Benzyl butyl phthalate
CONFIDENCE standard compound; INTERNAL_ID 837; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10079; ORIGINAL_PRECURSOR_SCAN_NO 10074 CONFIDENCE standard compound; INTERNAL_ID 837; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10050; ORIGINAL_PRECURSOR_SCAN_NO 10045 CONFIDENCE standard compound; INTERNAL_ID 837; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10050; ORIGINAL_PRECURSOR_SCAN_NO 10048 CONFIDENCE standard compound; INTERNAL_ID 837; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10020; ORIGINAL_PRECURSOR_SCAN_NO 10018 CONFIDENCE standard compound; INTERNAL_ID 837; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10069; ORIGINAL_PRECURSOR_SCAN_NO 10066 CONFIDENCE standard compound; INTERNAL_ID 837; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9995; ORIGINAL_PRECURSOR_SCAN_NO 9990 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3597 CONFIDENCE standard compound; INTERNAL_ID 8369 D009676 - Noxae > D013723 - Teratogens
Guanidinoacetate
Guanidoacetic acid (GAA), also known as guanidinoacetate or glycocyamine, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Guanidinoacetic acid was first prepared in 1861 by Adolph Strecker by reaction of cyanamide with glycine in aqueous solution. Manufactured guanidinoacetic acid is primarily used a feed additive approved by EFSA in poultry farming (for fattening), and pigs for fattening. Guanidoacetic acid exists naturally in all vertebrates. It is formed primarily in the kidneys by transferring the guanidine group of L-arginine to the amino acid glycine via the enzyme known as L-Arg:Gly-amidinotransferase (AGAT). In a further step, guanidinoacetate is methylated to generate creatine using S-adenosyl methionine (as the methyl donor) via the enzyme known as guanidinoacetate N-methyltransferase (GAMT). The resulting creatine is released into the bloodstream. Elevated levels of guanidoacetic acid are a characteristic of an inborn metabolic disorder known as Guanidinoacetate Methyltransferase (GAMT) Deficiency. GAMT converts guanidinoacetate to creatine and deficiency of this enzyme results in creatine depletion and accumulation of guanidinoacetate The disorder is transmitted in an autosomal recessive fashion and is localized to mutations on chromosome 19p13.3. GAMT deficiency is characterized by developmental arrest, medication-resistant epilepsy (myoclonic, generalized tonic-clonic, partial complex, atonic), severe speech impairment, progressive dystonia, dyskinesias, hypotonia, ataxia, and autistic-like behavior. Guanidino acetic acid, also known as guanidinoacetate or glycocyamine, belongs to alpha amino acids and derivatives class of compounds. Those are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Guanidino acetic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Guanidino acetic acid can be found in apple and loquat, which makes guanidino acetic acid a potential biomarker for the consumption of these food products. Guanidino acetic acid can be found primarily in most biofluids, including cellular cytoplasm, feces, urine, and cerebrospinal fluid (CSF), as well as in human brain, kidney and liver tissues. In humans, guanidino acetic acid is involved in a couple of metabolic pathways, which include arginine and proline metabolism and glycine and serine metabolism. Guanidino acetic acid is also involved in several metabolic disorders, some of which include dihydropyrimidine dehydrogenase deficiency (DHPD), hyperprolinemia type II, prolinemia type II, and hyperornithinemia-hyperammonemia-homocitrullinuria [hhh-syndrome]. Moreover, guanidino acetic acid is found to be associated with chronic renal failure and schizophrenia. Guanidino acetic acid is a non-carcinogenic (not listed by IARC) potentially toxic compound. Chronic Exposure: Kidney dialysis is usually needed to relieve the symptoms of uremic syndrome until normal kidney function can be restored. D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D000345 - Affinity Labels Acquisition and generation of the data is financially supported in part by CREST/JST.
Danazol
Danazol is a synthetic steroid with anti-oestrogenic and anti progestogenic activity, and weak androgenic properties. Danazol suppresses oestrogen and progesterone receptors in the endometrium, leading to endometrial atrophy (thinning of the lining of the uterus) and reduced menstrual loss and to amenorrhoea in some women. Danazol significantly lowers the duration of menses when compared with NSAIDs and a progesterone releasing IUD; however, caused more adverse events than NSAIDs and progestogens. The use of Danazol may be limited by its side effect profile, its acceptability to women and the need for continuing treatment. Because danazol is structurally related to the anabolic steroid stanozolol, its use should be questioned. Derivatization methods and GC/MS data are used to implement danazol detection in routine screening and confirmation procedures in doping analysis. Danazol main metabolite ethisterone is excreted relatively fast in urine. (PMID: 17636649, 1640693, 16288903) [HMDB] Danazol is a synthetic steroid with anti-oestrogenic and anti progestogenic activity, and weak androgenic properties. Danazol suppresses oestrogen and progesterone receptors in the endometrium, leading to endometrial atrophy (thinning of the lining of the uterus) and reduced menstrual loss and to amenorrhoea in some women. Danazol significantly lowers the duration of menses when compared with NSAIDs and a progesterone releasing IUD; however, caused more adverse events than NSAIDs and progestogens. The use of Danazol may be limited by its side effect profile, its acceptability to women and the need for continuing treatment. Because danazol is structurally related to the anabolic steroid stanozolol, its use should be questioned. Derivatization methods and GC/MS data are used to implement danazol detection in routine screening and confirmation procedures in doping analysis. Danazol main metabolite ethisterone is excreted relatively fast in urine. (PMID: 17636649, 1640693, 16288903). CONFIDENCE standard compound; INTERNAL_ID 253; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9896; ORIGINAL_PRECURSOR_SCAN_NO 9894 CONFIDENCE standard compound; INTERNAL_ID 253; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9859; ORIGINAL_PRECURSOR_SCAN_NO 9858 CONFIDENCE standard compound; INTERNAL_ID 253; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9824; ORIGINAL_PRECURSOR_SCAN_NO 9822 CONFIDENCE standard compound; INTERNAL_ID 253; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9882; ORIGINAL_PRECURSOR_SCAN_NO 9880 CONFIDENCE standard compound; INTERNAL_ID 253; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9866; ORIGINAL_PRECURSOR_SCAN_NO 9865 CONFIDENCE standard compound; INTERNAL_ID 253; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9843; ORIGINAL_PRECURSOR_SCAN_NO 9841 G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03X - Other sex hormones and modulators of the genital system > G03XA - Antigonadotropins and similar agents D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C2092 - Gonadotropin Releasing Hormone Antagonist C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C2360 - Anabolic Steroid
Diethanolamine
Diethanolamine, often abbreviated as DEA, is an organic chemical compound which is both a secondary amine and a dialcohol. A dialcohol has two hydroxyl groups in its molecule. Like other amines, diethanolamine acts as a weak base. Diethanolamine is widely used in the preparation of diethanolamides and diethanolamine salts of long-chain fatty acids that are formulated into soaps and surfactants used in liquid laundry and dishwashing detergents, cosmetics, shampoos, and hair conditioners. Diethanolamine is also used in textile processing, in industrial gas purification to remove acid gases, as an anticorrosion agent in metalworking fluids, and in preparations of agricultural chemicals. Aqueous diethanolamine solutions are used as solvents for numerous drugs that are administered intravenously. [HMDB] Diethanolamine, often abbreviated as DEA, is an organic chemical compound which is both a secondary amine and a dialcohol. A dialcohol has two hydroxyl groups in its molecule. Like other amines, diethanolamine acts as a weak base. Diethanolamine is widely used in the preparation of diethanolamides and diethanolamine salts of long-chain fatty acids that are formulated into soaps and surfactants used in liquid laundry and dishwashing detergents, cosmetics, shampoos, and hair conditioners. Diethanolamine is also used in textile processing, in industrial gas purification to remove acid gases, as an anticorrosion agent in metalworking fluids, and in preparations of agricultural chemicals. Aqueous diethanolamine solutions are used as solvents for numerous drugs that are administered intravenously.
Isobutyric acid
Isobutyric acid is a carboxylic or short chain fatty acid with characteristic sweat-like smell. Small amount of isobutyrate is generated via microbial (gut) metabolism. Small amounts may also be found in certain foods or fermented beverages. There is anosmia (genetic inability to smell) for the odor of isobutyric acid with a frequency of about 2.5\\%. (OMIM 207000). Isobutyric acid is slightly soluble in water but much more soluble in ethanol, ether and organic solvents. Isobutyric acid can affect people if breathed in and may be absorbed through the skin. Contact can irritate and burn the skin and eyes. Breathing Isobutyric acid can irritate the nose, throat and lungs causing coughing, wheezing and/or shortness of breath. Present in apple, morello cherry, guava fruit, wine grapes, pineapple, crispbread, other breads, cheeses, wines, scallop and several essential oils, e.g. Roman chamomile. Acid and simple esters used as flavouring agents KEIO_ID I012
L-Targinine
L-Targinine is found in pulses. L-Targinine is isolated from broad bean seed L-Targinine has been identified in the human placenta (PMID: 32033212). C471 - Enzyme Inhibitor > C29574 - Nitric Oxide Synthase Inhibitor D004791 - Enzyme Inhibitors
Butyrylcarnitine
Butyrylcarnitine, also known as (3R)-3-(butyryloxy)-4-(trimethylammonio)butanoate or L-carnitine butyryl ester, is classified as a member of the acylcarnitines. Acylcarnitines are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Butyrylcarnitine is considered to be practically insoluble (in water) and acidic. Butyrylcarnitine is elevated in patients with short-chain acyl-CoA dehydrogenase (SCAD) deficiency, in infants with acute acidosis and generalized muscle weakness, and in middle-aged patients with chronic myopathy localized in muscle (OMIM: 201470). Butyrylcarnitine is elevated in patients with acyl-coa dehydrogenase, short-chain (SCAD) deficiencyin; in infants with acute acidosis and generalized muscle weakness; and in middle-aged patients with chronic myopathy localized in muscle. (OMIM 201470) [HMDB] Butyrylcarnitine is a metabolite in plasma, acts as a biomarker to improve the diagnosis and prognosis of heart failure, and is indicative of anomalous lipid and energy metabolism.
Homocitrulline
Homocitrulline is a metabolite that can be detected in larger amounts in the urine of individuals with urea cycle disorders (OMIM 238970). The accumulation of carbamylphosphate due to depleted supply of ornithine for the urea cycle may be responsible for the enhanced synthesis of homocitrulline and homoarginine in some cases (PMID 2474087). Homocitrulline has been identified in the human placenta (PMID: 32033212). Homocitrulline is a metabolite that can be detected in larger amounts in the urine of individuals with urea cycle disorders (OMIM 238970). The accumulation of carbamylphosphate due to depleted supply of ornithine for the urea cycle may be responsible for the enhanced synthesis of homocitrulline and homoarginine in some cases (PMID 2474087). [HMDB] L-Homocitrulline is metabolized to homoarginine through homoargininosuccinate via the urea cycle pathway and its metabolic abnormality could lead to Lysinuric Protein Intolerance (LPI). L-Homocitrulline is metabolized to homoarginine through homoargininosuccinate via the urea cycle pathway and its metabolic abnormality could lead to Lysinuric Protein Intolerance (LPI).
Formiminoglutamic acid
Measurement of this acid in the urine after oral administration of histidine provides the basis for the diagnostic test of folic acid deficiency and of megaloblastic anemia of pregnancy. [HMDB] Measurement of this acid in the urine after oral administration of histidine provides the basis for the diagnostic test of folic acid deficiency and of megaloblastic anemia of pregnancy.
Dodecanol
Dodecanol, also known as dodecyl alcohol or lorol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, dodecanol is considered to be a fatty alcohol lipid molecule. Dodecanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Dodecanol can be synthesized from dodecane. Dodecanol can also be synthesized into lauryl palmitoleate and dodecyl palmitate. Dodecanol can be found in a number of food items such as watermelon, quince, prickly pear, and brassicas, which makes dodecanol a potential biomarker for the consumption of these food products. Dodecanol can be found primarily in feces and saliva. Dodecanol exists in all eukaryotes, ranging from yeast to humans. Dodecanol (systematically named dodecan-1-ol) is an organic compound with the chemical formula CH3(CH2)10CH2OH (also written as C 12H 26O). It is tasteless, colourless solid with a floral smell. It is classified as a fatty alcohol . Dodecanol, also known by its IUPAC name 1-dodecanol or dodecan-1-ol, and by its trivial name dodecyl alcohol and lauryl alcohol, is a fatty alcohol. Dodecanol is a colourless, water insoluble solid with a melting point of 24 °C and boiling point of 259 °C. It has a floral odor. Dodecanol can be obtained from palm kernel or coconut oil fatty acids and methyl esters by reduction. 1-Dodecanol is an endogenous metabolite. 1-Dodecanol is an endogenous metabolite.
Proparacaine
Proparacaine is only found in individuals that have used or taken this drug. It is a topical anesthetic drug of the amino ester group. It is available as its hydrochloride salt in ophthalmic solutions at a concentration of 0.5\\%. [Wikipedia]The exact mechanism whereby proparacaine and other local anesthetics influence the permeability of the cell membrane is unknown; however, several studies indicate that local anesthetics may limit sodium ion permeability through the lipid layer of the nerve cell membrane. Proparacaine may alter epithelial sodium channels through interaction with channel protein residues. This limitation prevents the fundamental change necessary for the generation of the action potential. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics S - Sensory organs > S01 - Ophthalmologicals > S01H - Local anesthetics > S01HA - Local anesthetics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent
2,2'-Dihydroxydiethylamine
A member of the class of ethanolamines that is ethanolamine having a N-hydroxyethyl substituent. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; ZBCBWPMODOFKDW-UHFFFAOYSA-N_STSL_0222_Diethanolamine_0002fmol_190114_S2_LC02MS02_004; 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. Diethanolamine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=111-42-2 (retrieved 2024-11-05) (CAS RN: 111-42-2). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
glycocyamine
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D000345 - Affinity Labels MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; BPMFZUMJYQTVII-UHFFFAOYSA-N_STSL_0241_Glycocyamine_1000fmol_190403_S2_LC02MS02_057; 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.
L-Homocitrulline
A L-lysine derivative that is L-lysine having a carbamoyl group at the N(6)-position. It is found in individuals with urea cycle disorders. L-Homocitrulline is metabolized to homoarginine through homoargininosuccinate via the urea cycle pathway and its metabolic abnormality could lead to Lysinuric Protein Intolerance (LPI). L-Homocitrulline is metabolized to homoarginine through homoargininosuccinate via the urea cycle pathway and its metabolic abnormality could lead to Lysinuric Protein Intolerance (LPI).
ISOBUTYRIC ACID
A branched fatty acid comprising propanoic acid carrying a methyl branch at C-2.
Danazol
G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03X - Other sex hormones and modulators of the genital system > G03XA - Antigonadotropins and similar agents D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C2092 - Gonadotropin Releasing Hormone Antagonist C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C2360 - Anabolic Steroid
Lauryl alcohol
1-Dodecanol is an endogenous metabolite. 1-Dodecanol is an endogenous metabolite.
proparacaine
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics S - Sensory organs > S01 - Ophthalmologicals > S01H - Local anesthetics > S01HA - Local anesthetics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent
Formiminoglutamic acid
The N-formimidoyl derivative of L-glutamic acid
Butyrylcarnitine
Butyrylcarnitine is a metabolite in plasma, acts as a biomarker to improve the diagnosis and prognosis of heart failure, and is indicative of anomalous lipid and energy metabolism.
Butylbenzyl phthalate
D009676 - Noxae > D013723 - Teratogens
