Ojima:KOX00060n

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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4-Acetylbutyrate

IDs and Links
MassBank	4-Acetylbutyrate
CAS	3128-06-1
Keio ID	A092-

Top 10 Similar Molecules of 4-Acetylbutyrate

Ranking	About scoring
S049+ Score:14.34 D083+ Score:9.98 A059+ Score:9.98 M011+ Score:9.57 A143+ Score:8.8 E015+ Score:5.94 A155+ Score:5.53 A064+ Score:5.53 F034+ Score:5.53 G030+ Score:4.76	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 C6H9O3:   F034+  S049+  A064+  M011+  A155+   Pages Related to Peak C4H5O2:   A007+  A031+  A059+  E005+  G003+  G005+  G019+  G020+  G043+  G061+  G065+  M067+  M080+  P067+  S049+  A143+  C041+  D038+  D083+  E056+  G046+  G051+  M011+  M081+  M082+  A204+   Pages Related to Peak C3H3O2:   A059+  E015+  D083+   Pages Related to Peak C3H5O:   C119+  S049+  T010+  T020+  A046+  A143+  A194+  D183+  M025+  S044+  U006+  G030+

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。

KOX00060n	129 C6H9O3	85 C4H5O2	71 C3H3O2	59 C2H3O2	57 C3H5O	41 C2HO
129 C6H9O3
85 C4H5O2	C2H4O
71 C3H3O2	C3H6O	CH2
59 C2H3O2	C4H6O	C2H2	C
57 C3H5O	C3H4O2	CO
41 C2HO	C4H8O2	C2H4O	CH2O	H2O	CH4

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