Table 1. Compounds identified through PTR-Analysis.
Compound sa | Measured, m/zb | Protonated chemical formulac | Chemical and functional grouping cd | Tentative of identificationse | Theoretical, m/zf | Compound classificationg | PTR-TOF citationsh | Tuber magnatum citationsi | Tuberspp. Citationsl | bVOCs citationsm |
---|---|---|---|---|---|---|---|---|---|---|
1 | 27.025 | C2H3+ | H1 | Acetylene | 27.0229 | O | 46 | |||
2 | 29.039 | C2H5+ | H2 | Alkyl fragment (ethanol) | 29.0386 | O | 21 | |||
3 | 31.042 | CH3O+ | O1 | Formaldheyde | 31.0178 | X | 46 | |||
4 | 33.033 | CH5O+ | O2 | Methanol | 33.0335 | X | 21,26 | 18 | 27 | |
5 | 34.995 | H3S+ | S1 | Hydrogen sulfide | 34.9949 | X | 21 | 44,51 | ||
6 | 41.039 | C3H5 + | H3 | Alkyl fragment | 41.0385 | X | 20,21,26 | |||
7 | 42.034 | C2H4N+ | O3 | Acetonitrile | 42.0338 | X | 21,26 | |||
8 | 43.018 | C2H3O+ | O4 | Alkyl fragment (ethenone) | 43.0178 | X | 26 | |||
9 | 43.054 | C3H7+ | H4 | Alkyl fragment (propene) | 43.0542 | X | 26 | 46 | ||
10 | 45.033 | C2H5O+ | O5 | Acetaldehyde | 45.0334 | X | 21,26 | 18 | 12,14,15,46,47 | |
11 | 46.990 | CH3S+ | S2 | Methanethial | 46.9949 | O | 48 | |||
12 | 47.013 | CH3O2+ | O6 | Formic acid | 47.0128 | O | 21,26 | 46 | ||
13 | 47.049 | C2H7O+ | O7 | Ethanol | 47.0491 | X | 21,26 | 10,12,18,49 | 14,46,47,50 | |
14 | 49.011 | CH5S+ | S3 | Methanethiol | 49.0106 | X | 21,26 | 5,10,18 | 46,47,51 | |
15 | 53.038 | C4H5+ | H5 | Cyclobutadiene | 53.0385 | O | 52,53 | |||
16 | 55.054 | C4H7+ | H6 | Alkyl fragment | 55.0542 | X | 26 | |||
17 | 57.034 | C3H5O+ | O8 | 2-Propenal (Acrolein) | 57.0334 | O | 21 | 54 | ||
18 | 57.068 | C4H9+ | H7 | 1-Butene (alkyl fragment) | 57.0699 | X | 21 | 55 | ||
19 | 59.049 | C3H7O+ | O9 | 2-Propanone (acetone) | 59.0491 | X | 21,26 | 10,12 | 14,15 | 46,47,56,57 |
20 | 61.028 | C2H5O2 + | O10 | Acetic acid | 61.0284 | X | 21,26 | 49 | 12,15 | 46,47,58,59,60 |
21 | 63.026 | C2H7S+ | S4 | Dimethyl sulfide | 63.0262 | X | 21,26 | 5,10,12,18,49 | 14,15,16,17 | 46,51 |
22 | 65.023 | CH5O3+ | O11 | Methanetriol | 65.0233 | O | 61 | |||
23 | 67.054 | C5H7+ | H8 | 3-Penten-1-yne | 67.0542 | X | 62 | |||
24 | 68.05 | C4H6N+ | O12 | Pyrrole | 68.0494 | X | 20 | 10,11 | ||
25 | 69.033 | C4H5O+ | T1 | Furan | 69.0336 | X | 20 | 63 | ||
26 | 69.070 | C5H9+ | T2 | 2-Methyl-1,3- butadiene (isoprene) | 69.0698 | X | 21 | 12 | 51,56 | |
27 | 71.049 | C4H7O+ | O13 | 3-Buten-2-one | 71.0491 | X | 10 | |||
28 | 71.086 | C5H11+ | H9 | Alkyl fragment (several compounds) | 71.0855 | O | 20,26 | |||
29 | 73.03 | C3H5O2+ | O14 | Acrylic Acid | 73.0284 | X | 15 | |||
30 | 73.065 | C4H9O+ | O15 | 2-Butanone | 73.0648 | X | 21,26 | 12,14,15,17,27 | 64 | |
31 | 74.061 | C3H8NO+ | O16 | Dimethylformamide | 74.0610 | O | 65 | |||
32 | 75.044 | C3H7O2+ | O17 | Methyl acetate | 75.0441 | X | 21 | 14 | ||
33 | 75.080 | C4H11O+ | O18 | 2-Methyl-1-propanol (isobutanol) | 75.0804 | X | 12,27 | 46,51,56,60,64 | ||
34 | 77.01 | C3H9S+ | S5 | 1-Propanethiol | 77.0055 | O | 55 | |||
35 | 78.046 | C2H6OS+ | S6 | (Methylsulfinyl)methanide | 78.0133 | O | 45 | |||
36 | 79.021 | C2H7OS+ | S7 | Dimethyl sulfoxide (Sulfinylbismethane) | 79.0212 | X | 18 | |||
37 | 80.049 | C5H6N+ | O19 | Pyridine | 80.0494 | X | 20 | 27 | ||
38 | 81.000 | CH5S2+ | S8 | Bis(methylthio) methane | 80.9827 | X | 10 | |||
39 | 81.069 | C6H9+ | H10 | Alkyl fragment (hexenals/hexenols/terpenoids) | 81.0699 | X | 21,25,26 | |||
40 | 82.06 | C6H10+ | H11 | Cyclopentenyl carbenium | 82.0777 | # | ||||
41 | 83.049 | C5H7O+ | T3 | 2-Methylfuran | 83.0491 | X | 20 | 10 | 12 | 51 |
42 | 85.029 | C4H5O2+ | T4 | 5 h-Furan-2-one | 85.0284 | X | 27 | |||
43 | 86.018 | C4H6S+ | S9 | Thiophenium | 86.0184 | O | 66 | |||
44 | 87.043 | C4H7O2+ | O20 | Butan-4-olide | 87.0441 | X | 15 | 51 | ||
45 | 87.081 | C5H11O+ | O21 | 2-Methylbutanal | 87.0804 | X | 12 | 15,17 | 46 | |
46 | 88.030 | C4H8S+ | S10 | 3,4-Dihydro-2H-thiophene | 88.0341 | O | 66 | |||
47 | 89.041 | C4H9S+ | S11 | Allyl methyl sulfide | 89.0419 | X | 5,9 | 12 | ||
48 | 89.056 | C4H9O2+ | O22 | 3-Hydroxy-2-butanone (acetoin) | 89.0597 | X | 21 | 15,27 | 46,50,51,60,67 | |
49 | 91.055 | C4H11O2+ | O23 | 2-3-Butanediol | 91.0753 | X | 12,27 | 46,51,67 | ||
50 | 93.035 | C3H9OS+ | S12 | 2-Methylmercaptoethanol | 93.0368 | O | 51,68 | |||
51 | 93.068 | C7H9+ | AH1 | Methylbenzene (toluene) | 93.0698 | X | 21 | 12,15,69 | 55 | |
52 | 95.010 | C2H7O2S+ | S13 | Dimethyl sulfone | 95.0035 | X | 20,26 | 10,18 | ||
53 | 97.025 | C5H5O2 + | T5 | Furfural (2-Furancarboxaldehyde) | 97.0284 | X | 25 | 15 | 46,67 | |
54 | 97.065 | C6H9O+ | T6 | 2,4-Dimethylfuran | 97.0647 | X | 20 | 10 | ||
55 | 99.044 | C5H7O2+ | T7 | 4-Methyl-5 h-furan-2-one | 99.080 | X | 20 | 27 | ||
56 | 101.045 | C5H9S+ | S14 | 2-Methyl-4,5-dihydrothiophene | 101.0419 | X | 20 | 13,27 | ||
57 | 101.060 | C5H9O2 + | O24 | 2,3-Pentanedione | 101.0597 | X | 21,26 | 10 | ||
58 | 103.050 | C8H7+ | AH2 | Ethynylbenzene | 103.0543 | X | 12,62 | |||
59 | 103.076 | C5H11O2+ | O25 | 4-Hydroxy-3-methyl-2-butanone | 103.0754 | X | 14 | |||
60 | 105.037 | C4H9OS+ | S15 | Methional | 105.0368 | X | 5 | 16,27 | 51 | |
61 | 105.060 | C4H9O3+ | O26 | 4-Hydroxybutanoic acid | 105.0546 | X | 10 | |||
62 | 106.995 | C3H7O2S+ | S16 | 2-Methylthioacetic acid | 107.0161 | X | 5 | |||
63 | 107.086 | C8H1 1 + | AH3 | 1,3-Dimethylbenzene terpenes fragment | 107.0855 | X | 21 | 15 | ||
64 | 109.010 | C6H5S+ | S17 | 2-Ethynylthiophene | 109.0106 | # | ||||
65 | 109.065 | C7H9O+ | P1 | Anisole | 109.0647 | X | 12,15 | |||
66 | 111.044 | C6H7O2+ | T8 | 2-Acetylfuran | 111.0431 | O | 20 | 51,70 | ||
67 | 111.104 | C8H15+ | T9 | 4-Methyl-1,3-heptadiene | 111.1168 | X | 27 | |||
68 | 113.040 | C6H9S | S18 | 2,5-Dimethylthiophene | 113.0419 | # | ||||
69 | 113.100 | C7H13O+ | T10 | 2-Heptenal | 113.0960 | X | 15 | |||
70 | 115.020 | C5H7OS+ | S19 | 2-Methyl-3-furanthiol | 115.0212 | X | 16 | |||
71 | 115.075 | C6H11O2+ | P2 | 3,5-Dimethyldiidro-2(3 h)-furanone | 115.0746 | X | 20 | 10 | 51 | |
72 | 117.078 | C6H13S+ | S20 | Cyclopentyl-1-thiaethane (methylsulfanyl cyclopentane) | 117.0732 | X | 27 | |||
73 | 119.06 | C6H15S+ | S21 | 1-(Methylthio)pentane | 119.0385 | X | 5 | |||
74 | 121.065 | C5H13OS+ | S22 | 2-Hydroxyethyl propyl sulfide | 121.0681 | X | 5 | |||
75 | 121.101 | C9H1 3+ | AH4 | 1,2,4-Trimethylbenzene | 121.0647 | X | 15 | |||
76 | 123.045 | C4H11O2S+ | S23 | Diethanol sulfide | 123.0474 | X | 5 | |||
77 | 123.080 | C8H11O+ | P3 | 1-Methoxy-3-methylbenzene | 123.0804 | X | 12,14,15,27 | |||
78 | 125.010 | C3H9OS2+ | S24 | (Methylsulfinyl)(methylthio)methane | 125.0089 | X | 5 | |||
79 | 125.096 | C8H13O+ | T11 | 2-Butylfuran | 125.0961 | X | 26 | 10 | ||
80 | 127.035 | C6H7O3+ | T12 | Methyl 2-Furancarboxylate | 127.0389 | O | 51,71,72 | |||
81 | 127.112 | C8H15O+ | O27 | 1-Octen-3-one | 127.1117 | X | 26 | 10 | ||
82 | 129.070 | C10H9+ | AH5 | Naphthalene | 129.0698 | X | 15 | 50 | ||
83 | 129.127 | C8H17O+ | T13 | c8 aldehydes and ketones (2-octanone) | 129.1273 | X | 26 | 10 | ||
84 | 131.085 | C7H15S+ | S25 | Methylsulfanylcyclohexane | 131.0888 | X | 27 | |||
85 | 131.107 | C7H15O2+ | O28 | Ethyl 2- methylbutanoate (Ethyl 2-methylbutyrate) | 131.1066 | X | 12,14,27 | |||
86 | 133.101 | C10H13+ | T14 | p-Cymenene | 133.1011 | X | 10 | |||
87 | 135.117 | C10H15+ | T15 | p-Cymene | 135.1168 | X | 5,18 | |||
88 | 137.134 | C10H17+ | T16 | Terpenes (Limonene) | 137.1325 | X | 26 | 5,10,18,49 | ||
89 | 139.148 | C9H15O+ | T17 | 2-Pentylfuran | 139.1117 | X | 10 | 12,15 | 50 | |
90 | 141.130 | C9H17O+ | T18 | 3-Nonen-2-one (several compounds) | 141.1273 | X | 10 | |||
91 | 143.144 | C9H19O+ | O29 | Nonanal | 143.1430 | X | 20,26 | 10 | 73 | |
92 | 143.107 | C8H15O2+ | O30 | 2,3-Octanedione | 143.066 | X | 26,30 | 15 | ||
93 | 145.076 | C10H9O+ | T19 | 3-Phenyl-furan | 145.043 | X | 27 | |||
94 | 147.120 | C8H19S+ | S26 | 2-Ethyl-1-hexanethiol | 147.1201 | X | 5 | |||
95 | 149.130 | C11H17+ | AH6 | (1-Ethylpropyl)benzene | 149.1324 | X | 27 | |||
96 | 151.065 | C6H15S2+ | S27 | Methyl pentyl disulfide | 151.0609 | X | 5 | |||
97 | 153.130 | C10H17O+ | T20 | 2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol (Carveol) | 153.1273 | X | 25 | 5 | ||
98 | 155.010 | C4H11S3+ | S28 | Diethyl trisulfide | 155.0017 | X | 5 | |||
99 | 157.159 | C10H21O+ | O31 | Decanal | 157.1586 | X | 22 | 10 | ||
100 | 159.140 | C9H19O2+ | O32 | 2-Methylbutyl 2-methylpropanoate | 159.1379 | X | 12,27 | |||
101 | 161.155 | C9H21O2+ | O33 | 1,9-Nonanediol | 161.1536 | O | 55,74 | |||
102 | 163.075 | C11H1 5O+ | O34 | 3-Methyl-2-(penta-2,4-dienyl)cyclopent-2-enone | 163.0753 | X | 75 | |||
103 | 167.140 | C11H1 9O+ | T21 | 2-Heptylfuran | 167.1430 | X | 10 | 50 | ||
104 | 169.085 | C9H13O3+ | P4 | 1,2,4-Trimethoxybenzene | 169.0859 | O | 12 | |||
105 | 171.080 | C12H1 1 O+ | O35 | 2-Undecanone | 171.0804 | X | 10 | |||
106 | 175.010 | C6H7O4S+ | S29 | 4-Hydroxybenzenesulfonic acid | 175.0059 | X | 5 | |||
107 | 187.11 | C13H1 5O+ | P5 | 2-Hydroxy-4-isopropylnaphthalene | 187.1117 | X | 27 | |||
108 | 195.180 | C13H23O+ | T22 | 6,10-Dimethyl-5,9-undecadien-2-one (geranylacetone) | 195.1743 | X | 17,75,76 | |||
109 | 197.050 | C7H17S3+ | S30 | Methyl(methylthio)methyl Disulfide | 197.0486 | X | 5 | 77 | ||
110 | 205.195 | C15H25+ | T23 | Sesquiterpenes | 205.195 | X | 25 | 5 | ||
111 | 223.200 | C15H27O+ | T24 | Cedrol | 223.2056 | X | 5 |
aCompound rank.
bMass to charge ratio measured by the Mass Spectrometer.
cCompound’s Chemical formula (H+ added by protonation).
dCompound classification based on their chemical and biochemical properties: AH aromatic hydrocarbon, H hydrocarbon, P phenol, S sulfur compound, T terpene, O others.
ePutative identifications according to spectral properties.
fTheoretical mass to charge ratio found in literature or PTR-TOF-MS manual.
gCompounds were marked related to their bibliography, X = Previously published in Tuber magnatum or Tuber spp., O = Similar signal properties to previously published compounds, # = Signals not previously reported.
hPTR-TOF-MS articles where molecule was reported.
iT. magnatum citations of molecule.
lTuber spp. citation of that article.
mbiological Volatile Organic Compounds (bVOC) previously reported.