MassBank:KOX00606p

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Thiamine

IDs and Links
MassBank	Thiamine
CAS	59-43-8
Keio ID	T056+

Top 10 Similar Molecules of Thiamine

[show] Ranking	About scoring
KOX00775p Score:25.45 KOX00608p Score:25.11 KOX00162p Score:15.35 KOX00136p Score:12.93 KOX00420p Score:9.41 KOX00913p Score:7.21 KOX00911p Score:7.21 KOX00876p Score:7.21 KOX00846p Score:7.21 KOX00803p Score:7.21	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
C12H17N4OS (265)	C6H10NOS (144)	b
C12H17N4OS (265)	C6H8N3 (122)	a
C6H10NOS (144)	C6H8NS (126)	IT
C6H10NOS (144)	C5H7NS (113)	IT

Precursor-Product Relationship

[show] 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。

[hide] KOX00606p	265 C12H17N4OS	144 C6H10NOS	126 C6H8NS	122 C6H8N3	113 C5H7NS	99 C5H7S	81 C4H5N2	54 C3H4N
265 C12H17N4OS
144 C6H10NOS	C6H7N3
126 C6H8NS	C6H9N3O	H2O
122 C6H8N3	C6H9NOS
113 C5H7NS	C7H10N3O	CH3O	CH
99 C5H7S	C7H10N4O	CH3NO	CHN		N
81 C4H5N2	C8H12N2OS			C2H3N
54 C3H4N	C9H13N3OS	C3H6OS	C3H4S	C3H4N2	C2H3S		CHN

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