MassBank:KOX00623p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Val

IDs and Links
MassBank	Val
CAS	72-18-4
Keio ID	V001+

Top 10 Similar Molecules of Val

Ranking	About scoring
KOX00079p Score:21.17 KOX00464p Score:18.18 KOX00100p Score:18.18 KOX00818p Score:12.64 KOX00343p Score:11.81 KOX00762p Score:10.38 KOX00681p Score:8.52 KOX00672p Score:7.72 KOX00633p Score:7.72 KOX00471p Score:7.72	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
C5H12NO2 (118)	C5H9O2 (101)	b
C5H12NO2 (118)	C4H10N (72)	c

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。

KOX00623p	118 C5H12NO2	101 C5H9O2	72 C4H10N	57 C4H9	56 C3H6N	55 C4H7
118 C5H12NO2
101 C5H9O2	H3N
72 C4H10N	CH2O2
57 C4H9	CH3NO2	CO2	HN
56 C3H6N	C2H6O2		CH4
55 C4H7	CH5NO2	CH2O2	H3N	H2

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