MassBank:KOX00552p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Ranitidine

IDs and Links
MassBank	Ranitidine
CAS
Keio ID	R041+

Top 10 Similar Molecules of Ranitidine

Ranking	About scoring
KOX00648p Score:10.72 KOX00890p Score:6.23 KOX00736p Score:5.53 KOX00245p Score:5.53 KOX00241p Score:5.53 KOX00197p Score:5.53 KOX00124p Score:5.53 KOX00911p Score:4.49 KOX00848p Score:4.49 KOX00793p Score:4.49	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 C5H10N2:   KOX00648p  KOX00890p   Pages Related to Peak C5H9N2:   KOX00024p  KOX00086p  KOX00138p  KOX00229p  KOX00233p  KOX00308p  KOX00396p  KOX00478p  KOX00648p  KOX00653p  KOX00676p  KOX00750p  KOX00791p  KOX00793p  KOX00848p  KOX00911p   Pages Related to Peak C5H5O:   KOX00124p  KOX00197p  KOX00241p  KOX00245p  KOX00736p

Annotations

Precursor	Product	Comments
C13H23N4O3S (315)	C11H16N3O3S (270)	e
C13H23N4O3S (315)	C5H10N3O2S (176)	c
C13H23N4O3S (315)	C8H12NOS (170)	b
C13H23N4O3S (315)	C5H10N3O2 (144)	f
C13H23N4O3S (315)	C4H8N3O2 (130)	a
C5H10N3O2S (176)	C4H8N3O2 (130)	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。

KOX00552p	315 C13H23N4O3S	270 C11H16N3O3S	176 C5H10N3O2S	170 C8H12NOS	144 C5H10N3O2	130 C4H8N3O2	125 C6H5OS	98 C5H10N2	97 C5H9N2	81 C5H5O
315 C13H23N4O3S
270 C11H16N3O3S	C2H7N
176 C5H10N3O2S	C8H13NO	C6H6O
170 C8H12NOS	C5H11N3O2	C3H4N2O2
144 C5H10N3O2	C8H13NOS	C6H6OS	S
130 C4H8N3O2	C9H15NOS	C7H8OS	CH2S		CH2
125 C6H5OS	C7H18N4O2	C5H11N3O2		C2H7N
98 C5H10N2	C8H13N2O3S	C6H6NO3S	NO2S		NO2
97 C5H9N2	C8H14N2O3S	C6H7NO3S	HNO2S		HNO2			H
81 C5H5O	C8H18N4O2S	C6H11N3O2S	H5N3OS	C3H7NS	H5N3O		CS

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