Ojima:KOX00190n

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Dihydrocafeate

IDs and Links
MassBank	Dihydrocafeate
CAS	1078-61-1
Keio ID	D047-

Top 10 Similar Molecules of Dihydrocafeate

Ranking	About scoring
N028+ Score:11.08 E033+ Score:9.21 C063+ Score:9.21 S041+ Score:9.1 K005+ Score:9.1 T003+ Score:9.1 H027+ Score:9.1 G062+ Score:6.23 A018+ Score:6.23 F008+ Score:5.94	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 C8H9O2:   D046+  D185+  E013+  M169+  T032+   Pages Related to Peak C8H7O2:   C063+  E033+  A137+  N028+  P070+  T041+  T126+  V021+   Pages Related to Peak C7H5O2:   A018+  G062+   Pages Related to Peak C6H5O2:   A191+  F008+  N028+   Pages Related to Peak C6H5O:   D128+  H027+  T003+  A114+  C047+  K005+  N063+  P079+  S041+   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+

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。

KOX00190n	181 C9H9O4	137 C8H9O2	135 C8H7O2	122 C7H6O2	121 C7H5O2	109 C6H5O2	108 C6H4O2	93 C6H5O	89 C7H5	59 C2H3O2	45 CHO2
181 C9H9O4
137 C8H9O2	CO2
135 C8H7O2	CH2O2	H2
122 C7H6O2	C2H3O2	CH3	CH
121 C7H5O2	C2H4O2	CH4	CH2	H
109 C6H5O2	C3H4O2	C2H4	C2H2	CH	C
108 C6H4O2	C3H5O2	C2H5	C2H3	CH2	CH	H
93 C6H5O	C3H4O3	C2H4O	C2H2O	CHO	CO	O
89 C7H5	C2H4O4	CH4O2	CH2O2	HO2	O2
59 C2H3O2	C7H6O2	C6H6	C6H4	C5H3	C5H2	C4H2	C4H
45 CHO2	C8H8O2	C7H8	C7H6	C6H5	C6H4	C5H4	C5H3			CH2

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