Ojima:KOX00712p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Dimethyl malate

IDs and Links
MassBank	Dimethyl malate
CAS
Keio ID	D083+

Top 10 Similar Molecules of Dimethyl malate

Ranking	About scoring
D083+ Score:43.32 A059+ Score:32.53 M081+ Score:20.76 G051+ Score:20.76 G046+ Score:19.21 G019+ Score:15.92 D061+ Score:15.58 A204+ Score:14.7 M080+ Score:14.7 F013+ Score:9.63	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 C6H11O5:   M080+  D083+  G046+  G051+  M081+   Pages Related to Peak C5H7O4:   A059+  G019+  D083+   Pages Related to Peak C5H5O3:   A059+  G019+  D083+   Pages Related to Peak C4H11O3:   D061+  G051+  M081+   Pages Related to Peak C4H7O3:   A007+  A059+  C041+  D083+  A204+   Pages Related to Peak C4H9O2:   H064+  D061+  D083+  F013+  G046+  G051+  M081+   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 C2H5O2:   A021+  A059+  M080+  P067+  S049+  D083+  M011+  A204+   Pages Related to Peak C4H9:   D128+  G020+  G117+  L016+  N018+  P113+  T112+  V001+  Z002+  B010+  D038+  D061+  F013+  G046+  O007+  P157+  T126+  I064+

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。

KOX00712p	163 C6H11O5	131 C5H7O4	113 C5H5O3	107 C4H11O3	103 C4H7O3	89 C4H9O2	85 C4H5O2	71 C3H3O2	61 C2H5O2	57 C4H9
163 C6H11O5
131 C5H7O4	CH4O
113 C5H5O3	CH6O2	H2O
107 C4H11O3	C2O2
103 C4H7O3	C2H4O2	CO		H4
89 C4H9O2	C2H2O3			H2O
85 C4H5O2	C2H6O3	CH2O2	CO	H6O	H2O	H4
71 C3H3O2	C3H8O3	C2H4O2	C2H2O	CH8O	CH4O	CH6	CH2
61 C2H5O2	C4H6O3	C3H2O2	C3O	C2H6O	C2H2O	C2H4	C2
57 C4H9	C2H2O5			H2O3		O2

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