ピーク情報

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Peak #6212 MN MID: SE199_S41_M90

m/z: 515.15541, RT: 63.10, 強度: 7764, ログ強度: 0.30, アダクト: [M+H]+, 共有数（同様のピークを含むサンプル数）: 5

DB検索結果: (3 names) 2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid;2'',6''-Di-O-acetylononin;S-Formylmycothiol

DBごとのヒット数: ALL 3 KG 1 KN 1 HM 1

FlavonoidSearch最大スコア MS2: -, MS3: 0.333

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
C27H30O6S2	514.14838	-0.479	2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid	HMDB: HMDB0248774
C26H26O11	514.14751	1.211	2'',6''-O-Diacetyloninin	HMDB: HMDB0039925 KNApSAcK: C00018999
C18H30O13N2S	514.14686	2.478	S-Formylmycothiol	KEGG: C06718

MSnスペクトル情報

Level: 2, プリカーサーm/z: 515.15552

Splash: splash10-0fb9-0916000000-9d21e87d1d2b683e3f50

m/z	Int.	NL	Rel.Int.
177.00	3257	338	1000
303.03	2345	212	720
285.15	245	230	75
259.11	182	256	55

Level: 3, プリカーサーm/z: 176.98109

Splash: splash10-0006-0900000000-8117a748816b525d8c7e

m/z	Int.	NL	Rel.Int.
144.99	894	32	1000

Level: 3, プリカーサーm/z: 303.15936

Splash: splash10-004i-0930000000-8f32cd6da4fc0ae1cbf3

m/z	Int.	NL	Rel.Int.
177.09	657	126	1000
285.11	154	18	234
243.12	62	60	93
257.24	37	46	55

FlavonoidSearch結果

Score	Symbolized Name	MSMS-Category	MSMS-Aglycone
0.333	[Dihydroflavonol]-A(2OH, 1OMe)-B(none)	Dihydroflavonol	3,5,8-Trihydroxy-7-methoxyflavanone
0.333	[Dihydroflavonol]-A(1OH, 1OMe)-B(1OH)	Dihydroflavonol	Aromadendrin 5-methyl ether
0.333	[Dihydroflavonol]-A(1OH, 1OMe)-B(1OH)	Dihydroflavonol	Aromadendrin 7-methyl ether
0.222	[Dihydroflavonol]-A(2OH, 1OMe)-B(none)	Dihydroflavonol	Alnustinol
0.222	[Dihydroflavonol]-A(2OH)-B(1OMe)	Dihydroflavonol	Aromadendrin 4'-methyl ether
0.182	[2'-Hydroxychalcone]-A(3OH)-B(1OH, 1OMe)	2'-Hydroxychalcone	Okanin 4-methyl ether
0.182	[2'-Hydroxychalcone]-A(3OH)-B(1OH, 1OMe)	2'-Hydroxychalcone	4,2',4',6'-Tetrahydroxy-3-methoxychalcone
0.182	[Isoflavanone]-A(1OH)-B(2OH, 1OMe)	Isoflavanone	7,2',3'-Trihydroxy-4'-methoxyisoflavanone
0.182	[Isoflavanone]-A(2OH)-B(1OH, 1OMe)	Isoflavanone	Ferreirin
0.182	[Isoflavanone]-A(2OH)-B(1OH, 1OMe)	Isoflavanone	Isoferreirin
0.167	[Dihydroflavonol (3-OMe)]-A(1OH)-B(2OH)	Dihydroflavonol	3-O-Methyl-2,3-trans-fustin
0.154	[Flavone]-A(3OH)-B(2OH)	Flavone	6-Hydroxyluteolin
0.154	[Flavone]-A(3OH)-B(2OH)	Flavone	Hypolaetin
0.154	[Flavone]-A(2OH)-B(3OH)	Flavone	Tricetin
0.154	[Flavone]-A(2OH)-B(3OH)	Flavone	Isoetin
0.154	[Flavanone]-A(2OH)-B(1OH, 1OMe)	Flavanone	Alysifolinone
0.154	[Flavanone]-A(2OH)-B(1OH, 1OMe)	Flavanone	Homoeriodictyol
0.154	[Flavanone]-A(2OH)-B(1OH, 1OMe)	Flavanone	Hesperetin
0.154	[Anthocyanidin]-A(2OH)-B(3OH)	Anthocyanidin	Delphinidin
0.154	[Anthocyanidin]-A(3OH)-B(2OH)	Anthocyanidin	6-Hydroxycyanidin
0.143	[Isoflavone]-A(3OH)-B(2OH)	Isoflavone	5,7,8,2',4'-Pentahydroxyisoflavone
0.125	[Flavan 3-ol]-A(1OH, 1OMe)-B(1OMe)	Flavan 3-ol	Afzelechin 5,4'-dimethyl ether
0.111	[Dihydroflavonol (3-OMe)]-A(2OH)-B(1OH)	Dihydroflavonol	Aromadendrin 3-methyl ether
0.105	[Flavonol]-A(2OH)-B(2OH)	Flavonol	3,5,7,2',5'-Pentahydroxyflavone
0.105	[Flavonol]-A(2OH)-B(2OH)	Flavonol	Viscidulin I
0.100	[Flavonol]-A(3OH)-B(1OH)	Flavonol	6-Hydroxykaempferol
0.100	[Flavonol]-A(3OH)-B(1OH)	Flavonol	Herbacetin
0.100	[Flavonol]-A(2OH)-B(2OH)	Flavonol	Rhynchosin
0.100	[Flavonol]-A(2OH)-B(2OH)	Flavonol	Melanoxetin
0.100	[Flavonol]-A(2OH)-B(2OH)	Flavonol	Quercetin
0.100	[Flavonol]-A(2OH)-B(2OH)	Flavonol	Morin
0.100	[Flavonol]-A(1OH)-B(3OH)	Flavonol	Robinetin
0.100	[Flavonol]-A(1OH)-B(3OH)	Flavonol	3,7,2',3',4'-Pentahydroxyflavone
0.083	[2'-Hydroxychalcone]-A(2OH, 1OMe)-B(2OH)	2'-Hydroxychalcone	Lanceoletin
0.071	[Chalcone]-A(2OH)-B(2OH, 1OMe)	Chalcone	3,4,3',4'-Tetrahydroxy-2-methoxychalcone
0.071	[Flavanone]-A(3OH, 1OMe)-B(none)	Flavanone	Oresbiusin
0.071	[Flavanone]-A(2OH, 1OMe)-B(1OH)	Flavanone	5,7,4'-Trihydroxy-6-methoxyflavanone
0.071	[Flavanone]-A(2OH, 1OMe)-B(1OH)	Flavanone	5,8,2'-Trihydroxy-7-methoxyflavanone
0.071	[Flavanone]-A(2OH, 1OMe)-B(1OH)	Flavanone	5,7,4'-Trihydroxy-8-methoxyflavanone
0.071	[Flavanone]-A(1OH, 1OMe)-B(2OH)	Flavanone	8-Methoxybutin
0.071	[Flavanone]-A(1OH, 1OMe)-B(2OH)	Flavanone	7,2',6'-Trihydroxy-5-methoxyflavanone
0.071	[Flavanone]-A(1OH, 1OMe)-B(2OH)	Flavanone	Scutamoenin
0.071	[Flavanone]-A(1OH, 1OMe)-B(2OH)	Flavanone	5,2',3'-Trihydroxy-7-methoxyflavanone
0.071	[Flavanone]-A(1OH, 1OMe)-B(2OH)	Flavanone	Eriodictyol 5-methyl ether
0.071	[Flavanone]-A(1OH, 1OMe)-B(2OH)	Flavanone	Sternbin
0.071	[Flavanone]-A(1OH, 1OMe)-B(2OH)	Flavanone	Artocarpanone
0.071	[Flavanone]-A(3OH)-B(1OMe)	Flavanone	4'-O-Methylcarthamidin
0.071	[Flavanone]-A(3OH)-B(1OMe)	Flavanone	5,7,8-Trihydroxy-4'-methoxyflavanone
0.000	[Isoflavan]-A(1OH, 1OMe)-B(1OH, 1OMe)	Isoflavan	5-Methoxyvestitol
0.000	[Isoflavan]-A(2OMe)-B(2OH)	Isoflavan	Lotisoflavan
0.000	[Isoflavan]-A(1OH)-B(1OH, 2OMe)	Isoflavan	Sphaerosin
0.000	[Isoflavan]-A(1OH)-B(1OH, 2OMe)	Isoflavan	4',7-Dihydroxy-2',3'-dimethoxyisoflavan (+-)
0.000	[Isoflavan]-A(1OH)-B(1OH, 2OMe)	Isoflavan	Mucronulatol
0.000	[Isoflavan]-A(1OH)-B(1OH, 2OMe)	Isoflavan	Isomucronulatol
0.000	[Isoflavan]-A(1OH)-B(1OH, 2OMe)	Isoflavan	Methoxyvestitol
0.000	[Dihydrochalcone]-A(1OH, 2OMe)-B(1OH)	Dihydrochalcone	Dihydroflavokawain C
0.000	[Dihydrochalcone]-A(1OH)-B(1OH, 2OMe)	Dihydrochalcone	2,4'-Dihydroxy-4,6-dimethoxydihydrochalcone
0.000	[Dihydrochalcone]-A(1OH)-B(1OH, 2OMe)	Dihydrochalcone	4,4'-Dihydroxy-2,6-dimethoxydihydrochalcone
0.000	[Dihydrochalcone]-A(2OH, 1OMe)-B(1OMe)	Dihydrochalcone	Lusianin
0.000	[Dihydrochalcone]-A(2OH, 1OMe)-B(1OMe)	Dihydrochalcone	Calomelanone
0.000	[Dihydrochalcone]-A(2OH, 1OMe)-B(1OMe)	Dihydrochalcone	2',4'-Dihydroxy-4,6'-dimethoxydihydrochalcone
0.000	[Dihydrochalcone]-A(2OH, 2OMe)-B(none)	Dihydrochalcone	Dihydropashanone
0.000	[Dihydrochalcone]-A(2OH, 2OMe)-B(none)	Dihydrochalcone	2',4'-Dihydroxy-3',6'-dimethoxydihydrochalcone
0.000	[Dihydrochalcone]-A(2OH, 2OMe)-B(none)	Dihydrochalcone	2',3'-Dihydroxy-4',6'-dimethoxydihydrochalcone
0.000	[Aurone]-A(2OH)-B(3OH)	Aurone	Bracteatin
0.000	[Auronol]-A(1OH)-B(1OH, 1OMe)	Auronol	2,6,3'-Trihydroxy-4'-methoxy-2-benzylcoumaranone
0.000	[Auronol]-A(1OH, 1OMe)-B(1OH)	Auronol	Carpusin
0.000	[Dihydrochalcone]-A(2OH, 1OMe, 1Methyl)-B(1OH)	Dihydrochalcone	4,2',6'-Trihydroxy-4'-methoxy-3'-methyldihydrochalcone
0.000	[Dihydrochalcone alpha-ol]-A(1OH, 1OMe)-B(1OMe)	Dihydrochalcone alpha-ol	Odoratol
0.000	[UBR-type derivative / 2'-Oxocyclohexa-4',6'-dienyl-type Dihydrochalcone]-A(3OH, 2Methyl)-B(none)	UBR-type derivative / 2'-Oxocyclohexa-4',6'-dienyl-type Dihydrochalcone	Ceratiolin
0.000	[Flavanone]-A(2OH, 1Methyl)-B(2OH)	Flavanone	5,7,3',5'-Tetrahydroxy-6-methylflavanone
0.000	[Flavanone]-A(2OH, 1Methyl)-B(2OH)	Flavanone	6-C-Methyleriodictylol
0.000	[Flavanone]-A(2OH)-B(2OH, 1Methyl)	Flavanone	5'-C-Methyleriodictylol
0.000	[Dihydroflavonol]-A(2OH, 1Methyl)-B(1OH)	Dihydroflavonol	6-Methylaromadendrin
0.000	[Flavan 4-ol]-A(2OH, 1Hydroxymethyl, 1Methyl)-B(none)	Flavan 4-ol	4,5,7-Trihydroxy-6-hydroxymethyl-8-methylflavan
0.000	[CCS-type derivative / [3,2']-Epoxymethanoflavan 4-ol]-A(1OH)-B(2OH)	CCS-type derivative / [3,2']-Epoxymethanoflavan 4-ol	Peltogynan-4-alpha-ol
0.000	[CCS-type derivative / [3,2']-Epoxymethanoflavan 4-ol]-A(1OH)-B(2OH)	CCS-type derivative / [3,2']-Epoxymethanoflavan 4-ol	Mopanan-4-alpha-ol
0.000	[Flavan]-A(2OH)-B(2OMe)	Flavan	Diffutidin
0.000	[Flavan]-A(2OMe)-B(2OH)	Flavan	3',4'-Dihydroxy-5,7-dimethoxyflavan
0.000	[Pterocarpan-6a-ol]-A(1OH)-B(1OH, 1OMe)	Pterocarpan-6a-ol	6a,7-Dihydroxymedicarpin
0.000	[[3,2']-Methano-4-phenylchroman (3-OH)]-A(2OH)-B(2OH)	[3,2']-Methano-4-phenylchroman	Haematoxylin