Table 3.
MS/MS fragments (collision energy 5 ev) and proposed assignment.
| Compound | Rt (min) | Characteristic Fragmentation Ions (m/z) | Molecular Formula | Error (ppm) | Assignment |
|---|---|---|---|---|---|
| and Relative Abundances | |||||
| Me1 | 1.9 | [127→]: 127.0395 (10.08) |
C6H7O3 | −3.97 | HMF |
| 109.0290 (100.00) | C6H5O2 | −5.23 | |||
| 81.0347 (47.96) | C5H5O | −14.99 | |||
| 53.0405 (22.77) | C4H5 | −36.64 | |||
| [109→]*: 109.0285 (100.00) |
C6H5O2 | −0.86 | |||
| 81.0343 (96.52) | C5H5O | −9.98 | |||
| 53.0398 (80.58) | C4H5 | −23.07 | |||
| Me2 | [141→]: 141.0545 (26.14) |
C7H9O3 | 0.66 | Methoxy- | |
| 109.0285 (100.00) | C6H5O2 | −0.96 | dihydrofuro-furan | ||
| 81.0343 (32.01) | C5H5O | −9.72 | |||
| 53.0399 (15.55) | C4H5 | −24.68 | |||
| Et1 | 1.66 | [127→]: 127.0389 (38.43) |
C6H7O3 | 0.49 | HMF |
| 109.0290 (100.00) | C6H5O2 | −5.75 | |||
| 81.0346 (51.82) | C5H5O | −13.75 | |||
| 53.0402 (19.61) | C4H5 | −30.57 | |||
| [109→]*: 109.0299 (82.29) |
C6H5O2 | −13.38 | |||
| 81.0346 (100.00) | C5H5O | −13.77 | |||
| 53.0410 (50.08) | C4H5 | −46.38 | |||
| Et2 | 7.18 | [155→]: 155.0701 (28.25) |
C8H11O3 | 0.92 | Ethoxy- |
| 109.0285 (100.00) | C6H5O2 | −1.28 | dihydrofuro-furan | ||
| 81.0339 (28.73) | C5H5O | −10.62 | |||
| 53.0398 (7.65) | C4H5 | −22.33 | |||
| iPr2 | 9.9 | [169→]: 169.0864 (57.32) |
C9H13O3 | −2.97 | Isopropoxy- |
| 109.0285 (100.00) | C6H5O2 | −0.94 | dihydrofuro-furan | ||
| 81.0338 (24.72) | C5H5O | −4.25 | |||
| 53.0404 (5.19) | C4H5 | −34.02 | |||
| Standard Compounds | |||||
| 2,5-HMF | 1.91 | [127→]: 127.0394 (27.64) |
C6H7O3 | −3.63 | |
| 109.0289 (100.00) | C6H5O2 | −4.74 | |||
| 81.0347 (44.59) | C5H5O | −14.63 | |||
| 53.0404 (20.76) | C4H5 | −34.85 | |||
| [109→]*: 109.0292 (100.00) |
C6H5O2 | −7.02 | |||
| 81.0348 (87.99) | C5H5O | −16.19 | |||
| 53.0403 (83.09) | C4H5 | −32.78 | |||
| Ethyl-2-furoate | 10.39 | [141→]: 141.0535 (42.94) |
C7H9O3 | 7.67 | |
| 113.0233 (100.00) | C5H5O3 | 0.42 | |||
| 95.0130 (99.29) | C5H5O2 | −2.63 | |||
| Propyl-2-furoate | 11.38 | [155→]: 155.0712 (12.54) |
C8H11O3 | −6.13 | |
| 113.0233 (100.00) | C5H5O3 | 0.25 | |||
| 95.0142 (53.88) | C5H5O2 | −14.94 | |||
* unstable ion; HMF: Hydroxymethyl-furaldehyde.