MassBank:KOX00886p

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All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Trigonelline

IDs and Links
MassBank	Trigonelline
CAS	535-83-1
Keio ID	T060+

Top 10 Similar Molecules of Trigonelline

Ranking	About scoring
KOX00840p Score:42.62 KOX00034p Score:33.01 KOX00788p Score:30.42 KOX00673p Score:29.4 KOX00006p Score:29.4 KOX00789p Score:25.32 KOX00809p Score:25.18 KOX00697p Score:23.68 KOX00231p Score:23.53 KOX00831p Score:22.65	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
C7H8NO2 (138)	C7H6NO (120)	c
C7H8NO2 (138)	C6H8NO (110)	x
C7H8NO2 (138)	C6H8N (94)	a
C7H8NO2 (138)	C6H7N (93)	a,rad.
C7H8NO2 (138)	C6H6N (92)	a

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。

KOX00886p	138 C7H8NO2	120 C7H6NO	110 C6H8NO	96 C5H6NO	94 C6H8N	93 C6H7N	92 C6H6N	79 C6H7	78 C5H4N	77 C6H5	66 C5H6	65 C5H5	52 C4H4	51 C4H3
138 C7H8NO2
120 C7H6NO	H2O
110 C6H8NO	CO
96 C5H6NO	C2H2O	C2	CH2
94 C6H8N	CO2		O
93 C6H7N	CHO2		HO		H
92 C6H6N	CH2O2	CO	H2O		H2	H
79 C6H7	CHNO2		HNO		HN	N
78 C5H4N	C2H4O2	C2H2O	CH4O	H2O	CH4	CH3	CH2
77 C6H5	CH3NO2	CHNO	H3NO		H3N	H2N	HN	H2
66 C5H6	C2H2NO2	C2NO	CH2NO	NO	CH2N	CHN	CN	CH
65 C5H5	C2H3NO2	C2HNO	CH3NO	HNO	CH3N	CH2N	CHN	CH2		C	H
52 C4H4	C3H4NO2	C3H2NO	C2H4NO	CH2NO	C2H4N	C2H3N	C2H2N	C2H3	CN	C2H	CH2	CH
51 C4H3	C3H5NO2	C3H3NO	C2H5NO	CH3NO	C2H5N	C2H4N	C2H3N	C2H4	CHN	C2H2	CH3	CH2	H

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