MassBank:KOX00826p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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2-Picolate

IDs and Links
MassBank	2-Picolate
CAS	98-98-6
Keio ID	P045+

Top 10 Similar Molecules of 2-Picolate

Ranking	About scoring
KOX00730p Score:25.3 KOX00531p Score:22.25 KOX00462p Score:21.23 KOX00847p Score:19.76 KOX00810p Score:19.76 KOX00757p Score:16.28 KOX00760p Score:15.99 KOX00840p Score:14.51 KOX00745p Score:14.51 KOX00900p Score:11.92	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
C6H6NO2 (124)	C6H4NO (106)	b
C6H6NO2 (124)	C5H6NO (96)	x
C6H6NO2 (124)	C5H4N (78)	a
C6H6NO2 (124)	C3H2N (52)	c
C6H6NO2 (124)	C4H3 (51)	d

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。

KOX00826p	124 C6H6NO2	106 C6H4NO	96 C5H6NO	78 C5H4N	52 C3H2N	51 C4H3
124 C6H6NO2
106 C6H4NO	H2O
96 C5H6NO	CO
78 C5H4N	CH2O2	CO	H2O
52 C3H2N	C3H4O2	C3H2O	C2H4O	C2H2
51 C4H3	C2H3NO2	C2HNO	CH3NO	CHN

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