Ojima:KOX00557n

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Suberate

IDs and Links
MassBank	Suberate
CAS	505-48-6
Keio ID	S013-

Top 10 Similar Molecules of Suberate

Ranking	About scoring
S013+ Score:6.63 U011+ Score:5.94 A189+ Score:5.94 A135+ Score:5.94	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。

Links

Page list for each fragment
Pages Related to Peak C7H11O:   S013+   Pages Related to Peak C5H7O:   A135+  A189+  U011+

Annotations

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。

KOX00557n	173 C8H13O4	129 C7H13O2	111 C7H11O	83 C5H7O	69 C3HO2	59 C2H3O2
173 C8H13O4
129 C7H13O2	CO2
111 C7H11O	CH2O3	H2O
83 C5H7O	C3H6O3	C2H6O	C2H4
69 C3HO2	C5H12O2	C4H12
59 C2H3O2	C6H10O2	C5H10

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