MassBank:KOX00111p

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All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Aminophylline

IDs and Links
MassBank	Aminophylline
CAS
Keio ID	A237+

Top 10 Similar Molecules of Aminophylline

Ranking	About scoring
KOX00721p Score:42.49 KOX00780p Score:39.19 KOX00876p Score:37.17 KOX00427p Score:35.82 KOX00443p Score:29.26 KOX00429p Score:25.49 KOX00596p Score:25.1 KOX00420p Score:21.67 KOX00799p Score:19.34 KOX00846p Score:16.53	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)	b[d][e]
C7H9N4O2 (181)	C4H6N3 (96)	b+d
C5H6N3O (124)	C4H6N3 (96)	IT

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。

KOX00111p	181 C7H9N4O2	137 C6H9N4	124 C5H6N3O	109 C4H3N3O	96 C4H6N3	94 C4H4N3	83 C3H3N2O	81 C4H5N2	69 C3H5N2	67 C3H3N2	55 C2H3N2	54 C3H4N	54 C2H2N2	52 C3H2N
181 C7H9N4O2
137 C6H9N4	CO2
124 C5H6N3O	C2H3NO
109 C4H3N3O	C3H6NO		CH3
96 C4H6N3	C3H3NO2	C2H3N	CO
94 C4H4N3	C3H5NO2	C2H5N	CH2O		H2
83 C3H3N2O	C4H6N2O		C2H3N	CN
81 C4H5N2	C3H4N2O2	C2H4N2	CHNO		HN
69 C3H5N2	C4H4N2O2	C3H4N2	C2HNO		CHN			C
67 C3H3N2	C4H6N2O2	C3H6N2	C2H3NO	CNO	CH3N	CHN	O	CH2	H2
55 C2H3N2	C5H6N2O2	C4H6N2	C3H3NO	C2NO	C2H3N	C2HN	CO	C2H2	CH2	C
54 C3H4N	C4H5N3O2	C3H5N3	C2H2N2O		CH2N2	CN2		CHN	HN
54 C2H2N2	C5H7N2O2	C4H7N2	C3H4NO	C2HNO	C2H4N	C2H2N	CHO	C2H3	CH3	CH	H
52 C3H2N	C4H7N3O2	C3H7N3	C2H4N2O	CHN2O	CH4N2	CH2N2	HNO	CH3N	H3N	HN		H2

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