ピーク情報
|
細ネギ （若香）地上部
pos
|
| Peak #8299 MN MID: SE201_S11_M90 |
| m/z: 397.30996, RT: 74.72, 強度: 26694, ログ強度: 1.04, アダクト: [M-H2O+H]+, 共有数（同様のピークを含むサンプル数）: 2 |
| DB検索結果: (48 names) 1,25-Dihydroxy-16-ene-vitamin D3;(5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19),16-cholestatetraene-1,3,25-triol;(5Z,7E)-(1S,3R)-25,26-epoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol;14alpha-Hydroxy-5beta-ch... |
| DBごとのヒット数: ALL 42 KG 5 KN 10 HM 3 LM 24 |
| FlavonoidSearch最大スコア MS2: 0.077, 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 |
|---|---|---|---|---|
| C27H42O3 | 414.31340 | -0.346 | 1,25-Dihydroxy-16-ene-vitamin D3 | HMDB: HMDB0244152 |
| C27H42O3 | 414.31340 | -0.346 | (5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19),16-cholestatetraene-1,3,25-triol | LipidMAPS: LMST03020171, LMST03020639 |
| C27H42O3 | 414.31340 | -0.346 | (5Z,7E)-(1S,3R)-25,26-epoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol | LipidMAPS: LMST03020161 |
| C27H42O3 | 414.31340 | -0.346 | 14alpha-Hydroxy-5beta-cholest-7-ene-3,6-dione | KEGG: C16509 |
| C27H42O3 | 414.31340 | -0.346 | Delta4-Dafachronic acid | HMDB: [-1]HMDB0304151 KEGG: C21076, C20839 LipidMAPS: LMST04030217, LMST04030221 |
| C27H42O3 | 414.31340 | -0.346 | Calicoferol I | KNApSAcK: C00050020 LipidMAPS: LMST03020180 |
| C27H42O3 | 414.31340 | -0.346 | (5Z,7E)-(1S,3R,17S,20S)-17,20-methano-21-nor-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol | LipidMAPS: LMST03020176, LMST03020177 |
| C27H42O3 | 414.31340 | -0.346 | (5Z,7E)-(1S,3R,23S)-9,10-seco-5,7,10(19),25-cholestatetraene-1,3,23-triol | LipidMAPS: LMST03020167 |
| C27H42O3 | 414.31340 | -0.346 | Kuguacin C | HMDB: HMDB0302098 KNApSAcK: C00034002 |
| C27H42O3 | 414.31340 | -0.346 | (6Z)-(3S)-3,25-dihydroxy-9,10-seco-5(10),6,8-cholestatrien-1-one | LipidMAPS: LMST03020165 |
| C27H42O3 | 414.31340 | -0.346 | Delta7-Dafachronic acid | KEGG: C21077 LipidMAPS: LMST04030218, LMST04030222 |
| C27H42O3 | 414.31340 | -0.346 | (5Z,7E)-(1S,3R)-24,25-epoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol | LipidMAPS: LMST03020160 |
| C27H42O3 | 414.31340 | -0.346 | 20S-Hydroxycholest-4-en-3,16-dione | LipidMAPS: LMST01010310 |
| C27H42O3 | 414.31340 | -0.346 | (5Z,7E,23E)-(1S,3R)-9,10-seco-5,7,10(19),23-cholestatetraene-1,3,25-triol | LipidMAPS: LMST03020173 |
| C27H42O3 | 414.31340 | -0.346 | (5Z,7E,22E)-(1S,3R,24R)-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,24-triol | LipidMAPS: LMST03020168, LMST03020169 |
| C27H42O3 | 414.31340 | -0.346 | Griffinisterone C | KNApSAcK: C00048722 |
| C27H42O3 | 414.31340 | -0.346 | (5Z,7E)-(3S)-3,25-dihydroxy-9,10-seco-5,7,10(19)-cholestatrien-23-one | LipidMAPS: LMST03020163 |
| C27H42O3 | 414.31340 | -0.346 | (1S,3R)-9,10-seco-5(10),8-cholestadien-6-yne-1,3,25-triol | LipidMAPS: LMST03020174, LMST03020175 |
| C27H42O3 | 414.31340 | -0.346 | ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol | HMDB: HMDB0242225 |
| C27H42O3 | 414.31340 | -0.346 | (5Z,7E,22E)-(3S,24R)-9,10-seco-5,7,10(19),22-cholestatetraene-3,24,25-triol | LipidMAPS: LMST03020178, LMST03020179 |
| C27H42O3 | 414.31340 | -0.346 | Cabralealactone | KNApSAcK: C00038675 |
| C27H42O3 | 414.31340 | -0.346 | (5Z,7E)-(1S,3R)-18-(3-hydroxy-3-methyl-butyl)-20-methyl-9,10-seco-5,7,10(19),20-pregnatetraen-1,3-diol | LipidMAPS: LMST03020625 |
| C27H42O3 | 414.31340 | -0.346 | Smilagenone | HMDB: HMDB0036941 LipidMAPS: LMST01080116 |
| C27H42O3 | 414.31340 | -0.346 | (5Z,7E)-(1S,3R)-24,25-epoxy-23,23-dimethyl-26,27-dinor-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol | LipidMAPS: LMST03020162 |
| C27H42O3 | 414.31340 | -0.346 | (6E)-(8S)-8,25-dihydroxy-9,10-seco-4,6,10(19)-cholestatrien-3-one | LipidMAPS: LMST03020166 |
| C27H42O3 | 414.31340 | -0.346 | 3-Methoxy-16-octylestra-1,3,5(10)-triene-16beta,17beta-diol | KEGG: C14994 |
| C27H42O3 | 414.31340 | -0.346 | (5Z,7E)-(1S,3R)-1,3-dihydroxy-9,10-seco-5,7,10(19)-cholestatrien-22-one | LipidMAPS: LMST03020159 |
| C27H42O3 | 414.31340 | -0.346 | 3beta,6alpha-dihydroxy-5alpha-cholesta-9(11),24-dien-23-one | LipidMAPS: LMST01010346 |
| C27H42O3 | 414.31340 | -0.346 | 25-Hydroxy-24-oxocholecalciferol | HMDB: HMDB0245686 LipidMAPS: LMST03020164 |
| C27H42O3 | 414.31340 | -0.346 | Toonaciliatin L | KNApSAcK: C00047602 |
| C27H42O3 | 414.31340 | -0.346 | 20R,22R-dihydroxy-5alpha-campesta-1,4-dien-3-one | LipidMAPS: LMST01010504 |
| C27H42O3 | 414.31340 | -0.346 | 5alpha,9alpha-epidioxy-cholesta-6,8(14)-dien-3beta-ol | LipidMAPS: LMST01010257 |
| C27H42O3 | 414.31340 | -0.346 | (5Z,7E,22E)-(1S,3R)-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,25-triol | LipidMAPS: LMST03020172 |
| C27H42O3 | 414.31340 | -0.346 | Diosgenin | HMDB: HMDB0242671 KEGG: C08898, C08918 KNApSAcK: C00003576, C00003597 LipidMAPS: LMST01080037, LMST01080043, LMST01080045 |
| C27H42O3 | 414.31340 | -0.346 | 5alpha,8alpha-epidioxy-24-methyl-27-nor-cholest-6,22Z-dien-3beta-ol | LipidMAPS: LMST01031110 |
| C27H42O3 | 414.31340 | -0.346 | Griffinisterone F | KNApSAcK: C00048725 |
| C27H42O3 | 414.31340 | -0.346 | 3,8beta-dihydroxy-9,10-seco-1,3,5(10)-cholestatrien-9-one | LipidMAPS: LMST03020693 |
| C27H42O3 | 414.31340 | -0.346 | (5Z,7E)-(1S,3R)-9,10-seco-5,7,9(11),10(19)-cholestatetraene-1,3,25-triol | LipidMAPS: LMST03020170 |
| C27H42O3 | 414.31340 | -0.346 | Phyllofolactone B | KNApSAcK: C00043818, C00043819, C00043820 |
| C27H42O3 | 414.31340 | -0.346 | 9,19-Cyclocholesta-7,20-diene-3,14,26-triol | HMDB: HMDB0041583 KNApSAcK: C00054681 |
| C27H42O3 | 414.31340 | -0.346 | Griffinisterone E | KNApSAcK: C00048724 |
| C27H42O3 | 414.31340 | -0.346 | 3beta,5alpha-dihydroxycholesta-7,9(11)-dien-6-one | LipidMAPS: LMST01010259 |
| C27H42O3 | 414.31340 | -0.346 | 9,10-seco-1,3,5(10),22E-cholestatetraen-3,8beta,9alpha-triol | LipidMAPS: LMST03020691 |
| C27H42O3 | 414.31340 | -0.346 | 20S-Hydroxy-5-alpha-cholest-1-en-3,16-dione | LipidMAPS: LMST01010309 |
| C27H42O3 | 414.31340 | -0.346 | Diospyrolide | KNApSAcK: C00032910 |
MSnスペクトル情報
| Level: 2, プリカーサーm/z: 397.30978 |
| Splash: splash10-0udi-0092000000-88848b091ef0046e2bb1 |
| m/z | Int. | NL | Rel.Int. |
|---|---|---|---|
| 253.14 | 17349 | 144 | 1000 |
| 379.31 | 5798 | 18 | 334 |
| 215.21 | 2594 | 182 | 149 |
| 283.31 | 2530 | 114 | 145 |
FlavonoidSearch結果
| Score | Symbolized Name | MSMS-Category | MSMS-Aglycone |
|---|---|---|---|
| 0.077 | [2'-Hydroxychalcone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(3OMe) | 2'-Hydroxychalcone | Glabrachalcone |
| 0.077 | [2'-Hydroxychalcone]-A(1OH, 1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(2OMe) | 2'-Hydroxychalcone | Ponganone VI |
| 0.077 | [2'-Hydroxychalcone]-A(1OH, 1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(2OMe) | 2'-Hydroxychalcone | Glychalcone B |
| 0.077 | [2'-Hydroxychalcone]-A(1OH, 1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(2OMe) | 2'-Hydroxychalcone | 6'',6''-Dimethylpyrano[2'',3'':6',5']-2'-hydroxy-3,4,4'-trimethoxychalcone |
| 0.071 | [Flavanone]-A(1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(2OMe) | Flavanone | Ponganone IV |
| 0.071 | [Flavanone]-A(1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(2OMe) | Flavanone | Glyflavanone B |
| 0.043 | [Isoflavone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH, 2OMe) | Isoflavone | Elongatin |
| 0.042 | [Isoflavone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH, 2OMe) | Isoflavone | Pumilaisoflavone D |
| 0.000 | [Flavone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH, 2OMe) | Flavone | 5-Hydroxy-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one |
| 0.000 | [2'-Hydroxychalcone]-A(1OH, 2OMe, 1(C-Prenyl))-B(1([@@]-Methylenedioxy)) | 2'-Hydroxychalcone | Ovalichalcone A |
| 0.000 | [beta-Hydroxy(or Oxodihydro)chalcone]-A(2OMe, 1(C-Prenyl))-B(1([@@]-Methylenedioxy)) | beta-Hydroxy(or Oxodihydro)chalcone | Pongagallone B |
| 0.000 | [Flavone]-A(1OH, 1OMe, 1(C-Prenyl))-B(2OH, 2Methyl) | Flavone | Muxiangrin III |
| 0.000 | [CCS-type derivative / [2',3]-Isopropenylethanoflavone]-A(1OH, 1OMe)-B(2OH, 1OMe) | CCS-type derivative / [2',3]-Isopropenylethanoflavone | Artoindonesianin S |
| 0.000 | [CCS-type derivative / [2,2a,5:3',2',3]-7,7-Dimethyltetrahydroisobenzofuranoflavone]-A(1OH, 1OMe)-B(1OH, 1OMe) | CCS-type derivative / [2,2a,5:3',2',3]-7,7-Dimethyltetrahydroisobenzofuranoflavone | Artonin L |
| 0.000 | [Flavonol (3-OMe)]-A(1OH, 1([2,3:@@]-(5-Isopropenyldihydrofurano)))-B(1OH, 1OMe) | Flavonol | Velloquercetin 3,3'-dimethyl ether |
| 0.000 | [Flavonol (3-OMe)]-A(1OH, 1Methyl, 1([2,3:@@]-(5-Isopropenyldihydrofurano)))-B(2OH) | Flavonol | 8-C-Methylvelloquercetin 3-methyl ether |
| 0.000 | [Flavonol (3-OMe)]-A(2OMe, 1([2,3:@@]-Furano))-B(1([@@]-Methylenedioxy)) | Flavonol | 3,5,6-Trimethoxy-3',4'-methylene-dioxyfurano[2,3:7,8]flavone |
| 0.000 | [Isoflavone]-A(1OH, 1([2,3:@@]-(5-Isopropenyldihydrofurano)))-B(1OH, 2OMe) | Isoflavone | 5,4'-Dihydroxy-3',5'-dimethoxy-(5''-Isopropenyldihydrofurano)[2'',3'':7,6]isoflavone |
| 0.000 | [Pterocarpan]-A(2OMe, 1(C-Prenyl))-B(1([@@]-Methylenedioxy)) | Pterocarpan | Neoraucarpan |
| 0.000 | [Rotenone]-A(1([2,3:@@]-(5-(1-Hydroxymethylvinyl)dihydrofurano)))-B(1OH, 1OMe) | Rotenone | 3-O-Demethylamorphigenin |
| 0.000 | [Rotenone]-A(1OH, 1(C-Prenyl))-B(2OMe) | Rotenone | Rotenonic acid |
| 0.000 | [4-Benzoylchroman]-A(2OMe)-B(1OH, 1([2,3:@@]-(5-Isopropenyldihydrofurano))) | 4-Benzoylchroman | Rotenol |
| Level: 3, プリカーサーm/z: 253.14090 |
| Splash: splash10-052b-0910000000-37e963752b5b9b893a51 |
| m/z | Int. | NL | Rel.Int. |
|---|---|---|---|
| 156.99 | 1469 | 96 | 1000 |
| 197.13 | 1201 | 56 | 817 |
| 171.03 | 1188 | 82 | 808 |
| 147.07 | 1030 | 106 | 701 |
| 211.17 | 757 | 42 | 515 |
| 159.07 | 713 | 94 | 485 |
| 143.05 | 620 | 110 | 422 |
| 145.04 | 617 | 108 | 419 |
| 183.13 | 585 | 70 | 398 |
| 109.02 | 558 | 144 | 380 |
| 121.04 | 367 | 132 | 250 |
| 185.18 | 319 | 68 | 217 |
| 225.16 | 303 | 28 | 206 |
| 132.92 | 242 | 120 | 165 |
| 131.03 | 232 | 122 | 157 |
| 238.26 | 188 | 15 | 127 |
| 173.01 | 171 | 80 | 116 |
| 135.01 | 154 | 118 | 105 |
| 92.90 | 139 | 160 | 94 |
| 224.07 | 135 | 29 | 91 |
FlavonoidSearch結果
| Score | Symbolized Name | MSMS-Category | MSMS-Aglycone |
|---|---|---|---|
| 0.000 | [Flavone]-A(1OMe)-B(none) | Flavone | 7-Methoxyflavone |
| 0.000 | [Flavone]-A(1OMe)-B(none) | Flavone | 6-Methoxyflavone |
| 0.000 | [2-substituted Isoflavone (2-Methyl)]-A(1OH)-B(none) | 2-substituted Isoflavone | 7-Hydroxy-2-methylisoflavone |
| Level: 3, プリカーサーm/z: 379.31320 |
| Splash: splash10-0w29-0093000000-978f4c8d1878114086c0 |
| m/z | Int. | NL | Rel.Int. |
|---|---|---|---|
| 361.40 | 434 | 18 | 1000 |
| 253.17 | 352 | 126 | 811 |
| 251.19 | 204 | 128 | 471 |
| 291.31 | 137 | 88 | 316 |
| 305.31 | 136 | 74 | 313 |
| 265.29 | 105 | 114 | 241 |
| 297.17 | 104 | 82 | 239 |
| 237.11 | 96 | 142 | 221 |
| 293.33 | 95 | 86 | 218 |
| 351.35 | 94 | 28 | 215 |
| 281.19 | 93 | 98 | 215 |
| 267.19 | 84 | 112 | 192 |
| 279.11 | 66 | 100 | 152 |
| 215.18 | 64 | 164 | 148 |
| 161.02 | 64 | 218 | 146 |
| 223.05 | 59 | 156 | 135 |
| 213.27 | 59 | 166 | 135 |
| 239.22 | 57 | 140 | 130 |
| 241.30 | 51 | 138 | 117 |
| 209.16 | 50 | 170 | 115 |
FlavonoidSearch結果
| Score | Symbolized Name | MSMS-Category | MSMS-Aglycone |
|---|---|---|---|
| 0.000 | [Dihydrochalcone]-A(2OH, 1OMe, 1(2-hydroxybenzyl))-B(none) | Dihydrochalcone | Isouvaretin |
| 0.000 | [Dihydrochalcone]-A(2OH, 1OMe, 1(2-hydroxybenzyl))-B(none) | Dihydrochalcone | Uvaretin |
| 0.000 | [Dihydrochalcone]-A(2OH, 1OMe, 1(2-hydroxybenzyl))-B(none) | Dihydrochalcone | 2',6'-Dihydroxy-4'-methoxy-3'-(2-hydroxybenzyl)dihydrochalcone |
| 0.000 | [Flavanone]-A(1OH, 1([2,3:@@]-(5,6-Dihydroxybenzofurano)))-B(1OH) | Flavanone | Anastatin A |
| 0.000 | [Flavanone]-A(1OH, 1([2,3:@@]-(5,6-Dihydroxybenzofurano)))-B(1OH) | Flavanone | Anastatin B |
| 0.000 | [Flavone]-A(1([2,3:@@]-(8,8-Dimethyl-9-hydroxy-6-oxo-1,7-dioxaspiro[4,4]non-2-ene)))-B(none) | Flavone | Glabratephrinol |
| 0.000 | [Flavone]-A(1OMe, 1([@@]-Methylenedioxy))-B(1([2,3:@@]-(6,6-Dimethylpyrano))) | Flavone | Isopongachromene |
| 0.000 | [Flavone]-A(1OMe, 1([@@]-Methylenedioxy))-B(1([2,3:@@]-(6,6-Dimethylpyrano))) | Flavone | 5-Methoxy-6'',6''-dimethyl-3',4'-methylenedioxypyrano[2'',3'':7,8]flavone |
| 0.000 | [Flavonol (3-OMe)]-A(1([2,3:@@]-Furano))-B(1([@@]-Methylenedioxy)) | Flavonol | Pongachromene |
| 0.000 | [Flavonol (3-OMe)]-A(1OH, 2OMe)-B(1OH, 1Cl) | Flavonol | Chlorflavonin |
| 0.000 | [Isoflavone]-A(1([@@]-Methylenedioxy))-B(1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano))) | Isoflavone | Isojamaicin |
| 0.000 | [Isoflavone]-A(1([@@]-Methylenedioxy))-B(1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano))) | Isoflavone | Jamaicin |
| 0.000 | [Isoflavone]-A(1OMe, 1([@@]-Methylenedioxy))-B(1([2,3:@@]-(6,6-Dimethylpyrano))) | Isoflavone | Durmillone |
| 0.000 | [Isoflavone]-A(1OMe, 1([@@]-Methylenedioxy))-B(1([2,3:@@]-(6,6-Dimethylpyrano))) | Isoflavone | Robustone methyl ether |
| 0.000 | [Isoflavone]-A(1OMe, 1([2,3:@@]-(5-Isopropenyldihydrofurano)))-B(1([@@]-Methylenedioxy)) | Isoflavone | Glabrescione A |
| 0.000 | [Rotenone]-A(1([2,3:@@]-(5-Isopropenyldihydrofurano)))-B(1([@@]-Methylenedioxy)) | Rotenone | Isomillettone |
| 0.000 | [Rotenone]-A(1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1([@@]-Methylenedioxy)) | Rotenone | Millettone |