Table 3 Discriminative (+ /−) DART-HRMS metabolites detected in milk samples according to the dietary feeding groups.
From: Ambient mass spectrometry for rapid authentication of milk from Alpine or lowland forage
Feeding group | DART-HRMS m/z | Theoretical m/z | Error (ppm) | Elemental formula | Type of ion | Instrument ion mode and extraction solvent | Tentative assignment |
|---|---|---|---|---|---|---|---|
MMS | 114.0664 | 114.0662 | 1.75 | C4H7N3O | [M + H]+ | ( +) MeOH:H2O (80:20 v/v) | Creatinine |
HAY | 113.0243 | 113.0239 | 3.54 | C5H8O4 | [M−H−H2O]− | (−) MeOH:H2O (80:20 v/v) | Acetolactate |
178.1339 | 178.1339 | 0 | C10H12N2 | [M + NH4]+ | ( +) Pure EtAc | Norgramine | |
383.3153 | 383.3156 | − 0.78 | C23H42O4 | [M + H]+ | ( +) Pure EtAc | MAG (20:2) | |
MMS/HAY | 85.0290 | 85.0290 | 0 | C4H6O3 | [M−H2O + H]+ | ( +) MeOH:H2O (80:20 v/v) | Ketoacid derivate |
97.0289 | 97.0290 | 1.05 | C5H6O3 | [M−H2O + H]+ | ( +) MeOH:H2O (80:20 v/v) | Ketoacid derivate | |
127.0390 | 127.0390 | 0 | C6H6O3 | [M + H]+ | ( +) MeOH:H2O (80:20 v/v) | Methyl 2-furoate | |
143.0347 | 143.0344 | 2.1 | C30H48O3 | [M−H]− | (−) MeOH:H2O (80:20 v/v) | 3-hydroxy-2-methylglutarate 2-hydroxy-2-ethylsuccinate | |
145.0494 | 145.0495 | 0.7 | C6H8O4 | [M + H]+ | ( +) MeOH:H2O (80:20 v/v) | Dimethyl fumarate | |
149.0234 | – | – | – | ( +) MeOH:H2O (80:20 v/v) | – | ||
163.0600 | 163.0607 | − 4.3 | C6H12O6 | [M−H2O + H]+ | ( +) MeOH:H2O (80:20 v/v) | Glucose | |
180.0865 | 180.0861 | 2.22 | C6H12O6 | [M + NH4−H2O]+ | ( +) MeOH:H2O (80:20 v/v) | Glucosamine | |
204.0866 | 204.0872 | − 2.9 | C8H15NO6 | [M−H2O + H]+ | ( +) MeOH:H2O (80:20 v/v) | N-acetyl-glucosamine | |
281.2484 | 281.2486 | − 0.7 | C18H34O2 | [M−H]- | (−) Pure EtAc | Oleic acid | |
APS | 89.0241 | 89.0244 | − 3.37 | C3H6O3 | [M−H]− | (−) Pure EtAc | Lactic acid |
227.1250 | – | – | – | ( +) MeOH:H2O (80:20 v/v) | – | ||
313.2733 | 313.2743 | − 3.19 | C19H38O4 | [M−H2O + H]+ | ( +) Pure EtAc ( +) MeOH:H2O (80:20 v/v) | MAG (16:0) | |
331.2839 | 331.2843 | − 1.2 | C19H38O4 | [M−H]+ | ( +) Pure EtAc ( +) MeOH:H2O (80:20 v/v) | MAG (16:0) | |
341.3047 | 341.3056 | − 2.05 | C21H42O4 | [M−H2O + H]+ | ( +) Pure EtAc | MAG (18:0) | |
348.3106 | 348.3108 | − 0.57 | C19H38O4 | [M + NH4]+ | ( +) Pure EtAc | MAG (16:0) | |
359.3153 | 395.0958 | − 1.39 | C21H42O4 | [M−H]+ | ( +) Pure EtAc | MAG (18:0) |
