Exact Mass: 127.9908
Exact Mass Matches: 127.9908
Found 237 metabolites which its exact mass value is equals to given mass value 127.9908,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
4-Chlorophenol
C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 3066 D000890 - Anti-Infective Agents
2-Thiouracil
CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 819; ORIGINAL_PRECURSOR_SCAN_NO 817 CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 814; ORIGINAL_PRECURSOR_SCAN_NO 812 CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 803; ORIGINAL_PRECURSOR_SCAN_NO 801 CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 815; ORIGINAL_PRECURSOR_SCAN_NO 813 CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 831; ORIGINAL_PRECURSOR_SCAN_NO 828 CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 817; ORIGINAL_PRECURSOR_SCAN_NO 815 D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C471 - Enzyme Inhibitor > C29574 - Nitric Oxide Synthase Inhibitor D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents 2-Thiouracil (Thiouracil) is an antithyroid compound. 2-Thiouracil can function as a highly specific melanoma seeker. 2-Thiouracil is a selective inhibitor of neuronal nitric oxide synthase (nNOS) with a Ki of 20 μM[1][2].
Dichloroacetate
An organochlorine compound comprising acetic acid carrying two chloro substituents at the 2-position. It occurs in nature in seaweed, Asparagopsis taxiformis. KEIO_ID D160 KEIO_ID D034
Barbituric acid
Barbituric acid or malonylurea or 6-hydroxyuracil is an organic compound based on a pyrimidine heterocyclic skeleton. It is an odorless powder soluble in water. Barbituric acid is the parent compound of barbiturate drugs, although barbituric acid itself is not pharmacologically active. The compound was discovered by the German chemist Adolf von Baeyer on December 4, 1864, the feast of Saint Barbara (who gave the compound its namesake), by combining urea and malonic acid in a condensation reaction. Malonic acid has since been replaced by diethyl malonate, as using the ester avoids the problem of having to deal with the acidity of the carboxylic acid and its unreactive carboxylate.
1,3-Dichloro-2-propanol
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D003432 - Cross-Linking Reagents D009676 - Noxae > D009153 - Mutagens
3-Fluorocatechol
A catechol bearing an additional fluoro substituent at position 3.
Calcium oxalate
Calcium oxalate, also known as calcium oxalate monohydrate or calcium oxalic acid, belongs to dicarboxylic acids and derivatives class of compounds. Those are organic compounds containing exactly two carboxylic acid groups. Calcium oxalate is soluble (in water) and a moderately acidic compound (based on its pKa). Calcium oxalate can be found in a number of food items such as taro, ginkgo nuts, caraway, and sweet potato, which makes calcium oxalate a potential biomarker for the consumption of these food products. Calcium oxalate (in archaic terminology, oxalate of lime) is a calcium salt of oxalate with the chemical formula CaC2O4(H2O)x, where x can vary. All forms are colorless or white. The monohydrate occurs naturally as the mineral whewellite, forming envelope-shaped crystals, known in plants as raphides. The rarer dihydrate (mineral: weddellite) and trihydrate (mineral: caoxite) are also recognized. Calcium oxalates are as major constituent of human kidney stones, calcium oxalate is also found in beerstone, a scale that forms on containers used in breweries .
2,5-Dimethyl-3-furanthiol
2,5-Dimethyl-3-furanthiol is found in animal foods. 2,5-Dimethyl-3-furanthiol is a component of chicken volatiles. 2,5-Dimethyl-3-furanthiol is a flavouring agent. Component of chicken volatiles. Flavouring agent. 2,5-Dimethyl-3-furanthiol is found in animal foods.
2-(Methylthiomethyl)furan
2-(Methylthiomethyl)furan, also known as 2-furfuryl methyl sulfide or fema 3160, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-(Methylthiomethyl)furan is a garlic, horseradish, and onion tasting compound. 2-(methylthiomethyl)furan has been detected, but not quantified, in coffee and coffee products. This could make 2-(methylthiomethyl)furan a potential biomarker for the consumption of these foods. Minor constituent of aroma of coffee, also present in smoked cured pork and pork liver. Flavour ingredient. 2-(Methylthiomethyl)furan is found in coffee and coffee products and animal foods.
2-Methyl-3-(methylthio)furan
2-Methyl-3-(methylthio)furan is found in animal foods. 2-Methyl-3-(methylthio)furan occurs in coffee and cooked beef aromas. 2-Methyl-3-(methylthio)furan is a compound with intense roasted meat aroma. Occurs in coffee and cooked beef aromas. Compd. with intense roasted meat aroma. 2-Methyl-3-(methylthio)furan is found in coffee and coffee products and animal foods.
2-(1-Mercaptoethyl)furan
Cysteine/cystine-derived Maillard product, present in model meat aroma systems. Cysteine/cystine-derived Maillard product, present in model meat aroma systems
5-Methyl-2-furanmethanethiol
Cysteine-derived Maillard product. Constituent of coffee, roasted sesame and yeast-extract volatiles. 5-Methyl-2-furanmethanethiol is found in mushrooms, cereals and cereal products, and coffee and coffee products. 5-Methyl-2-furanmethanethiol is found in cereals and cereal products. Cysteine-derived Maillard product. 5-Methyl-2-furanmethanethiol is a constituent of coffee, roasted sesame and yeast-extract volatiles.
2-Methyl-5-(methylthio)furan
2-Methyl-5-(methylthio)furan is found in coffee and coffee products. 2-Methyl-5-(methylthio)furan is a constituent of roasted coffee aroma. 2-Methyl-5-(methylthio)furan is a flavouring agent. Constituent of roasted coffee aroma. Flavouring agent. 2-Methyl-5-(methylthio)furan is found in coffee and coffee products.
5-Hydroxy-2-furoic acid
5-Hydroxy-2-furoic acid belongs to the family of Furoic Acid Derivatives. These are organic compounds containing a furoic acid moiety, whose structure is characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.
Potassium binoxylate
Potassium binoxylate belongs to dicarboxylic acids and derivatives class of compounds. Those are organic compounds containing exactly two carboxylic acid groups. Potassium binoxylate is soluble (in water) and a moderately acidic compound (based on its pKa). Potassium binoxylate can be found in sorrel, which makes potassium binoxylate a potential biomarker for the consumption of this food product.
5-Hydroxyuracil
5-hydroxyuracil, also known as dihydropyrimidine-2,4,5(3h)-trione or isobarbituric acid, is a member of the class of compounds known as hydroxypyrimidines. Hydroxypyrimidines are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 5-hydroxyuracil is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 5-hydroxyuracil can be found in broad bean, which makes 5-hydroxyuracil a potential biomarker for the consumption of this food product. 5-hydroxyuracil is an oxidized form of cytosine that is produced by the oxidative deamination of cytosines by reactive oxygen species. It does not distort the DNA molecule and is bypassed by replicative DNA polymerases. It can miscode for adenine and is potentially mutagenic .
Potassium lactate
pH control agent. One of the least bitter-tasting salts available; finds wide used in the food industry. Potassium lactate is a compound with formula KC3H5O3. It is the potassium salt of lactic acid. It is produced by neutralizing lactic acid which is fermented from a sugar source. It has E number "E326". Potassium lactate is a liquid product that is usually 60\\% solids but is available at up to 78\\% solids. pH control agent. One of the least bitter-tasting salts available; finds wide used in the food industry
2-Thiophenecarboxylic acid
[Raw Data] CB160_2-Thiophenecarboxylic-acid_pos_40eV_rep000003.txt [Raw Data] CB160_2-Thiophenecarboxylic-acid_pos_30eV_rep000003.txt [Raw Data] CB160_2-Thiophenecarboxylic-acid_pos_20eV_rep000003.txt [Raw Data] CB160_2-Thiophenecarboxylic-acid_pos_10eV_rep000003.txt
3-Thiophenecarboxylic acid
[Raw Data] CB161_3-Thiophenecarboxylic-acid_pos_40eV_rep000004.txt [Raw Data] CB161_3-Thiophenecarboxylic-acid_pos_30eV_rep000004.txt [Raw Data] CB161_3-Thiophenecarboxylic-acid_pos_20eV_rep000004.txt [Raw Data] CB161_3-Thiophenecarboxylic-acid_pos_10eV_rep000004.txt
4-CHLOROPHENOL
C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D000890 - Anti-Infective Agents CONFIDENCE standard compound; INTERNAL_ID 1064; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3852; ORIGINAL_PRECURSOR_SCAN_NO 3851 CONFIDENCE standard compound; INTERNAL_ID 1064; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4286; ORIGINAL_PRECURSOR_SCAN_NO 4284 CONFIDENCE standard compound; INTERNAL_ID 1064; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4317; ORIGINAL_PRECURSOR_SCAN_NO 4313 CONFIDENCE standard compound; INTERNAL_ID 1064; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4647; ORIGINAL_PRECURSOR_SCAN_NO 4645 CONFIDENCE standard compound; INTERNAL_ID 1064; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4713; ORIGINAL_PRECURSOR_SCAN_NO 4712 CONFIDENCE standard compound; INTERNAL_ID 1064; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4634; ORIGINAL_PRECURSOR_SCAN_NO 4633
2-nonene-4,6,8-triynal
An enynal that is nonenal with a double bond at position 2 and triple bonds at positions 4, 6, and 8.
Potassium hydrogen oxalate
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D019163 - Reducing Agents
Potassium lactate
B - Blood and blood forming organs > B05 - Blood substitutes and perfusion solutions > B05X - I.v. solution additives > B05XA - Electrolyte solutions
1H-Imidazole-2-carboxaldehyde, 1-hydroxy-, 3-oxide (9CI)
Methylenesuccinate(2-)
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
4-Hydroxy-1-pyrroline-2-carboxylate
The conjugate base of 4-hydroxy-1-pyrroline-2-carboxylic acid; major species at pH 7.3.
(2S,4R)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
5-Oxoprolinate
COVID info from COVID-19 Disease Map The conjugate base of 5-oxoproline. Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
1-Pyrroline-3-hydroxy-5-carboxylate
Conjugate base of 1-pyrroline-3-hydroxy-5-carboxylic acid.
(S)-4-hydroxy-1-pyrroline-2-carboxylate
A 1-pyrrolinecarboxylate that is the conjugate base of (S)-3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3.
thiouracil
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents A nucleobase analogue that is uracil in which the oxo group at C-2 is replaced by a thioxo group. C471 - Enzyme Inhibitor > C29574 - Nitric Oxide Synthase Inhibitor D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents 2-Thiouracil (Thiouracil) is an antithyroid compound. 2-Thiouracil can function as a highly specific melanoma seeker. 2-Thiouracil is a selective inhibitor of neuronal nitric oxide synthase (nNOS) with a Ki of 20 μM[1][2].
Citraconate(2-)
The dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of citraconic acid.
mesaconate(2-)
A dicarboxylic acid dianion that is the conjugate base of mesaconic acid.
1,3-DICHLORO-2-PROPANOL
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D003432 - Cross-Linking Reagents D009676 - Noxae > D009153 - Mutagens
5-methyl-2-(methylthio)furan
A member of the class of furans that is furan substituted by methyl and methylsulfanyl groups at positions 2 and 5, respectively. It is a metabolite found in coffee and human urine.
5-hydroxyfuran-2-carboxylic acid
A hydroxy monocarboxylic acid that is furan substituted by a hydroxy group at position 5 and a carboxy group at position 2 respectively.
itaconate(2-)
A dicarboxylic acid dianion that results from the deprotonation of both of the carboxylic acid groups of itaconic acid.
(3R,5S)-1-Pyrroline-3-hydroxy-5-carboxylate
The 1-pyrrolinecarboxylate formed by deprotonation of the carboxy group of (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid; principal microspecies at pH 7.3.
glutaconate(2-)
A pentenedioate that is the dianion obtained by the deprotonation of both the carboxy groups of glutaconic acid.
Aminooxyacetic acid (hemihydrochloride)
Aminooxyacetic acid (Carboxymethoxylamine) hemihydrochloride is a malate-aspartate shuttle (MAS) inhibitor which also inhibits the GABA degradating enzyme GABA-T.
