Ojima:PR100409p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Trigonelline

IDs and Links
MassBank	Trigonelline
CAS	535-83-1
Keio ID

Top 10 Similar Molecules of Trigonelline

Ranking	About scoring
T060+ Score:22.39 P079+ Score:22.39 A043+ Score:22.39 P014+ Score:22.05 A068+ Score:20.92 B011+ Score:18.8 A010+ Score:18.8 M063+ Score:17.46 D032+ Score:13.93 G101+ Score:13.87	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	Comments
(0)	(0)	KOX00886

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。

PR100409p	138 C7H8NO2	94 C6H8N	93 C6H7N	92 C6H6N	78 C5H4N	67 C5H7	65 C5H5
138 C7H8NO2
94 C6H8N	CO2
93 C6H7N	CHO2	H
92 C6H6N	CH2O2	H2	H
78 C5H4N	C2H4O2	CH4	CH3	CH2
67 C5H7	C2HNO2	CHN	CN
65 C5H5	C2H3NO2	CH3N	CH2N	CHN		H2

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