Ojima:KOX00089n

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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N-Acetylleucine

IDs and Links
MassBank	N-Acetylleucine
CAS	1188-21-2
Keio ID	A145-

Top 10 Similar Molecules of N-Acetylleucine

Ranking	About scoring
M024+ Score:10.38 C043+ Score:10.38 A166+ Score:5.94 D037+ Score:5.94 E015+ Score:5.94 B018+ Score:5.94 D106+ Score:5.13 P048+ Score:5.13 L004+ Score:5.13 H073+ Score:5.13	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 C8H14NO3:   B018+  E015+  C043+   Pages Related to Peak C6H12NO2:   A050+  A127+  A174+  D064+  H073+  L004+  P048+  D106+   Pages Related to Peak C5H8N:   A135+  A140+  H064+  P067+  A069+  A080+  A197+  C043+  H045+  M024+  N016+  P054+  S040+  T024+  T061+  D030+  M022+   Pages Related to Peak C4H4N:   A073+  H002+  H015+  I066+  N012+  U011+  D183+  M063+  P035+   Pages Related to Peak C2H4NO:   D037+  M024+  A166+

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。

KOX00089n	172 C8H14NO3	130 C6H12NO2	82 C5H8N	66 C4H4N	58 C2H4NO
172 C8H14NO3
130 C6H12NO2	C2H2O
82 C5H8N	C3H6O3	CH4O2
66 C4H4N	C4H10O3	C2H8O2	CH4
58 C2H4NO	C6H10O2	C4H8O

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