ピーク情報
|
イネ 葉 ニッポンバレ
pos
|
| Peak #3241 MN MID: SE199_S41_M90 |
| m/z: 417.15494, RT: 43.12, 強度: 51500, ログ強度: 1.12, アダクト: [2M+H]+, 共有数（同様のピークを含むサンプル数）: 2 |
| DB検索結果: (27 names) Sinapaldehyde;Plumbolactone A;Panepoxydione;Pyrenocine A;3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol;Methylferulic acid;5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone;5,8-Dihydroxy-4-methoxy-1... |
| DBごとのヒット数: ALL 25 KG 3 KN 15 HM 7 |
| FlavonoidSearch最大スコア MS2: 0.087, MS3: 0.053 |
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 |
|---|---|---|---|---|
| C11H12O4 | 208.07356 | 1.306 | Sinapoyl aldehyde | HMDB: HMDB0258301 KEGG: C05610 KNApSAcK: C00002775, C00031384 |
| C11H12O4 | 208.07356 | 1.306 | Plumbolactone A | KNApSAcK: C00050394 |
| C11H12O4 | 208.07356 | 1.306 | Panepoxydione | KNApSAcK: C00042825 |
| C11H12O4 | 208.07356 | 1.306 | Pyrenocine A | KNApSAcK: C00000541 |
| C11H12O4 | 208.07356 | 1.306 | 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol | HMDB: HMDB0040892 |
| C11H12O4 | 208.07356 | 1.306 | Methylferulic acid | HMDB: HMDB0034315 KNApSAcK: C00033558, C00053487 |
| C11H12O4 | 208.07356 | 1.306 | 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone | HMDB: HMDB0041692 |
| C11H12O4 | 208.07356 | 1.306 | 5,8-Dihydroxy-4-methoxy-1-tetralone | KNApSAcK: C00031465, C00034397 |
| C11H12O4 | 208.07356 | 1.306 | 2,3-Dihydro-7-methoxy-2-methyl-5,6-methylenedioxybenzofuran | HMDB: HMDB0036055 KNApSAcK: C00055228 |
| C11H12O4 | 208.07356 | 1.306 | Pyrenocine D | KNApSAcK: C00016042 |
| C11H12O4 | 208.07356 | 1.306 | Aporpinone A | KNApSAcK: C00035909 |
| C11H12O4 | 208.07356 | 1.306 | Anserinone A | KNApSAcK: C00050268 |
| C11H12O4 | 208.07356 | 1.306 | 6-Methoxymellein | HMDB: HMDB0038510 KEGG: C02381 KNApSAcK: C00003004, C00050705 |
| C11H12O4 | 208.07356 | 1.306 | Propanedioic acid, (2-phenylethyl)- | HMDB: HMDB0246216 |
| C11H12O4 | 208.07356 | 1.306 | Methyl cis-ferulate | HMDB: HMDB0302072 KNApSAcK: C00029337, C00030753, C00032011 |
| C11H12O4 | 208.07356 | 1.306 | Benzylsuccinate | HMDB: HMDB0012127 KEGG: C09816 |
| C11H12O4 | 208.07356 | 1.306 | 1-(2-Methoxy-3,4-methylenedioxyphenyl)-1-propanone | HMDB: HMDB0037308 |
| C11H12O4 | 208.07356 | 1.306 | Ethyl caffeate | HMDB: HMDB0301712 KNApSAcK: C00030221 |
| C11H12O4 | 208.07356 | 1.306 | 5-Hydroxymethylmellein | KNApSAcK: C00055690 |
| C11H12O4 | 208.07356 | 1.306 | (-)-Malbranicin | KNApSAcK: C00016918 |
| C11H12O4 | 208.07356 | 1.306 | Hofmeisterin | KNApSAcK: C00042589 |
| C11H12O4 | 208.07356 | 1.306 | Anthriscinol | HMDB: HMDB0041461 |
| C11H12O4 | 208.07356 | 1.306 | 5-(3',4'-Dihydroxyphenyl)-γ-valerolactone | HMDB: HMDB0029185, HMDB0240472 |
| C11H12O4 | 208.07356 | 1.306 | Cladobotrin II | KNApSAcK: C00024185 |
| C11H12O4 | 208.07356 | 1.306 | Dihydroxyphenyl-valerolactone | HMDB: HMDB0251346 |
MSnスペクトル情報
| Level: 2, プリカーサーm/z: 417.15448 |
| Splash: splash10-000i-0429000000-aa681c132b4b05640dc6 |
| m/z | Int. | NL | Rel.Int. |
|---|---|---|---|
| 387.16 | 33844 | 30 | 1000 |
| 166.98 | 13060 | 250 | 385 |
| 233.06 | 6865 | 184 | 202 |
| 235.05 | 3393 | 182 | 100 |
| 399.25 | 2745 | 18 | 81 |
| 181.00 | 2434 | 236 | 71 |
| 172.97 | 1852 | 244 | 54 |
FlavonoidSearch結果
| Score | Symbolized Name | MSMS-Category | MSMS-Aglycone |
|---|---|---|---|
| 0.087 | [Isoflavone]-A(1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano))) | Isoflavone | Munetone |
| 0.083 | [Flavone]-A(1OH, 1(C-Glu))-B(1OH) | Flavone | Bayin |
| 0.083 | [Flavone]-A(2OH, 1(C-Glu))-B(none) | Flavone | Chrysin 6-C-beta-D-glucopyranoside |
| 0.083 | [Flavone]-A(2OH, 1(C-Glu))-B(none) | Flavone | Chrysin 8-C-beta-D-glucopyranoside |
| 0.083 | [Isoflavone]-A(1OH, 1(C-Glu))-B(1OH) | Isoflavone | 8-Glucosyldaidzein |
| 0.000 | [Flavone]-A(1OH, 1OMe, 1(C-Arabinosyl))-B(1OH) | Flavone | Isomolludistin |
| 0.000 | [Flavone]-A(1OH, 1OMe, 1(C-Arabinosyl))-B(1OH) | Flavone | Molludistin |
| 0.000 | [Flavone]-A(2OH, 1(C-Rhamnosyl))-B(1OH) | Flavone | Isofurcatain |
| 0.000 | [Flavone]-A(4OMe)-B(1OMe, 1([@@]-Methylenedioxy)) | Flavone | Eupalestin |
| 0.000 | [Flavonol]-A(1OH, 1([2,3:@@]-(4-(p-Hydroxyphenyl)-6-oxodihydropyrano)))-B(1OH) | Flavonol | Calomelanol D |
| 0.000 | [Flavonol (3-OMe)]-A(2OH, 1OMe)-B(1OH, 1(3-hydroxy-3-methylbutyl)) | Flavonol | Aliarin |
| 0.000 | [Flavonol]-A(1OH, 2OMe)-B(1OH, 1(4-hydroxy-3-methylbutyl)) | Flavonol | 3,7-Dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxy-4H-1-benzopyran-4-one |
| 0.000 | [Flavonol (3-OMe)]-A(4OMe)-B(1([@@]-Methylenedioxy)) | Flavonol | Melibentin |
| 0.000 | [Flavonol (3-OMe)]-A(2OMe, 1([@@]-Methylenedioxy))-B(2OMe) | Flavonol | Melicophyllin |
| 0.000 | [6-Hydroxyrotenone]-A(1OH, 1OMe)-B(2OMe)-C(1(O-Acetyl)) | 6-Hydroxyrotenone | Dihydrostemonal 6-O-acetate |
| 0.000 | [4-phenylcoumarin]-A(1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)), 1Tiglyl)-B(none) | 4-phenylcoumarin | Apetalolide |
| Level: 3, プリカーサーm/z: 387.16602 |
| Splash: splash10-014i-0930000000-1cd1ddd7b5f2107d5e8e |
| m/z | Int. | NL | Rel.Int. |
|---|---|---|---|
| 166.94 | 14392 | 220 | 1000 |
| 233.07 | 5591 | 154 | 388 |
| 173.05 | 2792 | 214 | 194 |
| 205.03 | 959 | 182 | 66 |
| 181.02 | 759 | 206 | 52 |
FlavonoidSearch結果
| Score | Symbolized Name | MSMS-Category | MSMS-Aglycone |
|---|---|---|---|
| 0.053 | [Flavanone]-A(2OH, 1(C-Prenyl))-B(2OH, 1OMe) | Flavanone | Kushenol V |
| 0.053 | [Flavanone]-A(2OH, 1(C-Prenyl))-B(2OH, 1OMe) | Flavanone | Kushenol W |
| 0.053 | [Flavanone]-A(2OH, 1(C-Prenyl))-B(2OH, 1OMe) | Flavanone | Kenusanone D |
| 0.000 | [Dihydroflavonol]-A(2OH, 1(C-Prenyl))-B(1OH, 1OMe) | Dihydroflavonol | 3,5,7,4'-Tetrahydroxy-3'-methoxy-8-prenylflavanone |
| 0.000 | [2'-Hydroxychalcone]-A(2OH, 1([2,3:@@]-(4-Phenyl-4,5-dihydro-6-oxopyrano)))-B(none) | 2'-Hydroxychalcone | 8-Cinnamoyl-3,4-dihydro-5,7-dihydroxy-4-phenylcoumarin |
| 0.000 | [Flavanone]-A(1OH, 1([2,3:@@]-(4-Phenyl-4,5-dihydro-6-oxopyrano)))-B(none) | Flavanone | Calomelanol J |
| 0.000 | [Flavone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)), 1(3-Methylbutadienyl))-B(none) | Flavone | Fulvinervin B |
| 0.000 | [Flavone]-A(3OMe)-B(1OMe, 1([@@]-Methylenedioxy)) | Flavone | 5,6,7,3'-Tetramethoxy-4',5'-methylenedioxyflavone |
| 0.000 | [Flavone]-A(1OMe, 1([@@]-Methylenedioxy))-B(3OMe) | Flavone | 5,3',4',5'-Tetramethoxy-6,7-methylenedioxyflavone |
| 0.000 | [Flavone]-A(4OMe)-B(1([@@]-Methylenedioxy)) | Flavone | Linderoflavone B |
| 0.000 | [Flavonol (3-OMe)]-A(2OH, 1(3-hydroxy-3-methylbutyl))-B(1OH) | Flavonol | Topazolin hydrate |
| 0.000 | [Flavonol]-A(2OH, 1(3-hydroxy-3-methylbutyl))-B(1OMe) | Flavonol | Icaritin |
| 0.000 | [Flavonol (3-OMe)]-A(3OMe)-B(1([@@]-Methylenedioxy)) | Flavonol | Melisimplexin |
| 0.000 | [Flavonol (3-OMe)]-A(3OMe)-B(1([@@]-Methylenedioxy)) | Flavonol | Meliternin |
| 0.000 | [Flavan 3,4-diol (3-OMe)]-A(1OH, 1OMe, 1(C-Prenyl))-B(1OH) | Flavan 3,4-diol | 3,5-Di-O-methyl-8-prenylafzelechin-4beta-ol |
| 0.000 | [Flavan 3,4-diol (4-OMe)]-A(1OH, 1OMe, 1(C-Prenyl))-B(1OH) | Flavan 3,4-diol | 4,5-Di-O-methyl-8-prenylafzelechin-4beta-ol |
| 0.000 | [Isoflavone]-A(1OH)-B(2OH, 1OMe, 1(3-hydroxy-3-methylbutyl)) | Isoflavone | Kwakhurin hydrate |
| 0.000 | [Isoflavone]-A(1OMe, 1([@@]-Methylenedioxy))-B(3OMe) | Isoflavone | Irisflorentin |
| 0.000 | [Isoflavone]-A(4OMe)-B(1([@@]-Methylenedioxy)) | Isoflavone | 5,6,7,8-Tetramethoxy-3',4'-methylenedioxyisoflavone |
| 0.000 | [Isoflavanone-3-ol]-A(1OH)-B(2OH, 1OMe, 1(1,1-Dimethylallyl)) | Isoflavanone-3-ol | Secundifloran |
| Level: 3, プリカーサーm/z: 167.07178 |
| Splash: splash10-0ab9-0900000000-9d8df6e6d29834e80eee |
| m/z | Int. | NL | Rel.Int. |
|---|---|---|---|
| 106.97 | 397 | 60 | 1000 |
| 123.06 | 231 | 44 | 581 |
| 151.94 | 143 | 15 | 360 |
| 137.05 | 104 | 30 | 263 |
| 167.19 | 99 | -0 | 248 |
| 90.84 | 67 | 76 | 167 |
| 166.56 | 58 | 1 | 146 |
| 79.00 | 56 | 88 | 140 |
| 124.00 | 45 | 43 | 114 |
| 105.81 | 40 | 61 | 100 |
| 109.06 | 28 | 58 | 71 |
| 135.03 | 25 | 32 | 62 |
FlavonoidSearch結果
ヒットなし