Latest revision as of 13:43, 4 November 2009

All Molecules
KOX PR PBX COX

Pantothenate

[edit] Top 10 Similar Molecules of Pantothenate

Ranking	About scoring
KOX00288p Score:14.75 KOX00251p Score:14.44 KOX00029p Score:14.44 KOX00014p Score:14.44 KOX00012p Score:14.44 KOX00724p Score:10.99 KOX00676p Score:10.19 KOX00903p Score:9.61 KOX00041p Score:9.2 KOX00683p Score:8.99	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 C9H14NO3: KOX00236p Pages Related to Peak C7H12NO2: KOX00478p KOX00676p Pages Related to Peak C7H10NO: KOX00510p Pages Related to Peak C4H6NO3: KOX00012p KOX00014p KOX00029p KOX00251p Pages Related to Peak C6H9O2: KOX00041p KOX00205p KOX00715p KOX00820p Pages Related to Peak C5H11O2: KOX00288p Pages Related to Peak C4H4NO2: KOX00724p KOX00801p Pages Related to Peak C3H8NO2: KOX00008p KOX00010p KOX00018p KOX00083p KOX00560p KOX00662p KOX00663p KOX00683p KOX00737p KOX00843p KOX00903p Pages Related to Peak C5H12N: KOX00043p KOX00090p KOX00122p KOX00233p KOX00295p KOX00364p KOX00391p KOX00396p KOX00398p KOX00469p KOX00539p KOX00616p KOX00644p KOX00679p KOX00685p KOX00688p KOX00741p KOX00771p KOX00773p KOX00822p KOX00838p KOX00856p Pages Related to Peak C2H4NO2: KOX00012p KOX00014p KOX00024p KOX00029p KOX00051p KOX00069p KOX00086p KOX00122p KOX00140p KOX00167p KOX00251p KOX00254p KOX00268p KOX00288p KOX00308p KOX00335p KOX00343p KOX00393p KOX00406p KOX00454p KOX00582p KOX00593p KOX00646p KOX00676p KOX00702p KOX00729p KOX00748p KOX00766p Pages Related to Peak C3H6NO: KOX00008p KOX00010p KOX00018p KOX00083p KOX00147p KOX00167p KOX00223p KOX00225p KOX00288p KOX00292p KOX00641p KOX00642p KOX00654p KOX00663p KOX00683p KOX00718p KOX00739p KOX00740p KOX00772p KOX00794p KOX00815p KOX00852p KOX00868p Pages Related to Peak C3H4NO: KOX00012p KOX00014p KOX00029p KOX00140p KOX00251p KOX00554p KOX00646p KOX00701p KOX00724p KOX00833p KOX00893p KOX00903p Pages Related to Peak C5H7: KOX00016p KOX00041p KOX00043p KOX00067p KOX00069p KOX00095p KOX00126p KOX00174p KOX00197p KOX00290p KOX00292p KOX00343p KOX00347p KOX00393p KOX00420p KOX00469p KOX00491p 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 KOX00895p

[edit] Annotations

Precursor	Product	Comments
C9H18NO5 (220)	C9H16NO4 (202)	-H2O
C9H18NO5 (220)	C4H6NO3 (116)	d
C9H18NO5 (220)	C5H11O2 (103)	e
C9H18NO5 (220)	C3H8NO2 (90)	c
C9H14NO3 (184)	C7H12NO2 (142)	IT
C9H14NO3 (184)	C7H10NO (124)	IT
C9H14NO3 (184)	C6H9O2 (113)	IT
C7H12NO2 (142)	C6H9O2 (113)	IT
C7H12NO2 (142)	C4H4NO2* (98)	ITinc
C4H6NO3 (116)	C4H4NO2 (98)	IT
C4H6NO3 (116)	C2H4NO2* (74)	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。

KOX00499p	220 C9H18NO5	202 C9H16NO4	184 C9H14NO3	142 C7H12NO2	124 C7H10NO	116 C4H6NO3	113 C6H9O2	103 C5H11O2	98 C4H4NO2	90 C3H8NO2	86 C5H12N	74 C2H4NO2	72 C3H6NO	70 C3H4NO	67 C5H7
220 C9H18NO5
202 C9H16NO4	H2O
184 C9H14NO3	H4O2	H2O
142 C7H12NO2	C2H6O3	C2H4O2	C2H2O
124 C7H10NO	C2H8O4	C2H6O3	C2H4O2	H2O
116 C4H6NO3	C5H12O2	C5H10O	C5H8
113 C6H9O2	C3H9NO3	C3H7NO2	C3H5NO	CH3N
103 C5H11O2	C4H7NO3	C4H5NO2	C4H3NO	C2HN
98 C4H4NO2	C5H14O3	C5H12O2	C5H10O	C3H8		H2O
90 C3H8NO2	C6H10O3	C6H8O2	C6H6O	C4H4
86 C5H12N	C4H6O5	C4H4O4	C4H2O3	C2O2
74 C2H4NO2	C7H14O3	C7H12O2	C7H10O	C5H8		C2H2O			C2	CH4
72 C3H6NO	C6H12O4	C6H10O3	C6H8O2	C4H6O	C4H4	CO2				H2O
70 C3H4NO	C6H14O4	C6H12O3	C6H10O2	C4H8O	C4H6	CH2O2			CO	H4O			H2
67 C5H7	C4H11NO5	C4H9NO4	C4H7NO3	C2H5NO2	C2H3NO		CH2O2	H4O2			H5N

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

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@@ Line 2: / Line 2: @@
 &&C9H18NO5&&C9H16NO4&&C9H14NO3&&C7H12NO2&&C7H10NO&&C4H6NO3&&C6H9O2&&C5H11O2&&C4H4NO2&&C3H8NO2&&C5H12N&&C2H4NO2&&C3H6NO&&C3H4NO&&C5H7&&
-&&C9H18NO5: C9H16NO4 C4H6NO3 C5H11O2 C3H8NO2
+&&C9H18NO5: C9H16NO4
-&&C9H16NO4: C9H14NO3 C7H12NO2 C4H6NO3 C6H9O2 C5H11O2 C4H4NO2 C3H8NO2
+-H2O
-&&C9H14NO3: C7H12NO2 C7H10NO C4H6NO3 C6H9O2 C5H11O2 C4H4NO2 C3H8NO2 C5H7
+&&C9H18NO5: C9H14NO3** C7H12NO2** C7H10NO**
-&&C7H12NO2: C7H10NO C6H9O2 C5H11O2
+&&C9H18NO5: C4H6NO3
+d
+&&C9H18NO5: C6H9O2**
+&&C9H18NO5: C5H11O2
+e
+&&C9H18NO5: C4H4NO2**
+&&C9H18NO5: C3H8NO2
+c
+&&C9H18NO5: C2H4NO2** C5H7**
+&&C9H16NO4: C9H14NO3 C7H12NO2 C7H10NO** C4H6NO3 C6H9O2 C5H11O2 C4H4NO2 C3H8NO2 C2H4NO2** C5H7**
+&&C9H14NO3: C7H12NO2
+IT
+&&C9H14NO3: C7H10NO
+IT
+&&C9H14NO3: C4H6NO3
+&&C9H14NO3: C6H9O2
+IT
+&&C9H14NO3: C5H11O2 C4H4NO2 C3H8NO2 C2H4NO2** C5H7
+&&C7H12NO2: C7H10NO
+&&C7H12NO2: C6H9O2
+IT
+&&C7H12NO2: C5H11O2
+&&C7H12NO2: C4H4NO2*
+ITinc
+&&C7H12NO2: C3H8NO2* C2H4NO2** C5H7**
 &&C7H10NO: C5H7
 &&C4H6NO3: C4H4NO2
+IT
+&&C4H6NO3: C2H4NO2*
+ITinc
+&&C6H9O2: C5H7**
+&&C5H11O2: C5H7**
+&&C4H4NO2: C2H4NO2*
+&&C3H8NO2: C2H4NO2* C3H4NO*
+&&C5H12N: C5H7*
+&&C3H6NO: C3H4NO*
 }}

IDs and Links
MassBank	Pantothenate
CAS	79-83-4
Keio ID	P032+

MassBank:KOX00499p

Latest revision as of 13:43, 4 November 2009

Contents

[edit] Top 10 Similar Molecules of Pantothenate

[edit] Links

[edit] Annotations

[edit] Precursor-Product Relationship

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