Ojima:KOX00895p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Verapamil

IDs and Links
MassBank	Verapamil
CAS	52-53-9
Keio ID	V021+

Top 10 Similar Molecules of Verapamil

Ranking	About scoring
V021+ Score:65.42 M167+ Score:16.71 T041+ Score:10.99 P192+ Score:9.29 H045+ Score:5.72 A080+ Score:5.72 M078+ Score:5.72 B018+ Score:5.72 S041+ Score:4.76 P047+ Score:4.76	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 C27H39N2O4:   V021+   Pages Related to Peak C18H27N2O2:   V021+   Pages Related to Peak C16H22NO2:   A080+  H045+  P192+  V021+   Pages Related to Peak C13H16NO2:   V021+   Pages Related to Peak C11H13O2:   V021+   Pages Related to Peak C10H13O2:   T041+  V021+   Pages Related to Peak C9H11O2:   M167+  V021+   Pages Related to Peak C9H10O2:   V021+   Pages Related to Peak C9H9O:   B018+  M078+  M167+  V021+   Pages Related to Peak C8H9:   S013+  D039+  D178+  D180+  F016+  M082+  M167+  M169+  P047+  S041+  T041+  V021+   Pages Related to Peak C3H8N:   A048+  A087+  A240+  B072+  D131+  H048+  H064+  I008+  N009+  A052+  A060+  A069+  A111+  A112+  A170+  A224+  B040+  B044+  B047+  B090+  C032+  C041+  C044+  C220+  D035+  D036+  D075+  H004+  H112+  I011+  I063+  L034+  M099+  M103+  P074+  P192+  S003+  S011+  T024+  T051+  V021+  H024+

Annotations

Precursor	Product	Comments
C18H27N2O2 (303)	C9H11O2* (151)	ITinc
C16H22NO2 (260)	C9H11O2* (151)	ITinc
C10H13O2 (165)	C9H10O2* (150)	ITinc

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。

KOX00895p	455 C27H39N2O4	303 C18H27N2O2	260 C16H22NO2	218 C13H16NO2	177 C11H13O2	165 C10H13O2	151 C9H11O2	150 C9H10O2	133 C9H9O	105 C8H9	58 C3H8N
455 C27H39N2O4
303 C18H27N2O2	C9H12O2
260 C16H22NO2	C11H17NO2	C2H5N
218 C13H16NO2	C14H23NO2	C5H11N	C3H6
177 C11H13O2	C16H26N2O2	C7H14N2	C5H9N	C2H3N
165 C10H13O2	C17H26N2O2	C8H14N2	C6H9N	C3H3N	C
151 C9H11O2	C18H28N2O2	C9H16N2	C7H11N	C4H5N	C2H2	CH2
150 C9H10O2	C18H29N2O2	C9H17N2	C7H12N	C4H6N	C2H3	CH3	H
133 C9H9O	C18H30N2O3	C9H18N2O	C7H13NO	C4H7NO	C2H4O	CH4O	H2O	HO
105 C8H9	C19H30N2O4	C10H18N2O2	C8H13NO2	C5H7NO2	C3H4O2	C2H4O2	CH2O2	CHO2	CO
58 C3H8N	C24H31NO4	C15H19NO2	C13H14O2	C10H8O2

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