Ojima:PR100871n

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

Help

3-Methylxanthine

IDs and Links
MassBank	3-Methylxanthine
CAS	1076-22-8
Keio ID

Top 10 Similar Molecules of 3-Methylxanthine

[show] Ranking	About scoring
T027+ Score:4 P081+ Score:4 P049+ Score:4 M110+ Score:4 M051+ Score:4 M030+ Score:4 D183+ Score:4 D082+ Score:4 D069+ Score:4 D067+ Score:4	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

[show] Page list for each fragment
Pages Related to Peak C4H4N3:   A007+  A071+  A237+  C033+  C119+  D055+  F014+  H014+  M035+  M042+  M043+  M054+  M074+  M104+  P075+  Z001+  Z002+  D067+  D069+  D082+  D183+  M030+  M051+  M110+  P049+  P081+  T027+

Annotations

Precursor-Product Relationship

[show] 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。

[hide] PR100871n	165 C6H5N4O2	150 C5H2N4O2	149 C5HN4O2	122 C5H4N3O	94 C4H4N3
165 C6H5N4O2
150 C5H2N4O2	CH3
149 C5HN4O2	CH4	H
122 C5H4N3O	CHNO
94 C4H4N3	C2HNO2			CO

(pos/neg)<<First Page   (pos/neg)<Previous Page

Next Page>(pos/neg)   Last Page>>(pos/neg)