Table 2 Database annotated metabolites detected in healthy EBC

C25-Allenic-apo-aldehyde

C25 H34 O3

+

8.24

382.2508

383.2579

[M + H]+

0.52

KEGG: C14044

LMPR01070293

19α-19-Hydroxy-3,11-dioxo-12-ursen-28-oic

C29 H42 O5

+

8.40

470.3055

471.3124

[M + H]+

3.35

HMDB38683

2,2,4,4,-Tetramethyl-6-(1-oxopropyl)-1,3,5-cyclohexanetrione

C13 H18 O4

+

10.55

238.1205

261.1105

[M + Na]+

5.21

HMDB33191

Planinin

C21 H22 O6

-

13.10

370.1416

369.1348

[M-H]-

1.88

HMDB38236

25-Hydroxyvitamin D2-25-glucuronide

C34 H52 O8

+

8.34

588.3685

606.4037

[M + NH4]+

3.81

KEGG: C03033

HMDB10342

3-Deoxy-3-azido-25-hydroxyvitamin D3

C27 H43 N3 O

+

7.69

425.3406

446.2932

[M + K-H2O]+

2.64

LMST03020677

3-keto Fusidic acid

C31 H46 O7

+

8.03

530.3267

548.3616

[M + NH4]+

5.04

HMDB60745

Mumefural

C12 H12 O9

-

8.36

300.0481

299.0388

[M-H]-

6.58

HMDB35179

3-Oxooctanoic acid

C8 H14 O3

+

8.09

158.0940

159.1007

[M + H]+

HMDB10721

Fluometuron

C10 H11 F3 N2 O

-

9.40

232.0823

463.1564

[2 M-H]-

1.49

KEGG: C18853

Dibenzyl ether

C14 H14 O

-

13.73

198.1039

197.0967

[M-H]-

2.85

HMDB32078

Marmesin rutinoside

C26 H34 O13

+

10.16

554.1999

537.1973

[M + H-H2O]+

1.12

HMDB41413

Amitraz

C19 H23 N3

+

7.79

293.1892

316.1790

[M + Na]+

4.13

KEGG: C10995

CAS: 33089-61-1

Glutamyl-Glycine

C10 H7 N3 O

+

11.72

223.0123

224.0203

[M + K-H2O]+

3.63

HMDB28819

de-Hypoxanthine futalosine

C14 H16 O7

+

1.77

296.0896

149.0523

[M + 2H]2+

0.78

KEGG: C17010

Diethyltoluamide (DEET)

C12 H17 N O

-

16.74

251.1519

250.1451

[M + CH3COO]-

0.05

KEGG: C10935

CAS: 134-62-3

3,4-Dihydroxyfluorene

C13 H10 O2

+

11.38

198.0691

181.0661

[M + H-H2O]+

6.66

KEGG: C07717

CAS: 42523-20-6

2,3-Dihydro-2,3-dihydroxy-4-(4-methoxyphenyl)-1H-phenalen-1-one

C20 H16 O4

-

7.63

320.1049

319.0981

[M-H]-

1.49

HMDB41463

3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime

C22 H34 N2 O2

+

8.66

358.2620

422.2817

[M + ACN + Na]+

9.24

KEGG: C15106

Hyperin 2''-[glucosyl-(1- > 3)-rhamnoside] 6''-rhamnoside

C39 H50 O25

-

12.42

918.2638

917.2567

[M-H]-

0.20

HMDB39911

Mangostanol

C24 H26 O7

-

13.02

426.1679

485.1805

[M + CH3COO]-

3.73

HMDB29868

Oleoside dimethyl ester

C18 H26 O11

-

9.79

418.1475

453.1160

[M + Cl]-

1.23

HMDB31350

N-Acetyl-6-O-L-fucosyl-D-glucosamine

C14 H25 N O10

-

8.49

349.1370

348.1292

[M-H2O-H]-

3.03

HMDB02220

CAS: 109582-58-3

Oleanolic acid 3-O-beta-D-glucosiduronic acid

C36 H56 O9

+

8.40

632.3924

650.4312

[M + NH4]+

6.2

KEGG: C08964

Methionyl-Arginine

C11 H23 N5 O3 S

+

11.97

305.1522

288.1497

[M + H-H2O]+

2.01

HMDB28967

N-Cyclopropylammelide

C6 H8 N4 O2

-

9.27

204.0403

203.0329

[M-Cl]-

8.76

KEGG: C14149

PE(34:1)-15-isoLG hydroxylactam

C59 H104 N O13 P

+

10.01

1065.7160

1088.7032

[M + Na]+

7.06

KEGG: C06254

LMGP00000061

PE(44:7)

C49 H84 N O8 P

+

9.75

845.5867

868.5782

[M + Na]+

5.18

KEGG: C00350

HMDB09700

Prostaglandin F_2α-biotin

C35 H60 N4 O6 S

+

8.71

664.4234

669.3982

[M + Na-H2O]+

7.77

Prostaglandin D2-biotin

C36 H60 N4 O6 S

+

8.47

676.4234

694.4563

[M + NH4]+

1.30

Prostaglandin E2-biotin

C35 H58 N4 O6 S

+

8.24

662.4045

663.4127

[M + NH4]+

1.63

Tyrosol-histidine

C15 H18 N4 O4

+

7.90

300.1224

301.1300

[M + H-H2O]+

2.79

HMDB29107

S-Farnesyl Thioacetic Acid

C17 H28 O2 S

+

7.44

296.1797

297.1891

[M + H]+

0.87

CAS: 135784-48-4

Terbucarb

C17 H27 N O2

+

13.58

277.2047

278.2088

[M + H]+

9.9

KEGG: C19129

CAS: 1918-11-2

8-Hydroxypinoresinol 4-glucoside

C26 H32 O12

+

9.95

536.1894

537.1986

[M + H]+

6.55

KEGG: C07149

HMDB14643

CAS: 26171-23-3

Ganglioside GM₃ (d18:0/20:0)

C61 H114 N2 O21

+

10.09

1210.7914

597.3970

(M + 2H) + 2[-H2O]+

KEGG: C04730

HMDB11919

Beta-Santalic acid

C15 H22 O2

-

15.63

234.1620

233.1548

[M-H]-

2.93

HMDB39621

Phenylalanyl-Histidine

C15 H18 N4 O3

+

7.77

302.1379

285.1354

[M + H-H2O]+

2.81

HMDB28997

4-Hydroxyphenylacetaldehyde

C8 H8 O2

-

9.28

136.0524

135.0450

[M-H]-

3.11

KEGG: C03765

HMDB03767

Pimelylcarnitine

C14 H25 N O6

-

8.98

303.1682

284.1487

[M-H2O-H]-

3.87

CAS: 7339-87-9