MassBank:KOX00160p

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All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Chlorogenate

IDs and Links
MassBank	Chlorogenate
CAS	327-97-9
Keio ID	C063+

Top 10 Similar Molecules of Chlorogenate

Ranking	About scoring
KOX00236p Score:17.62 KOX00892p Score:13.51 KOX00882p Score:13.51 KOX00814p Score:13.51 KOX00385p Score:10.97 KOX00895p Score:9.58 KOX00836p Score:9.58 KOX00658p Score:9.58 KOX00807p Score:8.26 KOX00720p Score:8.04	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
C16H19O9 (355)	C9H7O3 (163)	b
C16H19O9 (355)	C8H7O2 (135)	a
C9H7O3 (163)	C9H5O2 (145)	IT
C9H7O3 (163)	C8H7O2 (135)	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。

KOX00160p	355 C16H19O9	163 C9H7O3	145 C9H5O2	135 C8H7O2	117 C8H5O	107 C7H7O	89 C7H5	79 C6H7
355 C16H19O9
163 C9H7O3	C7H12O6
145 C9H5O2	C7H14O7	H2O
135 C8H7O2	C8H12O7	CO
117 C8H5O	C8H14O8	CH2O2	CO	H2O
107 C7H7O	C9H12O8	C2O2		CO
89 C7H5	C9H14O9	C2H2O3	C2O2	CH2O2	CO	H2O
79 C6H7	C10H12O9	C3O3		C2O2		CO

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