Exact Mass: 217.1314014
Exact Mass Matches: 217.1314014
Found 500 metabolites which its exact mass value is equals to given mass value 217.1314014,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Glutethimide
Glutethimide is only found in individuals that have used or taken this drug. It is a hypnotic and sedative. Its use has been largely superseded by other drugs. [PubChem]Glutethimide seems to be a GABA agonist which helps induced sedation. It also induces CYP 2D6. When taken with codeine, it enables the body to convert higher amounts of the codeine (higher than the average 5 - 10\\%) to morphine. The general sedative effect also adds to the power of the combination. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CE - Piperidinedione derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic
pymetrozine
C10H11N5O (217.09635559999998)
CONFIDENCE standard compound; EAWAG_UCHEM_ID 2947 CONFIDENCE standard compound; INTERNAL_ID 257; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2674; ORIGINAL_PRECURSOR_SCAN_NO 2673 CONFIDENCE standard compound; INTERNAL_ID 257; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2682; ORIGINAL_PRECURSOR_SCAN_NO 2681 CONFIDENCE standard compound; INTERNAL_ID 257; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2679; ORIGINAL_PRECURSOR_SCAN_NO 2677 CONFIDENCE standard compound; INTERNAL_ID 257; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2664; ORIGINAL_PRECURSOR_SCAN_NO 2662 CONFIDENCE standard compound; INTERNAL_ID 257; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2667; ORIGINAL_PRECURSOR_SCAN_NO 2665
N-acetylcitrulline
N-alpha-Acetyl-L-citrulline, also known as N-acetylcitrulline, is an N-acetylated metabolite of citrulline that is part of the arginine biosynthetic pathway. Arginine biosynthesis is notable for its complexity and variability at the genetic level, and by its connection with several other pathways, such as pyrimidine and polyamine biosynthesis, and certain degradative pathways. The initial steps of the arginine biosynthetic pathways proceed via N-acetylated intermediates. The presumed reason for this is that the acetylation prevents the spontaneous cyclization of glutamate derivatives, which leads to proline biosynthesis. N-acetyl-L-ornithine can be transcarbamylated directly by the enzyme acetylornithine transcarbamylase, resulting in N-acetyl-L-citrulline. The enzyme acetylornithine deacetylase can accept N-acetyl-L-citrulline as a substrate and can deacetylate it into citrulline. N-alpha-Acetyl-L-citrulline is found in cases of deficiency of the urea cycle enzyme argininosuccinate synthase (EC 6.3.4.5) that leads to increased concentrations of citrulline and N-acetylcitrulline in the urine (PMID: 14633929). N-acetyl-l-citrulline, also known as (S)-2-acetamido-5-ureidopentanoic acid, is a member of the class of compounds known as N-acyl-l-alpha-amino acids. N-acyl-l-alpha-amino acids are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. N-acetyl-l-citrulline is slightly soluble (in water) and a weakly acidic compound (based on its pKa). N-acetyl-l-citrulline can be found in a number of food items such as macadamia nut, persian lime, broccoli, and annual wild rice, which makes N-acetyl-l-citrulline a potential biomarker for the consumption of these food products.
Propionylcarnitine
D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents An O-acylcarnitine compound having propanoyl as the acyl substituent. D002491 - Central Nervous System Agents > D000700 - Analgesics D020011 - Protective Agents > D002316 - Cardiotonic Agents D000893 - Anti-Inflammatory Agents D002317 - Cardiovascular Agents D018501 - Antirheumatic Agents
beta-Alanyl-L-lysine
This compound belongs to the family of Hybrid Peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta). KEIO_ID A127
Securinine
Securinine is a member of indolizines. Securinine is a natural product found in Flueggea suffruticosa, Flueggea virosa, and other organisms with data available. See also: Phyllanthus amarus top (part of). relative retention time with respect to 9-anthracene Carboxylic Acid is 0.053 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.052 (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. Allosecurinine (Phyllochrysine) is a Securinega alkaloid isolated from Phyllanthus glaucus [1].
Gamma-glutamyl-L-putrescine
Gamma-glutamyl-L-putrescine is involved in the putrescine II degradation pathway. γ-glutamyl-L-putrescine reacts with H2O and O2 to produce γ-glutamyl-γ-aminobutyraldehyde, H2O2, and NH4+. γ-glutamyl-L-putrescine is formed from an ATP-driven reaction between putrescine, L-glutamate. Gamma-glutamyl-L-putrescine is involved in the putrescine II degradation pathway.
1-Aminopyrene
1-aminopyrene belongs to the family of Pyrenes. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
Ethoxyquin
Ethoxyquin is an antioxidant used in animal feeds and for the preservation of colour in the production of chili powder, paprika and ground chilli. Ethoxyquin is formerly used as an agricultural pesticide/herbicide, now superseded. Also used as a post-harvest dip for apples and pears to prevent scald. Antioxidant used in animal feeds and for the preservation of colour in the production of chili powder, paprika and ground chilli. Formerly used as an agricultural pesticide/herbicide, now superseded and is) also used as a post-harvest dip for apples and pears to prevent scald C26170 - Protective Agent > C275 - Antioxidant
N-Desmethylaminopyrine
C12H15N3O (217.12150599999998)
N-Desmethylaminopyrine is a metabolite of Aminophenazone. N-desmethylaminopyrine belongs to the family of Anilides. These are organic compounds derived from oxoacids RkE(=O)l(OH)m by replacing an OH group by the NHPh group or derivative formed by ring substitution.
Propionylcarnitine
Propionylcarnitine is an acylcarnitine. More specifically, it is an propanoic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. Propionylcarnitine is therefore classified as a short chain AC. As a short-chain acylcarnitine propionylcarnitine is a member of the most abundant group of carnitines in the body, comprising more than 50\\\% of all acylcarnitines quantified in tissues and biofluids (PMID: 31920980). Some short-chain carnitines have been studied as supplements or treatments for a number of diseases, including neurological disorders and inborn errors of metabolism. In particular propionylcarnitine is elevated in the blood or plasma of individuals with methylmalonic academia/methylmalonyl-CoA mutase deficiency (PMID: 26454439, PMID: 25750861, PMID: 31622506, PMID: 30712249), propionic academia/mitochondrial propionyl-CoA carboxylase deficiency (PMID: 31715057, PMID: 28915261), obesity and Type 2 Diabetes Mellitus (PMID: 30186675), cobalamin C deficiency (PMID: 25367534), chronic heart failure (PMID: 22622056), diastolic heart failure (PMID: 26010610), and systolic heart failure (PMID: 26010610). It is also decreased in the blood or plasma of individuals with familial Mediterranean fever (PMID: 29900937) and type 2 diabetes Mellitus (PMID: 19369366). It is also decreased in the urine of individuals with obesity (PMID: 26910390). Propionylcarnitine is also found to be associated with propionic acidemia, which is an inborn error of metabolism. Carnitine acetyltransferase (CrAT, EC:2.3.1.7) is responsible for the synthesis of all short-chain and short branched-chain acylcarnitines (PMID: 23485643). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews]. Propionylcarnitine is present in high abundance in the urine of patients with Methylmalonyl-CoA mutase (MUT) deficiency, (together with Methylmalonic acid). MUT is a mitochondrial enzyme that catalyzes the isomerization of methylmalonyl-CoA to succinyl-CoA (OMIM 609058 ) [HMDB] Propionyl-L-carnitine is a carnitine derivative and has a high affinity for muscular carnitine transferase. Propionyl-L-carnitine increases cellular carnitine content, thereby allowing free fatty acid transport into the mitochondria. Propionyl-L-carnitine alleviates the symptoms of PAD through a metabolic pathway, thereby improving exercise performance[1].
Alanyllysine
Alanyllysine is a dipeptide composed of alanine and lysine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
1-Isothiocyanato-8-(methylthio)octane
1-Isothiocyanato-8-(methylthio)octane is found in brassicas. 1-Isothiocyanato-8-(methylthio)octane is a flavour component of Japanese horseradish (Wasabia japonica). Flavour component of Japanese horseradish (Wasabia japonica). 1-Isothiocyanato-8-(methylthio)octane is found in brassicas.
Glutaminylalanine
Glutaminylalanine is a dipeptide composed of glutamine and alanine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Lysylalanine
Lysylalanine is a dipeptide composed of lysine and alanine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Alanylglutamine
Alanylglutamine is a dipeptide composed of alanine and glutamine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. B - Blood and blood forming organs > B05 - Blood substitutes and perfusion solutions > B05X - I.v. solution additives > B05XB - Amino acids L-Alanyl-L-glutamine, a glutamine dipeptide, is benefit for the antioxidant system, attenuating inflammation, and may modulate the heat shock protein (HSP) response in catabolic situations[1]. L-Alanyl-L-glutamine, a glutamine dipeptide, is benefit for the antioxidant system, attenuating inflammation, and may modulate the heat shock protein (HSP) response in catabolic situations[1].
Alanyl-Gamma-glutamate
Alanyl-Gamma-glutamate is a dipeptide composed of alanine and gamma-glutamate. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.
N-desisopropylpropranolol
N-desisopropylpropranolol is a metabolite of propranolol. Propranolol is a sympatholytic non-selective beta blocker. Sympatholytics are used to treat hypertension, anxiety and panic. It was the first successful beta blocker developed. Propranolol is available in generic form as propranolol hydrochloride, as well as an AstraZeneca and Wyeth product under the brand names Inderal, Inderal LA, Avlocardyl, Deralin, Dociton, Inderalici, InnoPran XL, Sumial, Anaprilinum, Bedranol SR. (Wikipedia)
O-Propanoyl-D-carnitine
O-Propanoyl-D-carnitine is an acylcarnitine. More specifically, it is an propanoic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. O-Propanoyl-D-carnitine is therefore classified as a short chain AC. As a short-chain acylcarnitine O-Propanoyl-D-carnitine is a member of the most abundant group of carnitines in the body, comprising more than 50\\% of all acylcarnitines quantified in tissues and biofluids (PMID: 31920980). Some short-chain carnitines have been studied as supplements or treatments for a number of diseases, including neurological disorders and inborn errors of metabolism. In particular O-Propanoyl-D-carnitine is elevated in the blood or plasma of individuals with methylmalonic academia/methylmalonyl-CoA mutase (PMID: 26454439, PMID: 25750861, PMID: 31622506, PMID: 30712249), propionic academia/mitochondrial propionyl-CoA carboxylase deficiency (PMID: 31715057, PMID: 28915261), obesity and Type 2 Diabetes Mellitus (PMID: 30186675), cobalamin C deficiency (PMID: 25367534), chronic heart failure (PMID: 22622056), diastolic heart failure (PMID: 26010610), and systolic heart failure (PMID: 26010610). It is also decreased in the blood or plasma of individuals with familial Mediterranean fever (PMID: 29900937) and type 2 diabetes Mellitus (PMID: 19369366). It is also decreased in the urine of individuals with obesity (PMID: 26910390). Carnitine acetyltransferase (CrAT, EC:2.3.1.7) is responsible for the synthesis of all short-chain and short branched-chain acylcarnitines (PMID: 23485643). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
3-[(2-Oxoacetyl)oxy]-4-(trimethylazaniumyl)butanoate
3-[(2-oxoacetyl)oxy]-4-(trimethylazaniumyl)butanoate is an acylcarnitine. More specifically, it is an 2-oxoacetic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. 3-[(2-oxoacetyl)oxy]-4-(trimethylazaniumyl)butanoate is therefore classified as a short chain AC. As a short-chain acylcarnitine 3-[(2-oxoacetyl)oxy]-4-(trimethylazaniumyl)butanoate is a member of the most abundant group of carnitines in the body, comprising more than 50\\% of all acylcarnitines quantified in tissues and biofluids (PMID: 31920980). Some short-chain carnitines have been studied as supplements or treatments for a number of diseases, including neurological disorders and inborn errors of metabolism. Carnitine acetyltransferase (CrAT, EC:2.3.1.7) is responsible for the synthesis of all short-chain and short branched-chain acylcarnitines (PMID: 23485643). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
Benzeneacetonitrile, alpha-((((dimethylamino)carbonyl)oxy)imino)-C145
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid
Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-
D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents
Mivazerol
C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists
1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol
Pymetrozine
C10H11N5O (217.09635559999998)
3-Propyl-3a,4,5,9b-tetrahydro-2H-benzo[g][1,3]benzoxazole
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine
4-Methyl-alpha-pyrrolidinopropiophenone
CONFIDENCE standard compound; INTERNAL_ID 1699
Me glycoside,N-Ac-alpha-D-Pyranose-4-Amino-2,4,6-trideoxy-3-O-methyl-xylo-hexose
(Z)-dec-2-en-6,8-diynoic acid isobutylamide|2-Decene-6,8-diynoic acid, 9CI-2-Methylpropamide
1-((5S,8S)-6,7,8,9-tetrahydro-2,5-dimethyl-5H-cyclohepta[b]pyridin-8-yl)ethanone|rupestine D
bruceolline L
An indole alkaloid that is 1H-indole substituted by a (2R)-2-hydroxy-3-methylbutanoyl group at position 3. It has been isolated from the ethanol extract of the stems of Brucea mollis.
(Z)-6-(4-hydroxy-3-methylbut-2-en-1-yl)indolin-2-one
1-C-(3-buten-1-yl)-1-deoxy-beta-DGJ|1-C-(3-buten-1-yl)-1-deoxy-beta-galactonojirimycin
5-(3-Amidinoureido)-2-aminovaleric acid
C7H15N5O3 (217.11748400000002)
Securinin
Virosecurinine is a member of indolizines. Virosecurinine is a natural product found in Flueggea suffruticosa and Phyllanthus niruri with data available. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. (-)-Securinine is plant-derived alkaloid and also a GABAA receptor antagonist. Allosecurinine (Phyllochrysine) is a Securinega alkaloid isolated from Phyllanthus glaucus [1].
ethoxyquin
C26170 - Protective Agent > C275 - Antioxidant CONFIDENCE standard compound; INTERNAL_ID 421; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7870; ORIGINAL_PRECURSOR_SCAN_NO 7868 CONFIDENCE standard compound; INTERNAL_ID 421; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7879; ORIGINAL_PRECURSOR_SCAN_NO 7876 CONFIDENCE standard compound; INTERNAL_ID 421; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7923; ORIGINAL_PRECURSOR_SCAN_NO 7921 CONFIDENCE standard compound; INTERNAL_ID 421; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7945; ORIGINAL_PRECURSOR_SCAN_NO 7941 CONFIDENCE standard compound; INTERNAL_ID 421; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7914; ORIGINAL_PRECURSOR_SCAN_NO 7909 CONFIDENCE standard compound; INTERNAL_ID 421; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7935; ORIGINAL_PRECURSOR_SCAN_NO 7932 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3652
C13H15NO2_(5S)-5-Acetyl-1-benzyl-2-pyrrolidinone
Acetylcitrulline
MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; WMQMIOYQXNRROC-LURJTMIESA-N_STSL_0245_Acetylcitrulline_1000fmol_190413_S2_LC02MS02_076; 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.
4-(2-Keto-1-benzimidazolinyl)piperidine
C12H15N3O (217.12150599999998)
N-Desmethylaminopyrine
C12H15N3O (217.12150599999998)
Ala-GLN
A dipeptide formed from L-alanyl and L-glutamine residues.
Ala-lys
A dipeptide obtained by formal condensation of the carboxy group of L-alanine with the alpha-amino group of L-lysine.
CAR 3:0
D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D020011 - Protective Agents > D002316 - Cardiotonic Agents D000893 - Anti-Inflammatory Agents D002317 - Cardiovascular Agents D018501 - Antirheumatic Agents
5-amino-1-(4-methylphenyl)pyrazole-4-carboxylic acid
1H-1,2,3-Triazole-4-carboxylicacid,5-ethyl-1-phenyl-(9CI)
Zindotrine
C78273 - Agent Affecting Respiratory System > C29712 - Anti-asthmatic Agent > C319 - Bronchodilator C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist
3,4-Dihydro-1(2H)-pyridinecarboxylic Acid Phenylmethyl Ester
7,9-dioxo-8-azaspiro[4.5]decane-6,10-dicarbonitrile
METHYL 1-BENZYL-2,5-DIHYDRO-1H-PYRROLE-3-CARBOXYLATE
tert-Butyl 3-fluoro-4-oxopiperidine-1-carboxylate
C10H16FNO3 (217.11141579999997)
4-(1-Methoxy-2-(methylamino)ethyl)phenol hydrochloride
Fenimide
C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent
1-(4-isocyanatophenyl)-4-methylpiperazine
C12H15N3O (217.12150599999998)
Ethyl 3-exo-aminobicyclo[2.2.1]hept-5-ene-2-exo-carboxylate hydrochloride
n-cyclohexyl-cyclohexylamine hydrochloride
C12H24ClN (217.15971739999998)
3-ETHYL-4-OXO-3,4-DIHYDRO-PHTHALAZINE-1-CARBOXYLIC ACID AMIDE
3-Benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
METHYL 1-CYCLOPROPYL-1H-BENZO[D][1,2,3]TRIAZOLE-5-CARBOXYLATE
(R)-5-OXO-1-((R)-1-PHENYLETHYL)PYRROLIDINE-3-CARBALDEHYDE
4-(2-METHYL-2-PHENYLHYDRAZINYL)-5,6-DIHYDROPYRIDIN-2(1H)-ONE
C12H15N3O (217.12150599999998)
1-(TETRAHYDRO-2H-PYRAN-2-YL)-1H-INDAZOL-6-AMINE
C12H15N3O (217.12150599999998)
1-[(tert-butoxy)carbonyl]-3-hydroxyazetidine-3-carboxylic acid
4-(4-Methoxy-2-methylphenyl)-5-methyl-1H-pyrazol-3-amine
C12H15N3O (217.12150599999998)
3-((TERT-BUTOXYCARBONYL)AMINO)-2,2-DIMETHYLPROPANOIC ACID
2-CYANO-3-(PYRIDIN-2-YLAMINO)-ACRYLIC ACID ETHYL ESTER
Piroximone
D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors C471 - Enzyme Inhibitor > C744 - Phosphodiesterase Inhibitor D020011 - Protective Agents > D002316 - Cardiotonic Agents D002317 - Cardiovascular Agents
1,3,5-TRIAZINE-2,4-DIAMINE, 6-(2-METHOXYPHENYL)-
C10H11N5O (217.09635559999998)
Methyl 2-(3-(pyridin-2-yl)-1H-pyrazol-1-yl)acetate
5-(Pyridin-3-yl)-1H-pyrazole-3-carboxylic acid ethyl ester
5-hex-1-ynylpyridine-3-carbohydrazide
C12H15N3O (217.12150599999998)
ethyl 3-endo-aminobicyclo[2.2.1]hept-5-ene-2-endo-carboxylate hydrochloride
4H-1,3-Oxazine,5,6-dihydro-4,4,6-trimethyl-2-(phenylmethyl)-
(4-AMINO-PIPERIDIN-1-YL)-(4-FLUORO-PHENYL)-METHANONEHYDROCHLORIDE
1-(1-adamantyl)-1H-pyrazol-4-amine(SALTDATA: FREE)
N,N-DIMETHYL-4-((TRIMETHYLSILYL)ETHYNYL)ANILINE
C13H19NSi (217.12866939999998)
(3s-cis)-7a-methyl-3-phenyltetrahydropyrrolo[2,1-b]oxazol-5(6h)-one
(S)-2-AMINO-3-(BENZYLOXY)PROPAN-1-OL HYDROCHLORIDE
prop-2-enyl N-(2,2-dimethoxyethyl)-N-ethylcarbamate
6-methyl-2-(propylamino)-1H-quinazolin-4-one
C12H15N3O (217.12150599999998)
2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethanol
methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
2,4(1H,3H)-Pyrimidinedione, 6-amino-1-(phenylmethyl)-
tert-Butyl 4-(fluoromethyl)piperidine-1-carboxylate
2-(5-(TERT-BUTYL)-2-HYDROXYPHENYL)-2-METHYLPROPANENITRILE
2-Methyl-2-propanyl 3-hydroxy-4-(hydroxymethyl)-1-pyrrolidinecarb oxylate
Benzeneacetonitrile,4-(1,1-dimethylethyl)-3-hydroxy-2,6-dimethyl-
Efortil
D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents D020011 - Protective Agents > D002316 - Cardiotonic Agents Etilefrine hydrochloride is an orally active α adrenergic agonist. Etilefrine hydrochloride is also an AMPK activator. Etilefrine hydrochloride can be used for the research of postural hypotension[1][2][3][4]. Etilefrine hydrochloride is an orally active α adrenergic agonist. Etilefrine hydrochloride is also an AMPK activator. Etilefrine hydrochloride can be used for the research of postural hypotension[1][2][3][4].
2-AMINO-1-CYCLOHEXYL-4,5-DIMETHYL-1H-PYRROLE-3-CARBONITRILE
5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-amine
C12H15N3O (217.12150599999998)
1-(6-methylpyridin-2-yl)imidazole-4-carbohydrazide
C10H11N5O (217.09635559999998)
1-(2-FLUORO-BENZOYLAMINO)-CYCLOHEPTANECARBOXYLICACID
6,6-dimethyl-N-phenyl-3H-1,3,5-triazine-2,4-diamine
4-(4-METHOXYPHENYL)TETRAHYDRO-2H-PYRAN-4-CARBONITRILE
1-(2,3-Dimethoxyphenyl)-N-methylmethanamine hydrochloride
(R)-2-AMINO-3-(BENZYLOXY)PROPAN-1-OL HYDROCHLORIDE
5-METHYL-2-PHENYL-2H-1,2,3-TRIAZOLE-4-CARBOHYDRAZIDE
C10H11N5O (217.09635559999998)
3-Benzyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethanamine(SALTDATA: HCl)
2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
C10H11N5O (217.09635559999998)
4-[[(1,1-dimethylethoxy)carbonyl]amino]Butanoic acid methyl ester
1,6,8-TRIMETHYL-1,2,3,6-TETRAHYDRODIPYRAZOLO[3,4-B:3,4-D]PYRIDIN-3-ONE
C10H11N5O (217.09635559999998)
1,2,3,4,7,8,9,10-OCTAHYDROBENZO[C]CINNOLIN-1-ONE OXIME
C12H15N3O (217.12150599999998)
tert-butyl 2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate
5-amino-1-phenylpyrazole-4-carbohydrazide
C10H11N5O (217.09635559999998)
(2R,4S)-tert-Butyl 4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
Pyrimido[1,2-a]benzimidazole, 7-ethoxy-1,2,3,4-tetrahydro- (9CI)
C12H15N3O (217.12150599999998)
Methyl 3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanoate
3-(METHYLTHIO)-1-PYRROLIDINECARBOXYLIC ACID,1,1-DIMETHYLETHYL ESTER
Ethyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate
1H-1,2,3-Triazole-4-carboxamide,5-amino-1-(phenylmethyl)-
C10H11N5O (217.09635559999998)
1-(TETRAHYDRO-2H-PYRAN-2-YL)-1H-INDAZOL-5-AMINE
C12H15N3O (217.12150599999998)
4-amino-2-spirocyclohexyl-2h-benzimidazol-1-oxide
C12H15N3O (217.12150599999998)
Glycine, N-[(1,1-dimethylethoxy)carbonyl]-, 1-methylethyl ester (9CI)
Tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
Carbamic acid, (2-ethynylphenyl)-, 1,1-dimethylethyl ester (9CI)
(3R)-3-Methyl-4-({[(2-Methyl-2-Propanyl)Oxy]Carbonyl}Amino)Butanoic Acid
(S)-2-(tert-butoxycarbonyl)isoxazolidine-3-carboxylic acid
4-(Hexahydro-5-methylpyrrolo[3,4-c]pyrrol-2(1H)-yl)benzenamine
Methyl 3-((tert-butoxycarbonyl)(methyl)amino)propanoate
N-methyl ,ethyl-Morpholinium tetrafluoroborate
C7H16BF4NO (217.12610039999998)
2-(4-Hydroxy-cyclohexylaMino)-nicotInonitrile
C12H15N3O (217.12150599999998)
1-Benzyl-1,2,3,6-tetrahydropyridine-4-boronic acid
1-Azabicyclo[2.2.2]oct-2-ene-3-carboxylic acid ethyl ester hydrochloride
4-(4-METHYL-1-PIPERAZINYL)-1H-PYRROLO[2,3-D]PYRIMIDINE
1H-Spiro[piperidine-4,2-quinazolin]-4(3H)-one
C12H15N3O (217.12150599999998)
1H-Inden-1-one,2-[(dimethylamino)methyl]-5-ethyl-2,3-dihydro-(9CI)
1H-Spiro[piperidine-4,4-quinazolin]-2(3H)-one
C12H15N3O (217.12150599999998)
6-(4-Methoxyphenyl)-1,3,5-triazine-2,4-diamine
C10H11N5O (217.09635559999998)
[2-(methacryloyloxy)ethyl]dimethylammonium acetate
3-Isoquinolinecarboxylicacid,1-ethyl-3,4-dihydro-3-methyl-(9CI)
Isoxazole, 3-ethoxy-4-methyl-5-(phenylmethyl)- (9CI)
(3r-cis)-7a-methyl-3-phenyltetrahydropyrrolo[2,1-b]oxazol-5(6h)-one
(3-Cyclohexyl-1,2,4-oxadiazol-5-yl)methylamine hydrochloride
(2R,4R)-TERT-BUTYL 4-HYDROXY-2-(HYDROXYMETHYL)PYRROLIDINE-1-CARBOXYLATE
1-(4-Methoxybenzyl)-3-methyl-1H-pyrazol-5-amine
C12H15N3O (217.12150599999998)
Levocarnitine propionate
D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D020011 - Protective Agents > D002316 - Cardiotonic Agents D000893 - Anti-Inflammatory Agents D002317 - Cardiovascular Agents D018501 - Antirheumatic Agents
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine
D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010277 - Parasympathomimetics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N,6-dimethylpyrimidin-4-amine
(3Z)-3-[(4-methylphenyl)hydrazinylidene]piperidin-2-one
C12H15N3O (217.12150599999998)
2,5-Dimethyl-1-(trimethylsilyl)-1H-indole
C13H19NSi (217.12866939999998)
[amino-[[(4S)-4-amino-4-carboxybutyl]amino]methylidene]-propylazanium
N-alpha-Acetylcitrulline
N-a-Acetylcitrulline is an N-acetylated metabolite of citrulline that is part of the arginine biosynthetic pathway. Arginine biosynthesis is notable for its complexity and variability at the genetic level, and by its connection with several other pathways, such as pyrimidine and polyamine biosynthesis, and certain degradative pathways. The initial steps of the arginine biosynthetic pathways proceed via N-acetylated intermediates. The presumed reason for this is that the acetylation prevents the spontaneous cyclization of glutamate derivatives, which leads to proline biosynthesis. N-acetyl-L-ornithine can be transcarbamylated directly by the enzyme acetylornithine transcarbamylase, resulting in N-acetyl-L-citrulline. The enzyme acetylornithine deacetylase can accept N-acetyl-L-citrulline as a substrate, and can deacetylate it into citrulline. N-a-Acetylcitrulline is found in cases of deficiency of the urea cycle enzyme argininosuccinate synthase (EC 6.3.4.5) that leads to increased concentrations of citrulline and N-acetylcitrulline in the urine. (PMID: 14633929) [HMDB]
(2S)-5-amino-2-{[(2S)-2-azaniumylpropanoyl]amino}-5-oxopentanoate
3-[(2-Oxoacetyl)oxy]-4-(trimethylazaniumyl)butanoate
(2R,8S)-14-Oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one
(E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoic acid
4-methyl-N-(2-methyl-5-tetrazolyl)benzamide
C10H11N5O (217.09635559999998)
2-Cyclopentyl-5-(prop-2-enylamino)-4-oxazolecarbonitrile
C12H15N3O (217.12150599999998)
(2S)-6-amino-2-(3-aminopropanoylamino)hexanoate;hydron
(3Z)-3-[(2-methylphenyl)hydrazinylidene]piperidin-2-one
C12H15N3O (217.12150599999998)
2-[(4-Hydroxy-2-methylphenyl)iminomethyl]cyclopentan-1-one
Propionyl-L-carnitine-(N-methyl-d3), analytical standard
Methyl 2-methyl-5-phenyl-1-pyrroline-4-carboxylate (4,5-cis)
Methyl 3-methyl-5-phenyl-1-pyrroline-4-carboxylate (3,4-trans-4,5-cis)
Methyl 3-methyl-2-phenyl-1-pyrroline-3-carboxylate
glutethimide
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CE - Piperidinedione derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic
H-Ala-Gln-OH
B - Blood and blood forming organs > B05 - Blood substitutes and perfusion solutions > B05X - I.v. solution additives > B05XB - Amino acids L-Alanyl-L-glutamine, a glutamine dipeptide, is benefit for the antioxidant system, attenuating inflammation, and may modulate the heat shock protein (HSP) response in catabolic situations[1]. L-Alanyl-L-glutamine, a glutamine dipeptide, is benefit for the antioxidant system, attenuating inflammation, and may modulate the heat shock protein (HSP) response in catabolic situations[1].
Ala-Gln zwitterion
A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Gln.
O-Propanoyl-L-carnitine
An optically active O-acylcarnitine compound having propanoyl as the acyl substituent and (R)-configuration at the 3-position.
4-(methylamino)antipyrine
C12H15N3O (217.12150599999998)
A member of the class of pyrazoles that is antipyrine substituted at C-4 by a methylamino group. It is a metabolite of aminopyrine and of metamizole.
Ala-Ala-Gly
A tripeptide composed of two L-alanine units and a glycine joined by peptide linkages.
8-(methylthio)octylisothiocyanate
An isothiocyanate that is octane in which two of the terminal methyl hydrogens at positions 1 and 8 have been replaced by isothiocyanato and methylsulfanyl groups.
(2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-4-(c-hydroxycarbonimidoyl)butanoic acid
(1r,2r,8r)-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadeca-9,11-dien-13-one
1-[(5s,8s)-2,5-dimethyl-5h,6h,7h,8h,9h-cyclohepta[b]pyridin-8-yl]ethanone
n-(5-{[(2s)-2-hydroxypropanoyl]oxy}pentyl)ethanimidic acid
n-{5-[(2-hydroxypropanoyl)oxy]pentyl}ethanimidic acid
n-[(1s,2s,5r,6r)-2,5,6-trihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]ethanimidic acid
9-ethyl-10-methyl-5,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-4(12),7-dien-6-imine
(1r,2s,8r)-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadeca-9,11-dien-13-one
(2e)-3-{[(2r)-1,2,4-trihydroxy-3,3-dimethylbutylidene]amino}prop-2-enoic acid
14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadeca-9,11-dien-13-one
(1s,2s)-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadeca-9,11-dien-13-one
{[(2r,4r)-2-carboxy-4,5-dihydroxy-3,4-dihydropyrrol-2-yl]methyl}trimethylazanium
(1s,2s,8s)-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadeca-9,11-dien-13-one
1-{2,5-dimethyl-5h,6h,7h,8h,9h-cyclohepta[b]pyridin-8-yl}ethanone
1-methoxy-3-methyl-6h,7h,8h,9h-5λ⁵-pyridazino[1,2-a]indazol-5-ylium
(2z)-n-(2-methylpropyl)dec-2-en-6,8-diynimidic acid
(7e,9r)-7-ethylidene-9-hydroxy-5ah,6h,8h,8ah,9h-cyclopenta[f]indolizin-5-one
(1r,2s,8s)-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadeca-9,11-dien-13-one
4-[(1e)-2-[(2s)-1-methylpiperidin-2-yl]ethenyl]phenol
(1s,9r,10r)-9-ethyl-10-methyl-5,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-4(12),7-dien-6-imine
2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanimidic acid
[(2e)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methanol
C10H11N5O (217.09635559999998)
(2s)-2-amino-4-[(4-aminobutyl)-c-hydroxycarbonimidoyl]butanoic acid
3-[(1,2,4-trihydroxy-3,3-dimethylbutylidene)amino]prop-2-enoic acid
{[(2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}acetic acid
ethyl({4-methoxy-1h,1'h-[2,2'-bipyrrol]-5-yl}methylidene)amine
C12H15N3O (217.12150599999998)