Ojima:PR100745n

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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2-Isopropylmalic acid

IDs and Links
MassBank	2-Isopropylmalic acid
CAS	3237-44-3
Keio ID

Top 10 Similar Molecules of 2-Isopropylmalic acid

Ranking	About scoring
H073+ Score:6.63 G043+ Score:6.23 A191+ Score:6.23 G006+ Score:5.94 G018+ Score:5.94 A007+ Score:5.94 O016+ Score:5.53 D106+ Score:5.53 P032+ Score:5.53 D064+ Score:5.53	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 C7H9O4:   A191+  G043+   Pages Related to Peak C5H7O3:   A007+  G018+  G006+   Pages Related to Peak C6H9O2:   A050+  D064+  P032+  D106+  O016+   Pages Related to Peak C5H9O:   H073+

Annotations

Precursor	Product	Comments
(0)	(0)	KOX00383

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。

PR100745n	175 C7H11O5	157 C7H9O4	131 C6H11O3	115 C5H7O3	113 C6H9O2	85 C5H9O
175 C7H11O5
157 C7H9O4	H2O
131 C6H11O3	CO2
115 C5H7O3	C2H4O2	C2H2O	CH4
113 C6H9O2	CH2O3	CO2	H2O
85 C5H9O	C2H2O4	C2O3	CH2O2		CO

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