Ojima:COX00019p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Buprenorphine

IDs and Links
MassBank	Buprenorphine
CAS
Keio ID

Top 10 Similar Molecules of Buprenorphine

Ranking	About scoring
C114+ Score:8.99 B090+ Score:8.99 S013+ Score:8.99 A196+ Score:8.99 D030+ Score:7.38 S003+ Score:7.38 L027+ Score:7.38 A112+ Score:7.38 P048+ Score:7.38 M035+ Score:7.38	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 C6H13O:   G051+   Pages Related to Peak C5H10N:   A050+  A127+  A174+  H064+  H073+  L004+  M035+  M159+  P048+  A068+  A069+  A111+  A112+  A143+  A170+  C043+  K004+  L027+  N016+  S003+  S011+  S044+  T122+  D030+   Pages Related to Peak C6H11:   A196+  S013+  B090+  C114+   Pages Related to Peak C4H7:   A053+  A135+  A189+  A196+  B020+  E015+  G003+  G032+  G050+  H064+  H073+  I015+  I022+  L003+  L004+  M035+  M078+  N009+  N018+  O009+  P048+  S013+  V001+  Z002+  A051+  A061+  A112+  A203+  A225+  B001+  B010+  B026+  B090+  C114+  D078+  D082+  D183+  E008+  F016+  G021+  H097+  I039+  I063+  L027+  L031+  L057+  M011+  M039+  M110+  M115+  O005+  P035+  P054+  P206+  S003+  V020+  D030+

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。

COX00019p	468 C29H42NO4	414 C25H36NO4	396 C24H30NO4	211 C14H11O2	187 C12H11O2	101 C6H13O	84 C5H10N	83 C6H11	55 C4H7
468 C29H42NO4
414 C25H36NO4	C4H6
396 C24H30NO4	C5H12	CH6
211 C14H11O2	C15H31NO2	C11H25NO2	C10H19NO2
187 C12H11O2	C17H31NO2	C13H25NO2	C12H19NO2	C2
101 C6H13O	C23H29NO3	C19H23NO3	C18H17NO3
84 C5H10N	C24H32O4	C20H26O4	C19H20O4
83 C6H11	C23H31NO4	C19H25NO4	C18H19NO4	C8O2	C6O2	H2O
55 C4H7	C25H35NO4	C21H29NO4	C20H23NO4	C10H4O2	C8H4O2	C2H6O	CH3N	C2H4

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