MassBank:KOX00894p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Velpar

IDs and Links
MassBank	Velpar
CAS	51235-04-2
Keio ID	V020+

Top 10 Similar Molecules of Velpar

Ranking	About scoring
KOX00104p Score:15.46 KOX00276p Score:13.41 KOX00754p Score:12.17 KOX00737p Score:9.84 KOX00147p Score:9.84 KOX00781p Score:9.43 KOX00664p Score:8.82 KOX00799p Score:7.18 KOX00762p Score:7.18 KOX00721p Score:7.18	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
C12H21N4O2 (253)	C6H11N4O2 (171)	c
C12H21N4O2 (253)	C5H10N3O (128)	d[f]
C12H21N4O2 (253)	C4H9N2 (85)	a
C12H21N4O2 (253)	C3H7N2 (71)	b
C12H21N4O2 (253)	C4H7 (55)	x
C6H11N4O2 (171)	C5H10N3O (128)	IT
C6H11N4O2 (171)	C3H5N2O2 (101)	IT
C6H11N4O2 (171)	C4H9N2 (85)	IT
C6H11N4O2 (171)	C3H7N2 (71)	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。

KOX00894p	253 C12H21N4O2	171 C6H11N4O2	128 C5H10N3O	114 C4H8N3O	101 C3H5N2O2	85 C4H9N2	71 C3H7N2	55 C4H7	55 C2H3N2
253 C12H21N4O2
171 C6H11N4O2	C6H10
128 C5H10N3O	C7H11NO	CHNO
114 C4H8N3O	C8H13NO	C2H3NO	CH2
101 C3H5N2O2	C9H16N2	C3H6N2
85 C4H9N2	C8H12N2O2	C2H2N2O2	CHNO
71 C3H7N2	C9H14N2O2	C3H4N2O2	C2H3NO	CHNO		CH2
55 C4H7	C8H14N4O2	C2H4N4O2	CH3N3O	HN3O		H2N2
55 C2H3N2	C10H18N2O2	C4H8N2O2	C3H7NO	C2H5NO	CH2O2	C2H6	CH4

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