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Table 2 List of tentatively identified metabolites in P. brefeldianum extract analyzed by LC–ESI–MS/MS

From: Anti-inflammatory potential of Penicillium brefeldianum endophytic fungus supported with phytochemical profiling

No

Rt (min)

Precursor m/z

Error ppm

Name

Formula

Adduct ion

MS/MS spectrum

Ontology

1

0.97

191.0218

0.5

Citric acid

C6H8O7

[M−H]−

173.0090, 129.0181, 87.0088, 57.0347

Tricarboxylic acids and derivatives

2

1.03

133.0131

0.4

Malic acid

C4H6O5

[M−H]−

115.0031, 89.0239, 71.0136, 59.0130

Beta hydroxy acids and derivatives

3

1.07

131.1291

− 0.6

Agmatine

C5H14N4

[M+H]+

114.1020, 72.0806, 60.0554

Guanidines

4

1.09

189.1604

0.5

Laminine

C9H20N2O2

[M+H]+

130.0848, 84.0809, 60.0808

l-Alpha-amino acids

5

1.14

146.0447

0

l-Glutamic acid

C5H9NO4

[M−H]−

128.0343, 102.0556

Glutamic acid and derivatives

6

1.16

195.0518

− 0.2

Gluconic acid

C6H12O7

[M−H]−

176.9354, 87.0083, 75.0087, 59.0143

Medium-chain hydroxy acids and derivatives

7

1.18

104.1068

− 6.1

Choline

C5H14NO

[M]+

60.0800, 58.0645

Cholines

8

1.25

146.1171

− 0.4

l-beta-Homoisoleucine

C7H15NO2

[M+H]+

87.0420, 60.0792, 58.0646

Beta amino acids and derivatives

9

1.29

130.0514

0.8

Leucine

C6H13NO2

[M−H]−

84.0765, 61.9892

Leucine and derivatives

10

1.32

243.0613

− 0.7

Uridine

C9H12N2O6

[M−H]−

200.0560, 153.0300, 111.0192

Pyrimidine nucleosides

11

1.34

163.0612

− 0.5

l-(+)-Rhamnose

C6H12O5

[M−H]−

101.0240, 85.0301, 71.0130, 59.0141

Hexoses

12

1.34

341.1043

0.1

Sucrose

C12H22O11

[M−H]−

179.0570, 89.0247, 59.0143

O-glycosyl compounds

13

1.35

118.0863

− 0.9

Glycine–betaine

C5H11NO2

[M+H]+

59.0731, 58.0654

Alpha amino acids

14

1.38

137.0431

0

Hypoxanthine

C5H4N4O

[M+H]+

110.0356, 94.0406

Hypoxanthines

15

1.39

135.0324

− 0.7

Hypoxanthine

C5H4N4O

[M−H]−

92.0251, 65.0136

Hypoxanthines

16

1.39

151.0254

0.4

Xylitol

C5H12O5

[M−H]−

101.0242, 89.0239, 71.0139, 59.0139

Sugar alcohols

17

1.47

113.0303

− 0.5

Uracil

C4H4N2O2

[M+H]+

96.0086, 70.0285, 68.0122

Pyrimidones

18

1.62

124.0383

− 0.3

Nicotinic acid

C6H5NO2

[M+H]+

106.0291, 80.0482, 78.0331

Pyridine carboxylic acids

19

1.74

130.0495

− 1.1

l-5-Oxoproline

C5H7NO3

[M+H]+

84.0437, 56.0493

Alpha amino acids and derivatives

20

1.94

162.1119

0.2

Carnitine

C7H15NO3

[M+H]+

103.0383, 102.0905, 60.0805

Carnitines

21

2.08

164.0723

− 0.9

Phenylalanine

C9H11NO2

[M−H]−

147.0453, 103.0554, 72.0091

Phenylalanine and derivatives

22

3.63

298.0935

0.6

5′-Methylthioadenosine

C11H15N5O3S

[M+H]+

136.0611, 119.0346, 61.0104

5′-Deoxy-5′-thionucleosides

23

6.35

211.1442

− 0.9

3-(2-Methylpropyl)-2,3,6,7,8,8a-hexa hydro pyrrolo[1,2-a] pyrazine-1,4-dione

C11H18N2O2

[M+H]+

183.1483, 114.0921, 98.0587, 70.0650

Alpha amino acids derivatives

24

6.98

208.0959

− 0.8

N-Acetyl phenylalanine

C11H13NO3

[M+H]+

166.0853, 162.0899, 120.0800, 103.0534

Phenylalanine and derivatives

25

7.02

197.1163

− 0.3

6-Hydroxy-4,4,7a-tri methyl-5,6,7,7a-tetrahydro benzofuran-2(4H)-one

C11H16O3

[M+H]+

179.1062, 153.0676, 95.0850, 55.0524

Benzofurans

26

18.05

277.2159

0.1

Linolenic acid

C18H30O2

[M−H]−

208.9232, 102.9573, 71.0152

Lineolic acids and derivatives

27

20.49

279.2324

− 0.3

Linoleic acid

C18H32O2

[M−H]−

261.2235, 59.0148

Lineolic acids and derivatives