MassBank:KOX00762p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Ismelin

IDs and Links
MassBank	Ismelin
CAS	55-65-2
Keio ID	I063+

Top 10 Similar Molecules of Ismelin

Ranking	About scoring
KOX00875p Score:17.97 KOX00478p Score:16.54 KOX00856p Score:15.94 KOX00233p Score:15.44 KOX00676p Score:13.96 KOX00420p Score:13.65 KOX00347p Score:13.65 KOX00645p Score:13.58 KOX00043p Score:13.58 KOX00343p Score:13.34	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
C10H23N4 (199)	C9H18N (140)	a
C10H23N4 (199)	C3H8N3 (86)	b
C10H23N4 (199)	C5H9 (69)	x
C10H23N4 (199)	C5H7 (67)	x
C9H18N (140)	C6H12N (98)	IT
C9H18N (140)	C4H10N (72)	IT
C9H18N (140)	C5H9 (69)	IT
C9H18N (140)	C4H7 (55)	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。

KOX00762p	199 C10H23N4	140 C9H18N	98 C6H12N	86 C3H8N3	77 C6H5	72 C4H10N	69 C5H9	67 C5H7	58 C3H8N	56 C3H6N	55 C4H7	55 C2H3N2
199 C10H23N4
140 C9H18N	CH5N3
98 C6H12N	C4H11N3	C3H6
86 C3H8N3	C7H15N
77 C6H5	C4H18N4	C3H13N	H7N
72 C4H10N	C6H13N3	C5H8	C2H2
69 C5H9	C5H14N4	C4H9N	CH3N
67 C5H7	C5H16N4	C4H11N	CH5N				H2
58 C3H8N	C7H15N3	C6H10	C3H4	N2		CH2
56 C3H6N	C7H17N3	C6H12	C3H6	H2N2		CH4			H2
55 C4H7	C6H16N4	C5H11N	C2H5N			H3N	CH2	C
55 C2H3N2	C8H20N2			CH5N

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