Ojima:PR100851n

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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N-Acetyl-DL-aspartic acid

IDs and Links
MassBank	N-Acetyl-DL-aspartic acid
CAS	2545-40-6
Keio ID

Top 10 Similar Molecules of N-Acetyl-DL-aspartic acid

Ranking	About scoring
D037+ Score:10.79 A166+ Score:5.94 M024+ Score:5.94 P060+ Score:4.84 G008+ Score:4.84 G006+ Score:4.84 C044+ Score:4.84 A064+ Score:4.84 X004+ Score:4.84 S002+ Score:4.84	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 C5H8NO3:   A031+  E005+  F034+  G005+  G018+  G019+  G043+  O008+  P092+  G006+  G008+   Pages Related to Peak C3H6NO2:   A016+  A017+  A039+  C015+  F025+  S002+  X004+  A064+  C044+  D037+  P060+   Pages Related to Peak C2H4NO:   D037+  M024+  A166+

Annotations

Precursor	Product	Comments
(0)	(0)	KOX00087

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。

PR100851n	174 C6H8NO5	156 C6H6NO4	130 C5H8NO3	115 C4H3O4	114 C4H4NO3	88 C3H6NO2	58 C2H4NO
174 C6H8NO5
156 C6H6NO4	H2O
130 C5H8NO3	CO2
115 C4H3O4	C2H5NO	C2H3N
114 C4H4NO3	C2H4O2	C2H2O	CH4
88 C3H6NO2	C3H2O3	C3O2	C2H2O
58 C2H4NO	C4H4O4	C4H2O3	C3H4O2		C2O2	CH2O

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