MassBank:KOX00698p

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All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Diethanolamine

IDs and Links
MassBank	Diethanolamine
CAS	111-42-2
Keio ID	D033+

Top 10 Similar Molecules of Diethanolamine

Ranking	About scoring
KOX00874p Score:18.77 KOX00749p Score:16.77 KOX00761p Score:12.74 KOX00750p Score:12.11 KOX00665p Score:11.95 KOX00911p Score:10.54 KOX00793p Score:10.54 KOX00313p Score:10.54 KOX00308p Score:10.54 KOX00136p Score:10.54	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
C4H12NO2 (106)	C4H10NO (88)	a
C4H12NO2 (106)	C2H8NO (62)	c
C4H12NO2 (106)	C2H6NO (60)	c

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。

KOX00698p	106 C4H12NO2	88 C4H10NO	70 C4H8N	68 C4H6N	62 C2H8NO	60 C2H6NO	56 C3H6N	55 C3H5N	54 C3H4N
106 C4H12NO2
88 C4H10NO	H2O
70 C4H8N	H4O2	H2O
68 C4H6N	H6O2	H4O	H2
62 C2H8NO	C2H4O	C2H2
60 C2H6NO	C2H6O	C2H4			H2
56 C3H6N	CH6O2	CH4O	CH2	C
55 C3H5N	CH7O2	CH5O	CH3	CH			H
54 C3H4N	CH8O2	CH6O	CH4	CH2			H2	H

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