Metabolite Spectrum Library
采用广泛MRM方法进行了代谢物参考谱图数据的采集,构建了一个包含有约14万标准品化合物的参考库
| Metabolite | MRM Q1 | MRM Q3 | RT(minutes) | Adduct | Struct |
|---|---|---|---|---|---|
| Phenylalanine (BioCAD00000016170)
An aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group." [] |
166.0863 | 120.08 | 2.54 min | [M+H]+ | |
| L-Phenylalanine (BioCAD00000013107)
Phenylalanine (Phe), also known as L-phenylalanine is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (–NH2) and carboxyl (–COOH) functional groups, along with a side chain (R group) specific to each amino acid. L-phenylalanine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Phenylalanine is found in all organisms ranging from bacteria to plants to animals. It is classified as an aromatic, non-polar amino acid. In humans, phenylalanine is an essential amino acid and the precursor of the amino acid tyrosine. Like tyrosine, phenylalanine is also a precursor for catecholamines including tyramine, dopamine, epinephrine, and norepinephrine. Catecholamines are neurotransmitters that act as adrenalin-like substances. Interestingly, several psychotropic drugs (mescaline, morphine, codeine, and papaverine) also have phenylalanine as a constituent. Phenylalanine is highly concentrated in the human brain and plasma. Normal metabolism of phenylalanine requires biopterin, iron, niacin, vitamin B6, copper, and vitamin C. An average adult ingests 5 g of phenylalanine per day and may optimally need up to 8 g daily. Phenylalanine is highly concentrated in a number of high protein foods, such as meat, cottage cheese, and wheat germ. An additional dietary source of phenylalanine is artificial sweeteners containing aspartame (a methyl ester of the aspartic acid/phenylalanine dipeptide). As a general rule, aspartame should be avoided by phenylketonurics and pregnant women. When present in sufficiently high levels, phenylalanine can act as a neurotoxin and a metabotoxin. A neurotoxin is a compound that disrupts or attacks neural cells and neural tissue. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of phenylalanine are associated with at least five inborn errors of metabolism, including Hartnup disorder, hyperphenylalaninemia due to guanosine triphosphate cyclohydrolase deficiency, phenylketonuria (PKU), tyrosinemia type 2 (or Richner-Hanhart syndrome), and tyrosinemia type III (TYRO3). Phenylketonurics have elevated serum plasma levels of phenylalanine up to 400 times normal. High plasma concentrations of phenylalanine influence the blood-brain barrier transport of large neutral amino acids. The high plasma phenylalanine concentrations increase phenylalanine entry into the brain and restrict the entry of other large neutral amino acids (PMID: 19191004). Phenylalanine has been found to interfere with different cerebral enzyme systems. Untreated phenylketonuria (PKU) can lead to intellectual disability, seizures, behavioural problems, and mental disorders. It may also result in a musty smell and lighter skin. Classic PKU dramatically affects myelination and white matter tracts in untreated infants; this may be one major cause of neurological disorders associated with phenylketonuria. Mild phenylketonuria can act as an unsuspected cause of hyperactivity, learning problems, and other developmental problems in children. It has been recently suggested that PKU may resemble amyloid diseases, such as Alzheimer's disease and Parkinson's disease, due to the formation of toxic amyloid-like assemblies of phenylalanine (PMID: 22706200). Phenylalanine also has some potential benefits. Phenylalanine can act as an effective pain reliever. Its use in premenstrual syndrome and Parkinson's may enhance the effects of acupuncture and electric transcutaneous nerve stimulation (TENS). Phenylalanine and tyrosine, like L-DOPA, produce a catecholamine-like effect. Phenylalanine is better absorbed than tyrosine and may cause fewer headaches. Low phenylalanine diets have been prescribed for certain cancers with mixed results. For instance, some tumours use more phenylalanine than others (particularly melatonin-producing tumours called melanomas). |
166.0863 | 120.08 | 2.54 min | [M+H]+ | |
| Phenylethanolamine (BioCAD00000016176)
2-Hydroxyphenethylamine, also known as beta-phenethanolamine or 2-amino-1-phenylethanol, belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. It is the simplest member of the class of phenylethanolamines that is 2-aminoethanol bearing a phenyl substituent at the 1-position. 2-Hydroxyphenethylamine exists in all living organisms, ranging from bacteria to humans. 2-Hydroxyphenethylamine ia an amine found in the brain. It may be modulator of sympathetic functions. Its derivatives are adrenergic agonists and antagonists. |
120.0808 | 120.08 | 2.54 min | [M+H-H2O]+ | |
| Benzocaine (BioCAD00000007174)
Benzocaine is a surface anesthetic that acts by preventing transmission of impulses along nerve fibers and at nerve endings. Benzocaine is a local anesthetic commonly used as a topical pain reliever. It is the active ingredient in many over-the-counter analgesic ointments. Benzocaine is an ester, a compound made from the organic acid PABA (para-aminobenzoic acid) and ethanol. The process in which this ester is created is known as Fischer esterification. |
166.0863 | 120.06 | 2.54 min | [M+H]+ | |
| D-Phenylalanine (BioCAD00000009423)
The D-enantiomer of phenylalanine." [] |
166.0863 | 120.08 | 2.54 min | [M+H]+ | |
| Tricaine (BioCAD00000018786)
A benzoate ester that is the ethyl ester of 3-aminobenzoic acid. Used (in the form of its methanesulfonate salt) as an anaesthetic for fish." [] |
166.0863 | 120.06 | 2.54 min | [M+H]+ | |
| N,N-Dimethylaniline N-oxide (BioCAD00000014837)
Dimethylaniline-N-oxide is a substrate for Dimethylaniline monooxygenase 4, Dimethylaniline monooxygenase 3, Dimethylaniline monooxygenase 1, Dimethylaniline monooxygenase 5, Putative dimethylaniline monooxygenase 6 and Dimethylaniline monooxygenase 2. |
120.0808 | 120.08 | 2.54 min | [M+H-H2O]+ | |
| Indoline (BioCAD00000181919)
Indoline is a member of indoles. |
120.0808 | 120.08 | 2.54 min | [M+H]+ | |
| Adenine (BioCAD00000005880)
Adenine is a purine base. Adenine is found in both DNA and RNA. Adenine is a fundamental component of adenine nucleotides. Adenine forms adenosine, a nucleoside, when attached to ribose, and deoxyadenosine when attached to deoxyribose; it forms adenosine triphosphate (ATP), a nucleotide, when three phosphate groups are added to adenosine. Adenosine triphosphate is used in cellular metabolism as one of the basic methods of transferring chemical energy between chemical reactions. Purine inborn errors of metabolism (IEM) are serious hereditary disorders, which should be suspected in any case of neonatal fitting, failure to thrive, recurrent infections, neurological deficit, renal disease, self-mutilation and other manifestations. Investigation usually starts with uric acid (UA) determination in urine and plasma. (OMIM 300322, 229600, 603027, 232400, 232600, 232800, 201450, 220150, 232200, 162000, 164050, 278300). (PMID: 17052198, 17520339). |
136.0618 | 136.06 | 2.59 min | [M+H]+ | |
| 4-Hydroxy-2,6-dimethylaniline (BioCAD00000004338)
4-Hydroxy-2,6-dimethylaniline is a metabolite of lidocaine. Lidocaine, Xylocaine, or lignocaine is a common local anesthetic and antiarrhythmic drug. Lidocaine is used topically to relieve itching, burning and pain from skin inflammations, injected as a dental anesthetic or as a local anesthetic for minor surgery. (Wikipedia) |
120.0808 | 120.08 | 2.54 min | [M+H-H2O]+ | |
| L-(-)-Phenylalanine (BioCAD00000781571)
|
164.0717 | 147.05 | 2.63 min | [M-H]- | |
| Phenylalanine (BioCAD00000778666)
|
164.0717 | 147.05 | 2.63 min | [M-H]- | |
| 1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one (BioCAD00000035816)
1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one is found in alcoholic beverages. Proline-derived Maillard product. 1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one is a constituent of wort and beer. 1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one is a flavouring ingredient. |
120.0808 | 120.08 | 2.54 min | [M+H-H2O]+ | |
| Valylproline (BioCAD00000026909)
Valylproline is a dipeptide composed of valine and proline. 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. |
215.139 | 116.07 | 2.53 min | [M+H]+ | |
| 2,5-Xylidine (BioCAD00000003069)
A primary arylamine that is aniline in which the hydrogens at the 2- and 5-positions are replaced by methyl groups. It is used in the manufacture of dyes and other chemicals." [] |
120.0819 | 120.08 | 2.58 min | [M-H]- | |
| Glycyl-leucine (BioCAD00000011780)
Glycylleucine is a dipeptide composed of glycine and leucine. 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. It appears to be a common substrate for glycyl-leucine dipeptidase. |
189.1234 | 86.11 | 2.54 min | [M+H]+ | |
| Aethusin (BioCAD00000005954)
A polyene that is tridecane carrying trans double bonds at positions 2, 8, and 10 and triple bonds at positions 4 and 6. It is a phytotoxin isolated from the plant, Aethusa cynapium." [] |
169.1023 | 169.1 | 2.52 min | [M-H]- | |
| 3,5-Dimethylaniline (BioCAD00000175973)
3,5-xylidine is a dark brown liquid. (NTP, 1992) |
120.0819 | 120.08 | 2.58 min | [M-H]- | |
| Benzene oxide (BioCAD00000007136)
Arene oxide is an epoxide. |
95.0491 | 95.05 | 2.54 min | [M+H]+ | |
| Glutamylisoleucine (BioCAD00000026621)
Glutamylisoleucine is a dipeptide composed of glutamate and isoleucine, and is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Glutamylisoleucine 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. |
259.1299 | 130.09 | 2.53 min | [M-H]- | |
| Lathyrine (BioCAD00000013244)
L-Lathyrine is a non-proteinogenic L-alpha-amino acid. Lathyrine is a natural product found in Lathyrus tingitanus and Euglena gracilis with data available. |
182.0798 | 137.08 | 2.55 min | [M]+ | |
| trans-1,2-Dihydrobenzene-1,2-diol (BioCAD00000018661)
Trans-1,2-Dihydrobenzene-1,2-diol is an intermediate in the metabolism of Prostaglandin and leukotriene. It is a substrate for Aldo-keto reductase family 1 member C3, Aldo-keto reductase family 1 member C4, Aldo-keto reductase family 1 member C2 and Aldo-keto reductase family 1 member C1. |
95.0491 | 95.05 | 2.54 min | [M+H-H2O]+ | |
| 3-(4-Hydroxyphenyl)pyruvate (BioCAD00000003295)
4-Hydroxyphenylpyruvic acid (4-HPPA) is a keto acid that is involved in the tyrosine catabolism pathway. It is a product of the enzyme (R)-4-hydroxyphenyllactate dehydrogenase (EC 1.1.1.222) and is formed during tyrosine metabolism. The conversion from tyrosine to 4-HPPA is catalyzed by tyrosine aminotransferase. Additionally, 4-HPPA can be converted to homogentisic acid which is one of the precursors to ochronotic pigment. The enzyme 4-hydroxyphenylpyruvic acid dioxygenase (HPD) catalyzes the reaction that converts 4-hydroxyphenylpyruvic acid to homogentisic acid. A deficiency in the catalytic activity of HPD is known to lead to tyrosinemia type III, an autosomal recessive disorder characterized by elevated levels of blood tyrosine and massive excretion of tyrosine derivatives into urine. It has been shown that hawkinsinuria, an autosomal dominant disorder characterized by the excretion of 'hawkinsin,' may also be a result of HPD deficiency (PMID: 11073718). Moreover, 4-hydroxyphenylpyruvic acid is also found to be associated in phenylketonuria, which is also an inborn error of metabolism. There are two isomers of HPPA, specifically 4HPPA and 3HPPA, of which 4HPPA is the most common. 4-HPPA has been found to be a microbial metabolite in Escherichia (ECMDB). |
163.039 | 163.07 | 2.67 min | [M+H-H2O]+ | |
| N(6)-hydroxyadenine (BioCAD00000555467)
A member of the class of 6-aminopurinnes that is adenine in which one of the exocyclic amino hydrogens is replaced by a hydroxy group." [] |
152.0567 | 152.06 | 2.55 min | [M+H]+ | |
| 4-Hydroxy-L-threonine (BioCAD00000004361)
A hydroxy-amino acid consisting of L-threonine having a hydroxy substituent at the 4-position." [] |
136.0604 | 136.06 | 2.59 min | [M+H]+ | |
| 8-Chlorotheophylline (BioCAD00000177146)
8-chlorotheophylline is 1,3-Dimethylxanthine in which the hydrogen at position 8 is substituted by chlorine. It has a role as a central nervous system stimulant. It is a member of purines and an organochlorine compound. It is a conjugate acid of an 8-chlorotheophylline(1-). 8-Chlorotheophylline is a stimulant drug of the xanthine chemical class, with physiological effects similar to caffeine. Its main use is in combination with [Diphenhydramine] as the antiemetic drug [Dimenhydrinate]. The stimulant properties of 8-chlorotheophylline are thought to ward off the drowsiness caused by diphenhydramine's anti-histamine activity in the central nervous system. 8-chlorotheophylline produces a number of effects including nervousness, restlessness, insomnia, headache, and nausea, which are primarily attributed to its ability to block the adenosine receptor. Because adenosine causes a decrease in neuronal firing, blockade of the adenosine receptor causes the reverse effect resulting in excitation. |
213.0185 | 213.02 | 2.67 min | [M-H]- | |
| 3-Dimethylaminophenol (BioCAD00000384427)
3-dimethylaminophenol appears as needles (from ligroin) or a dark gray solid. (NTP, 1992) |
120.0808 | 122.07 | 2.62 min | [M+H-H2O]+ | |
| Ile-Glu (BioCAD00000495408)
Ile-Glu is a dipeptide. |
259.1299 | 130.09 | 2.52 min | [M-H]- | |
| 1-Aminocyclohexanecarboxylic acid (BioCAD00000174051)
1-amino-1-cyclohexanecarboxylic acid is an alpha-amino acid that is cyclohexanecarboxylic acid substituted by an amino group at position 1. It is functionally related to a cyclohexanecarboxylic acid. |
188.0928 | 141.98 | 2.53 min | [M+HCOO]- | |
| Brexpiprazole (BioCAD00000178722)
Brexpiprazole is a N-arylpiperazine. Brexpiprazole is an atypical antipsychotic and a novel D2 dopamine and serotonin 1A partial agonist called serotonin-dopamine activity modulator (SDAM). It has a high affinity for serotonin, dopamine and alpha (α)-adrenergic receptors. Although it is structurally similar to [aripiprazole], brexpiprazole has different binding affinities for dopamine and serotonin receptors. Compared to aripiprazole, brexpiprazole has less potential for partial agonist-mediated adverse effects such as extrapyramidal symptoms, which is attributed to lower intrinsic activity at the D2 receptor. It also displays stronger antagonism at the 5-HT1A and 5-HT2A receptors. Brexpiprazole was first approved by the FDA on July 10, 2015. Currently approved for the treatment of depression, schizophrenia, and agitation associated with dementia due to Alzheimer’s disease, brexpiprazole has also been investigated in other psychiatric disorders, such as post-traumatic stress disorder. Brexpiprazole is an Atypical Antipsychotic. Brexpiprazole is an atypical antipsychotic used in the treatment of schizophrenia and major depressive disorders. Brexpiprazole has been associated with a low rate of serum aminotransferase elevations during therapy but has not been linked to instances of clinically apparent acute liver injury. |
434.1897 | 434.19 | 2.6 min | [M+H]+ |