Table 3 The up-regulated and down-regulated metabolites with top 10 VIP scores in positive mode and negative mode

POS

S4940793

Sulukast

4.817_472.2524

C25 H36 N4 O3 S

472.2524

S29213982

(3β,4β,5α,15α,16β,25s)-4,5,8,15,16,26-Hexahydroxycholestan-3-yl 2-o-methyl-β-d-xylopyranoside

9.354_630.3984

C33 H58 O11

630.3984

S8184341

N-Acetyldeferoxamine

8.127_602.3668

C27 H50 N6 O9

602.3668

S113385087

(2β,3β,5β,22r)-2,20,22-Trihydroxy-6-oxocholesta-7,14-dien-3-yl β-d-glucopyranoside

9.382_608.3536

C33 H52 O10

608.3536

S21171849

1-o-[(1,3,24,28-Tetrahydroxy-4,14-dimethyl-22,28-epoxy-9,19-cycloergostan-4-yl)carbonyl]hexopyranose

9.352_696.406

C37 H60 O12

696.406

S13095592

Timosaponin aiii

9.343_740.4327

C39 H64 O13

740.4327

S10128567

Actodigin

8.093_536.2972

C29 H44 O9

536.2972

S10128391

Cyclic-3,20-bis(1,2-ethanediyl acetal)-11α-(acetyloxy)-5α,6α-epoxypregnane-3,20-dione

9.385_476.2756

C27 H40 O7

476.2756

S24822065

Prostaglandin f2α serinol amide

9.398_427.2936

C23 H41 N O6

427.2936

S24344

Hydrocortisone butyrate (jp15/usp)

9.397_432.2491

C25 H36 O6

432.2491

S388633

Z-Gly-Pro

0.681_306.1219

C15 H18 N2 O5

306.1219

S64280

Promolate

0.692_293.1628

C16 H23 N O4

293.1628

S390806

Cinnamodial

0.667_308.1627

C17 H24 O5

308.1627

S389284

3-(4-Hydroxy-3,5-diiodophenyl)lactic acid

0.618_433.8493

C9 H8 I2 O4

433.8493

S86330

3-Bromo-1-thiolane-1,1-dione

0.597_197.9359

C4 H7 Br O2 S

197.9359

S2279

Betaxolol

0.595_307.2151

C18 H29 N O3

307.2151

S4572761

(2e)-3-(4-Hydroxyphenyl)-n-[2-(1h-indol-3-yl)ethyl]acrylamide/Nb-p-coumaroyltryptamine

6.415_306.1368

C19 H18 N2 O2

306.1368

S38173

Medroxalol

0.727_372.1701

C20 H24 N2 O5

372.1701

S91814

(−)-Lobeline

0.741_337.2051

C22 H27 N O2

337.2051

S4763

Propafenone

0.738_341.1999

C21 H27 N O3

341.1999

NEG

S7850857

Fenpyroximate

7.486_421.1994

C24 H27 N3 O4

421.1994

S391405

N-Acetylleucylleucine

5.644_286.1886

C14 H26 N2 O4

286.1886

S24766525

1-[(9z)-Hexadecenoyl]-sn-glycero-3-phosphocholine

9.585_493.3155

C24 H48 N O7 P

493.3155

S24766524

Lysophosphatidylcholine 14:1(9z)/0:0

9.214_465.2846

C22 H44 N O7 P

465.2846

S388756

{[(3α,7α,8ξ,10ξ,12α,13ξ,17ξ,20ξ)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}methyl hydrogen sulfate

8.751_517.2697

C25 H43 N O8 S

517.2697

S66155

Ergocornine

8.793_561.2966

C31 H39 N5 O5

561.2966

S25104194

Mapracorat

6.158_462.1915

C25 H26 F4 N2 O2

462.1915

S29213982

(3β,4β,5α,15α,16β,25s)-4,5,8,15,16,26-Hexahydroxycholestan-3-yl 2-o-methyl-β-d-xylopyranoside

8.983_630.398

C33 H58 O11

630.398

MReference-6510

Cannabigerolic acid

8.249_360.2294

C22 H32 O4

360.2294

S6372

Chlorfenethol

0.828_266.0258

C14 H12 Cl2 O

266.0258

S61936

Arbekacin

7.692_552.3104

C22 H44 N6 O10

552.3104

S8034790

3,10-Dihydroxydecanoic acid

4.18_204.136

C10 H20 O4

204.136

S106391

2-Amino-2-deoxy-4-o-β-d-galactopyranosyl-d-glucose

0.709_341.1316

C12 H23 N O10

341.1316

MReference-1264

Pyruvic acid

0.634_88.0161

C3 H4 O3

88.0161

S8376347

(−)-Acutumine

4.973_397.1302

C19 H24 Cl N O6

397.1302

S119692

Cystathionine ketimine

2.777_203.025

C7 H9 N O4 S

203.025

S23215413

(9z,12z,15z)-n-[2-(3,4-Dihydroxyphenyl)ethyl]-9,12,15-octadecatrienamide

9.46_413.294

C26 H39 N O3

413.294

S65090

Icotidine

4.813_379.2023

C21 H25 N5 O2

379.2023

S8409

N-Butyl lactate

3.677_146.0942

C7 H14 O3

146.0942