ピーク情報
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＜アルコール飲料類＞（蒸留酒類）ウイスキー
pos
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| Peak #549 MN MID: SE117_S160161_M90 |
| m/z: 323.25816, RT: 102.03, 強度: 2256, ログ強度: 0.06, アダクト: [M+H]+, 共有数（同様のピークを含むサンプル数）: 23 |
| DB検索結果: (97 names) Austroinulin;;Varodiol;Boletinin C;Andalusol;2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol;Pacificanone A;8beta,15-Dihydroxy-ent-labda-13E-en-3-one;Havardic acid B;Boletinin B;Leucophleol... |
| DBごとのヒット数: ALL 82 KG 3 KN 61 HM 5 LM 13 |
| FlavonoidSearch最大スコア MS2: 0.250, MS3: - |
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 |
|---|---|---|---|---|
| C20H34O3 | 322.25079 | 0.260 | Austroinulin | HMDB: HMDB0036802 KNApSAcK: C00022748, C00022749, C00023255 |
| C20H34O3 | 322.25079 | 0.260 | LipidMAPS: LMPR0104150001 |
|
| C20H34O3 | 322.25079 | 0.260 | Varodiol | KNApSAcK: C00022344 |
| C20H34O3 | 322.25079 | 0.260 | Boletinin C | KNApSAcK: C00054684 |
| C20H34O3 | 322.25079 | 0.260 | Andalusol | KNApSAcK: C00022752 |
| C20H34O3 | 322.25079 | 0.260 | 2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol | KEGG: C14970 |
| C20H34O3 | 322.25079 | 0.260 | Pacificanone A | KNApSAcK: C00039915, C00039916 |
| C20H34O3 | 322.25079 | 0.260 | Havardic acid B | KNApSAcK: C00023296 |
| C20H34O3 | 322.25079 | 0.260 | 8beta,15-Dihydroxy-ent-labda-13E-en-3-one | KNApSAcK: C00023358 |
| C20H34O3 | 322.25079 | 0.260 | Boletinin B | KNApSAcK: C00054683 |
| C20H34O3 | 322.25079 | 0.260 | Leucophleol | KNApSAcK: C00038187, C00046079 |
| C20H34O3 | 322.25079 | 0.260 | ent-4beta,18-Epoxy-15-Clerodanoic acid | KNApSAcK: C00023518, C00023519 |
| C20H34O3 | 322.25079 | 0.260 | LipidMAPS: LMPR0104240011 |
|
| C20H34O3 | 322.25079 | 0.260 | Salvic acid | KNApSAcK: C00022424, C00022425 |
| C20H34O3 | 322.25079 | 0.260 | 16-Hydroxycarterochaetol | KNApSAcK: C00022335 |
| C20H34O3 | 322.25079 | 0.260 | 11,15-Dihydroxy-10beta,20-epoxy-9,10-seco-ent-labda-8E,13E-diene | KNApSAcK: C00023355 |
| C20H34O3 | 322.25079 | 0.260 | Pacificin D | KNApSAcK: C00042816 |
| C20H34O3 | 322.25079 | 0.260 | Antibiotic FR 900478 | KNApSAcK: C00017879 |
| C20H34O3 | 322.25079 | 0.260 | 9,10-Seco-8,10(20),13-labdatriene-3,11,15-triol | KNApSAcK: C00023375 |
| C20H34O3 | 322.25079 | 0.260 | 11,16-Dihydroxy-10beta,20-epoxy-9,10-seco-ent-labda-8E,13Z-diene | KNApSAcK: C00023356 |
| C20H34O3 | 322.25079 | 0.260 | 5S-hydroxy-6E,8Z,11Z-eicosatrienoic acid | LipidMAPS: LMFA03050005, LMFA03050028 |
| C20H34O3 | 322.25079 | 0.260 | Siegesbeckiol | KNApSAcK: C00044314 |
| C20H34O3 | 322.25079 | 0.260 | Gypopinifolone | KNApSAcK: C00022614 |
| C20H34O3 | 322.25079 | 0.260 | Boletinin D | KNApSAcK: C00054685 |
| C20H34O3 | 322.25079 | 0.260 | Pacificin B | KNApSAcK: C00042814 |
| C20H34O3 | 322.25079 | 0.260 | Darutigenol | KNApSAcK: C00031722 |
| C20H34O3 | 322.25079 | 0.260 | Imbricatolic acid | KNApSAcK: C00023300 |
| C20H34O3 | 322.25079 | 0.260 | 17,18-Epoxy-11Z,14Z-Eicosadienoic acid | LipidMAPS: LMFA01070029 |
| C20H34O3 | 322.25079 | 0.260 | ent-3alpha,4alpha-Epoxy-15-clerodanoic acid | KNApSAcK: C00023516 |
| C20H34O3 | 322.25079 | 0.260 | Blepharizol B | KNApSAcK: C00022341 |
| C20H34O3 | 322.25079 | 0.260 | Cyclooctatin | KEGG: C21979 KNApSAcK: C00016765 |
| C20H34O3 | 322.25079 | 0.260 | Hydrohalimic acid | KNApSAcK: C00023446 |
| C20H34O3 | 322.25079 | 0.260 | 2,14-Dihydroxy-2,6,10,14-tetramethyl-3,10,15-hexadecatrien-5-one | KNApSAcK: C00022040 |
| C20H34O3 | 322.25079 | 0.260 | Jabugodiol | KNApSAcK: C00022348, C00022349 |
| C20H34O3 | 322.25079 | 0.260 | Gomeric acid | KNApSAcK: C00022297 |
| C20H34O3 | 322.25079 | 0.260 | LipidMAPS: LMPR0104110002 |
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| C20H34O3 | 322.25079 | 0.260 | Jhanidiol | KNApSAcK: C00022342 |
| C20H34O3 | 322.25079 | 0.260 | 18,19-Dihydroxynerylgeraniol | KNApSAcK: C00022107 |
| C20H34O3 | 322.25079 | 0.260 | 18-Hydroxy-cis-clerodan-3-ene-15-oic acid | KNApSAcK: C00044425 |
| C20H34O3 | 322.25079 | 0.260 | 12R-hydroxy-5Z,8Z,12Z-eicosatrienoic acid | HMDB: HMDB0062290 LipidMAPS: LMFA03050012 |
| C20H34O3 | 322.25079 | 0.260 | LipidMAPS: LMPR01040117, LMPR01040118 |
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| C20H34O3 | 322.25079 | 0.260 | 3,4-Dimethyl-5-propyl-2-furanundecanoic acid | HMDB: HMDB0061647 LipidMAPS: LMFA01150012 |
| C20H34O3 | 322.25079 | 0.260 | 15-Hydroxy-8,9-dioxo-seco-ent-labd-13E-ene | KNApSAcK: C00022613 |
| C20H34O3 | 322.25079 | 0.260 | 3beta,15-Dihydroxy-8-labden-7-one | KNApSAcK: C00023330 |
| C20H34O3 | 322.25079 | 0.260 | Suremulol A | KNApSAcK: C00043944 |
| C20H34O3 | 322.25079 | 0.260 | LipidMAPS: LMPR0104240002 |
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| C20H34O3 | 322.25079 | 0.260 | 5R,6R-epoxy-eicos-7-ynoic acid | LipidMAPS: LMFA01070040, LMFA01070043 |
| C20H34O3 | 322.25079 | 0.260 | 12(r)-Hydroxyeicosatrienoic acid | HMDB: HMDB0258142 |
| C20H34O3 | 322.25079 | 0.260 | 5,13-Dihydroxygeranyllinalol | KNApSAcK: C00021087 |
| C20H34O3 | 322.25079 | 0.260 | Tectograndinol | KNApSAcK: C00022743 |
| C20H34O3 | 322.25079 | 0.260 | 8alpha,12R-Epoxy-13E-labden-1beta,11alpha-diol | KNApSAcK: C00022358 |
| C20H34O3 | 322.25079 | 0.260 | Bincatriol | KNApSAcK: C00035542 |
| C20H34O3 | 322.25079 | 0.260 | 20-Hydroxyeicosatrieneoic acid | HMDB: HMDB0245565 |
| C20H34O3 | 322.25079 | 0.260 | Sinulaflexiolide I | KNApSAcK: C00040313 |
| C20H34O3 | 322.25079 | 0.260 | 2alpha-Hydroxy-7-labden-15-oic acid | KNApSAcK: C00023294 |
| C20H34O3 | 322.25079 | 0.260 | (8alpha,13E)-8,15-Dihydroxy-13-labden-19-al | KNApSAcK: C00022241 |
| C20H34O3 | 322.25079 | 0.260 | 8-HETrE | HMDB: HMDB0060052 LipidMAPS: LMFA03050011, LMFA03050029, LMFA03050030 |
| C20H34O3 | 322.25079 | 0.260 | 6beta,18-Dihydroxy-12E-abienol | KNApSAcK: C00022750 |
| C20H34O3 | 322.25079 | 0.260 | 5,13-Dihydroxygeranylgeraniol | KNApSAcK: C00022104 |
| C20H34O3 | 322.25079 | 0.260 | 3,4-Dimethyl-5-pentyl-2-furannonanoic acid | HMDB: HMDB0061645 LipidMAPS: LMFA01150011 |
| C20H34O3 | 322.25079 | 0.260 | ent-7,13Z-Labdadiene-15,16,17-triol | KNApSAcK: C00022739 |
| C20H34O3 | 322.25079 | 0.260 | Villenatriol | KNApSAcK: C00022745 |
| C20H34O3 | 322.25079 | 0.260 | 2,3-Dihydroxymanoyl oxide | KNApSAcK: C00022299 |
| C20H34O3 | 322.25079 | 0.260 | 15-oxo-11Z,13E-eicosadienoic acid | LipidMAPS: LMFA01060073 |
| C20H34O3 | 322.25079 | 0.260 | 15,16,17-Trihydroxy-ent-cleroda-3,13Z-diene | KNApSAcK: C00022789 |
| C20H34O3 | 322.25079 | 0.260 | Stellettic acid A | KNApSAcK: C00045078 LipidMAPS: LMFA02000376 |
| C20H34O3 | 322.25079 | 0.260 | 9,10-Seco-8,10(20),13-labdatriene-11,15,16-triol | KNApSAcK: C00023352, C00023377 |
| C20H34O3 | 322.25079 | 0.260 | Pacificin L | KNApSAcK: C00030916 |
| C20H34O3 | 322.25079 | 0.260 | 3-Deoxyaphidicolin | KNApSAcK: C00023945 |
| C20H34O3 | 322.25079 | 0.260 | 2alpha,3alpha,15-Trihydroxy-ent-labda-7,13E-diene | KNApSAcK: C00022796 |
| C20H34O3 | 322.25079 | 0.260 | 12(S)-HETrE | HMDB: HMDB0062747 |
| C20H34O3 | 322.25079 | 0.260 | Boletinin A | KNApSAcK: C00054682 |
| C20H34O3 | 322.25079 | 0.260 | 17,20-Dihydroxygeranylnerol | KNApSAcK: C00022106 |
| C20H34O3 | 322.25079 | 0.260 | 8alpha,12S-Epoxy-13E-labden-1beta,6beta-diol | KNApSAcK: C00022357 |
| C20H34O3 | 322.25079 | 0.260 | Villenolone | KNApSAcK: C00022252 |
| C20H34O3 | 322.25079 | 0.260 | [2S-[2alpha,3alpha,4abeta,5beta(S*),8aalpha]]-1,2,3,4,4a,5,8,8a-Octahydro-5-(3-hydroxy-3-methyl-4-pentenyl)-1,1,4a,6-tetramethyl-2,3-naphthalenediol | KNApSAcK: C00023211 |
| C20H34O3 | 322.25079 | 0.260 | 15(S)-Hydroxyeicosatrienoic acid | HMDB: HMDB0005045 LipidMAPS: LMFA03050007, LMFA03050026 |
| C20H34O3 | 322.25079 | 0.260 | 17alpha-Methyl-5alpha-androstane-3beta,11beta,17beta-triol | KEGG: C15285 |
| C20H34O3 | 322.25079 | 0.260 | 15-hydroxy-cis-clerodan 3-ene-18-oic acid | KNApSAcK: C00044423 |
| C20H34O3 | 322.25079 | 0.260 | 5-Heptyl-3,4-dimethyl-2-furanheptanoic acid | HMDB: HMDB0112091 |
| C20H34O3 | 322.25079 | 0.260 | 5-Hexyl-3-methyl-2-furannonanoic acid | HMDB: HMDB0112104 |
| C20H34O3 | 322.25079 | 0.260 | (3R,4R,7R,8R,12R)-ent-3,4:7,8-Diepoxyverticillan-12-ol | KNApSAcK: C00029324 |
| C20H34O3 | 322.25079 | 0.260 | 12,19-Dihydroxygeranylgeraniol | KNApSAcK: C00022105 |
MSnスペクトル情報
| Level: 2, プリカーサーm/z: 323.25809 |
| Splash: splash10-004i-0192000000-67020b2bfd2b1c259c20 |
| m/z | Int. | NL | Rel.Int. |
|---|---|---|---|
| 277.26 | 4915 | 46 | 1000 |
| 305.25 | 1159 | 18 | 235 |
| 199.12 | 392 | 124 | 79 |
| 179.05 | 295 | 144 | 59 |
| 259.23 | 271 | 64 | 55 |
FlavonoidSearch結果
| Score | Symbolized Name | MSMS-Category | MSMS-Aglycone |
|---|---|---|---|
| 0.250 | [Dihydroflavonol]-A(1([2,3:@@]-(6,6-Dimethylpyrano)))-B(none) | Dihydroflavonol | 3-Hydroxyisolonchocarpin |
| 0.167 | [Chalcone]-A(1([2,3:@@]-(6,6-Dimethylpyrano)))-B(2OH) | Chalcone | Munsericin |
| 0.125 | [Flavanone]-A(1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH) | Flavanone | 4'-Hydroxyisolonchocarpin |
| 0.125 | [Flavanone]-A(1OH)-B(1([2,3:@@]-(6,6-Dimethylpyrano))) | Flavanone | Abyssinone I |
| 0.125 | [2'-Hydroxychalcone]-A(2OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(none) | 2'-Hydroxychalcone | Flemichapparin A |
| 0.125 | [2'-Hydroxychalcone]-A(2OH)-B(1([2,3:@@]-(6,6-Dimethylpyrano))) | 2'-Hydroxychalcone | Kanzonol B |
| 0.125 | [2'-Hydroxychalcone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH) | 2'-Hydroxychalcone | Isobavachromene |
| 0.125 | [2'-Hydroxychalcone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH) | 2'-Hydroxychalcone | Bavachromene |
| 0.111 | [Flavan 3-ol]-A(4OH)-B(2OH) | Flavan 3-ol | Elephantorrhizol |
| 0.105 | [Flavone]-A(1OH, 1(C-Prenyl))-B(1OH) | Flavone | 7,4'-Dihydroxy-8-prenylflavone |
| 0.105 | [Flavone]-A(1OH)-B(1OH, 1(C-Prenyl)) | Flavone | Kanzonol D |
| 0.105 | [Flavone]-A(1OH)-B(1OH, 1(C-Prenyl)) | Flavone | Licoflavone A |
| 0.105 | [Flavone]-A(2OH, 1(C-Prenyl))-B(none) | Flavone | 5,7-Dihydroxy-8-prenylflavone |
| 0.100 | [Isoflavone]-A(1OH)-B(1OH, 1(C-Prenyl)) | Isoflavone | Neobavaisoflavone |
| 0.071 | [Flavanone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(none) | Flavanone | Obovatin |
| 0.056 | [2'-Hydroxychalcone]-A(1OH, 1OMe, 1(C-Prenyl))-B(none) | 2'-Hydroxychalcone | Derricin |
| 0.053 | [Flavanone]-A(1OMe, 1(C-Prenyl))-B(none) | Flavanone | Isoderricin A |
| 0.000 | [Pterocarpan]-A(1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH) | Pterocarpan | Neorautenol |
| 0.000 | [Pterocarpan]-A(1OH)-B(1([2,3:@@]-(6,6-Dimethylpyrano))) | Pterocarpan | Phaseollin |
| 0.000 | [Pterocarpan]-A(1OH)-B(1([2,3:@@]-(6,6-Dimethylpyrano))) | Pterocarpan | Isoneorautenol |
| 0.000 | [Chalcone]-A(1OMe, 1([2,3:@@]-Furano))-B(1([@@]-Methylenedioxy)) | Chalcone | Ovalitenin C |
| 0.000 | [Flavone]-A(1([2,3:@@]-Furano))-B(2OMe) | Flavone | Millettocalyxin C |
| 0.000 | [Flavonol (3-OMe)]-A(1([2,3:@@]-Furano))-B(1OMe) | Flavonol | 3,4'-Dimethoxyfurano[2,3:7,8]flavone |
| 0.000 | [Flavan 3,4-diol]-A(2OH)-B(3OH) | Flavan 3,4-diol | Gallocatechin-4-ol |
| 0.000 | [isoflavene]-A(1OH)-B(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano))) | isoflavene | Glabrene |