Ojima:KOX00114n

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All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Benzoate

IDs and Links
MassBank	Benzoate
CAS	65-85-0
Keio ID	B002-

Top 10 Similar Molecules of Benzoate

Ranking	About scoring
G062+ Score:6.23 A018+ Score:6.23 N044+ Score:2.65 A155+ Score:2.65 D030+ Score:2.65 T126+ Score:2.65 T060+ Score:2.65 T032+ Score:2.65 T031+ Score:2.65 T030+ Score:2.65	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。

KOX00114n	121 C7H5O2	92 C6H4O	77 C6H5	59 C2H3O2
121 C7H5O2
92 C6H4O	CHO
77 C6H5	CO2
59 C2H3O2	C5H2

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