Ojima:PR101036p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

Help

1-Isothiocyanato-6-(methylsulfinyl)-hexane

IDs and Links
MassBank	1-Isothiocyanato-6-(methylsulfinyl)-hexane
CAS	4430-35-7
Keio ID

Top 10 Similar Molecules of 1-Isothiocyanato-6-(methylsulfinyl)-hexane

Ranking	About scoring
L031+ Score:9.91 C114+ Score:8.99 B090+ Score:8.99 S013+ Score:8.99 A196+ Score:8.99 M039+ Score:8.65 D078+ Score:8.65 A061+ Score:8.65 M054+ Score:6.63 E013+ Score:5.38	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 C8H16NOS2:   L031+   Pages Related to Peak C6H11:   A196+  S013+  B090+  C114+   Pages Related to Peak C6H9:   C040+  G075+  A061+  D078+  E013+  M039+   Pages Related to Peak C2H2NS:   M054+   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。

PR101036p	206 C8H16NOS2	147 C7H15OS	142 C7H12NS	133 C6H13OS	83 C6H11	81 C6H9	72 C2H2NS	65 CH5OS	55 C4H7
206 C8H16NOS2
147 C7H15OS	CHNS
142 C7H12NS	CH4OS
133 C6H13OS	C2H3NS	CH2
83 C6H11	C2H5NOS2	CH4OS	CHNS	H2OS
81 C6H9	C2H7NOS2	CH6OS	CH3NS	H4OS	H2
72 C2H2NS	C6H14OS		C5H10
65 CH5OS	C7H11NS	C6H10		C5H8
55 C4H7	C4H9NOS2	C3H8OS	C3H5NS	C2H6OS	C2H4	C2H2

(pos/neg)<<First Page   (pos/neg)<Previous Page

Next Page>(pos/neg)   Last Page>>(pos/neg)