MassBank:KOX00681p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Betaine

IDs and Links
MassBank	Betaine
CAS	107-43-7
Keio ID	B047+

Top 10 Similar Molecules of Betaine

Ranking	About scoring
KOX00680p Score:12.3 KOX00343p Score:12.11 KOX00884p Score:9.31 KOX00709p Score:9.31 KOX00696p Score:9.31 KOX00464p Score:9.13 KOX00623p Score:8.52 KOX00079p Score:8.52 KOX00875p Score:6.57 KOX00856p Score:6.57	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
C5H12NO2 (118)	C3H9N (59)	a,-CH4,rad.
C5H12NO2 (118)	C3H8N (58)	a,-CH4
C5H12NO2 (118)	C3H6N (56)	a,-CH4

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。

KOX00681p	118 C5H12NO2	59 C3H9N	58 C3H8N	56 C3H6N
118 C5H12NO2
59 C3H9N	C2H3O2
58 C3H8N	C2H4O2	H
56 C3H6N	C2H6O2	H3	H2

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