Revision as of 15:26, 6 July 2009

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KOX PR PBX COX

Citrulline

Top 10 Similar Molecules of Citrulline

Ranking	About scoring
KOX00676p Score:19.4 KOX00848p Score:18.42 KOX00024p Score:18.42 KOX00474p Score:17.79 KOX00744p Score:17.68 KOX00642p Score:17.68 KOX00547p Score:17.68 KOX00487p Score:16.57 KOX00124p Score:14.57 KOX00818p Score:13.93	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 C6H8NO3: KOX00124p Pages Related to Peak C5H10NO2: KOX00024p KOX00029p KOX00064p KOX00440p KOX00474p KOX00478p KOX00487p KOX00635p KOX00676p KOX00818p KOX00848p Pages Related to Peak C5H11N2O: KOX00024p KOX00223p KOX00306p KOX00474p KOX00818p KOX00848p KOX00903p Pages Related to Peak C5H8NO2: KOX00083p KOX00102p KOX00288p KOX00547p KOX00642p KOX00682p KOX00740p KOX00744p Pages Related to Peak C5H9N2O: KOX00676p KOX00888p Pages Related to Peak C5H9N2: KOX00024p KOX00086p KOX00229p KOX00233p KOX00308p KOX00396p KOX00478p KOX00552p KOX00648p KOX00653p KOX00676p KOX00750p KOX00791p KOX00793p KOX00848p KOX00911p Pages Related to Peak C5H6NO: KOX00067p KOX00102p KOX00124p KOX00288p KOX00292p KOX00531p KOX00547p KOX00642p KOX00730p KOX00736p KOX00739p KOX00740p KOX00744p KOX00745p KOX00757p KOX00760p KOX00788p KOX00794p KOX00795p KOX00800p KOX00810p KOX00826p KOX00840p KOX00847p KOX00886p Pages Related to Peak C4H8NO: KOX00002p KOX00083p KOX00102p KOX00205p KOX00276p KOX00292p KOX00335p KOX00368p KOX00547p KOX00642p KOX00662p KOX00715p KOX00739p KOX00740p KOX00744p KOX00795p KOX00888p Pages Related to Peak C4H8N: KOX00024p KOX00029p KOX00064p KOX00279p KOX00306p KOX00364p KOX00398p KOX00440p KOX00474p KOX00478p KOX00487p KOX00512p KOX00635p KOX00638p KOX00648p KOX00652p KOX00655p KOX00676p KOX00679p KOX00698p KOX00736p KOX00743p KOX00752p KOX00818p KOX00827p KOX00830p KOX00838p KOX00848p KOX00873p KOX00874p KOX00890p KOX00912p Pages Related to Peak C4H6N: KOX00041p KOX00051p KOX00056p KOX00062p KOX00086p KOX00136p KOX00215p KOX00229p KOX00308p KOX00313p KOX00325p KOX00335p KOX00487p KOX00508p KOX00547p KOX00642p KOX00662p KOX00698p KOX00744p KOX00749p KOX00750p KOX00757p KOX00791p KOX00793p KOX00887p KOX00911p Pages Related to Peak C4H5: KOX00006p KOX00032p KOX00079p KOX00124p KOX00241p KOX00245p KOX00292p KOX00302p KOX00422p KOX00462p KOX00474p KOX00487p KOX00491p KOX00672p KOX00691p KOX00719p KOX00720p KOX00736p KOX00752p KOX00757p KOX00760p KOX00775p KOX00784p KOX00788p KOX00810p KOX00811p KOX00817p KOX00825p KOX00853p KOX00863p KOX00912p

Annotations

Precursor	Product	Comments
C6H14N3O3 (176)	C6H11N2O3 (159)	-NH3
C6H14N3O3 (176)	C5H10NO2 (116)	b,-NH3
C6H14N3O3 (176)	C5H8NO2 (114)	b,-NH3
C6H11N2O3 (159)	C6H9N2O2 (141)	IT
C6H11N2O3 (159)	C5H11N2O (115)	IT
C6H11N2O3 (159)	C5H8NO2 (114)	IT
C6H11N2O3 (159)	C5H9N2O (113)	IT
C5H9N2O (113)	C5H6NO (96)	IT
C5H9N2O (113)	C4H8NO (86)	IT
C5H9N2O (113)	C4H8N (70)	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。

KOX00138p	176 C6H14N3O3	159 C6H11N2O3	142 C6H8NO3	141 C6H9N2O2	116 C5H10NO2	115 C5H11N2O	114 C5H8NO2	113 C5H9N2O	97 C5H9N2	96 C5H6NO	86 C4H8NO	70 C4H8N	68 C4H6N	53 C4H5
176 C6H14N3O3
159 C6H11N2O3	H3N
142 C6H8NO3	H6N2	H3N
141 C6H9N2O2	H5NO	H2O
116 C5H10NO2	CH4N2O	CHNO
115 C5H11N2O	CH3NO2	CO2
114 C5H8NO2	CH6N2O	CH3NO	CO	CHN	H2
113 C5H9N2O	CH5NO2	CH2O2		CO		H2
97 C5H9N2	CH5NO3	CH2O3		CO2		H2O		O
96 C5H6NO	CH8N2O2	CH5NO2	CH2O2	CH3NO	H4O	H5N	H2O	H3N
86 C4H8NO	C2H6N2O2	C2H3NO2	C2O2	C2HNO	CH2O	CH3N	CO	CHN
70 C4H8N	C2H6N2O3	C2H3NO3	C2O3	C2HNO2	CH2O2	CH3NO	CO2	CHNO	CHN		O
68 C4H6N	C2H8N2O3	C2H5NO3	C2H2O3	C2H3NO2	CH4O2	CH5NO	CH2O2	CH3NO	CH3N	CO	H2O	H2
53 C4H5	C2H9N3O3	C2H6N2O3	C2H3NO3	C2H4N2O2	CH5NO2	CH6N2O	CH3NO2	CH4N2O	CH4N2	CHNO	H3NO	H3N	HN

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

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@@ Line 2: / Line 2: @@
 &&C6H14N3O3&&C6H11N2O3&&C6H8NO3&&C6H9N2O2&&C5H10NO2&&C5H11N2O&&C5H8NO2&&C5H9N2O&&C5H9N2&&C5H6NO&&C4H8NO&&C4H8N&&C4H6N&&C4H5&&
-&&C6H14N3O3: C6H11N2O3 C6H8NO3** C6H9N2O2** C5H10NO2 C5H11N2O** C5H8NO2 C5H9N2O** C5H6NO** C4H8NO** C4H8N** C4H6N** C4H5**
+&&C6H14N3O3: C6H11N2O3
-&&C6H11N2O3: C6H8NO3 C6H9N2O2 C5H10NO2 C5H11N2O C5H8NO2 C5H9N2O C5H6NO** C4H8NO** C4H8N** C4H6N** C4H5**
+-NH3
+&&C6H14N3O3: C6H8NO3** C6H9N2O2**
+&&C6H14N3O3: C5H10NO2
+b,-NH3
+&&C6H14N3O3: C5H11N2O**
+&&C6H14N3O3: C5H8NO2
+b,-NH3
+&&C6H14N3O3: C5H9N2O** C5H6NO** C4H8NO** C4H8N** C4H6N** C4H5**
+&&C6H11N2O3: C6H8NO3
+&&C6H11N2O3: C6H9N2O2
+IT
+&&C6H11N2O3: C5H10NO2
+&&C6H11N2O3: C5H11N2O
+IT
+&&C6H11N2O3: C5H8NO2
+IT
+&&C6H11N2O3: C5H9N2O
+IT
+&&C6H11N2O3: C5H6NO** C4H8NO** C4H8N** C4H6N** C4H5**
 &&C6H8NO3: C5H8NO2 C5H6NO C4H8NO* C4H8N** C4H6N** C4H5**
 &&C6H9N2O2: C5H8NO2 C5H9N2O C5H6NO C4H8NO C4H8N** C4H6N** C4H5**
@@ Line 9: / Line 27: @@
 &&C5H11N2O: C5H9N2O* C5H6NO* C4H8NO C4H8N C4H6N C4H5
 &&C5H8NO2: C5H6NO C4H8NO* C4H8N C4H6N C4H5**
-&&C5H9N2O: C5H9N2* C5H6NO C4H8NO C4H8N C4H6N C4H5
+&&C5H9N2O: C5H9N2*
+&&C5H9N2O: C5H6NO
+IT
+&&C5H9N2O: C4H8NO
+IT
+&&C5H9N2O: C4H8N
+IT
+&&C5H9N2O: C4H6N C4H5
 &&C5H6NO: C4H6N C4H5
 &&C4H8NO: C4H8N* C4H6N* C4H5*

IDs and Links
MassBank	Citrulline
CAS	372-75-8
Keio ID	C013+

MassBank:KOX00138p

Revision as of 15:26, 6 July 2009

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Top 10 Similar Molecules of Citrulline

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Annotations

Precursor-Product Relationship

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