MassBank:KOX00138p

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All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Citrulline

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

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。

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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

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