Ojima:KNA00594n

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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MassBank	[1]
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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。

KNA00594n	328 C10H11N5O6P	193 C5H6O6P	175 C5H4O5P	134 C5H4N5	107 C4H3N4	97 H2O4P
328 C10H11N5O6P
193 C5H6O6P	C5H5N5
175 C5H4O5P	C5H7N5O	H2O
134 C5H4N5	C5H7O6P
107 C4H3N4	C6H8NO6P			CHN
97 H2O4P	C10H9N5O2	C5H4O2	C5H2O

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