Ojima:PR100475p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Esculin

IDs and Links
MassBank	Esculin
CAS	531-75-9
Keio ID

Top 10 Similar Molecules of Esculin

Ranking	About scoring
E033+ Score:17.4 N028+ Score:13.33 G062+ Score:12.46 A018+ Score:12.46 C063+ Score:9.2 B026+ Score:8.6 B009+ Score:8.6 X004+ Score:8.6 M169+ Score:8.19 T002+ Score:8.19	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 C9H7O4:   A018+  G062+   Pages Related to Peak C8H7O3:   A018+  G062+   Pages Related to Peak C8H7O2:   C063+  E033+  A137+  N028+  P070+  T041+  T126+  V021+   Pages Related to Peak C7H7O2:   E033+  P113+  T002+  M169+  N028+   Pages Related to Peak C7H5O:   X004+  B009+  B026+   Pages Related to Peak C7H5:   C063+  E033+  H027+  H029+  I022+  I025+  I030+  I038+  M037+  M040+  M053+  M078+  T003+  T054+  A035+  A036+  D178+  D180+  K005+  M101+  M103+  N016+  S041+  T031+  N044+   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 C6H5:   A010+  A043+  A050+  A053+  A067+  A110+  A130+  B007+  B015+  B018+  B020+  D046+  D051+  D166+  E012+  E033+  H029+  H139+  I015+  I019+  I022+  I025+  I030+  I038+  M037+  M040+  M053+  M078+  M127+  N018+  P002+  P014+  P033+  P053+  P059+  P113+  S013+  T002+  T003+  T054+  T112+  X004+  A035+  A036+  A054+  A061+  A064+  A080+  B004+  B009+  B011+  B013+  B026+  C172+  D032+  D039+  D061+  D087+  D178+  D180+  D185+  E013+  F016+  G041+  H045+  I063+  I067+  K004+  K005+  L027+  L031+  M039+  M066+  M082+  M101+  M142+  M150+  M167+  M169+  M172+  N016+  N028+  N067+  O007+  P036+  P047+  P054+  P057+  P061+  P079+  Q001+  Q008+  S040+  S041+  S058+  T008+  T024+  T028+  T030+  T031+  T032+  T060+  T126+  D030+  A155+  N044+

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。

PR100475p	341 C15H17O9	179 C9H7O4	151 C8H7O3	135 C8H7O2	133 C8H5O2	123 C7H7O2	105 C7H5O	89 C7H5	85 C4H5O2	77 C6H5
341 C15H17O9
179 C9H7O4	C6H10O5
151 C8H7O3	C7H10O6	CO
135 C8H7O2	C7H10O7	CO2	O
133 C8H5O2	C7H12O7	CH2O2	H2O	H2
123 C7H7O2	C8H10O7	C2O2	CO	C
105 C7H5O	C8H12O8	C2H2O3	CH2O2	CH2O	CO	H2O
89 C7H5	C8H12O9	C2H2O4	CH2O3	CH2O2	CO2	H2O2	O
85 C4H5O2	C11H12O7	C5H2O2	C4H2O	C4H2	C4	C3H2
77 C6H5	C9H12O9	C3H2O4	C2H2O3	C2H2O2	C2O2	CH2O2	CO	C

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