ピーク情報

シロイヌナズナ　地上部

pos

Peak #11611 MN MID: SE200_S1_M90

m/z: 659.45398, RT: 94.83, 強度: 783554, ログ強度: 2.27, アダクト: [M+2(CH3OH)-2(H2O)+H]+, 共有数（同様のピークを含むサンプル数）: 1

DB検索結果: (4 names) 12-O-(2-Methylbutyryl)phorbol-13-dodecanoate;3beta,5beta,10beta,14beta-tetrahydroxy-19-norbufa-20,22-dienolide-3beta-yl-14-hydroxy-tetradecanoate;Charantoside I;4-O-Methyl-12-O-tetradecanoylphorbol 13...

DBごとのヒット数: ALL 4 KN 2 HM 1 LM 1

FlavonoidSearch最大スコア MS2: -, MS3: -

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
C37H58O8	630.41317	3.544	12-O-(2-Methylbutyryl)phorbol-13-dodecanoate	KNApSAcK: C00050629
C37H58O8	630.41317	3.544	3beta,5beta,10beta,14beta-tetrahydroxy-19-norbufa-20,22-dienolide-3beta-yl-14-hydroxy-tetradecanoate	LipidMAPS: LMST01020115
C37H58O8	630.41317	3.544	Charantoside I	KNApSAcK: C00054729
C37H58O8	630.41317	3.544	4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate	HMDB: HMDB0246554

MSnスペクトル情報

Level: 2, プリカーサーm/z: 659.45361

Splash: splash10-004i-0072039000-9b86ff40364e9b481ea9

m/z	Int.	NL	Rel.Int.
627.37	38816	32	1000
275.24	13654	384	351
595.46	12875	64	331
307.30	9053	352	233
247.18	6798	412	175
279.19	3406	380	87
599.43	3049	60	78
293.08	2895	366	74
229.20	2672	430	68
265.25	2601	394	67
471.52	2499	188	64
349.32	2084	310	53

Level: 3, プリカーサーm/z: 627.37451

Splash: splash10-0002-0020190000-62ab77d895bca092040f

m/z	Int.	NL	Rel.Int.
595.42	6980	32	1000
599.41	6006	28	860
275.28	3003	352	430
471.49	2043	156	292
585.32	1721	42	246
247.22	968	380	138
293.31	889	334	127
609.35	883	18	126
503.48	805	124	115
349.37	700	278	100
257.13	448	370	64
581.33	445	46	63
577.42	357	50	51
567.46	355	60	50

Score	Symbolized Name	MSMS-Category	MSMS-Aglycone
0.000	[Flavone]-A(2OH, 2(C-Glu))-B(3OH)	Flavone	6,8-Di-C-glucopyranosyltricetin
0.000	[Flavone]-A(2OH, 1((O-<2,4,5-Trihydroxycinnamoyl>)-C-Glu))-B(2OH)	Flavone	Isoorientin 2''-(2,4,5-dihydroxycinnamante)

Level: 3, プリカーサーm/z: 275.24023

Splash: splash10-0a4i-0970000000-0350521f63c8da5069f3

m/z	Int.	NL	Rel.Int.
257.25	1848	18	1000
133.06	696	142	376
239.07	636	36	344
229.19	564	46	305
173.22	451	102	244
247.27	431	28	233
147.14	397	128	214
159.08	383	116	207
118.90	344	156	186
135.07	315	140	170
145.03	310	130	167
131.07	299	144	161
157.01	267	118	144
104.90	264	170	143
201.12	259	74	140
163.14	258	112	139
149.10	255	126	138
81.13	243	194	131
213.30	220	62	119
155.13	214	120	115

Score	Symbolized Name	MSMS-Category	MSMS-Aglycone
0.042	[Flavan 3-ol]-A(2OH)-B(1OH)	Flavan 3-ol	Afzelechin
0.042	[Flavan 3-ol]-A(1OH)-B(2OH)	Flavan 3-ol	Fisetinidol
0.000	[Dihydrochalcone]-A(3OH)-B(1OH)	Dihydrochalcone	Phloretin
0.000	[Auronol]-A(none)-B(1Cl)	Auronol	4'-Chloro-2-hydroxyaurone
0.000	[Dihydrochalcone alpha-ol]-A(2OH)-B(1OH)	Dihydrochalcone alpha-ol	4,2',4',alpha-Tetrahydroxydihydrochalcone
0.000	[Dihydrochalcone beta-ol]-A(2OH)-B(1OH)	Dihydrochalcone beta-ol	4,2',4',beta-Tetrahydroxydihydrochalcone
0.000	[Flavan 4-ol]-A(2OH)-B(1OH)	Flavan 4-ol	Apifero
0.000	[Flavan 3,4-diol]-A(1OH)-B(1OH)	Flavan 3,4-diol	3,4,7,4'-Tetrahydroxyflavan
0.000	[Flavan]-A(2OH)-B(2OH)	Flavan	5,7,3',4'-Tetrahydroxyflavan

関連ピーク情報

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	共有数
	94.82	677.46399	18.0100	2.35	[M+2(CH3OH)-H2O+H]+	(4 names) 12-O-(2-Methylbutyryl)phorbol-13-dodecanoate; 3beta,5beta,10beta,14beta-tetrahydroxy-19-norbufa-20,22-dienolide-3beta-yl-14-hydroxy-tetradecanoate; Charantoside I; 4-O-Methyl-12-O-tetradecanoylphorbol 13...	ALL 4 KN 2 HM 1 LM 1			1
11611	94.83	659.45398	0.0000	2.27	[M+2(CH3OH)-2(H2O)+H]+	(4 names) 12-O-(2-Methylbutyryl)phorbol-13-dodecanoate; 3beta,5beta,10beta,14beta-tetrahydroxy-19-norbufa-20,22-dienolide-3beta-yl-14-hydroxy-tetradecanoate; Charantoside I; 4-O-Methyl-12-O-tetradecanoylphorbol 13...	ALL 4 KN 2 HM 1 LM 1	MS2 MS3 x 2		1
	94.84	645.43783	-14.0162	2.90	[M+CH3OH-H2O+H]+	(4 names) 12-O-(2-Methylbutyryl)phorbol-13-dodecanoate; 3beta,5beta,10beta,14beta-tetrahydroxy-19-norbufa-20,22-dienolide-3beta-yl-14-hydroxy-tetradecanoate; Charantoside I; 4-O-Methyl-12-O-tetradecanoylphorbol 13...	ALL 4 KN 2 HM 1 LM 1	MS2 MS3 x 2		1
	94.83	627.42730	-32.0267	2.59	[M+CH3OH-2(H2O)+H]+, [M+H]+	(4 names) 12-O-(2-Methylbutyryl)phorbol-13-dodecanoate; 3beta,5beta,10beta,14beta-tetrahydroxy-19-norbufa-20,22-dienolide-3beta-yl-14-hydroxy-tetradecanoate; Charantoside I; 4-O-Methyl-12-O-tetradecanoylphorbol 13...	ALL 4 KN 2 HM 1 LM 1	MS2 MS3 x 2	0.026	1
	94.84	613.41178	-46.0422	2.08	[M+H]+, [M-H2O+H]+			MS2 MS3 x 2	0.105	1
	94.83	595.40163	-64.0523	1.63	[M-2(H2O)+H]+	(4 names) 12-O-(2-Methylbutyryl)phorbol-13-dodecanoate; 3beta,5beta,10beta,14beta-tetrahydroxy-19-norbufa-20,22-dienolide-3beta-yl-14-hydroxy-tetradecanoate; Charantoside I; 4-O-Methyl-12-O-tetradecanoylphorbol 13...	ALL 4 KN 2 HM 1 LM 1	MS2		2

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MSnスペクトル情報

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