ピーク情報

リーフレタスグリーン

pos

Peak #8501 MN MID: SE198_S12_M90

m/z: 457.20710, RT: 49.72, 強度: 585356, ログ強度: 2.27, アダクト: [2M+H]+, 共有数（同様のピークを含むサンプル数）: 14

DB検索結果: (14 names) 2R,9R-dihydroxy-3S,4S,7S,8S-diepoxy-5E,10-undecadien-1-ol;3-O-Methylpaeonisuffral;(+)-3-O-Methylpaeonisuffral;Glycerol 1,2-dimethacrylate;Loganetin;(+)-cyclopentanecarboxylic acid;Xanthocidin;(+)-Xant...

DBごとのヒット数: ALL 10 KN 5 HM 3 LM 2

FlavonoidSearch最大スコア MS2: -, MS3: 0.118

安定同位体ラベル実験で見積もられた原子数:

N: 0

S: 0

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
C11H16O5	228.09977	0.597	2R,9R-dihydroxy-3S,4S,7S,8S-diepoxy-5E,10-undecadien-1-ol	LipidMAPS: LMFA05000013
C11H16O5	228.09977	0.597	3-O-Methylpaeonisuffral	KNApSAcK: C00032653
C11H16O5	228.09977	0.597	Glycerol 1,2-dimethacrylate	HMDB: HMDB0252838
C11H16O5	228.09977	0.597	Loganetin	KEGG: C22676 KNApSAcK: C00036132
C11H16O5	228.09977	0.597	(+)-cyclopentanecarboxylic acid	KNApSAcK: C00018734
C11H16O5	228.09977	0.597	Octahydro-6-hydroxy-7-methyl-1-oxocyclopenta[c]pyran-4-carboxylic acid	KNApSAcK: C00010643
C11H16O5	228.09977	0.597	Decarestrictin E	KNApSAcK: C00016723
C11H16O5	228.09977	0.597	Propyl propane thiosulfonate	HMDB: HMDB0032496
C11H16O5	228.09977	0.597	8-oxo-3S-carboxy-2-methylidenenonanoic acid	LipidMAPS: LMFA01170148

MSnスペクトル情報

Level: 2, プリカーサーm/z: 457.20627

Splash: splash10-000i-0310900000-52543ca49ef29c2e884a

m/z	Int.	NL	Rel.Int.
438.98	9520	18	1000
191.10	3663	266	384
421.07	2343	36	246
209.04	1745	248	183
133.07	624	324	65

Symbolized Name	MSMS-Category	MSMS-Aglycone
[Flavan 3-ol]-A(2OH)-B(3OH)-C(1(O-Vanilloyl))	Flavan 3-ol	Gallocatechin 3-O-vanillate
[Flavan 3-ol]-A(2OH)-B(2OH)-C(1(O-1(OMe)-Galloyl))	Flavan 3-ol	Catechin 3-O-(3-O-methylgallate)
[Flavan 3-ol]-A(2OH)-B(2OH)-C(1(O-1(OMe)-Galloyl))	Flavan 3-ol	Catechin 3-O-(4-O-methylgallate)
[2'-Hydroxychalcone]-A(2OH, 1OMe, 1(5-Hydroxy-2-isopropenyl-5-methylhexyl))-B(2OH)	2'-Hydroxychalcone	Kuraridinol
[CCS-type derivative / [beta,2]-(4-(1'-Hydroxy-1'-methylethyl))ethanodihydrochalcone]-A(3OH)-B(1OH, 1OMe, 1(C-Prenyl))	CCS-type derivative / [beta,2]-(4-(1'-Hydroxy-1'-methylethyl))ethanodihydrochalcone	Antiarone J
[Flavanone]-A(2OH, 1(2-(2-hydroxyisopropyl)-5-methyl-4-hexenyl))-B(2OH)	Flavanone	Kushenol Q
[Flavanone]-A(2OH, 1(5-Hydroxy-2-isopropenyl-5-methylhexyl))-B(1OH, 1OMe)	Flavanone	Kushenol P
[Flavonol]-A(2OH, 1(5-Hydroxy-2-isopropenyl-5-methylhexyl))-B(2OH)	Flavonol	Kushenol G
[Isoflavone]-A(2OH, 1(2,3-Dihydroxy-3-methylbutyl))-B(1([2,3:@@]-(5-(hydroxyisopropanyl)dihydrofurano)))	Isoflavone	Lupinisoflavone M

Level: 3, プリカーサーm/z: 439.01184

Splash: splash10-0006-0900400000-cf46774b9b7e46df5fe9

m/z	Int.	NL	Rel.Int.
191.14	332	248	1000
421.07	92	18	277
403.14	82	36	246
133.09	17	306	51
336.90	17	102	50

FlavonoidSearch結果

Score	Symbolized Name	MSMS-Category	MSMS-Aglycone
0.118	[2'-Hydroxychalcone]-A(3OH, 1(C-Prenyl))-B(1OH, 1OMe, 1(C-Prenyl))	2'-Hydroxychalcone	Antiarone D
0.118	[2'-Hydroxychalcone]-A(3OH, 1(C-Prenyl))-B(1OH, 1OMe, 1(C-Prenyl))	2'-Hydroxychalcone	Antiarone C
0.118	[2'-Hydroxychalcone]-A(3OH)-B(1OH, 1OMe, 2(C-Prenyl))	2'-Hydroxychalcone	Antiarone E
0.111	[Flavanone]-A(1OH, 1OMe, 2(C-Prenyl))-B(2OH)	Flavanone	Amoradicin
0.111	[Flavanone]-A(2OH, 2(C-Prenyl))-B(1OH, 1OMe)	Flavanone	Hiravanone
0.111	[Flavanone]-A(2OH, 2(C-Prenyl))-B(1OH, 1OMe)	Flavanone	Flemiflavanone A
0.111	[Flavanone]-A(1OH, 1OMe, 1(C-Prenyl))-B(2OH, 1(C-Prenyl))	Flavanone	Maackiaflavanone
0.077	[Flavonol]-A(2OH, 1(C-Prenyl))-B(2OH, 1(C-Prenyl))	Flavonol	Broussonol E
0.077	[Flavonol]-A(2OH, 1(C-Prenyl))-B(2OH, 1(C-Prenyl))	Flavonol	Broussonol D
0.056	[Isoflavanone]-A(2OH, 1(C-Prenyl))-B(1OH, 1OMe, 1(C-Prenyl))	Isoflavanone	Isosophoranone
0.056	[Isoflavanone]-A(2OH, 1(C-Prenyl))-B(1OH, 1OMe, 1(C-Prenyl))	Isoflavanone	Sophoraisoflavanone B
0.000	[2'-Hydroxychalcone]-A(2OH, 1OMe, 1Geranyl)-B(2OH)	2'-Hydroxychalcone	Homoflemingin
0.000	[2'-Hydroxychalcone]-A(2OH, 1OMe, 1Geranyl)-B(2OH)	2'-Hydroxychalcone	Flemiwallichin C
0.000	[2'-Hydroxychalcone]-A(2OH, 1OMe, 1Lavandulyl)-B(2OH)	2'-Hydroxychalcone	Kuraridin
0.000	[Flavanone]-A(1OH, 1OMe, 1Lavandulyl)-B(2OH)	Flavanone	Exiguaflavanone B
0.000	[Flavanone]-A(1OH, 1OMe, 1Lavandulyl)-B(2OH)	Flavanone	Exiguaflavanone F
0.000	[Flavanone]-A(2OH)-B(1OMe, 1(C-Prenyl), 1(3-Hydroxy-3-methyl-1-butenyl))	Flavanone	Burttinone
0.000	[Flavanone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)), 1(1-Hydroxy-3-methyl-2,3-epoxybutyl))-B(1OH)	Flavanone	1'''-Hydroxy-2''',3'''-Epoxylupinifolin
0.000	[Flavanone]-A(2OH, 1Geranyl)-B(1OH, 1OMe)	Flavanone	4'-O-Methyldiplacone
0.000	[Flavanone]-A(2OH, 1(C-Prenyl))-B(1OH, 1OMe, 1(1,1-Dimethylallyl))	Flavanone	5,7,4'-Trihydroxy-2'-methoxy-8-prenyl-5'-(1,1-dimethylallyl)flavanone
0.000	[Flavanone]-A(2OH, 1Lavandulyl)-B(1OH, 1OMe)	Flavanone	Isokurarinone
0.000	[Flavanone]-A(2OH, 1Lavandulyl)-B(1OH, 1OMe)	Flavanone	Leachianone A
0.000	[Flavanone]-A(1OH, 1OMe, 1Lavandulyl)-B(2OH)	Flavanone	Kurarinone
0.000	[Flavanone]-A(1OH, 1([2,3:@@]-(6,6-Dimethyl-5-prenyl-4,5-dihydropyrano)))-B(1OH, 1OMe)	Flavanone	Leachianone B
0.000	[Flavone]-A(2OH, 1(2-hydroxy-3-methyl-3-butenyl))-B(1OH, 1(2-hydroxy-3-methyl-3-butenyl))	Flavone	6,3'-(2-hydroxy-3-methyl-3-butenyl)apigenin
0.000	[3-substituted Flavone (3-(3-Hydroxy-3-methylbutyl))]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(2OH)	3-substituted Flavone	Morusinol
0.000	[3-substituted Flavone (3-(3-Hydroxy-3-methylbutyl))]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(2OH)	3-substituted Flavone	Morusignin L
0.000	[Dihydroflavonol]-A(1OH, 1OMe, 1Geranyl)-B(1OH)	Dihydroflavonol	Bonanniol B
0.000	[Dihydroflavonol]-A(2OH)-B(1OH, 1(5-Carboxy-2-hydroxyphenyl))	Dihydroflavonol	Hypnum acid methyl este
0.000	[Flavonol]-A(1OH, 1([2,3:@@]-(4,4,5-Trimethyldihydrofurano)))-B(2OH, 1(C-Prenyl))	Flavonol	Broussonol C
0.000	[Flavonol]-A(2OH, 1Lavandulyl)-B(2OH)	Flavonol	Kushenol C
0.000	[Isoflavone]-A(2OH, 1(2-hydroxy-3-methyl-3-butenyl))-B(2OH, 1(C-Prenyl))	Isoflavone	Lupinisol B
0.000	[Isoflavone]-A(2OH, 1(C-Prenyl))-B(2OH, 1(2-hydroxy-3-methyl-3-butenyl))	Isoflavone	Lupinisol C
0.000	[Isoflavone]-A(1OH, 1([2,3:@@]-(5-(Hydroxyisopropanyl)dihydrofurano)))-B(2OH, 1(C-Prenyl))	Isoflavone	Lupinisoflavone H
0.000	[Isoflavone]-A(2OH, 1(C-Prenyl))-B(1OH, 1([2,3:@@]-(5-(Hydroxyisopropanyl)dihydrofurano)))	Isoflavone	Lupinisoflavone I
0.000	[Isoflavone]-A(2OH, 1(C-Prenyl))-B(1OH, 1([2,3:@@]-(5-(Hydroxyisopropanyl)dihydrofurano)))	Isoflavone	Lupinisoflavone J
0.000	[Isoflavone]-A(2OH, 1(C-Prenyl))-B(1OH, 1([2,3:@@]-(6,6-Dimethyl-5-hydroxydihydropyrano)))	Isoflavone	Lupinisolone B
0.000	[Isoflavone]-A(2OH, 1(C-Prenyl))-B(1OH, 1([2,3:@@]-(6,6-Dimethyl-5-hydroxydihydropyrano)))	Isoflavone	Lupinisolone C
0.000	[Isoflavan]-A(2OMe, 1(C-Prenyl))-B(2OH, 1(C-Prenyl))	Isoflavan	Licorisoflavan A
0.000	[6-Hydroxydehydrorotenone (3-OMe)]-A(1OH, 1([2,3:@@]-(5-Isopropenyldihydrofurano)))-B(2OMe)	6-Hydroxydehydrorotenone	Villinol

Level: 3, プリカーサーm/z: 191.05380

Splash: splash10-0a4i-0900000000-8db81bad34e24d708db7

ピーク番号	保持時間 (min)	m/z	m/z差分	ログ強度	アダクト	DB検索結果	ヒット数	MSn	FS3	N原子数	S原子数	共有数
	49.70	502.26539	45.0583	1.59	[2M+C2H7N+H]+	(14 names) 2R,9R-dihydroxy-3S,4S,7S,8S-diepoxy-5E,10-undecadien-1-ol; 3-O-Methylpaeonisuffral; (+)-3-O-Methylpaeonisuffral; Glycerol 1,2-dimethacrylate; Loganetin; (+)-cyclopentanecarboxylic acid; Xanthocidin; (+)-Xant...	ALL 10 KN 5 HM 3 LM 2	MS2 MS3 x 2	0.167	N 0	S 0	7
	49.72	474.23385	17.0268	1.86	[2M+NH4]+	(14 names) 2R,9R-dihydroxy-3S,4S,7S,8S-diepoxy-5E,10-undecadien-1-ol; 3-O-Methylpaeonisuffral; (+)-3-O-Methylpaeonisuffral; Glycerol 1,2-dimethacrylate; Loganetin; (+)-cyclopentanecarboxylic acid; Xanthocidin; (+)-Xant...	ALL 10 KN 5 HM 3 LM 2	MS2 MS3		N 0	S 0	11
8501	49.72	457.20710	0.0000	2.27	[2M+H]+	(14 names) 2R,9R-dihydroxy-3S,4S,7S,8S-diepoxy-5E,10-undecadien-1-ol; 3-O-Methylpaeonisuffral; (+)-3-O-Methylpaeonisuffral; Glycerol 1,2-dimethacrylate; Loganetin; (+)-cyclopentanecarboxylic acid; Xanthocidin; (+)-Xant...	ALL 10 KN 5 HM 3 LM 2	MS2 MS3 x 2	0.118	N 0	S 0	14

m/z	Int.	NL	Rel.Int.
106.95	318	84	1000
173.10	143	18	449
133.06	142	58	447
149.13	46	42	145
137.01	34	54	105
147.04	29	44	91
121.04	28	70	87
135.05	26	56	82
163.09	21	28	65
68.88	17	122	54

ピーク情報

DB検索結果

MSnスペクトル情報

FlavonoidSearch結果

FlavonoidSearch結果

FlavonoidSearch結果

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