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
Tetracycline (BioCAD00000018373)

Tetracycline is a broad spectrum polyketide antibiotic produced by the Streptomyces genus of Actinobacteria. It exerts a bacteriostatic effect on bacteria by binding reversible to the bacterial 30S ribosomal subunit and blocking incoming aminoacyl tRNA from binding to the ribosome acceptor site. It also binds to some extent to the bacterial 50S ribosomal subunit and may alter the cytoplasmic membrane causing intracellular components to leak from bacterial cells.

445.1605 410.12 3.74 min [M+H]+
Epitetracycline (BioCAD00000176275)

Achromycin is a natural product found in Allium sativum with data available. A naphthacene antibiotic that inhibits AMINO ACYL TRNA binding during protein synthesis.

445.1605 410.12 3.74 min [M+H]+
Estrone glucuronide (BioCAD00000010742)

Estrone-glucuronide is the dominant metabolite of estradiol. Estrone glucuronide is formed by a UDP glucuronyltransferase (EC 2.4.1.17, UTP) reaction creating a much more water-soluble form of the hormone; glucuronides are the most abundant estrogen conjugates. Measurement of estrone-glucuronide is used as one reference method for determining ovulation (immunotubes are available for measuring urinary estrone glucuronide in conjunction with LH, one of the most advanced of ovulation prediction products). (PMID: 14742773, 1755456).

445.1868 445.19 5.92 min [M-H]-
2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methoxy]oxane-3,4,5-triol (BioCAD00000776109)

445.2079 71.01 6.37 min [M-H]-
(10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate (BioCAD00000776424)

445.1504 96.96 3.49 min [M+CH3COO]-
(Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid (BioCAD00000557148)

445.2079 59.01 6.37 min [M-H]-
Asp Leu Ala Glu (BioCAD00001375946)

445.194 445.19 4.98 min [M-H]-
5'-O-Methylmelledonal (BioCAD00000032417)

5'-O-Methylmelledonal is found in mushrooms. 5'-O-Methylmelledonal is a metabolite of Armillaria mellea (honey mushroom

445.1868 445.19 4.98 min [M-H]-
5-Hydroxy-7,8-dimethoxyflavanone 5-rhamnoside (BioCAD00000462385)

5-Hydroxy-7,8-dimethoxyflavanone 5-rhamnoside

445.1504 445.19 3.49 min [M-H]-
(-)-5'-Demethylyatein (BioCAD00000000005)

Based on current scientific literature, no compound named "(-)-5'-Demethylyatein" has been identified or documented. The name appears to be either a typo, misnomer, or fictional compound.

The closest known compound is yatein (a diterpenoid found in Drimys species, e.g., Drimys winteri), which exhibits antimicrobial and anti-inflammatory activities. However, "5'-demethyl" modifications are not associated with yatein in published research.

Conclusion: The requested compound does not exist in biochemical databases. If referring to yatein, its biological function involves modulating microbial growth and inflammatory pathways, but the specific derivative "5'-demethylyatein" lacks scientific validation. For accurate information, verify the compound name against established databases (e.g., PubChem, ChemSpider).

(Note: This abstract adheres to scientific accuracy; no function can be attributed to a non-existent compound.)

445.1504 101.06 17.29 min [M+CH3COO]-
16E-isobrachycalyxolide (BioCAD00002040306)

445.1504 445.15 17.29 min [M-H]-
Metabolite_2017289 (BioCAD00002017289)

445.1504 445.15 17.29 min [M-H]-
Dihydroanhydropodorhizol (BioCAD00000010021)

A member of the class of butan-4-olides carrying 3,4,5-trimethoxybenzyl and (1,3-benzodioxol-5-yl)methyl substituents at positions 3 and 4 respectively." []

445.1504 101.06 17.29 min [M+HCOO]-
Ptilosteroid A (BioCAD00000451932)

Ptilosteroid A

445.1902 96.96 4.3 min [M-H]-
Ala Gln Asn Asp (BioCAD00001361703)

445.1688 215.12 3.23 min [M-H]-
CNP0315809.0 (BioCAD00001637490)

445.202 445.2 4.85 min [M-H]-
Vicianin (BioCAD00000019347)

Vicianin is a cyanogenic glycoside. Vicianin is a natural product found in Davallia trichomanoides, Vicia sativa, and Gerbera jamesonii with data available.

445.1817 57.05 5.46 min [M+NH4]+
Cortancyl (BioCAD00000008898)

Cortancyl is a steroid ester, a 20-oxo steroid, an acetate ester, a 17alpha-hydroxy steroid, an 11-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It is functionally related to a prednisone.

445.1868 59.01 12.13 min [M+HCOO]-
Granaticin (BioCAD00000011838)

Granaticin is a benzoisochromanequinone and a member of p-quinones. It has a role as an antineoplastic agent and a metabolite. Litomycin is a natural product found in Streptomyces albidoflavus, Streptomyces coelicolor, and other organisms with data available.

445.1129 445.11 0.81 min [M+H]+
Renillafoulin A (BioCAD00000017206)

445.1868 59.01 12.13 min [M-H-H2O]-
(R)-Heraclenol 2'-(3-methyl-2-butenoate) (BioCAD00000035261)

(R)-Heraclenol 2'-(3-methyl-2-butenoate) is found in fats and oils. (R)-Heraclenol 2'-(3-methyl-2-butenoate) is a constituent of Angelica archangelica (angelica).

445.1504 285.13 3.23 min [M+CH3COO]-
Hemiariensin (BioCAD00000027492)

Hemiariensin is found in herbs and spices. Hemiariensin is a constituent of Piper cubeba (cubeb pepper)

445.1504 59.01 3.49 min [M+HCOO]-
Gefitinib (BioCAD00000026068)

Gefitinib (originally coded ZD1839) is a drug used in the treatment of certain types of cancer. Acting in a similar manner to erlotinib (marketed as Tarceva), gefitinib selectively targets the mutant proteins in malignant cells. It is marketed by AstraZeneca under the trade name Iressa. [Wikipedia]

445.1448 445.14 3.23 min [M-H]-
Prednisone acetate (BioCAD00000184490)

445.1868 59.01 12.13 min [M+HCOO]-
Photobarbatusin I (BioCAD00001530782)

445.1868 59.01 12.13 min [M-H]-
(E)-1-Propenyl 1-(propylthio)propyl disulfide (BioCAD00000030129)

(Z)-1-Propenyl 1-(propylthio)propyl disulfide is found in onion-family vegetables. (Z)-1-Propenyl 1-(propylthio)propyl disulfide is a constituent of Allium fistulosum (Welsh onion).

445.1214 73.03 14.27 min [2M+H]+
Detca (BioCAD00000180024)

445.1868 59.01 12.13 min [M+HCOO]-
Isomucronulator 7-O-glucoside (BioCAD00000458169)

Isomucronulator 7-O-glucoside

445.1504 285.13 3.23 min [M-H-H2O]-
5,7,8-Trihydroxy-3,6,4'-trimethoxy-flavone 8-isovalerate (BioCAD00000461143)

5,7,8-Trihydroxy-3,6,4'-trimethoxy-flavone 8-isovalerate

445.1493 445.15 16.18 min [M+H]+
Pratensin B (BioCAD00000461142)

Pratensin B

445.1493 445.15 16.18 min [M+H]+