Latest revision as of 13:43, 4 November 2009

All Molecules
KOX PR PBX COX

Amiloride

[edit] Top 10 Similar Molecules of Amiloride

Ranking	About scoring
KOX00676p Score:11.74 KOX00478p Score:11.74 KOX00420p Score:11.74 KOX00347p Score:11.74 KOX00276p Score:11.74 KOX00233p Score:11.74 KOX00781p Score:8.45 KOX00737p Score:8.45 KOX00653p Score:8.45 KOX00672p Score:7.84	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 CH6N3: KOX00029p KOX00124p KOX00233p KOX00276p KOX00347p KOX00420p KOX00478p KOX00652p KOX00653p KOX00672p KOX00676p KOX00737p KOX00781p KOX00848p KOX00881p Pages Related to Peak C4H7: KOX00043p KOX00079p KOX00100p KOX00104p KOX00126p KOX00233p KOX00256p KOX00276p KOX00284p KOX00343p KOX00347p KOX00368p KOX00374p KOX00391p KOX00393p KOX00420p KOX00445p KOX00464p KOX00471p KOX00478p KOX00508p KOX00558p KOX00623p KOX00633p KOX00641p KOX00645p KOX00655p KOX00664p KOX00669p KOX00672p KOX00676p KOX00682p KOX00691p KOX00710p KOX00711p KOX00721p KOX00724p KOX00731p KOX00736p KOX00752p KOX00758p KOX00762p KOX00769p KOX00770p KOX00773p KOX00774p KOX00784p KOX00799p KOX00801p KOX00818p KOX00823p KOX00830p KOX00857p KOX00861p KOX00894p KOX00900p Pages Related to Peak C2H3N2: KOX00054p KOX00077p KOX00081p KOX00111p KOX00147p KOX00181p KOX00233p KOX00266p KOX00276p KOX00315p KOX00347p KOX00420p KOX00427p KOX00429p KOX00443p KOX00451p KOX00478p KOX00633p KOX00653p KOX00676p KOX00711p KOX00721p KOX00737p KOX00762p KOX00780p KOX00781p KOX00787p KOX00799p KOX00894p KOX00897p

[edit] Annotations

Precursor	Product	Comments
C6H9ClN7O (230)	C6H6ClN6O (213)	-NH3
C6H9ClN7O (230)	C5H7ClN5O (188)	b
C6H9ClN7O (230)	C5H4ClN4O (171)	b,-NH3
C6H9ClN7O (230)	C4H4ClN4 (143)	a
C6H9ClN7O (230)	C3H3ClN3 (116)	d
C6H9ClN7O (230)	C2H2ClN2 (89)	e
C6H9ClN7O (230)	C2HClN (74)	f
C6H9ClN7O (230)	CH6N3 (60)	c
C5H4ClN4O (171)	C4H4ClN4 (143)	IT
C5H4ClN4O (171)	C3H3ClN3 (116)	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。

KOX00666p	230 C6H9ClN7O	213 C6H6ClN6O	188 C5H7ClN5O	171 C5H4ClN4O	143 C4H4ClN4	116 C3H3ClN3	101 C3H2ClN2	89 C2H2ClN2	74 C2HClN	64 CH3ClN	60 CH6N3	55 C4H7	55 C2H3N2
230 C6H9ClN7O
213 C6H6ClN6O	H3N
188 C5H7ClN5O	CH2N2
171 C5H4ClN4O	CH5N3	CH2N2	H3N
143 C4H4ClN4	C2H5N3O	C2H2N2O	CH3NO	CO
116 C3H3ClN3	C3H6N4O	C3H3N3O	C2H4N2O	C2HNO	CHN
101 C3H2ClN2	C3H7N5O	C3H4N4O	C2H5N3O	C2H2N2O	CH2N2	HN
89 C2H2ClN2	C4H7N5O	C4H4N4O	C3H5N3O	C3H2N2O	C2H2N2	CHN	C
74 C2HClN	C4H8N6O	C4H5N5O	C3H6N4O	C3H3N3O	C2H3N3	CH2N2	CHN	HN
64 CH3ClN	C5H6N6O	C5H3N5O	C4H4N4O	C4HN3O	C3HN3	C2N2
60 CH6N3	C5H3ClN4O	C5ClN3O	C4HClN2O
55 C4H7	C2H2ClN7O		CClN5O
55 C2H3N2	C4H6ClN5O	C4H3ClN4O	C3H4ClN3O	C3HClN2O	C2HClN2	CClN

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 &&C6H9ClN7O&&C6H6ClN6O&&C5H7ClN5O&&C5H4ClN4O&&C4H4ClN4&&C3H3ClN3&&C3H2ClN2&&C2H2ClN2&&C2HClN&&CH3ClN&&CH6N3&&C4H7&&C2H3N2&&
-&&C6H9ClN7O: C6H6ClN6O C5H7ClN5O C5H4ClN4O C4H4ClN4 C3H3ClN3 C3H2ClN2** C2H2ClN2 C2HClN CH6N3
+&&C6H9ClN7O: C6H6ClN6O
+-NH3
+&&C6H9ClN7O: C5H7ClN5O
+b
+&&C6H9ClN7O: C5H4ClN4O
+b,-NH3
+&&C6H9ClN7O: C4H4ClN4
+a
+&&C6H9ClN7O: C3H3ClN3
+d
+&&C6H9ClN7O: C3H2ClN2**
+&&C6H9ClN7O: C2H2ClN2
+e
+&&C6H9ClN7O: C2HClN
+f
+&&C6H9ClN7O: CH6N3
+c
 &&C6H6ClN6O: C5H4ClN4O C4H4ClN4 C3H3ClN3 C3H2ClN2 C2H2ClN2 C2HClN CH6N3
 &&C5H7ClN5O: C5H4ClN4O C4H4ClN4 C3H3ClN3 C3H2ClN2** C2H2ClN2 C2HClN CH6N3*
-&&C5H4ClN4O: C4H4ClN4 C3H3ClN3 C3H2ClN2 C2H2ClN2 C2HClN
+&&C5H4ClN4O: C4H4ClN4
+IT
+&&C5H4ClN4O: C3H3ClN3
+IT
+&&C5H4ClN4O: C3H2ClN2 C2H2ClN2 C2HClN
 &&C4H4ClN4: C3H3ClN3 C3H2ClN2** C2H2ClN2 C2HClN
 &&C3H3ClN3: C3H2ClN2* C2H2ClN2 C2HClN

IDs and Links
MassBank	Amiloride
CAS	2609-46-3
Keio ID	A225+

MassBank:KOX00666p

Latest revision as of 13:43, 4 November 2009

Contents

[edit] Top 10 Similar Molecules of Amiloride

[edit] Links

[edit] Annotations

[edit] Precursor-Product Relationship

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