Table 4 Compounds tentatively identified in aqueous extracts of sugarcane molasses and vinasses (EMA and EVA) by GC-EI-QTOF-MS analysis using the NIST 20 MS database.

From: Study of two sugarcane by-products as source of secondary metabolites and heat-induced compounds with potential bioactive applications

#

Ret. time [min]

Tentative identification

Molecular formula

Monoisotopic mass

Match factor

Peak area (%)*

EMA

EVA

A01

6.130

2,2-Dimethyl-4-decene

C12H24

168.1878

73

–

5.28

A02

6.410

2,2'-Bi-1,3-dioxolane

C6H10O4

146.0579

82

2.73

–

A03

6.688

4-Hydroxy-2,5-dimethyl-3(2H)-furanone (HDMF)

C6H8O3

128.0473

70

–

1.42

A04

6.733

3-Methylpiperazine-2,5-dione

C5H8N2O2

128.0585

72

4.60

–

A05

7.003

3-Methylcyclopentane-1,2,4-trione

C6H6O3

126.0316

80

16.16

–

A06

7.833

Glycerol

C3H8O3

92.0473

73

7.50

–

A07

8.087

2,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one (DDMP)

C6H8O4

144.0422

90

22.94

7.60

A08

9.935

1-(2-Methyl-1,3-oxathiolan-2-yl) ethanone

C6H10O2S

146.0401

72

4.90

–

A09

10.293

2-Methoxy-4-vinylphenol

C9H10O2

150.0680

87

–

4.15

A10

10.365

4-Methylcatechol

C7H8O2

124.0524

77

2.61

–

A11

10.371

2-Methyl-1,3-dioxolane

C4H8O2

88.0524

87

10.75

4.11

A12

10.656

1-Deoxy-d-arabitol

C5H12O4

136.0735

87

–

8.25

A13

10.767

2,6-Dimethoxyphenol

C8H10O3

154.0629

89

–

5.78

A14

11.504

1-Butoxy-2-propanol

C7H16O2

132.1150

74

–

7.10

A15

11.505

1,2,3-Benzenetriol

C6H6O3

126.0316

81

3.74

–

A16

11.678

5-Decanol

C10H22O

158.1670

71

3.98

–

A17

12.747

2,4-Di-tert-butylphenol

C14H22O

206.1670

91

–

3.15

A18

12.837

1,6-Anhydro-β-D-glucopyranose

C6H10O5

162.0528

83

–

5.79

A19

13.102

4-Butyl-2-methoxyphenol

C11H16O2

180.1150

80

–

3.32

A20

13.425

1,5-Anhydro-d-mannitol

C6H12O5

164.0684

78

–

3.57

A21

14.097

2-(1-Ethoxyethoxy)-2-(2-oxiranyl) ethanol

C8H16O4

176.1048

71

–

5.89

A22

15.073

1-Hydroxycyclohexyl phenyl ketone

C13H16O2

204.1150

92

3.08

3.91

A23

15.579

Tetradecanoic acid

C14H28O2

228.2089

88

2.70

–

A24

17.699

n-Hexadecanoic acid

C16H32O2

256.2402

88

2.40

5.07

A25

17.938

3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid

C17H26O3

278.1881

88

2.58

3.54

A26

19.349

cis-Vaccenic acid

C18H34O2

282.2558

90

–

11.26

A27

19.602

Octadecanoic acid

C18H36O2

284.2715

84

2.20

–

A28

21.312

Eicosanoic acid

C20H40O2

312.3028

79

2.68

–

A29

23.526

3,4-Dimethoxyphenol

C8H10O3

154.0629

85

–

6.73

A30

30.126

Tris (2,4-di-tert-butylphenyl) phosphate

C42H63O4P

662.4463

72

4.45

4.08

  1. * The percentage of the area of the respective chromatographic peak of each compound was considered as its relative abundance within each extract.
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