Ojima:PR101038p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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1-Isothiocyanato-8-(methylsulfinyl)-octane

IDs and Links
MassBank	1-Isothiocyanato-8-(methylsulfinyl)-octane
CAS	75272-81-0
Keio ID

Top 10 Similar Molecules of 1-Isothiocyanato-8-(methylsulfinyl)-octane

Ranking	About scoring
D178+ Score:9.37 M054+ Score:6.64 P047+ Score:5.25 M082+ Score:5.25 D180+ Score:5.25 D039+ Score:5.25 D032+ Score:5.25 A196+ Score:5.25 A155+ Score:4.11 T108+ Score:4.11	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 C8H12N:   A196+  D032+  D039+  D178+  D180+  M082+  P047+   Pages Related to Peak C2H2NS:   M054+   Pages Related to Peak C5H9:   A053+  A138+  A145+  E015+  F025+  F034+  G071+  I008+  L003+  N014+  P067+  S013+  T112+  A061+  B090+  C032+  D178+  I063+  L057+  P034+  P206+  P209+  T108+  A155+

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。

PR101038p	234 C10H20NOS2	170 C9H16NS	161 C8H17OS	128 C6H10NS	122 C8H12N	114 C5H8NS	108 C8H12	100 C4H6NS	72 C2H2NS	69 C5H9
234 C10H20NOS2
170 C9H16NS	CH4OS
161 C8H17OS	C2H3NS
128 C6H10NS	C4H10OS	C3H6
122 C8H12N	C2H8OS2	CH4S
114 C5H8NS	C5H12OS	C4H8		CH2
108 C8H12	C2H8NOS2	CH4NS	H5OS		N
100 C4H6NS	C6H14OS	C5H10		C2H4		CH2
72 C2H2NS	C8H18OS	C7H14		C4H8		C3H6		C2H4
69 C5H9	C5H11NOS2	C4H7NS	C3H8OS	CHNS	C3H3N		C3H3

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