Exact Mass: 176.1287
Exact Mass Matches: 176.1287
Found 500 metabolites which its exact mass value is equals to given mass value 176.1287,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Serotonin
Serotonin or 5-hydroxytryptamine (5-HT) is a molecule that belongs to the class of compounds known as indoleamines. An indoleamine consists of an indole ring that bears an amino group or an alkyl amino group attached to the indole ring. Serotonin has an aminoethyl at position 2 and a hydroxyl group at position 5 of the indole ring. Serotonin exists in all living organisms, ranging from bacteria to plants to humans. In mammals, serotonin functions as a monoamine neurotransmitter, a biochemical messenger and regulator. It is synthesized from the essential amino acid L-Tryptophan. Approximately 90\\\\% of the human bodys total serotonin is located in the enterochromaffin cells in the GI tract, where it regulates intestinal movements. About 8\\\\% is found in platelets and 1–2\\\\% in the CNS. Serotonin in the nervous system acts as a local transmitter at synapses, and as a paracrine or hormonal modulator of circuits upon diffusion, allowing a wide variety of "state-dependent" behavioral responses to different stimuli. Serotonin is widely distributed in the nervous system of vertebrates and invertebrates and some of its behavioral effects have been preserved along evolution. Such is the case of aggressive behavior and rhythmic motor patterns, including those responsible for feeding. In vertebrates, which display a wider and much more sophisticated behavioral repertoire, serotonin also modulates sleep, the arousal state, sexual behavior, and others. Deficiencies of the serotonergic system causes disorders such as depression, obsessive-compulsive disorder, phobias, posttraumatic stress disorder, epilepsy, and generalized anxiety disorder. Serotonin has three different modes of action in the nervous system: as transmitter, acting locally at synaptic boutons; upon diffusion at a distance from its release sites, producing paracrine (also called volume) effects, and by circulating in the blood stream, producing hormonal effects. The three modes can affect a single neuronal circuit. (PMID: 16047543). Serotonin is also a microbial metabolite that can be found in the feces and urine of mammals. Urinary serotonin is produced by Candida, Streptococcus, Escherichia, and Enterococcus (PMID: 24621061). In plants, serotonin was first found and reported in a legume called Mucuna pruriens. The greatest concentration of serotonin in plants has been found in walnuts and hickory. In pineapples, banana, kiwi fruit, plums and tomatoes the concentration of serotonin is around 3 to 30 mg/kg. Isolated from bananas and other fruitsand is also from cotton (Gossypium hirsutum) [DFC]. Serotonin is found in many foods, some of which are common pea, eggplant, swiss chard, and dill. Serotonin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=50-67-9 (retrieved 2024-07-01) (CAS RN: 50-67-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
N-hydroxyl-tryptamine
N-hydroxyl-tryptamine is a member of the class of compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. N-hydroxyl-tryptamine is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). N-hydroxyl-tryptamine can be found in a number of food items such as other cereal product, mammee apple, cloud ear fungus, and spirulina, which makes N-hydroxyl-tryptamine a potential biomarker for the consumption of these food products.
Metacetaldehyde
D010575 - Pesticides > D008975 - Molluscacides D016573 - Agrochemicals
6-hydroxy-N-methylmyosmine
A member of the class of pyrrolines that is N-methyl-2-pyrroline carrying a 6-hydroxypyridin-3-yl substituent at position 2.
(S)-Cotinine
Cotinine has an in vivo half life of approximately 20 hours, and is typically detectable for several days to up to one week after the use of tobacco. The level of cotinine in the blood is proportionate to the amount of exposure to tobacco smoke, so it is a valuable indicator of tobacco smoke exposure, including secondary (passive) smoke. People who smoke menthol cigarettes may retain cotinine in the blood for a longer period because menthol can compete with cotinine enzymatic metabolism. Genetic encoding of liver enzymes may also play a role, as African Americans routinely register higher blood cotinine levels than Caucasians. Several variable factors, such as menthol cigarette preference and puff size, suggest that the explanation for this difference may be more complex than gender or race.[citation needed]; Cotinine is a metabolite of nicotine. The word cotinine is an anagram of nicotine. It is used to measure the grade of tobacco smoking, but might also improve mental function.; Quantitatively, the most important metabolite of nicotine in most mammalian species is cotinine. In humans, about 70 to 80\\\\% of nicotine is converted to cotinine. This transformation involves two steps. The first is mediated by a cytochrome P450 system (mainly CYP2A6 and CYP2B6) to produce nicotine iminium ion. The second step is catalyzed by aldehyde oxidase (AOX). A number of cotinine metabolites have also been structurally characterized. Indeed, it appears that most of the reported urinary metabolites of nicotine are derived from cotinine. Cotinine is found in many foods, some of which are ceylon cinnamon, arrowhead, mountain yam, and rambutan. Cotinine is an alkaloid found in tobacco (Nicotiana tabacum). Cotinine belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. It is also the predominant human metabolite of nicotine (when nicotine is inhaled or absorbed). In humans, about 70 to 80\\\\% of nicotine that is inhaled or absorbed is converted to cotinine. This transformation involves two steps. The first is mediated by a cytochrome P450 system (mainly CYP2A6 and CYP2B6) to produce nicotine iminium ion. The second step is catalyzed by aldehyde oxidase (AOX). A number of cotinine metabolites have also been structurally characterized. Indeed, it appears that most of the reported urinary metabolites of nicotine are derived from cotinine. Cotinine is widely used as a biomarker for exposure to tobacco smoke. Cotinine has an in vivo half-life of approximately 20 hours, and is typically detectable for several days (up to one week) after the use of tobacco. Similar to nicotine, cotinine binds to, activates, and desensitizes neuronal nicotinic acetylcholine receptors, though at much lower potency in comparison. It has demonstrated nootropic and antipsychotic-like effects in animal models. Cotinine treatment has also been shown to reduce depression, anxiety, and fear-related behavior as well as memory impairment in animal models of depression, PTSD, and Alzheimers disease. Cotinine ((-)-Cotinine), an alkaloid in tobacco and a major metabolite of nicotine, is used as a biological indicator to measure the composition of tobacco smoke[1]
(6E,8E)-4,6,8-Megastigmatriene
(6Z,8E)-4,6,8-Megastigmatriene is found in fruits. (6Z,8E)-4,6,8-Megastigmatriene is a constituent of Passiflora edulis (passionfruit) Constituent of Passiflora edulis (passion fruit). (6E,8E)-4,6,8-Megastigmatriene is found in fruits.
(S)-4-(4-Methylphenyl)-2-pentanone
(S)-4-(4-Methylphenyl)-2-pentanone is found in herbs and spices. (S)-4-(4-Methylphenyl)-2-pentanone is isolated from rhizomes of Curcuma longa (turmeric). Isolated from rhizomes of Curcuma longa (turmeric). (S)-4-(4-Methylphenyl)-2-pentanone is found in herbs and spices.
4-Methyl-1-phenyl-2-pentanone
4-Methyl-1-phenyl-2-pentanone is a flavouring ingredien Flavouring ingredient
Rhubafuran
Rhubafuran is a fragrance/flavouring agent ingredien Fragrance/flavoring agent ingredient
3-(4-Isopropylphenyl)propanal
3-(4-Isopropylphenyl)propanal is a flavouring ingredien Flavouring ingredient
(Cyclohexylmethyl)pyrazine
(Cyclohexylmethyl)pyrazine is a flavouring ingredient. Possesses fungicidal and acaricidal activity. No commercial useage in agricultur Flavouring ingredient. Possesses fungicidal and acaricidal activity. No commercial useage in agriculture
1-Phenylheptane
1-Phenylheptane belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
1-Methyl-2-n-hexylbenzene
1-Methyl-2-n-hexylbenzene belongs to the class of organic compounds known as nitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and at least 1 nitro group.
1-Phenyl-2-hexanone
1-phenyl-2-hexanone is classified as a benzene or a Benzene derivative. Benzenes are aromatic compounds containing one monocyclic ring system consisting of benzene. 1-phenyl-2-hexanone is considered to be a practically insoluble (in water) and an extremely weak acidic compound. 1-phenyl-2-hexanone can be found in feces.
4-Methylaminorex
D002491 - Central Nervous System Agents > D000697 - Central Nervous System Stimulants
Cotinine
(-)-cotinine is an N-alkylpyrrolidine that consists of N-methylpyrrolidinone bearing a pyridin-3-yl substituent at position C-5 (the 5S-enantiomer). It is an alkaloid commonly found in Nicotiana tabacum. It has a role as a biomarker, an antidepressant, a plant metabolite and a human xenobiotic metabolite. It is a N-alkylpyrrolidine, a member of pyridines, a pyrrolidine alkaloid and a member of pyrrolidin-2-ones. Cotinine is a natural product found in Haloxylon persicum and Nicotiana tabacum with data available. Cotinine is the major metabolite of nicotine. The N-glucuronide conjugate of cotinine is a major urinary metabolite of NICOTINE. It thus serves as a biomarker of exposure to tobacco SMOKING. It has CNS stimulating properties. An N-alkylpyrrolidine that consists of N-methylpyrrolidinone bearing a pyridin-3-yl substituent at position C-5 (the 5S-enantiomer). It is an alkaloid commonly found in Nicotiana tabacum. C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist > C73579 - Nicotinic Agonist D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents CONFIDENCE standard compound; INTERNAL_ID 511; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1258; ORIGINAL_PRECURSOR_SCAN_NO 1257 CONFIDENCE standard compound; INTERNAL_ID 511; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1284; ORIGINAL_PRECURSOR_SCAN_NO 1280 CONFIDENCE standard compound; INTERNAL_ID 511; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1276; ORIGINAL_PRECURSOR_SCAN_NO 1275 CONFIDENCE standard compound; INTERNAL_ID 511; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1277; ORIGINAL_PRECURSOR_SCAN_NO 1275 CONFIDENCE standard compound; INTERNAL_ID 511; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1282; ORIGINAL_PRECURSOR_SCAN_NO 1281 CONFIDENCE standard compound; INTERNAL_ID 511; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1264; ORIGINAL_PRECURSOR_SCAN_NO 1263 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 68 CONFIDENCE standard compound; INTERNAL_ID 2283 CONFIDENCE standard compound; INTERNAL_ID 8694 CONFIDENCE standard compound; INTERNAL_ID 8184 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.270 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.268 CONFIDENCE standard compound; INTERNAL_ID 4130 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3282 Cotinine ((-)-Cotinine), an alkaloid in tobacco and a major metabolite of nicotine, is used as a biological indicator to measure the composition of tobacco smoke[1]
Benzylpiperazine
CONFIDENCE standard compound; EAWAG_UCHEM_ID 2820 CONFIDENCE standard compound; INTERNAL_ID 1694
Di(3-aminopropoxy)ethane
EDR 176. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=2997-01-5 (retrieved 2024-10-30) (CAS RN: 2997-01-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
4-Methylaminorex
D002491 - Central Nervous System Agents > D000697 - Central Nervous System Stimulants
2-(1-Hydroxy-1-methylethyl)-3-(hydroxymethyl)oxirane-2-ethanol
cis-3a,4,5,6,7,7a-hexahydro-2-(2-propenyl)-1H-inden-1-one
1H-Indene-3-carboxaldehyde, 2,6,7,7a-tetrahydro-1,5-dimethyl-
1,4a-dimethyl-5,6,7,8-tetrahydro-2(4aH)-naphthalenone
2,6-Dideoxy-3-C-methyl-ribo-hexose-alpha-D-Pyranose-form
erythro-2-Hydroxy-2-(1-hydroxyethyl)-4-methyl-pentanoic acid|erythro-2-Hydroxy-2-(1-hydroxyethyl)-4-methylpentanoic acid
(4aS*,8S*)-5,6,7,8-tetrahydro-4a,8-dimethylnaphthalen-2(4aH)-one
N-[(2S)-2-Pyrrolidinylmethyl]aniline
Acquisition and generation of the data is financially supported in part by CREST/JST.
Serotonin
D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists A primary amino compound that is the 5-hydroxy derivative of tryptamine. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; QZAYGJVTTNCVMB_STSL_0135_Serotonin_8000fmol_180506_S2_LC02_MS02_147; 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. relative retention time with respect to 9-anthracene Carboxylic Acid is 0.054 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.053
Papa nonoate
D002317 - Cardiovascular Agents > D020030 - Nitric Oxide Donors
4-amino-2-methyl-6-propan-2-ylpyrimidine-5-carbonitrile
Quinoxaline, 1,2,3,4-tetrahydro-2,2,3-trimethyl- (8CI,9CI)
4-[(2-METHYL-2,3-DIHYDRO-1H-INDOL-1-YL)SULFONYL]-ANILINE
3-METHYL-1,3,4,5-TETRAHYDRO-BENZO[B][1,4]DIAZEPIN-2-ONE
3-(6-amino-7,8-diazabicyclo[3.3.0]octa-5,8-dien-7-yl)propanenitrile
7-Methyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-amine
(2,8-DIMETHYL-IMIDAZO[1,2-A]PYRIDIN-3-YL)-METHANOL
(1-HYDROXYETHYLIDENE)BISPHOSPHONICACID,POTASSIUMSALT
1H-Benzimidazole-2-methanol,alpha,alpha-dimethyl-(9CI)
(E)-3-(Dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one
7-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine
(R)-3-AMINO-2,3,4,5-TETRAHYDRO-1H-BENZAZEPIN-2-ONE
(1)BENZOTHIENO(2,3-D)PYRIMIDIN-4(1H)-ONE,2,3,5,6,7,8-HEXAHYDRO-3-METHYL-2-THIO
2-Oxazolamine, 4,5-dihydro-N-(3-methylphenyl)- (9CI)
Pyrrolo[1,2-a]pyrazine, 1-methoxy-3,7-dimethyl- (9CI)
2-(2,2-Dimethyl-1,3-dioxolan-4-yl)propane-1,2-diol
3-Cyclopropyl-5,6,7,8-tetrahydro-pyrido[4,3-e][1,2,4]triazine
[2-(3-Methyl-3H-imidazo[4,5-b]pyridin-2-yl)ethyl]amine
N3,N3-Dimethyl-1H-pyrrolo[2,3-b]pyridine-3,5-diamine
Tricyclo[4.4.1.12,5]dodec-3-en-11-one, (1R,2R,5R,6S)-rel- (9CI)
Tricyclo[4.2.1.12,5]dec-3-en-9-one, 1-ethyl-, (1R,2R,5S,6S)-rel- (9CI)
Pyrrolo[1,2-a]pyrazine, 3,4-dihydro-6-methyl-1-propyl- (9CI)
1H-Imidazo[4,5-b]pyrazine,1,2,5,6-tetramethyl-(9CI)
1-(2-AMINOMETHYL-PHENYL)-PIPERIDINE-4-CARBOXYLICACIDETHYLESTER
(S)-3-AMINO-2,3,4,5-TETRAHYDRO-1H-BENZAZEPIN-2-ONE
5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol (en)1-Naphthalenol
3-Ethyl-1-methyl-1H-imidazolium salt with propanedinitrile
HEXYLMETHYLSILOXANE, 2-PHENYLPROPYLMETHYLSILOXANE COPOLYMER
2-(5-methyl-1,3-benzoxazol-2-yl)ethanamine(SALTDATA: FREE)
4-Methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
3-dimethylamino-3,4,6-trideoxy-alpha-D-glucopyranose
1-Methoxy-3-(aminomethyl)indole
An aminoalkylindole that is 3-(aminomethyl)indole in which the hydrogen at position 1 has been replaced by a methoxy group.
4-Methoxy-3-indolylmethylamine
An aminoalkylindole that is 3-(aminomethyl)indole in which the hydrogen at position 4 has been replaced by a methoxy group.
(Cyclohexylmethyl)pyrazine
A member of the class of pyrazines that is pyrazine in which one of the hydrogens is replaced by a cyclohexylmethyl group.
2-[2-(2-hydroxyethyl)-3-(hydroxymethyl)oxiran-2-yl]propan-2-ol
7-methyl-4-methylidene-decahydrocyclopropa[e]azulene
(6e)-6-(but-2-en-1-ylidene)-1,5,5-trimethylcyclohex-1-ene
(2s)-2-hydroxy-2-[(1s)-1-hydroxyethyl]-4-methylpentanoic acid
1,1-diethylpropylbenzene
{"Ingredient_id": "HBIN000407","Ingredient_name": "1,1-diethylpropylbenzene","Alias": "(1,1-DIETHYLPROPYL)BENZENE; 4170-84-7; Benzene, (1,1-diethylpropyl)-; 4170-07-4; 3-ethylpentan-3-ylbenzene","Ingredient_formula": "C13H20","Ingredient_Smile": "CCC(CC)(CC)C1=CC=CC=C1","Ingredient_weight": "176.3 g/mol","OB_score": "51.15169154","CAS_id": "4170/7/4","SymMap_id": "SMIT09500","TCMID_id": "NA","TCMSP_id": "MOL008181","TCM_ID_id": "NA","PubChem_id": "20136","DrugBank_id": "NA"}
1,3,5-cycloheptatriene,2,4-diethyl-7,7-dimethyl
{"Ingredient_id": "HBIN001047","Ingredient_name": "1,3,5-cycloheptatriene,2,4-diethyl-7,7-dimethyl","Alias": "NA","Ingredient_formula": "C13H20","Ingredient_Smile": "CCC1=CC(=CC(C=C1)(C)C)CC","Ingredient_weight": "176.3 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40851","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "590161","DrugBank_id": "NA"}
2,6-dideoxy-arabino-hexose,9ci; l-form,o3-et
{"Ingredient_id": "HBIN004877","Ingredient_name": "2,6-dideoxy-arabino-hexose,9ci; l-form,o3-et","Alias": "NA","Ingredient_formula": "C8H16O4","Ingredient_Smile": "NA","Ingredient_weight": "0","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "8826","PubChem_id": "NA","DrugBank_id": "NA"}
