Latest revision as of 13:43, 4 November 2009

All Molecules
KOX PR PBX COX

Dobutamine

[edit] Top 10 Similar Molecules of Dobutamine

Ranking	About scoring
KOX00189p Score:29.75 KOX00725p Score:25.12 KOX00880p Score:23.52 KOX00514p Score:19.12 KOX00870p Score:17.79 KOX00580p Score:17.79 KOX00236p Score:17.79 KOX00808p Score:16 KOX00814p Score:15.83 KOX00859p Score:13.46	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 C8H12NO2: KOX00189p KOX00687p Pages Related to Peak C10H13O: KOX00298p Pages Related to Peak C8H9O2: KOX00189p KOX00725p KOX00808p KOX00880p Pages Related to Peak C8H7O: KOX00189p KOX00236p KOX00398p KOX00580p KOX00658p KOX00667p KOX00725p KOX00836p KOX00859p KOX00870p KOX00880p KOX00882p KOX00883p KOX00895p Pages Related to Peak C7H9O: KOX00514p KOX00725p KOX00814p Pages Related to Peak C7H7O: KOX00160p KOX00189p KOX00199p KOX00236p KOX00385p KOX00514p KOX00580p KOX00658p KOX00723p KOX00807p KOX00808p KOX00814p KOX00836p KOX00870p KOX00880p KOX00881p KOX00882p KOX00892p KOX00895p Pages Related to Peak C7H7: KOX00053p KOX00120p KOX00122p KOX00126p KOX00154p KOX00189p KOX00236p KOX00238p KOX00325p KOX00359p KOX00377p KOX00424p KOX00433p KOX00456p KOX00471p KOX00485p KOX00514p KOX00558p KOX00580p KOX00582p KOX00604p KOX00635p KOX00645p KOX00647p KOX00649p KOX00658p KOX00667p KOX00674p KOX00694p KOX00703p KOX00713p KOX00718p KOX00725p KOX00731p KOX00738p KOX00747p KOX00766p KOX00770p KOX00790p KOX00797p KOX00798p KOX00807p KOX00808p KOX00809p KOX00834p KOX00836p KOX00857p KOX00859p KOX00870p KOX00872p KOX00875p KOX00878p KOX00879p KOX00880p KOX00883p KOX00900p 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 KOX00646p KOX00649p KOX00670p KOX00671p KOX00673p KOX00674p KOX00676p KOX00694p KOX00697p KOX00703p KOX00705p KOX00713p KOX00719p KOX00720p 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 C5H5: KOX00006p KOX00032p KOX00034p KOX00041p KOX00073p KOX00107p KOX00118p KOX00120p KOX00131p KOX00154p KOX00189p KOX00201p KOX00221p KOX00231p KOX00236p KOX00254p KOX00302p KOX00328p KOX00359p KOX00371p KOX00377p KOX00406p KOX00422p KOX00456p KOX00467p KOX00485p KOX00491p KOX00510p KOX00514p KOX00536p KOX00558p KOX00577p KOX00580p KOX00604p KOX00620p KOX00628p KOX00635p KOX00645p KOX00647p KOX00656p KOX00673p KOX00674p KOX00689p KOX00693p KOX00694p KOX00697p KOX00704p KOX00713p KOX00718p KOX00719p KOX00720p KOX00724p KOX00725p KOX00766p KOX00775p KOX00784p KOX00788p KOX00789p KOX00790p KOX00797p KOX00805p KOX00807p KOX00809p KOX00811p KOX00814p KOX00823p KOX00828p KOX00831p KOX00834p KOX00840p KOX00853p KOX00854p KOX00859p KOX00863p KOX00866p KOX00870p KOX00872p KOX00877p KOX00878p KOX00879p KOX00880p KOX00883p KOX00886p KOX00912p

[edit] Annotations

Precursor	Product	Comments
C18H24NO3 (302)	C10H16NO (166)	c
C18H24NO3 (302)	C8H12NO2 (154)	e
C18H24NO3 (302)	C10H13O (149)	f
C18H24NO3 (302)	C8H9O2 (137)	d
C18H24NO3 (302)	C7H7O (107)	b
C10H16NO (166)	C10H13O (149)	IT
C10H16NO (166)	C7H7O (107)	IT
C8H9O2 (137)	C8H7O (119)	IT
C8H9O2 (137)	C7H9O (109)	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。

KOX00722p	302 C18H24NO3	166 C10H16NO	154 C8H12NO2	149 C10H13O	137 C8H9O2	119 C8H7O	109 C7H9O	107 C7H7O	91 C7H7	77 C6H5	65 C5H5
302 C18H24NO3
166 C10H16NO	C8H8O2
154 C8H12NO2	C10H12O
149 C10H13O	C8H11NO2	H3N
137 C8H9O2	C10H15NO		H3N
119 C8H7O	C10H17NO2	C2H9N	H5NO	C2H6	H2O
109 C7H9O	C11H15NO2	C3H7N	CH3NO	C3H4	CO
107 C7H7O	C11H17NO2	C3H9N	CH5NO	C3H6	CH2O	C	H2
91 C7H7	C11H17NO3	C3H9NO	CH5NO2	C3H6O	CH2O2	CO	H2O	O
77 C6H5	C12H19NO3	C4H11NO	C2H7NO2	C4H8O	C2H4O2	C2H2O	CH4O	CH2O	CH2
65 C5H5	C13H19NO3	C5H11NO	C3H7NO2	C5H8O	C3H4O2	C3H2O	C2H4O	C2H2O	C2H2	C

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

Next Page>(pos/neg) Last Page>>(pos/neg)

@@ Line 2: / Line 2: @@
 &&C18H24NO3&&C10H16NO&&C8H12NO2&&C10H13O&&C8H9O2&&C8H7O&&C7H9O&&C7H7O&&C7H7&&C6H5&&C5H5&&
-&&C18H24NO3: C10H16NO C8H12NO2 C10H13O C8H9O2 C8H7O** C7H9O** C7H7O C7H7** C6H5** C5H5**
+&&C18H24NO3: C10H16NO
-&&C10H16NO: C10H13O C8H7O* C7H9O* C7H7O C7H7** C6H5** C5H5**
+c
+&&C18H24NO3: C8H12NO2
+e
+&&C18H24NO3: C10H13O
+f
+&&C18H24NO3: C8H9O2
+d
+&&C18H24NO3: C8H7O** C7H9O**
+&&C18H24NO3: C7H7O
+b
+&&C18H24NO3: C7H7** C6H5** C5H5**
+&&C10H16NO: C10H13O
+IT
+&&C10H16NO: C8H7O* C7H9O*
+&&C10H16NO: C7H7O
+IT
+&&C10H16NO: C7H7** C6H5** C5H5**
 &&C8H12NO2: C8H9O2 C8H7O** C7H9O** C7H7O* C7H7** C6H5** C5H5**
 &&C10H13O: C8H7O* C7H9O* C7H7O C7H7** C6H5** C5H5**
-&&C8H9O2: C8H7O C7H9O C7H7O* C7H7** C6H5** C5H5**
+&&C8H9O2: C8H7O
+IT
+&&C8H9O2: C7H9O
+IT
+&&C8H9O2: C7H7O* C7H7** C6H5** C5H5**
 &&C8H7O: C7H7O* C7H7 C6H5** C5H5**
 &&C7H9O: C7H7O* C7H7 C6H5* C5H5**

IDs and Links
MassBank	Dobutamine
CAS	34368-04-2
Keio ID	D185+

MassBank:KOX00722p

Latest revision as of 13:43, 4 November 2009

Contents

[edit] Top 10 Similar Molecules of Dobutamine

[edit] Links

[edit] Annotations

[edit] Precursor-Product Relationship

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