Exact Mass: 181.0123558
Exact Mass Matches: 181.0123558
Found 500 metabolites which its exact mass value is equals to given mass value 181.0123558,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
2-(Methylthio)benzothiazole
2-(methylthio)benzothiazole, also known as mtbt, is a member of the class of compounds known as benzothiazoles. Benzothiazoles are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). 2-(methylthio)benzothiazole is practically insoluble (in water) and a moderately basic compound (based on its pKa). 2-(methylthio)benzothiazole can be found in guava, which makes 2-(methylthio)benzothiazole a potential biomarker for the consumption of this food product. CONFIDENCE standard compound; EAWAG_UCHEM_ID 3646 CONFIDENCE standard compound; INTERNAL_ID 4198 CONFIDENCE standard compound; INTERNAL_ID 4058 CONFIDENCE standard compound; INTERNAL_ID 8817 KEIO_ID M150
Thiocyclam
CONFIDENCE standard compound; INTERNAL_ID 3825
2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one
2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one is a benzoxazinoid precursor of 2-aminophenol sulfate. It is a metabolite found in urine of individuals that have consumed whole grains. It is a particularly strong biomarker for whole grain rye bread consumption (PMID: 23307617). Isolated from seedlings of rye and sweet corn (Zea mays). 2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one is found in cereals and cereal products and fats and oils.
GLUFOSINATE
C5H12NO4P (181.05039219999998)
D010575 - Pesticides > D006540 - Herbicides D004791 - Enzyme Inhibitors D016573 - Agrochemicals
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate is an intermediate in vitamin B6 metabolism(KEGG ID C06050). It is the 4th to last step in the synthesis of succinate semialdehyde, which is an intermediate in butanoate metabolism. 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate is converted from 4-pyridoxate and is then converted to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate. [HMDB] 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate is an intermediate in vitamin B6 metabolism(KEGG ID C06050). It is the 4th to last step in the synthesis of succinate semialdehyde, which is an intermediate in butanoate metabolism. 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate is converted from 4-pyridoxate and is then converted to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate.
Glufosinate
C5H12NO4P (181.05039219999998)
D010575 - Pesticides > D006540 - Herbicides D004791 - Enzyme Inhibitors D016573 - Agrochemicals
Acamprosate
Acamprosate, also known by the brand name Campral™, is a drug used for treating alcohol dependence. Acamprosate is thought to stabilize the chemical balance in the brain that would otherwise be disrupted by alcoholism, possibly by blocking glutaminergic N-methyl-D-aspartate receptors, while gamma-aminobutyric acid type A receptors are activated. Reports indicate that acamprosate only works with a combination of attending support groups and abstinence from alcohol. Certain serious side effects include allergic reactions, irregular heartbeats, and low or high blood pressure, while less serious side effects include headaches, insomnia, and impotence. Acamprosate should not be taken by people with kidney problems or allergies to the drug. N - Nervous system > N07 - Other nervous system drugs > N07B - Drugs used in addictive disorders > N07BB - Drugs used in alcohol dependence D002491 - Central Nervous System Agents > D000427 - Alcohol Deterrents C26170 - Protective Agent > C1509 - Neuroprotective Agent
8-Hydroxy-7-methylguanine
8-Hydroxy-7-methylguanine is a modified nucleoside. 8-Hydroxy-7-methylguanine is an endogenous methylated nucleoside found in human fluids; methylated purine bases are present in higher amounts in tumor-bearing patients compared to healthy controls. Human exposure to carcinogenic alkylating agents can lead to the formation of covalently bound adducts in DNA, some of which are excreted in urine as alkylated purines following DNA degradation and repair; the N2 position of guanine is one of the major sites for DNA modification by various carcinogens. Measurements of RNA or DNA catabolites in urine can be used as a measure for the metabolism of each of the three major species of RNA. An accumulation of modified ribonucleosides appears in the serum of uremic patients. (PMID: 3506820, 5961889, 16527824, 16061253, 8043914, 2428556, 7159514, 9607216) [HMDB] 8-Hydroxy-7-methylguanine is a modified nucleoside. 8-Hydroxy-7-methylguanine is an endogenous methylated nucleoside found in human fluids; methylated purine bases are present in higher amounts in tumor-bearing patients compared to healthy controls. Human exposure to carcinogenic alkylating agents can lead to the formation of covalently bound adducts in DNA, some of which are excreted in urine as alkylated purines following DNA degradation and repair; the N2 position of guanine is one of the major sites for DNA modification by various carcinogens. Measurements of RNA or DNA catabolites in urine can be used as a measure for the metabolism of each of the three major species of RNA. An accumulation of modified ribonucleosides appears in the serum of uremic patients. (PMID: 3506820, 5961889, 16527824, 16061253, 8043914, 2428556, 7159514, 9607216).
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one
Identified in sweet corn extracts. (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one is found in cereals and cereal products and fats and oils. (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one is found in cereals and cereal products. Identified in sweet corn extracts.
Methionine sulfone
S-dioxymethionine, also known as (S)-amino-4-(methylsulphonyl)butyric acid or methionine sulfone, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. S-dioxymethionine is soluble (in water) and a moderately acidic compound (based on its pKa). S-dioxymethionine can be found in garden onion, which makes S-dioxymethionine a potential biomarker for the consumption of this food product. Methionine sulfone (CAS: 820-10-0), also known as L-methionine-S-dioxide, belongs to the class of organic compounds known as L-alpha-amino acids. These are alpha-amino acids which have the L-configuration at the alpha-carbon atom. Methionine sulfone is a very strong basic compound (based on its pKa). Methionine sulfone has been detected, but not quantified, in garden onions. This could make methionine sulfone a potential biomarker for the consumption of these foods.
Dihydroxyethyldithiocarbamate
D064449 - Sequestering Agents > D002614 - Chelating Agents D020011 - Protective Agents > D000931 - Antidotes
2-Phenylethynesulfonamide
Pifithrin-μ is an inhibitor of p53 and HSP70, with antitumor and neuroprotective activity.
2-(4,5-Dichloro-1,4-dihydroimidazol-5-yl)ethanamine
(R+)-3-(4-hydroxyphenyl)lactate
(r+)-3-(4-hydroxyphenyl)lactate, also known as (2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoate or P-hydroxyphenyllactic acid, is a member of the class of compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid (r+)-3-(4-hydroxyphenyl)lactate is soluble (in water) and a weakly acidic compound (based on its pKa). (r+)-3-(4-hydroxyphenyl)lactate can be found in a number of food items such as muskmelon, coconut, lemon grass, and kohlrabi, which makes (r+)-3-(4-hydroxyphenyl)lactate a potential biomarker for the consumption of these food products.
3-[formyl(hydroxy)amino]prop-1-enylphosphonic acid
L-Methionine sulfone
An L-methionine derivative in which the sulfur has been oxidised to the corresponding sulfone. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; UCUNFLYVYCGDHP_STSL_0130_Methionine sulfone_8000fmol_180506_S2_LC02_MS02_203; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. Acquisition and generation of the data is financially supported in part by CREST/JST.
5-(trans-2-Carbamoyl-vinyl)-furan-2-carbonsaeure|5-(trans-2-carbamoyl-vinyl)-furan-2-carboxylic acid
Acamprosate
N - Nervous system > N07 - Other nervous system drugs > N07B - Drugs used in addictive disorders > N07BB - Drugs used in alcohol dependence D002491 - Central Nervous System Agents > D000427 - Alcohol Deterrents C26170 - Protective Agent > C1509 - Neuroprotective Agent CONFIDENCE standard compound; INTERNAL_ID 2145 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2848
Thiocyclam
CONFIDENCE standard compound; INTERNAL_ID 3825 INTERNAL_ID 3825; CONFIDENCE standard compound
DIBOA
A lactol that consists of 1,4-benzoxazine bearing two hydroxy substituents at positions 2 and 4 as well as a keto group at position 3. Annotation level-3
8-Hydroxy-7-methylguanine
An oxopurine that is guanine with an oxo group at position 8 and a methyl substituent at position 7.
Pifithrin-µ
Pifithrin-μ is an inhibitor of p53 and HSP70, with antitumor and neuroprotective activity.
2-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
5-fluoro-1H-pyrazolo[3,4-b]pyridine-3-carboxylicacid
C7H4FN3O2 (181.02875360000002)
2-(methylthio)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
2-Hydroxy-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione
5-CYANO-2-METHYL-6-(METHYLTHIO)PYRIMIDIN-4(3H)-ONE
BENZENEETHANAMINE,N,N-DIMETHYL-, HYDROCHLORIDE (1:1)
N-(3-chloro-3-phenylprop-2-enylidene)hydroxylamine
2-(3-HYDROXYPYRROLIDIN-1-YL)ACETIC ACID HYDROCHLORIDE
4-METHYL-4H-THIENO[3,2-B]PYRROLE-5-CARBOXYLIC ACID
Pyrrolo[1,2-a]pyrazin-1(2H)-one, 3,4-dihydro-7-nitro- (9CI)
Pyrrolo[1,2-a]pyrazin-1(2H)-one, 3,4-dihydro-6-nitro- (9CI)
6-Chloropyrido[3,4-d]pyrimidin-4(3H)-one
C7H4ClN3O (181.00428839999998)
1H-Benzotriazole-4-carbonyl chloride (9CI)
C7H4ClN3O (181.00428839999998)
5-HYDROXYPIPERIDINE-3-CARBOXYLIC ACID HYDROCHLORIDE
4-(TRIFLUOROMETHYL)THIAZOLE-2-CARBALDEHYDE
C5H2F3NOS (180.98091979999998)
3-(Chloromethyl)-2-fluoropyridine hydrochloride (1:1)
C6H6Cl2FN (180.98613079999998)
2-(TRIFLUOROMETHYL)THIAZOLE-4-CARBALDEHYDE
C5H2F3NOS (180.98091979999998)
(R)-2-ACETYLAMINO-3-CYCLOPROPYLPROPIONICACID
C4H8BrNO2 (180.97383680000002)
Pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride
C7H4ClN3O (181.00428839999998)
Methyl aminolevulinate hydrochloride
C1420 - Photosensitizing Agent
2(3H)-Furanone,3-aminodihydro-, hydrobromide (1:1)
C4H8BrNO2 (180.97383680000002)
3-CHLORO-1H-PYRAZOLO[4,3-C]PYRIDINE-7-CARBALDEHYDE
C7H4ClN3O (181.00428839999998)
4-Amino-2-fluoro-5-nitrobenzonitrile
C7H4FN3O2 (181.02875360000002)
1H,4H-Bis[1,2,5]oxadiazolo[3,4-b:3,4-e]pyrazin-4-amine(9CI)
2-Amino-5-fluoro-4-nitrobenzonitrile
C7H4FN3O2 (181.02875360000002)
6-Chloroimidazo[1,2-b]pyridazine-3-carbaldehyde
C7H4ClN3O (181.00428839999998)
4-Fluoro-3-nitro-1H-pyrrolo[2,3-b]pyridine
C7H4FN3O2 (181.02875360000002)
6-chloroimidazo[1,2-b]pyridazine-2-carbaldehyde
C7H4ClN3O (181.00428839999998)
(2S,4S)-BOC-4-CYCLOHEXYL-PYRROLIDINE-2-CARBOXYLICACID
5-Chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-amine
2H-benzotriazole-5-carbonyl chloride
C7H4ClN3O (181.00428839999998)
Acetyleneboronic acid MIDA ester,Acetynylboronic acid MIDA ester,Ethyneboronic acid MIDA ester
2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxylic acid
4-CHLORO-2-[1,3,4]OXADIAZOL-2-YL-PYRIDINE
C7H4ClN3O (181.00428839999998)
2-Fluoro-5H-pyrrolo[3,2-b]pyrazine-6-carboxylic acid
C7H4FN3O2 (181.02875360000002)
4-fluoro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
C7H4FN3O2 (181.02875360000002)
(S)-(−)-α-Amino-γ-butyrolactone hydrobromide
C4H8BrNO2 (180.97383680000002)
tans-4-Hydroxy-D-proline methyl ester hydrochloride
2-(Trimethylsilyl)ethanesulfonamide
C5H15NO2SSi (181.05927300000002)
4-Chloro-7H-Pyrrolo[2,3-D]Pyrimidine-5-Carbaldehyde
C7H4ClN3O (181.00428839999998)
2-(Chloromethyl)-3-fluoropyridine hydrochloride
C6H6Cl2FN (180.98613079999998)
5-Chloropyrazolo[1,5-a]pyriMidine-3-carbaldehyde
C7H4ClN3O (181.00428839999998)
6-Chloro-pyrido[2,3-b]pyrazin-2(1H)-one
C7H4ClN3O (181.00428839999998)
5-acetyl-2-hydroxy-4-methylthiophene-3-carbonitrile
6-fluoro-1H-pyrido[2,3-d]pyrimidine-2,4-dione
C7H4FN3O2 (181.02875360000002)
1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole dihydrochloride
7-CHLORO-PYRIDO[2,3-D]PYRIMIDIN-4-OL
C7H4ClN3O (181.00428839999998)
(2S,4R)-4-HYDROXYPIPERIDINE-2-CARBOXYLIC ACID, HYDROCHLORIDE
BENZOTRIAZOLE-1-CARBONYL CHLORIDE TECH.
C7H4ClN3O (181.00428839999998)
7-Chloro-2H-pyriMido[1,2-b]pyridazin-2-one
C7H4ClN3O (181.00428839999998)
Methyl (4S)-4-hydroxy-L-prolinate hydrochloride (1:1)
3-hydroxypyrimido[4,5-e][1,2,4]triazine-6,8(5H,7H)-dione
(R+)-3-(4-hydroxyphenyl)lactate
(r+)-3-(4-hydroxyphenyl)lactate, also known as (2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoate or P-hydroxyphenyllactic acid, is a member of the class of compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid (r+)-3-(4-hydroxyphenyl)lactate is soluble (in water) and a weakly acidic compound (based on its pKa). (r+)-3-(4-hydroxyphenyl)lactate can be found in a number of food items such as muskmelon, coconut, lemon grass, and kohlrabi, which makes (r+)-3-(4-hydroxyphenyl)lactate a potential biomarker for the consumption of these food products.
3-(4-Hydroxyphenyl)lactate
A 2-hydroxy carboxylate that is obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)lactic acid. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
3-(2,3-Dihydroxyphenyl)propanoate
The conjugate base of 3-(2,3-dihydroxyphenyl)propanoic acid.
5-Nitroanthranilate
An anthranilate obtained by removal of a proton from the carboxylic acid group of 5-nitroanthranilic acid.
3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate
3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate obtained by deprotonation of the carboxy group of 3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid; major species at pH 7.3.
3-(3,4-dihydroxyphenyl)propanoate
A monocarboxylic acid anion that is the conjugate base of 3-(3,4-dihydroxyphenyl)propanoic acid.
3-(cis-5,6-Dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate
4-Hydroxypyridine-2,6-dicarboxylate
C7H3NO5-2 (181.00112280000002)
3a,7a-Dihydrothieno[3,2-b]pyridine-5-carboxylic acid
Methionine sulfone zwitterion
An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of methionine sulfone; major miscrospecies at pH 7.3.
3,6-Dihydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
(E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate
5-Methylorsellinate
A dihydroxybenzoate that is the conjugate base of 5-methylorsellinic acid, obtained by the deprotonation of the carboxy group. It is the major species at pH 7.3.
(2S)-2-azaniumyl-4-[hydroxy(methyl)phosphinoyl]butyrate
C5H12NO4P (181.05039219999998)
(2R)-2-azaniumyl-4-[hydroxy(methyl)phosphoryl]butanoate
C5H12NO4P (181.05039219999998)
3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate
A 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate obtained by deprotonation of the carboxy group of 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid; major species at pH 7.3.
Glufosinate-p
C5H12NO4P (181.05039219999998)
D010575 - Pesticides > D006540 - Herbicides D004791 - Enzyme Inhibitors D016573 - Agrochemicals
5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid
P-NITROPHENYLACETATE
An acetate ester resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of acetic acid.
2-Methylthiobenzothiazole
An organic sulfide that is the methyl thioether of 1,3-benzothiazole-2-thiol.
3-methylorsellinate
A dihydroxybenzoate that is the conjugate base of 3-methylorsellinic acid, obtained by the deprotonation of the carboxy group. It is the major species at pH 7.3.
Homovanillate
A hydroxy monocarboxylic acid anion which is obtained by deprotonation of the carboxy group of homovanillic acid.