Ojima:KOX00382n

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All Molecules KOX PR PBX COX

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Isethionate

IDs and Links
MassBank	Isethionate
CAS	107-36-8
Keio ID	I041-

Top 10 Similar Molecules of Isethionate

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。

KOX00382n	125 C2H5O4S	107 C2H3O3S	95 CH3O3S	80 O3S
125 C2H5O4S
107 C2H3O3S	H2O
95 CH3O3S	CH2O	C
80 O3S	C2H5O	C2H3	CH3

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