MassBank:KOX00684p
From Metabolomics.JP
(Difference between revisions)
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&&C8H11N4O2&&C7H8N4O2&&C7H7N3O2&&C7H5N3O2&&C6H8N3O&&C5H8N3&&C4H2N3&&C4H7N2&&C4H5N2&&C3H5N2&&C3H3N2&&C3H6N&&C3H4N&& | &&C8H11N4O2&&C7H8N4O2&&C7H7N3O2&&C7H5N3O2&&C6H8N3O&&C5H8N3&&C4H2N3&&C4H7N2&&C4H5N2&&C3H5N2&&C3H3N2&&C3H6N&&C3H4N&& | ||
| − | &&C8H11N4O2: C7H8N4O2 C7H7N3O2 C7H5N3O2* C6H8N3O C5H8N3 | + | &&C8H11N4O2: C7H8N4O2 |
| + | d,rad.[f,rad.][g,rad.] | ||
| + | &&C8H11N4O2: C7H7N3O2 | ||
| + | a,rad.[h,rad.][i,rad.] | ||
| + | &&C8H11N4O2: C7H5N3O2** | ||
| + | &&C8H11N4O2: C6H8N3O | ||
| + | c[e] | ||
| + | &&C8H11N4O2: C5H8N3 | ||
| + | b | ||
&&C7H8N4O2: C7H7N3O2* C7H5N3O2 C6H8N3O C5H8N3 | &&C7H8N4O2: C7H7N3O2* C7H5N3O2 C6H8N3O C5H8N3 | ||
&&C7H7N3O2: C7H5N3O2* | &&C7H7N3O2: C7H5N3O2* | ||
&&C6H8N3O: C5H8N3 | &&C6H8N3O: C5H8N3 | ||
| + | IT | ||
&&C5H8N3: C4H2N3* | &&C5H8N3: C4H2N3* | ||
&&C4H7N2: C4H5N2* C3H5N2* | &&C4H7N2: C4H5N2* C3H5N2* | ||
Revision as of 15:43, 6 July 2009
| General Index | Ion Frequency | Prec.-Product | Neutral Loss | Help |
Caffeine
| IDs and Links | |
|---|---|
| MassBank | Caffeine |
| CAS | 58-08-2 |
| Keio ID | C028+ |
Contents |
Top 10 Similar Molecules of Caffeine
| Ranking | About scoring |
|---|---|
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The similarity score between two molecules is defined as the sum of Shannon entropy of ionic formulas shared by the molecules:
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Links
Annotations
| Precursor | Product | Comments |
|---|---|---|
| C8H11N4O2 (195) | C7H8N4O2 (180) | d,rad.[f,rad.][g,rad.] |
| C8H11N4O2 (195) | C7H7N3O2 (165) | a,rad.[h,rad.][i,rad.] |
| C8H11N4O2 (195) | C6H8N3O (138) | c[e] |
| C8H11N4O2 (195) | C5H8N3 (110) | b |
| C6H8N3O (138) | C5H8N3 (110) | 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。 |
| KOX00684p | 195 C8H11N4O2 |
180 C7H8N4O2 |
165 C7H7N3O2 |
163 C7H5N3O2 |
138 C6H8N3O |
110 C5H8N3 |
92 C4H2N3 |
83 C4H7N2 |
81 C4H5N2 |
69 C3H5N2 |
67 C3H3N2 |
56 C3H6N |
54 C3H4N |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 195 C8H11N4O2 |
| ||||||||||||
| 180 C7H8N4O2 | CH3 |
| |||||||||||
| 165 C7H7N3O2 | CH4N | HN |
| ||||||||||
| 163 C7H5N3O2 | CH6N | H3N | H2 |
| |||||||||
| 138 C6H8N3O | C2H3NO | CNO |
| ||||||||||
| 110 C5H8N3 | C3H3NO2 | C2NO2 | CO |
| |||||||||
| 92 C4H2N3 | C4H9NO2 | C3H6NO2 | C3H5O2 | C3H3O2 | C2H6O | CH6 |
| ||||||
| 83 C4H7N2 | C4H4N2O2 | C3HN2O2 | C3NO2 | C2HNO | CHN |
| |||||||
| 81 C4H5N2 | C4H6N2O2 | C3H3N2O2 | C3H2NO2 | C3NO2 | C2H3NO | CH3N | H2 |
| |||||
| 69 C3H5N2 | C5H6N2O2 | C4H3N2O2 | C4H2NO2 | C4NO2 | C3H3NO | C2H3N | CH2 | C |
| ||||
| 67 C3H3N2 | C5H8N2O2 | C4H5N2O2 | C4H4NO2 | C4H2NO2 | C3H5NO | C2H5N | CH4 | CH2 | H2 |
| |||
| 56 C3H6N | C5H5N3O2 | C4H2N3O2 | C4HN2O2 | C3H2N2O | C2H2N2 | CHN |
| ||||||
| 54 C3H4N | C5H7N3O2 | C4H4N3O2 | C4H3N2O2 | C4HN2O2 | C3H4N2O | C2H4N2 | CH3N | CHN | HN | H2 |
|
