Ojima:KNA00500n

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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IDs and Links
MassBank	[1]
CAS
Keio ID

Top 10 Similar Molecules of

Ranking	About scoring
T027+ Score:14.87 H013+ Score:14.17 H002+ Score:14.17 C012+ Score:14.17 A073+ Score:14.17 P036+ Score:12.58 M029+ Score:9.61 D183+ Score:8.92 C028+ Score:8.92 U011+ Score:5.25	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 C5H8N3:   A073+  C012+  G117+  H002+  H013+  C028+  T027+   Pages Related to Peak C5H7N3:   P036+   Pages Related to Peak C5H6N3:   M029+  P036+  T027+   Pages Related to Peak C5H5N2:   A073+  C012+  H002+  H013+  I066+  U011+  D183+   Pages Related to Peak C4H5N2:   A073+  A093+  A140+  A237+  C012+  C077+  D055+  D131+  H002+  H013+  M035+  M042+  M074+  P075+  T014+  T015+  T029+  T056+  T057+  C028+  D183+  H025+  H058+  H069+  I014+  I053+  M029+  M030+  M033+  M076+  M077+  M126+  P098+  T027+  T033+  X012+  M022+  P042+

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。

KNA00500n	154 C6H8N3O2	137 C6H5N2O2	136 C6H6N3O	118 C6H4N3	110 C5H8N3	109 C5H7N3	108 C5H6N3	93 C5H5N2	81 C4H5N2	72 H72
154 C6H8N3O2
137 C6H5N2O2	H3N
136 C6H6N3O	H2O
118 C6H4N3	H4O2		H2O
110 C5H8N3	CO2
109 C5H7N3	CHO2				H
108 C5H6N3	CH2O2		CO		H2	H
93 C5H5N2	CH3NO2	CO2	CHNO		H3N	H2N	HN
81 C4H5N2	C2H3NO2	C2O2	C2HNO		CH3N	CH2N	CHN	C
72 H72

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