MassBank:KOX00620p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Urocanate

IDs and Links
MassBank	Urocanate
CAS	104-98-3
Keio ID	U011+

Top 10 Similar Molecules of Urocanate

Ranking	About scoring
KOX00467p Score:18.49 KOX00388p Score:16.74 KOX00308p Score:14.95 KOX00056p Score:14.95 KOX00823p Score:11.85 KOX00788p Score:11.85 KOX00520p Score:10.67 KOX00721p Score:10.51 KOX00840p Score:10.49 KOX00302p Score:10.49	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
C6H7N2O2 (139)	C6H6N2O (122)	b,rad.
C6H7N2O2 (139)	C6H5N2O (121)	b
C6H7N2O2 (139)	C5H7N2 (95)	a
C6H7N2O2 (139)	C5H5N2 (93)	a

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。

KOX00620p	139 C6H7N2O2	122 C6H6N2O	121 C6H5N2O	95 C5H7N2	93 C5H5N2	92 C6H6N	83 C5H7O	66 C4H4N	65 C5H5	52 C3H2N
139 C6H7N2O2
122 C6H6N2O	HO
121 C6H5N2O	H2O	H
95 C5H7N2	CO2
93 C5H5N2	CH2O2	CHO	CO	H2
92 C6H6N	HNO2	NO
83 C5H7O	CN2O
66 C4H4N	C2H3NO2	C2H2NO	C2HNO	CH3N	CHN	C2H2
65 C5H5	CH2N2O2	CHN2O	CN2O	H2N2	N2	CHN	H2O
52 C3H2N	C3H5NO2	C3H4NO	C3H3NO	C2H5N	C2H3N	C3H4		CH2

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