Ojima:KNA00552n

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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MassBank	[1]
CAS
Keio ID

Top 10 Similar Molecules of

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。

KNA00552n	191 C6H7O7	173 C6H5O6	155 C6H3O5	129 C5H5O4	111 C5H3O3	87 C3H3O3
191 C6H7O7
173 C6H5O6	H2O
155 C6H3O5	H4O2	H2O
129 C5H5O4	CH2O3	CO2
111 C5H3O3	CH4O4	CH2O3	CO2	H2O
87 C3H3O3	C3H4O4	C3H2O3	C3O2	C2H2O	C2

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