MassBank:KOX00181p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Cimetidine

IDs and Links
MassBank	Cimetidine
CAS
Keio ID	C208+

Top 10 Similar Molecules of Cimetidine

Ranking	About scoring
KOX00799p Score:13.36 KOX00780p Score:12.8 KOX00443p Score:12.8 KOX00787p Score:9.28 KOX00315p Score:9.28 KOX00266p Score:9.28 KOX00081p Score:9.28 KOX00254p Score:8.77 KOX00676p Score:8.33 KOX00420p Score:8.33	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
C10H17N6S (253)	C9H15N4S (211)	d
C10H17N6S (253)	C7H14N3S (172)	e
C10H17N6S (253)	C5H11N4S (159)	b
C10H17N6S (253)	C3H7N4 (99)	c
C10H17N6S (253)	C5H7N2 (95)	a
C10H17N6S (253)	C3H4N3 (82)	c,-NH3
C9H15N4S (211)	C4H9N2S (117)	IT
C9H15N4S (211)	C5H7N2 (95)	IT
C7H14N3S (172)	C5H7N2 (95)	IT
C5H11N4S (159)	C4H10N3S (132)	IT
C5H11N4S (159)	C4H6N3S (128)	IT
C5H11N4S (159)	C4H9N2S (117)	IT
C5H11N4S (159)	C3H7N4 (99)	IT
C5H11N4S (159)	C3H4N3 (82)	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。

KOX00181p	253 C10H17N6S	211 C9H15N4S	172 C7H14N3S	159 C5H11N4S	132 C4H10N3S	128 C4H6N3S	117 C4H9N2S	103 C3H7N2S	99 C3H7N4	95 C5H7N2	82 C3H4N3	61 C2H5S	57 C2H5N2	55 C2H3N2	54 C3H4N
253 C10H17N6S
211 C9H15N4S	CH2N2
172 C7H14N3S	C3H3N3	C2HN
159 C5H11N4S	C5H6N2	C4H4
132 C4H10N3S	C6H7N3	C5H5N	C3H4	CHN
128 C4H6N3S	C6H11N3	C5H9N	C3H8	CH5N	H4
117 C4H9N2S	C6H8N4	C5H6N2	C3H5N	CH2N2	HN
103 C3H7N2S	C7H10N4	C6H8N2	C4H7N	C2H4N2	CH3N		CH2
99 C3H7N4	C7H10N2S	C6H8S		C2H4S
95 C5H7N2	C5H10N4S	C4H8N2S	C2H7NS	H4N2S
82 C3H4N3	C7H13N3S	C6H11NS	C4H10S	C2H7NS	CH6S	CH2S			H3N
61 C2H5S	C8H12N6	C7H10N4	C5H9N3	C3H6N4	C2H5N3	C2HN3	C2H4N2	CH2N2
57 C2H5N2	C8H12N4S	C7H10N2S	C5H9NS	C3H6N2S	C2H5NS	C2HNS	C2H4S	CH2S	CH2N2	C3H2
55 C2H3N2	C8H14N4S	C7H12N2S	C5H11NS	C3H8N2S	C2H7NS	C2H3NS	C2H6S	CH4S	CH4N2	C3H4	CHN		H2
54 C3H4N	C7H13N5S	C6H11N3S	C4H10N2S	C2H7N3S	CH6N2S	CH2N2S	CH5NS	H3NS	H3N3	C2H3N	N2

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