ピーク情報
|
（かんきつ類） グレープフルーツ 白肉種 砂じょう 生
pos
|
| Peak #2294 MN MID: SE118_S070621_M90 |
| m/z: 349.14922, RT: 34.07, 強度: 5069, ログ強度: 0.34, アダクト: [M+H]+, 共有数（同様のピークを含むサンプル数）: 12 |
| DB検索結果: (7 names) Deutziol;3,4-Dihydroaucubin;Phyllaemblic acid B;(+)-Phyllaemblic acid B;Angeloside;Ajugol;Porfiromycin |
| DBごとのヒット数: ALL 6 KG 1 KN 4 HM 1 |
| FlavonoidSearch最大スコア MS2: 0.038, MS3: 0.250 |
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 |
|---|---|---|---|---|
| C15H24O9 | 348.14203 | -0.267 | Deutziol | KNApSAcK: C00010538 |
| C15H24O9 | 348.14203 | -0.267 | 3,4-Dihydroaucubin | KNApSAcK: C00036513 |
| C15H24O9 | 348.14203 | -0.267 | Phyllaemblic acid B | KNApSAcK: C00046299 |
| C15H24O9 | 348.14203 | -0.267 | Angeloside | KNApSAcK: C00031598 |
| C15H24O9 | 348.14203 | -0.267 | Ajugol | HMDB: HMDB0248074 KEGG: C17011 KNApSAcK: C00010600 |
| C16H20O5N4 | 348.14337 | -4.109 | Porfiromycin | HMDB: HMDB0256703 |
MSnスペクトル情報
| Level: 2, プリカーサーm/z: 349.14877 |
| Splash: splash10-0040-0594000000-ce7fde722fa89bb27c7f |
| m/z | Int. | NL | Rel.Int. |
|---|---|---|---|
| 126.86 | 721 | 222 | 1000 |
| 289.06 | 578 | 60 | 801 |
| 331.19 | 434 | 18 | 602 |
| 271.06 | 366 | 78 | 507 |
| 247.09 | 365 | 102 | 506 |
| 330.38 | 199 | 19 | 275 |
| 186.90 | 174 | 162 | 240 |
| 283.79 | 137 | 65 | 190 |
| 268.15 | 121 | 81 | 167 |
| 332.40 | 83 | 17 | 114 |
| 144.83 | 72 | 204 | 99 |
| 252.98 | 65 | 96 | 90 |
| 109.02 | 61 | 240 | 84 |
| 288.33 | 58 | 61 | 80 |
| 297.82 | 53 | 51 | 73 |
| 286.15 | 53 | 63 | 73 |
| 312.26 | 51 | 37 | 70 |
| 319.39 | 44 | 30 | 60 |
| 340.31 | 40 | 9 | 55 |
| 333.29 | 36 | 16 | 50 |
FlavonoidSearch結果
| Score | Symbolized Name | MSMS-Category | MSMS-Aglycone |
|---|---|---|---|
| 0.080 | [Dihydroflavonol]-A(2OH)-B(1OH, 2OMe) | Dihydroflavonol | Dihydrosyringetin |
| 0.043 | [Dihydroflavonol]-A(2OH, 1OMe)-B(1OH, 1OMe) | Dihydroflavonol | 3,5,7,3'-Tetrahydroxy-8,4'-dimethoxyflavanone |
| 0.043 | [Dihydroflavonol]-A(1OH, 2OMe)-B(2OH) | Dihydroflavonol | Dihydrogossypetin 7,8-dimethyl ether |
| 0.042 | [Flavan 3-ol]-A(1OH, 1OMe)-B(1OH, 2OMe) | Flavan 3-ol | Gallocatechin 7,3',5'-trimethyl ether |
| 0.030 | [Flavonol]-A(3OH)-B(2OH, 1OMe) | Flavonol | 3,6,7,8,3',4'-Hexahydroxy-5'-methoxyflavone |
| 0.030 | [Flavonol]-A(2OH, 1OMe)-B(3OH) | Flavonol | Hibiscetin 8-methyl ether |
| 0.030 | [Flavonol]-A(4OH)-B(1OH, 1OMe) | Flavonol | 3,5,6,7,8,4'-Hexahydroxy-3'-methoxyflavone |
| 0.000 | [Coumestan]-A(1OMe)-B(1([2,3:@@]-(6,6-Dimethylpyrano))) | Coumestan | Tuberostan |
| 0.000 | [Isoflavan]-A(2OH, 1OMe)-B(1OH, 2OMe) | Isoflavan | Machaerol C |
| 0.000 | [Flavone]-A(1([@@]-Methylenedioxy))-B(1([2,3:@@]-(6,6-Dimethylpyrano))) | Flavone | 6'',6''-Dimethyl-3',4'-methylenedioxypyrano[2'',3'':7,8]flavone |
| 0.000 | [Flavone]-A(2OMe, 1(3-Methylbutadienyl))-B(none) | Flavone | trans-Anhydrotephrostachin |
| 0.000 | [Dihydroflavonol]-A(2OH, 2Methyl)-B(3OH) | Dihydroflavonol | 3,5,7,3',4',5'-Hexahydroxy-6,8-dimethylflavanone |
| 0.000 | [4-substituted Flavan 3-ol (4-Carboxymethyl)]-A(2OH)-B(2OH) | 4-substituted Flavan 3-ol | Dryopteric acid |
| 0.000 | [Isoflavone]-A(1([@@]-Methylenedioxy))-B(1([2,3:@@]-(6,6-Dimethylpyrano))) | Isoflavone | Calopogoniumisoflavone B |
| 0.000 | [Pterocarpan]-A(1([2,3:@@]-Furano))-B(1OH, 1(C-Prenyl)) | Pterocarpan | Erybraedin E |
| Level: 3, プリカーサーm/z: 126.86151 |
| Splash: splash10-0002-9100000000-2dfdf04b520f9e67c913 |
| m/z | Int. | NL | Rel.Int. |
|---|---|---|---|
| 98.95 | 55 | 28 | 1000 |
| 70.92 | 21 | 56 | 387 |
| 80.85 | 14 | 46 | 249 |
| 108.97 | 7 | 18 | 134 |
| 130.28 | 4 | -3 | 65 |
FlavonoidSearch結果
ヒットなし
| Level: 3, プリカーサーm/z: 289.06464 |
| Splash: splash10-00b9-0940000000-e50eba7cc62ca4556da0 |
| m/z | Int. | NL | Rel.Int. |
|---|---|---|---|
| 126.87 | 45 | 162 | 1000 |
| 271.17 | 26 | 18 | 577 |
| 187.10 | 12 | 102 | 259 |
| 103.01 | 6 | 186 | 141 |
| 205.37 | 6 | 84 | 131 |
| 184.99 | 3 | 104 | 68 |
| 84.15 | 3 | 205 | 67 |
FlavonoidSearch結果
| Score | Symbolized Name | MSMS-Category | MSMS-Aglycone |
|---|---|---|---|
| 0.250 | [Dihydroflavonol]-A(2OH)-B(1OH) | Dihydroflavonol | Aromadendrin |
| 0.231 | [2'-Hydroxychalcone]-A(3OH)-B(2OH) | 2'-Hydroxychalcone | 3,4,2',4',6'-Pentahydroxychalcone |
| 0.214 | [Flavanone]-A(2OH)-B(2OH) | Flavanone | 5,7,2',6'-Tetrahydroxyflavanone |
| 0.214 | [Flavanone]-A(2OH)-B(2OH) | Flavanone | 5,7,2',5'-Tetrahydroxyflavanone |
| 0.214 | [Flavanone]-A(2OH)-B(2OH) | Flavanone | Eriodictyol |
| 0.214 | [Flavanone]-A(2OH)-B(2OH) | Flavanone | Steppogenin |
| 0.214 | [Flavanone]-A(3OH)-B(1OH) | Flavanone | Carthamidin |
| 0.214 | [Flavanone]-A(3OH)-B(1OH) | Flavanone | Isocarthamidin |
| 0.188 | [2'-Hydroxychalcone]-A(2OH)-B(3OH) | 2'-Hydroxychalcone | Robtein |
| 0.188 | [2'-Hydroxychalcone]-A(3OH)-B(2OH) | 2'-Hydroxychalcone | Neoplathymenin |
| 0.188 | [2'-Hydroxychalcone]-A(3OH)-B(2OH) | 2'-Hydroxychalcone | Okanin |
| 0.176 | [Flavanone]-A(2OH)-B(2OH) | Flavanone | Plathymenin |
| 0.176 | [Flavanone]-A(2OH)-B(2OH) | Flavanone | Isookanin |
| 0.111 | [Dihydrochalcone]-A(3OH)-B(1OMe) | Dihydrochalcone | 2',4',6'-Trihydroxy-4-methoxydihydrochalcone |
| 0.100 | [Dihydroflavonol]-A(1OH)-B(2OH) | Dihydroflavonol | Fustin |
| 0.100 | [Dihydroflavonol]-A(2OH)-B(1OH) | Dihydroflavonol | 3,5,7,2'-Tetrahydroxyflavanone |
| 0.067 | [Isoflavanone]-A(2OH)-B(2OH) | Isoflavanone | Dalbergioidin |
| 0.000 | [Dihydrochalcone]-A(1OH)-B(2OH, 1OMe) | Dihydrochalcone | Loureirin D |
| 0.000 | [Dihydrochalcone]-A(2OH, 1OMe)-B(1OH) | Dihydrochalcone | Asebogenin |
| 0.000 | [Dihydrochalcone]-A(2OH, 1OMe)-B(1OH) | Dihydrochalcone | 4,2',4'-Trihydroxy-6'-methoxydihydrochalcone |
| 0.000 | [Dihydrochalcone]-A(1OH, 1OMe)-B(2OH) | Dihydrochalcone | Dihydrocalythropsin |
| 0.000 | [Dihydrochalcone]-A(2OH)-B(1OH, 1OMe) | Dihydrochalcone | 4,2',4'-Trihydroxy-3-methoxydihydrochalcone |
| 0.000 | [Auronol]-A(1OH)-B(2OH) | Auronol | 2,6,3',4'-Tetrahydroxy-2-benzylcoumaranone |
| 0.000 | [Auronol]-A(2OH)-B(1OH) | Auronol | Maesopsin |
| 0.000 | [alpha-Hydroxychalcone]-A(2OH)-B(2OH) | alpha-Hydroxychalcone | 3,4,2',4',alpha-Pentahydroxychalcone |
| 0.000 | [Dihydrochalcone alpha-ol]-A(1OH, 1OMe)-B(1OH) | Dihydrochalcone alpha-ol | 4,4',alpha-Trihydroxy-2'-methoxydihydrochalcone |
| 0.000 | [Dihydrochalcone alpha-ol]-A(2OH)-B(1OMe) | Dihydrochalcone alpha-ol | 2',4',alpha-Trihydroxy-4-methoxydihydrochalcone |
| 0.000 | [2-Hydroxyflavanone]-A(2OH)-B(1OH) | 2-Hydroxyflavanone | 2,5,7,4'-Tetrahydroxyflavanone |
| 0.000 | [CCS-type derivative / [4,2']-Epoxyflavan 3-ol]-A(2OH)-B(1OH) | CCS-type derivative / [4,2']-Epoxyflavan 3-ol | Cyanomaclurin |
| 0.000 | [CCS-type derivative / [4,2']-Epoxyflavan 3-ol]-A(1OH)-B(2OH) | CCS-type derivative / [4,2']-Epoxyflavan 3-ol | 6,12-Mehthano-6H,12H-dibenzo[b,f][1,5]dioxocin-2,3,9,13-tetrol |
| 0.000 | [Flavan]-A(1OH)-B(2OH, 1OMe) | Flavan | 7,3',5'-Trihydroxy-4'-methoxyflavan |