Table 2 Overview of volatile organic compounds from TD-GC–MS and SPME-GC–MS analysis.

From: Ingredients for microbial life preserved in 3.5 billion-year-old fluid inclusions

						Rel. abundance TD [%]^c		Rel. abundance SPME [%]^c
Peak label	Compound	Level of confidence^a	Chemical formula	Key ions (m/z)	RT^b	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	Oxolane^d	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).

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Table 2 Overview of volatile organic compounds from TD-GC–MS and SPME-GC–MS analysis.

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