Ojima:PR101039p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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1-Isothiocyanato-6-(methylsulfonyl)-hexane

IDs and Links
MassBank	1-Isothiocyanato-6-(methylsulfonyl)-hexane
CAS	167963-03-3
Keio ID

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

Ranking	About scoring
C114+ Score:8.99 B090+ Score:8.99 S013+ Score:8.99 A196+ Score:8.99 D030+ Score:3.27 V020+ Score:3.27 S003+ Score:3.27 P206+ Score:3.27 P054+ Score:3.27 P035+ Score:3.27	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 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+

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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。

PR101039p	222 C8H16NO2S2	163 C7H15O2S	83 C6H11	81 CH5O2S	55 C4H7
222 C8H16NO2S2
163 C7H15O2S	CHNS
83 C6H11	C2H5NO2S2	CH4O2S
81 CH5O2S	C7H11NS	C6H10
55 C4H7	C4H9NO2S2	C3H8O2S	C2H4

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