Ojima:PR100830n

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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3-Hydroxy-3-methylglutarate

IDs and Links
MassBank	3-Hydroxy-3-methylglutarate
CAS	503-49-1
Keio ID

Top 10 Similar Molecules of 3-Hydroxy-3-methylglutarate

Ranking	About scoring
D173+ Score:6.63 M110+ Score:6.23 T014+ Score:6.23 G030+ Score:4.76 U006+ Score:4.76 S044+ Score:4.76 M025+ Score:4.76 D183+ Score:4.76 A194+ Score:4.76 A143+ Score:4.76	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 C4H5O3:   D173+   Pages Related to Peak C5H7O2:   T014+  M110+   Pages Related to Peak C3H5O:   C119+  S049+  T010+  T020+  A046+  A143+  A194+  D183+  M025+  S044+  U006+  G030+

Annotations

Precursor	Product	Comments
(0)	(0)	KOX00351

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。

PR100830n	161 C6H9O5	101 C4H5O3	99 C5H7O2	57 C3H5O
161 C6H9O5
101 C4H5O3	C2H4O2
99 C5H7O2	CH2O3
57 C3H5O	C3H4O4	CO2	C2H2O

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