Ojima:KOX00180n

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All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Cimetidine

IDs and Links
MassBank	Cimetidine
CAS
Keio ID	C208-

Top 10 Similar Molecules of Cimetidine

Ranking	About scoring
M110+ Score:9.81 M030+ Score:9.81 T033+ Score:5.94 X012+ Score:3.86 V020+ Score:3.86 M051+ Score:3.86 M032+ Score:3.86 I063+ Score:3.86 G039+ Score:3.86 D183+ Score:3.86	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 C5H7N4:   M030+  M110+  T033+   Pages Related to Peak C2H3N2:   A071+  A133+  A136+  A237+  C034+  C208+  E015+  G015+  G032+  H014+  H073+  M035+  M042+  M043+  M074+  M104+  O009+  Z002+  A104+  A225+  B026+  D082+  D183+  G039+  I063+  M030+  M032+  M051+  M110+  V020+  X012+

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。

KOX00180n	257 C10H21N6S	157 C5H9N4S	123 C5H7N4	97 C3H5N4	66 C2N3	55 C2H3N2
257 C10H21N6S
157 C5H9N4S	C5H12N2
123 C5H7N4	C5H14N2S	H2S
97 C3H5N4	C7H16N2S	C2H4S	C2H2
66 C2N3	C8H21N3S	C3H9NS	C3H7N	CH5N
55 C2H3N2	C8H18N4S	C3H6N2S	C3H4N2	CH2N2

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