.14

11159.42

3-Methylamino-1,2-propandiol + 9.939783

17217.14

17737.40

3-methyl-hexanoic acid

4493.60

4614.60

3-Methylsuberic acid

6527.92

13345.85

3-methyl-tetradecanedioic acid

50907.60

48966.67

3-Methylxanthine

7831.25

15106.00

3-Methylxanthine + 2.9964917

4407.58

4675.12

3-O-Methyldobutamine

4669.10

4178.11

3-O-Methyldobutamine + 9.541246

13425.47

12442.40

3-O-Methyldobutamine + 9.645908

6666.00

9149.60

3-O-Methyldobutamine + 9.693114

7481.21

6835.73

3-oxo-4-pentenoic acid

10860.62

8052.11

3-Oxochola-1,4,6-trien-24-oic Acid

27270.50

21681.00

3-PINANONE OXIME

26555.43

22310.69

3R-hydroxy-5Z-dodecenoic acid

6141.91

7138.69

4,7,10,13-hexadecatetraenoic acid

3560.50

3609.27

4-Amino-6,7-dimethoxy-2-(1-piperazinyl)quinazoline

3991.00

2589.20

4-Amino-6,7-dimethoxy-2-(1-piperazinyl)quinazoline + 3.36473...

16191.75

4169.00

4-Amino-6,7-dimethoxy-2-(1-piperazinyl)quinazoline + 3.89459...

3626.17

6520.00

4-Aminobutyraldehyde

10888.07

15637.21

4-Aminobutyraldehyde + 0.93856245

117545.50

125450.17

4-aminohippurate

4065.86

4603.50

4-Chloro-N1-methyl-N1-(4-carboxy-2-hydroxy-2-methylbutyl)-m-...

99764.27

98856.93

4-Hydroxybenzyl cyanide

26754.64

15236.08

4-Hydroxypyridine

42242.00

38474.43

4-Methylpentanal

9025.93

9772.67

4-Methylpentanal + 6.627116

4727.17

3894.14

4-Pyridoxic acid

8596.00

10776.00

4Z,7Z,10Z,13Z-eicosatetraenoic acid

68796.17

25094.00

5-(3,4-Dihydroxy-1,5-cyclohexadien-1-yl)-5-phenylhydantoin

17547.12

19282.20

5,6-Dihydrouridine

4410.60

4882.62

5,7-nonadienoic acid

16333.20

25918.25

5,7-nonadienoic acid + 7.296333

4342.30

4437.42

5,8,11-Eicosatriynoic acid

6789.80

14750.88

5,8-tetradecadienal

12358.14

13433.40

5,8-tetradecadienal + 9.694812

13626.07

14434.60

5alpha-androstane

7578.00

8338.29

5a-Tetrahydrocorticosterone

2928.67

5331.00

5a-Tetrahydrocorticosterone + 13.111474

4709.67

5224.18

5-HYDROXYIMINOISOCARYOPHYLLENE

3781.00

3850.78

5-HYDROXYIMINOISOCARYOPHYLLENE + 8.264022

3783.00

3468.00

5-(hydroxymethyl)- 2-Furancarboxylic acid

87889.64

107433.73

5-(hydroxymethyl)- 2-Furancarboxylic acid + 1.1591184

49499.83

42091.00

5-Methylcytidine

37058.29

29607.00

5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB]

4722.60

5073.00

5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB] + 5.587464

5078.75

3932.00

5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB] + 5.8220916

4215.50

4580.57

5-octadecylenic acid

5015.71

4659.71

5-octadecylenic acid + 12.881313

22631.70

17808.75

5-Phenylvaleric acid

4796.18

5963.60

6,8-dihydroxy-octanoic acid

11556.75

11765.00

6,8-dihydroxy-octanoic acid + 3.9804275

5600.00

4412.58

6,8-dihydroxy-octanoic acid + 5.516731

29461.86

40384.62

6,9,12-hexadecatrienoic acid

12055.44

13465.67

6,9-hexadecadienoic acid

7108.71

8138.67

6,9-hexadecadienoic acid + 10.942854

9834.14

7702.64

6,9-hexadecadienoic acid + 11.041221

7952.22

8754.73

6,9-hexadecadienoic acid + 11.073396

5593.00

7083.64

6,9-hexadecadienoic acid + 11.538918

5208.64

5304.86

6alpha-Hydroxycastasterone

36597.67

50052.17

6^-Exomethylenesimvastatin

4117.47

4043.80

6-Formylindolo [3,2-B] carbazole

58437.43

93377.00

6-hydroxy-2-hexynoic acid

3492.25

3526.00

(6RS)-22-oxo-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur d...

33561.29

34332.00

6Z,9Z-hexadecadienoic acid

5083.20

4422.33

7,12-Dioxo-5beta-cholan-24-oic Acid

6143.25

6175.60

7,8-Diaminononanoate

3908.00

3399.50

7,8-Didehydroastaxanthin

37834.69

34148.23

7,8-Didehydroastaxanthin + 12.286761

43467.67

45840.43

7-DEACETOXY-7-OXOKHIVORIN

5394.57

5434.20

7-palmitoleic acid

6902.21

8003.46

8-Amino-7-oxononanoate

7630.93

5738.08

8-Amino-7-oxononanoate + 1.2444735

9083.62

9373.60

8-Amino-7-oxononanoate + 4.258852

8998.67

9650.67

8-Amino-7-oxononanoate + 4.78005

11925.86

11806.18

8-Amino Caprylic acid

330882.88

283867.09

8-Amino Caprylic acid + 1.268815

391084.43

406091.75

8-Amino Caprylic acid + 4.473417

4730.60

4483.27

8-hydroxy-9,11-octadecadiynoic acid

5982.00

4970.60

8-hydroxy-9,11-octadecadiynoic acid + 11.402064

5227.33

5428.62

8R-hydroxy-9Z-octadecenoic acid

11603.69

13130.50

8R-hydroxy-9Z-octadecenoic acid + 12.01225

28487.53

27996.20

8R-hydroxy-9Z-octadecenoic acid + 12.142764

18246.00

21735.93

8R-hydroxy-9Z-octadecenoic acid + 12.25186

14740.13

11533.07

8R-hydroxy-9Z-octadecenoic acid + 12.371478

17802.38

21509.13

8R-hydroxy-9Z-octadecenoic acid + 12.537455

16598.60

15562.38

8R-hydroxy-9Z-octadecenoic acid + 12.542628

3842.25

6492.78

8R-hydroxy-9Z-octadecenoic acid + 12.7353115

14254.40

38763.86

8R-hydroxy-9Z-octadecenoic acid + 13.894713

35530.00

21575.50

8R-hydroxy-9Z-octadecenoic acid + 14.122501

41077.67

34441.67

8S-hydroxy-2-Decene-4,6-diynoic acid

4874.92

4905.15

9,12,14-octadecatrienoic acid

13882.50

7447.00

9,12,14-octadecatrienoic acid + 14.156139

31825.07

31953.60

9,12-hexadecadienoic acid

4697.88

6943.54

9,13-dihydroxy-11-octadecenoic acid

125182.20

135710.87

9-amino-nonanoic acid

73100.50

40897.33

9-deoxy-9-methylene-16,16-dimethyl -PGE2

4716.00

5794.20

9-heptadecylenic acid

11578.89

5724.43

9-lauroleic acid

4494.10

4898.27

9-lauroleic acid + 10.691579

6934.67

6744.33

9-lauroleic acid + 12.46144

20331.67

22288.93

9-lauroleic acid + 9.960025

7620.64

7540.73

9-oxo-2E-decenoic acid

6446.21

6297.90

9-oxo-2E-decenoic acid + 7.3461013

6192.79

6130.73

9(S)-HODE-d4

3898.75

4037.89

ABSCISIC ACID (cis,trans)

10851.25

7513.50

ABSCISIC ACID (cis,trans) + 10.506619

13917.88

11018.75

ACECLIDINE

17976.71

15738.79

Acetamide

2586.00

4287.29

Acetamide + 1.0857111

5697.70

4995.70

Acetamide + 2.7069936

7349.33

4734.38

Acetoacetic acid

37566.71

30910.00

Acetoin

32750.00

25689.43

Acetoin + 3.1301212

35187.10

42532.77

Acetoin + 3.2725856

35914.00

33824.00

Acetoin + 3.4100943

49884.29

60896.00

Acetoin + 3.7110846

46686.85

43790.00

Acetoin + 3.8588517

115178.80

116145.27

Acetoin + 5.92604

23234.33

24765.00

Acetyl-farnesyl-cysteine

7754.36

13193.33

Adipamide

6596.50

6173.00

Adonixanthin/ 4-Ketozeaxanthin

4545.00

4506.91

AGELASINE

11767.50

12121.00

Ala Gly His

5681.67

5554.88

Aldosterone

8383.14

9596.27

Allocortol

8958.33

7014.67

Allocortol + 10.09885

6723.67

5571.00

Allocortol + 10.335503

4475.50

4552.00

Allocortol + 9.85386

4871.00

3608.67

Allocortolone

12367.62

15635.36

Alloxanthin/ Tetradehydrozeaxanthin / (Cynthiaxanthin)/ (Pec...

12842.09

9450.64

Allylestrenol

4420.50

4147.20

alpha-Hydroxymetoprolol

9437.36

12501.62

alpha-Hydroxymetoprolol + 5.4719324

3987.40

5269.60

alpha-Hydroxymetoprolol + 5.5842547

5282.00

5026.20

alpha-Phenylcyclohexylglycolic acid

7085.88

8075.38

Alprostadil(15-keto-13,14-dihydro-PGE)

3109.30

3387.60

Anandamide 0-phosphate

15006.50

14731.77

Anandamide (18:3, n-6)

33671.86

36597.11

androst-16-en-3alpha-ol

14901.64

17774.07

ANISOMYCIN

9578.14

9352.23

Arachidonoylmorpholine

6293.83

60890.00

Arachidonoylmorpholine + 12.806118

9225.33

23300.43

Arachidonyl lysolecithin

324539.93

523764.08

Arg Arg Gln

181315.31

212010.33

Arg Gly Gly

3810.17

3726.43

Arginine

143723.79

134362.62

Arg Met His

4240.50

4054.60

Arg Phe Arg

71499.54

171524.54

Arg Phe Val

12776.00

12687.14

Arg Pro Val

4582.17

4676.00

Asn His Ser

5472.12

6185.45

Asn Ile Asn

3717.80

4073.50

Asn Pro Pro

5483.46

5804.77

Asp Glu

10702.67

7013.50

Asp Ile Glu

6334.25

6150.00

Asymmetric dimethylarginine

14419.07

13405.00

Atenolol

43113.40

42854.60

Atenolol + 10.9422865

24308.31

29710.31

avobenzone

15282.13

15896.47

Benzene

5554.43

5563.91

Benzenemethanol, 2-(2-aminopropoxy)-3-methyl-

4383.14

4600.71

Benzenepropanoic acid, 4-[2-hydroxy-3-[(1-methylethyl)amino]...

22238.60

33458.60

Benztropine

3421.88

3666.50

BENZYLBUTYLPHTHALATE

49358.80

45085.60

beta-Alanine

16744.93

20563.62

beta-Alanine + 0.9838784

8709.40

8299.67

beta-Alanine + 1.1774807

6313.67

5196.67

beta-vinyl acrylic acid

6083.92

8678.42

beta-vinyl acrylic acid + 3.054233

6461.43

7249.23

bicyclo-PGE2

12770.62

10620.50

Bilirubin

116740.50

526094.50

Biliverdin IX

24903.00

15971.50

Biliverdin IX + 9.205698

75876.00

54019.45

Bis (2-hydroxypropyl) amine

51736.38

74357.08

Bis (2-hydroxypropyl) amine + 1.6200651

37335.00

22060.50

Bis (2-hydroxypropyl) amine + 2.759289

56390.73

56167.27

Buprenorphine

16675.00

21706.50

Buprenorphine + 10.003486

197493.60

384180.33

Buprenorphine + 10.035896

219826.88

9553.50

Cadaverine

6556.44

7539.64

Cadaverine + 3.7957973

11908.70

12344.09

Cadaverine + 3.8525066

7479.71

7897.00

Caffeine

991675.46

980767.00

Caffeoylputrescine

2631.00

2870.60

Carbaryl

11885.69

12348.27

CARYOPHYLLENE [t(-)]

9354.93

9988.00

CARYOPHYLLENE [t(-)] + 9.6942625

10537.93

11015.13

CARYOPHYLLENE [t(-)] + 9.95652

3480.89

3431.58

CDP-DG(12:0/12:0)

3105.73

2701.38

Cerebroside C

1961.22

2053.50

Cerebroside C + 12.490043

3860.00

5115.10

CEVADINE

6149.55

5363.62

Chlortetracycline

4799.56

5610.50

Cholylglycine

12495.00

17604.00

cis-11-Hexadecenal

7225.64

7562.10

cis-11-Hexadecenal + 13.628559

62790.00

67295.71

Citramalic acid

11801.33

9879.08

clavirin I

4144.50

4312.86

Coniine

15055.71

20400.30

Corticosterone

12237.60

15598.00

Creatine

137690.07

100758.92

Creatinine

8051961.43

8177765.38

Creatinine + 0.99268854

829946.00

544762.10

crotamiton

3427.92

4403.22

Cucurbitacin H

17936.17

13435.18

cyclandelate

9597.21

8957.40

cyclandelate + 11.335367

14880.67

15202.47

cyclohexylammonium

49394.86

58222.31

cyclohexylammonium + 2.72692

9235.57

9667.83

cyclohexylammonium + 4.091004

74929.86

80713.50

Cys Ala Gly

7877.60

7309.00

Cys Cys

8739.33

7007.67

Cys Cys Lys

3905.67

4031.00

Cys Pro Ile

45356.93

40425.80

Cystamine

3362.43

13715.83

Cys Trp Ile

3554.00

3456.80

D1-2-Hydroxymethylethisterone

3869.17

4692.50

Dacarbazine

11589.00

9165.25

Dacarbazine + 3.8842092

5792.20

5905.91

DACP analog of retinoic acid

8530.20

9970.80

D-Biotin

6789.82

7163.12

Delphinidin

10443.00

10629.00

DEOXYSAPPANONE B 7,3^-DIMETHYL ETHER

6620.64

7065.50

DEOXYSAPPANONE B 7,3^-DIMETHYL ETHER + 10.087647

4803.67

4136.71

Descarboethoxyloratadine

14774.36

14506.50

deschlorobenzoyl Indomethacin

6907.71

6810.67

deschlorobenzoyl Indomethacin + 5.665813

8719.67

6202.67

Desethylchloroquine

17804.18

17815.00

desethyletomidate

29652.33

12761.62

Desmethyldeschlorobenzoyl Indomethacin

14596.71

14972.09

Desmethyldoxepine

10488.50

8487.50

Desmethyldoxepine + 8.210644

10974.44

14287.77

Desmethyldoxepine + 8.2806225

11939.44

14861.09

D-Glucose

751930.57

309297.38

Diacetyl

15270.36

21833.31

Diacetyl + 1.005292

7424.14

7676.85

Diacetyl + 2.2872417

16084.30

51396.92

Diacetyl + 5.516008

62681.43

98699.46

DIALLYL SULFIDE

4561.60

4202.62

DIBENZOTHIOPHENE

17648.21

17200.83

Digitoxigenin monodigitoxoside

4531.07

4660.93

DIHYDRO-7-DESACETYLDEOXYGEDUNIN

6899.54

6327.50

dihydro-alpha-ergocryptine

6111.17

6357.36

Dihydroceramide C2

36942.60

36603.60

Dihydroceramide C2 + 12.6631565

18308.33

21430.07

dihydrodigoxin

3497.60

5377.83

Dihydromyricetin

6875.64

5814.00

Dihydropteridine

12629.80

9135.67

Dihydrosphingosine

25631.33

29318.75

Dihydrostreptomycin

6140.00

7508.50

Dihydroxyacetone (glycerone)

11500.92

17901.92

dimethyl sulfoxide

8836.60

10713.45

Disulfiram

53865.60

59975.93

DL-3,4-Dihydroxyphenylglycol

3720.60

3380.00

DL-erythronic acid

17892.22

14523.00

D-Leucic acid

4762.91

8822.83

D-Leucic acid + 3.2521865

16855.77

25220.29

D-Leucic acid + 3.3704352

32544.85

31520.93

D-Leucic acid + 3.4663346

29540.00

19010.14

D-Leucic acid + 3.6933272

20530.87

22010.71

D-Leucic acid + 3.9525054

9103.93

6473.93

D-Leucic acid + 4.173406

4227.30

3530.10

Docosanedioic acid

223795.50

227453.27

dodecanamide

30688.67

33361.73

Dodecanedioic acid

6787.86

7179.47

Doxapram

26373.00

44951.50

D-Proline

119881.86

6220.58

D-Ribonolactone

37930.40

27790.50

(E)-2-Methylglutaconic acid

114859.50

181321.31

(E)-2-Methylglutaconic acid + 1.4940475

12556.10

10565.62

Ecgonine

91688.93

74287.25

Embelin

11686.80

11336.20

epsilon-Caprolactam

660414.87

1087907.64

epsilon-Caprolactam + 1.7590352

20146.33

16655.40

Esmolol

16753.20

19325.25

Estradiol

6032.71

6085.47

ESTRADIOL CYPIONATE

7144.50

5671.00

ESTRADIOL CYPIONATE + 14.685556

35417.25

28350.57

Estrone sulfate

6063.00

3457.00

Ethosuximide

27958.77

33272.08

Ethosuximide + 1.4545542

24618.60

7522.29

Ethosuximide + 3.0561461

6925.17

5782.00

Ethyldimethylaminopropyl Carbodiimide

7159.00

6418.00

Ethyl Oxalacetate

7534.29

6364.85

Fexofenadine

9454.62

11749.80

Fexofenadine + 10.63036

63670.09

99999.40

Gabapentin

16571.33

9030.00

GABOXADOL

7504.38

6676.08

GABOXADOL + 1.0455781

5072.90

5174.00

Galabiosylceramide (d18:1/12:0)

425152.80

43008.14

Galabiosylceramide (d18:1/12:0) + 13.636459

104386.50

295844.50

Galabiosylceramide (d18:1/24:1(15Z))

14462.44

11234.12

Galabiosylceramide (d18:1/24:1(15Z)) + 12.616024

9038.00

16298.33

Gemeprost

6871.20

8826.00

Gemeprost + 11.403224

20738.00

10111.71

Gemeprost + 11.52469

15216.12

31574.40

Gemeprost + 11.62228

16214.38

16293.25

Gemeprost + 11.668265

12265.12

13970.11

Gemeprost + 11.774193

27114.50

15414.82

Gemeprost + 11.884415

27443.80

45696.57

Gemeprost + 11.931488

11081.00

7830.80

Gemeprost + 12.244673

10103.40

14028.00

Gestrinone

4197.50

3714.27

Gibberellin A9

9451.67

10062.80

Glibornuride M5

6621.08

7131.91

Gln Pro Gln

8270.36

10349.07

Gln Pro Lys

4176.00

4271.80

Gln Ser His

6291.17

6387.89

Gln Ser Pro

3172.67

4083.00

Glucosamine

46099.40

35996.00

Glu Glu

7224.82

7747.00

Glu Pro Glu

3486.00

4084.22

Glutaral (Glutaraldehyde)

6138.43

5951.31

Glutaral (Glutaraldehyde) + 2.9589677

5735.38

6178.67

Glutaral (Glutaraldehyde) + 3.091626

13084.57

12719.83

Glutaral (Glutaraldehyde) + 3.1847427

4997.92

15524.67

Glu Thr

215678.29

196650.40

Glu Tyr Glu

3717.30

4296.43

Glycine

4706.91

6581.42

Glycoursodeoxycholic acid

26149.78

54825.91

Gly Leu

3629.78

3594.00

GPA(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

77478.75

144228.40

GPA(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) + 14.043131

1284769.60

648952.50

GPA(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) + 14.189259

425990.29

78396.00

GPA(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) + 14.267213

302390.67

409007.44

GPEtn(18:0/0:0)

171895.22

159807.18

GPEtn(18:1(9Z)/0:0)

22456.25

51038.22

GPEtn(18:1(9Z)/18:1(9Z))[U]

127616.36

100537.91

GPEtn(18:1(9Z)/18:1(9Z))[U] + 12.079339

33827.46

53411.45

GPEtnNMe(18:1(9Z)/18:1(9Z))[U]

19604.33

86504.00

GPEtnNMe(18:1(9Z)/18:1(9Z))[U] + 12.3171625

13568.80

29121.00

GPEtn(O-16:0/22:5(4Z,7Z,10Z,13Z,16Z))

3240.09

3198.00

GPGro(17:0/17:0)[U]

3847.80

2810.33

GPGro(17:0/20:4(5Z,8Z,11Z,14Z))

2366.60

3653.50

GPIns(16:0/18:1(9Z))

79421.00

90059.82

GPIns(16:0/18:1(9Z)) + 12.030009

18610.91

22610.08

GPIns(17:0/14:1(9Z))

2991.75

3451.83

GPnCho(16:0/18:1(9Z))

6845.33

6150.20

GPSer(18:1(9Z)/18:1(9Z))

3406.80

2912.83

GPSer(18:2(9Z,12Z)/18:2(9Z,12Z))[U]

1984.17

1977.67

Guanethidine

9210.75

15502.50

Guanidinosuccinic Acid

16842.69

25099.00

Guanidinosuccinic Acid + 2.11935

9648.88

11882.78

Guanine

8713.25

8788.33

Hexadecanedioic acid

50217.00

65490.60

hexane

4313.12

4948.29

hexane + 5.607934

4160.83

3124.14

Hippuric acid

49849.31

46984.67

His Arg Asn

10307.57

11598.91

His Gly Gly

2172.64

2366.62

His Thr Ala

14390.83

10067.70

Histidine

68425.54

57372.08

Homoarginine

12555.07

12646.38

Homoserine

39109.71

36453.64

Hydrocortisone caproate

5591.86

5654.40

Hydrocortisone succinate

9590.20

6726.00

Hydroxyhydroquinone

29816.07

47158.92

Hydroxyibuprofen

6814.33

6594.67

Hydroxynicorandil

14292.50

20651.38

Hypoxanthine

28959.83

46627.69

Idebenone

6018.57

5971.70

Idebenone Metabolite (Benzenehexanoic acid, 2,5-dihydroxy-3,...

42724.36

33873.29

Ile Ala

6381.00

11214.25

Indole-3-carboxylic acid

6639.71

7006.71

Indole-3-ethanol

2025.70

2543.62

Indole-3-ethanol + 10.48405

10443.86

11675.50

Indole-3-ethanol + 10.696221

11791.88

15707.60

Indole-3-ethanol + 10.977722

11460.60

13409.00

Indole-3-ethanol + 11.238193

16663.50

20380.88

Indole-3-ethanol + 11.506125

9354.00

6926.86

Indoleacrylic acid

929052.93

880036.92

Indoleacrylic acid + 4.0795326

70703.29

112983.00

Indoleacrylic acid + 5.6703653

8219.75

8945.30

Indoleacrylic acid + 5.851069

4437.00

6142.57

Inosine

8908.43

8204.50

Irbesartan

20282.33

161340.00

isoamyl nitrite

25792.88

351871.33

isoamyl nitrite + 0.9043529

2726700.29

2899054.85

isoamyl nitrite + 1.1509176

248442.56

301068.00

isoamyl nitrite + 3.010901

5398.67

5597.80

Isoleucine

212120.36

256994.73

Isoniazid

21064.23

21712.67

Isopentenyladenine

1249340.67

1767588.38

Isopentenyladenine + 1.2597357

915201.75

906449.90

ISOPIMPINELLIN

4905.80

7467.91

Isoquinoline

12637.54

14605.77

Isoquinoline + 6.695398

12195.21

9108.45

Isoquinoline N-oxide

40110.71

52104.77

Isorenieratene/ (Leprotene)

5579.55

6210.50

ISOSAFROLE

5329.15

5405.92

ISOSAFROLE + 11.283258

4577.50

4980.33

ISOSAFROLE + 11.338241

4780.57

5814.07

ISOSAFROLE + 7.7484255

9954.07

8564.46

ISOSAFROLE + 7.771576

7914.75

9200.57

ISOSAFROLE + 7.8931084

10546.36

11877.92

Ivermectin B1a

128640.20

98213.33

Ivermectin B1a + 11.393579

548491.36

549003.07

L-2-Aminoadipic acid

2731.14

2383.17

L-Alaninol

28383.33

7232.00

L-a-Lysophosphatidylserine

70017.07

66327.20

Leu Arg Tyr

2863.00

3423.00

Leu Asp Lys

2681.25

2965.89

Leucine

81675.20

435077.00

Leucine + 1.6354626

149081.25

144608.67

Leucine + 2.303836

426993.43

551611.31

Leucine + 3.3352199

17745.86

16872.85

Leu Gly Gly

4171.50

2259.44

Leu Ile Tyr

3520.00

3516.50

Leupeptin

7828.20

20093.00

Leupeptin + 13.121516

32951.40

32506.20

Leu Pro

51145.00

33350.71

Leu Pro + 2.7922463

10725.23

11291.00

Leu Pro + 2.848562

5327.00

7469.00

Leu Pro Ile

15410.50

8350.40

Leu Pro Pro

48738.08

59192.23

Levamisole

18741.33

59609.44

Levamisole + 6.5314565

14459.71

38713.44

LEVULINIC ACID, 3-BENZYLIDENYL-

5739.00

5213.33

LEVULINIC ACID, 3-BENZYLIDENYL- + 11.634378

13972.43

16845.87

LEVULINIC ACID, 3-BENZYLIDENYL- + 11.718693

60794.93

68197.60

L-gamma-Cyano-gamma-aminobutyric acid

40940.57

37293.38

L-gamma-Cyano-gamma-aminobutyric acid + 0.87667257

3521.50

3341.80

L-Glutamic acid dibutyl ester

14184.30

5081.89

L-Glutamic acid dibutyl ester + 5.117508

36940.87

37064.93

L-Glutamic acid dibutyl ester + 5.3325095

83557.21

82174.23

L-Glutamic acid n-butyl ester

634586.79

493064.62

L-Glutamic acid n-butyl ester + 4.359146

14079.00

12492.75

Limonene-1,2-epoxide

7650.21

8323.79

Limonene-1,2-epoxide + 5.359787

8582.50

11910.60

Limonene-1,2-epoxide + 9.695849

8856.87

9254.21

Linoleamide

6643.69

14220.92

Linolenoyl lysolecithin

33859.11

62407.33

Linolenoyl lysolecithin + 10.056284

160505.00

433678.25

Linolenoyl lysolecithin + 10.174725

122418.20

168260.46

Lithocholic acid glycine conjugate

8172.55

9290.17

Loroxanthin ester/ Loroxanthin dodecenoate

7880.79

6361.50

LTB4 ethanol amide

14160.00

17880.71

LUPANYL ACID

5133.33

6560.75

LUPININE

7578.08

12188.18

Lys Asn Pro

18746.33

12464.14

Lys His

5047.14

5060.40

Lys His + 4.3157253

3212.71

3206.83

Lysine

6345.46

5847.50

Lys Lys Lys

1127736.53

1228244.67

Lys Lys Met

25530.67

25774.67

Meperidinic acid

4154.57

3414.00

Meradimate

120270.67

120652.07

Meradimate + 9.524543

5033.14

4779.87

Meradimate + 9.760125

4375.64

4574.23

Met Cys His

47896.60

409771.38

Met Gln Ala

6553.00

12729.62

Methionine sulfoxide

5387.33

13460.00

Met His Lys

16094.40

12949.67

Met His Lys + 10.022826

46807.40

36965.12

Met His Lys + 10.062148

70071.75

57267.88

Met His Lys + 9.230489

24096.90

24314.46

Met His Lys + 9.574681

275222.14

171612.86

Met His Lys + 9.66671

1835555.75

2263781.33

Met His Lys + 9.742552

179581.43

463166.00

Met His Lys + 9.834422

63847.75

40373.43

METHOPRENE (S)

8171.38

9637.40

methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-oc...

17391.73

16298.33

Methylglyoxal

16539.92

12642.62

Methyl jasmonate

8037.92

6811.36

monodesmethyl chlorpheniramine

3546.83

3841.57

Morphinone

7045.00

10760.86

Muramic acid

5060.25

3845.29

MYCOPHENOLIC ACID

17040.85

12058.00

MYCOPHENOLIC ACID + 5.8852096

5984.08

5785.50

N1-Acetylspermidine

5656.50

4611.33

(-)N-(1R-methyl-propyl) arachidonoyl amine

8400.86

122481.67

N-(2-hydroxyethyl)icosanamide

9853.07

8381.93

N-(2-hydroxyethyl)oleamide

15103.27

14268.15

N-(2-hydroxyethyl)palmitamide

39677.57

42530.00

N-(2-hydroxyethyl)palmitamide + 14.244078

44201.50

76422.40

N-(2-hydroxyethyl)palmitamide + 14.481297

6009.70

5825.50

N-(2-hydroxyethyl)stearamide

43126.47

48159.40

N2,N2-Dimethylguanosine

6277.00

5798.75

N-Acetylarylamine

21146.50

25487.20

N-AcetylCilastatin

57454.36

52331.23

N-Acetylputrescine

4855.93

3514.00

N-Acetyltranexamic acid

8636.33

5518.33

Nadolol

13658.82

32250.50

Nadolol + 6.503659

42861.36

49226.54

Nadolol + 6.615945

17819.75

6904.86

Nadolol + 6.678749

5998.90

5709.91

Nadolol + 6.7931957

117946.93

145039.62

Nadolol + 6.893298

7425.44

8972.27

Nalorphine

6023.80

11216.50

Nalorphine + 10.114542

13475.75

29472.62

N-arachidonoyl D-serine

10843.50

9065.80

Nedocromil

5605.80

5309.89

Nefopam

7122.50

6247.00

Ne-Methyl-L-lysine

7937.30

11554.14

N-ethyl N-(2-hydroxy-ethyl) arachidonoyl amine

8656.67

8211.14

N-ethyl N-(2-hydroxy-ethyl) arachidonoyl amine + 12.5185

16478.62

39834.43

Netilmicin

53426.00

43925.00

N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine

80497.83

47117.12

n-Hexanoic Acid

4022.25

11205.25

n-Hexanoic Acid + 3.8789237

18203.64

21563.31

n-Hexanoic Acid + 4.518689

10400.29

12075.83

n-Hexanoic Acid + 4.5853677

4326.00

4085.20

n-Hexanoic Acid + 5.517181

5110.36

6925.25

n-Hexanoic Acid + 7.895667

5859.21

6464.15

N-HISTIDYL-2-AMINONAPHTHALENE (betaNA)

19858.10

21553.69

Niacinamide

21813.64

14620.45

N-Methyl-2-pyridone-5-carboxamide (Nudifloramide)

95667.90

65178.90

N-Methyl-2-pyridone-5-carboxamide (Nudifloramide) + 2.787653...

259499.14

238257.54

n-methylnicotinamide

19897.64

16000.38

N,N-Didemethylchlorpromazine

4769.33

4633.20

N,N-Dimethyltryptamine (DMT)

6784.75

5634.78

NOMIFENSIN

16407.29

15037.50

Norcodeine

218377.93

484720.08

Norcodeine + 9.289714

34399.71

59003.00

Norcodeine + 9.376453

115177.00

201253.15

Norpropoxyphene

23319.93

11061.87

N(pai)-Methyl-L-histidine

96224.14

92629.00

n-Pentadecylamine

8743.70

9474.80

n-Pentadecylamine + 9.664473

6958.00

7789.00

NYLIDRIN

8613.38

19530.22

octadecanamide

3832.21

4170.07

Octanal

9427.07

10145.67

Octanol

4965.36

6389.38

Octocrylene

69427.71

48923.07

Oleamide

47126.67

57225.73

Oleandomycin

58038.64

50451.87

Oleandomycin + 12.631897

98560.33

82205.47

O-Methylisoetharine sulfate

6279.14

6288.29

o-Monocarboxylfinasteride

7377.93

7373.27

OXIBENDAZOLE

6096.00

45185.83

Oxybutynin

47986.00

48851.00

OXYQUINOLINE

23779.57

20422.31

OXYQUINOLINE + 4.209661

7830.00

9770.58

OXYQUINOLINE + 4.399383

4861.33

6829.29

OXYQUINOLINE + 4.6872563

9321.85

8691.38

p-Aminobenzoic acid

68438.00

121111.00

Pantetheine

3098.00

3172.57

Pantothenic Acid

8929.92

7426.08

Parahydroxyphenylacetic acid

6961.90

13454.00

Paraxanthine

313931.07

185694.62

p-Coumaric acid

90398.33

87277.00

p-Coumaric acid + 1.7782933

44835.62

31513.73

p-Coumaric acid + 8.979086

10695.40

10406.60

Penbutolol

8960.60

8533.93

Penciclovir

5386.88

3561.86

Penicillamine

12167.60

20592.50

Penicillin V

4048.36

3793.83

pentanamide

16036.29

12697.15

pentanamide + 4.2868834

6123.67

5280.75

Pentazocine trans acid

121058.40

115587.33

Pentoxifylline

12723.17

10950.43

PEUCENIN

17958.71

16590.86

PEUCENIN + 7.893574

41261.21

45451.23

PGE1 alcohol

8384.80

8938.00

PGE2

5336.86

5955.12

PGF2alpha isopropyl ester

12614.00

22267.12

PGF2alpha isopropyl ester + 11.026333

14921.17

6369.10

PGF2alpha isopropyl ester + 11.15266

16522.00

19582.00

PGF2alpha isopropyl ester + 11.358606

20000.00

15060.89

PGF2alpha isopropyl ester + 11.614127

15140.00

16646.56

Phe Gln Phe

12708.50

12537.38

Phe Leu

7629.27

7664.83

Phe Met Met

6606.25

8180.50

Phenacetine

6374.18

5288.71

Phendimetrazine

6277.50

6798.46

Phenindione

18341.67

12149.00

Phenoperidine

24313.77

25186.00

Phenylacetic acid

3172.00

3160.40

Phenylalanine

5798.00

5634.25

Phenylethylamine

7929.36

7943.92

Phenylmethyl methyl ketone

11218.43

13335.62

Phenytoin-N-glucuronide

18662.83

15989.83

Phthalic acid Mono-2-ethylhexyl Ester

158679.43

171689.80

Phthalic acid Mono-2-ethylhexyl Ester + 11.718434

299833.20

346849.13

Phthalic acid Mono-2-ethylhexyl Ester + 11.81391

66932.67

36566.67

p-HYDROXYCINNAMALDEHYDE

565943.50

447920.00

p-HYDROXYCINNAMALDEHYDE + 6.342826

12786.07

12799.80

Pinacidil

8334.40

3598.00

Pinacidil + 4.292715

79946.79

72634.77

Pinacidil + 4.3888726

285819.29

227492.54

Pinacidil + 4.491005

11310.17

7414.64

Pinacidil-N-Oxide

9781.54

10415.18

Pindolol

15951.07

18971.47

Pizotyline

4302.43

4421.33

p-[N-Propyl-N-(3-hydroxypropyl)sulfamoyl]benzoic acid

5787.60

4687.62

p-[N-Propyl-N-(3-hydroxypropyl)sulfamoyl]benzoic acid + 5.82...

8971.00

10414.89

Pro Ala Leu

4428.67

4877.50

Pro His

4898.17

15055.80

Pro His + 3.655032

23956.93

20693.79

Pro His His

8978.91

10592.12

Pro Leu Cys

11358.92

12854.67

Proline

79070.29

32226.62

Proline + 0.92105854

861321.14

812215.50

Proline + 1.5478859

16390.17

10766.56

Proline + 1.9875107

9384.25

9377.25

Proline + 2.7835262

11427.92

14407.88

Proline + 3.526491

6608.21

6768.62

Pro Phe

3253.00

3606.20

Pro Pro Phe

3237.00

3746.60

Pro Ser Glu

3623.12

2222.33

Pro Tyr

20596.00

13813.45

Purine

113577.00

89333.00

Purine + 0.7245829

2861836.29

4626569.12

Purine + 0.85185045

626107.07

589032.77

Purine + 1.0905235

1347261.60

1590951.71

Purine + 3.719617

33912.67

57648.50

Pyrazinamide

11537.92

14029.60

Pyridine

37796.64

38529.83

Pyridoxamine

22479.71

19301.85

Pyroglutamic acid

392284.93

433381.31

Pyroglutamic acid + 1.5272607

14999.50

10478.00

Pyroglutamic acid + 4.323956

15970.93

15530.36

QH2

38704.75

29851.67

Queuine

11486.07

13210.31

Quinone

4303.43

6907.09

(R)-(+)-Citronellal

6422.14

8580.23

Resolvin D1

62882.07

65113.93

RETUSOQUINONE

3688.67

4855.50

RETUSOQUINONE + 11.335004

10741.07

11003.00

RETUSOQUINONE + 8.979002

6965.60

6664.20

Ritodrine glucuronide

16996.00

13741.50

Ritodrine glucuronide 2

5513.80

4078.33

ROFECOXIB

8847.00

6053.00

sebacic acid

4820.00

7294.29

Sedoheptulose

14585.27

7634.00

Ser Ile Asp

8543.55

7649.50

Ser Pro Asp

3467.40

2577.50

SM(d18:0/20:0)

2023.78

1692.33

Stearamide

9452.36

22457.85

Stearic acid

8286.00

8744.67

Succinylacetone

5454.36

4955.86

Sulfaphenazole

50469.80

38841.29

Sulfate

14629.07

14244.00

Sulfate + 0.9275894

5740.14

3853.00

Sulfate + 1.0385672

3973.57

5430.67

Sulfate + 1.2718956

5737.62

7511.56

Tacrolimus

96479.79

98508.27

Tacrolimus + 0.8404361

2674.11

3030.40

Tacrolimus + 11.445586

365268.87

448008.33

Tacrolimus metabolite M-VII

3076.25

3124.25

TEGASEROD

4757.75

3946.64

TEGASEROD + 3.630939

5666.33

5092.33

Tetracosahexaenoic acid

17036.80

33571.86

Tetracosahexaenoic acid + 10.119264

23446.25

11339.33

Tetradecylamine

30725.67

31384.20

Tetrahydrofuran

156655.73

176934.29

Tetrahydrofuran + 4.5170274

11474.42

10789.75

Tetrahydrofuran + 4.553784

21051.93

19226.82

Tetrahydrofuran + 4.6242595

20170.36

22526.69

Tetrahydrofuran + 5.6420116

2807.75

3547.17

Tetrahydrofuran + 5.721473

8306.69

7971.47

Tetrahydrothiophene sulfoxide

4191.62

3867.50

Tetrahydrothiophene sulfoxide + 7.8795595

4821.67

4377.11

THIODIGLYCOL

7324.15

6521.07

THIODIGLYCOL + 1.2147598

6220.50

6973.83

thyrotropin releasing hormone

4482.00

5021.11

Tiletamine

7177.27

7384.33

Tilorone

3553.56

6997.00

tomatidinol

6724.10

8609.73

Tranexamic acid

43445.43

39474.38

trans-3-Hydroxycotinine glucuronide

6795.07

7029.40

trans-3-Hydroxycotinine glucuronide + 12.1933155

6779.07

6000.20

Trans-4-Hydroxy-L-proline

12377.89

15666.45

Triparanol

1265869.29

1887372.54

Triparanol + 1.0918698

334095.25

54067.75

Triparanol + 1.1262335

177437.71

373922.00

Triparanol + 1.2319102

34422.62

35080.18

Triparanol + 3.422217

12869.43

11300.38

Trolamine

4760.17

5618.67

Trp Arg Ala

10885.80

25406.33

Trp Gly His

-

13476.00

Trp Gly Phe

81775.86

68104.69

Trp Phe

5634.70

5368.58

Trp Tyr Tyr

9953.33

8399.60

Tuberonic acid

5170.40

5136.40

Tyr Arg Cys

-

Tyr Asp Met

7543.50

5739.50

Tyr Thr Cys

3118.00

6849.91

Ubiquinone

23521.75

17868.31

Uracil

5975.33

7756.14

Urea

65612.25

29480.75

Urea + 0.7614466

34434.25

46834.43

Urea + 0.91112196

541213.43

530937.62

Urea + 1.0790937

28922.25

62566.00

Urea + 1.2225296

24487.33

11329.50

Urea + 3.3357449

38085.00

31994.75

Urea + 3.7558262

26386.00

25545.00

Urea + 4.1838627

37320.22

36010.00

URETHANE

11371.64

9603.00

Uric acid

159502.69

124721.92

Uric acid + 1.3433642

48552.60

9406.33

Uridine

4982.50

10697.33

Uridine + 1.1965969

11318.62

16639.20

Uridine + 1.2380995

5832.00

7869.67

Urocanic acid

21272.25

20018.60

URSINIC ACID

4433.60

4053.67

VALERYL SALYCILATE

26215.18

32177.60

VALERYL SALYCILATE + 8.9726305

25758.29

26357.36

Val Gly

3388.00

3848.00

Val Trp Val

7565.29

12591.58

Vanillactic acid

-

5774.33

Verapamil

21584.40

19095.80

Verapamil + 11.388318

38265.79

34274.40

Vidarabine

6118.00

7946.25

Vigabatrin

8502.29

8197.40

Vigabatrin + 1.0077096

56446.71

49171.50

Vigabatrin + 11.315058

3271.89

3435.17

Vigabatrin + 3.193221

5460.45

5279.22

(Z)-N-(2-hydroxyethyl)hexadec-7-enamide

104124.07

208825.00

(Z)-N-(2-hydroxyethyl)icos-11-enamide

7653.83

6740.00

Zopiclone

46549.57

50776.93

Data for ST000422

Factors:

F1	treatment:ND
F2	treatment:T1D good glycemic control