Ojima:PR100870n

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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1,7-Dimethylxanthine

IDs and Links
MassBank	1,7-Dimethylxanthine
CAS	611-59-6
Keio ID

Top 10 Similar Molecules of 1,7-Dimethylxanthine

Ranking	About scoring
X012+ Score:6.63	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。

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Pages Related to Peak C4H2N3O:   X012+

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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。

PR100870n	179 C7H7N4O2	164 C6H4N4O2	122 C5H4N3O	108 C4H2N3O	107 C4HN3O
179 C7H7N4O2
164 C6H4N4O2	CH3
122 C5H4N3O	C2H3NO	CNO
108 C4H2N3O	C3H5NO	C2H2NO	CH2
107 C4HN3O	C3H6NO	C2H3NO	CH3	H

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