Connection Report

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mummichog version: 0.10.3 r52:df75d0028792, using metabolic model MFN_1.10.2.

Top pathways

Pathways overlap_sizepathway_sizep-value (raw) p-value
Tryptophan metabolism 38560.009240.01905
Xenobiotics metabolism 35520.014890.01971
Alanine and Aspartate Metabolism 14170.008950.01992
Vitamin B3 (nicotinate and nicotinamide) metabolism 15190.013550.02055
Valine, leucine and isoleucine degradation 18240.016480.02065
Histidine metabolism 14180.021240.02191
Pyrimidine metabolism 24350.030920.022
Sialic acid metabolism 18250.030830.02262
Drug metabolism - other enzymes 15200.028570.02282
Pentose phosphate pathway 20310.102810.03225
TCA cycle 9120.089910.03715
Glycine, serine, alanine and threonine metabolism 26430.155350.03869
Arginine and Proline Metabolism 20320.144890.0389
Caffeine metabolism 8110.135730.04926

Top modules

module_1, p=0.01179, 57 metabolites
Hippurate; Hippuric acid; N-Benzoylglycine; Benzoylaminoacetic acid, 2-hydroxy-3-methoxy-17beta-estradiol, salsolinol 1-carboxylate, Epinine; Deoxyepinephrine, Peptide 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine; 2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine; EF-2 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine; Elongation factor 2 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine, Dopamine 3-O-sulfate, Methylarsonate; Methylarsonic acid, N-Methylserotonin, Didemethylcitalopram, 5-hydroxytryptophol, Peptide 2-(3-carboxy-3-aminopropyl)-L-histidine; 2-(3-Carboxy-3-aminopropyl)-L-histidine; EF-2 2-(3-carboxy-3-aminopropyl)-L-histidine; Elongation factor 2 2-(3-carboxy-3-aminopropyl)-L-histidine, 2-methoxy-17beta-estradiol, Dehydroascorbate; Dehydroascorbic acid; L-Dehydroascorbate; L-Dehydroascorbic acid, 5-Methoxyindoleacetate, Formyl-5-hydroxykynurenamine, Tryptamine; 3-(2-Aminoethyl)indole, 3-Methoxy-4-hydroxyphenylacetaldehyde, 3,4-Dihydroxymandelate, Thiopurine, Citalopram aldehyde, Phenethylamine; 2-Phenylethylamine; beta-Phenylethylamine; Phenylethylamine, 3-Methoxy-4-hydroxymandelate; Vanillylmandelic acid, 3-Methoxytyramine, N-Methyltryptamine; N-Methylindoleethylamine; 1-Methyl-2-(3-indolyl)ethylamine, N-methylsalsolinol, methyl indole-3-acetate, 5-Hydroxy-L-tryptophan, 4-Hydroxyphenylacetate; 4-Hydroxyphenylacetic acid, Sarcosine; N-Methylglycine, L-Tryptophan; Tryptophan; (S)-alpha-Amino-beta-(3-indolyl)-propionic acid, 5-methoxytryptophol, S-Adenosyl-L-methionine; S-Adenosylmethionine; AdoMet; SAM, 3,4-Dihydroxy-L-phenylalanine; L-Dopa; 3-Hydroxy-L-tyrosine; L-beta-(3,4-Dihydroxyphenyl)alanine; Levodopa; Dihydroxy-L-phenylalanine, 4-methoxy-17beta-estradiol, 4,8-Dihydroxyquinoline; Quinoline-4,8-diol, 3-Hydroxykynurenamine, 5-Hydroxyindoleacetate, 5-Hydroxyindoleacetaldehyde, 4,6-Dihydroxyquinoline; Quinoline-4,6-diol, 5-Hydroxykynurenamine, Demethylcitalopram, Indole-3-acetaldehyde; 2-(Indol-3-yl)acetaldehyde; Indoleacetaldehyde, Dehydroascorbate, Dopamine; 4-(2-Aminoethyl)-1,2-benzenediol; 4-(2-Aminoethyl)benzene-1,2-diol; 3,4-Dihydroxyphenethylamine; 2-(3,4-Dihydroxyphenyl)ethylamine, 3-(2-Aminoethyl)-1H-indol-5-ol; Serotonin; 5-Hydroxytryptamine; Enteramine, (-)-Salsolinol; 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (S)-; Salsolinol, D-Tryptophan, (-)-Salsoline, 3,4-Dihydroxyphenylacetaldehyde; Protocatechuatealdehyde, 4-Hydroxyphenylacetaldehyde; 2-(4-Hydroxyphenyl)acetaldehyde, Aminoacetone; 1-Amino-2-propanone, N-Methylhistamine; 1-Methylhistamine; 1-Methyl-4-(2-aminoethyl)imidazole; Ntau-Methylhistamine, N-Acetylserotonin; N-Acetyl-5-hydroxytryptamine, Creatine; alpha-Methylguanidino acetic acid; Methylglycocyamine, Methylglyoxal; Pyruvaldehyde; Pyruvic aldehyde; 2-Ketopropionaldehyde; 2-Oxopropanal, N4-Acetylaminobutanal, Indole-3-acetate; Indole-3-acetic acid; (Indol-3-yl)acetate; Indoleacetate; Indoleacetic acid
module_2, p=0.01678, 57 metabolites
Deoxyribose; 2-Deoxy-D-erythro-pentose; Thyminose; 2-Deoxy-D-ribose, dTMP; Thymidine 5'-phosphate; Deoxythymidine 5'-phosphate; Thymidylic acid; 5'-Thymidylic acid; Thymidine monophosphate; Deoxythymidylic acid; Thymidylate, D-Glucosamine; Chitosamine; 2-Amino-2-deoxy-D-glucose, dGDP; 2'-Deoxyguanosine 5'-diphosphate, N-Ribosylnicotinamide; 1-(beta-D-Ribofuranosyl)nicotinamide, L-Arginine; (S)-2-Amino-5-guanidinovaleric acid, IDP; Inosine 5'-diphosphate; Inosine diphosphate, GMP; Guanosine 5'-phosphate; Guanosine monophosphate; Guanosine 5'-monophosphate; Guanylic acid, 3',5'-Cyclic GMP; Guanosine 3',5'-cyclic monophosphate; Guanosine 3',5'-cyclic phosphate; Cyclic GMP; cGMP, 5-Deoxyribose-1-phosphate; 5-Deoxy-alpha-D-ribose-1-phosphate, 5'-Deoxy-5-fluorocytidine, 5-Fluorouridine monophosphate, 1-Methylnicotinamide, D-Ribose, 6-Thioxanthine 5'-monophosphate, alpha-D-Ribose 1-phosphate; Ribose 1-phosphate; D-Ribose 1-phosphate, Iminoerythrose 4-phosphate; Imino-D-erythrose 4-phosphate, 1-(5-Phospho-D-ribosyl)-ATP; Phosphoribosyl-ATP; N1-(5-Phospho-D-ribosyl)-ATP; 1-(5-Phosphoribosyl)-ATP, Purine, 6-Methylthiopurine 5'-monophosphate ribonucleotide; 6-Methylthioinosine-5'-monophosphate, 6-Methylmercaptopurine, CMP; Cytidine-5'-monophosphate; Cytidylic acid, Xanthosine 5'-phosphate; Xanthylic acid; XMP; (9-D-Ribosylxanthine)-5'-phosphate, Deoxyguanosine; 2'-Deoxyguanosine, Aminofructose 6-phosphate; Amino-D-fructose 6-phosphate, Adenosine, D-Fructose; Levulose; Fruit sugar; D-arabino-Hexulose, Deoxycytidine; 2'-Deoxycytidine, Nicotinate D-ribonucleoside, D-Ribose 5-phosphate; Ribose 5-phosphate, 6-Mercaptopurin; Mercaptopurine, Thioguanine, Nicotinamide D-ribonucleotide; NMN; Nicotinamide mononucleotide; Nicotinamide ribonucleotide; Nicotinamide nucleotide; beta-Nicotinamide D-ribonucleotide; beta-Nicotinamide ribonucleotide; beta-Nicotinamide mononucleotide, Nicotinamide; Nicotinic acid amide; Niacinamide; Vitamin PP, 1-Methylnicotinamide, 5-Phospho-alpha-D-ribose 1-diphosphate; 5-Phosphoribosyl diphosphate; 5-Phosphoribosyl 1-pyrophosphate; PRPP, D-Glucosamine 6-phosphate; D-Glucosamine phosphate, Phosphoenolpyruvate; Phosphoenolpyruvic acid; PEP, L-Glutamine; L-2-Aminoglutaramic acid, 5-Fluorodeoxyuridine; Floxuridine, alpha-D-Ribose 5-phosphate, Uridine, N-Acetyl-D-galactosamine; N-Acetyl-D-chondrosamine; 2-Acetamido-2-deoxy-D-galactose, 5-Fluorodeoxyuridine monophosphate, 5-Fluorouridine, Xanthosine, alpha-D-Ribose 1-phosphate, Nicotinate D-ribonucleotide; beta-Nicotinate D-ribonucleotide; Nicotinate ribonucleotide; Nicotinic acid ribonucleotide, Deoxyuridine; 2-Deoxyuridine; 2'-Deoxyuridine, Guanosine, 6-Thioinosine 5'-monophosphate; 9-(5-Phospho-1-ribofuranosyl)-6-mercaptopurine, 2-Deoxy-D-ribose 1-phosphate; 2-Deoxy-alpha-D-ribose 1-phosphate, 2-Deoxy-D-ribose 5-phosphate, 5'-Deoxy-5-fluorouridine; Doxifluridine, Sorbitol 6-phosphate; D-Sorbitol 6-phosphate; D-Glucitol 6-phosphate, dADP; 2'-Deoxyadenosine 5'-diphosphate, D-Hexose
module_3, p=0.0479, 67 metabolites
D-Mannose; Mannose; Seminose; Carubinose, (1S,2R)-Naphthalene 1,2-oxide; (1S,2R)-Naphthalene epoxide, (1R,2S)-Naphthalene 1,2-oxide; (1R,2S)-Naphthalene epoxide, D-Galactose, trans-3-Chloro-2-propene-1-ol, (R)-glycerol 1-acetate, Benzpyrene; Benzo[a]pyrene, 1-Hydroxymethylnaphthalene; 1-Naphthalenemethanol, 1,2-Dihydronaphthalene-1,2-diol, Epimelibiose, beta-D-Gal-(1->4)-D-Glc, Melibiose; 6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose; D-Gal-alpha1->6D-Glucose, 2-Phenyl-1,3-propanediol monocarbamate, Isomaltose; Brachiose, sn-glycero-3-Phospho-1-inositol; 1-(sn-glycero-3-Phospho)-1D-myo-inositol, 3-Ketolactose, Naphthalene, Benzo[a]pyrene-7,8-oxide; Benzo[a]pyrene-7,8-epoxide, Trichloroacetate, Glutathione episulfonium ion, 5-Phenyl-1,3-oxazinane-2,4-dione, , 2-Bromoacetaldehyde, Maltohexaose, alpha,alpha-Trehalose; alpha,alpha'-Trehalose; Trehalose, 3-Keto-beta-D-galactose, D-Glucono-1,5-lactone; Gluconic lactone; Gluconic acid lactone; 1,5-Gluconolactone; delta-Gluconolactone; D-Gluconolactone; Gluconolactone, Benzo[a]pyrene-4,5-oxide; Benzo[a]pyrene-4,5-epoxide, 2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine; Dihydroneopterin, sn-Glycerol 3-phosphate; Glycerophosphoric acid; D-Glycerol 1-phosphate; Glycerol-3-phosphate, 2-Naphthaldehyde; 2-Naphthalenecarboxaldehyde, Choline; Bilineurine, cis-3-Chloro-2-propene-1-ol, Glycerol; Glycerin; 1,2,3-Trihydroxypropane; 1,2,3-Propanetriol, Aldophosphamide, Carboxyphosphamide; Carboxycyclophosphamide, D-Glucose; Grape sugar; Dextrose, myo-Inositol; D-myo-Inositol; 1D-myo-Inositol; L-myo-Inositol; 1L-myo-Inositol; meso-Inositol; Inositol; Dambose; Cyclohexitol; Meat sugar; Bios I, 1-Naphthaldehyde; 1-Formylnaphthalene, Galactan, Amylose; Amylose chain; (1,4-alpha-D-Glucosyl)n; (1,4-alpha-D-Glucosyl)n+1; (1,4-alpha-D-Glucosyl)n-1; 4-{(1,4)-alpha-D-Glucosyl}(n-1)-D-glucose; 1,4-alpha-D-Glucan, (2-Naphthyl)methanol; 2-Naphthalenemethanol; 2-Hydroxymethylnaphthalene, Acetylcholine; O-Acetylcholine, Sphingosine; Sphingenine; Sphingoid; Sphing-4-enine, 3,4-Dihydroxyphenylethyleneglycol, cis-Stilbene oxide, sn-glycero-3-Phosphoethanolamine; Glycerophosphoethanolamine, beta-D-Fructose; beta-Fruit sugar; beta-D-arabino-Hexulose; beta-Levulose; Fructose, Lactose; 1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose; Milk sugar; alpha-Lactose; Anhydrous lactose, 1-alpha-D-Galactosyl-myo-inositol; 1-O-alpha-D-Galactosyl-D-myo-inositol; Galactinol, beta-D-Glucose, S-(1,2-Dichlorovinyl)glutathione; DCVG, 1-Nitronaphthalene-5,6-oxide, Benzo[a]pyrene-7,8-diol; Benzo[a]pyrene-7,8-dihydrodiol, alpha-D-Glucose, Sucrose; Cane sugar; Saccharose; 1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside, Trichloroethanol; 2,2,2-Trichloroethanol, 1-Nitronaphthalene-7,8-oxide, Ethanol; Ethyl alcohol; Methylcarbinol; Dehydrated ethanol, Maltose; Malt sugar; 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose, alpha-Maltose; alpha-Malt sugar, Galactose, beta-Naphthol; 2-Naphthol, Cellobiose; 1-beta-D-Glucopyranosyl-4-D-glucopyranose, , 1-Nitronaphthalene, D-Xylose; Wood sugar

Top metabolite predictions

Compound_ID name(input_mz)evidence_score(match_form)MW(mz_diff) all_possibles
C11150 Trichloroacetate2161.9042
164.908500M(Cl37)+H[1+]-0.000200
164.908500M(S34)+H[1+]0.001200
C00386 Carnosine; Nalpha-(beta-alanyl)-L-histidine2226.1066
295.101000M+HCOONa[1+]-0.000300
143.153700M-HCOOK+H[1+]0.001100
295.101100M+HCOONa[1+]-0.000200
C05130 Imidazole-4-acetaldehyde; Imidazole acetaldehyde3110.048
149.011500M+K[1+]0.000700
149.011600M+K[1+]0.000800
129.065500M+H2O+H[1+]-0.000400
129.065300M+H2O+H[1+]-0.000600
C14852 Benzo[a]pyrene-7,8-diol; Benzo[a]pyrene-7,8-dihydrodiol4286.0994
241.101000M-HCOOH+H[1+]-0.000300
144.056800M+2H[2+]-0.000200
241.101500M-HCOOH+H[1+]0.000200
C16614 6-Methylmercaptopurine7166.0313
189.019700M+Na[1+]-0.000900
169.035100M(S34)+H[1+]0.000700
169.034900M(S34)+H[1+]0.000500
169.034900M(Cl37)+H[1+]-0.000900
169.035000M(Cl37)+H[1+]-0.000800
169.035100M(Cl37)+H[1+]-0.000700
169.035000M(S34)+H[1+]0.000600
150.013100M-NH3+H[1+]0.001000
131.018500M-H4O2+H[1+]0.001100
C05638 5-Hydroxykynurenamine5180.0899C05636, C05638
137.107100M-CO2+H[1+]-0.000300
203.081200M+Na[1+]0.002000
239.057700M+NaCl[1+]0.001900
137.106800M-CO2+H[1+]-0.000600
CE1918 5-hydroxytryptophol8177.079
132.080300M-HCOOH+H[1+]-0.000600
200.067700M+Na[1+]-0.000600
179.089600M(C13)+H[1+]-0.000100
142.064800M-H4O2+H[1+]-0.000300
160.075300M-H2O+H[1+]-0.000400
C00398 Tryptamine; 3-(2-Aminoethyl)indole3160.1
144.080400M-NH3+H[1+]-0.000400
162.111600M(C13)+H[1+]0.000900
C01996 Acetylcholine; O-Acetylcholine6146.1181
205.085100M+NaCl[1+]0.001100
146.117000M[1+]-0.001100
146.117100M[1+]-0.001000
C16365 5-Acetylamino-6-formylamino-3-methyluracil; AFMU8226.0702
228.082100M(C13)+H[1+]0.001200
227.078700M+H[1+]0.001200
159.091100M-HCOONa+H[1+]0.001000
C04582 S-Methyl-5-thio-D-ribulose 1-phosphate2260.012C04582, C04188
329.003900M+HCOONa[1+]-0.002800
215.015500M-HCOOH+H[1+]0.001600
215.015700M-HCOOH+H[1+]0.001800
C00114 Choline; Bilineurine8104.1075
143.070100M+K[1+]-0.000200
163.074600M+NaCl[1+]0.001200
104.106500M[1+]-0.001000
143.070000M+K[1+]-0.000300
C01225 sn-glycero-3-Phospho-1-inositol; 1-(sn-glycero-3-Phospho)-1D-myo-inositol2334.0665
263.055300M-C3H4O2+H[1+]0.002600
337.073800M(Cl37)+H[1+]0.002800
C16618 6-Thioxanthine 5'-monophosphate20380.0192
381.024600M+H[1+]-0.001900
353.034600M-CO+H[1+]0.003100
381.024700M+H[1+]-0.001800
438.983600M+NaCl[1+]-0.001500
449.011900M+HCOONa[1+]-0.002000
403.006800M+Na[1+]-0.001700
382.028100M(C13)+H[1+]-0.001800
191.017300M+2H[2+]0.000400
297.068000M-HCOOK+H[1+]0.002800
403.006500M+Na[1+]-0.002000
418.980700M+K[1+]-0.001300
438.983400M+NaCl[1+]-0.001700
337.035200M-CO2+H[1+]-0.001500
C16608 Demethylcitalopram3310.1481
313.154500M(Cl37)+H[1+]0.001900
293.142800M-H2O+H[1+]-0.002000
275.133400M-H4O2+H[1+]-0.000800
C15587 Purine4120.0436
143.033600M+Na[1+]0.000700
189.036400M+HCOONa[1+]-0.001900
CE6205 5-methoxytryptophol2191.0946
120.080300M-C3H4O2+H[1+]-0.000500
174.091100M-H2O+H[1+]-0.000200
C00077 L-Ornithine; (S)-2,5-Diaminovaleric acid; (S)-2,5-Diaminopentanoic acid; (S)-2,5-Diaminopentanoate9132.0899
133.096600M+H[1+]-0.000600
155.078400M+Na[1+]-0.000800
116.070000M-NH3+H[1+]-0.000700
C00671 (S)-3-Methyl-2-oxopentanoic acid18130.063C00233, C03465, C00671
153.051800M+Na[1+]-0.000500
130.064300M[1+]0.001300
131.070100M+H[1+]-0.000200
103.075100M-CO+H[1+]-0.000200
103.074900M-CO+H[1+]-0.000400
85.064500M-HCOOH+H[1+]-0.000400
95.048800M-H4O2+H[1+]-0.000300
87.080100M-CO2+H[1+]-0.000400
113.059500M-H2O+H[1+]-0.000200
C04874 2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine; Dihydroneopterin3255.0968
258.099900M(S34)+H[1+]0.000000
258.099900M(Cl37)+H[1+]-0.001400
239.075300M-NH3+H[1+]-0.002300
C00026 2-Oxoglutarate; Oxoglutaric acid; 2-Ketoglutaric acid; alpha-Ketoglutaric acid9146.0215
147.028400M+H[1+]-0.000400
129.017800M-H2O+H[1+]-0.000400
215.015500M+HCOONa[1+]-0.000700
230.989500M+HCOOK[1+]-0.000600
215.015700M+HCOONa[1+]-0.000500
103.038600M-CO2+H[1+]-0.000400
147.028500M+H[1+]-0.000300
129.018000M-H2O+H[1+]-0.000200
C04646 6-Thioinosine 5'-monophosphate; 9-(5-Phospho-1-ribofuranosyl)-6-mercaptopurine4364.0243
367.029900M(S34)+H[1+]0.002500
367.029900M(Cl37)+H[1+]0.001100
297.044900M-HCOONa+H[1+]0.000700
337.035200M-CO+H[1+]-0.001400
C00942 3',5'-Cyclic GMP; Guanosine 3',5'-cyclic monophosphate; Guanosine 3',5'-cyclic phosphate; Cyclic GMP; cGMP2345.0474
404.010100M+NaCl[1+]-0.003200
278.069700M-HCOONa+H[1+]0.002400
C16634 5-Fluorouridine monophosphate3342.0264
275.047600M-HCOONa+H[1+]0.001300
361.047300M+H2O+H[1+]0.003000
299.042300M-CO2+H[1+]-0.001600
C12739 5'-Deoxy-5-fluorouridine5246.0652C12739, C11736
203.081200M-CO2+H[1+]-0.001500
135.031600M+H+Na[2+]0.000700
229.060900M-H2O+H[1+]-0.001000
315.058300M+HCOONa[1+]-0.001600
C00042 Succinate4118.0266C02170, C00042
141.015200M+Na[1+]-0.000700
137.045300M+H2O+H[1+]0.000800
C03150 N-Ribosylnicotinamide; 1-(beta-D-Ribofuranosyl)nicotinamide2255.0981
220.085300M-H4O2+H[1+]0.001100
258.099900M(S34)+H[1+]-0.001300
CE0520 (R)-glycerol 1-acetate3134.0579C01801, CE0520
219.025500M+HCOOK[1+]-0.001000
203.051700M+HCOONa[1+]-0.000900
107.069700M-CO+H[1+]-0.000500
203.052100M+HCOONa[1+]-0.000500
203.052200M+HCOONa[1+]-0.000400
C00442 alpha-D-Ribose 1-phosphate2230.0191
163.038600M-HCOONa+H[1+]-0.000400
163.038300M-HCOONa+H[1+]-0.000700
163.038700M-HCOONa+H[1+]-0.000300
203.031700M-CO+H[1+]0.000300
163.038800M-HCOONa+H[1+]-0.000200
C03824 2-Aminomuconate semialdehyde; 2-Aminomuconate 6-semialdehyde4141.0426
160.059800M+H2O+H[1+]-0.000700
160.059700M+H2O+H[1+]-0.000800
114.054700M-CO+H[1+]-0.000200
143.053400M(C13)+H[1+]0.000100
C00620 alpha-D-Ribose 1-phosphate2230.0192C01101, C00231, C00117, C00199, C00620, C03736
163.038300M-HCOONa+H[1+]-0.000800
203.031700M-CO+H[1+]0.000200
163.038800M-HCOONa+H[1+]-0.000300
163.038700M-HCOONa+H[1+]-0.000400
163.038600M-HCOONa+H[1+]-0.000500
C14873 4165.9936
168.997300M(Cl37)+H[1+]-0.000800
168.995200M(S34)+H[1+]-0.001500
168.997300M(S34)+H[1+]0.000600
204.956300M+K[1+]-0.000100
C14798 3307.0878C14797, C14796, C14798
240.108600M-HCOONa+H[1+]0.000900
236.072700M-C3H4O2+H[1+]-0.001300
262.090400M-HCOOH+H[1+]0.000700
C00299 Uridine10244.0695
245.077100M+H[1+]0.000300
217.081400M-CO+H[1+]-0.000400
267.058000M+Na[1+]-0.000800
263.087800M+H2O+H[1+]0.000400
C00074 Phosphoenolpyruvate; Phosphoenolpyruvic acid; PEP4167.9824
85.028100M-HCOOK+H[1+]-0.000300
226.950400M+NaCl[1+]0.002100
132.969000M-H4O2+H[1+]0.000500
236.976200M+HCOONa[1+]-0.000900
C00064 L-Glutamine13146.0691C00064, C05100
169.057700M+Na[1+]-0.000700
149.074000M(Cl37)+H[1+]0.000400
130.049600M-NH3+H[1+]-0.000300
129.065500M-H2O+H[1+]-0.000300
130.049300M-NH3+H[1+]-0.000600
129.065300M-H2O+H[1+]-0.000500
130.049400M-NH3+H[1+]-0.000500
148.079300M(C13)+H[1+]-0.000500
147.075800M+H[1+]-0.000600
C16596 5-Phenyl-1,3-oxazinane-2,4-dione6191.0582C16596, C05635
146.059700M-HCOOH+H[1+]-0.000400
192.065200M+H[1+]-0.000300
146.059600M-HCOOH+H[1+]-0.000500
146.059800M-HCOOH+H[1+]-0.000300
C14868 S-(1,2-Dichlorovinyl)glutathione; DCVG2401.0215
439.986900M+K[1+]0.002600
C00078 L-Tryptophan15204.0899C00078, C00525
206.099800M(C13)+H[1+]-0.000800
188.070300M-NH3+H[1+]-0.000400
243.052700M+K[1+]0.000000
159.091100M-HCOOH+H[1+]-0.000700
188.070000M-NH3+H[1+]-0.000700
205.096600M+H[1+]-0.000600
227.078700M+Na[1+]-0.000500
263.055300M+NaCl[1+]-0.000500
C07646 Carboxyphosphamide; Carboxycyclophosphamide11292.0146
225.033700M-HCOONa+H[1+]-0.000800
293.021000M+H[1+]-0.000900
275.995000M-NH3+H[1+]-0.000400
247.014700M-HCOOH+H[1+]-0.001800
147.013400M+2H[2+]-0.001200
C00049 L-Aspartate3133.0375C00402, C00049
106.049500M-CO+H[1+]-0.000300
88.039000M-HCOOH+H[1+]-0.000400
90.054500M-CO2+H[1+]-0.000500
C00119 5-Phospho-alpha-D-ribose 1-diphosphate; 5-Phosphoribosyl diphosphate; 5-Phosphoribosyl 1-pyrophosphate; PRPP2389.9518
318.936900M-C3H4O2+H[1+]-0.001100
458.941900M+HCOONa[1+]-0.004600
C06213 N-Methyltryptamine; N-Methylindoleethylamine; 1-Methyl-2-(3-indolyl)ethylamine5174.1157
175.122700M+H[1+]-0.000300
C07054 Isoniazid3137.0589
110.070900M-CO+H[1+]-0.000300
222.027200M+HCOOK[1+]-0.000300
156.076200M+H2O+H[1+]-0.000600
C01042 N-Acetyl-L-aspartate5175.0481
148.059900M-CO+H[1+]-0.000500
130.049600M-HCOOH+H[1+]-0.000400
132.064900M-CO2+H[1+]-0.000700
130.049400M-HCOOH+H[1+]-0.000600
177.060300M(C13)+H[1+]0.001500
130.049300M-HCOOH+H[1+]-0.000700
132.065000M-CO2+H[1+]-0.000600
C01096 Sorbitol 6-phosphate; D-Sorbitol 6-phosphate; D-Glucitol 6-phosphate12262.0454
179.089600M-HCOOK+H[1+]-0.001800
195.064100M-HCOONa+H[1+]-0.001200
265.052100M(Cl37)+H[1+]0.002200
217.046000M-HCOOH+H[1+]-0.001300
263.055300M+H[1+]0.002600
235.055800M-CO+H[1+]-0.001900
264.054300M(C13)+H[1+]-0.001800
C00327 L-Citrulline; 2-Amino-5-ureidovaleric acid; Citrulline13175.0957
159.075900M-NH3+H[1+]-0.000600
176.102300M+H[1+]-0.000700
158.091800M-H2O+H[1+]-0.000600
214.058200M+K[1+]-0.000300
198.084200M+Na[1+]-0.000800
194.114600M+H2O+H[1+]0.001000
C00322 2-Oxoadipate; 2-Oxoadipic acid4160.0372
143.033600M-H2O+H[1+]-0.000300
179.054500M+H2O+H[1+]-0.000600
163.038800M(S34)+H[1+]-0.001500
93.057100M-HCOONa+H[1+]0.000000
163.038700M(S34)+H[1+]-0.001600
C16609 Didemethylcitalopram7296.1325
299.137900M(S34)+H[1+]0.002300
229.154000M-HCOONa+H[1+]0.001600
149.074000M+2H[2+]0.000500
299.136900M(Cl37)+H[1+]-0.000100
299.137800M(Cl37)+H[1+]0.000800
299.137800M(S34)+H[1+]0.002200
299.136900M(S34)+H[1+]0.001300
299.137900M(Cl37)+H[1+]0.000900
315.149000M+H2O+H[1+]-0.001400
C05422 Dehydroascorbate8174.0164C00417, C00425, C05422
193.034000M+H2O+H[1+]-0.000300
175.023400M+H[1+]-0.000300
147.028400M-CO+H[1+]-0.000300
129.018000M-HCOOH+H[1+]-0.000300
147.028500M-CO+H[1+]-0.000200
129.017800M-HCOOH+H[1+]-0.000500
C05645 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate4223.0481
180.065100M-CO2+H[1+]-0.000500
225.059700M(C13)+H[1+]0.000900
188.034700M-H4O2+H[1+]0.000500
C02470 Xanthurenic acid; Xanthurenate4205.0375
188.034700M-H2O+H[1+]0.000500
207.049800M(C13)+H[1+]0.001600
189.019700M-NH3+H[1+]0.001400
CE2122 methyl indole-3-acetate13189.079
212.067000M+Na[1+]-0.001300
118.064900M-C3H4O2+H[1+]-0.000300
144.080400M-HCOOH+H[1+]-0.000500
190.085100M+H[1+]-0.001200
191.088500M(C13)+H[1+]-0.001200
118.064700M-C3H4O2+H[1+]-0.000500
172.074800M-H2O+H[1+]-0.000900
C04043 3,4-Dihydroxyphenylacetaldehyde7152.0473C00642, C04043
109.064500M-CO2+H[1+]-0.000300
88.021300M+H+Na[2+]-0.000600
107.048900M-HCOOH+H[1+]-0.000300
154.058100M(C13)+H[1+]0.000100
135.043700M-H2O+H[1+]-0.000300
C09642 (-)-Salsolinol; 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (S)-; Salsolinol2179.0946
144.080400M-H4O2+H[1+]-0.000300
163.074600M-NH3+H[1+]-0.000800
C00311 Isocitrate13192.027C00158, C00311
230.989500M+K[1+]-0.000300
175.023400M-H2O+H[1+]-0.000300
193.034000M+H[1+]-0.000300
250.991800M+NaCl[1+]-0.001100
215.015500M+Na[1+]-0.000800
215.015700M+Na[1+]-0.000600
147.028500M-HCOOH+H[1+]-0.000400
147.028400M-HCOOH+H[1+]-0.000500
C00390 Ubiquinol; QH2; CoQH211320.1988
321.209000M+H[1+]0.003000
320.196600M[1+]-0.002200
249.184100M-C3H4O2+H[1+]-0.000800
C05580 3,4-Dihydroxymandelate8184.0372
167.033600M-H2O+H[1+]-0.000300
185.044100M+H[1+]-0.000400
139.038200M-HCOOH+H[1+]-0.000900
117.057000M-HCOONa+H[1+]-0.000100
C14040 1-Nitronaphthalene5173.0477
146.059800M-CO+H[1+]-0.000200
130.064300M-CO2+H[1+]-0.000900
130.064800M-CO2+H[1+]-0.000400
146.059600M-CO+H[1+]-0.000400
146.059700M-CO+H[1+]-0.000300
192.065200M+H2O+H[1+]-0.000400
175.057100M(C13)+H[1+]-0.001300
130.064700M-CO2+H[1+]-0.000500
C00672 2-Deoxy-D-ribose 1-phosphate5214.0242C00672, C00673, C16637
237.012700M+Na[1+]-0.000800
131.070100M-HCOOK+H[1+]-0.000100
147.043700M-HCOONa+H[1+]-0.000400
C05936 N4-Acetylaminobutanal15129.079
152.067500M+Na[1+]-0.000800
86.096000M-CO2+H[1+]-0.000500
102.091000M-CO+H[1+]-0.000300
131.089100M(C13)+H[1+]-0.000600
130.085700M+H[1+]-0.000600
188.046500M+NaCl[1+]0.001600
130.085900M+H[1+]-0.000400
148.096300M+H2O+H[1+]-0.000600
113.059500M-NH3+H[1+]-0.000300
148.096400M+H2O+H[1+]-0.000500
148.096600M+H2O+H[1+]-0.000300
C00099 beta-Alanine1189.0477C00099, C00213, C00133, C00041
90.054500M+H[1+]-0.000500
148.014300M+NaCl[1+]0.000700
112.036500M+Na[1+]-0.000500
91.058000M(C13)+H[1+]-0.000400
C00637 Indole-3-acetaldehyde15159.0684C00637, C14789
159.069600M[1+]0.001200
160.075300M+H[1+]-0.000400
228.062800M+HCOONa[1+]-0.000300
132.080300M-CO+H[1+]-0.000400
161.080200M(C13)+H[1+]0.001100
161.078400M(C13)+H[1+]-0.000700
142.064800M-H2O+H[1+]-0.000300
159.069000M[1+]0.000600
C00270 N-Acetylneuraminate; N-Acetylneuraminic acid; 5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid; Neu5Ac3309.106
274.091100M-H4O2+H[1+]-0.001000
282.118800M-CO+H[1+]0.000500
266.121400M-CO2+H[1+]-0.002100
C16362 3,6,8-Trimethylallantoin4200.0909
202.100200M(C13)+H[1+]-0.001400
184.072500M-NH3+H[1+]0.000800
184.072400M-NH3+H[1+]0.000700
269.086900M+HCOONa[1+]0.001300
C00137 myo-Inositol16180.0634C01582, C00159, C02336, C00221, C00095, C00936, C00124, C00267, C00031, C00137, C00738
219.025500M+K[1+]-0.000700
180.065100M[1+]0.001700
163.059600M-H2O+H[1+]-0.000500
203.052100M+Na[1+]-0.000600
203.051700M+Na[1+]-0.001000
203.052200M+Na[1+]-0.000500
181.070200M+H[1+]-0.000500
C00329 D-Glucosamine; Chitosamine; 2-Amino-2-deoxy-D-glucose7179.0794
134.080500M-HCOOH+H[1+]-0.000800
180.087800M+H[1+]0.001100
163.059600M-NH3+H[1+]-0.000600
134.082400M-HCOOH+H[1+]0.001100
C05840 Iminoaspartate4131.0219C02362, C05840
215.988900M+HCOOK[1+]-0.001600
133.033900M(C13)+H[1+]0.001300
88.039000M-CO2+H[1+]-0.000400
C00645 N-Acetyl-D-mannosamine10221.0899C00140, C01132, C00645
244.078400M+Na[1+]-0.000800
240.108600M+H2O+H[1+]0.000800
224.096600M(Cl37)+H[1+]0.002200
221.091900M[1+]0.002000
221.091700M[1+]0.001800
C14790 14143.0735
145.083700M(C13)+H[1+]-0.000500
212.067000M+HCOONa[1+]-0.001200
143.072600M[1+]-0.000900
144.080400M+H[1+]-0.000400
127.053900M-NH3+H[1+]-0.000400
C00881 Deoxycytidine; 2'-Deoxycytidine5227.0906
230.095100M(S34)+H[1+]0.001400
230.095100M(Cl37)+H[1+]0.000000
156.076200M-C3H4O2+H[1+]-0.000600
77.038400M(C13)+3H[3+]-0.000100
115.054000M(C13)+2H[2+]-0.000300
C00429 5,6-Dihydrouracil; 2,4(1H,3H)-Pyrimidinedione, dihydro-; Dihydrouracile; Dihydrouracil; 5,6-Dihydro-2,4-dihydroxypyrimidine; Hydrouracil3114.0429
153.004500M+K[1+]-0.001200
133.060200M+H2O+H[1+]-0.000600
C00268 Dihydrobiopterin; 6,7-Dihydrobiopterin; Quinoid-dihydrobiopterin; (6R)-6-(L-erythro-1,2-Dihydroxypropyl)-7,8-dihydro-6H-pterin11239.1018
262.090400M+Na[1+]-0.000700
242.107300M(Cl37)+H[1+]0.001000
240.108600M+H[1+]-0.000500
278.064300M+K[1+]-0.000300
C14860 3129.9588
168.920500M+K[1+]-0.001100
148.975200M+H2O+H[1+]-0.001500
C05841 Nicotinate D-ribonucleoside2256.0821
185.067900M-C3H4O2+H[1+]-0.000400
315.050300M+NaCl[1+]0.002300
C14099 2-Naphthaldehyde2156.0575C14090, C14099
139.054200M-H2O+H[1+]0.000000
139.055300M-H2O+H[1+]0.001100
215.022500M+NaCl[1+]-0.000900
C00188 L-Threonine10119.0582C05519, C00188
142.046900M+Na[1+]-0.000600
120.065000M+H[1+]-0.000500
103.038600M-NH3+H[1+]-0.000400
102.054600M-H2O+H[1+]-0.000300
CE5068 2-methylglutaconic acid5142.0266
143.033600M+H[1+]-0.000300
C06373 beta-D-Gal-(1->4)-D-Glc6342.1162C05400, C05402, C01083, C00897, C00243, C00089, C00185, C01235, C06373, C00252, C00208
275.133400M-HCOONa+H[1+]-0.002700
411.108700M+HCOONa[1+]-0.002200
365.104600M+Na[1+]-0.000900
297.118000M-HCOOH+H[1+]-0.000100
C00906 5,6-Dihydrothymine; Dihydrothymine; 5,6-Dihydro-5-methyluracil11128.0586
151.047200M+Na[1+]-0.000700
129.065300M+H[1+]-0.000600
167.021500M+K[1+]0.000100
147.075800M+H2O+H[1+]-0.000700
129.065500M+H[1+]-0.000400
C00065 L-Serine; L-2-Amino-3-hydroxypropionic acid; L-3-Hydroxy-alanine; Serine9105.0426
106.049500M+H[1+]-0.000400
88.039000M-H2O+H[1+]-0.000300
128.031300M+Na[1+]-0.000600
C14089 1-Hydroxymethylnaphthalene2158.0732C14089, C02909
141.070900M-H2O+H[1+]0.001000
161.078400M(Cl37)+H[1+]0.000700
C14783 4158.0368C14783, C02617
161.040400M(S34)+H[1+]0.000500
115.054000M-CO2+H[1+]-0.000300
161.040400M(Cl37)+H[1+]-0.000900
131.048800M-CO+H[1+]-0.000300
C05576 3,4-Dihydroxyphenylethyleneglycol7170.0579
135.043700M-H4O2+H[1+]-0.000300
143.070100M-CO+H[1+]-0.000100
170.059400M[1+]0.001500
143.070000M-CO+H[1+]-0.000200
C05332 Phenethylamine; 2-Phenylethylamine; beta-Phenylethylamine; Phenylethylamine9121.0891
123.099600M(C13)+H[1+]-0.000200
190.085100M+HCOONa[1+]0.001300
122.096000M+H[1+]-0.000400
105.069400M-NH3+H[1+]-0.000500
C01888 Aminoacetone273.0528C05665, C01888
132.019400M+NaCl[1+]0.000700
142.046900M+HCOONa[1+]-0.000600
C05587 3-Methoxytyramine6167.0946C07453, C05587
190.085100M+Na[1+]0.001200
122.096000M-HCOOH+H[1+]-0.000500
132.080300M-H4O2+H[1+]-0.000400
151.074200M-NH3+H[1+]-0.001200
C14787 (1S,2R)-Naphthalene 1,2-oxide15144.0575C14787, C11713, C11714, C14786
117.069700M-CO+H[1+]-0.000100
145.064500M+H[1+]-0.000300
163.074600M+H2O+H[1+]-0.000800
147.062900M(Cl37)+H[1+]0.000900
144.056800M[1+]-0.000700
127.053900M-H2O+H[1+]-0.000300
203.022400M+NaCl[1+]-0.001000
C00361 dGDP8427.0294C00361, C00054
360.046300M-HCOONa+H[1+]-0.003000
360.046200M-HCOONa+H[1+]-0.003100
427.030000M[1+]0.000600
215.022500M(C13)+2H[2+]-0.001200
382.028100M-HCOOH+H[1+]-0.003200
C05634 5-Hydroxyindoleacetaldehyde14175.0633C05634, C00954
130.064300M-HCOOH+H[1+]-0.000900
130.064700M-HCOOH+H[1+]-0.000500
140.049200M-H4O2+H[1+]-0.000200
104.049200M-C3H4O2+H[1+]-0.000300
130.064800M-HCOOH+H[1+]-0.000400
176.070100M+H[1+]-0.000500
198.052100M+Na[1+]-0.000500
177.073600M(C13)+H[1+]-0.000400
132.080300M-CO2+H[1+]-0.000500
C16360 3196.0596C16360, C16356
265.052100M+HCOONa[1+]-0.002200
151.061200M-HCOOH+H[1+]-0.000300
179.054500M-H2O+H[1+]-0.001800
C00508 L-Ribulose9150.0528C00309, C00181, C00121, C00508, C00259
151.061200M+H[1+]0.001100
173.041400M+Na[1+]-0.000700
107.069700M-CO2+H[1+]-0.000600
CE2186 4-methoxy-17beta-estradiol3302.1882CE2183, CE2182, CE2186
267.174600M-H4O2+H[1+]0.000300
286.168100M-NH3+H[1+]-0.000900
321.209000M+H2O+H[1+]0.002900
C03012 Naphthalene-1,2-diol5160.0524C14785, C03012
125.038500M-H4O2+H[1+]0.000000
125.038600M-H4O2+H[1+]0.000100
115.054000M-HCOOH+H[1+]-0.000300
179.069700M+H2O+H[1+]-0.000600
89.038300M-C3H4O2+H[1+]-0.000300
117.069700M-CO2+H[1+]-0.000200
C00279 D-Erythrose 4-phosphate6200.0086
222.997000M+Na[1+]-0.000900
219.025500M+H2O+H[1+]-0.001000
258.972200M+NaCl[1+]-0.002300
164.995300M-H4O2+H[1+]0.000600
C07294 Methylarsonate; Methylarsonic acid10139.9455
140.952100M+H[1+]-0.000700
158.963200M+H2O+H[1+]-0.000200
142.947500M(S34)+H[1+]-0.001100
140.951800M+H[1+]-0.001000
142.947400M(S34)+H[1+]-0.001200
70.980200M+2H[2+]0.000200
140.951500M+H[1+]-0.001300
C00153 Nicotinamide; Nicotinic acid amide; Niacinamide; Vitamin PP3122.048
207.017300M+HCOOK[1+]0.000700
161.011800M+K[1+]0.001000
C02305 Phosphocreatine; N-Phosphocreatine; Creatine phosphate3211.0358
107.027700M(C13)+2H[2+]0.000800
144.056800M-HCOONa+H[1+]0.001100
194.031900M-H2O+H[1+]-0.000600
C07490 Trichloroethanol; 2,2,2-Trichloroethanol2147.9249
216.921700M+HCOONa[1+]0.002100
232.895600M+HCOOK[1+]0.002100
C16014 cis-Stilbene oxide2196.0888
265.086100M+HCOONa[1+]0.002600
255.052600M+NaCl[1+]-0.002100
C05639 4,6-Dihydroxyquinoline6161.0477C05639, C05637
118.064700M-CO2+H[1+]-0.000500
144.044200M-H2O+H[1+]-0.000200
134.059700M-CO+H[1+]-0.000300
118.064900M-CO2+H[1+]-0.000300
180.065100M+H2O+H[1+]-0.000500
163.059600M(C13)+H[1+]0.001200
thbpt4acam Tetrahydrobiopterin-4a-carbinolamine2257.1124
130.064300M(C13)+2H[2+]-0.000900
240.108600M-H2O+H[1+]-0.000500
130.064700M(C13)+2H[2+]-0.000500
130.064800M(C13)+2H[2+]-0.000400
C05145 3-Aminoisobutyric acid11103.0633C05145, C03284, C01026
104.070200M+H[1+]-0.000400
162.030000M+NaCl[1+]0.000800
104.070300M+H[1+]-0.000300
86.059700M-H2O+H[1+]-0.000300
60.080400M-CO2+H[1+]-0.000400
126.052100M+Na[1+]-0.000500
C11149 6127.9432
166.905500M+K[1+]-0.000500
82.944500M-HCOOH+H[1+]-0.000600
150.931600M+Na[1+]-0.000900
82.944400M-HCOOH+H[1+]-0.000700
C05403 3-Ketolactose4340.1006
269.086900M-C3H4O2+H[1+]0.000100
297.118000M-CO2+H[1+]-0.000100
295.101000M-HCOOH+H[1+]-0.001500
295.101100M-HCOOH+H[1+]-0.001400
257.146400M-HCOOK+H[1+]-0.000200
C00319 Sphingosine; Sphingenine; Sphingoid; Sphing-4-enine7299.2824
318.298000M+H2O+H[1+]-0.002300
368.277500M+HCOONa[1+]0.000400
282.277600M-H2O+H[1+]-0.001500
302.285600M(S34)+H[1+]0.000100
272.293800M-CO+H[1+]-0.000900
264.267700M-H4O2+H[1+]-0.000800
302.285600M(Cl37)+H[1+]-0.001300
C06212 N-Methylserotonin4190.1106
174.091100M-NH3+H[1+]-0.000300
163.122800M-CO+H[1+]-0.000100
192.122700M(C13)+H[1+]0.001400
C00940 2-Oxoglutaramate; 2-Oxoglutaramic acid4145.0375
129.018000M-NH3+H[1+]-0.000300
129.017800M-NH3+H[1+]-0.000500
148.039100M(S34)+H[1+]-0.001500
102.054600M-CO2+H[1+]-0.000400
148.042200M(Cl37)+H[1+]0.000200
C00331 Indolepyruvate; Indolepyruvic acid; (Indol-3-yl)pyruvate; Indole-3-pyruvate; 3-(Indol-3-yl)pyruvate4203.0582
132.044000M-C3H4O2+H[1+]-0.000400
176.070100M-CO+H[1+]-0.000400
103.038600M(C13)+2H[2+]0.000500
132.044100M-C3H4O2+H[1+]-0.000300
160.075300M-CO2+H[1+]-0.000400
C00643 5-Hydroxy-L-tryptophan12220.0848
239.105000M+H2O+H[1+]0.002300
221.091700M+H[1+]-0.000400
221.091900M+H[1+]-0.000200
203.081200M-H2O+H[1+]-0.000300
220.085300M[1+]0.000500
C00257 D-Gluconic acid; D-Gluconate; D-gluco-Hexonic acid3196.0583
151.061200M-HCOOH+H[1+]0.001000
179.054500M-H2O+H[1+]-0.000500
265.052100M+HCOONa[1+]-0.000900
CE4890 N-methylsalsolinol7193.1103CE4890, C09640
194.117000M+H[1+]-0.000600
252.076900M+NaCl[1+]0.000700
194.117100M+H[1+]-0.000500
122.096000M-C3H4O2+H[1+]-0.000500
C00655 Xanthosine 5'-phosphate; Xanthylic acid; XMP; (9-D-Ribosylxanthine)-5'-phosphate3364.042
403.006500M+K[1+]0.001700
449.011900M+HCOOK[1+]0.001300
403.006800M+K[1+]0.002000
C00179 Agmatine; (4-Aminobutyl) guanidine6130.1218
189.086300M+NaCl[1+]-0.001400
130.122400M[1+]0.000600
C01419 Cys-Gly; L-Cysteinylglycine2178.0412
107.028100M-C3H4O2+H[1+]0.000700
107.027700M-C3H4O2+H[1+]0.000300
263.007500M+HCOOK[1+]-0.002300
107.028200M-C3H4O2+H[1+]0.000800
C05796 Galactan2370.1475C00718, C05796
455.117300M+HCOOK[1+]0.001200
343.159700M-CO+H[1+]-0.000100
C04281 L-1-Pyrroline-3-hydroxy-5-carboxylate; 3-Hydroxy-L-1-pyrroline-5-carboxylate; (3R,5S)-1-Pyrroline-3-hydroxy-5-carboxylate8129.0426
148.059900M+H2O+H[1+]-0.000600
86.059700M-CO2+H[1+]-0.000400
130.049400M+H[1+]-0.000500
130.049300M+H[1+]-0.000600
102.054600M-CO+H[1+]-0.000300
130.049600M+H[1+]-0.000300
C00281 Sedoheptulose 7-phosphate; altro-Heptulose 7-phosphate6290.0403
207.084200M-HCOOK+H[1+]-0.002100
329.003900M+K[1+]0.000800
157.016900M+H+Na[2+]-0.001500
219.025500M-C3H4O2+H[1+]-0.001000
C03758 Dopamine; 4-(2-Aminoethyl)-1,2-benzenediol; 4-(2-Aminoethyl)benzene-1,2-diol; 3,4-Dihydroxyphenethylamine; 2-(3,4-Dihydroxyphenyl)ethylamine5153.079
118.064900M-H4O2+H[1+]-0.000200
118.064700M-H4O2+H[1+]-0.000400
136.075200M-H2O+H[1+]-0.000500
126.091100M-CO+H[1+]-0.000200
192.042900M+K[1+]0.001100
C00135 L-Histidine; (S)-alpha-Amino-1H-imidazole-4-propionic acid12155.0695
156.076200M+H[1+]-0.000600
110.070900M-HCOOH+H[1+]-0.000500
178.058000M+Na[1+]-0.000800
224.062500M+HCOONa[1+]-0.001700
194.031900M+K[1+]-0.000400
C00116 Glycerol; Glycerin; 1,2,3-Trihydroxypropane; 1,2,3-Propanetriol492.0473
115.036100M+Na[1+]-0.000500
161.040400M+HCOONa[1+]-0.001600
C14874 Glutathione episulfonium ion2334.1073
299.093000M-H4O2+H[1+]-0.000400
318.086300M-NH3+H[1+]-0.001800
C01157 trans-4-Hydroxy-L-proline11131.0582C00430, C01157, C01165
114.054700M-H2O+H[1+]-0.000200
104.070300M-CO+H[1+]-0.000200
104.070200M-CO+H[1+]-0.000300
154.046900M+Na[1+]-0.000600
86.059700M-HCOOH+H[1+]-0.000400
132.064900M+H[1+]-0.000600
132.065000M+H[1+]-0.000500
C01233 sn-glycero-3-Phosphoethanolamine; Glycerophosphoethanolamine6215.0559
188.067700M-CO+H[1+]-0.000500
188.070000M-CO+H[1+]0.001800
199.037900M-NH3+H[1+]0.001200
199.038500M-NH3+H[1+]0.001800
170.059400M-HCOOH+H[1+]0.001600
132.101500M-HCOOK+H[1+]-0.000400
172.074800M-CO2+H[1+]0.001400
132.101400M-HCOOK+H[1+]-0.000500
198.052100M-H2O+H[1+]-0.000500
C01586 Hippurate; Hippuric acid; N-Benzoylglycine; Benzoylaminoacetic acid14179.0582
163.038800M-NH3+H[1+]-0.000200
144.044200M-H4O2+H[1+]-0.000100
163.038600M-NH3+H[1+]-0.000400
180.065100M+H[1+]-0.000400
181.068600M(C13)+H[1+]-0.000300
134.059700M-HCOOH+H[1+]-0.000400
163.038300M-NH3+H[1+]-0.000700
202.047200M+Na[1+]-0.000300
181.070200M(C13)+H[1+]0.001300
136.075200M-CO2+H[1+]-0.000500
163.038700M-NH3+H[1+]-0.000300
C00978 N-Acetylserotonin; N-Acetyl-5-hydroxytryptamine5218.1055
175.122700M-CO2+H[1+]-0.000300
287.099900M+HCOONa[1+]-0.000300
277.070800M+NaCl[1+]-0.000600
220.117700M(C13)+H[1+]0.001500
C16586 2-Phenyl-1,3-propanediol monocarbamate8195.0895
179.069700M-NH3+H[1+]-0.000600
218.080800M+Na[1+]0.002000
160.075300M-H4O2+H[1+]-0.000300
197.100100M(C13)+H[1+]-0.000100
264.086200M+HCOONa[1+]0.002000
C00455 Nicotinamide D-ribonucleotide; NMN; Nicotinamide mononucleotide; Nicotinamide ribonucleotide; Nicotinamide nucleotide; beta-Nicotinamide D-ribonucleotide; beta-Nicotinamide ribonucleotide; beta-Nicotinamide mononucleotide8334.0566
337.060300M(S34)+H[1+]0.000600
299.042300M-H4O2+H[1+]-0.000400
337.060300M(Cl37)+H[1+]-0.000800
334.054200M[1+]-0.002400
C00025 L-Glutamate14147.0532C00025, C05938
150.057800M(Cl37)+H[1+]0.000100
150.057900M(Cl37)+H[1+]0.000200
148.059900M+H[1+]-0.000600
166.071700M+H2O+H[1+]0.000600
130.049600M-H2O+H[1+]-0.000300
102.054600M-HCOOH+H[1+]-0.000500
120.065000M-CO+H[1+]-0.000500
130.049400M-H2O+H[1+]-0.000500
104.070200M-CO2+H[1+]-0.000500
130.049300M-H2O+H[1+]-0.000600
104.070300M-CO2+H[1+]-0.000400
170.041800M+Na[1+]-0.000700
C13747 1,7-Dimethylxanthine15180.0647C13747, C07480
181.070200M+H[1+]-0.001800
219.025500M+K[1+]-0.002000
180.065100M[1+]0.000400
203.052200M+Na[1+]-0.001800
203.052100M+Na[1+]-0.001900
C16615 6-Methylthiopurine 5'-monophosphate ribonucleotide; 6-Methylthioinosine-5'-monophosphate3378.0399
343.024300M-H4O2+H[1+]-0.001700
417.001500M+K[1+]-0.001200
C00355 3,4-Dihydroxy-L-phenylalanine; L-Dopa; 3-Hydroxy-L-tyrosine; L-beta-(3,4-Dihydroxyphenyl)alanine; Levodopa; Dihydroxy-L-phenylalanine2197.0688
181.048800M-NH3+H[1+]-0.000800
180.065100M-H2O+H[1+]-0.000400
181.049100M-NH3+H[1+]-0.000500
C02218 2-Aminoacrylate; Dehydroalanine687.032
88.039000M+H[1+]-0.000300
106.049500M+H2O+H[1+]-0.000400
C00526 Deoxyuridine; 2-Deoxyuridine; 2'-Deoxyuridine3228.0746
247.091800M+H2O+H[1+]-0.000700
297.068000M+HCOONa[1+]-0.001300
145.121500M-HCOOK+H[1+]0.000900
C00019 S-Adenosyl-L-methionine; S-Adenosylmethionine; AdoMet; SAM2398.1372
211.068200M+H+Na[2+]0.001300
C14800 1-Nitronaphthalene-5,6-oxide7189.0426C14802, C01717, C14800
144.044200M-HCOOH+H[1+]-0.000300
190.049500M+H[1+]-0.000400
146.059700M-CO2+H[1+]-0.000400
146.059600M-CO2+H[1+]-0.000500
146.059800M-CO2+H[1+]-0.000300
C00062 L-Arginine; (S)-2-Amino-5-guanidinovaleric acid14174.1117
197.100100M+Na[1+]-0.000900
175.118200M+H[1+]-0.000800
175.118300M+H[1+]-0.000700
213.074100M+K[1+]-0.000400
193.130400M+H2O+H[1+]0.000800
176.121700M(C13)+H[1+]-0.000700
158.091800M-NH3+H[1+]-0.000700
C14851 Benzo[a]pyrene-4,5-oxide4268.0888C14849, C14851, C14850, C14556
225.108300M-CO2+H[1+]0.002000
241.101500M-CO+H[1+]0.000400
223.092500M-HCOOH+H[1+]0.001800
241.101000M-CO+H[1+]-0.000100
271.089300M(S34)+H[1+]-0.002600
C00183 L-Valine15117.079C00719, C00183
140.067500M+Na[1+]-0.000800
72.080400M-HCOOH+H[1+]-0.000500
118.085800M+H[1+]-0.000500
202.047200M+HCOOK[1+]-0.000400
119.089100M(C13)+H[1+]-0.000600
119.089200M(C13)+H[1+]-0.000500
118.085600M+H[1+]-0.000700
156.041400M+K[1+]-0.000400
100.075400M-H2O+H[1+]-0.000300
C04692 Peptide 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine; 2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine; EF-2 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine; Elongation factor 2 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine4271.1406
290.159500M+H2O+H[1+]0.001000
255.121500M-NH3+H[1+]0.000100
226.141000M-HCOOH+H[1+]-0.001500
244.154100M-CO+H[1+]0.001200
C05584 3-Methoxy-4-hydroxymandelate; Vanillylmandelic acid8198.0528
181.049100M-H2O+H[1+]-0.000400
198.052100M[1+]-0.000700
163.038600M-H4O2+H[1+]-0.000300
181.048800M-H2O+H[1+]-0.000700
163.038800M-H4O2+H[1+]-0.000100
163.038300M-H4O2+H[1+]-0.000600
127.038500M-C3H4O2+H[1+]-0.000500
163.038700M-H4O2+H[1+]-0.000200
C04441 Peptide 2-(3-carboxy-3-aminopropyl)-L-histidine; 2-(3-Carboxy-3-aminopropyl)-L-histidine; EF-2 2-(3-carboxy-3-aminopropyl)-L-histidine; Elongation factor 2 2-(3-carboxy-3-aminopropyl)-L-histidine7256.1172
129.065500M+2H[2+]-0.000400
189.138200M-HCOONa+H[1+]0.001200
129.065300M+2H[2+]-0.000600
315.081500M+NaCl[1+]-0.001500
275.133400M+H2O+H[1+]-0.001600
240.098600M-NH3+H[1+]0.000700
C16612 Citalopram aldehyde8295.1009
149.059400M(C13)+2H[2+]-0.000000
295.101000M[1+]0.000100
212.147100M-HCOOK+H[1+]0.000200
279.083300M-NH3+H[1+]0.001600
295.101100M[1+]0.000200
C00364 dTMP; Thymidine 5'-phosphate; Deoxythymidine 5'-phosphate; Thymidylic acid; 5'-Thymidylic acid; Thymidine monophosphate; Deoxythymidylic acid; Thymidylate4322.0566
381.024600M+NaCl[1+]0.002100
277.060700M-HCOOH+H[1+]0.002200
277.061000M-HCOOH+H[1+]0.002500
381.024700M+NaCl[1+]0.002200
173.028300M+H+Na[2+]0.001700
173.028200M+H+Na[2+]0.001600
C00387 Guanosine2283.0917
240.108600M-CO2+H[1+]-0.000600
143.053400M(C13)+2H[2+]-0.001400
C12215 Iminoerythrose 4-phosphate; Imino-D-erythrose 4-phosphate5199.0246
172.036500M-CO+H[1+]-0.000400
154.025900M-HCOOH+H[1+]-0.000600
156.041400M-CO2+H[1+]-0.000700
116.070000M-HCOOK+H[1+]-0.000600
132.044000M-HCOONa+H[1+]-0.000500
132.044100M-HCOONa+H[1+]-0.000400
C02642 3-Ureidopropionate9132.0535C00152, C02642
155.042100M+Na[1+]-0.000700
133.060200M+H[1+]-0.000600
61.039200M-C3H4O2+H[1+]-0.000500
C16359 3182.044C16359, C16355
137.045300M-HCOOH+H[1+]-0.000600
241.007600M+NaCl[1+]-0.002300
166.025400M-NH3+H[1+]0.000600
C00148 L-Proline15115.0633C00148, C00763
116.070000M+H[1+]-0.000600
134.080500M+H2O+H[1+]-0.000700
70.064800M-HCOOH+H[1+]-0.000400
154.025900M+K[1+]-0.000200
72.080400M-CO2+H[1+]-0.000400
134.082400M+H2O+H[1+]0.001200
117.073500M(C13)+H[1+]-0.000500
138.052100M+Na[1+]-0.000500
C05379 Oxalosuccinate; Oxalosuccinic acid10190.0114
191.017300M+H[1+]-0.001400
147.028500M-CO2+H[1+]-0.000400
212.998800M+Na[1+]-0.001900
147.028400M-CO2+H[1+]-0.000500
248.975600M+NaCl[1+]-0.001700
248.976500M+NaCl[1+]-0.000800
C03765 4-Hydroxyphenylacetaldehyde; 2-(4-Hydroxyphenyl)acetaldehyde6136.0524
139.054200M(S34)+H[1+]-0.001300
109.064500M-CO+H[1+]-0.000200
93.069600M-CO2+H[1+]-0.000300
139.055300M(S34)+H[1+]-0.000200
205.047000M+HCOONa[1+]-0.000100
119.048900M-H2O+H[1+]-0.000200
91.053900M-HCOOH+H[1+]-0.000400
C00330 Deoxyguanosine11267.0968C00330, C00212
268.101700M+H[1+]-0.002400
240.108600M-CO+H[1+]-0.000500
267.098400M[1+]0.001600
C00055 CMP; Cytidine-5'-monophosphate; Cytidylic acid2323.0519
240.098600M-HCOOK+H[1+]0.000700
296.064700M-CO+H[1+]0.000500
C00300 Creatine; alpha-Methylguanidino acetic acid; Methylglycocyamine16131.0695
133.079000M(C13)+H[1+]-0.001200
114.065700M-H2O+H[1+]-0.000500
133.079500M(C13)+H[1+]-0.000700
154.058100M+Na[1+]-0.000700
131.070100M[1+]0.000600
132.076100M+H[1+]-0.000700
131.068200M[1+]-0.001300
C05394 3-Keto-beta-D-galactose11178.0477C05394, C00198
181.049100M(S34)+H[1+]-0.001700
162.030000M-NH3+H[1+]0.001500
247.041600M+HCOONa[1+]-0.000800
143.033600M-H4O2+H[1+]-0.000200
179.054500M+H[1+]-0.000500
151.061200M-CO+H[1+]0.001200
237.012700M+NaCl[1+]-0.000900
C07585 N-Acetylisoniazid; (N)1-Acetylisoniazid6179.0695
144.056800M-H4O2+H[1+]0.001200
179.069700M[1+]0.000200
CE5626 salsolinol 1-carboxylate2222.0766
187.063800M-H4O2+H[1+]0.001100
139.122500M-HCOOK+H[1+]-0.000100
139.122700M-HCOOK+H[1+]0.000100
C05581 3-Methoxy-4-hydroxyphenylacetaldehyde4166.063
131.048800M-H4O2+H[1+]-0.000300
235.055800M+HCOONa[1+]-0.001900
149.059400M-H2O+H[1+]-0.000300
95.048800M-C3H4O2+H[1+]-0.000400
C05119 S-(3-Methylbutanoyl)-dihydrolipoamide4291.1327C05118, C05119
220.117700M-C3H4O2+H[1+]-0.001200
147.075800M(C13)+2H[2+]0.000500
293.142800M(C13)+H[1+]-0.000600
C00104 IDP; Inosine 5'-diphosphate; Inosine diphosphate5428.0134
215.015700M+2H[2+]0.001700
215.015500M+2H[2+]0.001500
357.001200M-C3H4O2+H[1+]0.001600
143.679400M+3H[3+]0.001000
C00093 sn-Glycerol 3-phosphate; Glycerophosphoric acid; D-Glycerol 1-phosphate; Glycerol-3-phosphate2172.0137
241.007600M+HCOONa[1+]-0.000800
105.033300M-HCOONa+H[1+]-0.000300
C03912 (S)-1-Pyrroline-5-carboxylate8113.0477C03912, C03564
70.064800M-CO2+H[1+]-0.000400
132.065000M+H2O+H[1+]-0.000600
86.059700M-CO+H[1+]-0.000300
114.054700M+H[1+]-0.000300
132.064900M+H2O+H[1+]-0.000700
C14876 4207.0565
210.060500M(S34)+H[1+]0.000900
115.527500M+H+Na[2+]0.001000
210.060500M(Cl37)+H[1+]-0.000500
C05647 Formyl-5-hydroxykynurenamine10208.0848C05647, C00328
210.095100M(C13)+H[1+]-0.000400
209.091700M+H[1+]-0.000400
137.070400M-C3H4O2+H[1+]-0.000600
192.065200M-NH3+H[1+]-0.000400
227.103000M+H2O+H[1+]0.000300
C00438 N-Carbamoyl-L-aspartate2176.0433
133.060200M-CO2+H[1+]-0.000600
261.010400M+HCOOK[1+]-0.001500
C02380 6-Mercaptopurin7152.0157C01756, C02380
152.015600M[1+]-0.000100
152.016100M[1+]0.000400
154.025900M(C13)+H[1+]-0.000500
C07535 Benzpyrene; Benzo[a]pyrene9252.0939
185.113500M-HCOONa+H[1+]-0.000300
337.060300M+HCOOK[1+]-0.002200
225.108300M-CO+H[1+]0.002100
235.091600M-H2O+H[1+]0.001000
236.072700M-NH3+H[1+]-0.002000
127.053900M+2H[2+]-0.000300
217.081400M-H4O2+H[1+]0.001400
C00407 L-Isoleucine14131.0946C00123, C00407
133.104700M(C13)+H[1+]-0.000600
60.080400M-C3H4O2+H[1+]-0.000400
132.101500M+H[1+]-0.000400
114.091100M-H2O+H[1+]-0.000200
133.104600M(C13)+H[1+]-0.000700
86.096000M-HCOOH+H[1+]-0.000500
154.083400M+Na[1+]-0.000500
132.101400M+H[1+]-0.000500
154.083200M+Na[1+]-0.000700
104.106500M-CO+H[1+]-0.000400
C00439 N-Formimino-L-glutamate; N-Formimidoyl-L-glutamate7174.0641
129.065300M-HCOOH+H[1+]-0.000700
147.075800M-CO+H[1+]-0.000600
129.065500M-HCOOH+H[1+]-0.000500
88.039000M+2H[2+]-0.000300
176.073700M(C13)+H[1+]-0.001100
C06205 1,2-Dihydronaphthalene-1,2-diol13162.0681
117.069700M-HCOOH+H[1+]-0.000300
145.064500M-H2O+H[1+]-0.000300
127.053900M-H4O2+H[1+]-0.000300
163.074600M+H[1+]-0.000800
91.053900M-C3H4O2+H[1+]-0.000400
119.085100M-CO2+H[1+]-0.000500
181.084800M+H2O+H[1+]-0.001200
231.064700M+HCOONa[1+]0.001900
135.079900M-CO+H[1+]-0.000500
C06612 cis-3-Chloro-2-propene-1-ol392.0029C06611, C06612
176.970300M+HCOOK[1+]-0.001200
130.964700M+K[1+]-0.001000
C06055 O-Phospho-4-hydroxy-L-threonine; 4-(Phosphonooxy)-threonine; 4-(Phosphonooxy)-L-threonine3215.0195
172.036500M-CO2+H[1+]-0.000500
148.039100M-HCOONa+H[1+]-0.000300
132.064900M-HCOOK+H[1+]-0.000600
132.065000M-HCOOK+H[1+]-0.000500
C00780 3-(2-Aminoethyl)-1H-indol-5-ol; Serotonin; 5-Hydroxytryptamine; Enteramine3176.095
160.075300M-NH3+H[1+]-0.000500
159.091100M-H2O+H[1+]-0.000600
195.112500M+H2O+H[1+]-0.000400
C02918 1-Methylnicotinamide8137.07151mncam, C02918
160.059700M+Na[1+]-0.001100
160.059800M+Na[1+]-0.001000
137.070400M[1+]-0.001100
C14799 6264.0456
265.052100M+H[1+]-0.000800
247.041600M-H2O+H[1+]-0.000700
C00785 Urocanate; Urocanic acid2138.0429
177.006600M+K[1+]0.000900
C05127 N-Methylhistamine; 1-Methylhistamine; 1-Methyl-4-(2-aminoethyl)imidazole; Ntau-Methylhistamine4125.0953
194.088800M+HCOONa[1+]-0.001200
144.112600M+H2O+H[1+]-0.000600
164.059200M+K[1+]0.001100
C16635 5'-Deoxy-5-fluorocytidine9245.0812
246.089900M+H[1+]0.001400
247.091800M(C13)+H[1+]-0.000100
202.100200M-CO2+H[1+]0.001500
229.060900M-NH3+H[1+]-0.001100
C05660 5-Methoxyindoleacetate14205.0739
170.061200M-H4O2+H[1+]0.001200
188.070300M-H2O+H[1+]-0.000300
206.080800M+H[1+]-0.000400
207.084200M(C13)+H[1+]-0.000400
228.062800M+Na[1+]-0.000400
188.070000M-H2O+H[1+]-0.000600
170.059400M-H4O2+H[1+]-0.000600
134.059700M-C3H4O2+H[1+]-0.000400
160.075300M-HCOOH+H[1+]-0.000500
C00352 D-Glucosamine 6-phosphate4259.0457C12214, C00352
192.065200M-HCOONa+H[1+]-0.000400
278.064300M+H2O+H[1+]0.000700
261.057200M(C13)+H[1+]0.000800

More data

Full data tables from pathway analysis, module analysis and activity network are stored in the 'tsv/' directory. The tsv files can be imported into a spreadsheet program, e.g. MS Excel. Under the 'sif/' directory are files intended for Cytoscape (cytoscape.org) visualization. Please refer to Cytoscape's guides for details. Details of this run are recorded in file mummichog.log.