Table_Of_Identified_Endogenous_Molecules.xlsx
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Table of Endogenous matched molecules
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Peaks were matched to within 2.5ppm of the Monoisotopic mass shown. The chemical formula listed corresponds to this mass and is a possible endogenous molecule in human urine, however, in some cases other formulas could fit the mass.
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The chemical names given are taken from the Human Urine Metabalome database (see reference 13). In most cases one of these chemical identifications will be correct, however, they are indestinguishable from other possible isomers.
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Identified Monoisotopic Mass (2.5 ppm)
Possible Chemical FormulaPossible Endogenous Molecules
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31.0422CH5NMethylamine
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32.0374H4N2Hydrazine
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33.0215H3NOHydroxylamine
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44.0262C2H4OAcetaldehyde
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45.0578C2H7NDimethylamine; Ethylamine
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58.0419C3H6OAcetone
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59.0483CH5N3Guanidine
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60.0211C2H4O2Acetic acid
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60.0324CH4N2OUrea
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60.0575C3H8OIsopropyl alcohol
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60.0687C2H8N21,2-Ethanediamine
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61.0528C2H7NOEthanolamine
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68.0262C4H4OFuran
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72.0211C3H4O2Pyruvaldehyde; Malondialdehyde
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72.0575C4H8OButanone
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73.0528C3H7NO
N,N-Dimethylformamide; Aminoacetone
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73.0640C2H7N3Methylguanidine
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74.0004C2H2O3Glyoxylic acid
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74.0368C3H6O2Propionic acid; Hydroxyacetone
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74.0844C3H10N2
1,3-Diaminopropane; 1,2 Diaminopropane
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75.0320C2H5NO2Glycine; Acetohydroxamic Acid
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75.0684C3H9NOTrimethylamine N-oxide
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76.0160C2H4O3Glycolic acid
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77.0299C2H7NSCysteamine
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77.9872C2H3ClOChloroacetaldehyde
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82.0419C5H6O2-Methylfuran
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88.0160C3H4O3Pyruvic acid
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88.0524C4H8O2
Butyric acid; Isobutyric acid; Acetoin; Ethyl acetate
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88.1000C4H12N2Putrescine
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89.0477C3H7NO2Beta-Alanine; L-Alanine; Sarcosine
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89.9953C2H2O4Oxalic acid
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90.0317C3H6O3
L-Lactic acid; Hydroxypropionic acid; Glyceraldehyde; D-Lactic acid; Dihydroxyacetone
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92.0473C3H8O3Glycerol
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93.0578C6H7NAniline
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94.0089C2H6O2SDimethyl sulfone
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97.9769H3O4PPhosphoric acid
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98.0368C5H6O22-Furanmethanol
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100.0524C5H8O2
4-Pentenoic acid; Dihydro-5-methyl-2(3H)-furanone
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100.0888C6H12O
3-Hexanone; Methyl isobutyl ketone; 2-Oxohexane; Hexanal
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102.0317C4H6O3
2-Ketobutyric acid; Acetoacetic acid; Succinic acid semialdehyde
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102.0681C5H10O2
Isovaleric acid; Valeric acid; Ethylmethylacetic acid; (S)-2-Methylbutanoic acid; 1-Hydroxy-2-pentanone
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102.1157C5H14N2Cadaverine
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103.0633C4H9NO2
Dimethylglycine; Gamma-Aminobutyric acid; L-Alpha-aminobutyric acid; D-Alpha-aminobutyric acid; 2-Aminoisobutyric acid; (S)-b-aminoisobutyric acid; 3-Aminoisobutanoic acid
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104.0110C3H4O4Malonic acid; Hydroxypyruvic acid
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104.0473C4H8O3
2-Hydroxybutyric acid; (R)-3-Hydroxybutyric acid; (S)-3-Hydroxyisobutyric acid; (R)-3-Hydroxyisobutyric acid; 3-Hydroxybutyric acid; (S)-3-Hydroxybutyric acid; 4-Hydroxybutyric acid; Alpha-Hydroxyisobutyric acid
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104.0586C3H8N2O22,3-Diaminopropionic acid
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105.0426C3H7NO3L-Serine; D-Serine
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106.0266C3H6O4Glyceric acid; L-Glyceric acid
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108.0211C6H4O2Quinone
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108.0575C7H8Op-Cresol; m-Cresol; o-Cresol; Anisole
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109.0197C2H7NO2SHypotaurine
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109.0528C6H7NO4-Aminophenol
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110.0368C6H6O2Pyrocatechol; Hydroquinone
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111.0320C5H5NO2Pyrrole-2-carboxylic acid
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111.0433C4H5N3OCytosine
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111.0796C5H9N3Histamine; Betazole
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112.0160C5H4O32-Furoic acid
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112.0273C4H4N2O2Uracil; 4-Carboxypyrazole
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113.0589C4H7N3OCreatinine
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113.9929C2HF3O2Trifluoroacetic acid
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114.0429C4H6N2O2Dihydrouracil; N-Methylhydantoin
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114.1045C7H14O
2-Heptanone; 4-Heptanone; 5-Methyl-2-hexanone; 1-Methylcyclohexanol
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115.0633C5H9NO2L-Proline; D-Proline
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116.0110C4H4O4Fumaric acid; Maleic acid
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116.0473C5H8O3
Alpha-ketoisovaleric acid; Levulinic acid; 2-Oxovaleric acid; 2-Methylacetoacetic acid
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116.0837C6H12O2Caproic acid; Isocaproic acid
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117.0426C4H7NO3Acetylglycine
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117.0538C3H7N3O2Guanidoacetic acid
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117.0578C8H7NIndole
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117.0790C5H11NO2
Betaine; L-Valine; 5-Aminopentanoic acid; Norvaline; Amyl Nitrite
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118.0266C4H6O4Methylmalonic acid; Succinic acid
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118.0630C5H10O3
2-Methyl-3-hydroxybutyric acid; 2-Ethylhydracrylic acid; 2-Hydroxy-3-methylbutyric acid; 3-Hydroxyvaleric acid; 3-Hydroxyisovaleric acid; 2-Hydroxyvaleric acid; 2-Hydroxy-2-methylbutyric acid; 4-Hydroxyisovaleric acid
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118.0742C4H10N2O2
2,4-Diaminobutyric acid; L-2,4-diaminobutyric acid
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119.0219C3H5NO4Aminomalonic acid
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119.0582C4H9NO3
L-Threonine; L-Homoserine; L-Allothreonine; Hydroxyethyl glycine
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120.0245C4H8O2S3-Methylthiopropionic acid
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120.0423C4H8O4
(S)-3,4-Dihydroxybutyric acid; 2,4-Dihydroxybutanoic acid; 4-Deoxyerythronic acid; 4-Deoxythreonic acid; A,b-Dihydroxyisobutyric acid
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120.0575C8H8O2,3-Dihydrobenzofuran
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121.0197C3H7NO2SL-Cysteine
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121.0891C8H11N
1-Phenylethylamine; Phenylethylamine; 2,6-Dimethylaniline
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122.0480C6H6N2ONiacinamide
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122.0579C4H10O4Erythritol; D-Threitol
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122.0732C8H10O4-Ethylphenol
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123.0320C6H5NO2
Nicotinic acid; Picolinic acid; Isonicotinic acid
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124.0524C7H8O24-Methylcatechol; Guaiacol
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125.0147C2H7NO3STaurine
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125.0953C6H11N31-Methylhistamine; 3-Methylhistamine
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125.9987C2H6O4S2-Hydroxyethanesulfonate
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126.0317C6H6O3
1,2,3-Trihydroxybenzene; 5-Methylfuran-2-carboxylic acid
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126.0429C5H6N2O2Thymine; Imidazoleacetic acid
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126.0542C4H6N4O5-Aminoimidazole-4-carboxamide
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126.1045C8H14O(E)-2-octenal
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128.0473C6H8O3
3-Hydroxy-4,5-dimethyl-2(5H)-furanone
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128.0586C5H8N2O2Dihydrothymine
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129.0426C5H7NO3Pyroglutamic acid; dimethadione
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Urine_Molecule_Library_01_Endog