MassBank:KOX00876p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Theobromine

IDs and Links
MassBank	Theobromine
CAS	83-67-0
Keio ID	T027+

Top 10 Similar Molecules of Theobromine

Ranking	About scoring
KOX00111p Score:37.17 KOX00684p Score:34.36 KOX00721p Score:33.06 KOX00136p Score:25.86 KOX00780p Score:25.28 KOX00779p Score:20.76 KOX00420p Score:20.76 KOX00313p Score:19.92 KOX00308p Score:19.92 KOX00056p Score:19.92	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)	C7H7N4O (163)	-H2O
C7H9N4O2 (181)	C6H8N3O (138)	b[c]
C7H9N4O2 (181)	C5H8N3 (110)	a
C7H9N4O2 (181)	C5H6N3 (108)	a

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。

KOX00876p	181 C7H9N4O2	163 C7H7N4O	138 C6H8N3O	137 C6H9N4	135 C6H7N4	122 C5H6N4	110 C5H8N3	108 C5H6N3	96 C4H6N3	94 C4H4N3	83 C4H7N2	81 C4H5N2	69 C3H5N2	67 C3H3N2	56 C3H6N	54 C3H4N
181 C7H9N4O2
163 C7H7N4O	H2O
138 C6H8N3O	CHNO
137 C6H9N4	CO2
135 C6H7N4	CH2O2	CO		H2
122 C5H6N4	C2H3O2	C2HO		CH3	CH
110 C5H8N3	C2HNO2		CO	CHN
108 C5H6N3	C2H3NO2	C2HNO	CH2O	CH3N	CHN	N	H2
96 C4H6N3	C3H3NO2	C3HNO	C2H2O	C2H3N	C2HN	CN	CH2	C
94 C4H4N3	C3H5NO2	C3H3NO	C2H4O	C2H5N	C2H3N	CH2N	CH4	CH2	H2
83 C4H7N2	C3H2N2O2	C3N2O	C2HNO	C2H2N2	C2N2		CHN
81 C4H5N2	C3H4N2O2	C3H2N2O	C2H3NO	C2H4N2	C2H2N2	CHN2	CH3N	CHN	HN		H2
69 C3H5N2	C4H4N2O2	C4H2N2O	C3H3NO	C3H4N2	C3H2N2	C2HN2	C2H3N	C2HN	CHN		CH2	C
67 C3H3N2	C4H6N2O2	C4H4N2O	C3H5NO	C3H6N2	C3H4N2	C2H3N2	C2H5N	C2H3N	CH3N	CHN	CH4	CH2	H2
56 C3H6N	C4H3N3O2	C4HN3O	C3H2N2O	C3H3N3	C3HN3	C2N3	C2H2N2	C2N2	CN2		CHN
54 C3H4N	C4H5N3O2	C4H3N3O	C3H4N2O	C3H5N3	C3H3N3	C2H2N3	C2H4N2	C2H2N2	CH2N2	CN2	CH3N	CHN	HN		H2

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