Ojima:KOX00111p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Aminophylline

IDs and Links
MassBank	Aminophylline
CAS
Keio ID	A237+

Top 10 Similar Molecules of Aminophylline

Ranking	About scoring
A237+ Score:33.28 D183+ Score:20.82 T029+ Score:20.82 M042+ Score:15.95 T027+ Score:15.44 M030+ Score:9.71 M043+ Score:9.71 A103+ Score:6.23 P098+ Score:5.38 A203+ Score:5.38	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 C7H9N4O2:   A237+  T029+  D183+  T027+   Pages Related to Peak C5H6N3O:   A237+  M042+  M043+  T029+  D183+  P098+   Pages Related to Peak C4H3N3O:   A237+  M042+   Pages Related to Peak C4H6N3:   A237+  T029+  A203+  D183+  M030+  T027+   Pages Related to Peak C3H3N2O:   A237+  A103+   Pages Related to Peak C3H5N2:   A133+  A237+  C033+  C119+  D055+  H014+  M042+  M043+  T029+  Z001+  C028+  D183+  H025+  I046+  M030+  P084+  P095+  T027+  T123+

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。

KOX00111p	181 C7H9N4O2	124 C5H6N3O	109 C4H3N3O	96 C4H6N3	83 C3H3N2O	69 C3H5N2
181 C7H9N4O2
124 C5H6N3O	C2H3NO
109 C4H3N3O	C3H6NO	CH3
96 C4H6N3	C3H3NO2	CO
83 C3H3N2O	C4H6N2O	C2H3N	CN
69 C3H5N2	C4H4N2O2	C2HNO		CHN

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