Ojima:PR100415p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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3-Methylxanthine

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

Top 10 Similar Molecules of 3-Methylxanthine

Ranking	About scoring
M043+ Score:19.95 M042+ Score:19.95 M030+ Score:19.66 D183+ Score:19.1 A237+ Score:19.1 T029+ Score:15.1 T027+ Score:13.71 M110+ Score:9.94 Z001+ Score:8.33 H014+ Score:8.33	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 C6H5N4O:   M042+  M043+   Pages Related to Peak C5H6N3O:   A237+  M042+  M043+  T029+  D183+  P098+   Pages Related to Peak C5H7N4:   M030+  M110+  T033+   Pages Related to Peak C4H6N3:   A237+  T029+  A203+  D183+  M030+  T027+   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+   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。

PR100415p	167 C6H7N4O2	149 C6H5N4O	124 C5H6N3O	123 C5H7N4	96 C4H6N3	94 C4H4N3	69 C3H5N2
167 C6H7N4O2
149 C6H5N4O	H2O
124 C5H6N3O	CHNO
123 C5H7N4	CO2
96 C4H6N3	C2HNO2		CO	CHN
94 C4H4N3	C2H3NO2	C2HNO	CH2O	CH3N	H2
69 C3H5N2	C3H2N2O2	C3N2O	C2HNO	C2H2N2	CHN

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