ピーク情報
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こむぎ ［パン類］ 食パン
pos
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| Peak #6910 MN MID: SE112_S010261_M90 |
| m/z: 353.22990, RT: 61.94, 強度: 79601, ログ強度: 1.51, アダクト: [M+Na]+, 共有数（同様のピークを含むサンプル数）: 14 |
| DB検索結果: (12 names) 2R-undecanoyloxy-3R-hydroxy-4-methylpentanoic acid methyl ester;5,8,12-Trihydroxy-9-octadecenoic acid;3R-undecanoyloxy-2R-hydroxy-4-methylpentanoic acid methyl ester;9,10,18-trihydroxy-12-octadecenoic... |
| DBごとのヒット数: ALL 12 KG 3 KN 1 LM 8 |
| FlavonoidSearch最大スコア MS2: 0.077, MS3: 0.167 |
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 |
|---|---|---|---|---|
| C18H34O5 | 330.24062 | 0.176 | 3R-undecanoyloxy-2R-hydroxy-4-methylpentanoic acid methyl ester | LipidMAPS: LMFA07090107 |
| C18H34O5 | 330.24062 | 0.176 | 11,12,13-trihydroxy-9-octadecenoic acid | LipidMAPS: LMFA02000165 |
| C18H34O5 | 330.24062 | 0.176 | 9,10,13-TriHOME | HMDB: HMDB0004710 KEGG: C14835 LipidMAPS: LMFA02000168, LMFA02000330, LMFA02000331, LMFA02000332, LMFA02000333, LMFA02000334, LMFA02000335, LMFA02000336, LMFA02000337 |
| C18H34O5 | 330.24062 | 0.176 | 9,10-Dihydroxy-12,13-epoxyoctadecanoate | KEGG: C14837 |
| C18H34O5 | 330.24062 | 0.176 | LipidMAPS: LMFA01050555 |
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| C18H34O5 | 330.24062 | 0.176 | (2S,3S,5R)-tetrahydro-3-hydroxy-5-[(1R)-1-hydroxyhexyl]-2-furanoctanoic acid | LipidMAPS: LMFA01150073 |
| C18H34O5 | 330.24062 | 0.176 | 2R-undecanoyloxy-3R-hydroxy-4-methylpentanoic acid methyl ester | LipidMAPS: LMFA07090110 |
| C18H34O5 | 330.24062 | 0.176 | 5,8,12-Trihydroxy-9-octadecenoic acid | HMDB: HMDB0030936 LipidMAPS: LMFA01050543, LMFA02000221 |
| C18H34O5 | 330.24062 | 0.176 | 9,10,18-trihydroxy-12-octadecenoic acid | LipidMAPS: LMFA02000222, LMFA02000223, LMFA02000317 |
| C18H34O5 | 330.24062 | 0.176 | 9,12,13-TriHOME | HMDB: HMDB0004708, HMDB0038555 KEGG: C14833 KNApSAcK: C00035037, C00041298 LipidMAPS: LMFA02000014, LMFA02000169, LMFA02000294, LMFA02000338, LMFA02000339, LMFA02000340, LMFA02000341, LMFA02000342, LMFA02000343 |
| C18H34O5 | 330.24062 | 0.176 | Tianshic acid | KNApSAcK: C00032358 |
| C18H34O5 | 330.24062 | 0.176 | 8R,9R,10S-trihydroxy-6Z-octadecenoic acid | LipidMAPS: LMFA02000363 |
| C18H34O5 | 330.24062 | 0.176 | 9S,10S,11R-trihydroxy-12Z-octadecenoic acid | LipidMAPS: LMFA02000011 |
MSnスペクトル情報
| Level: 2, プリカーサーm/z: 353.22992 |
| Splash: splash10-000i-0029000000-2b5c71098d66cc209462 |
| m/z | Int. | NL | Rel.Int. |
|---|---|---|---|
| 335.32 | 2203 | 18 | 1000 |
| 235.17 | 470 | 118 | 213 |
| 253.22 | 149 | 100 | 67 |
| 317.29 | 118 | 36 | 53 |
FlavonoidSearch結果
| Score | Symbolized Name | MSMS-Category | MSMS-Aglycone |
|---|---|---|---|
| 0.077 | [2'-Hydroxychalcone]-A(1OH, 1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH) | 2'-Hydroxychalcone | Xanthohumol C |
| 0.077 | [2'-Hydroxychalcone]-A(1OH, 1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH) | 2'-Hydroxychalcone | Citrunobin |
| 0.077 | [2'-Hydroxychalcone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH, 1OMe) | 2'-Hydroxychalcone | Pongachalcone II |
| 0.071 | [Flavanone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OMe) | Flavanone | 5-Hydroxy-4'-methoxy-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone |
| 0.067 | [Flavone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(2OH) | Flavone | Cycloartocarpesin |
| 0.067 | [Flavone]-A(2OH)-B(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano))) | Flavone | Yinyanghuo E |
| 0.063 | [Isoflavone]-A(2OH)-B(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano))) | Isoflavone | Semilicoisoflavone B |
| 0.063 | [Isoflavone]-A(2OH)-B(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano))) | Isoflavone | Licoisoflavone B |
| 0.063 | [Isoflavone]-A(2OH)-B(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano))) | Isoflavone | Sophoraisoflavone A |
| 0.063 | [Isoflavone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(2OH) | Isoflavone | 5,3',4'-Trihydroxy-6'',6''-dimethylpyrano[2'',3'':7,6]isoflavone |
| 0.063 | [Isoflavone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(2OH) | Isoflavone | Parvisoflavone A |
| 0.063 | [Isoflavone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(2OH) | Isoflavone | Parvisoflavone B |
| 0.059 | [2'-Hydroxychalcone]-A(1OH, 2OMe, 1(C-Prenyl))-B(none) | 2'-Hydroxychalcone | Ovalichalcone |
| 0.059 | [2'-Hydroxychalcone]-A(1OH, 1OMe, 1(C-Prenyl))-B(1OMe) | 2'-Hydroxychalcone | 4'-O-Methylbavachalcone |
| 0.056 | [Flavanone]-A(2OMe, 1(C-Prenyl))-B(none) | Flavanone | Candidone |
| 0.045 | [Flavonol]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH) | Flavonol | 3,5,4'-Trihydroxy-6'',6''-dimethylpyrano[2,3:7,6]flavone |
| 0.045 | [Flavonol]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH) | Flavonol | Citrusinol |
| 0.040 | [Isoflavone]-A(1OH, 1OMe, 1(C-Prenyl))-B(1OH) | Isoflavone | Gancaonin G |
| 0.040 | [Isoflavone]-A(1OH, 1OMe, 1(C-Prenyl))-B(1OH) | Isoflavone | 5-O-Methyllupiwighteone |
| 0.040 | [Isoflavone]-A(2OH, 1(C-Prenyl))-B(1OMe) | Isoflavone | Gancaonin A |
| 0.040 | [Isoflavone]-A(2OH, 1(C-Prenyl))-B(1OMe) | Isoflavone | Gancanin M |
| 0.000 | [Flavone]-A(1OH, 1OMe, 1(C-Prenyl))-B(1OH) | Flavone | Artonin U |
| 0.000 | [Pterocarpan]-A(1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH) | Pterocarpan | Edulenanol |
| 0.000 | [2'-Hydroxychalcone]-A(1OH, 1([2,3:@@]-(5,5-Dimethyl-4-hydroxy-4,5,3a,6a-tetrahydro-furo[2,3-b]furano)))-B(none) | 2'-Hydroxychalcone | Tephrosone |
| 0.000 | [2'-Hydroxychalcone]-A(1OH, 1OMe, 1([2,3:@@]-(4,5-Epoxy-6,6-dimethyl-4,5-dihydropyrano)))-B(none) | 2'-Hydroxychalcone | Epoxyobovatachalcone |
| 0.000 | [beta-Hydroxy(or Oxodihydro)chalcone]-A(1OH, 1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(none) | beta-Hydroxy(or Oxodihydro)chalcone | Demethylpraecanson B |
| 0.000 | [beta-Hydroxy(or Oxodihydro)chalcone]-A(2OMe, 1(C-Prenyl))-B(none) | beta-Hydroxy(or Oxodihydro)chalcone | Pongagallone A |
| 0.000 | [Flavanone]-A(1OH, 1(C-Prenyl))-B(1([@@]-Methylenedioxy)) | Flavanone | Ovaliflavanone C |
| 0.000 | [CCS-type derivative / [2',3]-Prenyloxidoflavone]-A(2OH)-B(1OH) | CCS-type derivative / [2',3]-Prenyloxidoflavone | Cyclocommunol |
| 0.000 | [Flavonol (3-OMe)]-A(2OMe, 1([2,3:@@]-Furano))-B(none) | Flavonol | 3,5,6-Trimethoxyfurano[2,3:7,8]flavone |
| 0.000 | [Flavan 4-ol (4-OMe)]-A(1OMe, 1([2,3:@@]-(5-Isopropenyldihydrofurano)))-B(none) | Flavan 4-ol | Methylhildgardtol A |
| 0.000 | [Flavan 4-ol (4-OMe)]-A(1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(none) | Flavan 4-ol | Methylhildgardtol B |
| 0.000 | [Flavan 4-ol (4-OMe)]-A(1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(none) | Flavan 4-ol | Xuulanin |
| 0.000 | [Isoflavone]-A(2OH)-B(1OH, 1([2,3:@@]-(5-Isopropenyldihydrofurano))) | Isoflavone | Crotarin |
| 0.000 | [Isoflavone]-A(1OH, 1([2,3:@@]-(5-Isopropenyldihydrofurano)))-B(2OH) | Isoflavone | Lupinisoflavone A |
| 0.000 | [Isoflavan]-A(1([@@]-Methylenedioxy))-B(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano))) | Isoflavan | Leiocin |
| 0.000 | [isoflavene]-A(1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(2OH) | isoflavene | Neorauflavene |
| 0.000 | [Pterocarpan]-A(1OH, 1(C-Prenyl))-B(1([@@]-Methylenedioxy)) | Pterocarpan | Edunol |
| 0.000 | [Pterocarpan]-A(1([2,3:@@]-(6,6-Dimethyldihydropyrano)))-B(1([@@]-Methylenedioxy)) | Pterocarpan | Neorautane |
| 0.000 | [Coumestan]-A(1OH, 1(3-Methyl-2,3-epoxybutyl))-B(1OH) | Coumestan | Psoralidin oxide |
| 0.000 | [Coumestan]-A(1OH)-B(1([2,3:@@]-(5-(Hydroxyisopropanyl)dihydrofurano))) | Coumestan | Bavacoumestan B |
| 0.000 | [Coumestan]-A(1OH)-B(1([2,3:@@]-(6,6-Dimethyl-5-hydroxydihydropyrano))) | Coumestan | Bavacoumestan A |
| 0.000 | [Rotenone]-A(1([2,3:@@]-Furano))-B(2OMe) | Rotenone | Elliptone |
| 0.000 | [Rotenone]-A(1([2,3:@@]-Furano))-B(2OMe) | Rotenone | Erosone |
| 0.000 | [12a-Hydroxyrotenone]-A(1([2,3:@@]-Furano))-B(1([@@]-Methylenedioxy)) | 12a-Hydroxyrotenone | 12a-Hydroxydolineone |
| 0.000 | [Coumaranochromon]-A(2OH)-B(1OH, 1(C-Prenyl)) | Coumaranochromon | Lupinalbin D |
| 0.000 | [Coumaranochromon]-A(2OH, 1(C-Prenyl))-B(1OH) | Coumaranochromon | Lupinalbin B |
| Level: 3, プリカーサーm/z: 335.33298 |
| Splash: splash10-00kr-0195001000-4edb980ae4a8ff250a62 |
| m/z | Int. | NL | Rel.Int. |
|---|---|---|---|
| 235.24 | 97 | 100 | 1000 |
| 317.37 | 66 | 18 | 681 |
| 241.43 | 21 | 94 | 217 |
| 251.14 | 21 | 84 | 213 |
| 169.02 | 20 | 166 | 205 |
| 677.95 | 19 | -343 | 193 |
| 355.90 | 16 | -21 | 163 |
FlavonoidSearch結果
| Score | Symbolized Name | MSMS-Category | MSMS-Aglycone |
|---|---|---|---|
| 0.167 | [Dihydroflavonol]-A(2OH, 1OMe)-B(2OH) | Dihydroflavonol | Diosalol |
| 0.167 | [Dihydroflavonol]-A(2OH)-B(2OH, 1OMe) | Dihydroflavonol | 3,5,7,4',5'-Pentahydroxy-3'-methoxyflavanone |
| 0.167 | [Dihydroflavonol]-A(2OH)-B(2OH, 1OMe) | Dihydroflavonol | Pallasiin |
| 0.136 | [Isoflavone]-A(1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OMe) | Isoflavone | Calopogoniumisoflavone A |
| 0.136 | [Flavonol]-A(3OH)-B(3OH) | Flavonol | 3,5,6,7,2',3',4'-Heptahydroxyflavone |
| 0.136 | [Flavonol]-A(3OH)-B(3OH) | Flavonol | Hibiscetin |
| 0.136 | [Flavonol]-A(4OH)-B(2OH) | Flavonol | 8-Hydroxyquercetagetin |
| 0.000 | [Coumestan]-A(1OH)-B(1([2,3:@@]-(6,6-Dimethylpyrano))) | Coumestan | Sophoracoumestan A |
| 0.000 | [Flavone]-A(1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(none) | Flavone | Isopongaflavone |
| 0.000 | [Flavone]-A(1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(none) | Flavone | 5-Methoxy-2,2-dimethyl-8-phenyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one |
| 0.000 | [Auronol]-A(2OH)-B(2OH, 1OMe) | Auronol | Amaronol B |
| 0.000 | [Dihydroflavonol]-A(2OH)-B(2OH, 1Hydroxymethyl) | Dihydroflavonol | 6'-Hydroxymethyltaxifolin |
| 0.000 | [Dihydroflavonol]-A(2OH, 1Methyl)-B(3OH) | Dihydroflavonol | Cedrin |
| 0.000 | [Flavonol (3-OMe)]-A(1([2,3:@@]-(6,6-Dimethylpyrano)))-B(none) | Flavonol | Karanjachromene |
| 0.000 | [Flavan 3,4-diol (3-OMe)]-A(1OH, 1OMe)-B(2OH) | Flavan 3,4-diol | Mesquitol-4beta-ol 3,8-dimethyl ether |
| 0.000 | [Pterocarpene]-A(1OMe)-B(1([2,3:@@]-(6,6-Dimethylpyrano))) | Pterocarpene | 3-O-Methylanhydrotuberosin |
| 0.000 | [Dehydrorotenone]-A(1([2,3:@@]-Furano))-B(1([@@]-Methylenedioxy)) | Dehydrorotenone | Dehydrodolineone |