Ojima:KOX00595n

総索引

分子リスト KOX PR PBX COX

イオン統計

前駆-生成イオン統計

中性脱離分子統計

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Theophylline

IDs and Links
MassBank	Theophylline
CAS	58-55-9
Keio ID	T029-

Top 10 Similar Molecules of Theophylline

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。

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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

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。

KOX00595n	179 C7H7N4O2	164 C6H4N4O2	135 C5HN3O2	122 C5H4N3O	107 C4HN3O	94 C4H4N3	79 C3HN3
179 C7H7N4O2
164 C6H4N4O2	CH3
135 C5HN3O2	C2H6N	CH3N
122 C5H4N3O	C2H3NO	CNO
107 C4HN3O	C3H6NO	C2H3NO	CO	CH3
94 C4H4N3	C3H3NO2	C2NO2		CO
79 C3HN3	C4H6NO2	C3H3NO2	C2O2	C2H3O	CO	CH3

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