MassBank:KOX00856p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Propranolol

IDs and Links
MassBank	Propranolol
CAS	525-66-6
Keio ID	P192+

Top 10 Similar Molecules of Propranolol

Ranking	About scoring
KOX00820p Score:15.99 KOX00762p Score:15.94 KOX00679p Score:13.03 KOX00471p Score:12.17 KOX00875p Score:11.83 KOX00838p Score:10.77 KOX00688p Score:10.77 KOX00364p Score:10.77 KOX00648p Score:10.69 KOX00895p Score:9.53	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
C16H22NO2 (260)	C11H9O (157)	f
C16H22NO2 (260)	C10H9O (145)	g
C16H22NO2 (260)	C10H7 (127)	h
C16H22NO2 (260)	C6H14NO (116)	i,-H2O
C16H22NO2 (260)	C4H10N (72)	b
C13H11O (183)	C13H9 (165)	IT
C13H11O (183)	C12H11 (155)	IT
C6H14NO (116)	C6H12N (98)	IT
C6H14NO (116)	C5H12N (86)	IT
C6H14NO (116)	C3H8NO (74)	IT
C6H14NO (116)	C4H10N (72)	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。

KOX00856p	260 C16H22NO2	183 C13H11O	165 C13H9	157 C11H9O	155 C12H11	145 C10H9O	141 C11H9	127 C10H7	116 C6H14NO	98 C6H12N	86 C5H12N	74 C3H8NO	72 C4H10N	58 C3H8N	56 C3H6N
260 C16H22NO2
183 C13H11O	C3H11NO
165 C13H9	C3H13NO2	H2O
157 C11H9O	C5H13NO	C2H2
155 C12H11	C4H11NO2	CO
145 C10H9O	C6H13NO	C3H2		C
141 C11H9	C5H13NO2	C2H2O	C2	O	CH2
127 C10H7	C6H15NO2	C3H4O	C3H2	CH2O	C2H4	H2O	CH2
116 C6H14NO	C10H8O
98 C6H12N	C10H10O2								H2O
86 C5H12N	C11H10O2								CH2O	C
74 C3H8NO	C13H14O								C3H6
72 C4H10N	C12H12O2								C2H4O	C2H2	CH2
58 C3H8N	C13H14O2								C3H6O	C3H4	C2H4	O	CH2
56 C3H6N	C13H16O2								C3H8O	C3H6	C2H6	H2O	CH4	H2

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