Ojima:PR100110p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Caffeic acid

IDs and Links
MassBank	Caffeic acid
CAS	501-16-6
Keio ID

Top 10 Similar Molecules of Caffeic acid

Ranking	About scoring
C063+ Score:28.31 E033+ Score:11.86 T126+ Score:7.79 N028+ Score:7.79 N044+ Score:6.73 T031+ Score:6.73 S041+ Score:6.73 N016+ Score:6.73 M101+ Score:6.73 K005+ Score:6.73	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 C9H7O3:   C063+  I050+   Pages Related to Peak C9H5O2:   C063+  H050+   Pages Related to Peak C8H7O2:   C063+  E033+  A137+  N028+  P070+  T041+  T126+  V021+   Pages Related to Peak C8H5O:   C063+   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 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。

PR100110p	181 C9H9O4	163 C9H7O3	145 C9H5O2	135 C8H7O2	117 C8H5O	89 C7H5	77 C6H5	63 C5H3
181 C9H9O4
163 C9H7O3	H2O
145 C9H5O2	H4O2	H2O
135 C8H7O2	CH2O2	CO
117 C8H5O	CH4O3	CH2O2	CO	H2O
89 C7H5	C2H4O4	C2H2O3	C2O2	CH2O2	CO
77 C6H5	C3H4O4	C3H2O3	C3O2	C2H2O2	C2O	C
63 C5H3	C4H6O4	C4H4O3	C4H2O2	C3H4O2	C3H2O	C2H2	CH2

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