Table A.1
List of O-bearing neutral and non-radical organic molecules(a) identified as best candidates to explain the 3 August 2015 overall DFMS mass spectrum.
| Molecule (identifier) | Sum formula | Mass (Da) | Level-of-confidence indicator | Abundance rel. to methanol (%) |
|---|---|---|---|---|
| Cometary O-bearing reference molecules | ||||
| Carbon monoxide (no. 1) | CO | 28 | 3 | 292 |
| Carbon dioxide (no. 51) | CO2 | 44 | 3 | 1071 |
| Carboxylic acids (R–COOH) and carboxylate esters (R–COO–R) | ||||
| Formic acid (no. 52) | CH2O2 | 46 | 3 | 36 |
| Acetic acid (no. 54) | C2H4O2 | 60 | 3 | 11 |
| Methyl formate (no. 56) | C2H4O2 | 60 | 3 | 44 |
| 2-Propenoic acid (no. 58) | C3H4O2 | 72 | 3 | 6.3 |
| Propanoic acid (no. 59) | C3H6O2 | 74 | 3 | 39 |
| 2(3H)-Furanone (no. 63) | C4H4O2 | 84 | 2 | 12 |
| Cyclopropanecarboxylic acid (no. 64) | C4H6O2 | 86 | 1 | 12 |
| γ-Butyrolactone (no. 65) | C4H6O2 | 86 | 1 | 66 |
| Butanoic acid (no. 68) | C4H8O2 | 88 | 2 | 13 |
| Cyclopropanecarboxylic acid methyl ester (no. 73) | C5H8O2 | 100 | 2 | 2.5 |
| Propanoic acid ethyl ester (no. 74) | C5H10O2 | 102 | 2 | 15 |
| Benzoic acid (no. 77) | C7H6O2 | 122 | 3 | 25 |
| Aldehydes (R–CHO) and ketones (R–CO–R) | ||||
| Formaldehyde (no. 2) | CH2O | 30 | 3 | 206 |
| Ketene (no. 4) | C2H2O | 42 | 3 | 71 |
| Acetaldehyde (no. 5) | C2H4O | 44 | 3 | 150 |
| 2-Propynal (no. 8) | C3H2O | 54 | 2 | 1.7 |
| 2-Propenal (no. 9) | C3H4O | 56 | 2 | 29 |
| Propanal (no. 11) | C3H6O | 58 | 3 | 48 |
| Acetone (no. 10) | C3H6O | 58 | 3 | 118 |
| Glyoxal (no. 53) | C2H2O2 | 58 | 2 | 2.5 |
| Glycolaldehyde (no. 55) | C2H4O2 | 60 | 3 | 44 |
| Butanal (no. 16) | C4H8O | 72 | 3 | 12 |
| 2,4-Cyclopentadiene-1-one (no. 19) | C5H4O | 80 | 2 | ?(b) |
| 3-Furaldehyde (no. 71) | C5H4O2 | 96 | 1 | 2.2 |
| Benzaldehyde (no. 28) | C7H6O | 106 | 3 | 4.1 |
| 4-Methylbenzaldehyde (no. 33) | C8H8O | 120 | 2 | 4.3 |
| 6-methyl-3,5-heptadien-2-one (no. 35) | C8H12O | 124 | 1 | 8.3 |
| 2,6-Dimethylcyclohexanone (no. 36) | C8H14O | 126 | 1 | 19 |
| Alcohols (R–OH) | ||||
| Methanol (no. 3) | CH4O | 32 | 3 | 100(c) |
| Ethanol (no. 7) | C2H6O | 46 | 3 | 4.1 |
| Isopropanol (no. 12) | C3H8O | 60 | 2 | 19 |
| n-Propanol (no. 13) | C3H8O | 60 | 3 | 5.0 |
| Ethylene glycol (no. 57) | C2H6O2 | 62 | 3 | 50 |
| 2-Butanol (no. 18) | C4H10O | 74 | 2 | 8.3 |
| 1,2-Propanediol (no. 62) | C3H8O2 | 76 | 2 | 24 |
| 2-Methoxyethanol (no. 60) | C3H8O2 | 76 | 3 | 27 |
| Phenol (no. 25) | C6H6O | 94 | 2 | 7.7 |
| 2-Furanmethanol (no. 72) | C5H6O2 | 98 | 3 | 18 |
| Benzyl alcohol (no. 29) | C7H8O | 108 | 1 | 4.1 |
| Hydroquinone (no. 76) | C6H6O2 | 110 | 2 | 2.6 |
| 2-Methylcyclohexanol (no. 31) | C7H14O | 114 | 1 | 30 |
| Ethers (R–O–R) | ||||
| Dimethyl ether (no. 6) | C2H8O | 46 | 3 | 3.1 |
| Furan (no. 14) | C4H4O | 68 | 2 | 1.7 |
| 2,3-Dihydrofuran (no. 15) | C4H6O | 70 | 2 | 8.3 |
| Tetrahydrofuran (no. 17) | C4H8O | 72 | 3 | 64 |
| Methylal (no. 61) | C3H8O2 | 76 | 2 | 4.0 |
| 2-Methylfuran (no. 20) | C5H6O | 82 | 3 | 11 |
| 2,3-Dihydro-4-methylfuran (no. 21) | C5H8O | 84 | 3 | 20 |
| Tetrahydropyran (no. 22) | C5H10O | 86 | 3 | 25 |
| 1-Ethoxypropane (no. 23) | C5H12O | 88 | 3 | 3.9 |
| 2-Methoxy-2-methylpropane (no. 24) | C5H12O | 88 | 3 | 0.2 |
| 1,3-Dioxane (no. 66) | C4H8O2 | 88 | 3 | 6.2 |
| 1,4-Dioxane (no. 67) | C4H8O2 | 88 | 3 | 13 |
| 1-Ethoxy-1-methoxyethane (no. 69) | C4H10O2 | 90 | 2 | 19 |
| 2,5-Dimethylfuran (no. 26) | C6H8O | 96 | 3 | 11 |
| 3-Methoxycyclopentene (no. 27) | C6H10O | 98 | 3 | 33 |
| 4-Methyl-1,3-dioxane (no. 75) | C5H10O2 | 102 | 2 | 20 |
| 2,3,5-Trimethylfuran (no. 30) | C7H10O | 110 | 2 | 9.3 |
| Benzofuran (no. 32) | C8H6O | 118 | 3 | 1.9 |
| Ethoxybenzene (no. 34) | C8H10O | 122 | 1 | 19 |
| Peroxides (R–OO–R) | ||||
| Diethyl peroxide (no. 70) | C4H10O2 | 90 | 2 | 3.8 |
Notes. (a) Molecules are subdivided into groups according to their chemical functionalities, as described in Section 4, starting always with the molecule with the smallest molecular weight. We always exclude CO and CO2 because they are not organic and do not belong in any of the groups. (b) No NIST mass spectrum available for any of the structural isomers of with the sum formula C5H4O. The proposed molecule seems to be a plausible candidate, but no ARM can be estimated due to the missing fragmentation information. (c) Definition. Abundance estimates have been normalized relative to methanol.
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