MassBank:KOX00738p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Gramine

IDs and Links
MassBank	Gramine
CAS	87-52-5
Keio ID	G041+

Top 10 Similar Molecules of Gramine

Ranking	About scoring
KOX00797p Score:23.83 KOX00381p Score:19.63 KOX00379p Score:19.63 KOX00879p Score:17.2 KOX00859p Score:14.72 KOX00359p Score:14.72 KOX00604p Score:14.14 KOX00424p Score:14.14 KOX00377p Score:14.14 KOX00860p Score:13.91	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
C11H15N2 (175)	C9H8N (130)	a
C11H15N2 (175)	C9H6N (128)	a
C11H15N2 (175)	C6H5 (77)	b
C11H15N2 (175)	C4H3 (51)	d

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。

KOX00738p	175 C11H15N2	130 C9H8N	128 C9H6N	103 C8H7	91 C7H7	77 C6H5	51 C4H3
175 C11H15N2
130 C9H8N	C2H7N
128 C9H6N	C2H9N	H2
103 C8H7	C3H8N2	CHN
91 C7H7	C4H8N2	C2HN		C
77 C6H5	C5H10N2	C3H3N	C3HN	C2H2	CH2
51 C4H3	C7H12N2	C5H5N	C5H3N	C4H4	C3H4	C2H2

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