Ojima:KOX00008p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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D-Ala

IDs and Links
MassBank	D-Ala
CAS	338-69-2
Keio ID	A011+

Top 10 Similar Molecules of D-Ala

Ranking	About scoring
A015+ Score:18.93 A011+ Score:18.93 A021+ Score:13.9 A155+ Score:9.79 S014+ Score:9.79 A052+ Score:9.13 D173+ Score:9.13 C008+ Score:8.87 A197+ Score:8.87 P032+ Score:8.87	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 C3H8NO2:   A011+  A015+  A021+  A138+  P032+  S014+  A194+  A197+  C008+  G039+  P084+  A155+   Pages Related to Peak C3H5O2:   A011+  A015+  A021+  C015+  D173+  P067+  T014+  A052+  M110+   Pages Related to Peak C3H6NO:   A011+  A015+  A021+  A138+  C034+  C094+  D173+  E005+  G061+  G065+  P032+  A051+  A052+  A111+  A197+  C008+  D122+  G046+  G051+  L047+  M081+  N063+  P177+  S044+   Pages Related to Peak C2H6N:   A011+  A015+  S014+  T004+  E023+  M034+  T021+  T030+  A155+

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。

KOX00008p	90 C3H8NO2	73 C3H5O2	72 C3H6NO	44 C2H6N
90 C3H8NO2
73 C3H5O2	H3N
72 C3H6NO	H2O
44 C2H6N	CH2O2		CO

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