ピーク情報

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pos

Peak #10815 MN MID: SE198_S12_M90

m/z: 427.10587, RT: 60.11, 強度: 525238, ログ強度: 2.22, アダクト: [M+H]+, 共有数（同様のピークを含むサンプル数）: 1

DB検索結果: (2 names) 8-Deoxy-15-(3'-hydroxy-2'-methyl-propanoyl)-lactucin-3'-sulfate;(3-(2-(4-(2-(Trifluoromethyl)phenoxy)piperidin-1-yl)thiazol-5-yl)-1,2,4-oxadiazol-5-yl)methanol

DBごとのヒット数: ALL 2 KN 1 HM 1

FlavonoidSearch最大スコア MS2: -, MS3: 0.056

安定同位体ラベル実験で見積もられた原子数:

N: 0

S: 1

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
C19H22O9S	426.09845	0.335	8-Deoxy-15-(3'-hydroxy-2'-methyl-propanoyl)-lactucin-3'-sulfate	KNApSAcK: C00033598
C18H17O3N4SF3	426.09735	2.934	(3-(2-(4-(2-(Trifluoromethyl)phenoxy)piperidin-1-yl)thiazol-5-yl)-1,2,4-oxadiazol-5-yl)methanol	HMDB: HMDB0249906

MSnスペクトル情報

Level: 2, プリカーサーm/z: 427.10519

Splash: splash10-0006-0049000000-52044f0e4e7c360a5ba7

m/z	Int.	NL	Rel.Int.
340.95	24236	86	1000
243.04	12534	184	517
329.14	3293	98	135
215.03	1398	212	57

FlavonoidSearch結果

Symbolized Name	MSMS-Category	MSMS-Aglycone
[Flavone]-A(1OH, 1OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1OH, 2OMe)	Flavone	5-Hydroxy-8-(4-hydroxy-3,5-dimethoxyphenyl)-10-methoxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one
[Flavan 3-ol]-A(2OH)-B(1OH)-C(1(O-Galloyl))	Flavan 3-ol	Afzelechin 3-O-gallate
[Flavan 3-ol]-A(2OH)-B(3OH)-C(1(O-p-Hydroxybenzoyl))	Flavan 3-ol	Gallocatechin 3-O-p-hydroxybenzoate
[Dihydrochalcone]-A(3OH, 1(C-Prenyl))-B(2OH, 1(C-Prenyl))	Dihydrochalcone	2',4',6',3,4-Pentahydroxy-3',5-diprenyldihydrochalcone
[Dihydrochalcone]-A(4OH, 1Geranyl)-B(1OH)	Dihydrochalcone	3'-Geranyl-4,2',4',5',6'-pentahydroxydihydrochalcone
[Dihydrochalcone]-A(4OH, 1Neryl)-B(1OH)	Dihydrochalcone	4,2',3',4',6'-Pentahydroxy-5'-neryldihydrochalcone
[Dihydrochalcone beta-ol (beta-OMe)]-A(2OMe, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(1([@@]-Methylenedioxy))	Dihydrochalcone beta-ol	Ponganone VIII
[Flavanone]-A(1OMe, 1(1(O-Acetyl)-2,4-Dihydroxy-5,5-dimethyltetrahydro-3-furanyl))-B(none)	Flavanone	Tephrorin A
[Flavanone]-A(2OH, 1(5-Hydroxy-2-isopropenyl-5-methylhexyl))-B(1OH)	Flavanone	Kushenol T
[Flavanone]-A(2OH)-B(1OH, 1(7-hydroxy-3,7-dimethyl-2-octenyl))	Flavanone	Propolin E
[Flavan]-A(1OH)-B(1OH, 1(C-Prenyl), 1([2,3:@@]-(6,6-Dimethyl-4,5-dihydroxydihydropyrano)))	Flavan	Broussoflavan A
[6-Hydroxyrotenone]-A(1OH, 1([2,3:@@]-(5-Isopropenyldihydrofurano)))-B(2OMe)	6-Hydroxyrotenone	Villosin
[12a-Hydroxyrotenone]-A(1([2,3:@@]-(5-(1-Hydroxymethylvinyl)dihydrofurano)))-B(2OMe)	12a-Hydroxyrotenone	Dalbinol
[12a-Hydroxyrotenone]-A(1OH, 1([2,3:@@]-(5-Isopropenyldihydrofurano)))-B(2OMe)	12a-Hydroxyrotenone	Villosinol
[12a-Hydroxyrotenone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(2OMe)	12a-Hydroxyrotenone	11-Hydroxytephrosin

Level: 3, プリカーサーm/z: 340.95087

Splash: splash10-0006-0190000000-6e3aabed09a2de81aa61

m/z	Int.	NL	Rel.Int.
243.10	6230	98	1000
215.12	880	126	141
261.14	693	80	111
197.05	485	144	77
169.03	442	172	70

FlavonoidSearch結果

Score	Symbolized Name	MSMS-Category	MSMS-Aglycone
0.056	[Flavanone]-A(2OH)-B(1OH, 1(C-Prenyl))	Flavanone	Licoflavanone
0.000	[Flavanone]-A(2OH, 1(C-Prenyl))-B(1OH)	Flavanone	Kushenol S
0.000	[Flavanone]-A(2OH, 1(C-Prenyl))-B(1OH)	Flavanone	6-Prenylnaringenin
0.000	[Flavanone]-A(2OH, 1(C-Prenyl))-B(1OH)	Flavanone	Sophoraflavanone B
0.000	[Dihydroflavonol]-A(2OH, 1(C-Prenyl))-B(none)	Dihydroflavonol	8-Prenylpinobanksin
0.000	[Dihydroflavonol]-A(2OH, 1(C-Prenyl))-B(none)	Dihydroflavonol	6-Prenylpinobanksin
0.000	[Flavanone]-A(1OH, 1(C-Prenyl))-B(2OH)	Flavanone	Euchrenone a7
0.000	[Isoflavanone]-A(2OH, 1(C-Prenyl))-B(1OH)	Isoflavanone	Dihydrowighteone
0.000	[Isoflavanone]-A(1OH, 1(C-Prenyl))-B(2OH)	Isoflavanone	7,2',4'-Trihydroxy-8-prenylisoflavanone
0.000	[2'-Hydroxychalcone]-A(2OH)-B(2OH, 1(C-Prenyl))	2'-Hydroxychalcone	Broussochalcone A
0.000	[2'-Hydroxychalcone]-A(2OH, 1(C-Prenyl))-B(2OH)	2'-Hydroxychalcone	Morachalcone A
0.000	[2'-Hydroxychalcone]-A(2OH, 1(2-hydroxy-3-methyl-3-butenyl))-B(1OH)	2'-Hydroxychalcone	Psorachalcone A
0.000	[2'-Hydroxychalcone]-A(1OH, 1([2,3:@@]-(5-(hydroxyisopropanyl)dihydrofurano)))-B(1OH)	2'-Hydroxychalcone	Bakuchalcone
0.000	[2'-Hydroxychalcone]-A(1OH, 1([2,3:@@]-(6,6-Dimethyl-5-hydroxydihydropyrano)))-B(1OH)	2'-Hydroxychalcone	Bavachromanol
0.000	[2'-Hydroxychalcone]-A(1OH, 1([2,3:@@]-(6,6-Dimethyl-5-hydroxydihydropyrano)))-B(1OH)	2'-Hydroxychalcone	5-Prenyl-6'',6''-Dimethyl-5''-hydroxy-4'',5''-dihydropyrano[2'',3'':4',3']-4,2'-dihydroxychalcone
0.000	[2'-Hydroxychalcone]-A(2OH, 1([2,3:@@]-(6,6-Dimethyl-5-hydroxydihydropyrano)))-B(none)	2'-Hydroxychalcone	Helikrausichalcone
0.000	[beta-Hydroxy(or Oxodihydro)chalcone]-A(2OH, 1(C-Prenyl))-B(1OH)	beta-Hydroxy(or Oxodihydro)chalcone	5'-Prenyllicodione
0.000	[beta-Hydroxy(or Oxodihydro)chalcone]-A(2OH)-B(1OH, 1(C-Prenyl))	beta-Hydroxy(or Oxodihydro)chalcone	Kanzonol A
0.000	[Dihydrochalcone]-A(1OH, 1([2,3:@@]-(6,6-Dimethylpyrano)))-B(2OH)	Dihydrochalcone	Crotin (chalcone)
0.000	[Dihydrochalcone]-A(2OH, 1OMe, 1(C-Prenyl))-B(none)	Dihydrochalcone	2',6'-Dihydroxy-4'-methoxy-3'-prenyldihydrochalcone
0.000	[Flavanone]-A(1([2,3:@@]-(6,6-Dimethyl-5-hydroxydihydropyrano)))-B(1OH)	Flavanone	Brosimacutin D
0.000	[Flavanone]-A(1([2,3:@@]-(5-(hydroxyisopropanyl)dihydrofurano)))-B(1OH)	Flavanone	Brosimacutin E
0.000	[Flavanone]-A(2OH, 1((Z)-4-hydroxyprenyl))-B(none)	Flavanone	5,7-Dihydroxy-8-C-(4-hydroxy-3-methyl-2-butenyl)flavanone
0.000	[Flavanone]-A(2OH, 1(1,1-Dimethylallyl))-B(1OH)	Flavanone	5,7,4'-Trihydroxy-6-(1,1-dimethylallyl)flavanone
0.000	[Flavanone]-A(2OH, 1(1,1-Dimethylallyl))-B(1OH)	Flavanone	Ugonin E
0.000	[Flavanone]-A(1OH, 1([2,3:@@]-(4,4,5-Trimethyldihydrofurano)))-B(1OH)	Flavanone	5,4'-Dihydroxy-4'',4''-Dimethyl-5''-[2'',3'':7,6]methyldihydrofuranoflavanone
0.000	[Flavone]-A(1OMe, 1([@@]-Methylenedioxy))-B(1([@@]-Methylenedioxy))	Flavone	7-Methoxy-5,6:3',4'-bis(methylenedioxy)flavone
0.000	[CCS-type derivative / [3,2']-Epoxymethanoflavone]-A(1OH, 1OMe)-B(1([@@]-Methylenedioxy))	CCS-type derivative / [3,2']-Epoxymethanoflavone	Pulcherrimin
0.000	[Isoflavan]-A(1OH)-B(1OH, 1OMe, 1(C-Prenyl))	Isoflavan	2'-O-Methylphaseollidinisoflavan
0.000	[Isoflavan]-A(1OH, 1(1,1-Dimethylallyl))-B(1OH, 1OMe)	Isoflavan	Millinol B
0.000	[Isoflavan]-A(1OH, 1(C-Prenyl))-B(1OH, 1OMe)	Isoflavan	4'-O-Methylpreglabridin
0.000	[isoflavan-4-ol]-A(1([2,3:@@]-Furano))-B(1OMe, 1([@@]-Methylenedioxy))	isoflavan-4-ol	Ambanol
0.000	[Pterocarpan]-A(1OH)-B(1OH, 1(2-hydroxy-3-methyl-3-butenyl))	Pterocarpan	10-(2-Hydroxy-3-methyl-3-butenyl)demethylmedicarpin
0.000	[Pterocarpan-6a-ol]-A(1OH)-B(1OH, 1(C-Prenyl))	Pterocarpan-6a-ol	Sandwicarpin
0.000	[Pterocarpan-6a-ol]-A(1OH, 1(C-Prenyl))-B(1OH)	Pterocarpan-6a-ol	Glyceocarpin
0.000	[Pterocarpan-6a-ol]-A(1OH, 1(C-Prenyl))-B(1OH)	Pterocarpan-6a-ol	Glyceollidin I
0.000	[2-Phenylbenzofuran]-A(1OH, 1OMe, 1(C-Prenyl))-B(2OH)	2-Phenylbenzofuran	Licocoumarone

Level: 3, プリカーサーm/z: 243.04047

Splash: splash10-014i-0690000000-2d787ffeeb8fd76d042a

m/z	Int.	NL	Rel.Int.
215.12	2845	28	1000
161.01	1023	82	359
197.11	613	46	215
225.07	479	18	168
187.12	372	56	130
198.11	316	45	111
169.11	222	74	78
213.10	185	30	65
199.20	161	44	56

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	FS2	FS3	N原子数	S原子数	共有数
	60.11	468.13274	41.0269	0.81	[M+ACN+H]+	(2 names) 8-Deoxy-15-(3'-hydroxy-2'-methyl-propanoyl)-lactucin-3'-sulfate; (3-(2-(4-(2-(Trifluoromethyl)phenoxy)piperidin-1-yl)thiazol-5-yl)-1,2,4-oxadiazol-5-yl)methanol	ALL 2 KN 1 HM 1				N 0	S 1	1
10815	60.11	427.10587	0.0000	2.22	[M+H]+	(2 names) 8-Deoxy-15-(3'-hydroxy-2'-methyl-propanoyl)-lactucin-3'-sulfate; (3-(2-(4-(2-(Trifluoromethyl)phenoxy)piperidin-1-yl)thiazol-5-yl)-1,2,4-oxadiazol-5-yl)methanol	ALL 2 KN 1 HM 1	MS2 MS3 x 2		0.056	N 0	S 1	1

Symbolized Name	MSMS-Category	MSMS-Aglycone
[Isoflavan]-A(1OH)-B(1OH)	Isoflavan	Equol
[Dihydrochalcone]-A(2OH)-B(none)	Dihydrochalcone	2',4'-Dihydroxydihydrochalcone
[Flavan]-A(1OH)-B(1OH)	Flavan	7,4'-Dihydroxyflavan
[Flavan]-A(2OH)-B(none)	Flavan	5,7-Dihydroxyflavan
[2-Phenylbenzofuran]-A(1OH)-B(2OH)	2-Phenylbenzofuran	6,2',4'-Trihydroxy-2-phenylbenzofuran

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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