Ojima:PR101035p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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1-Isothiocyanato-7-(methylsulfinyl)-heptane

IDs and Links
MassBank	1-Isothiocyanato-7-(methylsulfinyl)-heptane
CAS	129244-98-0
Keio ID

Top 10 Similar Molecules of 1-Isothiocyanato-7-(methylsulfinyl)-heptane

Ranking	About scoring
B090+ Score:14.02 P206+ Score:7.38 L057+ Score:7.38 I063+ Score:7.38 A061+ Score:7.38 S013+ Score:7.38 L003+ Score:7.38 E015+ Score:7.38 A053+ Score:7.38 M054+ Score:6.63	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 C7H13:   B090+   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+   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。

PR101035p	220 C9H18NOS2	156 C8H14NS	147 C7H15OS	114 C5H8NS	97 C7H13	72 C2H2NS	69 C5H9	55 C4H7
220 C9H18NOS2
156 C8H14NS	CH4OS
147 C7H15OS	C2H3NS
114 C5H8NS	C4H10OS	C3H6
97 C7H13	C2H5NOS2	CHNS	H2OS
72 C2H2NS	C7H16OS	C6H12		C3H6
69 C5H9	C4H9NOS2	C3H5NS	C2H6OS		C2H4
55 C4H7	C5H11NOS2	C4H7NS	C3H8OS	CHNS	C3H6		CH2

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