Ojima:KOX00888p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Timolol

IDs and Links
MassBank	Timolol
CAS
Keio ID	T098+

Top 10 Similar Molecules of Timolol

Ranking	About scoring
T098+ Score:71.24 A194+ Score:12.2 C013+ Score:10.33 P192+ Score:7.81 M025+ Score:7.81 H003+ Score:7.81 A046+ Score:7.81 T020+ Score:7.81 T010+ Score:7.81 M003+ Score:7.81	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 C13H25N4O3S:   T098+   Pages Related to Peak C9H17N4O3S:   T098+   Pages Related to Peak C9H14N3O3S:   T098+   Pages Related to Peak C9H15N4O2S:   T098+   Pages Related to Peak C7H10N3O2S:   T098+   Pages Related to Peak C6H10N3O2S:   T098+   Pages Related to Peak C6H10N3OS:   T098+   Pages Related to Peak C4H6N3OS:   T098+   Pages Related to Peak C5H9N2O:   C013+  B026+  T098+   Pages Related to Peak C4H8NO:   A002+  A138+  A191+  C013+  D064+  G032+  G065+  H048+  I015+  R016+  A052+  A194+  D106+  G046+  G051+  H004+  M082+  T098+   Pages Related to Peak C3H8NO:   B018+  G018+  M003+  T010+  T020+  A046+  A194+  H003+  M025+  P192+  T098+   Pages Related to Peak C3H6N:   A031+  A050+  A065+  A073+  A093+  A110+  A127+  A135+  A174+  C012+  C094+  E005+  E011+  E033+  F034+  G005+  G018+  G019+  G032+  G043+  H002+  H013+  H064+  H073+  I008+  L004+  M003+  M035+  M114+  O008+  P048+  P059+  P092+  T010+  T015+  T020+  V001+  A020+  A046+  A069+  A194+  B044+  B047+  C028+  C043+  C044+  D033+  D036+  D038+  D087+  E007+  E056+  G006+  H003+  H058+  I053+  I063+  L027+  M025+  M029+  M077+  M124+  M126+  M169+  P034+  P046+  P074+  P192+  T022+  T024+  T027+  T061+  T098+  T122+  D030+  A204+  M022+

Annotations

Precursor	Product	Comments
C6H10N3O2S (188)	C3H8NO* (74)	ITinc

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。

KOX00888p	317 C13H25N4O3S	261 C9H17N4O3S	244 C9H14N3O3S	243 C9H15N4O2S	200 C7H10N3O2S	188 C6H10N3O2S	172 C6H10N3OS	144 C4H6N3OS	113 C5H9N2O	86 C4H8NO	74 C3H8NO	56 C3H6N
317 C13H25N4O3S
261 C9H17N4O3S	C4H8
244 C9H14N3O3S	C4H11N	H3N
243 C9H15N4O2S	C4H10O	H2O
200 C7H10N3O2S	C6H15NO	C2H7NO	C2H4O	C2H5N
188 C6H10N3O2S	C7H15NO	C3H7NO	C3H4O	C3H5N	C
172 C6H10N3OS	C7H15NO2	C3H7NO2	C3H4O2	C3H5NO	CO	O
144 C4H6N3OS	C9H19NO2	C5H11NO2	C5H8O2	C5H9NO	C3H4O	C2H4O	C2H4
113 C5H9N2O	C8H16N2O2S	C4H8N2O2S	C4H5NO2S	C4H6N2OS	C2HNOS	CHNOS	CHNS
86 C4H8NO	C9H17N3O2S	C5H9N3O2S	C5H6N2O2S	C5H7N3OS	C3H2N2OS	C2H2N2OS	C2H2N2S		CHN
74 C3H8NO	C10H17N3O2S	C6H9N3O2S	C6H6N2O2S	C6H7N3OS	C4H2N2OS	C3H2N2OS	C3H2N2S		C2HN	C
56 C3H6N	C10H19N3O3S	C6H11N3O3S	C6H8N2O3S	C6H9N3O2S	C4H4N2O2S	C3H4N2O2S	C3H4N2OS	CN2OS	C2H3NO	CH2O	H2O

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