ピーク情報
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リーフレタスグリーン
pos
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| Peak #5936 MN MID: SE198_S12_M90 |
| m/z: 339.10770, RT: 41.66, 強度: 21435, ログ強度: 0.83, アダクト: [M+H]+, 共有数（同様のピークを含むサンプル数）: 4 |
| DB検索結果: (9 names) 1-Caffeoyl-4-deoxyquinic acid;7-(alpha-D-Glucopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one;Jiadifenin;Hydrojuglone glucoside;alpha-Hydrojuglone-4-glucoside;5-p-Coumaroylquinic acid;4-p-Coumaroylquinic... |
| DBごとのヒット数: ALL 8 KG 3 KN 3 HM 2 |
| FlavonoidSearch最大スコア MS2: 0.143, MS3: - |
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安定同位体ラベル実験で見積もられた原子数:
N: 0
S: 0
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DB検索結果
ppm
| 組成式 | 分子量 | 誤差(Δppm） | 候補化合物名（代表で最短名を記載） | 化合物ID |
|---|---|---|---|---|
| C16H18O8 | 338.10017 | 0.747 | 1-Caffeoyl-4-deoxyquinic acid | KEGG: C10432 KNApSAcK: C00002717 |
| C16H18O8 | 338.10017 | 0.747 | 7-(alpha-D-Glucopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one | HMDB: HMDB0244795 |
| C16H18O8 | 338.10017 | 0.747 | Hydrojuglone glucoside | HMDB: HMDB0041191 |
| C16H18O8 | 338.10017 | 0.747 | Jiadifenin | KNApSAcK: C00045331 |
| C16H18O8 | 338.10017 | 0.747 | alpha-Hydrojuglone-4-glucoside | HMDB: HMDB0034242 KNApSAcK: C00029670 |
| C16H18O8 | 338.10017 | 0.747 | p-Coumaroyl quinic acid | HMDB: HMDB0029681, HMDB0301709 KEGG: C12208 KNApSAcK: C00029511, C00052747, C00055770 |
| C16H18O8 | 338.10017 | 0.747 | 4-p-Coumaroylquinic acid | HMDB: HMDB0301710, HMDB0302093, HMDB0304656 KEGG: C10441 KNApSAcK: C00002730, C00032657, C00055769 |
| C16H18O8 | 338.10017 | 0.747 | 4-Hydroxy-5-methylcoumarin 4-O-beta-D-glucopyranoside | KNApSAcK: C00044063 |
MSnスペクトル情報
| Level: 2, プリカーサーm/z: 339.10751 |
| Splash: splash10-004j-0902000000-f65d4d55b4c42e55583c |
| m/z | Int. | NL | Rel.Int. |
|---|---|---|---|
| 176.93 | 1108 | 162 | 1000 |
| 148.90 | 304 | 190 | 274 |
| 321.14 | 209 | 18 | 189 |
| 146.97 | 192 | 192 | 172 |
| 320.37 | 124 | 19 | 111 |
| 195.05 | 121 | 144 | 109 |
| 307.21 | 90 | 32 | 80 |
| 176.20 | 77 | 163 | 69 |
FlavonoidSearch結果
| Score | Symbolized Name | MSMS-Category | MSMS-Aglycone |
|---|---|---|---|
| 0.143 | [Chalcone]-A(1OH)-B(1OH, 1OMe, 1(C-Prenyl)) | Chalcone | Licochalcone C |
| 0.125 | [Flavanone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH) | Flavanone | Citflavanone |
| 0.125 | [Flavanone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH) | Flavanone | Paratocarpin K |
| 0.100 | [2'-Hydroxychalcone]-A(1OH, 1OMe, 1(C-Prenyl))-B(1OH) | 2'-Hydroxychalcone | 4-Hydroxyderricin |
| 0.100 | [2'-Hydroxychalcone]-A(1OH, 1OMe, 1(C-Prenyl))-B(1OH) | 2'-Hydroxychalcone | Bavachalcone |
| 0.095 | [Flavanone]-A(1OMe, 1(C-Prenyl))-B(1OH) | Flavanone | 4'-Hydroxyisoderricin |
| 0.095 | [Flavanone]-A(1OMe, 1(C-Prenyl))-B(1OH) | Flavanone | Bavachinin |
| 0.059 | [2'-Hydroxychalcone]-A(3OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(none) | 2'-Hydroxychalcone | Mallotus A |
| 0.056 | [Pterocarpan]-A(1OH)-B(1OMe, 1(C-Prenyl)) | Pterocarpan | Sandwicensin |
| 0.050 | [2'-Hydroxychalcone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(2OH) | 2'-Hydroxychalcone | 3,4,2'-Trihydroxy-6'',6''-dimethylpyrano[2'',3'':4',3']chalcone |
| 0.048 | [2'-Hydroxychalcone]-A(2OH, 1OMe, 1(C-Prenyl))-B(none) | 2'-Hydroxychalcone | Isoxanthohumol(Helichrysum) |
| 0.048 | [2'-Hydroxychalcone]-A(2OH, 1OMe, 1(C-Prenyl))-B(none) | 2'-Hydroxychalcone | 2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone |
| 0.045 | [Flavanone]-A(1OH, 1OMe, 1(C-Prenyl))-B(none) | Flavanone | 5-Methoxy-7-hydroxy-8-C-prenylflavanone |
| 0.045 | [Flavanone]-A(1OH, 1OMe, 1(C-Prenyl))-B(none) | Flavanone | Tephrinone |
| 0.045 | [Flavanone]-A(1OH, 1OMe, 1(C-Prenyl))-B(none) | Flavanone | 5-Hydroxy-7-methoxy-6-C-prenylflavanone |
| 0.043 | [Flavone]-A(2OH)-B(1OH, 1(C-Prenyl)) | Flavone | Yinyanghuo D |
| 0.043 | [Flavone]-A(2OH, 1(C-Prenyl))-B(1OH) | Flavone | 5,7,4'-Trihydroxy-6-prenylflavone |
| 0.043 | [Flavone]-A(2OH, 1(C-Prenyl))-B(1OH) | Flavone | Licoflavone C |
| 0.042 | [Isoflavone]-A(2OH, 1(C-Prenyl))-B(1OH) | Isoflavone | Wighteone |
| 0.042 | [Isoflavone]-A(2OH, 1(C-Prenyl))-B(1OH) | Isoflavone | Lupiwighteone |
| 0.042 | [Isoflavone]-A(2OH)-B(1OH, 1(C-Prenyl)) | Isoflavone | Isowighteone |
| 0.034 | [Flavonol]-A(2OH, 1(C-Prenyl))-B(none) | Flavonol | 3,5,7-Trihydroxy-8-prenylflavone |
| 0.034 | [Flavonol]-A(2OH, 1(C-Prenyl))-B(none) | Flavonol | 3,5,7-Trihydroxy-6-prenylflavone |
| 0.000 | [Auronol (2-OMe)]-A(1([2,3:@@]-Furano))-B(1([@@]-Methylenedioxy)) | Auronol | Castillene D |
| 0.000 | [Chalcone]-A(1OH)-B(1OH, 1OMe, 1(1,1-Dimethylallyl)) | Chalcone | Licochalcone A |
| 0.000 | [Chalcone]-A(1OH, 1OMe, 1([2,3:@@]-Furano))-B(1([@@]-Methylenedioxy)) | Chalcone | 5'-Hydroxy-2'-methoxy-3,4-methylenedioxyfurano[2'',3'':4',3']chalcone |
| 0.000 | [beta-Hydroxy(or Oxodihydro)chalcone]-A(1OMe, 1Oxo, 1([2,3:@@]-Furano))-B(1([@@]-Methylenedioxy)) | beta-Hydroxy(or Oxodihydro)chalcone | Ovalitenone |
| 0.000 | [beta-Hydroxy(or Oxodihydro)chalcone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH) | beta-Hydroxy(or Oxodihydro)chalcone | Glyinflanin B |
| 0.000 | [Dihydrochalcone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OMe) | Dihydrochalcone | Crotaramin |
| 0.000 | [Flavanone]-A(1OMe, 1(2-Hydroxy-1,1-dimethylallyl))-B(none) | Flavanone | Falciformin |
| 0.000 | [Flavanone]-A(2OH, 1(C-Prenyl), 1Methyl)-B(none) | Flavanone | 6-C-Prenyl-8-C-methylpinocembrin |
| 0.000 | [Flavanone]-A(2OH, 1(C-Prenyl), 1Methyl)-B(none) | Flavanone | 5,7-Dihydroxy-6-methyl-8-prenylflavanone |
| 0.000 | [Flavanone]-A(2OH, 1(4-Oxoprenyl))-B(none) | Flavanone | 5,7-Dihydroxy-8-C-(4-oxoprenyl)flavanone |
| 0.000 | [Flavonol]-A(2OH, 1(1,1-Dimethylallyl))-B(none) | Flavonol | 8-(1,1-Dimethylallyl)galangin |
| 0.000 | [Flavan 4-ol]-A(1OMe, 1([2,3:@@]-(5-Isopropenyldihydrofurano)))-B(none) | Flavan 4-ol | Hildgardtol A |
| 0.000 | [Flavan 4-ol]-A(1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(none) | Flavan 4-ol | Hildgardtol B |
| 0.000 | [Flavan]-A(2OMe, 1(C-Prenyl))-B(none) | Flavan | 5,7-Dimethoxy-8-prenylflavan |
| 0.000 | [CCS-type derivative / [2,3,4:5,4a,4]-(6-Carboxypyrano)anthocyanidin]-A(1OH)-B(1OH) | CCS-type derivative / [2,3,4:5,4a,4]-(6-Carboxypyrano)anthocyanidin | 5-Carboxypyranopelargonidin |
| 0.000 | [Isoflavone]-A(1OH)-B(1([2,3:@@]-(6,6-Dimethyl-5-hydroxydihydropyrano))) | Isoflavone | Psoralenol |
| 0.000 | [Isoflavone]-A(2OH, 1(1,1-Dimethylallyl))-B(1OH) | Isoflavone | 6-(1,1-Dimethylallyl)genistein |
| 0.000 | [Isoflavone]-A(1OH, 1([2,3:@@]-(6,6-Dimethyldihydropyrano)))-B(1OH) | Isoflavone | Crotalarin |
| 0.000 | [Isoflavanone]-A(1([2,3:@@]-Furano))-B(1OMe, 1([@@]-Methylenedioxy)) | Isoflavanone | Neotenone |
| 0.000 | [Isoflavan]-A(1OH)-B(1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano))) | Isoflavan | 2'-O-Methylphaseollinisoflavan |
| 0.000 | [Isoflavan]-A(1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH, 1OMe) | Isoflavan | 4'-O-Methylglabridin |
| 0.000 | [Pterocarpan]-A(1OMe, 1([2,3:@@]-Furano))-B(1([@@]-Methylenedioxy)) | Pterocarpan | Ficinin |
| 0.000 | [Pterocarpan]-A(1OH, 1([2,3:@@]-(5-Isopropenyldihydrofurano)))-B(1OH) | Pterocarpan | Apiocarpin |
| 0.000 | [Pterocarpan-6a-ol]-A(1([2,3:@@]-(5-Isopropenyldihydrofurano)))-B(1OH) | Pterocarpan-6a-ol | Glyceollin III |
| 0.000 | [Pterocarpan-6a-ol]-A(1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH) | Pterocarpan-6a-ol | Glyceollin I |
| 0.000 | [Pterocarpan-6a-ol]-A(1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH) | Pterocarpan-6a-ol | Glyceollin II |
| 0.000 | [Pterocarpan-6a-ol]-A(1OH)-B(1([2,3:@@]-(6,6-Dimethylpyrano))) | Pterocarpan-6a-ol | Tuberosin |
| 0.000 | [2-Phenylbenzofuran]-A(1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(2OH) | 2-Phenylbenzofuran | Neoraufurane |