MassBank:KOX00903p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Ala-Ala

IDs and Links
MassBank	Ala-Ala
CAS
Keio ID	A155+

Top 10 Similar Molecules of Ala-Ala

Ranking	About scoring
KOX00223p Score:23.33 KOX00646p Score:18.4 KOX00818p Score:16.22 KOX00474p Score:16.22 KOX00254p Score:14.9 KOX00251p Score:13.94 KOX00024p Score:10.97 KOX00683p Score:10.56 KOX00029p Score:10.48 KOX00012p Score:10.48	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
C6H13N2O3 (161)	C6H11N2O2 (143)	-H2O
C6H13N2O3 (161)	C5H11N2O (115)	a
C6H13N2O3 (161)	C3H8NO2 (90)	b
C6H13N2O3 (161)	C3H7N2O (87)	c
C6H13N2O3 (161)	C3H4NO (70)	d
C6H13N2O3 (161)	C2H6N (44)	e
C5H11N2O (115)	C3H7N2O (87)	IT
C5H11N2O (115)	C3H4NO (70)	IT
C5H11N2O (115)	C2H6N (44)	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。

KOX00903p	161 C6H13N2O3	143 C6H11N2O2	133 C5H13N2O2	129 C6H9O3	115 C5H11N2O	101 C5H9O2	90 C3H8NO2	87 C3H7N2O	77 C6H5	70 C3H4NO	69 C5H9	59 C3H7O	44 C2H6N
161 C6H13N2O3
143 C6H11N2O2	H2O
133 C5H13N2O2	CO
129 C6H9O3	H4N2
115 C5H11N2O	CH2O2	CO	H2O
101 C5H9O2	CH4N2O	CH2N2	H4N2	CO
90 C3H8NO2	C3H5NO	C3H3N	C2H5N
87 C3H7N2O	C3H6O2	C3H4O	C2H6O		C2H4
77 C6H5	H8N2O3	H6N2O2		H4O3
70 C3H4NO	C3H9NO2	C3H7NO	C2H9NO		C2H7N		H4O	H3N
69 C5H9	CH4N2O3	CH2N2O2	H4N2O2	CO3	H2N2O	O2
59 C3H7O	C3H6N2O2	C3H4N2O	C2H6N2O	C3H2O2	C2H4N2	C2H2O	HNO	N2
44 C2H6N	C4H7NO3	C4H5NO2	C3H7NO2		C3H5NO		CH2O2	CHNO

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