Ojima:KOX00202n

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Diflunisal

IDs and Links
MassBank	Diflunisal
CAS	22494-42-4
Keio ID	D058-

Top 10 Similar Molecules of Diflunisal

Ranking	About scoring
	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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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。

KOX00202n	249 C13H7F2O3	205 C12H7F2O	162 C10H4F2	92 C6H4O
249 C13H7F2O3
205 C12H7F2O	CO2
162 C10H4F2	C3H3O3	C2H3O
92 C6H4O	C7H3F2O2	C6H3F2

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