Ojima:HC100300p

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。

HC100300p	321 C17H21O6	303 C17H19O5	285 C17H17O4	275 C16H19O4	207 C11H11O4	195 C10H11O4
321 C17H21O6
303 C17H19O5	H2O
285 C17H17O4	H4O2	H2O
275 C16H19O4	CH2O2	CO
207 C11H11O4	C6H10O2	C6H8O	C6H6	C5H8
195 C10H11O4	C7H10O2	C7H8O	C7H6	C6H8	C

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