MassBank:KOX00022p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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N-Acetylglutamate

IDs and Links
MassBank	N-Acetylglutamate
CAS	1188-37-0
Keio ID	A031+

Top 10 Similar Molecules of N-Acetylglutamate

Ranking	About scoring
KOX00281p Score:25.77 KOX00270p Score:25.77 KOX00259p Score:25.77 KOX00225p Score:19.83 KOX00733p Score:15.75 KOX00529p Score:15.75 KOX00476p Score:15.75 KOX00268p Score:15.75 KOX00254p Score:15.75 KOX00905p Score:14.89	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
C7H12NO5 (190)	C7H10NO4 (172)	-H2O
C7H12NO5 (190)	C5H10NO4 (148)	c
C7H12NO5 (190)	C6H10NO3 (144)	a[b]
C7H10NO4 (172)	C6H10NO3 (144)	IT
C7H10NO4 (172)	C5H8NO3 (130)	IT
C5H10NO4 (148)	C5H8NO3 (130)	IT
C5H10NO4 (148)	C4H8NO2 (102)	IT
C6H10NO3 (144)	C4H8NO2 (102)	IT
C6H10NO3 (144)	C4H6NO (84)	IT
C5H8NO3 (130)	C4H6NO (84)	IT
C4H8NO2 (102)	C4H6NO (84)	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。

KOX00022p	190 C7H12NO5	172 C7H10NO4	148 C5H10NO4	144 C6H10NO3	130 C5H8NO3	102 C4H8NO2	85 C4H5O2	84 C4H6NO	56 C3H6N
190 C7H12NO5
172 C7H10NO4	H2O
148 C5H10NO4	C2H2O	C2
144 C6H10NO3	CH2O2	CO
130 C5H8NO3	C2H4O2	C2H2O	H2O	CH2
102 C4H8NO2	C3H4O3	C3H2O2	CH2O2	C2H2O	CO
85 C4H5O2	C3H7NO3	C3H5NO2	CH5NO2	C2H5NO	CH3NO	H3N
84 C4H6NO	C3H6O4	C3H4O3	CH4O3	C2H4O2	CH2O2	H2O
56 C3H6N	C4H6O5	C4H4O4	C2H4O4	C3H4O3	C2H2O3	CH2O2		CO

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