ピーク情報
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ミヤコグサ
pos
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| Peak #6732 MN MID: SE205_S07_M90 |
| m/z: 489.28463, RT: 76.39, 強度: 38606, ログ強度: 1.09, アダクト: [M+H]+, 共有数（同様のピークを含むサンプル数）: 5 |
| DB検索結果: (20 names) Daturolactone 5;(-)-Daturolactone 5;11alpha-O-tigloyl-12beta-O-Acetyltenacigenin B;11beta,17alpha,21-trihydroxypregn-4-ene-3,20-dione 17-butyrate, 21-propionate;Methyl lucidenate L;2,3-Dihydrowithanol... |
| DBごとのヒット数: ALL 15 KG 1 KN 9 HM 4 LM 1 |
| FlavonoidSearch最大スコア MS2: -, MS3: 0.079 |
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 |
|---|---|---|---|---|
| C28H40O7 | 488.27740 | -0.095 | Daturolactone 5 | KNApSAcK: C00049629 |
| C28H40O7 | 488.27740 | -0.095 | 11alpha-O-tigloyl-12beta-O-Acetyltenacigenin B | KNApSAcK: C00035457 |
| C28H40O7 | 488.27740 | -0.095 | Hydrocortisone butyrate propionate | KEGG: C13358 LipidMAPS: LMST02030128 |
| C28H40O7 | 488.27740 | -0.095 | Dihydrowithanolide E | HMDB: HMDB0034057 KNApSAcK: C00039032 |
| C28H40O7 | 488.27740 | -0.095 | Methyl lucidenate L | KNApSAcK: C00051570 |
| C28H40O7 | 488.27740 | -0.095 | Withaphysacarpin | HMDB: HMDB0033690 |
| C28H40O7 | 488.27740 | -0.095 | Perulactone B | HMDB: HMDB0030119 |
| C28H40O7 | 488.27740 | -0.095 | Physacoztolide B | KNApSAcK: C00041761 |
| C28H40O7 | 488.27740 | -0.095 | Andrastin B | KNApSAcK: C00055071 |
| C28H40O7 | 488.27740 | -0.095 | Tubocapsanolide D | KNApSAcK: C00040574 LipidMAPS: LMST01160087 |
| C28H40O7 | 488.27740 | -0.095 | Isocochlioquinone C | KNApSAcK: C00045326 |
| C28H40O7 | 488.27740 | -0.095 | Philadelphicalactone A | KNApSAcK: C00045006 |
| C28H40O7 | 488.27740 | -0.095 | 14alpha-Hydroxyixocarpanolide | HMDB: HMDB0034334 |
| C28H40O7 | 488.27740 | -0.095 | (20S,22R)-3a,6a-epoxy-4beta,5beta,27-trihydroxy-1-oxowitha-24-enolide | LipidMAPS: LMST01160025 |
| C29H44O2S2 | 488.27827 | -1.875 | 2,6-Ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethylsulfanyl]phenol | HMDB: HMDB0254375 |
MSnスペクトル情報
| Level: 2, プリカーサーm/z: 489.28455 |
| Splash: splash10-00b9-0198500000-6d9ebcbe5b96bbf0e016 |
| m/z | Int. | NL | Rel.Int. |
|---|---|---|---|
| 325.22 | 11407 | 164 | 1000 |
| 471.40 | 7651 | 18 | 670 |
| 251.19 | 3071 | 238 | 269 |
| 221.01 | 2907 | 268 | 254 |
| 215.11 | 2570 | 274 | 225 |
| 146.99 | 2548 | 342 | 223 |
| 289.28 | 2517 | 200 | 220 |
| 233.16 | 2263 | 256 | 198 |
| 307.17 | 1696 | 182 | 148 |
| 269.03 | 622 | 220 | 54 |
| 453.32 | 601 | 36 | 52 |
FlavonoidSearch結果
| Score | Symbolized Name | MSMS-Category | MSMS-Aglycone |
|---|---|---|---|
| 0.000 | [Flavanone]-A(1OH, 1Methyl, 1([2,3:@@]-(4-Isopropyl-6,6,8,8-tetramethyl-5,7-dioxy-4,8-dihydrochromeno)))-B(none) | Flavanone | Lumaflavanone A |
| 0.000 | [Flavanone]-A(1OH, 1(C-Prenyl), 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano))) | Flavanone | Amorin |
| 0.000 | [Flavanone]-A(1OH, 1([2,3:@@]-(6-Methyl-6-(4-methyl-3-pentenyl)pyrano)))-B(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano))) | Flavanone | Flemichin A |
| 0.000 | [Flavanone]-A(1OH, 1(C-Prenyl), 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano))) | Flavanone | Euchrenone a11 |
| 0.000 | [Flavanone]-A(1OH, 1(C-Prenyl), 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano))) | Flavanone | Euchrenone a12 |
| 0.000 | [Flavone]-A(1OH, 1OMe, 1(1(O-Acetyl)-C-Glu))-B(1OH) | Flavone | Isoswertisin 2''-O-acetate |
| 0.000 | [3-substituted Flavone (3-Geranyl)]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(2OH) | 3-substituted Flavone | Rubraflavone D |
| 0.000 | [3-substituted Flavone (3-C-Prenyl)]-A(2OH)-B(1OH, 1([2,3:@@]-(6-Methyl-6-(4-methyl-3-pentenyl)pyrano))) | 3-substituted Flavone | Sanggenone K |
| 0.000 | [CCS-type derivative / [2',3]-Prenyloxidoflavone]-A(2OH, 2(C-Prenyl))-B(1OH) | CCS-type derivative / [2',3]-Prenyloxidoflavone | Artelastin |
| 0.000 | [Flavonol]-A(2OH, 2(C-Prenyl))-B(1([2,3:@@]-(6,6-Dimethylpyrano))) | Flavonol | Dorsilurin C |
| Level: 3, プリカーサーm/z: 471.36917 |
| Splash: splash10-0002-0900000000-5739d2c31a7910dd75bf |
| m/z | Int. | NL | Rel.Int. |
|---|---|---|---|
| 146.99 | 842 | 324 | 1000 |
| 325.37 | 54 | 146 | 64 |
FlavonoidSearch結果
| Score | Symbolized Name | MSMS-Category | MSMS-Aglycone |
|---|---|---|---|
| 0.000 | [2'-Hydroxychalcone]-A(1OH, 2OMe, 1([2,3:@@]-(5-Oxo-4-(1-Hydroxy-3-phenylallylidene)-4,5-dihydrofurano)))-B(none) | 2'-Hydroxychalcone | Didymocalyxin B |
| Level: 3, プリカーサーm/z: 325.22678 |
| Splash: splash10-0gc9-0980000000-fff3c41ad02317f39a30 |
| m/z | Int. | NL | Rel.Int. |
|---|---|---|---|
| 215.10 | 477 | 110 | 1000 |
| 251.22 | 288 | 74 | 604 |
| 233.22 | 279 | 92 | 584 |
| 135.04 | 183 | 190 | 384 |
| 132.92 | 181 | 192 | 379 |
| 123.06 | 103 | 202 | 214 |
| 149.03 | 88 | 176 | 184 |
| 137.04 | 86 | 188 | 179 |
| 145.07 | 85 | 180 | 179 |
| 173.13 | 81 | 152 | 170 |
| 121.01 | 78 | 204 | 164 |
| 108.92 | 76 | 216 | 159 |
| 307.34 | 71 | 18 | 147 |
| 150.93 | 64 | 174 | 134 |
| 94.94 | 58 | 230 | 121 |
| 147.07 | 56 | 178 | 118 |
| 235.12 | 45 | 90 | 94 |
| 159.09 | 43 | 166 | 89 |
| 195.15 | 40 | 130 | 83 |
| 104.89 | 35 | 220 | 73 |
FlavonoidSearch結果
| Score | Symbolized Name | MSMS-Category | MSMS-Aglycone |
|---|---|---|---|
| 0.107 | [Pterocarpan]-A(1OH, 1(C-Prenyl))-B(1OH) | Pterocarpan | 2-Prenyldemethylmedicarpin |
| 0.088 | [Flavanone]-A(1OH)-B(1OH, 1(C-Prenyl)) | Flavanone | Abyssinone II |
| 0.088 | [2'-Hydroxychalcone]-A(2OH)-B(1OH, 1(C-Prenyl)) | 2'-Hydroxychalcone | Licoagrochalcone A |
| 0.088 | [Flavanone]-A(1OH, 1(C-Prenyl))-B(1OH) | Flavanone | Isobavachin |
| 0.088 | [Flavanone]-A(1OH, 1(C-Prenyl))-B(1OH) | Flavanone | Bavachin |
| 0.069 | [Pterocarpan]-A(1OH)-B(1OH, 1(C-Prenyl)) | Pterocarpan | 8-Prenyldemethylmedicarpin |
| 0.069 | [Pterocarpan]-A(1OH)-B(1OH, 1(C-Prenyl)) | Pterocarpan | Phaseollidin |
| 0.063 | [Flavanone]-A(1OH, 1(C-Prenyl))-B(1OH) | Flavanone | Crotaramosmin |
| 0.057 | [2'-Hydroxychalcone]-A(2OH, 1(C-Prenyl))-B(1OH) | 2'-Hydroxychalcone | Isobavachalcone |
| 0.057 | [2'-Hydroxychalcone]-A(2OH, 1(C-Prenyl))-B(1OH) | 2'-Hydroxychalcone | Broussochalcone B |
| 0.030 | [Flavanone]-A(2OH, 1(C-Prenyl))-B(none) | Flavanone | Glabranin |
| 0.030 | [Flavanone]-A(2OH, 1(C-Prenyl))-B(none) | Flavanone | 5,7-Dihydroxy-6-C-prenylflavanone |
| 0.030 | [2'-Hydroxychalcone]-A(3OH, 1(C-Prenyl))-B(none) | 2'-Hydroxychalcone | Desmethylisoxanthohumol |
| 0.000 | [Chalcone]-A(1OH, 1([2,3:@@]-(6,6-Dimethyldihydropyrano)))-B(1OH) | Chalcone | Crotmadine |
| 0.000 | [2'-Hydroxychalcone]-A(1OH, 1([2,3:@@]-(5-(hydroxyisopropanyl)dihydrofurano)))-B(none) | 2'-Hydroxychalcone | Flemistrictin E |
| 0.000 | [2'-Hydroxychalcone]-A(1OH, 1([2,3:@@]-(5-(hydroxyisopropanyl)dihydrofurano)))-B(none) | 2'-Hydroxychalcone | Flemistrictin B |
| 0.000 | [2'-Hydroxychalcone]-A(1OH, 1([2,3:@@]-(6,6-Dimethyl-5-hydroxydihydropyrano)))-B(none) | 2'-Hydroxychalcone | Flemistrictin F |
| 0.000 | [2'-Hydroxychalcone]-A(1OH, 1([2,3:@@]-(6,6-Dimethyl-5-hydroxydihydropyrano)))-B(none) | 2'-Hydroxychalcone | Flemistrictin C |
| 0.000 | [2'-Hydroxychalcone]-A(1OH, 1([2,3:@@]-(6,6-Dimethyldihydropyrano)))-B(1OH) | 2'-Hydroxychalcone | Dorsmanin A |
| 0.000 | [Dihydrochalcone]-A(2OH, 1([2,3:@@]-(6-Methyl-4,7-dihydrooxepino)))-B(none) | Dihydrochalcone | 1-(2,5-dihydro-6,8-dihydroxy-3-methyl-1-benzoxepin-7-yl)-3-phenyl-1-propanone |
| 0.000 | [Flavanone]-A(1OH, 1(3-Hydroxy-3-methyl-1-butenyl))-B(none) | Flavanone | 7-Hydroxy-8-C-(3-hydroxy-3-methyl-trans-buten-1-yl)flavanone |
| 0.000 | [Flavanone]-A(2OMe, 1([2,3:@@]-Furano))-B(none) | Flavanone | 5,6-Dimethoxy-[2'',3'':7,8]furanoflavanone |
| 0.000 | [Isoflavanone]-A(1([2,3:@@]-Furano))-B(2OMe) | Isoflavanone | Neoraunone |
| 0.000 | [Isoflavan]-A(1OH)-B(1OH, 1([2,3:@@]-(5-Isopropenyldihydrofurano))) | Isoflavan | Crotmarine |
| 0.000 | [Isoflavan]-A(1([2,3:@@]-(6,6-Dimethylpyrano)))-B(2OH) | Isoflavan | Glabridin |
| 0.000 | [Isoflavan]-A(1OH)-B(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano))) | Isoflavan | Phaseollinisoflavan |
| 0.000 | [Pterocarpan]-A(1([2,3:@@]-Furano))-B(2OMe) | Pterocarpan | Ambonane |
| 0.000 | [Pterocarpan-6a-ol]-A(1([2,3:@@]-Furano))-B(1([@@]-Methylenedioxy)) | Pterocarpan-6a-ol | Neobanol |