ピーク情報

ブロッコリー花序生

pos

Peak #4036 MN MID: SE116_S062631_M90

m/z: 737.23085, RT: 51.85, 強度: 149006, ログ強度: 1.82, アダクト: [2M+H]+, 共有数（同様のピークを含むサンプル数）: 15

DB検索結果: (12 names) O-feruloylquinate;Methyl-4-O-caffeoylquinate;(+)-Methyl-4-O-caffeoylquinate;Cnidioside A;3-O-Caffeoyl-1-O-methylquinic acid;2beta,3beta-Epoxybishopantholide;5-(3'-Hydroxyphenyl)-γ-valerolactone 3'-glu...

DBごとのヒット数: ALL 11 KG 1 KN 5 HM 5

FlavonoidSearch最大スコア MS2: -, MS3: 0.087

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
C17H20O9	368.11073	2.865	O-feruloylquinate	HMDB: HMDB0240453, [-1]HMDB0304441
C17H20O9	368.11073	2.865	Cnidioside A	KNApSAcK: C00031684
C17H20O9	368.11073	2.865	Methyl-4-O-caffeoylquinate	KNApSAcK: C00042739
C17H20O9	368.11073	2.865	3-O-Caffeoyl-1-O-methylquinic acid	HMDB: HMDB0039959
C17H20O9	368.11073	2.865	2beta,3beta-Epoxybishopantholide	KNApSAcK: C00020432
C17H20O9	368.11073	2.865	5-(3'-Hydroxyphenyl)-Î³-valerolactone 3'-glucuronide	HMDB: HMDB0240471
C17H20O9	368.11073	2.865	Feruloylquinic acid	HMDB: HMDB0302684
C17H20O9	368.11073	2.865	Phellodenol H	KNApSAcK: C00030985
C17H20O9	368.11073	2.865	5-(4â-hydroxyphenyl)-Î³-valerolactone 4'-glucuronide	HMDB: HMDB0240475
C17H20O9	368.11073	2.865	5-Caffeoylquinic acid methyl ester	KNApSAcK: C00029558, C00029948, C00035932
C17H20O9	368.11073	2.865	5-O-Feruloylquinic acid	HMDB: HMDB0030669, HMDB0039960, HMDB0240478 KEGG: C02572 KNApSAcK: C00035939, C00052735

MSnスペクトル情報

Level: 2, プリカーサーm/z: 737.22754

Splash: splash10-014i-0009000000-1d1f65a2281886f5ac8a

m/z	Int.	NL	Rel.Int.
369.07	16237	368	1000
351.12	1982	386	122
207.09	1604	530	98

Level: 3, プリカーサーm/z: 369.05878

Splash: splash10-0a4i-0093000000-c7be90aa7eb68736d58c

m/z	Int.	NL	Rel.Int.
207.09	4024	162	1000
351.13	1557	18	386
174.95	201	194	50

FlavonoidSearch結果

Score	Symbolized Name	MSMS-Category	MSMS-Aglycone
0.087	[Isoflavone]-A(1OH)-B(2OH, 1OMe, 1(C-Prenyl))	Isoflavone	Kwakhurin
0.083	[Isoflavanone]-A(1OH, 1OMe)-B(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))	Isoflavanone	Glycyrrhisoflavanone
0.083	[Isoflavanone]-A(2OH)-B(1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))	Isoflavanone	Isosophoronol
0.077	[Flavanone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH, 1OMe)	Flavanone	5,3'-Dihydroxy-4'-methoxy-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone
0.077	[Flavanone]-A(2OH)-B(1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))	Flavanone	Abyssinin I
0.063	[2'-Hydroxychalcone]-A(1OH, 2OMe, 1(C-Prenyl))-B(1OH)	2'-Hydroxychalcone	4'-O-Methylxanthohumol
0.059	[Flavanone]-A(1OH, 1OMe, 1(C-Prenyl))-B(1OMe)	Flavanone	Flowerine
0.048	[Flavonol]-A(2OH, 1(C-Prenyl))-B(1OMe)	Flavonol	Noranhydroicaritin 4'-methyl ether
0.042	[Isoflavone]-A(2OH)-B(1OH, 1OMe, 1(C-Prenyl))	Isoflavone	2'-Deoxypiscerythrone
0.042	[Isoflavone]-A(1OH, 1OMe)-B(2OH, 1(C-Prenyl))	Isoflavone	Glisoflavone
0.042	[Isoflavone]-A(2OH, 1(C-Prenyl))-B(1OH, 1OMe)	Isoflavone	Gancaonin B
0.042	[Isoflavone]-A(2OH, 1(C-Prenyl))-B(1OH, 1OMe)	Isoflavone	5,7,4'-Trihydroxy-3'-methoxy-8-prenylisoflavone
0.042	[Isoflavone]-A(2OH, 1(C-Prenyl))-B(1OH, 1OMe)	Isoflavone	Gancaonin N
0.042	[Isoflavone]-A(1OH, 1OMe, 1(C-Prenyl))-B(2OH)	Isoflavone	Barpisoflavone B
0.000	[Flavonol]-A(1OH, 1OMe, 1(C-Prenyl))-B(1OH)	Flavonol	Sophoflavescenol
0.000	[Flavonol]-A(1OH, 1OMe, 1(C-Prenyl))-B(1OH)	Flavonol	Isoanhydroicaritin
0.000	[Flavone]-A(2OH, 1(C-Prenyl))-B(1OH, 1OMe)	Flavone	Cannflavin B
0.000	[Pterocarpan]-A(1OH, 1OMe, 1(C-Prenyl))-B(1OMe)	Pterocarpan	Edulenol
0.000	[Flavanone]-A(2OMe, 1(3-Hydroxy-3-methyl-1-butenyl))-B(none)	Flavanone	Quercetol C
0.000	[Flavanone]-A(2OMe, 1(3-Methyl-2,3-epoxybutyl))-B(none)	Flavanone	Epoxycandidone
0.000	[Flavanone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)), 1Hydroxymethyl)-B(1OH)	Flavanone	4',5-Dihydroxy-8-hydroxymethyl-6'',6''-dimethylpyrano[2'',3'':7,6]flavanone
0.000	[UBR-type derivative / 7-Oxo-cyclohex-4a-enyl-type Flavanone]-A(1OH, 2Methyl, 1(1-Methyl-1-([5,4;6,5]-tetrahydrofuran-3-yl)-ethyl))-B(none)	UBR-type derivative / 7-Oxo-cyclohex-4a-enyl-type Flavanone	Louisfieserone A
0.000	[Flavone]-A(1OH, 1([2,3:@@]-(6,6-Dimethyldihydropyrano)))-B(1OH, 1OMe)	Flavone	Ciliatin B
0.000	[3-substituted Flavone (3-C-Prenyl)]-A(1OH, 1OMe)-B(2OH)	3-substituted Flavone	Integrin
0.000	[CCS-type derivative / [2',3]-Prenyloxidoflavone]-A(2OH)-B(2OH)	CCS-type derivative / [2',3]-Prenyloxidoflavone	Cyclochampedol
0.000	[CCS-type derivative / [2',3]-(Epoxy-1,1-dimethylpropyno)flavone]-A(1OH, 1OMe)-B(1OH)	CCS-type derivative / [2',3]-(Epoxy-1,1-dimethylpropyno)flavone	Cyclointegrin
0.000	[CCS-type derivative / [2,2a,5:3',2',3]-7,7-Dimethyltetrahydroisobenzofuranoflavone]-A(2OH)-B(2OH)	CCS-type derivative / [2,2a,5:3',2',3]-7,7-Dimethyltetrahydroisobenzofuranoflavone	Artoindonesianin P
0.000	[Flavonol (3-OMe)]-A(2OH, 1(C-Prenyl))-B(1OH)	Flavonol	Topazolin
0.000	[Flavonol]-A(2OH, 1(1,1-Dimethylallyl))-B(1OMe)	Flavonol	3,5,7-Trihydroxy-4'-methoxy-8-(1,1-dimethylprop-2-en-1-yl)flavone
0.000	[Flavonol (3-OMe)]-A(1OH, 1([2,3:@@]-(4,4,5-Trimethyldihydrofurano)))-B(1OH)	Flavonol	Ugonin C
0.000	[Flavonol]-A(1OH, 1([2,3:@@]-(5-Isopropenyldihydrofurano)))-B(2OH)	Flavonol	Velloquercetin
0.000	[Flavan 4-ol (4-OMe)]-A(2OMe, 1(C-Prenyl))-B(none)	Flavan 4-ol	Quercetol B
0.000	[Flavan-2-ol (2-OMe)]-A(2OMe, 1(C-Prenyl))-B(none)	Flavan-2-ol	Tephrowatsin D
0.000	[Isoflavan]-A(1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH, 2OMe)	Isoflavan	Sphaerosinin
0.000	[Isoflavan]-A(1OH, 1([@@]-Methylenedioxy))-B(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))	Isoflavan	Leiocinol
0.000	[Pterocarpan]-A(1([2,3:@@]-(6,6-Dimethyl-5-hydroxydihydropyrano)))-B(1([@@]-Methylenedioxy))	Pterocarpan	Neorautanol
0.000	[Pterocarpan]-A(1OMe, 1([2,3:@@]-(6,6-Dimethyldihydropyrano)))-B(1OMe)	Pterocarpan	Edulane
0.000	[Pterocarpan-6a-ol]-A(1([2,3:@@]-(5-(Hydroxyisopropanyl)furano)))-B(1OMe)	Pterocarpan-6a-ol	9-O-Methylglyceofuran
0.000	[Coumestan]-A(1([2,3:@@]-(6,6-Dimethyl-4,5-dihydroxydihydropyrano)))-B(1OH)	Coumestan	Corylidin
0.000	[Rotenone]-A(1OH, 1([2,3:@@]-Furano))-B(2OMe)	Rotenone	Malaccol
0.000	[12a-Hydroxyrotenone]-A(1([2,3:@@]-Furano))-B(2OMe)	12a-Hydroxyrotenone	12a-Hydroxyerosone
0.000	[Coumaranochromon]-A(2OH)-B(1([2,3:@@]-(5-(Hydroxyisopropanyl)dihydrofurano)))	Coumaranochromon	Lupinalbin E
0.000	[Coumaranochromon]-A(1OH, 1([2,3:@@]-(5-(Hydroxyisopropanyl)dihydrofurano)))-B(1OH)	Coumaranochromon	Lupinalbin C
0.000	[3-Phenylcoumarin]-A(1OH, 1OMe, 1(C-Prenyl))-B(2OH)	3-Phenylcoumarin	Glycycoumarin
0.000	[3-Phenylcoumarin]-A(1OH, 1OMe, 1(1,1-Dimethylallyl))-B(2OH)	3-Phenylcoumarin	Licoarylcoumarin
0.000	[3-Phenylcoumarin]-A(1OMe, 1([2,3:@@]-(6,6-Dimethyldihydropyrano)))-B(2OH)	3-Phenylcoumarin	Isoglycycoumarin

Level: 3, プリカーサーm/z: 351.05133

Splash: splash10-0a4i-0090000000-637a9c5652154c157f79

Symbolized Name	MSMS-Category	MSMS-Aglycone
[Isoflavone]-A(1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH)	Isoflavone	Lanceolone�G4'-Hydroxy-5-methoxy-6'',6''-dimethylpyrano[2'',3'':7,8]isoflavone
[Isoflavone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OMe)	Isoflavone	4'-O-methylalpinumisoflavone
[Isoflavone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OMe)	Isoflavone	4'-O-Methylderrone
[2'-Hydroxychalcone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1([@@]-Methylenedioxy))	2'-Hydroxychalcone	Glabrachromene II
[Flavanone]-A(1([@@]-Methylenedioxy))-B(1([2,3:@@]-(6,6-Dimethylpyrano)))	Flavanone	Ovaliflavanone B
[Flavone]-A(1([2,3:@@]-(5,5-Dimethyl-4-hydroxy-4,5,3a,6a-tetrahydro-furo[2,3-b]furano)))-B(none)	Flavone	Semiglabrinol
[Pterocarpan]-A(1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1([@@]-Methylenedioxy))	Pterocarpan	Neorautenane
[Pterocarpan]-A(1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1([@@]-Methylenedioxy))	Pterocarpan	Leiocarpin

m/z	Int.	NL	Rel.Int.
207.07	654	144	1000
175.10	37	176	57