Exact Mass: 179.0922
Exact Mass Matches: 179.0922
Found 336 metabolites which its exact mass value is equals to given mass value 179.0922,
within given mass tolerance error 0.01 dalton. Try search metabolite list with more accurate mass tolerance error
0.001 dalton.
Salsolinol
(r)-salsolinol, also known as salsolinol, (+-)-isomer or 1-methyl-6,7-dihydroxytetrahydroisoquinoline, is a member of the class of compounds known as tetrahydroisoquinolines. Tetrahydroisoquinolines are tetrahydrogenated isoquinoline derivatives (r)-salsolinol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). (r)-salsolinol can be found in cocoa and cocoa products and fruits, which makes (r)-salsolinol a potential biomarker for the consumption of these food products (r)-salsolinol can be found primarily in blood, cerebrospinal fluid (CSF), and feces. Moreover, (r)-salsolinol is found to be associated with hypertension, multiple system atrophy, and parkinsons disease. Salsolinol belongs to the family of Isoquinolines. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Salsolinol is a biomarker for the consumption of bananas.
Phenacetin
CONFIDENCE standard compound; INTERNAL_ID 800; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7488; ORIGINAL_PRECURSOR_SCAN_NO 7485 CONFIDENCE standard compound; INTERNAL_ID 800; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7488; ORIGINAL_PRECURSOR_SCAN_NO 7486 CONFIDENCE standard compound; INTERNAL_ID 800; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7450; ORIGINAL_PRECURSOR_SCAN_NO 7449 CONFIDENCE standard compound; INTERNAL_ID 800; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7440; ORIGINAL_PRECURSOR_SCAN_NO 7439 CONFIDENCE standard compound; INTERNAL_ID 800; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7504; ORIGINAL_PRECURSOR_SCAN_NO 7499 CONFIDENCE standard compound; INTERNAL_ID 800; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7480; ORIGINAL_PRECURSOR_SCAN_NO 7478 N - Nervous system > N02 - Analgesics > N02B - Other analgesics and antipyretics > N02BE - Anilides D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics [Raw Data] CBA18_Phenacetin_pos_40eV_1-10_01_709.txt [Raw Data] CBA18_Phenacetin_pos_20eV_1-10_01_707.txt [Raw Data] CBA18_Phenacetin_pos_10eV_1-10_01_706.txt [Raw Data] CBA18_Phenacetin_pos_50eV_1-10_01_710.txt [Raw Data] CBA18_Phenacetin_pos_30eV_1-10_01_708.txt
Fusaric acid
D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents Fusaric acid is a potent dopamine β-hydroxylase inhibitor.
3,5-Dimethylphenyl methylcarbamate
3,5-Dimethylphenyl methylcarbamate is an Agricultural insecticide, particularly for rice and te
Propham
CONFIDENCE standard compound; INTERNAL_ID 897; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7480; ORIGINAL_PRECURSOR_SCAN_NO 7478 CONFIDENCE standard compound; INTERNAL_ID 897; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7440; ORIGINAL_PRECURSOR_SCAN_NO 7439 CONFIDENCE standard compound; INTERNAL_ID 897; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7488; ORIGINAL_PRECURSOR_SCAN_NO 7485 CONFIDENCE standard compound; INTERNAL_ID 897; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7450; ORIGINAL_PRECURSOR_SCAN_NO 7449 CONFIDENCE standard compound; INTERNAL_ID 897; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7504; ORIGINAL_PRECURSOR_SCAN_NO 7499 CONFIDENCE standard compound; INTERNAL_ID 897; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7488; ORIGINAL_PRECURSOR_SCAN_NO 7486
phenprobamate
M - Musculo-skeletal system > M03 - Muscle relaxants > M03B - Muscle relaxants, centrally acting agents > M03BA - Carbamic acid esters C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent
(R)-Salsolinol
Salsolinol is an endogenous catechol isoquinoline detected in humans. Salsolinol was detected in urine of parkinsonian patients administered with L-DOPA. This finding stimulated the studies on Salsolinol derivatives in the brain, and gave new aspects of the endogenous alkaloids, which had been considered to occur only in plants. In normal non-alcoholic subjects and alcoholics, Salsolinol and O-methylated Salsolinol were found in urine, cerebrospinal fluid and brains. Salsolinol has an asymmetric center at first position and exists as (R)- and (S)enantiomer. The (R)enantiomer of Salsolinol is predominant in urine from healthy volunteers. Only the (R)enantiomers of Salsolinol and N-methylated Salsolinol occur in the human brain, cerebrospinal fluid (CSF) and intraventricular fluid (IVF), and the (S)enantiomers were not detected. (R)salsolinol synthase catalyzes the enantio-selective synthesis of (R)Salsolinol and 1-carboxyl(R)Salsolinol from dopamine with acetaldehyde or pyruvic acid. The N-methylation of (R)salsolinol into N-methylsalsolinol (NMSal) is catalyzed by two N-methyltransferases with different optimum pH, at pH 7.0 and 8.4. NM(R)Salsolinol is enzymatically oxidized into 1,2-dimethyl-6,7-dihydroxyisoquinolinium ion (DMDHIQ+) by an oxidase sensitive to semicarbaside and also non-enzymatically by autoxidation. NM(R)Salsolinol and its precursor, dopamine, were found to occur selectively in the nigro-striatum, whereas (R)Salsolinol distributes uniformly among the brain regions. (PMID 14697894). Alkaloid from Annona reticulata (custard apple), Musa paradisiaca (banana) and Theobroma cacao (cocoa). xi-Salsolinol is found in cocoa and cocoa products and fruits.
3,4-Methylenedioxyamphetamine
An amphetamine derivative that inhibits uptake of catecholamine neurotransmitters. It is a hallucinogen. It is less toxic than its methylated derivative but in sufficient doses may still destroy serotonergic neurons and has been used for that purpose experimentally. [PubChem]; In 1970, the Controlled Substances Act was enacted in the United States, placing MDA into Schedule I. It is similarly controlled in other nations. In Canada MDA is a Schedule III drug. Internationally, MDA is a Schedule I drug under the Convention on Psychotropic Substances. Many similar unscheduled MDxx chemicals can be prosecuted under the Federal Analog Act. MDA (3,4-methylenedioxyamphetamine), also known as tenamfetamine (INN), is a psychedelic and entactogenic drug of the phenethylamine and amphetamine chemical classes. It is mainly used as a recreational drug, an entheogen, and a tool in use to supplement various types of practices for transcendence, including in meditation, psychonautics, and as an agent in psychedelic psychotherapy. It was first synthesized by G. Mannish and W. Jacobson in 1910. There are about 20 different synthetic routes described in the literature for its preparation. D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018759 - Adrenergic Uptake Inhibitors D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D006213 - Hallucinogens C78272 - Agent Affecting Nervous System > C47795 - CNS Stimulant D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents D049990 - Membrane Transport Modulators
2(N)-Methyl-norsalsolinol
2(N)-methyl-norsalsolinol (NMNorsal) is a dihydroxylated tetrahydroisoquinoline derivative 2(N)-analogue of salsolinol, identified as a putative endogenous neurotoxin in patients with Parkinsons disease. A prominent blood-brain barrier (BBB) is described to exist for salsolinol, but penetration of NMNorsal occurs through the BBB into the caudate nucleus of the rat brain. There was no alteration in extracellular dopamine or 3,4-dihydroxyphenylacetic acid levels. (PMID 11924888). 2(N)-methyl-norsalsolinol was identified in L-DOPA-treated patients with Parkinsons disease and proposed to be responsible for behavioral changes. Atypical heterocyclic L-DOPA/dopamine metabolite NMNorsal is able to modify long-term regulation of serotonin and opioid receptor expression in striatum. Since the occurrence of hallucinosis or psychosis following L-DOPA treatment is related to the serotonergic system, these results probably reflect a link between NMNorsal and L-DOPA side effects in Parkinsons disease. (PMID 14607311). 2(N)-methyl-norsalsolinol (NMNorsal) is a dihydroxylated tetrahydroisoquinoline derivative 2(N)-analogue of salsolinol, identified as a putative endogenous neurotoxin in patients with Parkinsons disease. A prominent blood-brain barrier (BBB) is described to exist for salsolinol, but penetration of NMNorsal occurs through the BBB into the caudate nucleus of the rat brain. There was no alteration in extracellular dopamine or 3,4-dihydroxyphenylacetic acid levels. (PMID 11924888)
Ethyl N-methylanthranilate
Ethyl N-methylanthranilate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]"). It is used as a food additive .
Maltoxazine
Maltoxazine is found in cereals and cereal products. Aroma substance isolated from malt. Maltoxazine is an alkaloid from fruit of Chinese jujube Zizyphus jujuba var. inermis (Rhamnaceae
alpha-Methylphenylalanine
Alpha-methylphenylalanine is a tyrosine hydroxylase inhibitor. It reduces the responses of heart to sympathomimetic amines and to adrenergic nerve stimulation.
1,2,3,4,5,6-Hexahydro-5-(1-hydroxyethylidene)-7H-cyclopenta[b]pyridin-7-one
Proline-derived Maillard product. Proline-derived Maillard product
2,3-Dihydro-5-(3-hydroxypropanoyl)-1H-pyrrolizine
Proline-derived Maillard product. Proline-derived Maillard product
4-Amino-3-phenylbutanoic acid
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D002491 - Central Nervous System Agents > D000697 - Central Nervous System Stimulants > D003292 - Convulsants N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018755 - GABA Agonists D002491 - Central Nervous System Agents > D000927 - Anticonvulsants
6,7-Dihydroxy-2-aminotetralin
D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists
Phenprobamate
M - Musculo-skeletal system > M03 - Muscle relaxants > M03B - Muscle relaxants, centrally acting agents > M03BA - Carbamic acid esters C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent
Methyl N,N-dimethylanthranilate
Methyl n,n-dimethylanthranilate is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Methyl n,n-dimethylanthranilate is slightly soluble (in water) and a moderately basic compound (based on its pKa). Methyl n,n-dimethylanthranilate is a fruity, leaf, and orange tasting compound found in fig, which makes methyl n,n-dimethylanthranilate a potential biomarker for the consumption of this food product.
N-Acetyltyramine
A member of the class of tyramines that is tyramine in which one of the hydrogens of the amino group is replaced by an acetyl group.
N-ethyl-4-methoxybenzamide
CONFIDENCE standard compound; EAWAG_UCHEM_ID 3337
D-beta-Homophenylalanine
Acquisition and generation of the data is financially supported in part by CREST/JST.
?藛3,3a-Isomer,N-Ac-5,6,7,7alpha-Tetrahydro-1H-indole-2(3H)-one
(3??,4??,5??)-4,5-Dihydro-3-(1-pyrryl)-4,5-dimethyl-2(3H)-furanone
Tenamfetamine
D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018759 - Adrenergic Uptake Inhibitors D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D006213 - Hallucinogens C78272 - Agent Affecting Nervous System > C47795 - CNS Stimulant D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents D049990 - Membrane Transport Modulators CONFIDENCE standard compound; EAWAG_UCHEM_ID 3715
Salsolinol
Salsolinol is an endogenous catechol isoquinoline detected in humans. Salsolinol was detected in urine of parkinsonian patients administered with L-DOPA. This finding stimulated the studies on Salsolinol derivatives in the brain, and gave new aspects of the endogenous alkaloids, which had been considered to occur only in plants. In normal non-alcoholic subjects and alcoholics, Salsolinol and O-methylated Salsolinol were found in urine, cerebrospinal fluid and brains. Salsolinol has an asymmetric center at first position and exists as (R)- and (S)enantiomer. The (R)enantiomer of Salsolinol is predominant in urine from healthy volunteers. Only the (R)enantiomers of Salsolinol and N-methylated Salsolinol occur in the human brain, cerebrospinal fluid (CSF) and intraventricular fluid (IVF), and the (S)enantiomers were not detected. (R)salsolinol synthase catalyzes the enantio-selective synthesis of (R)Salsolinol and 1-carboxyl(R)Salsolinol from dopamine with acetaldehyde or pyruvic acid. The N-methylation of (R)salsolinol into N-methylsalsolinol (NMSal) is catalyzed by two N-methyltransferases with different optimum pH, at pH 7.0 and 8.4. NM(R)Salsolinol is enzymatically oxidized into 1,2-dimethyl-6,7-dihydroxyisoquinolinium ion (DMDHIQ+) by an oxidase sensitive to semicarbaside and also non-enzymatically by autoxidation. NM(R)Salsolinol and its precursor, dopamine, were found to occur selectively in the nigro-striatum, whereas (R)Salsolinol distributes uniformly among the brain regions. (PMID 14697894) [HMDB]. Acquisition and generation of the data is financially supported by the Max-Planck-Society IPB_RECORD: 1521; CONFIDENCE confident structure
L-beta-Homophenylalanine
Acquisition and generation of the data is financially supported in part by CREST/JST.
fusaric acid
D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents CONFIDENCE Fusarium verticilloides relative retention time with respect to 9-anthracene Carboxylic Acid is 0.535 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.533 Fusaric acid is a potent dopamine β-hydroxylase inhibitor.
phenacetin
N - Nervous system > N02 - Analgesics > N02B - Other analgesics and antipyretics > N02BE - Anilides D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics
LID_180.1018_12.9
CONFIDENCE Tentative identification: most likely structure (Level 3); INTERNAL_ID 805
1-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline
1,2,3,4,5,6-hexahydro-5-(1-Hydroxyethylidene)-7H-1-pyrindin-7-one, 12ci
2,3-Dihydro-5-(3-hydroxypropanoyl)-1H-pyrrolizine
BENZOIC ACID, 5-METHYL-2-(METHYLAMINO)-, METHYL ESTER
3-(1-METHYL-1H-PYRROL-2-YL)-ACRYLIC ACID ETHYL ESTER
(S)-2-AMINO-3-(DIMETHYLAMINO)PROPANOICACIDDIHYDROCHLORIDEMONOHYDRATE
(2,3-Dihydro-1,4-Benzodioxin-6-Ylmethyl)(Methyl)Amine
2-(1,4-Dioxaspiro[4.5]decan-8-ylidene)acetonitrile
1-(BENZO[D][1,3]DIOXOL-5-YL)-N,N-DIMETHYLMETHANAMINE
1-(2,3-DIHYDROBENZO[B][1,4]DIOXIN-5-YL)-N-METHYLMETHANAMINE
(3R)-3,4-Dihydro-5-methoxy-2H-1-benzopyran-3-amine
1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid
(S)-2,3-DIHYDRO-N-METHYL-N-2-PROPYNYL-1H-INDEN-1-AMINE
2,6-DIMETHYLPYRIDINE-4-CARBOXYLIC ACID ETHYL ESTER
(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanol
6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (R)-
N-Methyl-L-phenylalanine
A phenylalanine derivative consisting of L-phenylalanine having a methyl substuent attached to the alpha-amino function.
5-(1-hydroxyethylidene)-hexahydro-7H-cyclopenta[b]pyridin-7-one
L-Homophenylalanine
A non-proteinogenic L-alpha-amino acid that is an analogue of L-phenylalanine having a 2-phenylethyl rather than a benzyl side-chain.
(2S,3S)-beta-methylphenylalanine
A non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which one of the benzyl hydrogens is replaced by a methyl group (the 3S-stereoisomer).
4-Amino-3-phenylbutanoic acid
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D002491 - Central Nervous System Agents > D000697 - Central Nervous System Stimulants > D003292 - Convulsants N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018755 - GABA Agonists D002491 - Central Nervous System Agents > D000927 - Anticonvulsants
(R)-Salsolinol
A 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol that has R-configuration.
2-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline
(2S,3S)-beta-methylphenylalanine zwitterion
An amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of (2S,3S)-beta-methylphenylalanine; major species at pH 7.3.
N-Methylnorsalsolinol
An isoquinolinol that is norsalsolinol substituted by a methyl group at position 2. It is present in normal human brain and also identified in the cerebrospinal fluid of patients with Parkinsons disease.
N-methyl-L-phenylalanine zwitterion
Zwitterionic form of N-methyl-L-phenylalanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.
(S)-Salsolinol
A 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol that has S-configuration.
n-(1-hydroxy-1-phenylpropan-2-yl)carboximidic acid
(7s)-2-ethyl-7-hydroxy-6,7-dihydro-5h-indolizin-3-one
(3α,4β,5α)-4,5-dihydro-3-(1-pyrryl)-4,5-dimethyl-2(3h)-furanone
{"Ingredient_id": "HBIN007925","Ingredient_name": "(3\u03b1,4\u03b2,5\u03b1)-4,5-dihydro-3-(1-pyrryl)-4,5-dimethyl-2(3h)-furanone","Alias": "NA","Ingredient_formula": "C10H13NO2","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "5697","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
