Ojima:KOX00556n

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Shikimate

IDs and Links
MassBank	Shikimate
CAS	138-59-0
Keio ID	S012-

Top 10 Similar Molecules of Shikimate

Ranking	About scoring
M110+ Score:11.26 T014+ Score:11.26 A052+ Score:9.79 D173+ Score:9.79 C015+ Score:9.79 S041+ Score:7.9 P079+ Score:7.9 C047+ Score:7.9 A114+ Score:7.9 I025+ Score:7.64	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 C6H7O2:   I015+  S049+  M011+   Pages Related to Peak C5H7O2:   T014+  M110+   Pages Related to Peak C4H3O3:   F025+   Pages Related to Peak C6H5O:   D128+  H027+  T003+  A114+  C047+  K005+  N063+  P079+  S041+   Pages Related to Peak C3H5O2:   A011+  A015+  A021+  C015+  D173+  P067+  T014+  A052+  M110+   Pages Related to Peak C5H5:   A010+  A042+  A043+  A050+  A130+  A220+  B007+  B015+  B072+  C040+  D046+  D057+  D166+  E012+  E033+  F034+  G101+  H029+  H139+  I019+  I025+  M003+  M037+  M127+  N012+  P002+  P014+  P053+  P059+  P113+  S013+  S079+  T002+  T054+  U011+  X004+  Z003+  A061+  A068+  A114+  B011+  B013+  C047+  C170+  C172+  D032+  D044+  D087+  D122+  D178+  D180+  D185+  E008+  E013+  K004+  M013+  M039+  M063+  M066+  M071+  M101+  M150+  M167+  M172+  N016+  N028+  P035+  P047+  P056+  P061+  P079+  P183+  P190+  Q001+  S016+  S041+  S058+  T008+  T028+  T030+  T031+  T032+  T044+  T060+  N044+   Pages Related to Peak C3H3O:   A110+  A138+  C015+  C127+  D173+  G015+  G062+  I025+  O008+  P092+  A052+  M169+

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。

KOX00556n	173 C7H9O5	137 C7H5O3	111 C6H7O2	99 C5H7O2	99 C4H3O3	93 C6H5O	73 C3H5O2	65 C5H5	59 C2H3O2	55 C3H3O
173 C7H9O5
137 C7H5O3	H4O2
111 C6H7O2	CH2O3
99 C5H7O2	C2H2O3		C
99 C4H3O3	C3H6O2	C3H2
93 C6H5O	CH4O4	CO2	H2O
73 C3H5O2	C4H4O3	C4O	C3H2	C2H2
65 C5H5	C2H4O5	C2O3	CH2O2	H2O2		CO
59 C2H3O2	C5H6O3	C5H2O	C4H4	C3H4	C2O		CH2
55 C3H3O	C4H6O4	C4H2O2	C3H4O	C2H4O	CO2	C3H2	H2O

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