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General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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MassBank	[1]
CAS
Keio ID

Top 10 Similar Molecules of

Ranking	About scoring
KOX00682p Score:60.98 KOX00665p Score:15.05 KOX00558p Score:13.1 KOX00645p Score:11.27 KOX00043p Score:11.27 KOX00762p Score:10.95 KOX00083p Score:9.13 KOX00547p Score:9.02 KOX00691p Score:8.99 KOX00104p Score:8.99	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
(0)	(0)	C7H14NO3:C7H11O3 C7H14NO3:C4H8NO2 C4H10NO C3H8N C4H10NO: C3H8NP

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。

Sandbox	160 C7H14NO3	143 C7H11O3	114 C5H8NO2	102 C4H8NO2	97 C7H13	88 C4H10NO	83 C6H11	79 C6H7	71 C4H7O	69 C5H9	58 C3H8N	55 C4H7
160 C7H14NO3
143 C7H11O3	H3N
114 C5H8NO2	C2H6O
102 C4H8NO2	C3H6O		C
97 C7H13	HNO3
88 C4H10NO	C3H4O2
83 C6H11	CH3NO3	CO3			CH2
79 C6H7	CH7NO3	CH4O3			CH6		H4
71 C4H7O	C3H7NO2	C3H4O2	CHNO	HNO		H3N
69 C5H9	C2H5NO3	C2H2O3			C2H4		CH2
58 C3H8N	C4H6O3		C2O2	CO2		CH2O
55 C4H7	C3H7NO3	C3H4O3	CHNO2	HNO2	C3H6	H3NO	C2H4	C2	O	CH2

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