MassBank:KOX00596p

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All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Theophylline

IDs and Links
MassBank	Theophylline
CAS	58-55-9
Keio ID	T029+

Top 10 Similar Molecules of Theophylline

Ranking	About scoring
KOX00721p Score:25.1 KOX00111p Score:25.1 KOX00876p Score:19.56 KOX00780p Score:13.61 KOX00427p Score:13.61 KOX00429p Score:9.92 KOX00846p Score:9.23 KOX00746p Score:8.07 KOX00684p Score:8.07 KOX00197p Score:8.07	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
C7H9N4O2 (181)	C5H6N3O (124)	a[b]
C7H9N4O2 (181)	C4H6N3 (96)	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。

KOX00596p	181 C7H9N4O2	124 C5H6N3O	96 C4H6N3	81 C4H5N2	69 C3H5N2
181 C7H9N4O2
124 C5H6N3O	C2H3NO
96 C4H6N3	C3H3NO2	CO
81 C4H5N2	C3H4N2O2	CHNO	HN
69 C3H5N2	C4H4N2O2	C2HNO	CHN	C

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