MassBank:KOX00377p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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3-Indolebutyrate

IDs and Links
MassBank	3-Indolebutyrate
CAS	133-32-4
Keio ID	I025+

Top 10 Similar Molecules of 3-Indolebutyrate

Ranking	About scoring
KOX00879p Score:43.8 KOX00797p Score:43.8 KOX00604p Score:38.67 KOX00424p Score:35.78 KOX00325p Score:34.25 KOX00582p Score:31.78 KOX00866p Score:31.38 KOX00798p Score:29.11 KOX00433p Score:27.5 KOX00811p Score:25.81	The similarity score between two molecules is defined as the sum of Shannon entropy of ionic formulas shared by the molecules: $\textstyle - \sum_{p\in shared} \log(\mbox{frequency}(p))$ 代謝物間の類似度スコアは、それらのスペクトルで共有される（アノテートされた）イオン式のシャノン情報量の総和です。

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Annotations

Precursor	Product	Comments
C12H14NO2 (204)	C12H12NO (186)	c
C12H14NO2 (204)	C11H12N (158)	d
C12H14NO2 (204)	C10H10N (144)	f
C12H14NO2 (204)	C10H9N (143)	f,rad.
C12H14NO2 (204)	C9H8N (130)	a
C12H14NO2 (204)	C8H8N (118)	e
C12H14NO2 (204)	C8H7N (117)	e,rad.
C12H14NO2 (204)	C6H5 (77)	g
C12H12NO (186)	C12H10N (168)	IT
C12H12NO (186)	C12H9N* (167)	ITinc
C12H12NO (186)	C11H12N (158)	IT
C12H12NO (186)	C10H10N (144)	IT
C12H12NO (186)	C10H9N (143)	IT
C12H12NO (186)	C9H8N (130)	IT
C12H12NO (186)	C8H8N (118)	IT

Precursor-Product Relationship

About the PP Table (行列表示について)
The matrix is viewed columnwise. The topmost precursor ion in bold face produces the product ions beneath it. Each formula in matrix cells corresponds to the neutral loss. Blackout cells indicate products that cannot be derived, and orange cells indicate a structurally plausible link produced by cleaving a single chemical bond (in cases of ring-opening, two bonds).	行列は列方向に見ます。最上段太字の前駆イオン(precursor ion)が直下の生成イオン群(product ions)になると解釈します。 行列要素に書かれている組成式はニュートラルロスです。黒は前駆イオンから生成しえない関係、オレンジは分子構造における共有結合1本の切断（開環の場合は2本）で生じる関係を意味します。

KOX00377p	204 C12H14NO2	186 C12H12NO	168 C12H10N	167 C12H9N	158 C11H12N	144 C10H10N	143 C10H9N	130 C9H8N	118 C8H8N	117 C8H7N	115 C9H7	103 C8H7	91 C7H7	89 C7H5	77 C6H5	65 C5H5	55 C3H3O
204 C12H14NO2
186 C12H12NO	H2O
168 C12H10N	H4O2	H2O
167 C12H9N	H5O2	H3O	H
158 C11H12N	CH2O2	CO
144 C10H10N	C2H4O2	C2H2O	C2		CH2
143 C10H9N	C2H5O2	C2H3O	C2H	C2	CH3	H
130 C9H8N	C3H6O2	C3H4O	C3H2	C3H	C2H4	CH2	CH
118 C8H8N	C4H6O2	C4H4O	C4H2	C4H	C3H4	C2H2	C2H	C
117 C8H7N	C4H7O2	C4H5O	C4H3	C4H2	C3H5	C2H3	C2H2	CH	H
115 C9H7	C3H7NO2	C3H5NO	C3H3N	C3H2N	C2H5N	CH3N	CH2N	HN
103 C8H7	C4H7NO2	C4H5NO	C4H3N	C4H2N	C3H5N	C2H3N	C2H2N	CHN	HN	N	C
91 C7H7	C5H7NO2	C5H5NO	C5H3N	C5H2N	C4H5N	C3H3N	C3H2N	C2HN	CHN	CN	C2	C
89 C7H5	C5H9NO2	C5H7NO	C5H5N	C5H4N	C4H7N	C3H5N	C3H4N	C2H3N	CH3N	CH2N	C2H2	CH2	H2
77 C6H5	C6H9NO2	C6H7NO	C6H5N	C6H4N	C5H7N	C4H5N	C4H4N	C3H3N	C2H3N	C2H2N	C3H2	C2H2	CH2	C
65 C5H5	C7H9NO2	C7H7NO	C7H5N	C7H4N	C6H7N	C5H5N	C5H4N	C4H3N	C3H3N	C3H2N	C4H2	C3H2	C2H2	C2	C
55 C3H3O	C9H11NO	C9H9N

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