Latest revision as of 13:43, 4 November 2009

All Molecules
KOX PR PBX COX

Alliin

[edit] 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。

[edit] Links

Page list for each fragment
Pages Related to Peak C6H12NO3S: KOX00254p Pages Related to Peak C6H9O3: KOX00254p KOX00573p KOX00774p KOX00903p Pages Related to Peak C5H9O2: KOX00079p KOX00100p KOX00464p KOX00474p KOX00623p KOX00818p KOX00903p Pages Related to Peak C3H6NO2: KOX00012p KOX00014p KOX00029p KOX00140p KOX00251p KOX00554p KOX00628p KOX00688p KOX00701p KOX00833p Pages Related to Peak C6H5: KOX00006p KOX00034p KOX00041p KOX00043p KOX00053p KOX00064p KOX00073p KOX00118p KOX00120p KOX00122p KOX00126p KOX00189p KOX00195p KOX00221p KOX00231p KOX00236p KOX00328p KOX00359p KOX00368p KOX00371p KOX00374p KOX00377p KOX00379p KOX00381p KOX00422p KOX00424p KOX00433p KOX00445p KOX00456p KOX00471p KOX00485p KOX00491p KOX00501p KOX00510p KOX00514p KOX00536p KOX00558p KOX00580p KOX00582p KOX00604p KOX00616p KOX00628p KOX00637p KOX00638p KOX00643p KOX00645p KOX00649p KOX00670p KOX00671p KOX00673p KOX00674p KOX00676p KOX00694p KOX00697p KOX00703p KOX00705p KOX00713p KOX00719p KOX00720p KOX00722p KOX00725p KOX00731p KOX00738p KOX00747p KOX00762p KOX00763p KOX00766p KOX00767p KOX00769p KOX00770p KOX00784p KOX00789p KOX00795p KOX00797p KOX00804p KOX00805p KOX00807p KOX00808p KOX00809p KOX00811p KOX00814p KOX00817p KOX00819p KOX00824p KOX00828p KOX00830p KOX00832p KOX00834p KOX00840p KOX00859p KOX00860p KOX00865p KOX00866p KOX00870p KOX00872p KOX00875p KOX00877p KOX00878p KOX00879p KOX00880p KOX00886p KOX00892p KOX00900p KOX00903p KOX00912p Pages Related to Peak C2H4NO2: KOX00012p KOX00014p KOX00024p KOX00029p KOX00051p KOX00069p KOX00086p KOX00122p KOX00140p KOX00167p KOX00251p KOX00254p KOX00268p KOX00288p KOX00308p KOX00335p KOX00343p KOX00393p KOX00406p KOX00454p KOX00499p KOX00582p KOX00593p KOX00676p KOX00702p KOX00729p KOX00748p KOX00766p Pages Related to Peak C3H4NO: KOX00012p KOX00014p KOX00029p KOX00140p KOX00251p KOX00499p KOX00554p KOX00701p KOX00724p KOX00833p KOX00893p KOX00903p

[edit] Annotations

Precursor	Product	Comments
C6H12NO3S (178)	C6H9O3S (161)	b
C6H12NO3S (178)	C3H6NO2 (88)	a
C6H12NO3S (178)	C2H4NO2 (74)	c
C3H6NO2 (88)	C3H4NO (70)	IT

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

MassBank:KOX00646p

Latest revision as of 13:43, 4 November 2009

Contents

[edit] Top 10 Similar Molecules of Alliin

[edit] Links

[edit] Annotations

[edit] Precursor-Product Relationship

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