MassBank: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
KOX00024p Score:18.59 KOX00687p Score:14.37 KOX00225p Score:14.18 KOX00794p Score:12.45 KOX00740p Score:12.45 KOX00739p Score:12.45 KOX00292p Score:12.45 KOX00095p Score:10.38 KOX00676p Score:10.21 KOX00769p Score:9.87	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
C14H25N2O7 (333)	C13H20NO7 (302)	b[c]
C14H25N2O7 (333)	C8H17N2O3 (189)	a,-H2O
C7H10NO2 (140)	C7H8NO (122)	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。

KOX00868p	333 C14H25N2O7	302 C13H20NO7	284 C13H18NO6	266 C13H16NO5	208 C9H6NO5	189 C8H17N2O3	158 C7H12NO3	140 C7H10NO2	122 C7H8NO	112 C6H10NO	98 C5H8NO	94 C6H8N	84 C5H10N	84 C4H6NO	72 C3H6NO	57 C3H5O
333 C14H25N2O7
302 C13H20NO7	CH5N
284 C13H18NO6	CH7NO	H2O
266 C13H16NO5	CH9NO2	H4O2	H2O
208 C9H6NO5	C5H19NO2	C4H14O2	C4H12O	C4H10
189 C8H17N2O3	C6H8O4
158 C7H12NO3	C7H13NO4	C6H8O4	C6H6O3	C6H4O2		CH5N
140 C7H10NO2	C7H15NO5	C6H10O5	C6H8O4	C6H6O3		CH7NO	H2O
122 C7H8NO	C7H17NO6	C6H12O6	C6H10O5	C6H8O4		CH9NO2	H4O2	H2O
112 C6H10NO	C8H15NO6	C7H10O6	C7H8O5	C7H6O4		C2H7NO2	CH2O2	CO
98 C5H8NO	C9H17NO6	C8H12O6	C8H10O5	C8H8O4		C3H9NO2	C2H4O2	C2H2O	C2	CH2
94 C6H8N	C8H17NO7	C7H12O7	C7H10O6	C7H8O5		C2H9NO3	CH4O3	CH2O2	CO	H2O
84 C5H10N	C9H15NO7	C8H10O7	C8H8O6	C8H6O5		C3H7NO3	C2H2O3	C2O2		CO
84 C4H6NO	C10H19NO6	C9H14O6	C9H12O5	C9H10O4	C5O4	C4H11NO2	C3H6O2	C3H4O	C3H2	C2H4	CH2
72 C3H6NO	C11H19NO6	C10H14O6	C10H12O5	C10H10O4	C6O4	C5H11NO2	C4H6O2	C4H4O	C4H2	C3H4	C2H2			C
57 C3H5O	C11H20N2O6	C10H15NO6	C10H13NO5	C10H11NO4	C6HNO4	C5H12N2O2	C4H7NO2	C4H5NO	C4H3N	C3H5N	C2H3N			CHN	HN

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