Ojima:MT000139p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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IDs and Links
MassBank	[1]
CAS
Keio ID

Top 10 Similar Molecules of

Ranking	About scoring
P002+ Score:10.66 E033+ Score:10.66 A067+ Score:10.66 A226+ Score:6.64 B011+ Score:5.72 P206+ Score:4.93 N016+ Score:4.93 M111+ Score:4.93 D087+ Score:4.93 A068+ Score:4.93	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。

Links

Page list for each fragment
Pages Related to Peak C12H15N2O3:   A226+   Pages Related to Peak C9H12NO2:   A067+  E033+  P002+  B011+   Pages Related to Peak C8H10N:   A067+  B018+  E033+  P002+  Z003+  A068+  D087+  M111+  N016+  P206+

Annotations

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。

Illegal ion order (check mass!): H221 < C9H12NO2

MT000139p	281 C13H17N2O5	263 C13H15N2O4	246 C13H12NO4	245 C13H13N2O3	235 C12H15N2O3	22 H221	166 C9H12NO2	120 C8H10N
281 C13H17N2O5
263 C13H15N2O4	H2O
246 C13H12NO4	H5NO	H3N
245 C13H13N2O3	H4O2	H2O
235 C12H15N2O3	CH2O2	CO
22 H221
166 C9H12NO2	C4H5NO3	C4H3NO2	C4O2	C4HNO	C3H3NO
120 C8H10N	C5H7NO5	C5H5NO4	C5H2O4	C5H3NO3	C4H5NO3		CH2O2

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