MassBank:KOX00531p

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All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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2,3-Pyridinedicarboxylate

IDs and Links
MassBank	2,3-Pyridinedicarboxylate
CAS	89-00-9
Keio ID	P094+

Top 10 Similar Molecules of 2,3-Pyridinedicarboxylate

Ranking	About scoring
KOX00840p Score:27.79 KOX00826p Score:22.25 KOX00730p Score:22.25 KOX00462p Score:22.04 KOX00810p Score:20.57 KOX00317p Score:19.85 KOX00757p Score:17.09 KOX00760p Score:16.8 KOX00847p Score:16.71 KOX00788p Score:11.55	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。

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Annotations

Precursor	Product	Comments
C7H6NO4 (168)	C7H4NO3 (150)	-H2O
C7H6NO4 (168)	C6H6NO2 (124)	a[b]
C7H6NO4 (168)	C6H4NO2 (122)	a[b]

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。

KOX00531p	168 C7H6NO4	150 C7H4NO3	124 C6H6NO2	122 C6H4NO2	106 C6H4NO	96 C5H6NO	94 C5H4NO	80 C5H6N	78 C5H4N	52 C3H2N
168 C7H6NO4
150 C7H4NO3	H2O
124 C6H6NO2	CO2
122 C6H4NO2	CH2O2	CO	H2
106 C6H4NO	CH2O3	CO2	H2O	O
96 C5H6NO	C2O3		CO
94 C5H4NO	C2H2O3	C2O2	CH2O	CO	C	H2
80 C5H6N	C2O4		CO2			O
78 C5H4N	C2H2O4	C2O3	CH2O2	CO2	CO	H2O	O	H2
52 C3H2N	C4H4O4	C4H2O3	C3H4O2	C3H2O2	C3H2O	C2H4O	C2H2O	C2H4	C2H2

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