MassBank:KOX00213p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Diclofenac

IDs and Links
MassBank	Diclofenac
CAS	15307-86-5
Keio ID	D128+

Top 10 Similar Molecules of Diclofenac

Ranking	About scoring
KOX00804p Score:12.58 KOX00449p Score:5.94 KOX00238p Score:5.94 KOX00866p Score:5.13 KOX00840p Score:5.13 KOX00815p Score:5.13 KOX00767p Score:5.13 KOX00689p Score:5.13 KOX00656p Score:5.13 KOX00582p Score:5.13	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 C13H9ClN:   KOX00804p   Pages Related to Peak C13H10N:   KOX00238p  KOX00449p  KOX00804p   Pages Related to Peak C6H5O:   KOX00325p  KOX00582p  KOX00656p  KOX00689p  KOX00767p  KOX00815p  KOX00840p  KOX00866p   Pages Related to Peak C4H9:   KOX00272p  KOX00306p  KOX00401p  KOX00471p  KOX00536p  KOX00616p  KOX00623p  KOX00633p  KOX00672p  KOX00702p  KOX00705p  KOX00730p  KOX00739p  KOX00819p  KOX00851p  KOX00892p  KOX00909p

Annotations

Precursor	Product	Comments
C14H12Cl2NO2 (296)	C14H10Cl2NO (278)	c
C14H12Cl2NO2 (296)	C13H10Cl2N (250)	a
C13H10Cl2N (250)	C13H10ClN (215)	IT
C13H10Cl2N (250)	C13H9ClN (214)	IT
C13H10ClN (215)	C13H10N (180)	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。

KOX00213p	296 C14H12Cl2NO2	278 C14H10Cl2NO	250 C13H10Cl2N	215 C13H10ClN	214 C13H9ClN	180 C13H10N	179 C13H9N	178 C13H8N	93 C6H5O	57 C4H9
296 C14H12Cl2NO2
278 C14H10Cl2NO	H2O
250 C13H10Cl2N	CH2O2	CO
215 C13H10ClN	CH2ClO2	CClO	Cl
214 C13H9ClN	CH3ClO2	CHClO	HCl	H
180 C13H10N	CH2Cl2O2	CCl2O	Cl2	Cl
179 C13H9N	CH3Cl2O2	CHCl2O	HCl2	HCl	Cl	H
178 C13H8N	CH4Cl2O2	CH2Cl2O	H2Cl2	H2Cl	HCl	H2	H
93 C6H5O	C8H7Cl2NO	C8H5Cl2N
57 C4H9	C10H3Cl2NO2	C10HCl2NO	C9HCl2N	C9HClN	C9ClN	C9HN	C9N

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