MassBank:KOX00558p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Suberate

IDs and Links
MassBank	Suberate
CAS	505-48-6
Keio ID	S013+

Top 10 Similar Molecules of Suberate

Ranking	About scoring
KOX00645p Score:16.28 KOX00043p Score:15.82 KOX00719p Score:14.55 KOX00731p Score:14.08 KOX00807p Score:13.68 KOX00682p Score:13.38 KOX00773p Score:13.16 KOX00391p Score:13.16 KOX00808p Score:10.79 KOX00703p Score:10.79	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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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。

KOX00558p	175 C8H15O4	157 C8H13O3	133 C6H13O3	115 C6H11O2	111 C7H11O	105 C8H9	91 C7H7	83 C6H11	77 C6H5	69 C5H9	65 C5H5	55 C4H7
175 C8H15O4
157 C8H13O3	H2O
133 C6H13O3	C2H2O	C2
115 C6H11O2	C2H4O2	C2H2O	H2O
111 C7H11O	CH4O3	CH2O2
105 C8H9	H6O4	H4O3
91 C7H7	CH8O4	CH6O3			H4O	CH2
83 C6H11	C2H4O4	C2H2O3	H2O3	O2	CO
77 C6H5	C2H10O4	C2H8O3	H8O3	H6O2	CH6O	C2H4	CH2	H6
69 C5H9	C3H6O4	C3H4O3	CH4O3	CH2O2	C2H2O	C3		CH2
65 C5H5	C3H10O4	C3H8O3	CH8O3	CH6O2	C2H6O	C3H4	C2H2	CH6	C	H4
55 C4H7	C4H8O4	C4H6O3	C2H6O3	C2H4O2	C3H4O	C4H2	C3	C2H4		CH2

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