Metabolomics Workbench : NIH Data Repository : Analyze Studies

Metabolite structure	F1	F2
10-hydroxy-2E,8E-Decadiene-4,6-diynoic acid	8053.46	2371.14
1-(10Z,13Z,16Z-docosatrienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-doco...	13618.68	11499.86
1-(11E-octadecenoyl)-rac-glycerol	49568.96	46754.64
1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-g...	9446.11	11969.04
11-amino-undecanoic acid	41033.25	61041.86
11-deoxy-PGE2	5633.14	7340.89
11-deoxy-PGE2 + 1.1395481	2966.68	8571.21
12,13-dihydroxy-11-methoxy-9-octadecenoic acid	74648.89	76129.71
12beta-Hydroxy-3-oxo-5beta-cholan-24-oic Acid	8158.18	10461.43
12beta-Hydroxy-3-oxo-5beta-cholan-24-oic Acid + 0.9860499	662649.54	510533.79
12beta-Hydroxy-3-oxo-5beta-cholan-24-oic Acid + 1.1757581	10665.57	72032.32
1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8-(2E,4Z-decadienoyl...	11192.14	8585.93
1,2-di-(9Z-heptadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn...	6418.32	2684.04
12-oxo-10Z-dodecenoic acid	2659.04	3226.07
12-oxo-9-octadecynoic acid	185885.75	229145.04
12-oxo-9-octadecynoic acid + 1.118277	28885.21	35300.68
1-(2-Pyrimidyl)piperazine	4586.93	1013.25
1,3-Dimethyluric acid	11259.75	10811.57
13E,17-octadecadienoic acid	554113.96	724476.64
13S-hydroxy-9E,11Z-octadecadienoic acid	465372.04	679222.29
14-hydroxy-12-tetradecenoic acid	56903.54	52854.32
15-methyl-15S-PGD2	21251.25	28360.07
16-hydroperoxy-9Z,12,14E-octadecatrienoic acid	5331.32	4129.75
16-hydroperoxy-9Z,12,14E-octadecatrienoic acid + 1.123054	7851.43	8232.96
(17Z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-h...	139108.39	137011.18
1-(8-[3]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-...	17346.82	12651.36
1-(8-[3]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-...	20550.32	10128.64
19^-Hexanoyloxyfucoxanthinol	10067.64	7620.57
1-(9Z,12Z-octadecadienoyl)-rac-glycerol	97277.68	99837.50
1-(9Z-hexadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-gl...	3656.36	2484.86
1-(9Z-hexadecenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycerol	538733.89	864734.21
1alpha,25-dihydroxy-11alpha-[(1R)-oxiranyl]vitamin D3 / 1alp...	10763.96	5433.57
1alpha,25-dihydroxy-11alpha-[(1R)-oxiranyl]vitamin D3 / 1alp...	1680.54	3176.64
1alpha,25-dihydroxy-11beta-methoxyvitamin D3 / 1alpha,25-dih...	109959.32	91806.86
1alpha,25-dihydroxy-16,17-didehydrovitamin D_3 / 1alpha,25-d...	9225.68	7918.96
1alpha,25-dihydroxy-22-oxavitamin D3 3-hemiglutarate/ 1alpha...	22074.61	19267.18
1alpha,25-dihydroxy-24-oxovitamin D_3 / 1alpha,25-dihydroxy-...	42182.29	29832.50
1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadeh...	12391.93	11873.57
1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)vitamin D3 / 1alp...	7736.82	5339.68
1alpha,25-dihydroxy-2beta-(5-hydroxypentoxy)vitamin D3 / 1al...	113375.61	184824.68
1alpha-hydroxy-18-[m-(1-hydroxy-1-ethylpropyl)-benzyloxy]-23...	10499.93	14541.32
1alpha-hydroxy-18-[m-(1-hydroxy-1-ethylpropyl)-benzyloxy]-23...	7274.68	7544.43
1alpha-hydroxy-23-[3-(1-hydroxy-1-methylethyl)phenyl]-22,22,...	3565.79	12823.32
1-Aminocyclohexanecarboxylic acid	8222.18	25417.57
1-Aminocyclohexanecarboxylic acid + 1.2134709	15554.68	20602.25
1-Aminocyclohexanecarboxylic acid + 7.9329	5578.96	6927.07
1-Aminocyclopropane-1-carboxylic acid	1994.50	5674.43
1beta,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3 / 1bet...	4371.54	805.54
1-heneicosanoyl-2-(13Z,16Z-docosadienoyl)-sn-glycerol	6821.39	5389.79
1-heneicosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn...	746255.89	576090.21
1-heptadecanoyl, 2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glyce...	138317.86	70377.96
1-heptadecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoser...	16679.46	15528.21
1-heptadecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoser...	16247.75	11298.89
1-Hexadecylamine	22975.18	26572.57
1-Hexadecylamine + 3.443868	14536.32	22274.82
1-Hexadecylamine + 3.5535161	7568.86	16128.29
1-Methyladenosine	45260.18	43267.04
1-Methylguanine	99298.50	79084.61
1-Methylguanosine	10741.29	11491.68
1-Methylinosine	15686.39	12747.29
1-Monopalmitin	246556.75	226563.04
1-O-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoy...	32166.68	32564.21
1-O-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoy...	5564.89	17707.89
1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserin...	35362.07	19658.61
1-octadecanoyl-rac-glycerol	685830.32	569121.50
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid	17079.29	13476.36
20alpha-Dihydroprednisolone	53922.18	44044.43
(22E,24E,24bE)-1alpha,25-dihydroxy-26,27-dimethyl-22,23,24,2...	5378.36	7250.11
(22E,24E,24bE)-1alpha,25-dihydroxy-26,27-dimethyl-22,23,24,2...	26397.39	54573.54
(22E)-3beta-Hydroxychola-5,22-dien-24-oic Acid	4665.86	7810.04
(22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tet...	13480.96	11283.89
(22S)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tet...	4058.50	4710.64
(23R,25R)-1alpha,25-dihydroxyvitamin D3 26,23-lactone / (23R...	123346.00	55817.79
2,4-Diamino-6,7-dimethoxyquinazoline	3840.14	4697.00
(24S)-1alpha,24-dihydroxy-22-oxavitamin D3 / (24S)-1alpha,24...	5427.25	4574.68
2,5-decadienoic acid	12411.36	21256.39
25-hydroxy-26,27-dimethylvitamin D3 / 25-hydroxy-26,27-dimet...	49710.00	40347.82
26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxavitami...	53372.89	44726.79
2-Amino-2-methyl-1-propanol	9614.46	3051.39
2-Amino-2-methyl-1-propanol + 5.1816993	86664.68	114264.93
2-Amino-2-methyl-1-propanol + 5.2878256	200829.68	271908.79
2-Amino-3-methyl-1-butanol	15960.29	9929.07
2-Amino-3-methyl-1-butanol + 5.2393837	5624.57	17307.71
2-Amino-3-methyl-1-butanol + 5.6115484	4478137.68	4828049.43
2-Amino-3-methyl-1-butanol + 5.725701	2068378.82	2324884.21
2-Amino-3-methyl-1-butanol + 6.3776693	74229.14	80700.11
2-Amino-3-methyl-1-butanol + 6.443457	68271.82	84034.18
2-Amino-3-methyl-1-butanol + 6.487953	39531.32	24915.96
2-amino-4-cyano-butanoic acid	5476.18	5005.36
2-amino-4^-hydroxy-Propiophenone	3220.36	2359.25
2-Aminoisobutyric acid	10311.96	10739.93
2-Aminopropanol	10334.25	7050.57
2-Aminopropanol + 6.2639914	3711916.39	3726255.00
2-Butanone	9835.11	11191.82
2-decylenic acid	22292.68	31411.61
2E,4E,8Z-eicosatrienoic acid	16084.86	12093.07
2E,5Z,8Z,11Z,14Z-eicosapentaenoic acid	16480.00	7240.46
2-Ethylisonicotinic acid	18506.93	27036.46
2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)a...	8730.04	4777.96
2-Hydroxyadipic acid	570899.68	987787.82
2-Hydroxyadipic acid + 2.7286863	91603.36	688878.79
2-Hydroxyadipic acid + 2.7516344	186764.39	202855.07
2-Hydroxyiminodibenzyl	3612.46	1023.50
2-Methylbutyrylglycine	7511.21	13215.68
2-Methylbutyrylglycine + 2.0688164	9797.75	13723.36
2-Methylbutyrylglycine + 6.4871807	4872.68	29784.86
2-Methylhippuric acid	9035.57	6309.18
2-methyl-tridecanedioic acid	6226.61	9235.39
2-Octenedioic acid	8759.04	5153.68
2-Octenedioic acid + 6.6523614	6953.46	5624.89
2-oxo capric acid	1612.96	4204.79
2-Oxovaleric acid	1976.46	5231.57
2-Pyrrolidinone	2235.25	3729.68
2-Pyrrolidinone + 1.5893642	7793.21	6120.00
2-Pyrrolidinone + 2.050616	55788.75	62015.18
2-Pyrrolidinone + 2.8145652	26232.57	23983.86
2-Pyrrolidinone + 3.2609262	169817.64	165923.71
2-Pyrrolidinone + 3.762933	7146.75	4777.00
3,3^,5-Triiodothyropropionic acid	5678.18	4022.39
3,5-hexadienoic acid	5770.11	5192.07
3,5-Pyridinedicarboxylic acid, 2,6-dimethyl-4-(3-nitrophenyl...	8375.11	3747.61
3,6,8-dodecatrien-1-ol	14874.96	15402.71
3,6-octadecadiynoic acid	50984.39	66908.86
3alpha,7alpha,12alpha-Trihydroxy-24-methyl-5beta-cholest-23-...	43875.82	52260.39
3alpha,7alpha,12beta-Trihydroxy-11-oxo-5beta-cholan-24-oic A...	10169.21	6532.75
3alpha,7alpha,12beta-Trihydroxy-11-oxo-5beta-cholan-24-oic A...	5818.29	5367.64
3alpha-HYDROXY-4,4-BISNOR-8,11,13-PODOCARPATRIENE	9267.39	11600.21
3-(a-Naphthoxy)lactic acid	13658.71	12333.18
3-(a-Naphthoxy)lactic acid glucuronide	6337.61	10042.82
3E,5E-tridecadienoic acid	140881.54	72915.32
3-hexenal	8803.86	9435.18
3-Hydroxyphenytoin	67514.46	68278.82
3-Indoleacetic Acid	19329.75	13587.89
3-Indolepropionic acid	8313.79	5087.29
(3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate	3810.54	8813.86
3-Methyl-3Z-Pentenoic Acid	3553.25	3575.25
3-Methylamino-1,2-propandiol	19132.11	7498.07
3-Methylxanthine	11697.39	9426.54
3-Nitrotyrosine	21075.18	15155.75
3-oxo-4-pentenoic acid	9443.11	10766.71
3-Oxovalproic acid	2792.07	4622.14
3R-hydroxy-5Z-dodecenoic acid	9793.68	11719.46
(3S,4R,3^R)-4-Hydroxyalloxanthin	3526.71	5160.54
3-tert-butyl-3-butenoic acid	6107.39	8329.50
4,6-Diamino-5-formamidopyrimidine	7537.18	5681.32
4,7,10,13,16-docosapentaenoic acid	18616.93	13565.79
4,7,10,13-hexadecatetraenoic acid	56382.43	53952.21
4,8,12,15,19,21-tetracosahexaenoic acid	39577.86	38792.50
4-Amino-6,7-dimethoxy-2-(1-piperazinyl)quinazoline	5412.29	461.32
4-Aminobutyraldehyde	184838.43	183243.46
4-Aminobutyraldehyde + 5.1598577	81830.71	79115.71
4-Aminobutyraldehyde + 5.2646117	230391.50	243238.36
4-Aminophenyl 1-thio-beta-D-glucuronide	31021.25	20307.29
4-Aminophenyl 1-thio-beta-D-glucuronide + 2.6188798	7158.29	20161.71
4-Aminophenyl 1-thio-beta-D-glucuronide + 2.7811708	43349.25	42575.36
4-dodecynoic acid	47520.43	40547.54
4-Guanidinobutanoate	7286.79	9217.00
4-hydroxy-3,5-bis(1-methylethyl)phenyl glucuronide	4372.82	1.00
4-Hydroxybenzyl cyanide	426344.93	261798.04
4-Hydroxylevamisole Glucuronide	2243.71	2859.86
4-Hydroxypyridine	75850.96	52819.50
4-Hydroxypyridine + 0.82303476	12227.04	4590.11
4-pentyn-1-ol	4586.71	8129.86
4-undecynoic acid	8135.54	7356.07
(+/-)5,6-DiHETrE	4195.96	4205.32
5,7-nonadienoic acid	3475.04	9042.61
5-Acetyl-4-methylthiazole	6636.18	4703.79
(5E,10Z)-19-fluoro-1alpha-hydroxyvitamin-D3 / (5E,10Z)-19-fl...	8107.61	20437.25
5-(hydroxymethyl)- 2-Furancarboxylic acid	20401.75	21653.93
5-(hydroxymethyl)- 2-Furancarboxylic acid + 5.278392	30041.75	26373.14
5-(hydroxymethyl)- 2-Furancarboxylic acid + 5.4691124	11319.00	13444.18
5-Hydroxypyrazinamide	10862.00	6957.07
5-Methylcytidine	24373.54	22696.89
5-Methylthioribose	113603.14	88231.82
5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB]	47256.39	25675.93
5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB] + 1.9546849	6831.46	3702.82
5-O-Methylvisamminol	1368.18	4755.11
5-oxo-7-octenoic acid	4172.93	8948.43
5Z,8Z-tetradecadienoic acid	72234.71	137883.25
6-[3]-ladderane-1-hexanol	19036.46	27129.68
6,9,12-hexadecatrienoic acid	127124.43	179625.71
6alpha-Hydroxycastasterone	335137.32	346511.36
6-Dimethylaminopurine	10198.86	11418.71
6-Formylindolo [3,2-B] carbazole	17463.14	17599.46
6-hydroxy-2-hexynoic acid	21282.21	681.82
6^-Hydroxysiphonaxanthin ester/ 6^-Hydroxysiphonaxanthin dod...	16747.46	17800.68
6-methyltetrahydropterin	18477.75	3632.86
7,12-Dioxo-5beta-cholan-24-oic Acid	5513.75	4188.54
7,12-Dioxo-5beta-cholan-24-oic Acid + 1.1811479	5066.32	5667.68
7,8-dihydroxy stearic acid	16846.04	27207.75
7-Aminoclonazepam	271578.82	70929.86
7-Hydroxymethotrexate	17611.93	11357.32
8,11,14-nonadecatriynoic acid	21453.79	11350.64
8-Amino-7-oxononanoate	10178.04	25128.25
8-Amino-7-oxononanoate + 1.2685084	6813.43	11135.18
8-Amino-7-oxononanoate + 7.30499	14553.14	11393.14
8-Amino Caprylic acid	10950.00	9607.07
8-methoxy-13-hydroxy-9,11-octadecadienoic acid	42027.57	45044.14
8R-hydroxy-9Z-octadecenoic acid	461979.11	582665.61
8R-hydroxy-9Z-octadecenoic acid + 1.1166265	13536.46	8970.07
9,12,14-octadecatrienoic acid	328565.11	499280.93
9,13-dihydroxy-11-octadecenoic acid	16595.46	41229.21
9-amino-nonanoic acid	5190.39	22297.54
9-amino-nonanoic acid + 4.460704	5118.82	6101.07
9-lauroleic acid	58237.32	71773.96
ACECLIDINE	16234.14	44098.82
Acenocoumarol	25362.11	26770.14
Acetoacetic acid	3743.07	6021.93
Acetoacetic acid + 2.6840415	2059.43	5166.61
Acetoacetic acid + 7.57222	59015.43	61048.18
Acetoin	15445.54	12400.79
Acetoin + 1.6106687	71110.93	68036.18
Acipimox	106845.96	68049.32
Adenine	28926.04	47666.04
Allocortol	17677.25	15433.50
alpha-Hydroxymetoprolol	10016.29	11894.86
alpha-Ketopantoic acid	2626.21	3135.71
Anandamide (20:5, n-3)	4170.54	2211.39
ANISOMYCIN	6696.11	5796.18
ARECOLINE	4289.57	4664.43
Arginine	4157.14	9021.89
Asn Phe Ala	3316.89	2897.75
Benorilate	7672.86	10554.64
Benserazide	4532.11	8794.43
Benzene	1543.07	4906.71
BERGENIN	7623.00	89.39
beta-Alanine	13771.89	17411.93
beta-Alanine + 6.861986	12168.21	10682.64
beta-vinyl acrylic acid	10039.89	20701.57
beta-vinyl acrylic acid + 2.6553457	11804.07	17537.82
beta-vinyl acrylic acid + 2.7240262	1164.86	9240.96
Bilirubin	2648638.71	2030853.29
Bilirubin + 3.964413	7034.64	9866.46
Biliverdin IX	172248.32	325301.36
Biliverdin IX + 1.6432531	126804.32	73355.86
Biliverdin IX + 5.3967257	2325.46	3713.07
Bis (2-hydroxypropyl) amine	1101697.00	1383688.75
Bis (2-hydroxypropyl) amine + 5.2407393	434783.04	686518.57
Bis (2-hydroxypropyl) amine + 5.448429	63299.75	104545.18
Bis (2-hydroxypropyl) amine + 5.5734115	532967.25	746307.39
Bis (2-hydroxypropyl) amine + 5.6669173	235017.43	293729.61
(+)-Bornane-2,5-dione	10075.89	11005.79
Brassinolide	10705.14	7832.71
BUFEXAMAC	7396.82	8289.29
Buprenorphine	12049.36	9619.64
Buprenorphine + 6.549572	223917.86	162479.29
B-ureidoisobutyric acid	2760.07	3542.43
Cadaverine	24866.54	16934.68
Caffeine	311821.61	343842.25
Calcipotriene	4432.14	2772.00
Capryloylglycine	5809.86	9093.25
Carbaryl	38718.79	41806.75
Carboxyibuprofen	7838.43	2176.21
CARYLOPHYLLENE OXIDE	10140.21	11674.79
cefamandole nafate	12810.11	934.04
cefamandole nafate + 2.0600944	2561.82	1.00
Chloramphenicol alcohol	46063.79	40473.61
Chlortetracycline	765.68	2927.75
ciclopirox	7282.21	7692.32
Creatine	208645.43	216058.18
Creatinine	12299.64	8153.54
Creatinine + 3.992575	20519951.39	19535248.50
Creatinine + 4.191031	294340.43	51711.21
Crotonic acid	37638.54	63274.29
cyclohexylammonium	150813.11	119045.71
cyclohexylammonium + 4.572306	36096.64	46825.54
cyclohexylammonium + 4.9269075	44101.00	78051.86
cyclohexylammonium + 5.1955566	26421.79	18982.07
Cys Asn Thr	28731.86	30775.43
Cytosine	8502.18	4651.36
Cytosine + 3.4042628	45845.93	20830.25
Cytosine + 3.9254932	8438.61	7095.71
desmethylnortriptyline glucuronide	2255.54	3133.86
D-Glucose	97473.93	156876.82
D-Glucose + 2.726834	228166.36	205975.86
Diacetyl	10450.93	10077.82
Diacetyl + 1.5359212	2754.18	9795.00
Diacetyl + 2.5729017	47747.96	64868.00
Diazepam	95185.89	15577.68
Diethanolamine	27696.54	23695.68
Diethanolamine + 5.4235935	23652.96	26250.39
Diethanolamine + 5.6023684	30396.89	32578.32
Diethanolamine + 5.6117415	12787.82	14182.89
Diethanolamine + 5.770817	82002.04	95994.00
Dihydrocodeine-6-glucuronide	2199.43	2427.36
Dihydroxylycopene/ OH-Rhodopin	28638.61	26418.96
Dimethylglycine	9251.68	10531.39
dimethyl sulfoxide	5712.82	7942.89
Dinorpromazine	32198.71	28182.21
dirithromycin	4876.43	2794.14
Distearyl phosphatidyl ethanolamine	7695.54	1869.93
DL-2-Aminooctanoic acid	776557.68	873178.54
D-Leucic acid	9738.50	7356.86
D-Leucic acid + 1.7634912	7398.21	8146.11
dodecanamide	11028.11	12314.21
(E)-2-Methylglutaconic acid	507252.00	915458.18
(E)-2-Methylglutaconic acid + 2.7002208	518453.71	723650.54
(E)-2-Methylglutaconic acid + 2.7561738	8734.71	160133.32
(E)-2-Methylglutaconic acid + 7.117085	36453.61	35414.32
Ecgonine	3924.82	8922.32
Ecgonine + 6.5281243	65277.46	57309.57
Eicosanedioic acid	8451.14	6957.00
epsilon-Caprolactam	358766.39	347561.54
epsilon-Caprolactam + 1.5566033	18944.82	25805.54
Erythromycin	18555.89	25680.07
Ethanolamine phosphate (Phosphoethanolamine)	6244.43	17483.18
Ethosuximide	2474.46	4172.96
Ethosuximide + 4.8916454	38705.43	6916.18
Ethosuximide + 5.3117914	7185.46	12902.39
Ethosuximide + 5.762143	4737.07	1128.14
FENDILINE	9215.36	7652.14
Fexofenadine	44654.29	51262.57
Gabapentin	12650.68	9572.11
GABOXADOL	4845.57	6796.75
Gemeprost	26622.21	30374.39
Gemeprost + 6.1370444	2295.21	2302.14
Glc-GP(18:0/20:4(5Z,8Z,11Z,14Z))	9935.89	8716.14
Glucosamine	248495.64	321449.50
Glucosamine + 4.094891	842.11	10563.57
Glu Cys Tyr	3175.11	3541.96
Glutaral (Glutaraldehyde)	10159.86	12755.14
Glutaral (Glutaraldehyde) + 1.3851916	2610.39	3672.64
Glutaral (Glutaraldehyde) + 6.6251254	9080.36	10677.71
glyceraldehyde	38883.82	68056.43
Glycoursodeoxycholic acid	21436.61	30649.43
Gly Glu	14130.79	101381.46
Gly Gly Gly	8303.79	1.00
GPA(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	25228.14	11534.75
GPEtn(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	27906.61	17754.29
GPEtn(18:0/0:0)	80315.86	67386.14
GPEtn(18:0/18:3(9Z,12Z,15Z))[U]	21570.75	10812.36
GPEtn(18:0/20:4(5Z,8Z,11Z,14Z))[U]	21834.93	20197.71
GPEtn(18:1(11Z)/18:1(9Z))[U]	30504.32	65231.68
GPEtn(20:2(5Z,8Z)/18:0)[S]	118965.18	150152.25
GPEtn(22:0/20:1(11Z))	6363.96	5270.21
GPEtnNMe(18:1(9Z)/18:1(9Z))[U]	9394388.21	7173255.39
GPEtnNMe(18:1(9Z)/18:1(9Z))[U] + 5.188982	93423.43	138673.71
GPEtnNMe(18:1(9Z)/18:1(9Z))[U] + 5.253908	1710479.36	1736558.18
GPEtn(O-16:0/22:5(4Z,7Z,10Z,13Z,16Z))	6212.39	20810.68
GPIns(16:0/16:0)	4655.32	4570.18
GPIns(16:0/18:1(9Z))	11167.75	8646.64
GPIns(16:0/18:1(9Z)) + 5.0012336	10699.07	4567.43
GPSer(16:0/20:0)	21647.93	29172.43
Guanidinosuccinic Acid	43556.32	77553.79
GUVACINE	3750.82	5640.43
Hippuric acid	246458.32	84472.25
His Asn Asp	21625.54	21213.82
HYDROLYSIS PRODUCT OF BUSSEIN	9766.00	7057.50
HYDROLYSIS PRODUCT OF BUSSEIN + 1.4087132	5740.86	10385.57
HYDROLYSIS PRODUCT OF BUSSEIN + 1.4680848	54544.93	26053.00
HYDROLYSIS PRODUCT OF BUSSEIN + 1.9674853	15373.75	7032.79
Hydroxyhydroquinone	102517.96	159667.00
Hydroxyhydroquinone + 2.6956372	123642.61	185171.25
Hydroxytinidazole glucuronide	1526.43	1589.82
Hypoxanthine	744269.57	602123.79
Hypoxanthine + 2.7262764	42594.79	73566.71
Hypoxanthine + 2.8479283	209909.89	197968.07
Ile Ala	13030.75	11680.18
INDOLE-3-CARBINOL	20467.46	16856.14
Indole-3-ethanol	11947.89	7206.32
Indole-3-ethanol + 5.098097	20696.54	35742.14
Indole-3-ethanol + 6.3566046	6496.25	14950.46
Indole-3-ethanol + 6.4458528	10670.79	20467.29
Indoleacrylic acid	19265.43	22944.89
Indoleacrylic acid + 5.5371394	306615.86	299969.57
Indospicine	6212.57	9522.39
Indoxylsulfuric acid	6050.21	2578.21
Isobutyrylglycine	5850.79	8856.79
Isoleucine	15976.64	17538.61
Isoleucine + 4.312832	3568.07	5159.96
Isoleucine + 6.546938	1933.14	1624.18
ISOLIQUIRITIGENIN	5238.71	5998.04
Isoniazid	9010.46	9301.82
ISOPIMPINELLIN	12618.50	14746.57
Isoquinoline	12303.68	8447.54
Isoquinoline + 3.7221823	8207.32	900.29
ISOSAFROLE	5589.93	3374.57
Ivermectin B1a	4771.89	6785.75
KOBUSONE	105489.43	90899.29
Kynurenine	3885.29	2466.32
L-2-Aminoadipic acid	4593.39	10283.89
L-4-Hydroxy-3-methoxy-a-methylphenylalanine	8343.64	491.43
L-4-Hydroxy-3-methoxy-a-methylphenylalanine + 2.0514681	3316.07	1.00
Lactic acid	65914.11	48874.86
L-Alanine n-butyl ester	2379.79	3147.89
L-Alanine n-butyl ester + 7.122861	330518.57	332702.14
Lamivudine	12040.71	2899.82
Lanthionine ketimine	3380.50	7468.93
Leucine	404876.79	820684.18
Leucine + 1.5093799	6096.32	8152.18
Leucine + 6.6482687	10025.64	17016.25
Leu His Cys	15066.96	1.00
Leupeptin	15144.39	13436.07
Leu Pro	71369.96	79928.25
Leu Pro + 7.9430532	91719.36	94103.64
LEVULINIC ACID, 3-BENZYLIDENYL-	9736.57	8486.75
L-Fucose	2690.43	1.00
L-gamma-Cyano-gamma-aminobutyric acid	16510.61	12003.46
L-Glutamic acid dibutyl ester	64335.25	54135.93
L-Glutamic acid n-butyl ester	2410605.86	2557503.57
Limonene-1,2-epoxide	19967.75	19844.36
Limonene-1,2-epoxide + 1.2240425	6741.64	17734.64
Linoleamide	2833.32	35900.96
Linolenoyl lysolecithin	537421.04	783904.25
LOMATIN	5200.14	3573.68
Lys Asn Pro	7860.25	5304.00
Lys Asn Pro + 5.9515862	1643.71	3673.68
Lys Gln Ile	61123.00	33086.25
Lys His Met	2595291.21	2549333.64
Lys Leu Ser	41425.07	52606.11
Lys Trp Pro	19389.61	19822.96
Lys Val Leu	2062.36	1707.21
Lyxosylamine	1776.43	3340.00
MELOXICAM	8502.32	11387.57
Met Glu Cys	2205.14	8530.46
Methionine	40944.96	54713.32
Methylglyoxal	26649.79	23929.86
Methylglyoxal + 0.99377394	1958.57	3199.00
Methylglyoxal + 2.6880658	14586.00	24154.61
Metoprolol acid	4825.07	9278.43
Mono-N-depropylprobenecid	6345.93	11337.50
Myricetin	6885.46	7997.50
N1-Acetylspermidine	5014.29	6873.93
N-Acetyl-9-O-lactoylneuraminic acid	1.00	3674.14
N-Acetylarylamine	9369.50	9166.79
N-Acetyltranexamic acid	13329.54	12735.43
N-Acryloylglycine	10241.54	13192.39
Nadolol	143251.68	199780.75
Nalorphine	80351.00	76923.96
N-Deacetylketoconazole	3558.57	3209.18
N-Didesethylquinagolide glucuronide	2701.89	6483.11
N-Didesethylquinagolide sulfate	7603.25	9222.29
Netilmicin	57528.07	24798.54
N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine	36202.46	51199.25
n-Hexanoic Acid	12813.71	12680.11
N-HISTIDYL-2-AMINONAPHTHALENE (betaNA)	34617.68	38386.46
Niacinamide	59875.04	45629.36
Nitrosobenzene	2563.79	1154.43
N-Methyl-2-pyridone-5-carboxamide (Nudifloramide)	166350.25	120314.46
N-Methyl-2-pyridone-5-carboxamide (Nudifloramide) + 1.932227...	230196.36	241278.04
n-methylnicotinamide	14230.64	8549.29
n-methylnicotinamide + 5.7782574	3722.14	2835.75
n-methylnicotinamide + 5.9732666	129887.79	95507.64
N,N-Didemethylchlorpromazine	105857.32	139554.39
N,N-HEXAMETHYLENEAMILORIDE	9252.07	4968.57
Norcodeine	1202560.64	1261406.82
Normeperidinic acid	5235.54	5640.64
n-Pentadecylamine	4467.79	10162.71
o-Hydroxyaniline	9898.21	16302.86
OLEANANOIC ACID ACETATE	10251.71	5899.86
Ophiobolin A	6931.61	8283.71
Oxprenolol	4567.64	10672.04
Oxymorphone	16985.29	10327.75
OXYQUINOLINE	5903.21	5003.00
OXYQUINOLINE + 1.1740991	13092.86	7826.50
OXYQUINOLINE + 5.5401073	6696.43	7291.71
p-Aminobenzoic acid	6000.11	4733.00
p-Aminobenzoic acid + 6.457855	1110.18	4757.43
p-Aminobenzoic acid + 6.608752	131745.50	74671.82
Pantothenic Acid	83627.68	43229.46
Paraxanthine	904703.54	596794.82
Paraxanthine + 3.9014282	1585.79	5486.29
p-Coumaric acid	43133.57	49161.54
pentanamide	23765.96	26408.50
PGI3	20990.96	31267.71
Phe Leu	10938.54	18659.86
Phenacetine	6174.39	4847.57
Phendimetrazine	3805.82	5721.46
Phenylalanine	176995.36	277929.04
Phenylethylamine	1835.96	2375.46
Phenylethylmalonamide (PEMA)	17821.54	27395.25
Phenylmethyl methyl ketone	14899.50	16376.43
Phosphoric acid	5208.32	5840.54
Phthalic acid Mono-2-ethylhexyl Ester	37516.39	37083.14
p-HYDROXYCINNAMALDEHYDE	140098.32	10176.36
Pilocarpine	4272.07	4031.82
Pinacidil	246131.50	240437.89
Pinacidil-N-Oxide	7463.50	7766.21
Podophyllotoxin (Podophyllum)	3247.04	4296.25
Poloxalene	2534.21	4541.79
Pro Arg Asp	43919.18	38957.57
Pro His	15278.68	15836.54
Pro His Gly	6910.11	12925.43
Proline	814317.11	968731.29
Propanoic acid, 2-hydroxy-3-[2-(2-propenyloxy)phenoxy]-	38689.32	45546.86
Proparacaine	4180.89	3382.57
Propionylglycine methyl ester	6700.07	8303.25
Propofol	14559.96	16574.57
Propoxyphene	1952.32	390.14
Pro Pro Leu	7396.96	8600.21
Pyrazinoic acid	14581.96	9957.46
Pyridine	7495.82	9459.39
Pyroglutamic acid	5990.71	7891.36
Pyroglutamic acid + 6.9008365	21544.36	26949.93
Quinone	10194.39	15190.32
Quinone + 2.690432	12674.04	21613.14
Rhodoxanthin	2053.11	3165.25
Ritodrine glucuronide	4372.75	4022.00
Ritodrine glucuronide 2	10931.54	8539.39
SAFROLE	6629.82	4933.25

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

8053.46

2371.14

1-(10Z,13Z,16Z-docosatrienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-doco...

13618.68

11499.86

1-(11E-octadecenoyl)-rac-glycerol

49568.96

46754.64

1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-g...

9446.11

11969.04

11-amino-undecanoic acid

41033.25

61041.86

11-deoxy-PGE2

5633.14

7340.89

11-deoxy-PGE2 + 1.1395481

2966.68

8571.21

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

74648.89

76129.71

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

8158.18

10461.43

12beta-Hydroxy-3-oxo-5beta-cholan-24-oic Acid + 0.9860499

662649.54

510533.79

12beta-Hydroxy-3-oxo-5beta-cholan-24-oic Acid + 1.1757581

10665.57

72032.32

1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8-(2E,4Z-decadienoyl...

11192.14

8585.93

1,2-di-(9Z-heptadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn...

6418.32

2684.04

12-oxo-10Z-dodecenoic acid

2659.04

3226.07

12-oxo-9-octadecynoic acid

185885.75

229145.04

12-oxo-9-octadecynoic acid + 1.118277

28885.21

35300.68

1-(2-Pyrimidyl)piperazine

4586.93

1013.25

1,3-Dimethyluric acid

11259.75

10811.57

13E,17-octadecadienoic acid

554113.96

724476.64

13S-hydroxy-9E,11Z-octadecadienoic acid

465372.04

679222.29

14-hydroxy-12-tetradecenoic acid

56903.54

52854.32

15-methyl-15S-PGD2

21251.25

28360.07

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

5331.32

4129.75

16-hydroperoxy-9Z,12,14E-octadecatrienoic acid + 1.123054

7851.43

8232.96

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

139108.39

137011.18

1-(8-[3]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-...

17346.82

12651.36

1-(8-[3]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-...

20550.32

10128.64

19^-Hexanoyloxyfucoxanthinol

10067.64

7620.57

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

97277.68

99837.50

1-(9Z-hexadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-gl...

3656.36

2484.86

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

538733.89

864734.21

1alpha,25-dihydroxy-11alpha-[(1R)-oxiranyl]vitamin D3 / 1alp...

10763.96

5433.57

1alpha,25-dihydroxy-11alpha-[(1R)-oxiranyl]vitamin D3 / 1alp...

1680.54

3176.64

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

109959.32

91806.86

1alpha,25-dihydroxy-16,17-didehydrovitamin D_3 / 1alpha,25-d...

9225.68

7918.96

1alpha,25-dihydroxy-22-oxavitamin D3 3-hemiglutarate/ 1alpha...

22074.61

19267.18

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

42182.29

29832.50

1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadeh...

12391.93

11873.57

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

7736.82

5339.68

1alpha,25-dihydroxy-2beta-(5-hydroxypentoxy)vitamin D3 / 1al...

113375.61

184824.68

1alpha-hydroxy-18-[m-(1-hydroxy-1-ethylpropyl)-benzyloxy]-23...

10499.93

14541.32

1alpha-hydroxy-18-[m-(1-hydroxy-1-ethylpropyl)-benzyloxy]-23...

7274.68

7544.43

1alpha-hydroxy-23-[3-(1-hydroxy-1-methylethyl)phenyl]-22,22,...

3565.79

12823.32

1-Aminocyclohexanecarboxylic acid

8222.18

25417.57

1-Aminocyclohexanecarboxylic acid + 1.2134709

15554.68

20602.25

1-Aminocyclohexanecarboxylic acid + 7.9329

5578.96

6927.07

1-Aminocyclopropane-1-carboxylic acid

1994.50

5674.43

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

4371.54

805.54

1-heneicosanoyl-2-(13Z,16Z-docosadienoyl)-sn-glycerol

6821.39

5389.79

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

746255.89

576090.21

1-heptadecanoyl, 2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glyce...

138317.86

70377.96

1-heptadecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoser...

16679.46

15528.21

1-heptadecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoser...

16247.75

11298.89

1-Hexadecylamine

22975.18

26572.57

1-Hexadecylamine + 3.443868

14536.32

22274.82

1-Hexadecylamine + 3.5535161

7568.86

16128.29

1-Methyladenosine

45260.18

43267.04

1-Methylguanine

99298.50

79084.61

1-Methylguanosine

10741.29

11491.68

1-Methylinosine

15686.39

12747.29

1-Monopalmitin

246556.75

226563.04

1-O-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoy...

32166.68

32564.21

1-O-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoy...

5564.89

17707.89

1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserin...

35362.07

19658.61

1-octadecanoyl-rac-glycerol

685830.32

569121.50

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

17079.29

13476.36

20alpha-Dihydroprednisolone

53922.18

44044.43

(22E,24E,24bE)-1alpha,25-dihydroxy-26,27-dimethyl-22,23,24,2...

5378.36

7250.11

(22E,24E,24bE)-1alpha,25-dihydroxy-26,27-dimethyl-22,23,24,2...

26397.39

54573.54

(22E)-3beta-Hydroxychola-5,22-dien-24-oic Acid

4665.86

7810.04

(22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tet...

13480.96

11283.89

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

4058.50

4710.64

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

123346.00

55817.79

2,4-Diamino-6,7-dimethoxyquinazoline

3840.14

4697.00

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

5427.25

4574.68

2,5-decadienoic acid

12411.36

21256.39

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

49710.00

40347.82

26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxavitami...

53372.89

44726.79

2-Amino-2-methyl-1-propanol

9614.46

3051.39

2-Amino-2-methyl-1-propanol + 5.1816993

86664.68

114264.93

2-Amino-2-methyl-1-propanol + 5.2878256

200829.68

271908.79

2-Amino-3-methyl-1-butanol

15960.29

9929.07

2-Amino-3-methyl-1-butanol + 5.2393837

5624.57

17307.71

2-Amino-3-methyl-1-butanol + 5.6115484

4478137.68

4828049.43

2-Amino-3-methyl-1-butanol + 5.725701

2068378.82

2324884.21

2-Amino-3-methyl-1-butanol + 6.3776693

74229.14

80700.11

2-Amino-3-methyl-1-butanol + 6.443457

68271.82

84034.18

2-Amino-3-methyl-1-butanol + 6.487953

39531.32

24915.96

2-amino-4-cyano-butanoic acid

5476.18

5005.36

2-amino-4^-hydroxy-Propiophenone

3220.36

2359.25

2-Aminoisobutyric acid

10311.96

10739.93

2-Aminopropanol

10334.25

7050.57

2-Aminopropanol + 6.2639914

3711916.39

3726255.00

2-Butanone

9835.11

11191.82

2-decylenic acid

22292.68

31411.61

2E,4E,8Z-eicosatrienoic acid

16084.86

12093.07

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

16480.00

7240.46

2-Ethylisonicotinic acid

18506.93

27036.46

2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)a...

8730.04

4777.96

2-Hydroxyadipic acid

570899.68

987787.82

2-Hydroxyadipic acid + 2.7286863

91603.36

688878.79

2-Hydroxyadipic acid + 2.7516344

186764.39

202855.07

2-Hydroxyiminodibenzyl

3612.46

1023.50

2-Methylbutyrylglycine

7511.21

13215.68

2-Methylbutyrylglycine + 2.0688164

9797.75

13723.36

2-Methylbutyrylglycine + 6.4871807

4872.68

29784.86

2-Methylhippuric acid

9035.57

6309.18

2-methyl-tridecanedioic acid

6226.61

9235.39

2-Octenedioic acid

8759.04

5153.68

2-Octenedioic acid + 6.6523614

6953.46

5624.89

2-oxo capric acid

1612.96

4204.79

2-Oxovaleric acid

1976.46

5231.57

2-Pyrrolidinone

2235.25

3729.68

2-Pyrrolidinone + 1.5893642

7793.21

6120.00

2-Pyrrolidinone + 2.050616

55788.75

62015.18

2-Pyrrolidinone + 2.8145652

26232.57

23983.86

2-Pyrrolidinone + 3.2609262

169817.64

165923.71

2-Pyrrolidinone + 3.762933

7146.75

4777.00

3,3^,5-Triiodothyropropionic acid

5678.18

4022.39

3,5-hexadienoic acid

5770.11

5192.07

3,5-Pyridinedicarboxylic acid, 2,6-dimethyl-4-(3-nitrophenyl...

8375.11

3747.61

3,6,8-dodecatrien-1-ol

14874.96

15402.71

3,6-octadecadiynoic acid

50984.39

66908.86

3alpha,7alpha,12alpha-Trihydroxy-24-methyl-5beta-cholest-23-...

43875.82

52260.39

3alpha,7alpha,12beta-Trihydroxy-11-oxo-5beta-cholan-24-oic A...

10169.21

6532.75

3alpha,7alpha,12beta-Trihydroxy-11-oxo-5beta-cholan-24-oic A...

5818.29

5367.64

3alpha-HYDROXY-4,4-BISNOR-8,11,13-PODOCARPATRIENE

9267.39

11600.21

3-(a-Naphthoxy)lactic acid

13658.71

12333.18

3-(a-Naphthoxy)lactic acid glucuronide

6337.61

10042.82

3E,5E-tridecadienoic acid

140881.54

72915.32

3-hexenal

8803.86

9435.18

3-Hydroxyphenytoin

67514.46

68278.82

3-Indoleacetic Acid

19329.75

13587.89

3-Indolepropionic acid

8313.79

5087.29

(3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate

3810.54

8813.86

3-Methyl-3Z-Pentenoic Acid

3553.25

3575.25

3-Methylamino-1,2-propandiol

19132.11

7498.07

3-Methylxanthine

11697.39

9426.54

3-Nitrotyrosine

21075.18

15155.75

3-oxo-4-pentenoic acid

9443.11

10766.71

3-Oxovalproic acid

2792.07

4622.14

3R-hydroxy-5Z-dodecenoic acid

9793.68

11719.46

(3S,4R,3^R)-4-Hydroxyalloxanthin

3526.71

5160.54

3-tert-butyl-3-butenoic acid

6107.39

8329.50

4,6-Diamino-5-formamidopyrimidine

7537.18

5681.32

4,7,10,13,16-docosapentaenoic acid

18616.93

13565.79

4,7,10,13-hexadecatetraenoic acid

56382.43

53952.21

4,8,12,15,19,21-tetracosahexaenoic acid

39577.86

38792.50

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

5412.29

461.32

4-Aminobutyraldehyde

184838.43

183243.46

4-Aminobutyraldehyde + 5.1598577

81830.71

79115.71

4-Aminobutyraldehyde + 5.2646117

230391.50

243238.36

4-Aminophenyl 1-thio-beta-D-glucuronide

31021.25

20307.29

4-Aminophenyl 1-thio-beta-D-glucuronide + 2.6188798

7158.29

20161.71

4-Aminophenyl 1-thio-beta-D-glucuronide + 2.7811708

43349.25

42575.36

4-dodecynoic acid

47520.43

40547.54

4-Guanidinobutanoate

7286.79

9217.00

4-hydroxy-3,5-bis(1-methylethyl)phenyl glucuronide

4372.82

1.00

4-Hydroxybenzyl cyanide

426344.93

261798.04

4-Hydroxylevamisole Glucuronide

2243.71

2859.86

4-Hydroxypyridine

75850.96

52819.50

4-Hydroxypyridine + 0.82303476

12227.04

4590.11

4-pentyn-1-ol

4586.71

8129.86

4-undecynoic acid

8135.54

7356.07

(+/-)5,6-DiHETrE

4195.96

4205.32

5,7-nonadienoic acid

3475.04

9042.61

5-Acetyl-4-methylthiazole

6636.18

4703.79

(5E,10Z)-19-fluoro-1alpha-hydroxyvitamin-D3 / (5E,10Z)-19-fl...

8107.61

20437.25

5-(hydroxymethyl)- 2-Furancarboxylic acid

20401.75

21653.93

5-(hydroxymethyl)- 2-Furancarboxylic acid + 5.278392

30041.75

26373.14

5-(hydroxymethyl)- 2-Furancarboxylic acid + 5.4691124

11319.00

13444.18

5-Hydroxypyrazinamide

10862.00

6957.07

5-Methylcytidine

24373.54

22696.89

5-Methylthioribose

113603.14

88231.82

5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB]

47256.39

25675.93

5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB] + 1.9546849

6831.46

3702.82

5-O-Methylvisamminol

1368.18

4755.11

5-oxo-7-octenoic acid

4172.93

8948.43

5Z,8Z-tetradecadienoic acid

72234.71

137883.25

6-[3]-ladderane-1-hexanol

19036.46

27129.68

6,9,12-hexadecatrienoic acid

127124.43

179625.71

6alpha-Hydroxycastasterone

335137.32

346511.36

6-Dimethylaminopurine

10198.86

11418.71

6-Formylindolo [3,2-B] carbazole

17463.14

17599.46

6-hydroxy-2-hexynoic acid

21282.21

681.82

6^-Hydroxysiphonaxanthin ester/ 6^-Hydroxysiphonaxanthin dod...

16747.46

17800.68

6-methyltetrahydropterin

18477.75

3632.86

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

5513.75

4188.54

7,12-Dioxo-5beta-cholan-24-oic Acid + 1.1811479

5066.32

5667.68

7,8-dihydroxy stearic acid

16846.04

27207.75

7-Aminoclonazepam

271578.82

70929.86

7-Hydroxymethotrexate

17611.93

11357.32

8,11,14-nonadecatriynoic acid

21453.79

11350.64

8-Amino-7-oxononanoate

10178.04

25128.25

8-Amino-7-oxononanoate + 1.2685084

6813.43

11135.18

8-Amino-7-oxononanoate + 7.30499

14553.14

11393.14

8-Amino Caprylic acid

10950.00

9607.07

8-methoxy-13-hydroxy-9,11-octadecadienoic acid

42027.57

45044.14

8R-hydroxy-9Z-octadecenoic acid

461979.11

582665.61

8R-hydroxy-9Z-octadecenoic acid + 1.1166265

13536.46

8970.07

9,12,14-octadecatrienoic acid

328565.11

499280.93

9,13-dihydroxy-11-octadecenoic acid

16595.46

41229.21

9-amino-nonanoic acid

5190.39

22297.54

9-amino-nonanoic acid + 4.460704

5118.82

6101.07

9-lauroleic acid

58237.32

71773.96

ACECLIDINE

16234.14

44098.82

Acenocoumarol

25362.11

26770.14

Acetoacetic acid

3743.07

6021.93

Acetoacetic acid + 2.6840415

2059.43

5166.61

Acetoacetic acid + 7.57222

59015.43

61048.18

Acetoin

15445.54

12400.79

Acetoin + 1.6106687

71110.93

68036.18

Acipimox

106845.96

68049.32

Adenine

28926.04

47666.04

Allocortol

17677.25

15433.50

alpha-Hydroxymetoprolol

10016.29

11894.86

alpha-Ketopantoic acid

2626.21

3135.71

Anandamide (20:5, n-3)

4170.54

2211.39

ANISOMYCIN

6696.11

5796.18

ARECOLINE

4289.57

4664.43

Arginine

4157.14

9021.89

Asn Phe Ala

3316.89

2897.75

Benorilate

7672.86

10554.64

Benserazide

4532.11

8794.43

Benzene

1543.07

4906.71

BERGENIN

7623.00

89.39

beta-Alanine

13771.89

17411.93

beta-Alanine + 6.861986

12168.21

10682.64

beta-vinyl acrylic acid

10039.89

20701.57

beta-vinyl acrylic acid + 2.6553457

11804.07

17537.82

beta-vinyl acrylic acid + 2.7240262

1164.86

9240.96

Bilirubin

2648638.71

2030853.29

Bilirubin + 3.964413

7034.64

9866.46

Biliverdin IX

172248.32

325301.36

Biliverdin IX + 1.6432531

126804.32

73355.86

Biliverdin IX + 5.3967257

2325.46

3713.07

Bis (2-hydroxypropyl) amine

1101697.00

1383688.75

Bis (2-hydroxypropyl) amine + 5.2407393

434783.04

686518.57

Bis (2-hydroxypropyl) amine + 5.448429

63299.75

104545.18

Bis (2-hydroxypropyl) amine + 5.5734115

532967.25

746307.39

Bis (2-hydroxypropyl) amine + 5.6669173

235017.43

293729.61

(+)-Bornane-2,5-dione

10075.89

11005.79

Brassinolide

10705.14

7832.71

BUFEXAMAC

7396.82

8289.29

Buprenorphine

12049.36

9619.64

Buprenorphine + 6.549572

223917.86

162479.29

B-ureidoisobutyric acid

2760.07

3542.43

Cadaverine

24866.54

16934.68

Caffeine

311821.61

343842.25

Calcipotriene

4432.14

2772.00

Capryloylglycine

5809.86

9093.25

Carbaryl

38718.79

41806.75

Carboxyibuprofen

7838.43

2176.21

CARYLOPHYLLENE OXIDE

10140.21

11674.79

cefamandole nafate

12810.11

934.04

cefamandole nafate + 2.0600944

2561.82

1.00

Chloramphenicol alcohol

46063.79

40473.61

Chlortetracycline

765.68

2927.75

ciclopirox

7282.21

7692.32

Creatine

208645.43

216058.18

Creatinine

12299.64

8153.54

Creatinine + 3.992575

20519951.39

19535248.50

Creatinine + 4.191031

294340.43

51711.21

Crotonic acid

37638.54

63274.29

cyclohexylammonium

150813.11

119045.71

cyclohexylammonium + 4.572306

36096.64

46825.54

cyclohexylammonium + 4.9269075

44101.00

78051.86

cyclohexylammonium + 5.1955566

26421.79

18982.07

Cys Asn Thr

28731.86

30775.43

Cytosine

8502.18

4651.36

Cytosine + 3.4042628

45845.93

20830.25

Cytosine + 3.9254932

8438.61

7095.71

desmethylnortriptyline glucuronide

2255.54

3133.86

D-Glucose

97473.93

156876.82

D-Glucose + 2.726834

228166.36

205975.86

Diacetyl

10450.93

10077.82

Diacetyl + 1.5359212

2754.18

9795.00

Diacetyl + 2.5729017

47747.96

64868.00

Diazepam

95185.89

15577.68

Diethanolamine

27696.54

23695.68

Diethanolamine + 5.4235935

23652.96

26250.39

Diethanolamine + 5.6023684

30396.89

32578.32

Diethanolamine + 5.6117415

12787.82

14182.89

Diethanolamine + 5.770817

82002.04

95994.00

Dihydrocodeine-6-glucuronide

2199.43

2427.36

Dihydroxylycopene/ OH-Rhodopin

28638.61

26418.96

Dimethylglycine

9251.68

10531.39

dimethyl sulfoxide

5712.82

7942.89

Dinorpromazine

32198.71

28182.21

dirithromycin

4876.43

2794.14

Distearyl phosphatidyl ethanolamine

7695.54

1869.93

DL-2-Aminooctanoic acid

776557.68

873178.54

D-Leucic acid

9738.50

7356.86

D-Leucic acid + 1.7634912

7398.21

8146.11

dodecanamide

11028.11

12314.21

(E)-2-Methylglutaconic acid

507252.00

915458.18

(E)-2-Methylglutaconic acid + 2.7002208

518453.71

723650.54

(E)-2-Methylglutaconic acid + 2.7561738

8734.71

160133.32

(E)-2-Methylglutaconic acid + 7.117085

36453.61

35414.32

Ecgonine

3924.82

8922.32

Ecgonine + 6.5281243

65277.46

57309.57

Eicosanedioic acid

8451.14

6957.00

epsilon-Caprolactam

358766.39

347561.54

epsilon-Caprolactam + 1.5566033

18944.82

25805.54

Erythromycin

18555.89

25680.07

Ethanolamine phosphate (Phosphoethanolamine)

6244.43

17483.18

Ethosuximide

2474.46

4172.96

Ethosuximide + 4.8916454

38705.43

6916.18

Ethosuximide + 5.3117914

7185.46

12902.39

Ethosuximide + 5.762143

4737.07

1128.14

FENDILINE

9215.36

7652.14

Fexofenadine

44654.29

51262.57

Gabapentin

12650.68

9572.11

GABOXADOL

4845.57

6796.75

Gemeprost

26622.21

30374.39

Gemeprost + 6.1370444

2295.21

2302.14

Glc-GP(18:0/20:4(5Z,8Z,11Z,14Z))

9935.89

8716.14

Glucosamine

248495.64

321449.50

Glucosamine + 4.094891

842.11

10563.57

Glu Cys Tyr

3175.11

3541.96

Glutaral (Glutaraldehyde)

10159.86

12755.14

Glutaral (Glutaraldehyde) + 1.3851916

2610.39

3672.64

Glutaral (Glutaraldehyde) + 6.6251254

9080.36

10677.71

glyceraldehyde

38883.82

68056.43

Glycoursodeoxycholic acid

21436.61

30649.43

Gly Glu

14130.79

101381.46

Gly Gly Gly

8303.79

1.00

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

25228.14

11534.75

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

27906.61

17754.29

GPEtn(18:0/0:0)

80315.86

67386.14

GPEtn(18:0/18:3(9Z,12Z,15Z))[U]

21570.75

10812.36

GPEtn(18:0/20:4(5Z,8Z,11Z,14Z))[U]

21834.93

20197.71

GPEtn(18:1(11Z)/18:1(9Z))[U]

30504.32

65231.68

GPEtn(20:2(5Z,8Z)/18:0)[S]

118965.18

150152.25

GPEtn(22:0/20:1(11Z))

6363.96

5270.21

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

9394388.21

7173255.39

GPEtnNMe(18:1(9Z)/18:1(9Z))[U] + 5.188982

93423.43

138673.71

GPEtnNMe(18:1(9Z)/18:1(9Z))[U] + 5.253908

1710479.36

1736558.18

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

6212.39

20810.68

GPIns(16:0/16:0)

4655.32

4570.18

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

11167.75

8646.64

GPIns(16:0/18:1(9Z)) + 5.0012336

10699.07

4567.43

GPSer(16:0/20:0)

21647.93

29172.43

Guanidinosuccinic Acid

43556.32

77553.79

GUVACINE

3750.82

5640.43

Hippuric acid

246458.32

84472.25

His Asn Asp

21625.54

21213.82

HYDROLYSIS PRODUCT OF BUSSEIN

9766.00

7057.50

HYDROLYSIS PRODUCT OF BUSSEIN + 1.4087132

5740.86

10385.57

HYDROLYSIS PRODUCT OF BUSSEIN + 1.4680848

54544.93

26053.00

HYDROLYSIS PRODUCT OF BUSSEIN + 1.9674853

15373.75

7032.79

Hydroxyhydroquinone

102517.96

159667.00

Hydroxyhydroquinone + 2.6956372

123642.61

185171.25

Hydroxytinidazole glucuronide

1526.43

1589.82

Hypoxanthine

744269.57

602123.79

Hypoxanthine + 2.7262764

42594.79

73566.71

Hypoxanthine + 2.8479283

209909.89

197968.07

Ile Ala

13030.75

11680.18

INDOLE-3-CARBINOL

20467.46

16856.14

Indole-3-ethanol

11947.89

7206.32

Indole-3-ethanol + 5.098097

20696.54

35742.14

Indole-3-ethanol + 6.3566046

6496.25

14950.46

Indole-3-ethanol + 6.4458528

10670.79

20467.29

Indoleacrylic acid

19265.43

22944.89

Indoleacrylic acid + 5.5371394

306615.86

299969.57

Indospicine

6212.57

9522.39

Indoxylsulfuric acid

6050.21

2578.21

Isobutyrylglycine

5850.79

8856.79

Isoleucine

15976.64

17538.61

Isoleucine + 4.312832

3568.07

5159.96

Isoleucine + 6.546938

1933.14

1624.18

ISOLIQUIRITIGENIN

5238.71

5998.04

Isoniazid

9010.46

9301.82

ISOPIMPINELLIN

12618.50

14746.57

Isoquinoline

12303.68

8447.54

Isoquinoline + 3.7221823

8207.32

900.29

ISOSAFROLE

5589.93

3374.57

Ivermectin B1a

4771.89

6785.75

KOBUSONE

105489.43

90899.29

Kynurenine

3885.29

2466.32

L-2-Aminoadipic acid

4593.39

10283.89

L-4-Hydroxy-3-methoxy-a-methylphenylalanine

8343.64

491.43

L-4-Hydroxy-3-methoxy-a-methylphenylalanine + 2.0514681

3316.07

1.00

Lactic acid

65914.11

48874.86

L-Alanine n-butyl ester

2379.79

3147.89

L-Alanine n-butyl ester + 7.122861

330518.57

332702.14

Lamivudine

12040.71

2899.82

Lanthionine ketimine

3380.50

7468.93

Leucine

404876.79

820684.18

Leucine + 1.5093799

6096.32

8152.18

Leucine + 6.6482687

10025.64

17016.25

Leu His Cys

15066.96

1.00

Leupeptin

15144.39

13436.07

Leu Pro

71369.96

79928.25

Leu Pro + 7.9430532

91719.36

94103.64

LEVULINIC ACID, 3-BENZYLIDENYL-

9736.57

8486.75

L-Fucose

2690.43

1.00

L-gamma-Cyano-gamma-aminobutyric acid

16510.61

12003.46

L-Glutamic acid dibutyl ester

64335.25

54135.93

L-Glutamic acid n-butyl ester

2410605.86

2557503.57

Limonene-1,2-epoxide

19967.75

19844.36

Limonene-1,2-epoxide + 1.2240425

6741.64

17734.64

Linoleamide

2833.32

35900.96

Linolenoyl lysolecithin

537421.04

783904.25

LOMATIN

5200.14

3573.68

Lys Asn Pro

7860.25

5304.00

Lys Asn Pro + 5.9515862

1643.71

3673.68

Lys Gln Ile

61123.00

33086.25

Lys His Met

2595291.21

2549333.64

Lys Leu Ser

41425.07

52606.11

Lys Trp Pro

19389.61

19822.96

Lys Val Leu

2062.36

1707.21

Lyxosylamine

1776.43

3340.00

MELOXICAM

8502.32

11387.57

Met Glu Cys

2205.14

8530.46

Methionine

40944.96

54713.32

Methylglyoxal

26649.79

23929.86

Methylglyoxal + 0.99377394

1958.57

3199.00

Methylglyoxal + 2.6880658

14586.00

24154.61

Metoprolol acid

4825.07

9278.43

Mono-N-depropylprobenecid

6345.93

11337.50

Myricetin

6885.46

7997.50

N1-Acetylspermidine

5014.29

6873.93

N-Acetyl-9-O-lactoylneuraminic acid

1.00

3674.14

N-Acetylarylamine

9369.50

9166.79

N-Acetyltranexamic acid

13329.54

12735.43

N-Acryloylglycine

10241.54

13192.39

Nadolol

143251.68

199780.75

Nalorphine

80351.00

76923.96

N-Deacetylketoconazole

3558.57

3209.18

N-Didesethylquinagolide glucuronide

2701.89

6483.11

N-Didesethylquinagolide sulfate

7603.25

9222.29

Netilmicin

57528.07

24798.54

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

36202.46

51199.25

n-Hexanoic Acid

12813.71

12680.11

N-HISTIDYL-2-AMINONAPHTHALENE (betaNA)

34617.68

38386.46

Niacinamide

59875.04

45629.36

Nitrosobenzene

2563.79

1154.43

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

166350.25

120314.46

N-Methyl-2-pyridone-5-carboxamide (Nudifloramide) + 1.932227...

230196.36

241278.04

n-methylnicotinamide

14230.64

8549.29

n-methylnicotinamide + 5.7782574

3722.14

2835.75

n-methylnicotinamide + 5.9732666

129887.79

95507.64

N,N-Didemethylchlorpromazine

105857.32

139554.39

N,N-HEXAMETHYLENEAMILORIDE

9252.07

4968.57

Norcodeine

1202560.64

1261406.82

Normeperidinic acid

5235.54

5640.64

n-Pentadecylamine

4467.79

10162.71

o-Hydroxyaniline

9898.21

16302.86

OLEANANOIC ACID ACETATE

10251.71

5899.86

Ophiobolin A

6931.61

8283.71

Oxprenolol

4567.64

10672.04

Oxymorphone

16985.29

10327.75

OXYQUINOLINE

5903.21

5003.00

OXYQUINOLINE + 1.1740991

13092.86

7826.50

OXYQUINOLINE + 5.5401073

6696.43

7291.71

p-Aminobenzoic acid

6000.11

4733.00

p-Aminobenzoic acid + 6.457855

1110.18

4757.43

p-Aminobenzoic acid + 6.608752

131745.50

74671.82

Pantothenic Acid

83627.68

43229.46

Paraxanthine

904703.54

596794.82

Paraxanthine + 3.9014282

1585.79

5486.29

p-Coumaric acid

43133.57

49161.54

pentanamide

23765.96

26408.50

PGI3

20990.96

31267.71

Phe Leu

10938.54

18659.86

Phenacetine

6174.39

4847.57

Phendimetrazine

3805.82

5721.46

Phenylalanine

176995.36

277929.04

Phenylethylamine

1835.96

2375.46

Phenylethylmalonamide (PEMA)

17821.54

27395.25

Phenylmethyl methyl ketone

14899.50

16376.43

Phosphoric acid

5208.32

5840.54

Phthalic acid Mono-2-ethylhexyl Ester

37516.39

37083.14

p-HYDROXYCINNAMALDEHYDE

140098.32

10176.36

Pilocarpine

4272.07

4031.82

Pinacidil

246131.50

240437.89

Pinacidil-N-Oxide

7463.50

7766.21

Podophyllotoxin (Podophyllum)

3247.04

4296.25

Poloxalene

2534.21

4541.79

Pro Arg Asp

43919.18

38957.57

Pro His

15278.68

15836.54

Pro His Gly

6910.11

12925.43

Proline

814317.11

968731.29

Propanoic acid, 2-hydroxy-3-[2-(2-propenyloxy)phenoxy]-

38689.32

45546.86

Proparacaine

4180.89

3382.57

Propionylglycine methyl ester

6700.07

8303.25

Propofol

14559.96

16574.57

Propoxyphene

1952.32

390.14

Pro Pro Leu

7396.96

8600.21

Pyrazinoic acid

14581.96

9957.46

Pyridine

7495.82

9459.39

Pyroglutamic acid

5990.71

7891.36

Pyroglutamic acid + 6.9008365

21544.36

26949.93

Quinone

10194.39

15190.32

Quinone + 2.690432

12674.04

21613.14

Rhodoxanthin

2053.11

3165.25

Ritodrine glucuronide

4372.75

4022.00

Ritodrine glucuronide 2

10931.54

8539.39

SAFROLE

6629.82

4933.25

Ser Pro Asn

5780.14

3305.96

stigmasta-7,22E,25-trien-3beta-ol

33551.82

59161.54

Succinic anhydride

2087.61

3848.07

Succinylacetone

5433.32

3690.61

Sulfaquinoxaline

5643.75

8338.14

Tacrolimus

6181.50

10671.89

Taurine

5607.82

6419.11

TEGASEROD

4972.00

8975.25

Terephthalic acid

8897.04

8688.68

Tetrahydrothiophene sulfoxide

3480.21

5781.39

TG(17:2(9Z,12Z)/18:0/22:3(10Z,13Z,16Z))[iso6]

4016.39

4991.75

TG(18:0/20:5(5Z,8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z))[iso6]

12587.46

14498.11

Tranexamic acid

29237.39

36773.29

Tranexamic acid + 6.6438603

93076.21

74229.82

Trihydroxycoprostanoic acid

192675.50

217219.64

Trimethylamine

7164.04

3636.29

Triparanol

25204.57

18690.68

Triparanol + 6.3799906

26583.71

19080.36

Triparanol + 6.662329

1654098.93

3047785.18

Triparanol + 7.607654

2748.18

3843.11

Trolamine

4359.14

4953.32

Trp Phe

2997.32

2132.11

Trp Trp His

8669.96

9430.54

Trp Tyr Tyr

23391.57

22781.25

Tylosin

30242.11

43100.18

Tyr Pro

20148.18

9521.36

Ubiquinone

23868.11

13764.00

Ubiquinone + 1.6377995

16096.86

15153.18

Uracil

47207.32

33532.57

Urea

1431597.50

631479.36

Urea + 1.9498616

1807.39

1946.75

Urea + 5.2478967

3116.68

3393.32

URETHANE

6475.18

3128.57

Uridine

19577.96

20543.50

Uridine + 2.1526797

373982.21

309305.57

Urocanic acid

23212.00

29550.39

Urocanic acid + 2.6179063

55949.29

64675.68

URSINIC ACID

13518.04

9023.50

VALERYL SALYCILATE

11892.14

3777.04

Valine

9027.96

9712.43

Valine + 6.5252156

5988671.00

8769889.68

Vidarabine

333780.50

565934.54

Vigabatrin

6662.57

6093.96

Vigabatrin + 3.9106317

12005.79

13024.36

Vigabatrin + 5.8527026

26708.71

22813.46

Vigabatrin + 6.230679

47662.71

75342.32

Data for ST000421

Factors:

F1	treatment:ND
F2	treatment:T1D poor glycemic control