MassBank:KOX00644p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Acetylcholine

IDs and Links
MassBank	Acetylcholine
CAS	51-84-3
Keio ID	A060+

Top 10 Similar Molecules of Acetylcholine

Ranking	About scoring
KOX00696p Score:20.74 KOX00039p Score:14.11 KOX00838p Score:12.92 KOX00688p Score:12.92 KOX00741p Score:9.32 KOX00686p Score:8.72 KOX00856p Score:7.78 KOX00771p Score:7.78 KOX00685p Score:7.78 KOX00679p Score:7.78	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
C7H16NO2 (146)	C4H7O2 (87)	a
C7H16NO2 (146)	C5H12N (86)	d
C7H16NO2 (146)	C3H10N (60)	b
C7H16NO2 (146)	C3H8N (58)	b
C7H16NO2 (146)	C2H3O (43)	c

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。

KOX00644p	146 C7H16NO2	87 C4H7O2	86 C5H12N	60 C3H10N	58 C3H8N	43 C2H3O
146 C7H16NO2
87 C4H7O2	C3H9N
86 C5H12N	C2H4O2
60 C3H10N	C4H6O2		C2H2
58 C3H8N	C4H8O2		C2H4	H2
43 C2H3O	C5H13NO	C2H4O

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