MassBank:KOX00785p

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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Methylene blue

IDs and Links
MassBank	Methylene blue
CAS	61-73-4
Keio ID	M047+

Top 10 Similar Molecules of Methylene blue

Ranking	About scoring
	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
C16H18N3S (284)	C15H14N3S (268)	a
C16H18N3S (284)	C14H13N2S (241)	d
C16H18N3S (284)	C14H12N2S (240)	d,rad.
C15H14N3S (268)	C14H10N3S (252)	IT
C15H14N3S (268)	C13H9N2S (225)	IT
C15H14N3S (268)	C13H8N2S (224)	IT
C14H13N2S (241)	C12H7NS (197)	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。

KOX00785p	284 C16H18N3S	268 C15H14N3S	252 C14H10N3S	241 C14H13N2S	240 C14H12N2S	225 C13H9N2S	224 C13H8N2S	197 C12H7NS
284 C16H18N3S
268 C15H14N3S	CH4
252 C14H10N3S	C2H8	CH4
241 C14H13N2S	C2H5N	CHN
240 C14H12N2S	C2H6N	CH2N		H
225 C13H9N2S	C3H9N	C2H5N	CHN	CH4	CH3
224 C13H8N2S	C3H10N	C2H6N	CH2N	CH5	CH4	H
197 C12H7NS	C4H11N2	C3H7N2	C2H3N2	C2H6N	C2H5N	CH2N	CHN

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