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 |
|---|---|---|---|---|---|
| 4-Chloro-L-phenylalanine (BioCAD00000174726)
2-amino-3-(4-chlorophenyl)propanoic acid is a phenylalanine derivative. A selective and irreversible inhibitor of tryptophan hydroxylase, a rate-limiting enzyme in the biosynthesis of serotonin (5-HYDROXYTRYPTAMINE). Fenclonine acts pharmacologically to deplete endogenous levels of serotonin. |
200.0473 | 154.04 | 3.21 min | [M+H]+ | |
| (2S)-2-(4-Chloroanilino)propanoic acid (BioCAD00000173906)
|
200.0473 | 154.04 | 3.21 min | [M+H]+ | |
| N-Chlorophenylalanine (BioCAD00000183158)
|
200.0473 | 154.04 | 3.21 min | [M+H]+ | |
| Methylmethionine sulfonium salt (BioCAD00000014057)
Methylmethionine sulfonium salt is an organic molecular entity. Methylmethionine chloride may be useful in helping the healing of gastric ulcers. In Japan, it is used as an over the counter product for gastrointestinal health support. It is also called "Vitamin U", but it is not a true vitamin. A vitamin found in green vegetables. It is used in the treatment of peptic ulcers, colitis, and gastritis and has an effect on secretory, acid-forming, and enzymatic functions of the intestinal tract. |
200.0506 | 154.04 | 3.76 min | [M+H]+ | |
| 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine (BioCAD00000036557)
3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine is found in animal foods. Mutagen found in cooked beef and pork. |
200.0931 | 200.09 | 34.79 min | [M+H]+ | |
| 2-imino-3-(indol-3-yl)propanoate (BioCAD00000473018)
A monocarboxylic acid anion that is the conjugate base of 2-imino-3-(indol-3-yl)propanoic acid, obtained by deprotonation of the carboxy group." [] |
200.0591 | 128.04 | 1.98 min | [M-H]- | |
| Heliopine lactam (BioCAD00002031794)
|
200.0564 | 200.06 | 1.34 min | [M-H]- | |
| 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one (BioCAD00000031827)
2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one is a minor product from the Maillard reaction of xylose and glycin |
200.0917 | 182.08 | 3.43 min | [M+H]+ | |
| Captopril (BioCAD00000007962)
A potent and specific inhibitor of PEPTIDYL-DIPEPTIDASE A. It blocks the conversion of ANGIOTENSIN I to ANGIOTENSIN II, a vasoconstrictor and important regulator of arterial blood pressure. Captopril acts to suppress the RENIN-ANGIOTENSIN SYSTEM and inhibits pressure responses to exogenous angiotensin. |
200.074 | 70.07 | 8.03 min | [M+H-H2O]+ | |
| Tricyanmelamin (BioCAD00000186403)
|
200.0439 | 199.92 | 0.63 min | [M-H]- | |
| Harmalol (BioCAD00000011970)
Harmalol is found in fruits. Harmalol is an alkaloid from Passiflora incarnata (maypops). Harmaline is a reversible inhibitor of MAO-A (RIMA). Harmine is a reversible inhibitor of MAO-A (RIMA). It is important to note that unlike synthetic pharmaceutical MAOIs such as phenelzine, harmine is reversible and selective meaning it does not have nearly as high a risk for the "cheese syndrome" caused by consuming tyramine-containing foods, which is a risk associated with monoamine oxidase A inhibitors, but not monoamine oxidase B inhibitors. Several alkaloids that function as monoamine oxidase inhibitors (MAOIs) are found in the seeds of Peganum harmala (also known as Harmal or Syrian Rue), including harmine, harmaline, and harmalol, which are members of a group of substances with a similar chemical structure collectively known as harmala alkaloids. These alkaloids are of interest for their use in Amazonian shamanism, where they are derived from other plants. The harmala alkaloid harmine which was once known as Telepathine and Banisterine is a naturally occurring beta-carboline alkaloid that is structurally related to harmaline, and also found in the vine Banisteriopsis caapi. Tetrahydroharmine is also found in B. caapi, but not P. harmala. Dr. Alexander Shulgin has suggesed that harmaline may be a breakdown product of harmine. Harmine and harmaline are reversible MAOIs of the MAO-A isoform of the enzyme, and can stimulate the central nervous system by inhibiting the metabolism of monoamine compounds such as serotonin and norepinephrine. The harmala alkaloids occur in Peganum harmala in concentrations of roughly 3%, though tests have documented anywhere from 2-7%, as natural sources tend to vary widely in chemical makeup. Harmala alkaloids are also found in the Banisteriopsis caapi vine, the key plant ingredient in the sacramental beverage Ayahuasca, in concentrations that range between 0.31-8.43% for harmine, 0.03-0.83% for harmaline and 0.05-2.94% for tetrahydroharmine. Other psychoactive plants are often added to Ayahuasca to achieve visionary states of consciousness; for example leaves from Psychotria viridis, which is a source of dimethyltryptamine (DMT). The harmala alkaloids serve to potentiate these brewed compounds by preventing their breakdown in the digestive tract. The harmala alkaloids are not especially psychoactive on their own, even at high dosages, when vomiting and diarrhea become the main effect |
200.0944 | 117.04 | 4.17 min | [M]+ | |
| (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion (BioCAD00000560332)
A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid." [] |
200.0564 | 110.04 | 1.95 min | [M+HCOO]- | |
| 4-Phenylpyridine (BioCAD00000030176)
4-Phenylpyridine is found in herbs and spices. 4-Phenylpyridine occurs in tea and peppermint. |
200.0717 | 154.05 | 3.2 min | [M+HCOO]- | |
| (+)-Leptosphaerin|2-acetamino-2,3-dideoxy-D-erythro-hex-2-enono-1,4-lactone|Leptosphaerin (BioCAD00002014202)
|
200.0564 | 200.06 | 1.34 min | [M-H]- | |
| 2-Phenylpyridine (BioCAD00000175327)
2-Phenylpyridine is a natural product found in Camellia sinensis with data available. |
200.0717 | 154.05 | 3.2 min | [M+HCOO]- | |
| L(+/-)-Alliin (BioCAD00000779049)
|
200.0352 | 154.02 | 1.06 min | [M+Na]+ | |
| 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid (BioCAD00000499768)
A cyclic ketone consisting of cyclohex-3-en-1-one substituted at position 5 by a carboxy group and position 6 by an amino group." [] |
200.0564 | 110.04 | 1.15 min | [M+HCOO]- | |
| 3-Phenylpyridine (BioCAD00000229190)
3-phenylpyridine is a member of the class of compounds known as phenylpyridines. Phenylpyridines are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. 3-phenylpyridine is slightly soluble (in water) and a strong basic compound (based on its pKa). 3-phenylpyridine can be found in peppermint, sweet orange, and tea, which makes 3-phenylpyridine a potential biomarker for the consumption of these food products. The compound is prepared by the reaction of phenyl lithium with pyridine: C6H5Li + C5H5N ‚Üí C6H5-C5H4N + LiH The reaction of iridium trichloride with 2-phenylpyridine proceeds via cyclometallation to give the chloride-bridged complex: 4 C6H5-C5H4N + 2 IrCl3(H2O)3 ‚Üí Ir2Cl2(C6H4-C5H4N)4 + 4 HCl This complex can be converted to the pictured tris(cyclometallated) derivative . |
200.0717 | 154.05 | 3.2 min | [M+HCOO]- | |
| 5-Phenylpenta-2,4-dienenitrile (BioCAD00000176652)
|
200.0717 | 154.05 | 3.2 min | [M+HCOO]- | |
| Captopril (BioCAD00000026308)
Captopril is a potent, competitive inhibitor of angiotensin-converting enzyme (ACE), the enzyme responsible for the conversion of angiotensin I (ATI) to angiotensin II (ATII). ATII regulates blood pressure and is a key component of the renin-angiotensin-aldosterone system (RAAS). Captopril may be used in the treatment of hypertension. |
200.074 | 70.07 | 8.03 min | [M+H-H2O]+ | |
| 1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline (BioCAD00000176925)
See also: Captopril (annotation moved to). |
200.074 | 70.07 | 8.03 min | [M+H-H2O]+ | |
| N2-hydroxy-L-tryptophan (BioCAD00000772752)
|
200.0591 | 116.06 | 0.79 min | [M-H-H2O]- | |
| 3-Amino-1,4-dioxo-1,4-dihydronaphthalene-2-carboxylic acid (BioCAD00000646647)
|
200.0342 | 200.04 | 1.06 min | [M+H-H2O]+ | |
| Carbaryl (BioCAD00000007974)
A carbamate ester obtained by the formal condensation of 1-naphthol with methylcarbamic acid." [] |
200.0717 | 200.07 | 6.91 min | [M-H]- | |
| 4-Nitrobiphenyl (BioCAD00000004483)
4-nitrobiphenyl is a white to yellow needle-like crystalline solid with a sweetish odor. (NIOSH, 2024) 4-Nitrobiphenyl is a member of biphenyls. Pnb has been used in trials studying the treatment of Pelvic Organ Prolapse. 4-Nitrobiphenyl is no longer manufactured or used in the United States. Limited information is available on the health effects of 4-nitrobiphenyl. Acute (short-term) exposure to 4-nitrobiphenyl in humans results in irritation of the eyes, mucous membranes, and respiratory tract, and headache, nausea, vomiting, and fatigue. Chronic (long-term) exposure to high concentrations of 4-nitrobiphenyl in workers has resulted in effects on the peripheral and central nervous systems and the liver and kidney. No information is available on the reproductive, developmental, or carcinogenic effects of 4-nitrobiphenyl in humans. EPA has not classified 4-nitrobiphenyl for carcinogenicity. 4-Nitrobiphenyl can cause cancer according to an independent committee of scientific and health experts. |
200.0706 | 200.06 | 8.03 min | [M+H]+ | |
| 5-Nitroacenaphthene (BioCAD00000004905)
5-nitroacenaphthene is a yellow powder. (NTP, 1992) 5-Nitroacenaphthene is a nitronaphthalene. 5-Nitroacenaphthene can cause cancer according to an independent committee of scientific and health experts. |
200.0706 | 200.06 | 8.03 min | [M+H]+ | |
| 5-Nitroanthranilate (BioCAD00000004906)
5-nitroanthranilic acid is an aminobenzoic acid in which the the amino group is ortho- to the carboxylic acid group, and which is substituted para- to the amino group by a nitro group. It is a conjugate acid of a 5-nitroanthranilate. 2-Amino-5-nitrobenzoic acid is a natural product found in Streptomyces scabiei with data available. |
200.0666 | 165.04 | 2.03 min | [M+NH4]+ | |
| N-(3-hydroxy-pentanoyl)-homoserine lactone (BioCAD00000432518)
N-(3-hydroxy-pentanoyl)-homoserine lactone |
200.0928 | 199.95 | 4.7 min | [M-H]- | |
| (Z)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide (BioCAD00000029357)
(Z)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide is found in onion-family vegetables. (Z)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide is a constituent of Allium sativum (garlic) and Allium ursinum (ramsons) |
200.0232 | 135 | 13.25 min | [M+NH4]+ | |
| 2-Methylnaphtho(1,2-d)thiazole (BioCAD00000779885)
|
200.0528 | 200.09 | 0.83 min | [M+H]+ |