Ojima:PR100829n

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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alpha-Methyl-DL-histidine

IDs and Links
MassBank	alpha-Methyl-DL-histidine
CAS	587-20-2
Keio ID

Top 10 Similar Molecules of alpha-Methyl-DL-histidine

Ranking	About scoring
M077+ Score:14.86 H069+ Score:14.86 A140+ Score:9.61 T057+ Score:9.2 T056+ Score:9.2 M035+ Score:9.2 C077+ Score:9.2 C012+ Score:9.2 D183+ Score:8.92 P036+ Score:6.63	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 C6H10N3:   A140+  H069+  M077+   Pages Related to Peak C6H8N3:   C012+  C077+  M035+  T056+  T057+   Pages Related to Peak C6H7N2:   A042+  B072+  D166+  G101+  D183+  H069+  M077+   Pages Related to Peak C3H4NO2:   M115+   Pages Related to Peak C4H5N2:   A073+  A093+  A140+  A237+  C012+  C077+  D055+  D131+  H002+  H013+  M035+  M042+  M074+  P075+  T014+  T015+  T029+  T056+  T057+  C028+  D183+  H025+  H058+  H069+  I014+  I053+  M029+  M030+  M033+  M076+  M077+  M126+  P098+  T027+  T033+  X012+  M022+  P042+   Pages Related to Peak C4H4N2:   P036+

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。

PR100829n	168 C7H10N3O2	151 C7H7N2O2	124 C6H10N3	122 C6H8N3	107 C6H7N2	86 C3H4NO2	81 C4H5N2	80 C4H4N2
168 C7H10N3O2
151 C7H7N2O2	H3N
124 C6H10N3	CO2
122 C6H8N3	CH2O2		H2
107 C6H7N2	CH3NO2	CO2	H3N	HN
86 C3H4NO2	C4H6N2	C4H3N
81 C4H5N2	C3H5NO2	C3H2O2	C2H5N	C2H3N	C2H2
80 C4H4N2	C3H6NO2	C3H3O2	C2H6N	C2H4N	C2H3		H

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