Results
Spectrum Prediction Input Parameters:
| Parent Compound Structure (InChi Format) | InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 |
|---|---|
| Parent Compound Mass | 88.05242949568 |
| Spectra Type | ESI |
| Ion Mode | Positive |
| Adduct Type | [M+H]+ |
| Probability Threshold | 0.001 |
| Status | Completed |
Results:
Computed Results: Download
Predicted spectra are shown below. Peaks for which corresponding fragments have been found are colored red; unassigned peaks are colored blue. Hover over the peaks to see the exact mass and intensity values, along with the highest scoring assigned fragments, if found. Clicking on red spectra lines will show a list of all possible predicted fragments for that peak. A list of all possible matching fragments is shown below the spectra.
Predicted Low Energy MsMs Spectrum (10V), [M+H]+
Predicted Medium Energy MsMs Spectrum (20V), [M+H]+
Predicted High Energy MsMs Spectrum (40V), [M+H]+
Peak Table and Fragment Structures
Fragment IDs are shown in red. Corresponding scores for each fragment are in blue.Spectra Peaks and Possible Matching Fragments for InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
| energy0 | |||
|---|---|---|---|
| 41.00219107 | 8.755326692 | 9 | 8.7553 |
| 43.01784114 | 51.31600805 | 2 | 51.316 |
| 45.0334912 | 13.06473907 | 3 | 13.065 |
| 47.04914126 | 8.590103976 | 15 | 8.5901 |
| 71.04914126 | 6.196110897 | 11 | 6.1961 |
| 89.05970549568 | 6.196110897 | ||
| energy1 | |||
| 29.03857658 | 4.178246873 | 10 | 4.1782 |
| 43.01784114 | 60.20976944 | 2 | 60.21 |
| 45.0334912 | 21.1506099 | 3 | 21.151 |
| 47.04914126 | 7.97299214 | 15 | 7.973 |
| 61.02840582 | 2.492245752 | 7 | 2.4922 |
| 89.05970549568 | 2.492245752 | ||
| energy2 | |||
| 41.00219107 | 4.414469497 | 9 | 4.4145 |
| 43.01784114 | 85.42650504 | 2 | 85.427 |
| 44.99710569 | 1.159264549 | 5 | 1.1593 |
| 45.0334912 | 5.603623451 | 3 | 5.6036 |
| 61.02840582 | 1.006069883 | 7 | 1.0061 |
| 89.05970549568 | 1.006069883 | ||
Fragments Generated
| Structure | ID | Mass | SMILES |
|---|---|---|---|
 | 0 | 89.05970595 | CCOC(C)=[OH+] |
 | 1 | 73.02840582 | C=[O+]C(=C)O |
 | 2 | 43.01784114 | C#C[OH2+] |
 | 3 | 45.0334912 | C=C[OH2+] |
 | 4 | 73.02840582 | C#COC[OH2+] |
 | 5 | 44.99710569 | O=C=[OH+] |
 | 6 | 63.04405588 | CC(O)[OH2+] |
 | 7 | 61.02840582 | C=C(O)[OH2+] |
 | 8 | 59.01275576 | [CH+]=C(O)O |
 | 9 | 41.00219107 | [C+]#CO |
 | 10 | 29.03857658 | C=[CH3+] |
 | 11 | 71.04914126 | C#C[OH+]CC |
 | 12 | 55.01784114 | C#C[O+]=C |
 | 13 | 27.02292652 | C#[CH2+] |
 | 14 | 69.0334912 | C#C[OH+]C=C |
 | 15 | 47.04914126 | CC[OH2+] |
 | 16 | 31.01784114 | C=[OH+] |
 | 17 | 87.04405588 | C#COC(C)[OH2+] |