Ojima:KOX00478p

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All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Octopine

IDs and Links
MassBank	Octopine
CAS	34522-32-2
Keio ID	O009+

Top 10 Similar Molecules of Octopine

Ranking	About scoring
O009+ Score:75.04 P105+ Score:25.24 B026+ Score:19.01 A103+ Score:14.24 A039+ Score:13.06 T022+ Score:9.34 A112+ Score:9.34 B040+ Score:8.93 O005+ Score:8.56 Z003+ Score:8.56	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 C9H19N4O4:   O009+   Pages Related to Peak C9H16N3O4:   O009+   Pages Related to Peak C8H14NO4:   O009+   Pages Related to Peak C6H15N4O2:   O009+  P105+   Pages Related to Peak C6H12N3O2:   O009+  A103+  P105+   Pages Related to Peak C7H12NO2:   O009+  P032+  B026+   Pages Related to Peak C5H12N3O:   O009+   Pages Related to Peak C5H10NO2:   A032+  A039+  A110+  C013+  M067+  O003+  O009+  P003+  Z003+  B026+  O005+  P105+   Pages Related to Peak C6H12NO:   A053+  O009+  A051+  A112+  T022+   Pages Related to Peak C6H12N:   O009+  B040+  D075+  I063+  O016+  P192+  T024+  T061+   Pages Related to Peak C5H11O:   O009+   Pages Related to Peak C4H8N:   A032+  A039+  A110+  C013+  G037+  G117+  I008+  L007+  M067+  O003+  O009+  P003+  P055+  Z003+  A036+  A069+  A103+  A112+  B026+  B040+  D033+  G021+  H003+  H097+  O005+  P046+  P054+  P074+  P105+  T021+  T022+  T122+  N044+   Pages Related to Peak CH6N3:   A039+  B019+  E015+  G032+  H073+  M035+  O009+  A103+  A104+  A225+  B010+  B026+  G039+  M032+  P105+  T033+

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。

KOX00478p	247 C9H19N4O4	230 C9H16N3O4	188 C8H14NO4	175 C6H15N4O2	158 C6H12N3O2	142 C7H12NO2	130 C5H12N3O	116 C5H10NO2	114 C6H12NO	98 C6H12N	87 C5H11O	70 C4H8N	60 CH6N3
247 C9H19N4O4
230 C9H16N3O4	H3N
188 C8H14NO4	CH5N3	CH2N2
175 C6H15N4O2	C3H4O2
158 C6H12N3O2	C3H7NO2	C3H4O2		H3N
142 C7H12NO2	C2H7N3O2	C2H4N2O2	CH2O2
130 C5H12N3O	C4H7NO3	C4H4O3		CH3NO	CO
116 C5H10NO2	C4H9N3O2	C4H6N2O2	C3H4O2	CH5N3	CH2N2	C2H2
114 C6H12NO	C3H7N3O3	C3H4N2O3	C2H2O3	H3N3O	N2O	CO
98 C6H12N	C3H7N3O4	C3H4N2O4	C2H2O4	H3N3O2	N2O2	CO2			O
87 C5H11O	C4H8N4O3	C4H5N3O3	C3H3NO3	CH4N4O	CHN3O	C2HNO	HN3		CHN
70 C4H8N	C5H11N3O4	C5H8N2O4	C4H6O4	C2H7N3O2	C2H4N2O2	C3H4O2	CH4N2O	CH2O2	C2H4O	C2H4
60 CH6N3	C8H13NO4	C8H10O4		C5H9NO2	C5H6O2		C4H6O

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