Revision as of 13:57, 6 July 2009

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KOX PR PBX COX

Bestatin

Top 10 Similar Molecules of Bestatin

Ranking	About scoring
KOX00807p Score:25.87 KOX00485p Score:20 KOX00053p Score:20 KOX00872p Score:14.98 KOX00747p Score:14.98 KOX00649p Score:14.98 KOX00879p Score:14.39 KOX00797p Score:14.39 KOX00604p Score:14.39 KOX00424p Score:14.39	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。

Links

Page list for each fragment
Pages Related to Peak C15H18NO: KOX00865p Pages Related to Peak C8H16NO4: KOX00687p Pages Related to Peak C8H14NO3: KOX00233p KOX00687p Pages Related to Peak C9H12NO: KOX00514p KOX00526p KOX00807p KOX00815p KOX00870p Pages Related to Peak C7H14NO2: KOX00652p KOX00659p KOX00676p Pages Related to Peak C9H9O: KOX00445p KOX00807p KOX00895p Pages Related to Peak C8H10N: KOX00053p KOX00236p KOX00485p KOX00635p KOX00647p KOX00713p KOX00800p KOX00811p KOX00857p Pages Related to Peak C9H7: KOX00325p KOX00328p KOX00377p KOX00379p KOX00424p KOX00433p KOX00471p KOX00582p KOX00604p KOX00674p KOX00767p KOX00797p KOX00798p KOX00807p KOX00808p KOX00866p KOX00879p Pages Related to Peak C8H7: KOX00053p KOX00374p KOX00377p KOX00379p KOX00381p KOX00424p KOX00445p KOX00485p KOX00604p KOX00649p KOX00658p KOX00703p KOX00719p KOX00720p KOX00723p KOX00738p KOX00747p KOX00763p KOX00797p KOX00807p KOX00811p KOX00828p KOX00860p KOX00865p KOX00872p KOX00878p KOX00879p Pages Related to Peak C7H9: KOX00053p KOX00298p KOX00485p KOX00645p KOX00649p KOX00747p KOX00770p KOX00872p KOX00875p Pages Related to Peak C7H7: KOX00053p KOX00120p 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 KOX00722p 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 C5H12N: KOX00043p KOX00090p KOX00233p KOX00295p KOX00364p KOX00391p KOX00396p KOX00398p KOX00469p KOX00499p KOX00539p KOX00616p KOX00644p KOX00679p KOX00685p KOX00688p KOX00741p KOX00771p KOX00773p KOX00822p KOX00838p KOX00856p Pages Related to Peak C6H5: KOX00006p KOX00034p KOX00041p KOX00043p KOX00053p KOX00064p KOX00073p KOX00118p KOX00120p 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 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 C3H8NO: KOX00268p KOX00406p KOX00586p KOX00593p KOX00640p KOX00662p KOX00743p KOX00778p KOX00856p KOX00888p Pages Related to Peak C2H4NO2: KOX00012p KOX00014p KOX00024p KOX00029p KOX00051p KOX00069p KOX00086p KOX00140p KOX00167p KOX00251p KOX00254p KOX00268p KOX00288p KOX00308p KOX00335p KOX00343p KOX00393p KOX00406p KOX00454p KOX00499p KOX00582p KOX00593p KOX00646p KOX00676p KOX00702p KOX00729p KOX00748p KOX00766p Pages Related to Peak C3H7O: KOX00039p KOX00079p KOX00251p KOX00254p KOX00288p KOX00456p KOX00665p KOX00755p KOX00903p

Annotations

Precursor	Product	Comments
C16H25N2O4 (309)	C15H23N2O2 (263)	a
C16H25N2O4 (309)	C8H16NO4 (190)	g
C16H25N2O4 (309)	C9H12NO (150)	h
C16H25N2O4 (309)	C8H10N (120)	c
C16H25N2O4 (309)	C7H9 (93)	d
C16H25N2O4 (309)	C7H7 (91)	d
C16H25N2O4 (309)	C6H5 (77)	e
C7H14NO2 (144)	C5H12N (86)	IT
C8H10N (120)	C8H7 (103)	IT
C8H10N (120)	C7H9 (93)	IT
C8H10N (120)	C7H7 (91)	IT

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。

KOX00122p	309 C16H25N2O4	263 C15H23N2O2	228 C15H18NO	190 C8H16NO4	172 C8H14NO3	150 C9H12NO	144 C7H14NO2	133 C9H9O	120 C8H10N	115 C9H7	103 C8H7	93 C7H9	91 C7H7	86 C5H12N	77 C6H5	74 C3H8NO	74 C2H4NO2	59 C3H7O
309 C16H25N2O4
263 C15H23N2O2	CH2O2
228 C15H18NO	CH7NO3	H5NO
190 C8H16NO4	C8H9N
172 C8H14NO3	C8H11NO			H2O
150 C9H12NO	C7H13NO3	C6H11NO	C6H6
144 C7H14NO2	C9H11NO2	C8H9N		CH2O2	CO
133 C9H9O	C7H16N2O3	C6H14N2O	C6H9N			H3N
120 C8H10N	C8H15NO4	C7H13NO2	C7H8O	H6O4	H4O3	CH2O
115 C9H7	C7H18N2O4	C6H16N2O2	C6H11NO			H5NO		H2O
103 C8H7	C8H18N2O4	C7H16N2O2	C7H11NO	H9NO4	H7NO3	CH5NO		CH2O	H3N	C
93 C7H9	C9H16N2O4	C8H14N2O2	C8H9NO	CH7NO4	CH5NO3	C2H3NO	H5NO2	C2O	CHN
91 C7H7	C9H18N2O4	C8H16N2O2	C8H11NO	CH9NO4	CH7NO3	C2H5NO	H7NO2	C2H2O	CH3N	C2	C	H2
86 C5H12N	C11H13NO4	C10H11NO2	C10H6O	C3H4O4	C3H2O3	C4O	C2H2O2
77 C6H5	C10H20N2O4	C9H18N2O2	C9H13NO	C2H11NO4	C2H9NO3	C3H7NO	CH9NO2	C3H4O	C2H5N	C3H2	C2H2	CH4	CH2
74 C3H8NO	C13H17NO3	C12H15NO	C12H10	C5H8O3	C5H6O2	C6H4	C4H6O
74 C2H4NO2	C14H21NO2	C13H19N		C6H12O2	C6H10O		C5H10
59 C3H7O	C13H18N2O3	C12H16N2O	C12H11N	C5H9NO3	C5H7NO2	C6H5N	C4H7NO	C6H2								HN

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@@ Line 2: / Line 2: @@
 &&C16H25N2O4&&C15H23N2O2&&C15H18NO&&C8H16NO4&&C8H14NO3&&C9H12NO&&C7H14NO2&&C9H9O&&C8H10N&&C9H7&&C8H7&&C7H9&&C7H7&&C5H12N&&C6H5&&C3H8NO&&C2H4NO2&&C3H7O&&
-&&C16H25N2O4: C15H23N2O2 C15H18NO** C8H16NO4 C8H14NO3** C9H12NO C7H14NO2** C9H9O** C8H10N C9H7** C8H7** C7H9 C7H7 C5H12N** C6H5 C2H4NO2** C3H7O**
+&&C16H25N2O4: C15H23N2O2
+a
+&&C16H25N2O4: C15H18NO**
+&&C16H25N2O4: C8H16NO4
+g
+&&C16H25N2O4: C8H14NO3**
+&&C16H25N2O4: C9H12NO
+h
+&&C16H25N2O4: C7H14NO2** C9H9O**
+&&C16H25N2O4: C8H10N
+c
+&&C16H25N2O4: C9H7** C8H7**
+&&C16H25N2O4: C7H9
+d
+&&C16H25N2O4: C7H7
+d
+&&C16H25N2O4: C5H12N**
+&&C16H25N2O4: C6H5
+e
+&&C16H25N2O4: C2H4NO2** C3H7O**
 &&C15H23N2O2: C15H18NO** C9H12NO C7H14NO2 C9H9O** C8H10N C9H7** C8H7** C7H9 C7H7 C5H12N C6H5 C2H4NO2** C3H7O**
 &&C15H18NO: C9H12NO* C9H9O C8H10N* C9H7 C8H7 C7H9 C7H7 C5H12N C6H5 C3H7O**
@@ Line 8: / Line 27: @@
 &&C8H14NO3: C7H14NO2 C8H10N* C8H7* C7H9* C7H7* C5H12N** C6H5* C2H4NO2 C3H7O**
 &&C9H12NO: C9H9O C8H10N C9H7** C8H7** C7H9 C7H7 C5H12N* C6H5 C3H7O**
-&&C7H14NO2: C7H9* C7H7* C5H12N C6H5* C2H4NO2 C3H7O**
+&&C7H14NO2: C7H9* C7H7*
+&&C7H14NO2: C5H12N
+IT
+&&C7H14NO2: C6H5* C2H4NO2 C3H7O**
 &&C9H9O: C9H7 C8H7 C7H9 C7H7 C6H5 C3H7O
-&&C8H10N: C8H7 C7H9 C7H7 C6H5
+&&C8H10N: C8H7
+IT
+&&C8H10N: C7H9
+IT
+&&C8H10N: C7H7
+IT
+&&C8H10N: C6H5
 &&C9H7: C8H7* C7H7* C6H5
 &&C8H7: C7H7* C6H5

IDs and Links
MassBank	Bestatin
CAS	58970-76-6
Keio ID	B018+

MassBank:KOX00122p

Revision as of 13:57, 6 July 2009

Contents

Top 10 Similar Molecules of Bestatin

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Annotations

Precursor-Product Relationship

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