Ojima:KNA00056p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Top 10 Similar Molecules of

Ranking	About scoring
M022+ Score:2.97 A204+ Score:2.97 D030+ Score:2.97 T122+ Score:2.97 T098+ Score:2.97 T061+ Score:2.97 T027+ Score:2.97 T024+ Score:2.97 T022+ Score:2.97 P192+ Score:2.97	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。

KNA00056p	136 C4H10NO2S	119 C4H7O2S	118 C4H8NOS	90 C3H8NS	56 C3H6N
136 C4H10NO2S
119 C4H7O2S	H3N
118 C4H8NOS	H2O
90 C3H8NS	CH2O2		CO
56 C3H6N	CH4O2S		CH2OS	H2S

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