Ojima:PR100548n

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All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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(+-)-alpha-Lipoic acid

IDs and Links
MassBank	(+-)-alpha-Lipoic acid
CAS	1077-28-7
Keio ID

Top 10 Similar Molecules of (+-)-alpha-Lipoic acid

Ranking	About scoring
L031+ Score:11.57 T024+ Score:4.93 T008+ Score:4.93 H045+ Score:4.93 A080+ Score:4.93 A061+ Score:4.93 P002+ Score:4.93 G075+ Score:4.93 B018+ Score:4.93 A067+ Score:4.93	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 C7H11S:   L031+   Pages Related to Peak C7H9:   A067+  B018+  G075+  P002+  A061+  A080+  H045+  L031+  T008+  T024+

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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。

PR100548n	205 C8H13O2S2	171 C8H11O2S	159 C7H11O2S	127 C7H11S	93 C7H9	65 HS2
205 C8H13O2S2
171 C8H11O2S	H2S
159 C7H11O2S	CH2S	C
127 C7H11S	CH2O2S	CO2	O2
93 C7H9	CH4O2S2	CH2O2S	H2O2S	H2S
65 HS2	C8H12O2

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