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The Power of Precision
Metabolite High Resolution MS/MS Spectral Library
For use with the X500R QTOF system powered by SCIEX OS
The Metabolite HR-MS/MS library contains the high resolution MS/MS spectra in positive and negative ion mode (where appropriate) comprising more than 432 compounds. The high resolution library is designed for library searching against high resolution product ion data generated on the TripleTOF series of instruments. The library is accessible through MasterView 1.1. This kit includes one Metabolite HR-MS/MS Spectral Library 1.0 DVD and a single 1 year expiring license. After the one year expiration, the license must be renewed to continue to have access to the library.
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| Compound Name - Positive | Compound Name - Negative |
|---|---|
| (+)-(S)-Carvone | (R)-3-Hydroxybutyric acid |
| (R)-lipoic acid | (R)-lipoic acid |
| 1,11-Undecanedicarboxylic acid" | "1,11-Undecanedicarboxylic acid |
| 1,1-Dimethylbiguanide" | "1,3,7-Trimethyluric acid |
| 1,3,7-Trimethyluric acid" | "1,3-Dimethyluric acid |
| 1,3-Dimethyluracil" | "1,9-Dimethyluric acid |
| 1,3-Dimethyluric acid" | 11a-Hydroxyprogesterone |
| 1,9-Dimethyluric acid" | 12-Hydroxydodecanoic acid |
| 11a-Hydroxyprogesterone | 13-cis-Retinoic acid |
| 12-Hydroxydodecanoic acid | 17a-Ethynylestradiol |
| 13-cis-Retinoic acid | 1-Methyladenosine |
| 16b-Hydroxyestradiol | 1-Methylguanine |
| 16b-Hydroxyestradiol, NH4+" | 1-Methylhistidine |
| 16-Dehydroprogesterone | "2,2-Dimethylsuccinic acid |
| 17a-Ethynylestradiol | "2,3-Diaminopropionic acid |
| 17-Hydroxyprogesterone | "2,4-Diamino-6-hydroxypyrimidine |
| 1-Methyladenosine | "2,4-Dihydroxybenzoic acid |
| 1-Methylguanine | "2,5-Furandicarboxylic acid |
| 1-Methylhistidine | "2,6-Dihydroxybenzoic acid |
| 2,2-Dimethylsuccinic acid" | 2-Amino-3-phosphonopropionic acid |
| 2,3-Diaminopropionic acid" | 2-Aminobenzoic acid |
| 2,4-Diamino-6-hydroxypyrimidine" | 2-Chlorobenzoic acid |
| 2,4-Dihydroxybenzoic acid" | 2'-Deoxyguanosine 5'-monophosphate |
| 2,6-Dihydroxybenzoic acid" | 2-Ethyl-2-Hydroxybutyric acid |
| 2-Amino-3-phosphonopropionic acid | 2-Furoic acid |
| 2-Aminobenzoic acid | 2-Furoylglycine |
| 2-Chlorobenzoic acid | 2-Hydroxy-2-methylbutyric acid |
| 2'-Deoxyguanosine 5'-monophosphate | 2-Hydroxybutyric acid |
| 2-Furoylglycine | 2-Hydroxycaproic acid |
| 2-Hydroxyphenethylamine | 2-Isopropylmalic acid |
| 2-Isopropylmalic acid | 2-Ketobutyric acid |
| 2-Isopropylmalic acid, NH4+" | 2-Methyl-3-ketovaleric acid |
| 2-Methoxyestradiol | 2-Methylglutaric acid |
| 2-Methylglutaric acid | 2-Phenylaminoadenosine |
| 2-Methylhippuric acid | 2-Phenylbutyric acid |
| 2-Methylhippuric acid | 2-Phenylglycine |
| 2-Phenylaminoadenosine | 2-Pyrocatechuic acid |
| 2-Phenylbutyric acid | "3,4,5-Trimethoxycinnamic acid |
| 2-Phenylglycine | "3,4-Dihydroxybenzeneacetic acid |
| 2-Piperidinone | "3,4-Dihydroxymandelic acid |
| 2-Pyrocatechuic acid | "3,5-Diiodo-L-tyrosine |
| 2-Pyrrolidinone | 3-Aminoisobutanoic acid |
| 3,4,5-Trimethoxycinnamic acid" | 3-Aminosalicylic acid |
| 3,4-Dihydroxybenzeneacetic acid" | 3b-Hydroxy-5-cholenoic acid |
| 3,5-Diiodo-L-tyrosine" | 3-Chlorotyrosine |
| 3-Aminoisobutanoic acid | 3-Cresotinic acid |
| 3-Chlorotyrosine | 3-Hexenedioic acid |
| 3-Hexenedioic acid | 3-Hydroxybenzoic acid |
| 3-Hydroxydodecanoic acid, NH4+" | 3-Hydroxybutyric acid |
| 3-Hydroxydodecanoic acid | 3-Hydroxydodecanoic acid |
| 3-Indolepropionic acid | 3-Indolepropionic acid |
| 3-Methoxybenzenepropanoic acid | 3-Methoxybenzenepropanoic acid |
| 3-Methoxytyramine | 3-Methoxytyrosine |
| 3-Methoxytyrosine | 3-Methyladenine |
| 3-Methyladenine | 3-Methyladipic acid |
| 3-Methyladipic acid | 3-Methylhistidine |
| 3-Methylhistidine | 3-Nitrotyrosine |
| 3-Methylindole | 3-Oxocholic acid |
| 3-Nitrotyrosine | 3-Phenoxypropionic acid |
| 3-Phenylbutyric acid | 3-Phenylbutyric acid |
| 3-Phosphoglyceric acid | 3-Phosphoglyceric acid |
| 3-Pyridylacetic acid | 3-Pyridylacetic acid |
| 4-Aminohippuric acid | 4-Aminohippuric acid |
| 4-Ethylbenzoic acid | 4-Chlorobenzoic acid |
| 4-Guanidinobutanoic acid | 4-Ethylbenzoic acid |
| 4-Hydroxy-3-methylbenzoic acid | 4-Guanidinobutanoic acid |
| 4-Hydroxybenzoic acid | 4-Hydroxy-3-methylbenzoic acid |
| 4-Hydroxycyclohexylcarboxylic acid | 4-Hydroxybenzoic acid |
| 4-Hydroxyproline | 4-Hydroxycyclohexylcarboxylic acid |
| 4-Methoxycinnamic acid | 4-Hydroxyphenylpyruvic acid |
| 5alpha-Cholestanone | 4-Hydroxyproline |
| 5-Aminolevulinic acid | 4-Methoxycinnamic acid |
| 5-Aminopentanoic acid | 4-Methoxycinnamic acid |
| 5-Hydroxyindoleacetic acid | 4-Methylcatechol |
| 5-Hydroxylysine | 5-Aminolevulinic acid |
| 5-Hydroxymethyluracil | 5-Aminopentanoic acid |
| 5-Methoxydimethyltryptamine | 5-Hydroxylysine |
| 5-Methoxytryptamine | 5-Hydroxymethyluracil |
| 5-Methoxytryptophan | 5-Methoxysalicylic acid |
| 5-Methoxytryptophol | 5-Methoxytryptamine |
| 5'-Methylthioadenosine | 5-Methoxytryptophan |
| 5-Thymidylic acid | 5-Methoxytryptophol |
| 6-Dimethylaminopurine | 5'-Methylthioadenosine |
| 6-Hydroxydopamine | 5-Phenylvaleric acid |
| 6-Hydroxynicotinic acid | 5-Thymidylic acid |
| 6-Methyladenine | 6-Dimethylaminopurine |
| 6-Phosphogluconic acid | 6-Hydroxydopamine |
| 7-Ketocholesterol | 6-Hydroxynicotinic acid |
| 7-Methylguanine | 6-Methyladenine |
| 7-Methylxanthine | 6-Methyladenine |
| 9-Methyluric acid | 6-Phosphogluconic acid |
| Compound Name - Positive | Compound Name - Negative |
|---|---|
| Acetaminophen | 7a-Hydroxy-3-oxo-5b-cholanoic acid |
| Acetylcysteine | 7-Methylguanine |
| Acetylglycine | 7-Methylxanthine |
| Adenine | 9-Methyluric acid |
| Adenosine | Acetaminophen |
| Adenosine 2',3'-cyclic phosphate" | Acetylcysteine |
| Adenosine monophosphate | Acetylglycine |
| Adenosine triphosphate | Adenine |
| ADP | Adenosine |
| Allantoin | "Adenosine 2',3'-cyclic phosphate |
| All-trans-retinoic acid | Adenosine monophosphate |
| Alpha-Aspartyl-lysine | Adenosine triphosphate |
| Alpha-Lactose | ADP |
| Alpha-Linolenic acid | Allantoic acid |
| Aminoadipic acid | Allantoin |
| Aminocaproic acid | Allose |
| Androstanedione,NH4+" | All-trans-retinoic acid |
| Androstanedione | Alpha-Aspartyl-lysine |
| Androstenedione, NH4+" | Alpha-D-Glucose |
| Androstenedione | Alpha-Hydroxyhippuric acid |
| Androsterone, NH4+" | Alpha-Hydroxyisobutyric acid |
| Androsterone | Alpha-ketoisovaleric acid |
| Argininosuccinic acid | Alpha-Lactose |
| Ascorbic acid | Alpha-Linolenic acid |
| Aspartame | Aminoadipic acid |
| Atenolol | Aminocaproic acid |
| Azelaic acid | Arachidic acid |
| Benzamide | Argininosuccinic acid |
| Benzocaine | Ascorbic acid |
| Beta-Alanine | Aspartame |
| Betaine | Aspirin |
| Beta-Leucine | Azelaic acid |
| Beta-N-Acetylglucosamine | Benzenebutanoic acid |
| Biocytin | Beta-Alanine |
| Biotin | Beta-Leucine |
| Caffeic acid | Beta-N-Acetylglucosamine |
| Canrenone | Bilirubin |
| Carnosine | Biocytin |
| Chalcone | Biotin |
| Chenodeoxycholic acid | Butyric acid |
| Chlorogenic acid | Caffeic acid |
| Cholestenone | Capric acid |
| Cinnamic acid | Caprylic acid |
| Citraconic acid | Carnosine |
| Citric acid | Cellobiose |
| Citrulline | Chenodeoxycholic acid |
| Clotrimazole | Chlorogenic acid |
| Coproporphyrin I | Cholesterol sulfate |
| Cortexolone | Cholic acid |
| Corticosterone | Cinnamic acid |
| Cortisol | "cis,cis-Muconic acid |
| Cortisone | Citraconic acid |
| Cotinine | Citric acid |
| Cotinine | Citrulline |
| Creatine | Coproporphyrin I |
| Creatinine | Cortexolone |
| Cyclic AMP | Corticosterone |
| Cytidine monophosphate | Cortisol |
| Cytidine triphosphate | Cortisone |
| Cytidine triphosphate | Creatine |
| Cytosine | Creatinine |
| Daidzein | Cyclic AMP |
| D-Alanine | Cytidine monophosphate |
| D-Alpha-aminobutyric acid | Cytidine triphosphate |
| Danazol | Cytosine |
| D-Arabitol | Daidzein |
| dCMP | Daidzein |
| Dehydroepiandrosterone | D-Alanine |
| Delta-Hexanolactone | D-Alpha-aminobutyric acid |
| Deoxyadenosine monophosphate | D-Arabitol |
| Deoxycorticosterone, NH4+" | D-Arginine |
| Deoxycorticosterone | dCMP |
| Deoxycytidine | Dehydroascorbic acid |
| Deoxyguanosine | Deoxyadenosine monophosphate |
| Deoxyinosine | Deoxycholic acid |
| Deoxyuridine | Deoxycytidine |
| Dextromethorphan | Deoxyguanosine |
| D-Glutamine | Deoxyinosine |
| dGTP | Desaminotyrosine |
| Diaminopimelic acid | D-Fructose |
| Diethanolamine | D-Galactose |
| Diethylthiophosphate | D-Glucose |
| Dihydrouracil | "D-Glucurono-6,3-lactone |
| Dimethyl sulfone | D-Glutamine |
| Dimethylglycine | dGTP |
| Diphenhydramine | Diaminopimelic acid |
| DL-2-Aminooctanoic acid | Diethylthiophosphate |
| D-Lysine | Dihydrouracil |
| Dodecanedioic acid | Dimethylglycine |
| Dodecanedioic acid, NH4+" | Dimethylmalonic acid |
| Dopamine | DL-2-Aminooctanoic acid |
| Doxylamine | D-Lactic acid |
| D-Pantethine | D-Lysine |
| D-Pantethine | D-Mannose |
| D-Xylitol | Dodecanedioic acid |
| Ellagic acid | Dodecanoic acid |
| Epicatechin | Dopamine |
| Estriol | D-Pantethine |
| Estrone | D-Ribose 5-phosphate |
| Estrone, NH4+" | D-Tagatose |
| Ethenodeoxyadenosine | D-threo-Isocitric acid |
| FAD | D-Xylitol |
| Famotidine | D-Xylose |
| FAPy-adenine | D-Xylulose |
| Flavin Mononucleotide | Elaidic acid |
| Furosemide | Ellagic acid |
| Compound Name - Positive | Compound Name - Negative |
|---|---|
| Galactitol | Epicatechin |
| Galactonic acid | Erucic acid |
| Gamma-Aminobutyric acid | Erythritol |
| Gamma-Butyrolactone | Estradiol |
| Gamma-Caprolactone | Estriol |
| Genistein | Estrone |
| Gluconic acid | FAD |
| Gluconolactone | Famotidine |
| Glucosamine 6-phosphate | FAPy-adenine |
| Glucose 1-phosphate | Flavin Mononucleotide |
| Glucose 6-phosphate | Fructose 6-phosphate |
| Glutaric acid | Fumaric acid |
| Glutathione | Furosemide |
| Glycerol 3-phosphate | Galactitol |
| Glycerophosphocholine | Galactonic acid |
| Glycine | Galacturonic acid |
| Glycocholic acid | Gallic acid |
| Glycyl-glycine | Gamma-Aminobutyric acid |
| Glycyl-L-leucine | Genistein |
| Glycylproline | Gentisic acid |
| Glycyrrhetinic acid | Glucaric acid |
| Guaifenesin | Gluconic acid |
| Guanidinosuccinic acid | Gluconolactone |
| Guanosine | Glucosamine 6-phosphate |
| Guanosine diphosphate | Glucose 1-phosphate |
| Guanosine monophosphate | Glucose 6-phosphate |
| Guanosine triphosphate | Glutaric acid |
| Hematoporphyrin IX | Glutathione |
| Hesperidin | Glyceric acid |
| Hexadecanedioic acid | Glycerol 3-phosphate |
| Hippuric acid | Glycerophosphocholine |
| Histamine | Glycine |
| Homocitrulline | Glycocholic acid |
| Homogentisic acid | Glycyl-glycine |
| Homo-L-arginine | Glycyl-L-leucine |
| Homovanillic acid | Glycylproline |
| Hydrocinnamic acid, NH4+" | Glycyrrhetinic acid |
| Hydrocinnamic acid | Guaiacol |
| Hydroxykynurenine | Guanidinosuccinic acid |
| Hypotaurine | Guanosine |
| Ibuprofen | Guanosine diphosphate |
| Imidazoleacetic acid | Guanosine monophosphate |
| Imipramine | Guanosine triphosphate |
| Indole-3-carboxylic acid | Hematoporphyrin IX |
| Indoleacetic acid | Hemin |
| Indoleacrylic acid | Heptadecanoic acid |
| Indolelactic acid, NH4+" | Hesperidin |
| Indolelactic acid | Hexadecanedioic acid |
| Indoxyl | Hippuric acid |
| Inosine | Histamine |
| Inosinic acid | Homocitrulline |
| Iodotyrosine | Homogentisic acid |
| Isocitric acid | Homo-L-arginine |
| Isoeugenol | Homovanillic acid |
| Isoferulic acid | Hydrochlorothiazide |
| Isovalerylglycine | Hydrocinnamic acid |
| Isoxanthopterin | Hydroxykynurenine |
| Kaempferol | Hydroxyphenyllactic acid |
| L-Acetylcarnitine | Hydroxypropionic acid |
| L-Alanine | Hyodeoxycholic acid |
| L-Alloisoleucine | Hypotaurine |
| L-Alpha-aminobutyric acid | Ibuprofen |
| Lansoprazole | Imidazoleacetic acid |
| L-Arabitol | Indole-3-carbinol |
| L-Arginine | Indole-3-carboxylic acid |
| L-Asparagine | Indoleacetic acid |
| L-Aspartyl-L-phenylalanine | Indoleacrylic acid |
| L-Carnitine | Indolelactic acid |
| L-Cystathionine | Indoxyl |
| L-Cysteine | Inosine |
| L-Dihydroorotic acid | Inosine triphosphate |
| Levofloxacin | Inosinic acid |
| L-Glutamic acid | Iodotyrosine |
| L-Glutamine | Isocitric acid |
| L-Histidine | Isoeugenol |
| L-Histidinol | Isoferulic acid |
| L-Homocysteic acid | Isomaltose |
| L-Homoserine | Isovalerylglycine |
| Liothyronine | Isoxanthopterin |
| Lipoamide | Itaconic acid |
| L-Isoleucine | Kaempferol |
| L-Leucine | Ketoleucine |
| L-Lysine | L-3-Phenyllactic acid |
| L-Methionine | Lactulose |
| L-Norleucine | L-Alanine |
| Loratadine | L-Alloisoleucine |
| L-Phenylalanine | L-Alpha-aminobutyric acid |
| L-Proline | Lansoprazole |
| L-Serine | L-Arabitol |
| L-Threonine | L-Arginine |
| L-Tryptophan | L-Asparagine |
| L-Tyrosine | L-Aspartyl-L-phenylalanine |
| Luteolin | L-Cystathionine |
| L-Valine | L-Cysteine |
| Compound Name - Positive | Compound Name - Negative |
|---|---|
| Maltitol | L-Dihydroorotic acid |
| Maltotriose | Leucinic acid |
| m-Aminobenzoic acid | Levofloxacin |
| Mannitol | Levulinic acid |
| Medroxyprogesterone | L-Fucose |
| Melatonin | L-Glutamic acid |
| Menadione | L-Glutamine |
| Mesoporphyrin IX | L-Histidine |
| Methionine sulfoxide | L-Histidinol |
| Methylcysteine | L-Homocysteic acid |
| Methylglutaric acid | L-Homoserine |
| Methylguanidine | Linoleic acid |
| Methylsuccinic acid | Liothyronine |
| Metoprolol | L-Isoleucine |
| Monoethyl malonic acid | Lithocholic acid |
| Monomethyl glutaric acid | L-Leucine |
| N-Acetyl-D-glucosamine | L-Lysine |
| N-Acetylgalactosamine, NH4+" | L-Malic acid |
| N-Acetylgalactosamine | L-Methionine |
| N-Acetylglutamic acid | L-Norleucine |
| N-Acetyl-L-alanine | L-Phenylalanine |
| N-Acetyl-L-methionine | L-Proline |
| N-Acetyl-L-phenylalanine | L-Serine |
| N-Acetylmannosamine | L-Sorbose |
| N-Acetylneuraminic acid | L-Threonine |
| N-Acetylputrescine | L-Tryptophan |
| N-Acetylserotonin | L-Tyrosine |
| NADH | Luteolin |
| N-Alpha-acetyllysine | L-Valine |
| Naproxen | Malic acid |
| N-Formyl-L-methionine | Malonic acid |
| Niacinamide | Maltitol |
| Nicotinic acid | Maltotriose |
| Nicotinuric acid | m-Aminobenzoic acid |
| N-Methyl-a-aminoisobutyric acid | Mandelic acid |
| N-Methylnicotinamide | Mannitol |
| Normetanephrine | Mannose 6-phosphate |
| Nutriacholic acid | m-Chlorobenzoic acid |
| Omeprazole | Medroxyprogesterone |
| Ornithine | Melatonin |
| Orotic acid | Melibiose |
| o-Tyrosine | Mesaconic acid |
| p-Aminobenzoic acid | Mesoporphyrin IX |
| p-Anisic acid | Methionine sulfoxide |
| Pantothenic acid | Methylcysteine |
| PC(16:0/16:0) | Methylglutaric acid |
| Perillic acid | Methylmalonic acid |
| Phenylacetylglycine | Methylsuccinic acid |
| Phenylephrine | Mevalonic acid |
| Phenylpropanolamine | Monomethyl glutaric acid |
| Phloretin | Myoinositol |
| Phosphocreatine | Myristic acid |
| Phosphoenolpyruvic acid | N-Acetyl-D-glucosamine |
| Phosphonoacetate | N-Acetylgalactosamine |
| Phosphorylcholine | N-Acetylglutamic acid |
| Phosphoserine | N-Acetyl-L-alanine |
| Phthalic acid | N-Acetyl-L-methionine |
| Picolinic acid | N-Acetyl-L-phenylalanine |
| Pimelic acid | N-Acetylmannosamine |
| Pipecolic acid | N-Acetylneuraminic acid |
| Pregnenolone sulfate | N-Acetylputrescine |
| Pregnenolone sulfate, NH4+" | N-Acetylserotonin |
| Propranolol | NADH |
| Purine | N-Alpha-acetyllysine |
| Pyridoxal 5'-phosphate | Naproxen |
| Pyridoxamine | Nervonic acid |
| Pyridoxine | N-Formyl-L-methionine |
| Pyroglutamic acid | Niacinamide |
| Pyrrole-2-carboxylic acid | Nicotinic acid |
| Pyrrolidonecarboxylic acid | Nicotinuric acid |
| Quercetin | N-Methylhydantoin |
| Quinaldic acid | Nonadecanoic acid |
| Quinolinic acid | Normetanephrine |
| Compound Name - Positive | Compound Name - Negative |
|---|---|
| Raffinose | Nutriacholic acid |
| Ranitidine | Octadecanedioic acid |
| Retinal | Oleic acid |
| Riboflavin | Omeprazole |
| Ribothymidine | Ornithine |
| Rutin | Orotic acid |
| Sarcosine | o-Tyrosine |
| Scopolamine | Oxoadipic acid |
| Senecioic acid | Oxoglutaric acid |
| Serotonin | PA(16:0/16:0) |
| Sorbitol | p-Aminobenzoic acid |
| Sphinganine | p-Anisic acid |
| Suberic acid | Pantothenic acid |
| Succinic acid | Pentadecanoic acid |
| Succinylacetone | Perillic acid |
| Succinylacetone, NH4+" | Phenylacetaldehyde |
| Taurine | Phenylacetylglycine |
| Taurocholic acid | Phenylephrine |
| Taurodeoxycholic acid | Phenylglyoxylic acid |
| Testosterone | Phenylpropiolic acid |
| Theobromine | Phloretin |
| Thymidine | Phosphocreatine |
| Thymine | Phosphoenolpyruvic acid |
| trans-Cinnamic acid | Phosphonoacetate |
| trans-Ferulic acid | Phosphoserine |
| Traumatic acid | Phthalic acid |
| Triamterene | Picolinic acid |
| Trigonelline | Pimelic acid |
| Trimethylamine | Pipecolic acid |
| Trimethylamine | Pregnenolone sulfate |
| Trimethylamine N-oxide | Protocatechuic acid |
| Tryptamine | Purine |
| Tryptophanol | Pyridoxal 5'-phosphate |
| Tyramine | Pyridoxamine |
| Undecanedioic acid | Pyridoxine |
| Uracil | Pyroglutamic acid |
| Urea | Pyrrole-2-carboxylic acid |
| Ureidosuccinic acid | Pyrrolidonecarboxylic acid |
| Uridine | Quercetin |
| Uridine 5'-monophosphate | Quinaldic acid |
| Urocanic acid | Quinic acid |
| Uvaol | Quinolinic acid |
| Vanillic acid | Raffinose |
| Verapamil | Ranitidine |
| Vitamin D3, NH4+" | Retinal |
| Vitamin D3 | Rhamnose |
| Xanthosine | Ribitol |
| 3,5-Diiodothyronine" | Riboflavin |
| 5-Methoxysalicylic acid | Ribonolactone |
| Allantoic acid | Ribothymidine |
| Allantoic acid, [M+Na]+" | Salicin |
| Alpha-Hydroxyhippuric acid | Salicylic acid |
| Alpha-Hydroxyhippuric acid, [M+Na]+" | Sarcosine |
| Benzenebutanoic acid, [M+NH4]+" | Scopolamine |
| D-Fructose, [M+NH4]+" | Scyllitol |
| D-Ribose 5-phosphate, [M+Na]+" | Sebacic acid |
| D-Ribose 5-phosphate | Senecioic acid |
| Elaidic acid, [M+NH4]+" | Shikimic acid |
| Epinephrine | Sorbitol |
| Galacturonic acid, [M+Na]+" | Stachyose |
| Hyodeoxycholic acid, [M+NH4]+" | Stearic acid |
| Lithocholic acid, [M+NH4]+" | Suberic acid |
| L-Sorbose, [M+Na]+" | Succinic acid |
| Mannose 6-phosphate | Succinic acid semialdehyde |
| Mannose 6-phosphate, [M+Na]+" | Succinylacetone |
| Ribitol | Sucrose |
| Uridine 5'-diphosphate | Taurine |
| Ursodeoxycholic acid, [M+NH4]+" | Taurocholic acid |
| Taurodeoxycholic acid | |
| Tetradecanedioic acid | |
| Thymidine | |
| Thymidine 5'-triphosphate | |
| Thymine | |
| trans-Aconitic acid | |
| trans-Cinnamic acid | |
| trans-Ferulic acid | |
| Traumatic acid | |
| Trehalose | |
| Triamterene | |
| Tridecanoic acid | |
| Trigonelline | |
| Tryptamine | |
| Tryptophanol | |
| Turanose | |
| Tyramine | |
| Undecanedioic acid | |
| Undecanoic acid | |
| Uracil | |
| Urea | |
| Ureidosuccinic acid | |
| Uridine | |
| Uridine 5'-diphosphate | |
| Uridine 5'-monophosphate | |
| Uridine diphosphate glucose | |
| Urocanic acid | |
| Ursodeoxycholic acid | |
| Vaccenic acid | |
| Valproic acid | |
| Vanillic acid | |
| Vanillylmandelic acid | |
| Xanthosine |
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