Table 1 Serum differential metabolites detected by UHPLC-MS between TNBC and HC subjects

1

Isonicotinic acid

600.2

C6H5NO2

C07446

[M-H]-

2

Ergothioneine

102.7

C9H16N3O2S

C05570

[M + H]+

3

Glutaric acid

86.1

C5H8O4

C00489

[M-H]-

4

Urocanic acid

139.1

C6H6N2O2

C00785

[M-H]-

5

Acetylcholine chloride

33

C7H16NO2. Cl

C08201

[M-H]-

6

2,3-Butanediol

152.6

C4H10O2S2

C00265

[M + H]+

7

5’-Methylthioadenosine

897.2

C11H15N5O3S

C00170

[M-H]-

8

N-Acetyl-D-tryptophan

397.1

C13H14N2O3

C03137

[M + H]+

9

9(S)-HPOT

855.1

C18H30O4

C16321

[M + H]+

10

4-Hydroxyphenylacetaldehyde

95.1

C8H8O2

C03765

[M + H]+

11

7-Methylguanine

139.6

C6H7N5O

C02242

[M + H]+

12

Thymidine

539.7

C10H14N2O5

C00214

[M-H]-

13

Oxalacetic acid

83.1

C4H4O5

C00036

[M-H]-

14

CMP-3-deoxy-D-manno-octulosonate

773

C17H26N3O15P

C04121

[M-H]-

15

Oxoglutaric acid

75.8

C5H6O5

C00026

[M-H]-

16

Bilirubin

917.5

C33H36N4O6

C00486

[M + H]+

17

Thymine

430.5

C5H6N2O2

C00178

[M-H]-

18

L-Valine

135.2

C5H11NO2

C00183

[M + H]+

19

Arachidic acid

917.3

C20H40O2

C06425

[M-H]-

20

(S)-4-Hydroxymandelate

245.5

C8H8O4

C03198

[M + H]+

21

Pipecolic acid

96.9

C6H11NO2

C00408

[M + H]+

22

L-Methionine

137.4

C5H11NO2S

C00073

[M-H]-