MassBank:KOX00782p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Metronidazole

IDs and Links
MassBank	Metronidazole
CAS
Keio ID	M033+

Top 10 Similar Molecules of Metronidazole

Ranking	About scoring
KOX00750p Score:13.78 KOX00761p Score:9.23 KOX00749p Score:9.23 KOX00308p Score:9.23 KOX00056p Score:9.23 KOX00710p Score:8.03 KOX00292p Score:8.03 KOX00420p Score:7.17 KOX00197p Score:7.17 KOX00781p Score:6.63	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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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。

KOX00782p	172 C6H10N3O3	128 C4H6N3O2	111 C4H5N3O	98 C4H6N2O	82 C4H6N2	81 C4H5N2	67 C5H7	60 C2H6NO	56 C2H4N2
172 C6H10N3O3
128 C4H6N3O2	C2H4O
111 C4H5N3O	C2H5O2	HO
98 C4H6N2O	C2H4NO2	NO
82 C4H6N2	C2H4NO3	NO2		O
81 C4H5N2	C2H5NO3	HNO2	NO	HO	H
67 C5H7	CH3N3O3
60 C2H6NO	C4H4N2O2	C2N2O		C2N
56 C2H4N2	C4H6NO3	C2H2NO2	C2HNO	C2H2O	C2H2	C2H

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