Ojima:PR100940n

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Esculin

IDs and Links
MassBank	Esculin
CAS	531-75-9
Keio ID

Top 10 Similar Molecules of Esculin

Ranking	About scoring
B026+ Score:5.94 B009+ Score:5.94 X004+ Score:5.94 N044+ Score:4.07 T031+ Score:4.07 S041+ Score:4.07 N016+ Score:4.07 M103+ Score:4.07 M101+ Score:4.07 K005+ Score:4.07	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 C7H5O:   X004+  B009+  B026+   Pages Related to Peak C7H5:   C063+  E033+  H027+  H029+  I022+  I025+  I030+  I038+  M037+  M040+  M053+  M078+  T003+  T054+  A035+  A036+  D178+  D180+  K005+  M101+  M103+  N016+  S041+  T031+  N044+

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。

PR100940n	339 C15H15O9	177 C9H5O4	133 C8H5O2	105 C7H5O	89 C7H5
339 C15H15O9
177 C9H5O4	C6H10O5
133 C8H5O2	C7H10O7	CO2
105 C7H5O	C8H10O8	C2O3	CO
89 C7H5	C8H10O9	C2O4	CO2	O

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