Ojima:KOX00404n

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Malate

IDs and Links
MassBank	Malate
CAS	97-67-6
Keio ID	M002-

Top 10 Similar Molecules of Malate

Ranking	About scoring
E015+ Score:12.18 P028+ Score:6.23 D083+ Score:5.94 A059+ 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 C3H5O3:   E015+  P028+   Pages Related to Peak C3H3O2:   A059+  E015+  D083+

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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。

KOX00404n	133 C4H5O5	115 C4H3O4	89 C3H5O3	87 C3H3O3	71 C3H3O2	59 C2H3O2	45 CHO2
133 C4H5O5
115 C4H3O4	H2O
89 C3H5O3	CO2
87 C3H3O3	CH2O2	CO	H2
71 C3H3O2	CH2O3	CO2	H2O	O
59 C2H3O2	C2H2O3	C2O2	CH2O	CO	C
45 CHO2	C3H4O3	C3H2O2	C2H4O	C2H2O	C2H2	CH2

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