Ojima:KOX00643p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Aniline

IDs and Links
MassBank	Aniline
CAS	62-53-3
Keio ID	A054+

Top 10 Similar Molecules of Aniline

Ranking	About scoring
N044+ Score:9.36 T060+ Score:9.36 P079+ Score:9.36 N016+ Score:9.36 M172+ Score:9.36 D180+ Score:9.36 D087+ Score:9.36 D032+ Score:9.36 C172+ Score:9.36 B011+ Score:9.36	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。

KOX00643p	94 C6H8N	77 C6H5	51 C4H3	39 C3H3
94 C6H8N
77 C6H5	H3N
51 C4H3	C2H5N	C2H2
39 C3H3	C3H5N	C3H2	C

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