Ojima:KNA00769n

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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MassBank	[1]
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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。

KNA00769n	339 C6H13O12P2	321 C6H11O11P2	241 C6H10O8P	223 C6H8O7P	177 H3O7P2	97 H2O4P
339 C6H13O12P2
321 C6H11O11P2	H2O
241 C6H10O8P	H3O4P	HO3P
223 C6H8O7P	H5O5P	H3O4P	H2O
177 H3O7P2	C6H10O5	C6H8O4
97 H2O4P	C6H11O8P	C6H9O7P	C6H8O4	C6H6O3	HO3P

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