Connection Report

Pathways	overlap_size	pathway_size	p-value (raw)	p-value
Tryptophan metabolism	38	56	0.00924	0.01905
Xenobiotics metabolism	35	52	0.01489	0.01971
Alanine and Aspartate Metabolism	14	17	0.00895	0.01992
Vitamin B3 (nicotinate and nicotinamide) metabolism	15	19	0.01355	0.02055
Valine, leucine and isoleucine degradation	18	24	0.01648	0.02065
Histidine metabolism	14	18	0.02124	0.02191
Pyrimidine metabolism	24	35	0.03092	0.022
Sialic acid metabolism	18	25	0.03083	0.02262
Drug metabolism - other enzymes	15	20	0.02857	0.02282
Pentose phosphate pathway	20	31	0.10281	0.03225
TCA cycle	9	12	0.08991	0.03715
Glycine, serine, alanine and threonine metabolism	26	43	0.15535	0.03869
Arginine and Proline Metabolism	20	32	0.14489	0.0389
Caffeine metabolism	8	11	0.13573	0.04926

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	Trichloroacetate	2	161.9042
	164.908500	M(Cl37)+H[1+]	-0.000200
	164.908500	M(S34)+H[1+]	0.001200
C00386	Carnosine; Nalpha-(beta-alanyl)-L-histidine	2	226.1066
	295.101000	M+HCOONa[1+]	-0.000300
	143.153700	M-HCOOK+H[1+]	0.001100
	295.101100	M+HCOONa[1+]	-0.000200
C05130	Imidazole-4-acetaldehyde; Imidazole acetaldehyde	3	110.048
	149.011500	M+K[1+]	0.000700
	149.011600	M+K[1+]	0.000800
	129.065500	M+H2O+H[1+]	-0.000400
	129.065300	M+H2O+H[1+]	-0.000600
C14852	Benzo[a]pyrene-7,8-diol; Benzo[a]pyrene-7,8-dihydrodiol	4	286.0994
	241.101000	M-HCOOH+H[1+]	-0.000300
	144.056800	M+2H[2+]	-0.000200
	241.101500	M-HCOOH+H[1+]	0.000200
C16614	6-Methylmercaptopurine	7	166.0313
	189.019700	M+Na[1+]	-0.000900
	169.035100	M(S34)+H[1+]	0.000700
	169.034900	M(S34)+H[1+]	0.000500
	169.034900	M(Cl37)+H[1+]	-0.000900
	169.035000	M(Cl37)+H[1+]	-0.000800
	169.035100	M(Cl37)+H[1+]	-0.000700
	169.035000	M(S34)+H[1+]	0.000600
	150.013100	M-NH3+H[1+]	0.001000
	131.018500	M-H4O2+H[1+]	0.001100
C05638	5-Hydroxykynurenamine	5	180.0899	C05636, C05638
	137.107100	M-CO2+H[1+]	-0.000300
	203.081200	M+Na[1+]	0.002000
	239.057700	M+NaCl[1+]	0.001900
	137.106800	M-CO2+H[1+]	-0.000600
CE1918	5-hydroxytryptophol	8	177.079
	132.080300	M-HCOOH+H[1+]	-0.000600
	200.067700	M+Na[1+]	-0.000600
	179.089600	M(C13)+H[1+]	-0.000100
	142.064800	M-H4O2+H[1+]	-0.000300
	160.075300	M-H2O+H[1+]	-0.000400
C00398	Tryptamine; 3-(2-Aminoethyl)indole	3	160.1
	144.080400	M-NH3+H[1+]	-0.000400
	162.111600	M(C13)+H[1+]	0.000900
C01996	Acetylcholine; O-Acetylcholine	6	146.1181
	205.085100	M+NaCl[1+]	0.001100
	146.117000	M[1+]	-0.001100
	146.117100	M[1+]	-0.001000
C16365	5-Acetylamino-6-formylamino-3-methyluracil; AFMU	8	226.0702
	228.082100	M(C13)+H[1+]	0.001200
	227.078700	M+H[1+]	0.001200
	159.091100	M-HCOONa+H[1+]	0.001000
C04582	S-Methyl-5-thio-D-ribulose 1-phosphate	2	260.012	C04582, C04188
	329.003900	M+HCOONa[1+]	-0.002800
	215.015500	M-HCOOH+H[1+]	0.001600
	215.015700	M-HCOOH+H[1+]	0.001800
C00114	Choline; Bilineurine	8	104.1075
	143.070100	M+K[1+]	-0.000200
	163.074600	M+NaCl[1+]	0.001200
	104.106500	M[1+]	-0.001000
	143.070000	M+K[1+]	-0.000300
C01225	sn-glycero-3-Phospho-1-inositol; 1-(sn-glycero-3-Phospho)-1D-myo-inositol	2	334.0665
	263.055300	M-C3H4O2+H[1+]	0.002600
	337.073800	M(Cl37)+H[1+]	0.002800
C16618	6-Thioxanthine 5'-monophosphate	20	380.0192
	381.024600	M+H[1+]	-0.001900
	353.034600	M-CO+H[1+]	0.003100
	381.024700	M+H[1+]	-0.001800
	438.983600	M+NaCl[1+]	-0.001500
	449.011900	M+HCOONa[1+]	-0.002000
	403.006800	M+Na[1+]	-0.001700
	382.028100	M(C13)+H[1+]	-0.001800
	191.017300	M+2H[2+]	0.000400
	297.068000	M-HCOOK+H[1+]	0.002800
	403.006500	M+Na[1+]	-0.002000
	418.980700	M+K[1+]	-0.001300
	438.983400	M+NaCl[1+]	-0.001700
	337.035200	M-CO2+H[1+]	-0.001500
C16608	Demethylcitalopram	3	310.1481
	313.154500	M(Cl37)+H[1+]	0.001900
	293.142800	M-H2O+H[1+]	-0.002000
	275.133400	M-H4O2+H[1+]	-0.000800
C15587	Purine	4	120.0436
	143.033600	M+Na[1+]	0.000700
	189.036400	M+HCOONa[1+]	-0.001900
CE6205	5-methoxytryptophol	2	191.0946
	120.080300	M-C3H4O2+H[1+]	-0.000500
	174.091100	M-H2O+H[1+]	-0.000200
C00077	L-Ornithine; (S)-2,5-Diaminovaleric acid; (S)-2,5-Diaminopentanoic acid; (S)-2,5-Diaminopentanoate	9	132.0899
	133.096600	M+H[1+]	-0.000600
	155.078400	M+Na[1+]	-0.000800
	116.070000	M-NH3+H[1+]	-0.000700
C00671	(S)-3-Methyl-2-oxopentanoic acid	18	130.063	C00233, C03465, C00671
	153.051800	M+Na[1+]	-0.000500
	130.064300	M[1+]	0.001300
	131.070100	M+H[1+]	-0.000200
	103.075100	M-CO+H[1+]	-0.000200
	103.074900	M-CO+H[1+]	-0.000400
	85.064500	M-HCOOH+H[1+]	-0.000400
	95.048800	M-H4O2+H[1+]	-0.000300
	87.080100	M-CO2+H[1+]	-0.000400
	113.059500	M-H2O+H[1+]	-0.000200
C04874	2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine; Dihydroneopterin	3	255.0968
	258.099900	M(S34)+H[1+]	0.000000
	258.099900	M(Cl37)+H[1+]	-0.001400
	239.075300	M-NH3+H[1+]	-0.002300
C00026	2-Oxoglutarate; Oxoglutaric acid; 2-Ketoglutaric acid; alpha-Ketoglutaric acid	9	146.0215
	147.028400	M+H[1+]	-0.000400
	129.017800	M-H2O+H[1+]	-0.000400
	215.015500	M+HCOONa[1+]	-0.000700
	230.989500	M+HCOOK[1+]	-0.000600
	215.015700	M+HCOONa[1+]	-0.000500
	103.038600	M-CO2+H[1+]	-0.000400
	147.028500	M+H[1+]	-0.000300
	129.018000	M-H2O+H[1+]	-0.000200
C04646	6-Thioinosine 5'-monophosphate; 9-(5-Phospho-1-ribofuranosyl)-6-mercaptopurine	4	364.0243
	367.029900	M(S34)+H[1+]	0.002500
	367.029900	M(Cl37)+H[1+]	0.001100
	297.044900	M-HCOONa+H[1+]	0.000700
	337.035200	M-CO+H[1+]	-0.001400
C00942	3',5'-Cyclic GMP; Guanosine 3',5'-cyclic monophosphate; Guanosine 3',5'-cyclic phosphate; Cyclic GMP; cGMP	2	345.0474
	404.010100	M+NaCl[1+]	-0.003200
	278.069700	M-HCOONa+H[1+]	0.002400
C16634	5-Fluorouridine monophosphate	3	342.0264
	275.047600	M-HCOONa+H[1+]	0.001300
	361.047300	M+H2O+H[1+]	0.003000
	299.042300	M-CO2+H[1+]	-0.001600
C12739	5'-Deoxy-5-fluorouridine	5	246.0652	C12739, C11736
	203.081200	M-CO2+H[1+]	-0.001500
	135.031600	M+H+Na[2+]	0.000700
	229.060900	M-H2O+H[1+]	-0.001000
	315.058300	M+HCOONa[1+]	-0.001600
C00042	Succinate	4	118.0266	C02170, C00042
	141.015200	M+Na[1+]	-0.000700
	137.045300	M+H2O+H[1+]	0.000800
C03150	N-Ribosylnicotinamide; 1-(beta-D-Ribofuranosyl)nicotinamide	2	255.0981
	220.085300	M-H4O2+H[1+]	0.001100
	258.099900	M(S34)+H[1+]	-0.001300
CE0520	(R)-glycerol 1-acetate	3	134.0579	C01801, CE0520
	219.025500	M+HCOOK[1+]	-0.001000
	203.051700	M+HCOONa[1+]	-0.000900
	107.069700	M-CO+H[1+]	-0.000500
	203.052100	M+HCOONa[1+]	-0.000500
	203.052200	M+HCOONa[1+]	-0.000400
C00442	alpha-D-Ribose 1-phosphate	2	230.0191
	163.038600	M-HCOONa+H[1+]	-0.000400
	163.038300	M-HCOONa+H[1+]	-0.000700
	163.038700	M-HCOONa+H[1+]	-0.000300
	203.031700	M-CO+H[1+]	0.000300
	163.038800	M-HCOONa+H[1+]	-0.000200
C03824	2-Aminomuconate semialdehyde; 2-Aminomuconate 6-semialdehyde	4	141.0426
	160.059800	M+H2O+H[1+]	-0.000700
	160.059700	M+H2O+H[1+]	-0.000800
	114.054700	M-CO+H[1+]	-0.000200
	143.053400	M(C13)+H[1+]	0.000100
C00620	alpha-D-Ribose 1-phosphate	2	230.0192	C01101, C00231, C00117, C00199, C00620, C03736
	163.038300	M-HCOONa+H[1+]	-0.000800
	203.031700	M-CO+H[1+]	0.000200
	163.038800	M-HCOONa+H[1+]	-0.000300
	163.038700	M-HCOONa+H[1+]	-0.000400
	163.038600	M-HCOONa+H[1+]	-0.000500
C14873		4	165.9936
	168.997300	M(Cl37)+H[1+]	-0.000800
	168.995200	M(S34)+H[1+]	-0.001500
	168.997300	M(S34)+H[1+]	0.000600
	204.956300	M+K[1+]	-0.000100
C14798		3	307.0878	C14797, C14796, C14798
	240.108600	M-HCOONa+H[1+]	0.000900
	236.072700	M-C3H4O2+H[1+]	-0.001300
	262.090400	M-HCOOH+H[1+]	0.000700
C00299	Uridine	10	244.0695
	245.077100	M+H[1+]	0.000300
	217.081400	M-CO+H[1+]	-0.000400
	267.058000	M+Na[1+]	-0.000800
	263.087800	M+H2O+H[1+]	0.000400
C00074	Phosphoenolpyruvate; Phosphoenolpyruvic acid; PEP	4	167.9824
	85.028100	M-HCOOK+H[1+]	-0.000300
	226.950400	M+NaCl[1+]	0.002100
	132.969000	M-H4O2+H[1+]	0.000500
	236.976200	M+HCOONa[1+]	-0.000900
C00064	L-Glutamine	13	146.0691	C00064, C05100
	169.057700	M+Na[1+]	-0.000700
	149.074000	M(Cl37)+H[1+]	0.000400
	130.049600	M-NH3+H[1+]	-0.000300
	129.065500	M-H2O+H[1+]	-0.000300
	130.049300	M-NH3+H[1+]	-0.000600
	129.065300	M-H2O+H[1+]	-0.000500
	130.049400	M-NH3+H[1+]	-0.000500
	148.079300	M(C13)+H[1+]	-0.000500
	147.075800	M+H[1+]	-0.000600
C16596	5-Phenyl-1,3-oxazinane-2,4-dione	6	191.0582	C16596, C05635
	146.059700	M-HCOOH+H[1+]	-0.000400
	192.065200	M+H[1+]	-0.000300
	146.059600	M-HCOOH+H[1+]	-0.000500
	146.059800	M-HCOOH+H[1+]	-0.000300
C14868	S-(1,2-Dichlorovinyl)glutathione; DCVG	2	401.0215
	439.986900	M+K[1+]	0.002600
C00078	L-Tryptophan	15	204.0899	C00078, C00525
	206.099800	M(C13)+H[1+]	-0.000800
	188.070300	M-NH3+H[1+]	-0.000400
	243.052700	M+K[1+]	0.000000
	159.091100	M-HCOOH+H[1+]	-0.000700
	188.070000	M-NH3+H[1+]	-0.000700
	205.096600	M+H[1+]	-0.000600
	227.078700	M+Na[1+]	-0.000500
	263.055300	M+NaCl[1+]	-0.000500
C07646	Carboxyphosphamide; Carboxycyclophosphamide	11	292.0146
	225.033700	M-HCOONa+H[1+]	-0.000800
	293.021000	M+H[1+]	-0.000900
	275.995000	M-NH3+H[1+]	-0.000400
	247.014700	M-HCOOH+H[1+]	-0.001800
	147.013400	M+2H[2+]	-0.001200
C00049	L-Aspartate	3	133.0375	C00402, C00049
	106.049500	M-CO+H[1+]	-0.000300
	88.039000	M-HCOOH+H[1+]	-0.000400
	90.054500	M-CO2+H[1+]	-0.000500
C00119	5-Phospho-alpha-D-ribose 1-diphosphate; 5-Phosphoribosyl diphosphate; 5-Phosphoribosyl 1-pyrophosphate; PRPP	2	389.9518
	318.936900	M-C3H4O2+H[1+]	-0.001100
	458.941900	M+HCOONa[1+]	-0.004600
C06213	N-Methyltryptamine; N-Methylindoleethylamine; 1-Methyl-2-(3-indolyl)ethylamine	5	174.1157
	175.122700	M+H[1+]	-0.000300
C07054	Isoniazid	3	137.0589
	110.070900	M-CO+H[1+]	-0.000300
	222.027200	M+HCOOK[1+]	-0.000300
	156.076200	M+H2O+H[1+]	-0.000600
C01042	N-Acetyl-L-aspartate	5	175.0481
	148.059900	M-CO+H[1+]	-0.000500
	130.049600	M-HCOOH+H[1+]	-0.000400
	132.064900	M-CO2+H[1+]	-0.000700
	130.049400	M-HCOOH+H[1+]	-0.000600
	177.060300	M(C13)+H[1+]	0.001500
	130.049300	M-HCOOH+H[1+]	-0.000700
	132.065000	M-CO2+H[1+]	-0.000600
C01096	Sorbitol 6-phosphate; D-Sorbitol 6-phosphate; D-Glucitol 6-phosphate	12	262.0454
	179.089600	M-HCOOK+H[1+]	-0.001800
	195.064100	M-HCOONa+H[1+]	-0.001200
	265.052100	M(Cl37)+H[1+]	0.002200
	217.046000	M-HCOOH+H[1+]	-0.001300
	263.055300	M+H[1+]	0.002600
	235.055800	M-CO+H[1+]	-0.001900
	264.054300	M(C13)+H[1+]	-0.001800
C00327	L-Citrulline; 2-Amino-5-ureidovaleric acid; Citrulline	13	175.0957
	159.075900	M-NH3+H[1+]	-0.000600
	176.102300	M+H[1+]	-0.000700
	158.091800	M-H2O+H[1+]	-0.000600
	214.058200	M+K[1+]	-0.000300
	198.084200	M+Na[1+]	-0.000800
	194.114600	M+H2O+H[1+]	0.001000
C00322	2-Oxoadipate; 2-Oxoadipic acid	4	160.0372
	143.033600	M-H2O+H[1+]	-0.000300
	179.054500	M+H2O+H[1+]	-0.000600
	163.038800	M(S34)+H[1+]	-0.001500
	93.057100	M-HCOONa+H[1+]	0.000000
	163.038700	M(S34)+H[1+]	-0.001600
C16609	Didemethylcitalopram	7	296.1325
	299.137900	M(S34)+H[1+]	0.002300
	229.154000	M-HCOONa+H[1+]	0.001600
	149.074000	M+2H[2+]	0.000500
	299.136900	M(Cl37)+H[1+]	-0.000100
	299.137800	M(Cl37)+H[1+]	0.000800
	299.137800	M(S34)+H[1+]	0.002200
	299.136900	M(S34)+H[1+]	0.001300
	299.137900	M(Cl37)+H[1+]	0.000900
	315.149000	M+H2O+H[1+]	-0.001400
C05422	Dehydroascorbate	8	174.0164	C00417, C00425, C05422
	193.034000	M+H2O+H[1+]	-0.000300
	175.023400	M+H[1+]	-0.000300
	147.028400	M-CO+H[1+]	-0.000300
	129.018000	M-HCOOH+H[1+]	-0.000300
	147.028500	M-CO+H[1+]	-0.000200
	129.017800	M-HCOOH+H[1+]	-0.000500
C05645	4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate	4	223.0481
	180.065100	M-CO2+H[1+]	-0.000500
	225.059700	M(C13)+H[1+]	0.000900
	188.034700	M-H4O2+H[1+]	0.000500
C02470	Xanthurenic acid; Xanthurenate	4	205.0375
	188.034700	M-H2O+H[1+]	0.000500
	207.049800	M(C13)+H[1+]	0.001600
	189.019700	M-NH3+H[1+]	0.001400
CE2122	methyl indole-3-acetate	13	189.079
	212.067000	M+Na[1+]	-0.001300
	118.064900	M-C3H4O2+H[1+]	-0.000300
	144.080400	M-HCOOH+H[1+]	-0.000500
	190.085100	M+H[1+]	-0.001200
	191.088500	M(C13)+H[1+]	-0.001200
	118.064700	M-C3H4O2+H[1+]	-0.000500
	172.074800	M-H2O+H[1+]	-0.000900
C04043	3,4-Dihydroxyphenylacetaldehyde	7	152.0473	C00642, C04043
	109.064500	M-CO2+H[1+]	-0.000300
	88.021300	M+H+Na[2+]	-0.000600
	107.048900	M-HCOOH+H[1+]	-0.000300
	154.058100	M(C13)+H[1+]	0.000100
	135.043700	M-H2O+H[1+]	-0.000300
C09642	(-)-Salsolinol; 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (S)-; Salsolinol	2	179.0946
	144.080400	M-H4O2+H[1+]	-0.000300
	163.074600	M-NH3+H[1+]	-0.000800
C00311	Isocitrate	13	192.027	C00158, C00311
	230.989500	M+K[1+]	-0.000300
	175.023400	M-H2O+H[1+]	-0.000300
	193.034000	M+H[1+]	-0.000300
	250.991800	M+NaCl[1+]	-0.001100
	215.015500	M+Na[1+]	-0.000800
	215.015700	M+Na[1+]	-0.000600
	147.028500	M-HCOOH+H[1+]	-0.000400
	147.028400	M-HCOOH+H[1+]	-0.000500
C00390	Ubiquinol; QH2; CoQH2	11	320.1988
	321.209000	M+H[1+]	0.003000
	320.196600	M[1+]	-0.002200
	249.184100	M-C3H4O2+H[1+]	-0.000800
C05580	3,4-Dihydroxymandelate	8	184.0372
	167.033600	M-H2O+H[1+]	-0.000300
	185.044100	M+H[1+]	-0.000400
	139.038200	M-HCOOH+H[1+]	-0.000900
	117.057000	M-HCOONa+H[1+]	-0.000100
C14040	1-Nitronaphthalene	5	173.0477
	146.059800	M-CO+H[1+]	-0.000200
	130.064300	M-CO2+H[1+]	-0.000900
	130.064800	M-CO2+H[1+]	-0.000400
	146.059600	M-CO+H[1+]	-0.000400
	146.059700	M-CO+H[1+]	-0.000300
	192.065200	M+H2O+H[1+]	-0.000400
	175.057100	M(C13)+H[1+]	-0.001300
	130.064700	M-CO2+H[1+]	-0.000500
C00672	2-Deoxy-D-ribose 1-phosphate	5	214.0242	C00672, C00673, C16637
	237.012700	M+Na[1+]	-0.000800
	131.070100	M-HCOOK+H[1+]	-0.000100
	147.043700	M-HCOONa+H[1+]	-0.000400
C05936	N4-Acetylaminobutanal	15	129.079
	152.067500	M+Na[1+]	-0.000800
	86.096000	M-CO2+H[1+]	-0.000500
	102.091000	M-CO+H[1+]	-0.000300
	131.089100	M(C13)+H[1+]	-0.000600
	130.085700	M+H[1+]	-0.000600
	188.046500	M+NaCl[1+]	0.001600
	130.085900	M+H[1+]	-0.000400
	148.096300	M+H2O+H[1+]	-0.000600
	113.059500	M-NH3+H[1+]	-0.000300
	148.096400	M+H2O+H[1+]	-0.000500
	148.096600	M+H2O+H[1+]	-0.000300
C00099	beta-Alanine	11	89.0477	C00099, C00213, C00133, C00041
	90.054500	M+H[1+]	-0.000500
	148.014300	M+NaCl[1+]	0.000700
	112.036500	M+Na[1+]	-0.000500
	91.058000	M(C13)+H[1+]	-0.000400
C00637	Indole-3-acetaldehyde	15	159.0684	C00637, C14789
	159.069600	M[1+]	0.001200
	160.075300	M+H[1+]	-0.000400
	228.062800	M+HCOONa[1+]	-0.000300
	132.080300	M-CO+H[1+]	-0.000400
	161.080200	M(C13)+H[1+]	0.001100
	161.078400	M(C13)+H[1+]	-0.000700
	142.064800	M-H2O+H[1+]	-0.000300
	159.069000	M[1+]	0.000600
C00270	N-Acetylneuraminate; N-Acetylneuraminic acid; 5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid; Neu5Ac	3	309.106
	274.091100	M-H4O2+H[1+]	-0.001000
	282.118800	M-CO+H[1+]	0.000500
	266.121400	M-CO2+H[1+]	-0.002100
C16362	3,6,8-Trimethylallantoin	4	200.0909
	202.100200	M(C13)+H[1+]	-0.001400
	184.072500	M-NH3+H[1+]	0.000800
	184.072400	M-NH3+H[1+]	0.000700
	269.086900	M+HCOONa[1+]	0.001300
C00137	myo-Inositol	16	180.0634	C01582, C00159, C02336, C00221, C00095, C00936, C00124, C00267, C00031, C00137, C00738
	219.025500	M+K[1+]	-0.000700
	180.065100	M[1+]	0.001700
	163.059600	M-H2O+H[1+]	-0.000500
	203.052100	M+Na[1+]	-0.000600
	203.051700	M+Na[1+]	-0.001000
	203.052200	M+Na[1+]	-0.000500
	181.070200	M+H[1+]	-0.000500
C00329	D-Glucosamine; Chitosamine; 2-Amino-2-deoxy-D-glucose	7	179.0794
	134.080500	M-HCOOH+H[1+]	-0.000800
	180.087800	M+H[1+]	0.001100
	163.059600	M-NH3+H[1+]	-0.000600
	134.082400	M-HCOOH+H[1+]	0.001100
C05840	Iminoaspartate	4	131.0219	C02362, C05840
	215.988900	M+HCOOK[1+]	-0.001600
	133.033900	M(C13)+H[1+]	0.001300
	88.039000	M-CO2+H[1+]	-0.000400
C00645	N-Acetyl-D-mannosamine	10	221.0899	C00140, C01132, C00645
	244.078400	M+Na[1+]	-0.000800
	240.108600	M+H2O+H[1+]	0.000800
	224.096600	M(Cl37)+H[1+]	0.002200
	221.091900	M[1+]	0.002000
	221.091700	M[1+]	0.001800
C14790		14	143.0735
	145.083700	M(C13)+H[1+]	-0.000500
	212.067000	M+HCOONa[1+]	-0.001200
	143.072600	M[1+]	-0.000900
	144.080400	M+H[1+]	-0.000400
	127.053900	M-NH3+H[1+]	-0.000400
C00881	Deoxycytidine; 2'-Deoxycytidine	5	227.0906
	230.095100	M(S34)+H[1+]	0.001400
	230.095100	M(Cl37)+H[1+]	0.000000
	156.076200	M-C3H4O2+H[1+]	-0.000600
	77.038400	M(C13)+3H[3+]	-0.000100
	115.054000	M(C13)+2H[2+]	-0.000300
C00429	5,6-Dihydrouracil; 2,4(1H,3H)-Pyrimidinedione, dihydro-; Dihydrouracile; Dihydrouracil; 5,6-Dihydro-2,4-dihydroxypyrimidine; Hydrouracil	3	114.0429
	153.004500	M+K[1+]	-0.001200
	133.060200	M+H2O+H[1+]	-0.000600
C00268	Dihydrobiopterin; 6,7-Dihydrobiopterin; Quinoid-dihydrobiopterin; (6R)-6-(L-erythro-1,2-Dihydroxypropyl)-7,8-dihydro-6H-pterin	11	239.1018
	262.090400	M+Na[1+]	-0.000700
	242.107300	M(Cl37)+H[1+]	0.001000
	240.108600	M+H[1+]	-0.000500
	278.064300	M+K[1+]	-0.000300
C14860		3	129.9588
	168.920500	M+K[1+]	-0.001100
	148.975200	M+H2O+H[1+]	-0.001500
C05841	Nicotinate D-ribonucleoside	2	256.0821
	185.067900	M-C3H4O2+H[1+]	-0.000400
	315.050300	M+NaCl[1+]	0.002300
C14099	2-Naphthaldehyde	2	156.0575	C14090, C14099
	139.054200	M-H2O+H[1+]	0.000000
	139.055300	M-H2O+H[1+]	0.001100
	215.022500	M+NaCl[1+]	-0.000900
C00188	L-Threonine	10	119.0582	C05519, C00188
	142.046900	M+Na[1+]	-0.000600
	120.065000	M+H[1+]	-0.000500
	103.038600	M-NH3+H[1+]	-0.000400
	102.054600	M-H2O+H[1+]	-0.000300
CE5068	2-methylglutaconic acid	5	142.0266
	143.033600	M+H[1+]	-0.000300
C06373	beta-D-Gal-(1->4)-D-Glc	6	342.1162	C05400, C05402, C01083, C00897, C00243, C00089, C00185, C01235, C06373, C00252, C00208
	275.133400	M-HCOONa+H[1+]	-0.002700
	411.108700	M+HCOONa[1+]	-0.002200
	365.104600	M+Na[1+]	-0.000900
	297.118000	M-HCOOH+H[1+]	-0.000100
C00906	5,6-Dihydrothymine; Dihydrothymine; 5,6-Dihydro-5-methyluracil	11	128.0586
	151.047200	M+Na[1+]	-0.000700
	129.065300	M+H[1+]	-0.000600
	167.021500	M+K[1+]	0.000100
	147.075800	M+H2O+H[1+]	-0.000700
	129.065500	M+H[1+]	-0.000400
C00065	L-Serine; L-2-Amino-3-hydroxypropionic acid; L-3-Hydroxy-alanine; Serine	9	105.0426
	106.049500	M+H[1+]	-0.000400
	88.039000	M-H2O+H[1+]	-0.000300
	128.031300	M+Na[1+]	-0.000600
C14089	1-Hydroxymethylnaphthalene	2	158.0732	C14089, C02909
	141.070900	M-H2O+H[1+]	0.001000
	161.078400	M(Cl37)+H[1+]	0.000700
C14783		4	158.0368	C14783, C02617
	161.040400	M(S34)+H[1+]	0.000500
	115.054000	M-CO2+H[1+]	-0.000300
	161.040400	M(Cl37)+H[1+]	-0.000900
	131.048800	M-CO+H[1+]	-0.000300
C05576	3,4-Dihydroxyphenylethyleneglycol	7	170.0579
	135.043700	M-H4O2+H[1+]	-0.000300
	143.070100	M-CO+H[1+]	-0.000100
	170.059400	M[1+]	0.001500
	143.070000	M-CO+H[1+]	-0.000200
C05332	Phenethylamine; 2-Phenylethylamine; beta-Phenylethylamine; Phenylethylamine	9	121.0891
	123.099600	M(C13)+H[1+]	-0.000200
	190.085100	M+HCOONa[1+]	0.001300
	122.096000	M+H[1+]	-0.000400
	105.069400	M-NH3+H[1+]	-0.000500
C01888	Aminoacetone	2	73.0528	C05665, C01888
	132.019400	M+NaCl[1+]	0.000700
	142.046900	M+HCOONa[1+]	-0.000600
C05587	3-Methoxytyramine	6	167.0946	C07453, C05587
	190.085100	M+Na[1+]	0.001200
	122.096000	M-HCOOH+H[1+]	-0.000500
	132.080300	M-H4O2+H[1+]	-0.000400
	151.074200	M-NH3+H[1+]	-0.001200
C14787	(1S,2R)-Naphthalene 1,2-oxide	15	144.0575	C14787, C11713, C11714, C14786
	117.069700	M-CO+H[1+]	-0.000100
	145.064500	M+H[1+]	-0.000300
	163.074600	M+H2O+H[1+]	-0.000800
	147.062900	M(Cl37)+H[1+]	0.000900
	144.056800	M[1+]	-0.000700
	127.053900	M-H2O+H[1+]	-0.000300
	203.022400	M+NaCl[1+]	-0.001000
C00361	dGDP	8	427.0294	C00361, C00054
	360.046300	M-HCOONa+H[1+]	-0.003000
	360.046200	M-HCOONa+H[1+]	-0.003100
	427.030000	M[1+]	0.000600
	215.022500	M(C13)+2H[2+]	-0.001200
	382.028100	M-HCOOH+H[1+]	-0.003200
C05634	5-Hydroxyindoleacetaldehyde	14	175.0633	C05634, C00954
	130.064300	M-HCOOH+H[1+]	-0.000900
	130.064700	M-HCOOH+H[1+]	-0.000500
	140.049200	M-H4O2+H[1+]	-0.000200
	104.049200	M-C3H4O2+H[1+]	-0.000300
	130.064800	M-HCOOH+H[1+]	-0.000400
	176.070100	M+H[1+]	-0.000500
	198.052100	M+Na[1+]	-0.000500
	177.073600	M(C13)+H[1+]	-0.000400
	132.080300	M-CO2+H[1+]	-0.000500
C16360		3	196.0596	C16360, C16356
	265.052100	M+HCOONa[1+]	-0.002200
	151.061200	M-HCOOH+H[1+]	-0.000300
	179.054500	M-H2O+H[1+]	-0.001800
C00508	L-Ribulose	9	150.0528	C00309, C00181, C00121, C00508, C00259
	151.061200	M+H[1+]	0.001100
	173.041400	M+Na[1+]	-0.000700
	107.069700	M-CO2+H[1+]	-0.000600
CE2186	4-methoxy-17beta-estradiol	3	302.1882	CE2183, CE2182, CE2186
	267.174600	M-H4O2+H[1+]	0.000300
	286.168100	M-NH3+H[1+]	-0.000900
	321.209000	M+H2O+H[1+]	0.002900
C03012	Naphthalene-1,2-diol	5	160.0524	C14785, C03012
	125.038500	M-H4O2+H[1+]	0.000000
	125.038600	M-H4O2+H[1+]	0.000100
	115.054000	M-HCOOH+H[1+]	-0.000300
	179.069700	M+H2O+H[1+]	-0.000600
	89.038300	M-C3H4O2+H[1+]	-0.000300
	117.069700	M-CO2+H[1+]	-0.000200
C00279	D-Erythrose 4-phosphate	6	200.0086
	222.997000	M+Na[1+]	-0.000900
	219.025500	M+H2O+H[1+]	-0.001000
	258.972200	M+NaCl[1+]	-0.002300
	164.995300	M-H4O2+H[1+]	0.000600
C07294	Methylarsonate; Methylarsonic acid	10	139.9455
	140.952100	M+H[1+]	-0.000700
	158.963200	M+H2O+H[1+]	-0.000200
	142.947500	M(S34)+H[1+]	-0.001100
	140.951800	M+H[1+]	-0.001000
	142.947400	M(S34)+H[1+]	-0.001200
	70.980200	M+2H[2+]	0.000200
	140.951500	M+H[1+]	-0.001300
C00153	Nicotinamide; Nicotinic acid amide; Niacinamide; Vitamin PP	3	122.048
	207.017300	M+HCOOK[1+]	0.000700
	161.011800	M+K[1+]	0.001000
C02305	Phosphocreatine; N-Phosphocreatine; Creatine phosphate	3	211.0358
	107.027700	M(C13)+2H[2+]	0.000800
	144.056800	M-HCOONa+H[1+]	0.001100
	194.031900	M-H2O+H[1+]	-0.000600
C07490	Trichloroethanol; 2,2,2-Trichloroethanol	2	147.9249
	216.921700	M+HCOONa[1+]	0.002100
	232.895600	M+HCOOK[1+]	0.002100
C16014	cis-Stilbene oxide	2	196.0888
	265.086100	M+HCOONa[1+]	0.002600
	255.052600	M+NaCl[1+]	-0.002100
C05639	4,6-Dihydroxyquinoline	6	161.0477	C05639, C05637
	118.064700	M-CO2+H[1+]	-0.000500
	144.044200	M-H2O+H[1+]	-0.000200
	134.059700	M-CO+H[1+]	-0.000300
	118.064900	M-CO2+H[1+]	-0.000300
	180.065100	M+H2O+H[1+]	-0.000500
	163.059600	M(C13)+H[1+]	0.001200
thbpt4acam	Tetrahydrobiopterin-4a-carbinolamine	2	257.1124
	130.064300	M(C13)+2H[2+]	-0.000900
	240.108600	M-H2O+H[1+]	-0.000500
	130.064700	M(C13)+2H[2+]	-0.000500
	130.064800	M(C13)+2H[2+]	-0.000400
C05145	3-Aminoisobutyric acid	11	103.0633	C05145, C03284, C01026
	104.070200	M+H[1+]	-0.000400
	162.030000	M+NaCl[1+]	0.000800
	104.070300	M+H[1+]	-0.000300
	86.059700	M-H2O+H[1+]	-0.000300
	60.080400	M-CO2+H[1+]	-0.000400
	126.052100	M+Na[1+]	-0.000500
C11149		6	127.9432
	166.905500	M+K[1+]	-0.000500
	82.944500	M-HCOOH+H[1+]	-0.000600
	150.931600	M+Na[1+]	-0.000900
	82.944400	M-HCOOH+H[1+]	-0.000700
C05403	3-Ketolactose	4	340.1006
	269.086900	M-C3H4O2+H[1+]	0.000100
	297.118000	M-CO2+H[1+]	-0.000100
	295.101000	M-HCOOH+H[1+]	-0.001500
	295.101100	M-HCOOH+H[1+]	-0.001400
	257.146400	M-HCOOK+H[1+]	-0.000200
C00319	Sphingosine; Sphingenine; Sphingoid; Sphing-4-enine	7	299.2824
	318.298000	M+H2O+H[1+]	-0.002300
	368.277500	M+HCOONa[1+]	0.000400
	282.277600	M-H2O+H[1+]	-0.001500
	302.285600	M(S34)+H[1+]	0.000100
	272.293800	M-CO+H[1+]	-0.000900
	264.267700	M-H4O2+H[1+]	-0.000800
	302.285600	M(Cl37)+H[1+]	-0.001300
C06212	N-Methylserotonin	4	190.1106
	174.091100	M-NH3+H[1+]	-0.000300
	163.122800	M-CO+H[1+]	-0.000100
	192.122700	M(C13)+H[1+]	0.001400
C00940	2-Oxoglutaramate; 2-Oxoglutaramic acid	4	145.0375
	129.018000	M-NH3+H[1+]	-0.000300
	129.017800	M-NH3+H[1+]	-0.000500
	148.039100	M(S34)+H[1+]	-0.001500
	102.054600	M-CO2+H[1+]	-0.000400
	148.042200	M(Cl37)+H[1+]	0.000200
C00331	Indolepyruvate; Indolepyruvic acid; (Indol-3-yl)pyruvate; Indole-3-pyruvate; 3-(Indol-3-yl)pyruvate	4	203.0582
	132.044000	M-C3H4O2+H[1+]	-0.000400
	176.070100	M-CO+H[1+]	-0.000400
	103.038600	M(C13)+2H[2+]	0.000500
	132.044100	M-C3H4O2+H[1+]	-0.000300
	160.075300	M-CO2+H[1+]	-0.000400
C00643	5-Hydroxy-L-tryptophan	12	220.0848
	239.105000	M+H2O+H[1+]	0.002300
	221.091700	M+H[1+]	-0.000400
	221.091900	M+H[1+]	-0.000200
	203.081200	M-H2O+H[1+]	-0.000300
	220.085300	M[1+]	0.000500
C00257	D-Gluconic acid; D-Gluconate; D-gluco-Hexonic acid	3	196.0583
	151.061200	M-HCOOH+H[1+]	0.001000
	179.054500	M-H2O+H[1+]	-0.000500
	265.052100	M+HCOONa[1+]	-0.000900
CE4890	N-methylsalsolinol	7	193.1103	CE4890, C09640
	194.117000	M+H[1+]	-0.000600
	252.076900	M+NaCl[1+]	0.000700
	194.117100	M+H[1+]	-0.000500
	122.096000	M-C3H4O2+H[1+]	-0.000500
C00655	Xanthosine 5'-phosphate; Xanthylic acid; XMP; (9-D-Ribosylxanthine)-5'-phosphate	3	364.042
	403.006500	M+K[1+]	0.001700
	449.011900	M+HCOOK[1+]	0.001300
	403.006800	M+K[1+]	0.002000
C00179	Agmatine; (4-Aminobutyl) guanidine	6	130.1218
	189.086300	M+NaCl[1+]	-0.001400
	130.122400	M[1+]	0.000600
C01419	Cys-Gly; L-Cysteinylglycine	2	178.0412
	107.028100	M-C3H4O2+H[1+]	0.000700
	107.027700	M-C3H4O2+H[1+]	0.000300
	263.007500	M+HCOOK[1+]	-0.002300
	107.028200	M-C3H4O2+H[1+]	0.000800
C05796	Galactan	2	370.1475	C00718, C05796
	455.117300	M+HCOOK[1+]	0.001200
	343.159700	M-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-carboxylate	8	129.0426
	148.059900	M+H2O+H[1+]	-0.000600
	86.059700	M-CO2+H[1+]	-0.000400
	130.049400	M+H[1+]	-0.000500
	130.049300	M+H[1+]	-0.000600
	102.054600	M-CO+H[1+]	-0.000300
	130.049600	M+H[1+]	-0.000300
C00281	Sedoheptulose 7-phosphate; altro-Heptulose 7-phosphate	6	290.0403
	207.084200	M-HCOOK+H[1+]	-0.002100
	329.003900	M+K[1+]	0.000800
	157.016900	M+H+Na[2+]	-0.001500
	219.025500	M-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)ethylamine	5	153.079
	118.064900	M-H4O2+H[1+]	-0.000200
	118.064700	M-H4O2+H[1+]	-0.000400
	136.075200	M-H2O+H[1+]	-0.000500
	126.091100	M-CO+H[1+]	-0.000200
	192.042900	M+K[1+]	0.001100
C00135	L-Histidine; (S)-alpha-Amino-1H-imidazole-4-propionic acid	12	155.0695
	156.076200	M+H[1+]	-0.000600
	110.070900	M-HCOOH+H[1+]	-0.000500
	178.058000	M+Na[1+]	-0.000800
	224.062500	M+HCOONa[1+]	-0.001700
	194.031900	M+K[1+]	-0.000400
C00116	Glycerol; Glycerin; 1,2,3-Trihydroxypropane; 1,2,3-Propanetriol	4	92.0473
	115.036100	M+Na[1+]	-0.000500
	161.040400	M+HCOONa[1+]	-0.001600
C14874	Glutathione episulfonium ion	2	334.1073
	299.093000	M-H4O2+H[1+]	-0.000400
	318.086300	M-NH3+H[1+]	-0.001800
C01157	trans-4-Hydroxy-L-proline	11	131.0582	C00430, C01157, C01165
	114.054700	M-H2O+H[1+]	-0.000200
	104.070300	M-CO+H[1+]	-0.000200
	104.070200	M-CO+H[1+]	-0.000300
	154.046900	M+Na[1+]	-0.000600
	86.059700	M-HCOOH+H[1+]	-0.000400
	132.064900	M+H[1+]	-0.000600
	132.065000	M+H[1+]	-0.000500
C01233	sn-glycero-3-Phosphoethanolamine; Glycerophosphoethanolamine	6	215.0559
	188.067700	M-CO+H[1+]	-0.000500
	188.070000	M-CO+H[1+]	0.001800
	199.037900	M-NH3+H[1+]	0.001200
	199.038500	M-NH3+H[1+]	0.001800
	170.059400	M-HCOOH+H[1+]	0.001600
	132.101500	M-HCOOK+H[1+]	-0.000400
	172.074800	M-CO2+H[1+]	0.001400
	132.101400	M-HCOOK+H[1+]	-0.000500
	198.052100	M-H2O+H[1+]	-0.000500
C01586	Hippurate; Hippuric acid; N-Benzoylglycine; Benzoylaminoacetic acid	14	179.0582
	163.038800	M-NH3+H[1+]	-0.000200
	144.044200	M-H4O2+H[1+]	-0.000100
	163.038600	M-NH3+H[1+]	-0.000400
	180.065100	M+H[1+]	-0.000400
	181.068600	M(C13)+H[1+]	-0.000300
	134.059700	M-HCOOH+H[1+]	-0.000400
	163.038300	M-NH3+H[1+]	-0.000700
	202.047200	M+Na[1+]	-0.000300
	181.070200	M(C13)+H[1+]	0.001300
	136.075200	M-CO2+H[1+]	-0.000500
	163.038700	M-NH3+H[1+]	-0.000300
C00978	N-Acetylserotonin; N-Acetyl-5-hydroxytryptamine	5	218.1055
	175.122700	M-CO2+H[1+]	-0.000300
	287.099900	M+HCOONa[1+]	-0.000300
	277.070800	M+NaCl[1+]	-0.000600
	220.117700	M(C13)+H[1+]	0.001500
C16586	2-Phenyl-1,3-propanediol monocarbamate	8	195.0895
	179.069700	M-NH3+H[1+]	-0.000600
	218.080800	M+Na[1+]	0.002000
	160.075300	M-H4O2+H[1+]	-0.000300
	197.100100	M(C13)+H[1+]	-0.000100
	264.086200	M+HCOONa[1+]	0.002000
C00455	Nicotinamide D-ribonucleotide; NMN; Nicotinamide mononucleotide; Nicotinamide ribonucleotide; Nicotinamide nucleotide; beta-Nicotinamide D-ribonucleotide; beta-Nicotinamide ribonucleotide; beta-Nicotinamide mononucleotide	8	334.0566
	337.060300	M(S34)+H[1+]	0.000600
	299.042300	M-H4O2+H[1+]	-0.000400
	337.060300	M(Cl37)+H[1+]	-0.000800
	334.054200	M[1+]	-0.002400
C00025	L-Glutamate	14	147.0532	C00025, C05938
	150.057800	M(Cl37)+H[1+]	0.000100
	150.057900	M(Cl37)+H[1+]	0.000200
	148.059900	M+H[1+]	-0.000600
	166.071700	M+H2O+H[1+]	0.000600
	130.049600	M-H2O+H[1+]	-0.000300
	102.054600	M-HCOOH+H[1+]	-0.000500
	120.065000	M-CO+H[1+]	-0.000500
	130.049400	M-H2O+H[1+]	-0.000500
	104.070200	M-CO2+H[1+]	-0.000500
	130.049300	M-H2O+H[1+]	-0.000600
	104.070300	M-CO2+H[1+]	-0.000400
	170.041800	M+Na[1+]	-0.000700
C13747	1,7-Dimethylxanthine	15	180.0647	C13747, C07480
	181.070200	M+H[1+]	-0.001800
	219.025500	M+K[1+]	-0.002000
	180.065100	M[1+]	0.000400
	203.052200	M+Na[1+]	-0.001800
	203.052100	M+Na[1+]	-0.001900
C16615	6-Methylthiopurine 5'-monophosphate ribonucleotide; 6-Methylthioinosine-5'-monophosphate	3	378.0399
	343.024300	M-H4O2+H[1+]	-0.001700
	417.001500	M+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-phenylalanine	2	197.0688
	181.048800	M-NH3+H[1+]	-0.000800
	180.065100	M-H2O+H[1+]	-0.000400
	181.049100	M-NH3+H[1+]	-0.000500
C02218	2-Aminoacrylate; Dehydroalanine	6	87.032
	88.039000	M+H[1+]	-0.000300
	106.049500	M+H2O+H[1+]	-0.000400
C00526	Deoxyuridine; 2-Deoxyuridine; 2'-Deoxyuridine	3	228.0746
	247.091800	M+H2O+H[1+]	-0.000700
	297.068000	M+HCOONa[1+]	-0.001300
	145.121500	M-HCOOK+H[1+]	0.000900
C00019	S-Adenosyl-L-methionine; S-Adenosylmethionine; AdoMet; SAM	2	398.1372
	211.068200	M+H+Na[2+]	0.001300
C14800	1-Nitronaphthalene-5,6-oxide	7	189.0426	C14802, C01717, C14800
	144.044200	M-HCOOH+H[1+]	-0.000300
	190.049500	M+H[1+]	-0.000400
	146.059700	M-CO2+H[1+]	-0.000400
	146.059600	M-CO2+H[1+]	-0.000500
	146.059800	M-CO2+H[1+]	-0.000300
C00062	L-Arginine; (S)-2-Amino-5-guanidinovaleric acid	14	174.1117
	197.100100	M+Na[1+]	-0.000900
	175.118200	M+H[1+]	-0.000800
	175.118300	M+H[1+]	-0.000700
	213.074100	M+K[1+]	-0.000400
	193.130400	M+H2O+H[1+]	0.000800
	176.121700	M(C13)+H[1+]	-0.000700
	158.091800	M-NH3+H[1+]	-0.000700
C14851	Benzo[a]pyrene-4,5-oxide	4	268.0888	C14849, C14851, C14850, C14556
	225.108300	M-CO2+H[1+]	0.002000
	241.101500	M-CO+H[1+]	0.000400
	223.092500	M-HCOOH+H[1+]	0.001800
	241.101000	M-CO+H[1+]	-0.000100
	271.089300	M(S34)+H[1+]	-0.002600
C00183	L-Valine	15	117.079	C00719, C00183
	140.067500	M+Na[1+]	-0.000800
	72.080400	M-HCOOH+H[1+]	-0.000500
	118.085800	M+H[1+]	-0.000500
	202.047200	M+HCOOK[1+]	-0.000400
	119.089100	M(C13)+H[1+]	-0.000600
	119.089200	M(C13)+H[1+]	-0.000500
	118.085600	M+H[1+]	-0.000700
	156.041400	M+K[1+]	-0.000400
	100.075400	M-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-histidine	4	271.1406
	290.159500	M+H2O+H[1+]	0.001000
	255.121500	M-NH3+H[1+]	0.000100
	226.141000	M-HCOOH+H[1+]	-0.001500
	244.154100	M-CO+H[1+]	0.001200
C05584	3-Methoxy-4-hydroxymandelate; Vanillylmandelic acid	8	198.0528
	181.049100	M-H2O+H[1+]	-0.000400
	198.052100	M[1+]	-0.000700
	163.038600	M-H4O2+H[1+]	-0.000300
	181.048800	M-H2O+H[1+]	-0.000700
	163.038800	M-H4O2+H[1+]	-0.000100
	163.038300	M-H4O2+H[1+]	-0.000600
	127.038500	M-C3H4O2+H[1+]	-0.000500
	163.038700	M-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-histidine	7	256.1172
	129.065500	M+2H[2+]	-0.000400
	189.138200	M-HCOONa+H[1+]	0.001200
	129.065300	M+2H[2+]	-0.000600
	315.081500	M+NaCl[1+]	-0.001500
	275.133400	M+H2O+H[1+]	-0.001600
	240.098600	M-NH3+H[1+]	0.000700
C16612	Citalopram aldehyde	8	295.1009
	149.059400	M(C13)+2H[2+]	-0.000000
	295.101000	M[1+]	0.000100
	212.147100	M-HCOOK+H[1+]	0.000200
	279.083300	M-NH3+H[1+]	0.001600
	295.101100	M[1+]	0.000200
C00364	dTMP; Thymidine 5'-phosphate; Deoxythymidine 5'-phosphate; Thymidylic acid; 5'-Thymidylic acid; Thymidine monophosphate; Deoxythymidylic acid; Thymidylate	4	322.0566
	381.024600	M+NaCl[1+]	0.002100
	277.060700	M-HCOOH+H[1+]	0.002200
	277.061000	M-HCOOH+H[1+]	0.002500
	381.024700	M+NaCl[1+]	0.002200
	173.028300	M+H+Na[2+]	0.001700
	173.028200	M+H+Na[2+]	0.001600
C00387	Guanosine	2	283.0917
	240.108600	M-CO2+H[1+]	-0.000600
	143.053400	M(C13)+2H[2+]	-0.001400
C12215	Iminoerythrose 4-phosphate; Imino-D-erythrose 4-phosphate	5	199.0246
	172.036500	M-CO+H[1+]	-0.000400
	154.025900	M-HCOOH+H[1+]	-0.000600
	156.041400	M-CO2+H[1+]	-0.000700
	116.070000	M-HCOOK+H[1+]	-0.000600
	132.044000	M-HCOONa+H[1+]	-0.000500
	132.044100	M-HCOONa+H[1+]	-0.000400
C02642	3-Ureidopropionate	9	132.0535	C00152, C02642
	155.042100	M+Na[1+]	-0.000700
	133.060200	M+H[1+]	-0.000600
	61.039200	M-C3H4O2+H[1+]	-0.000500
C16359		3	182.044	C16359, C16355
	137.045300	M-HCOOH+H[1+]	-0.000600
	241.007600	M+NaCl[1+]	-0.002300
	166.025400	M-NH3+H[1+]	0.000600
C00148	L-Proline	15	115.0633	C00148, C00763
	116.070000	M+H[1+]	-0.000600
	134.080500	M+H2O+H[1+]	-0.000700
	70.064800	M-HCOOH+H[1+]	-0.000400
	154.025900	M+K[1+]	-0.000200
	72.080400	M-CO2+H[1+]	-0.000400
	134.082400	M+H2O+H[1+]	0.001200
	117.073500	M(C13)+H[1+]	-0.000500
	138.052100	M+Na[1+]	-0.000500
C05379	Oxalosuccinate; Oxalosuccinic acid	10	190.0114
	191.017300	M+H[1+]	-0.001400
	147.028500	M-CO2+H[1+]	-0.000400
	212.998800	M+Na[1+]	-0.001900
	147.028400	M-CO2+H[1+]	-0.000500
	248.975600	M+NaCl[1+]	-0.001700
	248.976500	M+NaCl[1+]	-0.000800
C03765	4-Hydroxyphenylacetaldehyde; 2-(4-Hydroxyphenyl)acetaldehyde	6	136.0524
	139.054200	M(S34)+H[1+]	-0.001300
	109.064500	M-CO+H[1+]	-0.000200
	93.069600	M-CO2+H[1+]	-0.000300
	139.055300	M(S34)+H[1+]	-0.000200
	205.047000	M+HCOONa[1+]	-0.000100
	119.048900	M-H2O+H[1+]	-0.000200
	91.053900	M-HCOOH+H[1+]	-0.000400
C00330	Deoxyguanosine	11	267.0968	C00330, C00212
	268.101700	M+H[1+]	-0.002400
	240.108600	M-CO+H[1+]	-0.000500
	267.098400	M[1+]	0.001600
C00055	CMP; Cytidine-5'-monophosphate; Cytidylic acid	2	323.0519
	240.098600	M-HCOOK+H[1+]	0.000700
	296.064700	M-CO+H[1+]	0.000500
C00300	Creatine; alpha-Methylguanidino acetic acid; Methylglycocyamine	16	131.0695
	133.079000	M(C13)+H[1+]	-0.001200
	114.065700	M-H2O+H[1+]	-0.000500
	133.079500	M(C13)+H[1+]	-0.000700
	154.058100	M+Na[1+]	-0.000700
	131.070100	M[1+]	0.000600
	132.076100	M+H[1+]	-0.000700
	131.068200	M[1+]	-0.001300
C05394	3-Keto-beta-D-galactose	11	178.0477	C05394, C00198
	181.049100	M(S34)+H[1+]	-0.001700
	162.030000	M-NH3+H[1+]	0.001500
	247.041600	M+HCOONa[1+]	-0.000800
	143.033600	M-H4O2+H[1+]	-0.000200
	179.054500	M+H[1+]	-0.000500
	151.061200	M-CO+H[1+]	0.001200
	237.012700	M+NaCl[1+]	-0.000900
C07585	N-Acetylisoniazid; (N)1-Acetylisoniazid	6	179.0695
	144.056800	M-H4O2+H[1+]	0.001200
	179.069700	M[1+]	0.000200
CE5626	salsolinol 1-carboxylate	2	222.0766
	187.063800	M-H4O2+H[1+]	0.001100
	139.122500	M-HCOOK+H[1+]	-0.000100
	139.122700	M-HCOOK+H[1+]	0.000100
C05581	3-Methoxy-4-hydroxyphenylacetaldehyde	4	166.063
	131.048800	M-H4O2+H[1+]	-0.000300
	235.055800	M+HCOONa[1+]	-0.001900
	149.059400	M-H2O+H[1+]	-0.000300
	95.048800	M-C3H4O2+H[1+]	-0.000400
C05119	S-(3-Methylbutanoyl)-dihydrolipoamide	4	291.1327	C05118, C05119
	220.117700	M-C3H4O2+H[1+]	-0.001200
	147.075800	M(C13)+2H[2+]	0.000500
	293.142800	M(C13)+H[1+]	-0.000600
C00104	IDP; Inosine 5'-diphosphate; Inosine diphosphate	5	428.0134
	215.015700	M+2H[2+]	0.001700
	215.015500	M+2H[2+]	0.001500
	357.001200	M-C3H4O2+H[1+]	0.001600
	143.679400	M+3H[3+]	0.001000
C00093	sn-Glycerol 3-phosphate; Glycerophosphoric acid; D-Glycerol 1-phosphate; Glycerol-3-phosphate	2	172.0137
	241.007600	M+HCOONa[1+]	-0.000800
	105.033300	M-HCOONa+H[1+]	-0.000300
C03912	(S)-1-Pyrroline-5-carboxylate	8	113.0477	C03912, C03564
	70.064800	M-CO2+H[1+]	-0.000400
	132.065000	M+H2O+H[1+]	-0.000600
	86.059700	M-CO+H[1+]	-0.000300
	114.054700	M+H[1+]	-0.000300
	132.064900	M+H2O+H[1+]	-0.000700
C14876		4	207.0565
	210.060500	M(S34)+H[1+]	0.000900
	115.527500	M+H+Na[2+]	0.001000
	210.060500	M(Cl37)+H[1+]	-0.000500
C05647	Formyl-5-hydroxykynurenamine	10	208.0848	C05647, C00328
	210.095100	M(C13)+H[1+]	-0.000400
	209.091700	M+H[1+]	-0.000400
	137.070400	M-C3H4O2+H[1+]	-0.000600
	192.065200	M-NH3+H[1+]	-0.000400
	227.103000	M+H2O+H[1+]	0.000300
C00438	N-Carbamoyl-L-aspartate	2	176.0433
	133.060200	M-CO2+H[1+]	-0.000600
	261.010400	M+HCOOK[1+]	-0.001500
C02380	6-Mercaptopurin	7	152.0157	C01756, C02380
	152.015600	M[1+]	-0.000100
	152.016100	M[1+]	0.000400
	154.025900	M(C13)+H[1+]	-0.000500
C07535	Benzpyrene; Benzo[a]pyrene	9	252.0939
	185.113500	M-HCOONa+H[1+]	-0.000300
	337.060300	M+HCOOK[1+]	-0.002200
	225.108300	M-CO+H[1+]	0.002100
	235.091600	M-H2O+H[1+]	0.001000
	236.072700	M-NH3+H[1+]	-0.002000
	127.053900	M+2H[2+]	-0.000300
	217.081400	M-H4O2+H[1+]	0.001400
C00407	L-Isoleucine	14	131.0946	C00123, C00407
	133.104700	M(C13)+H[1+]	-0.000600
	60.080400	M-C3H4O2+H[1+]	-0.000400
	132.101500	M+H[1+]	-0.000400
	114.091100	M-H2O+H[1+]	-0.000200
	133.104600	M(C13)+H[1+]	-0.000700
	86.096000	M-HCOOH+H[1+]	-0.000500
	154.083400	M+Na[1+]	-0.000500
	132.101400	M+H[1+]	-0.000500
	154.083200	M+Na[1+]	-0.000700
	104.106500	M-CO+H[1+]	-0.000400
C00439	N-Formimino-L-glutamate; N-Formimidoyl-L-glutamate	7	174.0641
	129.065300	M-HCOOH+H[1+]	-0.000700
	147.075800	M-CO+H[1+]	-0.000600
	129.065500	M-HCOOH+H[1+]	-0.000500
	88.039000	M+2H[2+]	-0.000300
	176.073700	M(C13)+H[1+]	-0.001100
C06205	1,2-Dihydronaphthalene-1,2-diol	13	162.0681
	117.069700	M-HCOOH+H[1+]	-0.000300
	145.064500	M-H2O+H[1+]	-0.000300
	127.053900	M-H4O2+H[1+]	-0.000300
	163.074600	M+H[1+]	-0.000800
	91.053900	M-C3H4O2+H[1+]	-0.000400
	119.085100	M-CO2+H[1+]	-0.000500
	181.084800	M+H2O+H[1+]	-0.001200
	231.064700	M+HCOONa[1+]	0.001900
	135.079900	M-CO+H[1+]	-0.000500
C06612	cis-3-Chloro-2-propene-1-ol	3	92.0029	C06611, C06612
	176.970300	M+HCOOK[1+]	-0.001200
	130.964700	M+K[1+]	-0.001000
C06055	O-Phospho-4-hydroxy-L-threonine; 4-(Phosphonooxy)-threonine; 4-(Phosphonooxy)-L-threonine	3	215.0195
	172.036500	M-CO2+H[1+]	-0.000500
	148.039100	M-HCOONa+H[1+]	-0.000300
	132.064900	M-HCOOK+H[1+]	-0.000600
	132.065000	M-HCOOK+H[1+]	-0.000500
C00780	3-(2-Aminoethyl)-1H-indol-5-ol; Serotonin; 5-Hydroxytryptamine; Enteramine	3	176.095
	160.075300	M-NH3+H[1+]	-0.000500
	159.091100	M-H2O+H[1+]	-0.000600
	195.112500	M+H2O+H[1+]	-0.000400
C02918	1-Methylnicotinamide	8	137.0715	1mncam, C02918
	160.059700	M+Na[1+]	-0.001100
	160.059800	M+Na[1+]	-0.001000
	137.070400	M[1+]	-0.001100
C14799		6	264.0456
	265.052100	M+H[1+]	-0.000800
	247.041600	M-H2O+H[1+]	-0.000700
C00785	Urocanate; Urocanic acid	2	138.0429
	177.006600	M+K[1+]	0.000900
C05127	N-Methylhistamine; 1-Methylhistamine; 1-Methyl-4-(2-aminoethyl)imidazole; Ntau-Methylhistamine	4	125.0953
	194.088800	M+HCOONa[1+]	-0.001200
	144.112600	M+H2O+H[1+]	-0.000600
	164.059200	M+K[1+]	0.001100
C16635	5'-Deoxy-5-fluorocytidine	9	245.0812
	246.089900	M+H[1+]	0.001400
	247.091800	M(C13)+H[1+]	-0.000100
	202.100200	M-CO2+H[1+]	0.001500
	229.060900	M-NH3+H[1+]	-0.001100
C05660	5-Methoxyindoleacetate	14	205.0739
	170.061200	M-H4O2+H[1+]	0.001200
	188.070300	M-H2O+H[1+]	-0.000300
	206.080800	M+H[1+]	-0.000400
	207.084200	M(C13)+H[1+]	-0.000400
	228.062800	M+Na[1+]	-0.000400
	188.070000	M-H2O+H[1+]	-0.000600
	170.059400	M-H4O2+H[1+]	-0.000600
	134.059700	M-C3H4O2+H[1+]	-0.000400
	160.075300	M-HCOOH+H[1+]	-0.000500
C00352	D-Glucosamine 6-phosphate	4	259.0457	C12214, C00352
	192.065200	M-HCOONa+H[1+]	-0.000400
	278.064300	M+H2O+H[1+]	0.000700
	261.057200	M(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.

Connection Report

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