MassBank:KOX00646p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Alliin

IDs and Links
MassBank	Alliin
CAS	556-27-4
Keio ID	A064+

Top 10 Similar Molecules of Alliin

Ranking	About scoring
KOX00903p Score:18.4 KOX00254p Score:16.32 KOX00251p Score:13.66 KOX00140p Score:13.66 KOX00029p Score:13.66 KOX00014p Score:13.66 KOX00012p Score:13.66 KOX00833p Score:9.69 KOX00701p Score:9.69 KOX00554p Score:9.69	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
C6H12NO3S (178)	C6H9O3S (161)	b
C6H12NO3S (178)	C3H6NO2 (88)	a
C6H12NO3S (178)	C2H4NO2 (74)	c
C3H6NO2 (88)	C3H4NO (70)	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。

KOX00646p	178 C6H12NO3S	161 C6H9O3S	129 C6H9O3	115 C6H11S	101 C5H9O2	88 C3H6NO2	77 C6H5	74 C2H4NO2	70 C3H4NO
178 C6H12NO3S
161 C6H9O3S	H3N
129 C6H9O3	H3NS	S
115 C6H11S	HNO3
101 C5H9O2	CH3NOS	COS	CO
88 C3H6NO2	C3H6OS
77 C6H5	H7NO3S	H4O3S	H4O3	H6S
74 C2H4NO2	C4H8OS					CH2
70 C3H4NO	C3H8O2S					H2O

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