Table 3 Compounds tentatively identified in methanolic extracts of sugarcane molasses and vinasses (EMB and EVB) by UHPLC-ESI-QTOF-MS/MS analysis.

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

Adduct

Monoisotopic mass

[M-H]− (m/z)

Error [ppm]

EMB

EVB

Relative abundance*

(%)

Relative abundance*

(%)

B01

1.979

Dihydroferulic acid 4-sulfate

C10H12O7S

[M-H]−

276.0304

275.0231

− 0.7

123,709 (3.5%)

2.4%

–

–

B02

2.048

Quinic acid

C7H12O6

[M-H]−

192.0634

191.0560

− 0.1

140,664 (6.3%)a

2.7%

124,977 (7.4%)a

2.0%

B03

2.529

Pyrocatechol

C6H6O2

[M-H]−

110.0368

109.0280

− 1.6

–

–

85,889 (13.6%)

1.4%

B04

2.943

Chlorogenic acid isomer I

C16H18O9

[M-H]−

354.0951

353.0880

0.5

439,841 (10.1%)a

8.5%

266,110 (0.5%)b

4.4%

B05

3.271

4-Hydroxybenzoic acid

C7H6O3

[M-H]−

138.0317

137.0220

− 3.6

395,370 (1.5%)a

7.6%

728,116 (18.5%)b

11.9%

B06

3.437

Coumaroylquinic acid isomer I

C16H18O8

[M-H]−

338.1002

337.0930

0.3

81,027 (0.2%)a

1.6%

111,728 (21.5%)a

1.8%

B07

3.649

Chlorogenic acid isomer II

C16H18O9

[M-H]−

354.0951

353.0880

0.5

188,224 (2.8%)a

3.6%

119,351 (20.4%)b

2.0%

B08

3.755

Chlorogenic acid isomer III

C16H18O9

[M-H]−

354.0951

353.0880

0.5

193,023 (27.7%)a

3.7%

263,128 (4.3%)a

4.3%

B09

3.758

Vanillin

C8H8O3

[M-H]−

152.0473

151.0401

0.2

–

–

154,895 (0.7%)

2.5%

B10

3.841

Feruloylquinic acid isomer I

C17H20O9

[M-H]−

368.1107

367.1030

− 1.2

354,965 (1.4%)a

6.9%

365,918 (32.5%)a

6.0%

B11

3.874

Vanillic acid/Homogentisic acid

C8H8O4

[M-H]−

168.0423

167.0330

− 1.7

–

–

85,195 (2.4%)

1.4%

B12

3.941

Caffeic acid

C9H8O4

[M-H]−

180.0423

179.0330

− 1.5

80,021 (10.4%)a

1.5%

79,644 (9.3%)a

1.3%

B13

4.057

4-Hydroxybenzaldehyde

C7H6O2

[M-H]−

122.0368

121.0262

− 3.2

722,799 (4.9%)a

13.9%

281,355 (15.9%)b

4.6%

B14

4.060

2,4-Dihydroxybenzoic acid

C7H6O4

[M-H]−

154.0266

153.0195

0.9

414,494 (5.2%)a

8.0%

1,369,233 (12.1%)b

22.4%

B15

4.308

Coumaroylquinic acid isomer II

C16H18O8

[M-H]−

338.1002

337.0930

0.3

263,871 (1.3%)a

5.1%

235,335 (7.7%)a

3.9%

B16

4.696

Feruloylquinic acid isomer II

C17H20O9

[M-H]−

368.1107

367.1030

− 1.2

242,759 (10.6%)

4.7%

–

–

B17

4.802

p-Coumaric acid

C9H8O3

[M-H]−

164.0473

163.0380

− 1.9

770,213 (19.8%)a

14.9%

1,071,451 (24.1%)a

17.6%

B18

5.041

Schaftoside

C26H28O14

[M-H]−

564.1479

563.1400

− 1.1

373,169 (8.4%)a

7.2%

342,420 (27.0%)a

5.6%

B19

5.094

Apigenin-6,8-C-diglucoside

C27H30O15

[M-H]−

594.1585

593.1503

− 1.5

103,895 (4.4%)

2.0%

–

–

B20

5.137

3,4-Dihydrobenzaldehyde

C7H6O3

[M-H]−

138.0317

137.0230

− 0.8

129,093 (9.6%)a

2.5%

140,294 (7.9%)a

2.3%

B21

5.190

Methoxyluteolin-8-C-glucoside

C22H22O11

[M-H]−

462.1162

461.1078

− 2.5

164,625 (20.9%)a

3.2%

128,851 (6.1%)a

2.1%

B22

5.327

Ferulic acid

C10H10O4

[M-H]−

194.0579

193.0500

− 2.3

–

–

146,810 (15.8%)

2.4%

  1. * Relative abundance values are accompanied by their respective relative standard deviation (RSD—%). Superscript letters (a,b) indicate statistically significant differences for the same row (p < 0.05).
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