Ojima:KNA00080p

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
M003+ Score:29.42 F034+ Score:24.58 A065+ Score:24.58 A020+ Score:12.69 M025+ Score:11.81 H003+ Score:11.81 T020+ Score:11.81 T010+ Score:11.81 G018+ Score:11.81 T098+ Score:7.81	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 C5H12NO2S:   A065+  F034+  M003+  A020+   Pages Related to Peak C5H9O2S:   A065+  F034+  M003+   Pages Related to Peak C4H10NS:   A065+  F034+  M003+   Pages Related to Peak C4H8NO2:   A031+  A065+  C094+  E005+  F034+  G005+  G018+  G019+  G043+  M003+  M114+  O008+  P092+  R016+  T010+  T020+  A020+  A239+  B090+  D038+  D061+  D183+  E056+  G006+  H003+  M025+  A204+   Pages Related to Peak C3H8NO:   B018+  G018+  M003+  T010+  T020+  A046+  A194+  H003+  M025+  P192+  T098+   Pages Related to Peak C3H6N:   A031+  A050+  A065+  A073+  A093+  A110+  A127+  A135+  A174+  C012+  C094+  E005+  E011+  E033+  F034+  G005+  G018+  G019+  G032+  G043+  H002+  H013+  H064+  H073+  I008+  L004+  M003+  M035+  M114+  O008+  P048+  P059+  P092+  T010+  T015+  T020+  V001+  A020+  A046+  A069+  A194+  B044+  B047+  C028+  C043+  C044+  D033+  D036+  D038+  D087+  E007+  E056+  G006+  H003+  H058+  I053+  I063+  L027+  M025+  M029+  M077+  M124+  M126+  M169+  P034+  P046+  P074+  P192+  T022+  T024+  T027+  T061+  T098+  T122+  D030+  A204+  M022+

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。

KNA00080p	150 C5H12NO2S	133 C5H9O2S	104 C4H10NS	102 C4H8NO2	74 C3H8NO	56 C3H6N
150 C5H12NO2S
133 C5H9O2S	H3N
104 C4H10NS	CH2O2
102 C4H8NO2	CH4S
74 C3H8NO	C2H4OS			CO
56 C3H6N	C2H6O2S		CH4S	CH2O2	H2O

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