Ojima:KOX00360n

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Isocitrate

IDs and Links
MassBank	Isocitrate
CAS	320-77-4
Keio ID	I001-

Top 10 Similar Molecules of Isocitrate

Ranking	About scoring
P067+ Score:9.06 M110+ Score:5.03 A052+ Score:5.03 T014+ Score:5.03 D173+ Score:5.03 C015+ Score:5.03 A021+ Score:5.03 A015+ Score:5.03 A011+ Score:5.03 A204+ Score:4.03	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 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 C3H5O2:   A011+  A015+  A021+  C015+  D173+  P067+  T014+  A052+  M110+

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。

KOX00360n	191 C6H7O7	129 C5H5O4	117 C4H5O4	111 C5H3O3	85 C4H5O2	73 C3H5O2	45 CHO2
191 C6H7O7
129 C5H5O4	CH2O3
117 C4H5O4	C2H2O3	C
111 C5H3O3	CH4O4	H2O
85 C4H5O2	C2H2O5	CO2	O2
73 C3H5O2	C3H2O5	C2O2	CO2		C
45 CHO2	C5H6O5	C4H4O2	C3H4O2	C4H2O	C3H4	C2H4

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