Latest revision as of 13:43, 4 November 2009

All Molecules
KOX PR PBX COX

Specitinomycin

[edit] Top 10 Similar Molecules of Specitinomycin

Ranking	About scoring
KOX00024p Score:18.59 KOX00687p Score:14.37 KOX00225p Score:14.18 KOX00794p Score:12.45 KOX00740p Score:12.45 KOX00739p Score:12.45 KOX00292p Score:12.45 KOX00095p Score:10.38 KOX00676p Score:10.21 KOX00769p Score:9.87	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 C8H17N2O3: KOX00095p KOX00295p Pages Related to Peak C7H12NO3: KOX00024p KOX00225p Pages Related to Peak C7H10NO2: KOX00024p Pages Related to Peak C7H8NO: KOX00422p KOX00491p KOX00671p KOX00676p Pages Related to Peak C6H10NO: KOX00024p KOX00512p KOX00687p KOX00769p Pages Related to Peak C5H8NO: KOX00051p KOX00064p KOX00067p KOX00102p KOX00124p KOX00292p KOX00440p KOX00459p KOX00547p KOX00676p KOX00687p KOX00736p KOX00739p KOX00740p KOX00794p KOX00795p Pages Related to Peak C6H8N: KOX00006p KOX00034p KOX00073p KOX00107p KOX00154p KOX00221p KOX00236p KOX00302p KOX00325p KOX00328p KOX00359p KOX00422p KOX00491p KOX00510p KOX00643p KOX00647p KOX00648p KOX00657p KOX00671p KOX00673p KOX00694p KOX00697p KOX00703p KOX00713p KOX00720p KOX00766p KOX00767p KOX00788p KOX00800p KOX00805p KOX00809p KOX00811p KOX00815p KOX00840p KOX00886p KOX00890p KOX00912p Pages Related to Peak C5H10N: KOX00041p KOX00069p KOX00095p KOX00343p KOX00347p KOX00393p KOX00420p KOX00459p KOX00508p KOX00647p KOX00648p KOX00654p KOX00655p KOX00659p KOX00661p KOX00687p KOX00766p KOX00769p KOX00811p KOX00861p KOX00862p KOX00890p KOX00900p Pages Related to Peak C4H6NO: KOX00022p KOX00067p KOX00102p KOX00225p KOX00254p KOX00259p KOX00268p KOX00270p KOX00281p KOX00290p KOX00292p KOX00306p KOX00401p KOX00454p KOX00476p KOX00529p KOX00547p KOX00586p KOX00588p KOX00590p KOX00593p KOX00702p KOX00705p KOX00721p KOX00729p KOX00733p KOX00736p KOX00739p KOX00740p KOX00778p KOX00794p KOX00795p KOX00905p Pages Related to Peak C3H6NO: KOX00008p KOX00010p KOX00018p KOX00083p KOX00147p KOX00167p KOX00223p KOX00225p KOX00288p KOX00292p KOX00499p KOX00641p KOX00642p KOX00654p KOX00663p KOX00683p KOX00718p KOX00739p KOX00740p KOX00772p KOX00794p KOX00815p KOX00852p Pages Related to Peak C3H5O: KOX00174p KOX00573p KOX00586p KOX00593p KOX00640p KOX00659p KOX00662p KOX00721p KOX00778p KOX00893p KOX00907p

[edit] Annotations

Precursor	Product	Comments
C14H25N2O7 (333)	C13H20NO7 (302)	b[c]
C14H25N2O7 (333)	C8H17N2O3 (189)	a,-H2O
C7H10NO2 (140)	C7H8NO (122)	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。

KOX00868p	333 C14H25N2O7	302 C13H20NO7	284 C13H18NO6	266 C13H16NO5	208 C9H6NO5	189 C8H17N2O3	158 C7H12NO3	140 C7H10NO2	122 C7H8NO	112 C6H10NO	98 C5H8NO	94 C6H8N	84 C5H10N	84 C4H6NO	72 C3H6NO	57 C3H5O
333 C14H25N2O7
302 C13H20NO7	CH5N
284 C13H18NO6	CH7NO	H2O
266 C13H16NO5	CH9NO2	H4O2	H2O
208 C9H6NO5	C5H19NO2	C4H14O2	C4H12O	C4H10
189 C8H17N2O3	C6H8O4
158 C7H12NO3	C7H13NO4	C6H8O4	C6H6O3	C6H4O2		CH5N
140 C7H10NO2	C7H15NO5	C6H10O5	C6H8O4	C6H6O3		CH7NO	H2O
122 C7H8NO	C7H17NO6	C6H12O6	C6H10O5	C6H8O4		CH9NO2	H4O2	H2O
112 C6H10NO	C8H15NO6	C7H10O6	C7H8O5	C7H6O4		C2H7NO2	CH2O2	CO
98 C5H8NO	C9H17NO6	C8H12O6	C8H10O5	C8H8O4		C3H9NO2	C2H4O2	C2H2O	C2	CH2
94 C6H8N	C8H17NO7	C7H12O7	C7H10O6	C7H8O5		C2H9NO3	CH4O3	CH2O2	CO	H2O
84 C5H10N	C9H15NO7	C8H10O7	C8H8O6	C8H6O5		C3H7NO3	C2H2O3	C2O2		CO
84 C4H6NO	C10H19NO6	C9H14O6	C9H12O5	C9H10O4	C5O4	C4H11NO2	C3H6O2	C3H4O	C3H2	C2H4	CH2
72 C3H6NO	C11H19NO6	C10H14O6	C10H12O5	C10H10O4	C6O4	C5H11NO2	C4H6O2	C4H4O	C4H2	C3H4	C2H2			C
57 C3H5O	C11H20N2O6	C10H15NO6	C10H13NO5	C10H11NO4	C6HNO4	C5H12N2O2	C4H7NO2	C4H5NO	C4H3N	C3H5N	C2H3N			CHN	HN

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

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@@ Line 2: / Line 2: @@
 &&C14H25N2O7&&C13H20NO7&&C13H18NO6&&C13H16NO5&&C9H6NO5&&C8H17N2O3&&C7H12NO3&&C7H10NO2&&C7H8NO&&C6H10NO&&C5H8NO&&C6H8N&&C5H10N&&C4H6NO&&C3H6NO&&C3H5O&&
-&&C14H25N2O7: C13H20NO7 C13H18NO6** C13H16NO5** C8H17N2O3 C7H12NO3** C7H10NO2** C7H8NO**
+&&C14H25N2O7: C13H20NO7
+b[c]
+&&C14H25N2O7: C13H18NO6** C13H16NO5**
+&&C14H25N2O7: C8H17N2O3
+a,-H2O
+&&C14H25N2O7: C7H12NO3** C7H10NO2** C7H8NO**
 &&C13H20NO7: C13H18NO6 C13H16NO5** C7H12NO3 C7H10NO2 C7H8NO**
 &&C13H18NO6: C13H16NO5 C7H12NO3 C7H10NO2 C7H8NO
@@ Line 9: / Line 14: @@
 &&C7H12NO3: C7H10NO2 C7H8NO**
 &&C7H10NO2: C7H8NO
+IT
 &&C7H8NO: C5H8NO*
 &&C6H10NO: C5H8NO*

IDs and Links
MassBank	Specitinomycin
CAS	1695-77-8
Keio ID	S044+

MassBank:KOX00868p

Latest revision as of 13:43, 4 November 2009

Contents

[edit] Top 10 Similar Molecules of Specitinomycin

[edit] Links

[edit] Annotations

[edit] Precursor-Product Relationship

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