MassBank:KOX00478p

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All Molecules KOX PR PBX COX

Ion Frequency

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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
KOX00676p Score:35.26 KOX00848p Score:34.71 KOX00233p Score:20.35 KOX00029p Score:17.34 KOX00024p Score:17.28 KOX00653p Score:17.06 KOX00655p Score:16.95 KOX00762p Score:16.54 KOX00818p Score:16.07 KOX00652p Score:14.62	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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Annotations

Precursor	Product	Comments
C9H19N4O4 (247)	C9H16N3O4 (230)	h
C9H19N4O4 (247)	C8H17N4O2 (201)	b[c]
C9H19N4O4 (247)	C8H14NO4 (188)	a
C9H19N4O4 (247)	C6H15N4O2 (175)	g
C9H19N4O4 (247)	C6H12N3O2 (158)	g,-NH3
C9H19N4O4 (247)	CH6N3 (60)	f
C8H14NO4 (188)	C7H12NO2 (142)	IT
C6H15N4O2 (175)	C6H12N3O2 (158)	IT
C6H15N4O2 (175)	C5H10NO2 (116)	IT
C6H15N4O2 (175)	CH6N3 (60)	IT
C7H12NO2 (142)	C4H8N (70)	IT
C5H12N3O (130)	CH6N3 (60)	IT

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	201 C8H17N4O2	188 C8H14NO4	175 C6H15N4O2	158 C6H12N3O2	142 C7H12NO2	130 C5H12N3O	116 C5H10NO2	114 C6H12NO	98 C6H12N	97 C5H9N2	87 C5H11O	72 C4H10N	70 C4H8N	60 CH6N3	55 C4H7	55 C2H3N2
247 C9H19N4O4
230 C9H16N3O4	H3N
201 C8H17N4O2	CH2O2
188 C8H14NO4	CH5N3	CH2N2
175 C6H15N4O2	C3H4O2		C2H2
158 C6H12N3O2	C3H7NO2	C3H4O2	C2H5N		H3N
142 C7H12NO2	C2H7N3O2	C2H4N2O2	CH5N3	CH2O2
130 C5H12N3O	C4H7NO3	C4H4O3	C3H5NO		CH3NO	CO
116 C5H10NO2	C4H9N3O2	C4H6N2O2	C3H7N3	C3H4O2	CH5N3	CH2N2	C2H2
114 C6H12NO	C3H7N3O3	C3H4N2O3	C2H5N3O	C2H2O3	H3N3O	N2O	CO
98 C6H12N	C3H7N3O4	C3H4N2O4	C2H5N3O2	C2H2O4	H3N3O2	N2O2	CO2			O
97 C5H9N2	C4H10N2O4	C4H7NO4	C3H8N2O2		CH6N2O2	CH3NO2		H3NO
87 C5H11O	C4H8N4O3	C4H5N3O3	C3H6N4O	C3H3NO3	CH4N4O	CHN3O	C2HNO	HN3		CHN
72 C4H10N	C5H9N3O4	C5H6N2O4	C4H7N3O2	C4H4O4	C2H5N3O2	C2H2N2O2	C3H2O2	CH2N2O	CO2	C2H2O	C2H2
70 C4H8N	C5H11N3O4	C5H8N2O4	C4H9N3O2	C4H6O4	C2H7N3O2	C2H4N2O2	C3H4O2	CH4N2O	CH2O2	C2H4O	C2H4	CHN		H2
60 CH6N3	C8H13NO4	C8H10O4	C7H11NO2		C5H9NO2	C5H6O2		C4H6O
55 C4H7	C5H12N4O4	C5H9N3O4	C4H10N4O2	C4H7NO4	C2H8N4O2	C2H5N3O2	C3H5NO2	CH5N3O	CH3NO2	C2H5NO	C2H5N	CH2N2	CH4O	H3N	HN
55 C2H3N2	C7H16N2O4	C7H13NO4	C6H14N2O2		C4H12N2O2	C4H9NO2		C3H9NO				C3H6

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