Ojima:KOX00533n

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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3-Phenyllactate

IDs and Links
MassBank	3-Phenyllactate
CAS
Keio ID	P111-

Top 10 Similar Molecules of 3-Phenyllactate

Ranking	About scoring
T002+ Score:22.95 T032+ Score:16.72 Q001+ Score:16.72 A137+ Score:11.79 L007+ Score:10.79 S058+ Score:10.48 E013+ Score:10.48 D185+ Score:10.48 E033+ Score:10.48 D046+ Score:10.48	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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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。

KOX00533n	165 C9H9O3	147 C9H7O2	119 C8H7O	103 C8H7	101 C8H5	91 C7H7	77 C6H5	74 C2H2O3	45 CHO2
165 C9H9O3
147 C9H7O2	H2O
119 C8H7O	CH2O2	CO
103 C8H7	CH2O3	CO2	O
101 C8H5	CH4O3	CH2O2	H2O	H2
91 C7H7	C2H2O3	C2O2	CO	C
77 C6H5	C3H4O3	C3H2O2	C2H2O	C2H2	C2	CH2
74 C2H2O3	C7H7
45 CHO2	C8H8O	C8H6						CHO

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