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 |
|---|---|---|---|---|---|
| Oxytetracycline (BioCAD00000015744)
Oxytetracycline is a tetracycline analog isolated from the actinomycete streptomyces rimosus and used in a wide variety of clinical conditions. [PubChem]Oxytetracycline inhibits cell growth by inhibiting translation. It binds to the 30S ribosomal subunit and prevents the amino-acyl tRNA from binding to the A site of the ribosome. The binding is reversible in nature. Oxytetracycline is lipophilic and can easily pass through the cell membrane or passively diffuses through porin channels in the bacterial membrane. Oxytetracycline is a clinically used broad-spectrum antibacterial antibiotic. It is approved by FDA for use in fish and animal feeds. Oxytetracycline is known as a broad-spectrum antibiotic due to its activity against such a wide range of infections. It was the second of the tetracyclines to be discovered. Oxytetracycline, like other tetracyclines, is used to treat many infections common and rare. Its better absorption profile makes it preferable to tetracycline for moderately severe acne, but alternatives sould be sought if no improvement occurs by 3 months |
461.1554 | 426.11 | 3.71 min | [M+H]+ | |
| 11a-Hydroxytetracycline (BioCAD00000001815)
11a-hydroxytetracycline zwitterion is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxytetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a zwitterion and an an 11a-hydroxytetracyline zwitterion. It is a tautomer of an 11a-hydroxytetracycline. |
461.1554 | 426.12 | 3.71 min | [M+H]+ | |
| Oxyterracin (BioCAD00000183904)
|
461.1554 | 426.12 | 3.71 min | [M+H]+ | |
| oxytetracycline zwitterion (BioCAD00000547752)
A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group of oxytetracycline; major species at pH 7.3." [] |
461.1554 | 426.12 | 3.71 min | [M+H]+ | |
| 11a-hydroxytetracycline (BioCAD00000540199)
A member of the class of tetracyclines obtained by selective hydroxylation at position 11a of tetracycline." [] |
461.1554 | 426.12 | 3.71 min | [M+H]+ | |
| OXYTETRACYCLINE (BioCAD00000796992)
|
461.1554 | 201.05 | 3.71 min | [M+H]+ | |
| 11a-Hydroxytetracycline-6,12-hemiketal (BioCAD00000636112)
|
461.1554 | 444.13 | 3.71 min | [M+H]+ | |
| (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxyoxane-3,4,5-triol (BioCAD00000776313)
|
461.1664 | 89.02 | 6.06 min | [M+HCOO]- | |
| (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-phenylethoxy)oxane-3,4,5-triol (BioCAD00000776344)
|
461.1664 | 89.02 | 6.06 min | [M+HCOO]- | |
| Isoscoparine (BioCAD00000012669)
Isoscoparin |
461.1089 | 63.31 | 4.45 min | [M-H]- | |
| Chrysophanol 8-OβD-glucoside (BioCAD00000008471)
Chrysophanein is found in garden rhubarb. Chrysophanein is isolated from Rheum, Rumex species. |
461.1089 | 253.05 | 4.45 min | [M+HCOO]- | |
| Lophotoxin (BioCAD00000013484)
Lophotoxin is a natural product found in Leptogorgia alba and Leptogorgia violacea with data available. |
461.1453 | 415.14 | 0.69 min | [M+HCOO]- | |
| Isoflavone base + 2O, O-Hex (BioCAD00000781808)
|
461.1089 | 253.05 | 4.45 min | [M+HCOO]- | |
| Asp Leu Ser Glu (BioCAD00001376247)
|
461.1889 | 461.19 | 5.42 min | [M-H]- | |
| 2-Phenylethyl 6-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-?-D-glucopyranoside (BioCAD00001531482)
|
461.1664 | 149.05 | 6.06 min | [M+HCOO]- | |
| Toringin (BioCAD00000033036)
Toringin is found in fruits. Toringin occurs in Malus species. |
461.1089 | 253.05 | 4.45 min | [M+HCOO]- | |
| 2-Phenylethyl 2-O-?-D-xylopyranosyl-?-D-glucopyranoside (BioCAD00001531654)
|
461.1664 | 89.02 | 6.06 min | [M+HCOO]- | |
| Ser Leu Glu Asp (BioCAD00001487531)
|
461.1889 | 461.19 | 5.42 min | [M-H]- | |
| Asp Ile Ser Glu (BioCAD00001375444)
|
461.1889 | 461.19 | 5.42 min | [M-H]- | |
| Scoparin (BioCAD00000385702)
Scoparin |
461.1089 | 341.07 | 3.7 min | [M-H]- | |
| [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate (BioCAD00000775863)
|
461.1301 | 137.02 | 3.76 min | [M-H]- | |
| 7,4'-Dihydroxyflavone 7-glucoside (BioCAD00000458325)
7,4'-Dihydroxyflavone 7-glucoside |
461.1089 | 253.05 | 4.45 min | [M+HCOO]- | |
| 8-CβD-Glucopyranosyldiosmetin (BioCAD00000459000)
8-C-beta-D-Glucopyranosyldiosmetin |
461.1089 | 341.07 | 3.7 min | [M-H]- | |
| 7,2'-Dihydroxyflavone 7-glucoside (BioCAD00000458308)
7,2'-Dihydroxyflavone 7-glucoside |
461.1089 | 253.05 | 4.45 min | [M+HCOO]- | |
| Glu Ser Asp Glu (BioCAD00001386430)
|
461.1514 | 461.15 | 3.71 min | [M+H-H2O]+ | |
| (L-leucyl)adenylate (BioCAD00000766567)
|
461.1544 | 461.16 | 3.71 min | [M+H]+ | |
| 7-Hydroxy-5,6,8,3'-tetramethoxy-4',5'-methylenedioxyflavone (BioCAD00000459569)
7-Hydroxy-5,6,8,3'-tetramethoxy-4',5'-methylenedioxyflavone |
461.1089 | 341.07 | 3.7 min | [M+CH3COO]- | |
| 5,7-dihydroxy-6-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (BioCAD00000775995)
|
461.1089 | 461.11 | 3.7 min | [M-H]- | |
| 5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (BioCAD00000775994)
|
461.1089 | 315.06 | 23.92 min | [M-H]- | |
| 6-Methoxyluteolin 7-rhamnoside (BioCAD00000005226)
6-Methoxyluteolin 7-rhamnoside |
461.1089 | 315.06 | 23.92 min | [M-H]- |