Latest revision as of 13:43, 4 November 2009

All Molecules
KOX PR PBX COX

Verapamil

[edit] Top 10 Similar Molecules of Verapamil

Ranking	About scoring
KOX00882p Score:38.27 KOX00807p Score:21.76 KOX00808p Score:18.6 KOX00836p Score:14.2 KOX00658p Score:14.2 KOX00236p Score:14.2 KOX00892p Score:9.58 KOX00814p Score:9.58 KOX00160p Score:9.58 KOX00856p Score:9.53	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 C16H22NO2: KOX00649p KOX00747p KOX00856p Pages Related to Peak C10H13O2: KOX00882p Pages Related to Peak C9H11O2: KOX00807p Pages Related to Peak C9H11O: KOX00882p Pages Related to Peak C8H7O2: KOX00160p KOX00236p KOX00658p KOX00814p KOX00836p KOX00882p KOX00892p Pages Related to Peak C9H9O: KOX00122p KOX00445p KOX00807p Pages Related to Peak C8H7O: KOX00189p KOX00236p KOX00398p KOX00580p KOX00658p KOX00667p KOX00722p KOX00725p KOX00836p KOX00859p KOX00870p KOX00880p KOX00882p KOX00883p Pages Related to Peak C8H11: KOX00645p KOX00808p KOX00882p Pages Related to Peak C7H7O: KOX00160p KOX00189p KOX00199p KOX00236p KOX00385p KOX00514p KOX00580p KOX00658p KOX00722p KOX00723p KOX00807p KOX00808p KOX00814p KOX00836p KOX00870p KOX00880p KOX00881p KOX00882p KOX00892p Pages Related to Peak C8H9: KOX00558p KOX00703p KOX00719p KOX00720p KOX00731p KOX00795p KOX00807p KOX00808p KOX00828p KOX00866p KOX00882p Pages Related to Peak C5H7: KOX00016p KOX00041p KOX00043p KOX00067p KOX00069p KOX00095p KOX00126p KOX00174p KOX00197p KOX00290p KOX00292p KOX00343p KOX00347p KOX00393p KOX00420p KOX00469p KOX00491p KOX00499p KOX00508p KOX00512p KOX00633p KOX00645p KOX00647p KOX00649p KOX00661p KOX00685p KOX00687p KOX00691p KOX00709p KOX00710p KOX00731p KOX00736p KOX00747p KOX00762p KOX00767p KOX00769p KOX00770p KOX00782p KOX00784p KOX00808p KOX00819p KOX00822p KOX00830p KOX00865p KOX00875p KOX00887p Pages Related to Peak C3H8N: KOX00039p KOX00059p KOX00113p KOX00131p KOX00215p KOX00335p KOX00343p KOX00364p KOX00464p KOX00642p KOX00644p KOX00648p KOX00654p KOX00655p KOX00661p KOX00665p KOX00679p KOX00680p KOX00681p KOX00682p KOX00685p KOX00686p KOX00688p KOX00696p KOX00699p KOX00700p KOX00709p KOX00744p KOX00754p KOX00755p KOX00762p KOX00771p KOX00796p KOX00798p KOX00838p KOX00856p KOX00861p KOX00862p KOX00875p KOX00884p KOX00908p

[edit] Annotations

Precursor	Product	Comments
C27H39N2O4 (455)	C18H27N2O2 (303)	b
C27H39N2O4 (455)	C16H22NO2 (260)	c
C27H39N2O4 (455)	C13H16NO2 (218)	e
C27H39N2O4 (455)	C10H13O2 (165)	a
C27H39N2O4 (455)	C9H11O2 (151)	d
C27H39N2O4 (455)	C9H10O2 (150)	d,rad.
C18H27N2O2 (303)	C16H22NO2 (260)	IT
C18H27N2O2 (303)	C13H16NO2 (218)	IT
C18H27N2O2 (303)	C9H11O2* (151)	ITinc
C16H22NO2 (260)	C13H16NO2 (218)	IT
C16H22NO2 (260)	C9H11O2* (151)	ITinc
C10H13O2 (165)	C9H10O2* (150)	ITinc

[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。

KOX00895p	455 C27H39N2O4	303 C18H27N2O2	260 C16H22NO2	218 C13H16NO2	177 C11H13O2	165 C10H13O2	151 C9H11O2	150 C9H10O2	135 C9H11O	135 C8H7O2	133 C9H9O	119 C8H7O	107 C8H11	107 C7H7O	105 C8H9	67 C5H7	58 C3H8N
455 C27H39N2O4
303 C18H27N2O2	C9H12O2
260 C16H22NO2	C11H17NO2	C2H5N
218 C13H16NO2	C14H23NO2	C5H11N	C3H6
177 C11H13O2	C16H26N2O2	C7H14N2	C5H9N	C2H3N
165 C10H13O2	C17H26N2O2	C8H14N2	C6H9N	C3H3N	C
151 C9H11O2	C18H28N2O2	C9H16N2	C7H11N	C4H5N	C2H2	CH2
150 C9H10O2	C18H29N2O2	C9H17N2	C7H12N	C4H6N	C2H3	CH3	H
135 C9H11O	C18H28N2O3	C9H16N2O	C7H11NO	C4H5NO	C2H2O	CH2O	O
135 C8H7O2	C19H32N2O2	C10H20N2	C8H15N	C5H9N	C3H6	C2H6	CH4	CH3
133 C9H9O	C18H30N2O3	C9H18N2O	C7H13NO	C4H7NO	C2H4O	CH4O	H2O	HO	H2
119 C8H7O	C19H32N2O3	C10H20N2O	C8H15NO	C5H9NO	C3H6O	C2H6O	CH4O	CH3O	CH4	O	CH2
107 C8H11	C19H28N2O4	C10H16N2O2	C8H11NO2	C5H5NO2	C3H2O2	C2H2O2	CO2		CO
107 C7H7O	C20H32N2O3	C11H20N2O	C9H15NO	C6H9NO	C4H6O	C3H6O	C2H4O	C2H3O	C2H4	CO	C2H2	C
105 C8H9	C19H30N2O4	C10H18N2O2	C8H13NO2	C5H7NO2	C3H4O2	C2H4O2	CH2O2	CHO2	CH2O		CO		H2
67 C5H7	C22H32N2O4	C13H20N2O2	C11H15NO2	C8H9NO2	C6H6O2	C5H6O2	C4H4O2	C4H3O2	C4H4O	C3O2	C4H2O	C3O	C3H4	C2O	C3H2
58 C3H8N	C24H31NO4	C15H19NO2	C13H14O2	C10H8O2

(pos/neg)<<First Page (pos/neg)<Previous Page

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@@ Line 2: / Line 2: @@
 &&C27H39N2O4&&C18H27N2O2&&C16H22NO2&&C13H16NO2&&C11H13O2&&C10H13O2&&C9H11O2&&C9H10O2&&C9H11O&&C8H7O2&&C9H9O&&C8H7O&&C8H11&&C7H7O&&C8H9&&C5H7&&C3H8N&&
-&&C27H39N2O4: C18H27N2O2 C16H22NO2 C13H16NO2 C10H13O2 C9H11O2 C9H10O2
+&&C27H39N2O4: C18H27N2O2
-&&C18H27N2O2: C16H22NO2 C13H16NO2
+b
+&&C27H39N2O4: C16H22NO2
+c
+&&C27H39N2O4: C13H16NO2
+e
+&&C27H39N2O4: C10H13O2
+a
+&&C27H39N2O4: C9H11O2
+d
+&&C27H39N2O4: C9H10O2
+d,rad.
+&&C18H27N2O2: C16H22NO2
+IT
+&&C18H27N2O2: C13H16NO2
+IT
+&&C18H27N2O2: C10H13O2*
+&&C18H27N2O2: C9H11O2*
+ITinc
+&&C18H27N2O2: C9H10O2*
 &&C16H22NO2: C13H16NO2
+IT
+&&C16H22NO2: C10H13O2*
+&&C16H22NO2: C9H11O2*
+ITinc
+&&C16H22NO2: C9H10O2*
+&&C13H16NO2: C10H13O2* C9H11O2* C9H10O2*
+&&C11H13O2: C10H13O2*
+&&C10H13O2: C9H11O2*
+&&C10H13O2: C9H10O2*
+ITinc
+&&C9H11O2: C9H10O2* C9H11O*
+&&C9H11O: C9H9O*
+&&C8H7O2: C8H7O*
+&&C9H9O: C8H7O*
+&&C8H7O: C7H7O*
+&&C8H11: C8H9*
 }}

IDs and Links
MassBank	Verapamil
CAS	52-53-9
Keio ID	V021+

MassBank:KOX00895p

Latest revision as of 13:43, 4 November 2009

Contents

[edit] Top 10 Similar Molecules of Verapamil

[edit] Links

[edit] Annotations

[edit] Precursor-Product Relationship

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