Ojima:KOX00681p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Betaine

IDs and Links
MassBank	Betaine
CAS	107-43-7
Keio ID	B047+

Top 10 Similar Molecules of Betaine

Ranking	About scoring
B047+ Score:14.49 T051+ Score:9.1 D075+ Score:9.1 C220+ Score:9.1 B044+ Score:9.1 N009+ Score:8.95 H064+ Score:8.95 V001+ Score:5.38 A189+ Score:5.38 A135+ 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 C5H12NO2:   A135+  A189+  H064+  N009+  V001+  B047+   Pages Related to Peak C3H9N:   B044+  B047+  C220+  D075+  T051+   Pages Related to Peak C3H8N:   A048+  A087+  A240+  B072+  D131+  H048+  H064+  I008+  N009+  A052+  A060+  A069+  A111+  A112+  A170+  A224+  B040+  B044+  B047+  B090+  C032+  C041+  C044+  C220+  D035+  D036+  D075+  H004+  H112+  I011+  I063+  L034+  M099+  M103+  P074+  P192+  S003+  S011+  T024+  T051+  V021+  H024+

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。

KOX00681p	118 C5H12NO2	59 C3H9N	58 C3H8N
118 C5H12NO2
59 C3H9N	C2H3O2
58 C3H8N	C2H4O2	H

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