MassBank:KOX00231p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Ethionamide

IDs and Links
MassBank	Ethionamide
CAS	536-33-4
Keio ID	E012+

Top 10 Similar Molecules of Ethionamide

Ranking	About scoring
KOX00697p Score:30.04 KOX00720p Score:30 KOX00912p Score:23.74 KOX00811p Score:23.74 KOX00510p Score:23.74 KOX00886p Score:23.53 KOX00840p Score:23.47 KOX00719p Score:22.59 KOX00647p Score:21.86 KOX00788p Score:20.8	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
C8H11N2S (167)	C7H10NS (140)	a
C8H11N2S (167)	C8H9N2 (133)	d
C8H11N2S (167)	C7H9N (107)	b,rad.
C8H11N2S (167)	C7H8N (106)	b
C7H10NS (140)	C7H9N* (107)	ITinc

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。

KOX00231p	167 C8H11N2S	140 C7H10NS	133 C8H9N2	125 C6H7NS	107 C7H9N	106 C7H8N	93 C6H7N	92 C6H6N	80 C5H6N	79 C6H7	78 C5H4N	77 C6H5	65 C5H5	51 C4H3
167 C8H11N2S
140 C7H10NS	CHN
133 C8H9N2	H2S
125 C6H7NS	C2H4N	CH3
107 C7H9N	CH2NS	HS	CN
106 C7H8N	CH3NS	H2S	CHN		H
93 C6H7N	C2H4NS	CH3S	C2H2N	S	CH2	CH
92 C6H6N	C2H5NS	CH4S	C2H3N	HS	CH3	CH2	H
80 C5H6N	C3H5NS	C2H4S	C3H3N	CHS	C2H3	C2H2	CH	C
79 C6H7	C2H4N2S	CH3NS	C2H2N2	NS	CH2N	CHN	N
78 C5H4N	C3H7NS	C2H6S	C3H5N	CH3S	C2H5	C2H4	CH3	CH2	H2
77 C6H5	C2H6N2S	CH5NS	C2H4N2	H2NS	CH4N	CH3N	H2N	HN		H2
65 C5H5	C3H6N2S	C2H5NS	C3H4N2	CH2NS	C2H4N	C2H3N	CH2N	CHN	HN	CH2		C
51 C4H3	C4H8N2S	C3H7NS	C4H6N2	C2H4NS	C3H6N	C3H5N	C2H4N	C2H3N	CH3N	C2H4	CHN	C2H2	CH2

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