Latest revision as of 13:43, 4 November 2009

All Molecules
KOX PR PBX COX

Diethanolamine

[edit] 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。

[edit] Links

Page list for each fragment
Pages Related to Peak C4H12NO2: KOX00665p KOX00874p Pages Related to Peak C4H10NO: KOX00024p KOX00665p KOX00682p KOX00874p Pages Related to Peak C4H8N: KOX00024p KOX00029p KOX00064p KOX00138p KOX00279p KOX00306p KOX00364p KOX00398p KOX00440p KOX00474p KOX00478p KOX00487p KOX00512p KOX00635p KOX00638p KOX00648p KOX00652p KOX00655p KOX00676p KOX00679p KOX00736p KOX00743p KOX00752p KOX00818p KOX00827p KOX00830p KOX00838p KOX00848p KOX00873p KOX00874p KOX00890p KOX00912p Pages Related to Peak C4H6N: KOX00041p KOX00051p KOX00056p KOX00062p KOX00086p KOX00136p KOX00138p KOX00215p KOX00229p KOX00308p KOX00313p KOX00325p KOX00335p KOX00487p KOX00508p KOX00547p KOX00642p KOX00662p KOX00744p KOX00749p KOX00750p KOX00757p KOX00791p KOX00793p KOX00887p KOX00911p Pages Related to Peak C2H8NO: KOX00726p Pages Related to Peak C2H6NO: KOX00012p KOX00083p KOX00102p KOX00292p KOX00547p KOX00554p KOX00641p KOX00710p KOX00739p KOX00740p KOX00750p KOX00782p KOX00794p KOX00884p KOX00905p Pages Related to Peak C3H6N: KOX00022p KOX00041p KOX00051p KOX00056p KOX00062p KOX00064p KOX00069p KOX00079p KOX00095p KOX00136p KOX00167p KOX00225p KOX00229p KOX00236p KOX00254p KOX00259p KOX00268p KOX00270p KOX00276p KOX00281p KOX00308p KOX00313p KOX00343p KOX00347p KOX00364p KOX00393p KOX00406p KOX00420p KOX00454p KOX00476p KOX00508p KOX00514p KOX00529p KOX00586p KOX00590p KOX00593p KOX00623p KOX00636p KOX00640p KOX00648p KOX00662p KOX00680p KOX00681p KOX00684p KOX00687p KOX00688p KOX00700p KOX00702p KOX00713p KOX00723p KOX00729p KOX00733p KOX00743p KOX00749p KOX00761p KOX00762p KOX00769p KOX00778p KOX00779p KOX00793p KOX00802p KOX00803p KOX00808p KOX00822p KOX00827p KOX00838p KOX00856p KOX00874p KOX00875p KOX00876p KOX00887p KOX00888p KOX00890p KOX00900p KOX00905p KOX00911p Pages Related to Peak C3H5N: KOX00749p KOX00761p Pages Related to Peak C3H4N: KOX00032p KOX00056p KOX00062p KOX00086p KOX00111p KOX00118p KOX00126p KOX00136p KOX00181p KOX00215p KOX00251p KOX00254p KOX00308p KOX00313p KOX00427p KOX00429p KOX00443p KOX00512p KOX00526p KOX00588p KOX00590p KOX00606p KOX00608p KOX00639p KOX00684p KOX00713p KOX00721p KOX00746p KOX00749p KOX00750p KOX00756p KOX00761p KOX00779p KOX00780p KOX00791p KOX00793p KOX00799p KOX00802p KOX00803p KOX00846p KOX00876p KOX00878p KOX00911p KOX00913p

[edit] Annotations

Precursor	Product	Comments
C4H12NO2 (106)	C4H10NO (88)	a
C4H12NO2 (106)	C2H8NO (62)	c
C4H12NO2 (106)	C2H6NO (60)	c

[edit] 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

(pos/neg)<<First Page (pos/neg)<Previous Page

Next Page>(pos/neg) Last Page>>(pos/neg)

@@ Line 2: / Line 2: @@
 &&C4H12NO2&&C4H10NO&&C4H8N&&C4H6N&&C2H8NO&&C2H6NO&&C3H6N&&C3H5N&&C3H4N&&
-&&C4H12NO2: C4H10NO C4H8N** C4H6N** C2H8NO C2H6NO C3H6N** C3H5N** C3H4N**
+&&C4H12NO2: C4H10NO
+a
+&&C4H12NO2: C4H8N** C4H6N**
+&&C4H12NO2: C2H8NO
+c
+&&C4H12NO2: C2H6NO
+c
+&&C4H12NO2: C3H6N** C3H5N** C3H4N**
 &&C4H10NO: C4H8N C4H6N* C2H8NO C2H6NO C3H6N C3H5N* C3H4N*
 &&C4H8N: C4H6N* C3H6N* C3H5N* C3H4N*

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

MassBank:KOX00698p

Latest revision as of 13:43, 4 November 2009

Contents

[edit] Top 10 Similar Molecules of Diethanolamine

[edit] Links

[edit] Annotations

[edit] Precursor-Product Relationship

Personal tools

Namespaces

Variants

Views

Actions

Search

Navigation

metabolites

Toolbox