Skip to main content
. 2021 Feb 17;12:1101. doi: 10.1038/s41467-021-21323-z

Table 2.

Overview of volatile organic compounds from TD-GC–MS and SPME-GC–MS analysis.

Rel. abundance TD [%]c Rel. abundance SPME [%]c
Peak label Compound Level of confidencea Chemical formula Key ions (m/z) RTb 150 °C 250 °C Median SD
CO2 Carbon dioxide 2 CO2 44 9.27* High High
H2S Hydrogen sulfide 2 H2S 34 12.09* High High
COS Carbonyl sulfide 2 COS 60 11.51 24.48 4.56 4.59 1.41
H2O Water 2 H2O 18 12.93* High High high 0,00
SO2 Sulfur dioxide 2 SO2 48, 64 15.51 14.31
Ea Ethanal 2 C2H4O 44 15.58 1.40 1.91 1.75
MT Methanethiol 2 CH4S 48 15.70 7.80 5.04 3.97 0.46
Bu But-1-ene 1 C4H8 56 16.21 tr 1.84 tr
Eo Ethanol 3 C2H6O 45 17.26 tr tr
Pa Prop-2-enal 2 C3H4O 56 17.55 0.35 0.33 0.00
CS2 Methanedithione 2 CS2 76 17.63 43.20 45.80 9.08 1.63
Pa' Propanal 3 C3H6O 58 17.68 0.35 0.54 0.42
ET Ethanethiol 2 C2H6S 29, 47, 62 17.70 tr 0.43 0.69 0.27
MSM (Methylsulfanyl)methane 2 C2H6S 47, 62 17.79 tr 0.13 1.56 0.49
Po Propan-2-one 2 C3H6O 43, 58 17.84 3.89 1.87 7.28 2.48
Ba But-2-enal 3 C4H6O 70 18.46 0.64 0.87 0.00
Ox Oxolaned 2 C4H8O 72 19.27 tr 11.28 4.71 3.64
Bo Butan-2-one 3 C4H8O 72 19.38 tr 3.06 1.23
Hex n-Hexane (RT standard) C6H14 19.68
TP Thiophene 2 C4H4S 84 19.89 tr 0.64 0.53 0.04
B Benzene 2 C6H6 78 19.97 0.38 0.52 0.33
Ac Acetic acid 3 C2H4O2 60 20.10 20.63 8.89 1.71 0.29
MB 3-methylbutan-2-one 3 C5H10O 86 20.44 0.69 0.00
Mxp 1-Methoxypropan-2-ol 3 C4H10O2 45,47 20.72 4.01 0.00
Pe Pentanal 3 C5H10O 44,58 20.73 tr
MDSM (Methyldisulfanyl)methane 2 C2H6S2 94 20.91 7.70 3.58
To Toluene 2 C7H8 91 21.36 4.05 1.08
TL Thiolane 2 C4H8S 60, 88 21.41 1.20
MP 4-Methylpentan-2-one 3 C6H12O 43, 58, 85 > 100 21.63 5.23 0.90
Ha Hexanal 3 C6H12O 56, 82 22.17 2.53 0.15
MEDS (Methyldisulfanyl)ethane 2 C3H8S2 108 22.34 1.31 0.38
Xy I p-Xylene 2 C8H10 91, 106 22.91 tr
Xy II m-Xylene 2 C8H10 91, 106 22.99 1.04 0.32
Pac 1-Methoxyprop-2-yl acetate 1 C6H12O3 72, 87 23.19 1.15 0.06
Xy III o-Xylene 2 C8H10 91, 106 23.37 tr
Sty Styrene 1 C8H8 91, 104 23.41 tr
CH Cyclohexanone 3 C6H10O 98 23.66 1.97 1.28
Hp Heptanal 3 C7H14O 55, 70 24.27 1.09 0.07
BA Benzaldehyde 2 C7H6O 77, 106 25.09 0.89 16.23 3.78
MTSM (Methyltrisulfanyl)methane 2 C2H6S3 126 25.18 11.44 7.07
TMB I 1,3,5-Trimethyl benzene 1 C9H12 105, 120 25.23 tr
TMB II 1,2,4-Trimethyl benzene 2 C9H12 105, 120 25.35 tr
MH 6-Methylheptan-3-one 1 C8H16O 72, 99 25.95 2.03 0.00
TMB III 1,2,3-Trimethyl benzene 2 C9H12 105, 120 26.04 2.03 0.68

See also Supplementary Fig. 2 for molecular structures.

RT retention time, TD thermal decrepitation/desorption, SPME solid phase micro extraction, SD standard deviation, tr traces.

aLevel of confidence: 3 = verified by standard, 2 = clear identification with reference spectra, 1 = tentative identification.

bRT marked by asterisks (*) are from TD-GC–MS analysis, other RT from SPME-GC–MS experiments. From 15 min RT in both methods are similar.

cCompounds present in traces (tr) and main components (CO2, H2S, H2O) were not included in relative abundance calculations.

dSmall amounts of oxolane were identified in SPME-GC–MS blanks (see Supplementary Fig. 4).