MassBank:KOX00815p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Neostigmine

IDs and Links
MassBank	Neostigmine
CAS	114-80-7
Keio ID	N063+

Top 10 Similar Molecules of Neostigmine

Ranking	About scoring
KOX00840p Score:8.82 KOX00767p Score:8.82 KOX00325p Score:8.82 KOX00868p Score:7.84 KOX00667p Score:6.63 KOX00870p Score:5.53 KOX00807p Score:5.53 KOX00526p Score:5.53 KOX00514p Score:5.53 KOX00122p Score:5.53	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
C12H19N2O2 (223)	C11H16N2O2 (208)	b,rad.
C12H19N2O2 (223)	C9H12NO (150)	c
C12H19N2O2 (223)	C3H6NO (72)	a
C11H16N2O2 (208)	C3H6NO (72)	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。

KOX00815p	223 C12H19N2O2	208 C11H16N2O2	150 C9H12NO	94 C6H8N	93 C6H5O	72 C3H6NO
223 C12H19N2O2
208 C11H16N2O2	CH3
150 C9H12NO	C3H7NO	C2H4NO
94 C6H8N	C6H11NO2	C5H8NO2	C3H4O
93 C6H5O	C6H14N2O	C5H11N2O	C3H7N
72 C3H6NO	C9H13NO	C8H10NO	C6H6

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