Table 3 Annotated metabolites collected from subalpine watersheds

From: River channel connectivity shifts metabolite composition and dissolved organic matter chemistry

Compound

Score

Ion intensity

m/z

Retention time (s)

Molecular weight (g/mol)

KEGG classification

Lyxose

2

1.07E + 08

73.09

905.41

150.13

Carbohydrate (pentose sugar)

Dodecaethylene glycol

2

1.04E + 08

117.11

1,048.61

546.65

Ether (polyethylene glycols)

2-hydroxy-pyridine

2

9.15E + 07

117.12

883.29

95.10

Pyridinones

Glycerol

2

2.89E + 08

131.12

842.33

92.09

Sugar alcohol

Triethylene glycol

2

5.48E + 08

144.14

157.86

150.17

Ether (polyethylene glycols)

Galactose

2

7.25E + 07

144.14

259.73

180.16

Hexose (carbohydrate)

Tripropylene glycol mono-n-butyl ether

2

2.02E + 07

151.08

360.78

248.36

Ether (polyethylene glycols)

Syringic acid

2

1.93E + 08

152.07

191.13

198.17

Gallic acid and derivatives

Lumichrome

2

2.37E + 08

187.16

755.85

242.23

Flavin pigment

Palmitic acid

2

5.26E + 06

189.09

344.35

256.42

Long-chain fatty acid

Arabinofuranose

2

3.57E + 07

217.12

457.45

150.13

Pentose (carbohydrate)

Isovanillic acid

2

3.20E + 06

219.14

848.21

168.15

P-methoxybenzoic acids and derivatives

Heptaethylene glycol

2

1.33E + 06

295.16

738.69

326.39

Ether (polyethylene glycols)

Propylene glycol

2

1.59E + 07

297.10

551.73

76.09

Secondary alcohol

Benzoic acid

2

5.88E + 06

317.16

563.13

122.12

Benzoic acid

Coumaric acid

2

3.02E + 06

361.17

1,033.60

164.05

Hydroxycinnamic acids and derivatives

Sucrose

2

2.79E + 07

371.29

848.38

342.30

O-glycosyl compounds (disaccharides)

Dodecanoic acid

2

1.36E + 06

455.29

1,008.71

200.32

Medium-chain fatty acid (lipids)

Stearic acid

2

1.00E + 06

473.23

994.22

284.48

Long-chain fatty acid (lipids)

Glyceric acid

2

1.15E + 06

502.20

1,018.32

106.08

Sugar acids and derivatives

Nonanoic acid

2

9.43E + 05

506.07

983.12

158.23

Medium-chain fatty acid (lipids)

Thiazole

2

1.07E + 06

521.79

943.04

85.13

Thiazole

Decaethylene glycol

2

6.69E + 05

589.26

1,024.46

458.55

Ether (polyethylene glycols)

  1. The ion intensity and m/z values are reported for the largest ion fragment within each clustered spectrum (where each spectrum represents a single TMS-derived metabolite). Lower parent ion m/z values indicate higher compound volatility and are typically associated with faster elution. Spectra were clustered using RamClust. Annotation scores were acquired by querying NIST Standard Reference and KEGG databases, and classified using ClassyFire, a taxonomic database. InChI identifiers are reported in Supplementary Table 4
  2. TMS trimethylsilyl, KEGG Kyoto Encyclopedia of Genes and Genomes
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