MassBank:KOX00684p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Caffeine

IDs and Links
MassBank	Caffeine
CAS	58-08-2
Keio ID	C028+

Top 10 Similar Molecules of Caffeine

Ranking	About scoring
KOX00876p Score:34.36 KOX00136p Score:25.86 KOX00780p Score:20.96 KOX00313p Score:19.92 KOX00308p Score:19.92 KOX00056p Score:19.92 KOX00443p Score:16.57 KOX00427p Score:15.71 KOX00111p Score:15.71 KOX00802p Score:14.95	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
C8H11N4O2 (195)	C7H8N4O2 (180)	d,rad.[f,rad.][g,rad.]
C8H11N4O2 (195)	C7H7N3O2 (165)	a,rad.[h,rad.][i,rad.]
C8H11N4O2 (195)	C6H8N3O (138)	c[e]
C8H11N4O2 (195)	C5H8N3 (110)	b
C6H8N3O (138)	C5H8N3 (110)	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。

KOX00684p	195 C8H11N4O2	180 C7H8N4O2	165 C7H7N3O2	163 C7H5N3O2	138 C6H8N3O	110 C5H8N3	92 C4H2N3	83 C4H7N2	81 C4H5N2	69 C3H5N2	67 C3H3N2	56 C3H6N	54 C3H4N
195 C8H11N4O2
180 C7H8N4O2	CH3
165 C7H7N3O2	CH4N	HN
163 C7H5N3O2	CH6N	H3N	H2
138 C6H8N3O	C2H3NO	CNO
110 C5H8N3	C3H3NO2	C2NO2			CO
92 C4H2N3	C4H9NO2	C3H6NO2	C3H5O2	C3H3O2	C2H6O	CH6
83 C4H7N2	C4H4N2O2	C3HN2O2	C3NO2		C2HNO	CHN
81 C4H5N2	C4H6N2O2	C3H3N2O2	C3H2NO2	C3NO2	C2H3NO	CH3N		H2
69 C3H5N2	C5H6N2O2	C4H3N2O2	C4H2NO2	C4NO2	C3H3NO	C2H3N		CH2	C
67 C3H3N2	C5H8N2O2	C4H5N2O2	C4H4NO2	C4H2NO2	C3H5NO	C2H5N		CH4	CH2	H2
56 C3H6N	C5H5N3O2	C4H2N3O2	C4HN2O2		C3H2N2O	C2H2N2		CHN
54 C3H4N	C5H7N3O2	C4H4N3O2	C4H3N2O2	C4HN2O2	C3H4N2O	C2H4N2		CH3N	CHN	HN		H2

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