Ojima:KOX00868p

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All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Specitinomycin

IDs and Links
MassBank	Specitinomycin
CAS	1695-77-8
Keio ID	S044+

Top 10 Similar Molecules of Specitinomycin

Ranking	About scoring
S044+ Score:57.21 A032+ Score:17.71 C043+ Score:9.97 B026+ Score:9.97 B009+ Score:9.2 P014+ Score:9.2 M037+ Score:9.2 G071+ Score:5.94 E005+ Score:5.94 A174+ Score:5.94	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。

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Page list for each fragment

Pages Related to Peak C14H25N2O7:   S044+   Pages Related to Peak C13H20NO7:   S044+   Pages Related to Peak C13H18NO6:   S044+   Pages Related to Peak C8H17N2O3:   A174+  G071+  S044+   Pages Related to Peak C7H12NO3:   A032+  E005+  S044+   Pages Related to Peak C7H10NO2:   A032+  S044+   Pages Related to Peak C7H8NO:   M037+  P014+  B009+  B026+  S044+   Pages Related to Peak C6H10NO:   A032+  P055+  C043+  L027+  S044+   Pages Related to Peak C5H8NO:   A065+  A110+  A122+  A191+  B019+  G065+  M067+  M159+  R016+  B026+  C043+  G021+  G046+  G051+  M081+  M082+  S044+   Pages Related to Peak C6H8N:   A010+  A043+  A130+  A220+  C040+  D166+  E033+  G101+  H027+  H029+  H139+  M037+  P014+  P053+  A054+  A068+  A069+  A123+  B009+  B011+  C172+  D032+  D039+  D087+  D180+  K004+  K005+  M063+  M111+  M150+  M172+  N016+  N063+  P079+  S044+  T060+  T122+  N044+

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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。

KOX00868p	333 C14H25N2O7	302 C13H20NO7	284 C13H18NO6	189 C8H17N2O3	158 C7H12NO3	140 C7H10NO2	122 C7H8NO	112 C6H10NO	98 C5H8NO	94 C6H8N
333 C14H25N2O7
302 C13H20NO7	CH5N
284 C13H18NO6	CH7NO	H2O
189 C8H17N2O3	C6H8O4
158 C7H12NO3	C7H13NO4	C6H8O4	C6H6O3	CH5N
140 C7H10NO2	C7H15NO5	C6H10O5	C6H8O4	CH7NO	H2O
122 C7H8NO	C7H17NO6	C6H12O6	C6H10O5	CH9NO2	H4O2	H2O
112 C6H10NO	C8H15NO6	C7H10O6	C7H8O5	C2H7NO2	CH2O2	CO
98 C5H8NO	C9H17NO6	C8H12O6	C8H10O5	C3H9NO2	C2H4O2	C2H2O	C2	CH2
94 C6H8N	C8H17NO7	C7H12O7	C7H10O6	C2H9NO3	CH4O3	CH2O2	CO	H2O

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