MassBank:KOX00767p

総索引

分子リスト KOX PR PBX COX

イオン統計

前駆-生成イオン統計

中性脱離分子統計

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Ketamine

IDs and Links
MassBank	Ketamine
CAS	6740-88-1
Keio ID	K005+

Top 10 Similar Molecules of Ketamine

Ranking	About scoring
KOX00325p Score:20.92 KOX00674p Score:20.38 KOX00866p Score:19.89 KOX00582p Score:19.89 KOX00840p Score:15.03 KOX00328p Score:14.91 KOX00879p Score:14.76 KOX00797p Score:14.76 KOX00604p Score:14.76 KOX00912p Score:14.01	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
C13H17ClNO (238)	C13H15ClN (220)	b
C13H17ClNO (238)	C12H12ClO (207)	c
C13H15ClN (220)	C12H10Cl (189)	IT
C11H12Cl (179)	C7H6Cl (125)	IT
C11H12Cl (179)	C5H7 (67)	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。

KOX00767p	238 C13H17ClNO	220 C13H15ClN	207 C12H12ClO	189 C12H10Cl	179 C11H12Cl	163 C10H8Cl	125 C7H6Cl	116 C9H8	115 C9H7	99 C5H4Cl	94 C6H8N	93 C6H7N	93 C6H5O	89 C7H5	77 C6H5	67 C5H7
238 C13H17ClNO
220 C13H15ClN	H2O
207 C12H12ClO	CH5N
189 C12H10Cl	CH7NO	CH5N	H2O
179 C11H12Cl	C2H5NO	C2H3N	CO
163 C10H8Cl	C3H9NO	C3H7N	C2H4O	C2H2	CH4
125 C7H6Cl	C6H11NO	C6H9N	C5H6O	C5H4	C4H6	C3H2
116 C9H8	C4H9ClNO	C4H7ClN	C3H4ClO	C3H2Cl	C2H4Cl	CCl
115 C9H7	C4H10ClNO	C4H8ClN	C3H5ClO	C3H3Cl	C2H5Cl	CHCl		H
99 C5H4Cl	C8H13NO	C8H11N	C7H8O	C7H6	C6H8	C5H4	C2H2
94 C6H8N	C7H9ClO	C7H7Cl
93 C6H7N	C7H10ClO	C7H8Cl									H
93 C6H5O	C7H12ClN		C6H7Cl
89 C7H5	C6H12ClNO	C6H10ClN	C5H7ClO	C5H5Cl	C4H7Cl	C3H3Cl	HCl	C2H3	C2H2
77 C6H5	C7H12ClNO	C7H10ClN	C6H7ClO	C6H5Cl	C5H7Cl	C4H3Cl	CHCl	C3H3	C3H2		H3N	H2N	O	C
67 C5H7	C8H10ClNO	C8H8ClN	C7H5ClO	C7H3Cl	C6H5Cl	C5HCl		C4H	C4		CHN	CN

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