Ojima:PR100414p

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
A237+ Score:28.76 D183+ Score:24.68 T029+ Score:20.82 T027+ Score:19.51 M030+ Score:17.65 M043+ Score:17.65 M042+ Score:17.65 H014+ Score:12.27 P098+ Score:10.92 G039+ Score:9.4	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

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 C4H5N2O:   A196+  B020+  F025+  G039+  P098+   Pages Related to Peak C4H6N3:   A237+  T029+  A203+  D183+  M030+  T027+   Pages Related to Peak C3H5N2:   A133+  A237+  C033+  C119+  D055+  H014+  M042+  M043+  T029+  Z001+  C028+  D183+  H025+  I046+  M030+  P084+  P095+  T027+  T123+   Pages Related to Peak C3H3N2:   A007+  A071+  A136+  A237+  C119+  D055+  F014+  H014+  M035+  M042+  M043+  M054+  M074+  M104+  Z002+  C028+  D067+  D069+  D082+  M030+  M110+  M124+  P049+  P081+  T027+   Pages Related to Peak C2H3N2:   A071+  A133+  A136+  A237+  C034+  C208+  E015+  G015+  G032+  H014+  H073+  M035+  M042+  M043+  M074+  M104+  O009+  Z002+  A104+  A225+  B026+  D082+  D183+  G039+  I063+  M030+  M032+  M051+  M110+  V020+  X012+

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。

PR100414p	181 C7H9N4O2	124 C5H6N3O	97 C4H5N2O	96 C4H6N3	69 C3H5N2	67 C3H3N2	55 C2H3N2
181 C7H9N4O2
124 C5H6N3O	C2H3NO
97 C4H5N2O	C3H4N2O	CHN
96 C4H6N3	C3H3NO2	CO
69 C3H5N2	C4H4N2O2	C2HNO	CO	CHN
67 C3H3N2	C4H6N2O2	C2H3NO	CH2O	CH3N	H2
55 C2H3N2	C5H6N2O2	C3H3NO	C2H2O	C2H3N	CH2	C

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