MassBank:KOX00757p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Isonicotinate

IDs and Links
MassBank	Isonicotinate
CAS	55-22-1
Keio ID	I017+

Top 10 Similar Molecules of Isonicotinate

Ranking	About scoring
KOX00788p Score:29.57 KOX00760p Score:29.57 KOX00462p Score:25.32 KOX00810p Score:23.85 KOX00531p Score:17.09 KOX00886p Score:16.46 KOX00826p Score:16.28 KOX00730p Score:16.28 KOX00840p Score:14.6 KOX00912p Score:14.39	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
C6H6NO2 (124)	C5H6NO (96)	x
C6H6NO2 (124)	C5H6N (80)	a
C6H6NO2 (124)	C5H5N (79)	a,rad.
C6H6NO2 (124)	C5H4N (78)	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。

KOX00757p	124 C6H6NO2	96 C5H6NO	80 C5H6N	79 C5H5N	78 C5H4N	68 C4H6N	53 C4H5	52 C4H4	51 C4H3
124 C6H6NO2
96 C5H6NO	CO
80 C5H6N	CO2	O
79 C5H5N	CHO2	HO	H
78 C5H4N	CH2O2	H2O	H2	H
68 C4H6N	C2O2	CO	C
53 C4H5	C2HNO2	CHNO	CHN	CN		HN
52 C4H4	C2H2NO2	CH2NO	CH2N	CHN	CN	H2N	H
51 C4H3	C2H3NO2	CH3NO	CH3N	CH2N	CHN	H3N	H2	H

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