IP Library › Granted Patent US 11,230,728

Granted Patent B2

US 11,230,728 · App. 16/703,401 · Granted Jan 25, 2022

Differentiation of lyme disease and southern tick-associated rash illness

Inventors: John T. Belisle (Fort Collins, CO); Claudia R. Molins (Bethesda, MD); Gary P. Wormser (New York, NY)

Assignees: Colorado State University Research Foundation; The United States of America, as represented by the Secretary, Department of Health and Human Services

C12Q1/04 G01N33/6848 G01N2333/20 G01N2800/20 G01N2800/26

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Quick Facts

Patent No.: US 11,230,728
App. No.: 16/703,401
Granted: Jan 25, 2022
Kind: B2

External Links

USPTO Patent Center↗ Full Patent PDF↗

Abstract

The present disclosure provides a biosignature that distinguishes Lyme disease, including early Lyme disease, from STARI. The present disclosure also provides methods for detecting Lyme disease and STARI, as well as methods for treating subjects diagnosed with Lyme disease or STARI.

Claims (4402)

1. A method for treating a subject with Lyme disease, the method comprising:

(a) obtaining a disease score from a mass spectrometry based test;

(b) diagnosing the subject with Lyme disease based on the disease score; and

(c) administering a treatment to the subject diagnosed with Lyme disease based on the disease score, wherein the treatment is a pharmacological treatment for Lyme disease selected from an antibiotic, an antibacterial agent, an immune modulator, an anti-inflammatory agent, or a combination thereof;

wherein the mass spectrometry based test comprises:

(i) deproteinizing a blood sample from a subject to produce a metabolite extract;

(ii) performing liquid chromatography coupled to mass spectrometry on a sample of the metabolite extract;

(iii) providing abundance values for each molecular feature in Table A, Table C, or Table D:

TABLE A

m/z

Retention

(positive

Time (see

Name

ion)

Mass

examples)

CSU/CDC-001

166.0852

165.078

1.86

CSU/CDC-012

270.3156

269.3076

18.02

CSU/CDC-013

284.3314

283.3236

18.13

CSU/CDC-014

300.6407

599.268

18.27

CSU/CDC-019

300.2892

299.2821

19.66

CSU/CDC-039

734.5079

1449.9753

17.81

CSU/CDC-062

370.1837

369.1757

19.7

CSU/CDC-066

811.1942

810.1869

12.07

CSU/CDC-067

947.7976

946.7936

14.55

CSU/CDC-072

410.2033

409.196

17.18

CSU/CDC-075

1487.0005

1485.9987

18.17

CSU/CDC-086

137.0463

136.0378

1.37

CSU/CDC-107

811.7965

810.7882

12.07

CSU/CDC-132

616.1776

615.1699

15.43

CSU/CDC-152

713.4492

712.4391

19.35

CSU/CDC-155

502.3376

484.3039

19.87

CSU/CDC-158

415.3045

414.2978

20.19

CSU/CDC-164

366.3729

365.3655

22.79

CSU/CDC-166

333.1446

332.1373

12.89

CSU/CDC-205

241.1069

240.0996

14.7

CSU/CDC-211

464.1916

463.1849

13.05

CSU/CDC-212

1249.2045

1248.1993

15.31

CSU/CDC-213

1248.9178

1247.9141

15.3

CSU/CDC-219

158.1539

157.1466

15.36

CSU/CDC-227

529.3381

528.3296

16.89

CSU/CDC-229

282.2776

264.2456

20.56

CSU/CDC-235

190.1260

189.1187

14.12

CSU/CDC-238

382.3675

381.3603

20.23

CSU/CDC-244

477.2968

476.2898

22.79

CSU/CDC-248

459.3968

458.3904

19.08

CSU/CDC-253

342.2635

341.2565

15.62

CSU/CDC-254

529.3827

1022.6938

17.86

CSU/CDC-258

459.2502

458.2429

19.02

CSU/CDC-002

239.0919

238.0844

11.66

CSU/CDC-028

389.2174

388.2094

15.47

CSU/CDC-182

285.2065

284.1991

16.02

CSU/CDC-204

279.1693

278.1629

11.05

CSU/CDC-247

714.6967

1427.3824

11.76

Predicted

Chemical

Structure

Compound

(based on

Metabolite

Predicted

accurate

Class or

Name

Formula

mass)

Pathway

CSU/CDC-001

C 9 H 11 NO 2

Phenyl-

Phenyl

alanine

metabolism

CSU/CDC-012

C 18 H 39 N

—

CSU/CDC-013

C 19 H 41 N

—

CSU/CDC-014

C 33 H 37 N 5 O 6

Asp Phe

Peptide

Arg Tyr

(SEQ ID

NO: 1)

CSU/CDC-019

C 18 H 37 NO 2

Palmitoyl

N-acyl eth-

ethanola-

anolamine

mide

metabolism

CSU/CDC-039

—

CSU/CDC-062

C 19 H 23 N 5 O 3

—

CSU/CDC-066

C 42 H 30 N 6 O 12

—

CSU/CDC-067

C 62 H 106 O 6

TAG

Triacyl-

(59:7)

glycerol

metabolism

CSU/CDC-072

—

CSU/CDC-075

—

CSU/CDC-086

C 4 H 8 O 5

Threonate

Sugar

metabolite

CSU/CDC-107

—

CSU/CDC-132

—

CSU/CDC-152

C 38 H 65 O 10 P

PG(32:5)

Glycero-

phospho-

lipid

metabolism

CSU/CDC-155

C 27 H 40 N 4 O 4

Gln Leu

Peptide

Pro Lys

(SEQ ID

NO: 2)

CSU/CDC-158

—

CSU/CDC-164

—

CSU/CDC-166

C 12 H 20 N 4 O 7

Glu Gln

Peptide

Gly

CSU/CDC-205

C 12 H 16 O 5

3-Car-

Fatty acid

boxy-4-

methyl-5-

metabolism

propyl-2-

furanpro-

panoic

acid

(CMPF)

CSU/CDC-211

C 16 H 29 N 7 O 7 S

Arg Asp

Peptide

Cys Ala

(SEQ ID

NO: 3)

CSU/CDC-212

—

CSU/CDC-213

—

CSU/CDC-219

—

CSU/CDC-227

C 24 H 44 N 6 O 7

Gln Val

Peptide

Leu Leu

Gly

(SEQ ID

NO: 4)

CSU/CDC-229

C 18 H 32 O

—

CSU/CDC-235

C 9 H 19 NOS

8-Methyl-

2-oxocar-

thiooctanal

boxylic

doxime

acid

metabolism

CSU/CDC-238

C 24 H 47 NO 2

Erucicoyl

N-acyl

ethanol-

amide

amine

metabolism

CSU/CDC-244

C 31 H 40 O 4

Lys Lys

Peptide

Thr Thr

(SEQ ID

NO: 5)

CSU/CDC-248

—

CSU/CDC-253

C 19 H 35 NO 4

—

CSU/CDC-254

—

CSU/CDC-258

C 23 H 39 O 7 P

Lyso

Glycero-

PA(20:4)

hospholipid

metabolism

CSU/CDC-002

C 12 H 14 O 5

Trans-

Phenyl-

2,3,4-tri-

propanoid

methoxy-

and

cinnamate

polyketide

metabolism

CSU/CDC-028

C 19 H 32 O 8

Methyl 10,

Fatty acid

12,13,15-

metabolism

bisepidi-

oxy-16-

hydro-

peroxy-

8E-octade-

cenoate

CSU/CDC-182

C 16 H 28 O 4

—

CSU/CDC-204

C 15 H 22 N 2 O 3

Phe Leu

Dipeptide

CSU/CDC-247

—

TABLE C

m/z

Retention

(positive

Time (see

Name

ion)

Mass

examples)

CSU/CDC-001

166.0852

165.078

1.86

CSU/CDC-012

270.3156

269.3076

18.02

CSU/CDC-013

284.3314

283.3236

18.13

CSU/CDC-014

300.6407

599.268

18.27

CSU/CDC-019

300.2892

299.2821

19.66

CSU/CDC-039

734.5079

1449.9753

17.81

CSU/CDC-062

370.1837

369.1757

19.7

CSU/CDC-066

811.1942

810.1869

12.07

CSU/CDC-067

947.7976

946.7936

14.55

CSU/CDC-072

410.2033

409.196

17.18

CSU/CDC-075

1487.0005

1485.9987

18.17

CSU/CDC-086

137.0463

136.0378

1.37

CSU/CDC-107

811.7965

810.7882

12.07

CSU/CDC-132

616.1776

615.1699

15.43

CSU/CDC-152

713.4492

712.4391

19.35

CSU/CDC-155

502.3376

484.3039

19.87

CSU/CDC-158

415.3045

414.2978

20.19

CSU/CDC-164

366.3729

365.3655

22.79

CSU/CDC-166

333.1446

332.1373

12.89

CSU/CDC-205

241.1069

240.0996

14.7

CSU/CDC-211

464.1916

463.1849

13.05

CSU/CDC-212

1249.2045

1248.1993

15.31

CSU/CDC-213

1248.9178

1247.9141

15.3

CSU/CDC-219

158.1539

157.1466

15.36

CSU/CDC-227

529.3381

528.3296

16.89

CSU/CDC-229

282.2776

264.2456

20.56

CSU/CDC-235

190.1260

189.1187

14.12

CSU/CDC-238

382.3675

381.3603

20.23

CSU/CDC-244

477.2968

476.2898

22.79

CSU/CDC-248

459.3968

458.3904

19.08

CSU/CDC-253

342.2635

341.2565

15.62

CSU/CDC-254

529.3827

1022.6938

17.86

CSU/CDC-258

459.2502

458.2429

19.02

CSU/CDC-003

886.4296

1770.8438

12.18

CSU/CDC-004

181.0859

180.0788

14.7

CSU/CDC-006

286.1444

285.1371

16.08

CSU/CDC-008

463.2339

462.2248

16.36

CSU/CDC-009

242.2844

241.2772

17.1

CSU/CDC-017

590.4237

589.4194

19.24

CSU/CDC-026

553.3904

552.3819

23.38

CSU/CDC-030

399.2364

398.2313

16.23

CSU/CDC-042

580.4144

1158.8173

18.26

CSU/CDC-052

704.4985

1372.925

18.7

CSU/CDC-061

623.4521

1210.8362

19.55

CSU/CDC-070

389.2178

388.2099

15.52

CSU/CDC-074

1111.6690

1110.6656

17.89

CSU/CDC-083

482.4040

481.3976

19.99

CSU/CDC-084

533.1929

532.1854

20.84

CSU/CDC-087

466.3152

465.3085

14.73

CSU/CDC-091

683.4728

1347.9062

17.56

CSU/CDC-095

227.0897

204.1002

9.68

CSU/CDC-098

183.1016

182.0943

10.89

CSU/CDC-099

476.3055

475.2993

11.09

CSU/CDC-112

215.1283

214.1209

12.32

CSU/CDC-115

519.1881

518.1813

12.33

CSU/CDC-128

1086.1800

2170.3435

15.38

CSU/CDC-133

285.2061

284.1993

15.99

CSU/CDC-134

357.1363

356.1284

15.98

CSU/CDC-136

299.1853

298.1781

16.24

CSU/CDC-137

334.2580

333.2514

16.36

CSU/CDC-138

317.2317

316.2254

16.63

CSU/CDC-141

331.2471

330.2403

17.26

CSU/CDC-144

583.3480

582.3379

18.04

CSU/CDC-157

648.4672

647.4609

19.98

CSU/CDC-165

445.2880

854.5087

12.48

CSU/CDC-181

1486.7386

2971.4668

14.97

CSU/CDC-183

668.4686

1317.8969

18.04

CSU/CDC-184

454.2924

436.2587

18.1

CSU/CDC-186

607.9324

606.9246

19.01

CSU/CDC-188

521.4202

503.3858

21.06

CSU/CDC-193

176.0746

175.0667

2.31

CSU/CDC-194

596.9082

1191.8033

19.1

CSU/CDC-203

532.5606

531.5555

18.38

CSU/CDC-206

337.1667

336.1599

20.67

CSU/CDC-210

415.1634

207.0784

12.2

CSU/CDC-218

364.3407

346.3068

20.72

CSU/CDC-222

989.5004

1976.9858

12.03

CSU/CDC-224

819.6064

1635.8239

12.06

CSU/CDC-237

286.2737

285.2666

19.08

CSU/CDC-245

614.4833

613.4772

19.78

CSU/CDC-250

298.2740

297.2668

16.44

CSU/CDC-252

1003.7020

1002.696

18.46

Predicted

Chemical

Structure

Compound

(based on

Metabolite

Predicted

accurate

Class or

MF #

Name

Formula

mass)

Pathway

CSU/CDC-001

C 9 H 11 NO 2

Phenylal-

Phenylalanine

anine

metabolism

CSU/CDC-012

C 18 H 39 N

—

CSU/CDC-013

C 19 H 41 N

—

CSU/CDC-014

C 33 H 37 N 5 O 6

Asp Phe

Peptide

Arg Tyr

(SEQ ID

NO: 1)

CSU/CDC-019

C 18 H 37 NO 2

Palmitoyl

N-acyl

ethanol-

ethanolamine

amide

metabolism

CSU/CDC-039

—

CSU/CDC-062

C 19 H 23 N 5 O 3

—

CSU/CDC-066

C 42 H 30 N 6 O 12

—

CSU/CDC-067

C 62 H 106 O 6

TAG(59:7)

Triacylglycerol

metabolism

CSU/CDC-072

—

CSU/CDC-075

—

CSU/CDC-086

C 4 H 8 O 5

Threonate

Sugar metabolite

CSU/CDC-107

—

CSU/CDC-132

—

CSU/CDC-152

C 38 H 65 O 10 P

PG(32:5)

Glycerophos-

pholipid

metabolism

CSU/CDC-155

C 27 H 40 N 4 O 4

Gln Leu

Peptide

Pro Lys

(SEQ ID

NO: 2)

CSU/CDC-158

—

CSU/CDC-164

—

CSU/CDC-166

C 12 H 20 N 4 O 7

Glu Gln Gly

Peptide

CSU/CDC-205

C 12 H 16 O 5

3-Carboxy-

Fatty acid

4-methyl-5-

metabolism

propyl-2-

furanpro-

panoic

acid (CMPF)

CSU/CDC-211

C 16 H 29 N 7 O 7 S

Arg Asp

Peptide

Cys Ala

(SEQ ID

NO: 3)

CSU/CDC-212

—

CSU/CDC-213

—

CSU/CDC-219

—

CSU/CDC-227

C 24 H 44 N 6 O 7

Gln Val

Peptide

Leu Leu

Gly (SEQ

ID NO: 4)

CSU/CDC-229

C 18 H 32 O

—

CSU/CDC-235

C 9 H 19 NOS

8-Methyl-

2-oxocarboxylic

thiooctanal

acid metabolism

doxime

CSU/CDC-238

C 24 H 47 NO 2

Erucicoyl

N-acyl

ethanolamine

ethanolamide

metabolism

CSU/CDC-244

C 31 H 40 O 4

Lys Lys

Peptide

Thr Thr

(SEQ ID

NO: 5)

CSU/CDC-248

—

CSU/CDC-253

C 19 H 35 NO 4

—

CSU/CDC-254

—

CSU/CDC-258

C 23 H 39 O 7 P

Lyso

Glycerohos-

PA(20:4)

pholipid

metabolism

CSU/CDC-003

—

CSU/CDC-004

C 10 H 12 O 3

5′-(3′-

Endogenous

Methoxy-4′-

metabolite

hydroxy-

associated

phenyl)-

with

gamma-

microbiome

valerolactone

CSU/CDC-006

C 17 H 19 NO 3

Piperine

Alkaloid

metabolism

CSU/CDC-008

C 25 H 34 O 8

Ala Lys

Peptide

Met Asn

(SEQ ID

NO: 6)

CSU/CDC-009

C 16 H 35 N

—

CSU/CDC-017

—

CSU/CDC-026

C 35 H 52 O 5

Furohyper-

Endogenous

forin

metabolite -

derived

from food

CSU/CDC-030

—

CSU/CDC-042

—

CSU/CDC-052

—

CSU/CDC-061

—

CSU/CDC-070

C 19 H 32 O 8

—

CSU/CDC-074

—

CSU/CDC-083

—

CSU/CDC-084

C 23 H 28 N 6 O 9

Asp His

Peptide

Phe Asp

(SEQ ID

NO: 7)

CSU/CDC-087

C 26 H 43 NO 6

Glycocholic

Bile acid

acid

metabolism

CSU/CDC-091

—

CSU/CDC-095

C 9 H 16 O 5

—

CSU/CDC-098

C 10 H 14 O 3

—

CSU/CDC-099

C 26 H 41 N 3 O 5

—

CSU/CDC-112

C 11 H 18 O 4

alpha-

Endogenous

Carboxy-

delta-

metabolite -

decalactone

derived

from food

CSU/CDC-115

C 20 H 30 N 4 O 12

Poly-g-D-

Poly D-glutamate

glutamate

metabolism

CSU/CDC-128

—

CSU/CDC-133

C 16 H 28 O 4

—

CSU/CDC-134

C 20 H 20 O 6

Xanthoxylol

Endogenous

metabolite -

derived

from food

CSU/CDC-136

C 16 H 26 O 5

Tetranor-

Prostaglandin

PGE1

metabolism

CSU/CDC-137

—

CSU/CDC-138

—

CSU/CDC-141

C 18 H 34 O 5

11,12,13-

Fatty acid

trihydroxy-9-

metabolism

octadecenoic

acid

CSU/CDC-144

C 27 H 46 N 6 O 8

Leu Lys Glu

Peptide

Pro Pro

(SEQ ID

NO: 8)

CSU/CDC-157

C 34 H 66 NO 8 P

PE(29:1)

Glycerophos-

pholipid

metabolism

CSU/CDC-165

C 45 H 74 O 15

(3b,21b)-12-

Endogenous

Oleanene-

metabolite -

3,21,28-

derived

triol 28-

from food

[arabinosyl-

(1->3)-

arabinosyl-

(1->3)-

arabinoside]

CSU/CDC-181

—

CSU/CDC-183

C 16 H 28 O 4

Omphalotin

Endogenous

metabolite -

derived

from food

CSU/CDC-184

C 21 H 41 O 7 P

Lyso-

Glycerophos-

PA(18:1)

pholipid

metabolism

CSU/CDC-186

—

CSU/CDC-188

—

CSU/CDC-193

—

CSU/CDC-194

—

CSU/CDC-203

—

CSU/CDC-206

C 12 H 24 N 4 O 7

—

CSU/CDC-210

C 8 H 9 N 5 O 2

6-Amino-

Endogenous

9H-purine-

metabolite -

9-propanoic

derived

acid

from food

CSU/CDC-218

—

CSU/CDC-222

—

CSU/CDC-224

—

CSU/CDC-237

C 17 H 35 NO 2

Pentade-

N-acyl

canoyl

ethanolamine

ethanolamide

metabolism

CSU/CDC-245

—

CSU/CDC-250

C 18 H 35 NO 2

3-Ketospin-

Sphingolipid

gosine

metabolism

CSU/CDC-252

—

TABLE D

m/z

Retention

(positive

Time (see

MF #

Name

ion)

Mass

examples)

CSU/CDC-001

166.0852

165.078

1.86

CSU/CDC-012

270.3156

269.3076

18.02

CSU/CDC-013

284.3314

283.3236

18.13

CSU/CDC-014

300.6407

599.268

18.27

CSU/CDC-019

300.2892

299.2821

19.66

CSU/CDC-039

734.5079

1449.9753

17.81

CSU/CDC-062

370.1837

369.1757

19.7

CSU/CDC-066

811.1942

810.1869

12.07

CSU/CDC-067

947.7976

946.7936

14.55

CSU/CDC-072

410.2033

409.196

17.18

CSU/CDC-075

1487.0005

1485.9987

18.17

CSU/CDC-086

137.0463

136.0378

1.37

CSU/CDC-107

811.7965

810.7882

12.07

CSU/CDC-132

616.1776

615.1699

15.43

CSU/CDC-152

713.4492

712.4391

19.35

CSU/CDC-155

502.3376

484.3039

19.87

CSU/CDC-158

415.3045

414.2978

20.19

CSU/CDC-164

366.3729

365.3655

22.79

CSU/CDC-166

333.1446

332.1373

12.89

CSU/CDC-205

241.1069

240.0996

14.7

CSU/CDC-211

464.1916

463.1849

13.05

CSU/CDC-212

1249.2045

1248.1993

15.31

CSU/CDC-213

1248.9178

1247.9141

15.3

CSU/CDC-219

158.1539

157.1466

15.36

CSU/CDC-227

529.3381

528.3296

16.89

CSU/CDC-229

282.2776

264.2456

20.56

CSU/CDC-235

190.1260

189.1187

14.12

CSU/CDC-238

382.3675

381.3603

20.23

CSU/CDC-244

477.2968

476.2898

22.79

CSU/CDC-248

459.3968

458.3904

19.08

CSU/CDC-253

342.2635

341.2565

15.62

CSU/CDC-254

529.3827

1022.6938

17.86

CSU/CDC-258

459.2502

458.2429

19.02

CSU/CDC-002

239.0919

238.0844

11.66

CSU/CDC-028

389.2174

388.2094

15.47

CSU/CDC-182

285.2065

284.1991

16.02

CSU/CDC-204

279.1693

278.1629

11.05

CSU/CDC-247

714.6967

1427.3824

11.76

CSU/CDC-003

886.4296

1770.8438

12.18

CSU/CDC-004

181.0859

180.0788

14.7

CSU/CDC-006

286.1444

285.1371

16.08

CSU/CDC-008

463.2339

462.2248

16.36

CSU/CDC-009

242.2844

241.2772

17.1

CSU/CDC-017

590.4237

589.4194

19.24

CSU/CDC-026

553.3904

552.3819

23.38

CSU/CDC-030

399.2364

398.2313

16.23

CSU/CDC-042

580.4144

1158.8173

18.26

CSU/CDC-052

704.4985

1372.925

18.7

CSU/CDC-061

623.4521

1210.8362

19.55

CSU/CDC-070

389.2178

388.2099

15.52

CSU/CDC-074

1111.6690

1110.6656

17.89

CSU/CDC-083

482.4040

481.3976

19.99

CSU/CDC-084

533.1929

532.1854

20.84

CSU/CDC-087

466.3152

465.3085

14.73

CSU/CDC-091

683.4728

1347.9062

17.56

CSU/CDC-095

227.0897

204.1002

9.68

CSU/CDC-098

183.1016

182.0943

10.89

CSU/CDC-099

476.3055

475.2993

11.09

CSU/CDC-112

215.1283

214.1209

12.32

CSU/CDC-115

519.1881

518.1813

12.33

CSU/CDC-128

1086.1800

2170.3435

15.38

CSU/CDC-133

285.2061

284.1993

15.99

CSU/CDC-134

357.1363

356.1284

15.98

CSU/CDC-136

299.1853

298.1781

16.24

CSU/CDC-137

334.2580

333.2514

16.36

CSU/CDC-138

317.2317

316.2254

16.63

CSU/CDC-141

331.2471

330.2403

17.26

CSU/CDC-144

583.3480

582.3379

18.04

CSU/CDC-157

648.4672

647.4609

19.98

CSU/CDC-165

445.2880

854.5087

12.48

CSU/CDC-181

1486.7386

2971.4668

14.97

CSU/CDC-183

668.4686

1317.8969

18.04

CSU/CDC-184

454.2924

436.2587

18.1

CSU/CDC-186

607.9324

606.9246

19.01

CSU/CDC-188

521.4202

503.3858

21.06

CSU/CDC-193

176.0746

175.0667

2.31

CSU/CDC-194

596.9082

1191.8033

19.1

CSU/CDC-203

532.5606

531.5555

18.38

CSU/CDC-206

337.1667

336.1599

20.67

CSU/CDC-210

415.1634

207.0784

12.2

CSU/CDC-218

364.3407

346.3068

20.72

CSU/CDC-222

989.5004

1976.9858

12.03

CSU/CDC-224

819.6064

1635.8239

12.06

CSU/CDC-237

286.2737

285.2666

19.08

CSU/CDC-245

614.4833

613.4772

19.78

CSU/CDC-250

298.2740

297.2668

16.44

CSU/CDC-252

1003.7020

1002.696

18.46

CSU/CDC-005

223.0968

222.0895

14.69

CSU/CDC-007

286.1437

285.1364

16.06

CSU/CDC-010

1112.6727

1111.6663

17.86

CSU/CDC-011

454.2923

453.2867

18.08

CSU/CDC-015

522.3580

521.3483

18.5

CSU/CDC-016

363.2192

362.2132

18.58

CSU/CDC-018

388.3939

387.3868

19.53

CSU/CDC-020

256.2632

255.2561

20.08

CSU/CDC-021

394.3515

376.3171

20.09

CSU/CDC-022

228.1955

227.1885

20.99

CSU/CDC-023

284.2943

283.2872

21.15

CSU/CDC-024

338.3430

337.3344

22.14

100

CSU/CDC-025

689.5604

688.5504

22.52

101

CSU/CDC-027

432.2803

431.2727

10.8

102

CSU/CDC-029

385.2211

384.2147

15.84

103

CSU/CDC-031

449.3261

879.6122

17.07

104

CSU/CDC-032

467.3821

444.2717

17.1

105

CSU/CDC-033

836.5936

835.5845

17.15

106

CSU/CDC-034

792.5646

791.5581

17.17

107

CSU/CDC-035

356.2802

355.2722

17.35

108

CSU/CDC-036

806.5798

805.5746

17.71

109

CSU/CDC-037

762.5582

761.5482

17.79

110

CSU/CDC-038

718.5308

700.4946

17.88

111

CSU/CDC-040

690.4825

1361.924

17.95

112

CSU/CDC-041

426.1798

425.1725

18.03

113

CSU/CDC-043

741.5154

1481.0142

18.24

114

CSU/CDC-044

864.6245

863.6166

18.17

115

CSU/CDC-045

558.4017

1080.7347

18.28

116

CSU/CDC-046

719.5012

1402.9377

18.26

117

CSU/CDC-047

536.3897

1053.7382

18.36

118

CSU/CDC-048

538.8674

1058.696

18.4

119

CSU/CDC-049

653.4619

1270.8593

18.43

120

CSU/CDC-050

732.5450

714.5092

18.47

121

CSU/CDC-051

748.5232

1478.0059

18.58

122

CSU/CDC-053

682.4841

1328.9008

18.77

123

CSU/CDC-054

360.3615

359.3555

18.89

124

CSU/CDC-055

441.2412

440.2325

19.09

125

CSU/CDC-056

638.4554

1240.847

18.92

126

CSU/CDC-057

755.5311

1474.9941

18.94

127

CSU/CDC-058

711.5023

1386.9417

19.09

128

CSU/CDC-059

784.5530

1567.0908

19.27

129

CSU/CDC-060

645.4660

1271.8896

19.36

130

CSU/CDC-063

300.2886

282.2569

19.84

131

CSU/CDC-064

309.0981

308.0913

2.06

132

CSU/CDC-065

561.2965

1120.5778

11.7

133

CSU/CDC-068

1106.2625

2209.5193

14.53

134

CSU/CDC-069

371.2070

370.1997

15.52

135

CSU/CDC-071

443.2649

442.256

15.52

136

CSU/CDC-073

850.6093

849.6009

17.63

137

CSU/CDC-076

697.4896

1358.909

18.32

138

CSU/CDC-077

439.8234

877.6325

18.71

139

CSU/CDC-078

567.8897

566.8818

18.73

140

CSU/CDC-079

435.2506

434.243

141

CSU/CDC-080

834.6136

833.6057

18.83

142

CSU/CDC-081

534.8834

533.8771

18.82

143

CSU/CDC-082

468.8441

467.8373

19.13

144

CSU/CDC-085

312.3259

311.319

22.05

145

CSU/CDC-088

228.1955

227.1884

15.22

146

CSU/CDC-089

385.2211

384.2143

15.83

147

CSU/CDC-090

403.2338

402.2253

15.84

148

CSU/CDC-092

675.4753

1348.9377

18.37

149

CSU/CDC-093

682.4841

1345.9257

18.76

150

CSU/CDC-094

762.5401

1506.0367

19.36

151

CSU/CDC-177

189.1122

188.1049

12.27

152

CSU/CDC-097

169.0860

168.0786

9.94

153

CSU/CDC-100

276.1263

275.1196

11.16

154

CSU/CDC-101

314.0672

313.06

11.56

155

CSU/CDC-102

201.1122

200.1047

11.56

156

CSU/CDC-103

115.0391

114.0318

11.57

157

CSU/CDC-104

491.1569

490.1504

11.56

158

CSU/CDC-105

241.1054

218.1157

11.57

159

CSU/CDC-106

105.0914

104.0841

11.57

160

CSU/CDC-108

311.1472

328.1391

12.22

161

CSU/CDC-109

271.1543

270.1464

12.24

162

CSU/CDC-110

169.0860

168.0787

12.24

163

CSU/CDC-111

187.0967

186.0889

12.24

164

CSU/CDC-113

475.1635

474.1547

12.25

165

CSU/CDC-114

129.0547

128.0474

12.33

166

CSU/CDC-116

125.0599

124.0527

13.12

167

CSU/CDC-117

247.1550

246.1469

13.13

168

CSU/CDC-118

517.2614

516.2544

13.13

169

CSU/CDC-119

301.0739

300.0658

13.14

170

CSU/CDC-120

327.1773

304.1885

14.17

171

CSU/CDC-121

387.2023

386.1935

14.51

172

CSU/CDC-122

875.8451

1749.684

14.55

173

CSU/CDC-123

737.5118

736.5056

14.52

174

CSU/CDC-124

1274.3497

1273.3481

14.96

175

CSU/CDC-125

1274.2092

1273.2

14.96

176

CSU/CDC-126

1486.5728

2971.1328

14.95

177

CSU/CDC-127

965.3818

964.3727

15.37

178

CSU/CDC-129

1086.0562

2170.0908

15.38

179

CSU/CDC-130

1086.4344

2169.8474

15.39

180

CSU/CDC-131

1240.7800

1239.7712

15.38

181

CSU/CDC-135

317.1956

316.1885

16.24

182

CSU/CDC-139

299.2219

298.2148

16.64

183

CSU/CDC-140

748.5408

747.5317

17.23

184

CSU/CDC-142

712.4935

1422.9749

17.82

185

CSU/CDC-143

674.5013

673.4957

17.99

186

CSU/CDC-145

677.9537

676.9478

18.36

187

CSU/CDC-146

531.3522

530.3457

18.4

188

CSU/CDC-147

585.2733

584.2649

18.39

189

CSU/CDC-148

513.3431

512.3352

18.4

190

CSU/CDC-149

611.9156

610.9073

18.59

191

CSU/CDC-150

549.0538

531.0181

18.38

192

CSU/CDC-151

755.5311

1509.0457

18.93

193

CSU/CDC-153

599.4146

598.4079

19.59

194

CSU/CDC-154

762.5029

761.4919

19.66

195

CSU/CDC-156

741.4805

740.4698

19.96

196

CSU/CDC-159

516.3532

498.3199

20.27

197

CSU/CDC-160

769.5099

768.5018

20.53

198

CSU/CDC-161

862.5881

861.5818

20.86

199

CSU/CDC-162

837.5358

836.5274

21.11

200

CSU/CDC-163

558.3995

540.367

21.44

201

CSU/CDC-167

1105.9305

2209.8462

14.53

202

CSU/CDC-168

329.1049

328.0976

14.61

203

CSU/CDC-169

1241.2053

1240.2

15.38

204

CSU/CDC-170

1088.6731

1087.6676

17.85

205

CSU/CDC-171

667.4391

666.4323

20.35

206

CSU/CDC-172

133.0497

132.0423

11.57

207

CSU/CDC-173

259.1540

258.1469

11.75

208

CSU/CDC-174

311.1472

288.1574

12.23

209

CSU/CDC-175

147.0652

146.0579

12.33

210

CSU/CDC-176

169.0860

168.0788

12.29

211

CSU/CDC-096

187.0965

186.0894

9.93

212

CSU/CDC-178

139.1116

138.1044

12.95

213

CSU/CDC-179

515.2811

514.2745

13.14

214

CSU/CDC-180

283.1522

282.1444

13.93

215

CSU/CDC-185

706.9750

705.9684

18.7

216

CSU/CDC-187

834.5575

833.5502

20.32

217

CSU/CDC-189

683.4727

1364.9294

17.54

218

CSU/CDC-190

728.9890

1455.9633

18.63

219

CSU/CDC-191

726.5104

1451.0035

18.64

220

CSU/CDC-192

633.9280

632.9206

18.47

221

CSU/CDC-195

209.0784

208.0713

9.92

222

CSU/CDC-196

792.5483

1566.055

18.46

223

CSU/CDC-197

618.9221

1218.8083

19.02

224

CSU/CDC-198

549.0543

531.0189

18.37

225

CSU/CDC-199

553.7262

552.7188

18.74

226

CSU/CDC-200

756.0320

755.0266

18.95

227

CSU/CDC-201

639.6307

638.6205

19.58

228

CSU/CDC-202

753.4414

730.4513

19.37

229

CSU/CDC-207

328.3204

327.3148

20.72

230

CSU/CDC-208

514.3718

1009.7122

18.42

231

CSU/CDC-209

630.4594

1241.8737

19.95

232

CSU/CDC-214

244.2270

243.22

17.17

233

CSU/CDC-215

463.3426

924.6699

18.08

234

CSU/CDC-216

468.3892

450.3553

19.17

235

CSU/CDC-217

438.3787

420.3453

19.93

236

CSU/CDC-220

792.0006

790.995

12.04

237

CSU/CDC-221

792.2025

791.1947

12.04

238

CSU/CDC-223

791.6016

790.594

12.04

239

CSU/CDC-225

1115.5593

2228.1028

14.95

240

CSU/CDC-226

1486.9176

2970.7976

14.96

241

CSU/CDC-228

430.3161

412.2845

20.23

242

CSU/CDC-230

297.2793

296.2734

20.66

243

CSU/CDC-231

714.3655

1426.718

11.73

244

CSU/CDC-232

714.5306

1427.0479

11.76

245

CSU/CDC-233

989.7499

1977.4865

12.03

246

CSU/CDC-234

221.0744

220.0672

13.7

247

CSU/CDC-236

313.2734

312.2663

18.91

248

CSU/CDC-239

337.2712

314.282

20.66

249

CSU/CDC-240

441.3687

440.3614

21.26

250

CSU/CDC-241

425.3735

424.3666

21.5

251

CSU/CDC-242

356.3517

355.3448

21.67

252

CSU/CDC-243

393.2970

370.3082

22.46

253

CSU/CDC-246

167.9935

166.9861

13.2

254

CSU/CDC-249

677.6170

676.6095

20.71

255

CSU/CDC-251

460.2695

459.2627

16.87

256

CSU/CDC-255

630.4765

612.4417

18.11

257

CSU/CDC-256

514.3734

1026.7281

18.41

258

CSU/CDC-257

667.4754

1315.916

19.28

259

CSU/CDC-259

516.8549

1031.6945

18.43

260

CSU/CDC-260

740.5242

1479.0334

19.4

261

CSU/CDC-261

1104.0614

2206.1096

15.2

Predicted

Chemical

Structure

Compound

(based on

Metabolite

Predicted

accurate

Class or

MF #

Name

Formula

mass)

Pathway

CSU/CDC-001

C 9 H 11 NO 2

Phenylalanine

metabolism

CSU/CDC-012

C 18 H 39 N

—

CSU/CDC-013

C 19 H 41 N

—

CSU/CDC-014

C 33 H 37 N 5 O 6

Asp Phe

Peptide

Arg Tyr

(SEQ ID

NO: 1)

CSU/CDC-019

C 18 H 37 NO 2

Palmitoyl

N-acyl

ethanolamide

ethanolamine

metabolism

CSU/CDC-039

—

CSU/CDC-062

C 19 H 23 N 5 O 3

—

CSU/CDC-066

C 42 H 30 N 6 O 12

—

CSU/CDC-067

C 62 H 106 O 6

TAG(59:7)

Triacylglycerol

metabolism

CSU/CDC-072

—

CSU/CDC-075

—

CSU/CDC-086

C 4 H 8 O 5

Threonate

Sugar

metabolite

CSU/CDC-107

—

CSU/CDC-132

—

CSU/CDC-152

C 38 H 65 O 10 P

PG(32:5)

Glycerophos-

pholipid

metabolism

CSU/CDC-155

C 27 H 40 N 4 O 4

Gln Leu

Peptide

Pro Lys

(SEQ ID

NO: 2)

CSU/CDC-158

—

CSU/CDC-164

—

CSU/CDC-166

C 12 H 20 N 4 O 7

Glu Gln Gly

Peptide

CSU/CDC-205

C 12 H 16 O 5

3-Carboxy-

Fatty acid

4-methyl-5-

metabolism

propyl-2-

furanpropanoic

acid (CMPF)

CSU/CDC-211

C 16 H 29 N 7 O 7 S

Arg Asp

Peptide

Cys Ala

(SEQ ID

NO: 3)

CSU/CDC-212

—

CSU/CDC-213

—

CSU/CDC-219

—

CSU/CDC-227

C 24 H 44 N 6 O 7

Gln Val Leu

Peptide

Leu Gly

(SEQ ID

NO: 4)

CSU/CDC-229

C 18 H 32 O

—

CSU/CDC-235

C 9 H 19 NOS

8-Methyl-

2-oxocarbo

thiooctanal

xylic acid

doxime

metabolism

CSU/CDC-238

C 24 H 47 NO 2

Erucicoyl

N-acyl

ethanolamide

ethanolamine

metabolism

CSU/CDC-244

C 31 H 40 O 4

Lys Lys

Peptide

Thr Thr

(SEQ ID

NO: 5)

CSU/CDC-248

—

CSU/CDC-253

C 19 H 35 NO 4

—

CSU/CDC-254

—

CSU/CDC-258

C 23 H 39 O 7 P

Lyso PA(20:4)

Glycerohos-

pholipid

metabolism

CSU/CDC-002

C 12 H 14 O 5

Trans-2,3,4-

Phenylpro-

trimethoxy-

panoid and

cinnamate

polyketide

metabolism

CSU/CDC-028

C 19 H 32 O 8

Methyl

Fatty acid

10,12,13,15-

metabolism

bisepidioxy-

16-hydroper-

oxy-8E-

octadecenoate

CSU/CDC-182

C 16 H 28 O 4

—

CSU/CDC-204

C 15 H 22 N 2 O 3

Phe Leu

Dipeptide

CSU/CDC-247

—

CSU/CDC-003

—

CSU/CDC-004

C 10 H 12 O 3

5′-(3′-Methoxy-

Endogenous

4′-hydroxy-

metabolite

phenyl)-

associated

gamma-

with

valerolactone

microbiome

CSU/CDC-006

C 17 H 19 NO 3

Piperine

Alkaloid

metabolism

CSU/CDC-008

C 25 H 34 O 8

Ala Lys

Peptide

Met Asn

(SEQ ID

NO: 6)

CSU/CDC-009

C 16 H 35 N

—

CSU/CDC-017

—

CSU/CDC-026

C 35 H 52 O 5

Furohyperforin

Endogenous

metabolite -

derived from

food

CSU/CDC-030

—

CSU/CDC-042

—

CSU/CDC-052

—

CSU/CDC-061

—

CSU/CDC-070

C 19 H 32 O 8

—

CSU/CDC-074

—

CSU/CDC-083

—

CSU/CDC-084

C 23 H 28 N 6 O 9

Asp His

Peptide

Phe Asp

(SEQ ID

NO: 7)

CSU/CDC-087

C 26 H 43 NO 6

Glycocholic

Bile acid

acid

metabolism

CSU/CDC-091

—

CSU/CDC-095

C 9 H 16 O 5

—

CSU/CDC-098

C 10 H 14 O 3

—

CSU/CDC-099

C 26 H 41 N 3 O 5

—

CSU/CDC-112

C 11 H 18 O 4

alpha-

Endogenous

Carboxy-

metabolite -

delta-

derived from

decalactone

food

CSU/CDC-115

C 20 H 30 N 4 O 12

Poly-g-D-

Poly D-

glutamate

metabolism

CSU/CDC-128

—

CSU/CDC-133

C 16 H 28 O 4

—

CSU/CDC-134

C 20 H 20 O 6

Xanthoxylol

Endogenous

metabolite -

derived from

food

CSU/CDC-136

C 16 H 26 O 5

Tetranor-PGE1

Prostaglandin

metabolism

CSU/CDC-137

—

CSU/CDC-138

—

CSU/CDC-141

C 18 H 34 O 5

11,12,13-

Fatty acid

trihydroxy-9-

metabolism

octadecenoic

acid

CSU/CDC-144

C 27 H 46 N 6 O 8

Leu Lys Glu

Peptide

Pro Pro

(SEQ ID

NO: 8)

CSU/CDC-157

C 34 H 66 NO 8 P

PE(29:1)

Glycerophos-

pholipid

metabolism

CSU/CDC-165

C 45 H 74 O 15

(3b,21b)-12-

Endogenous

Oleanene-

metabolite -

3,21,28-triol

derived from

28-[arabinosyl-

food

(1->3)-

arabinosyl-

(1->3)-

arabinoside]

CSU/CDC-181

—

CSU/CDC-183

C 16 H 28 O 4

Omphalotin A

Endogenous

metabolite -

derived from

food

CSU/CDC-184

C21H4107P

Lyso-PA(18:1)

Glycerophos-

pholipid

metabolism

CSU/CDC-186

—

CSU/CDC-188

—

CSU/CDC-193

—

CSU/CDC-194

—

CSU/CDC-203

—

CSU/CDC-206

C 12 H 24 N 4 O 7

—

CSU/CDC-210

C 8 H 9 N 5 O 2

6-Amino-9H-

Endogenous

purine-9-

metabolite -

propanoic

derived from

acid

food

CSU/CDC-218

—

CSU/CDC-222

—

CSU/CDC-224

—

CSU/CDC-237

C 17 H 35 NO 2

Pentadecanoyl

N-acyl

ethanolamide

ethanolamine

metabolism

CSU/CDC-245

—

CSU/CDC-250

C 18 H 35 NO 2

3-Keto-

Sphingolipid

spingosine

metabolism

CSU/CDC-252

—

CSU/CDC-005

C 12 H 14 O 4

—

CSU/CDC-007

C 17 H 19 NO 3

—

CSU/CDC-010

—

CSU/CDC-011

C 21 H 44 NO 7 P

Glycero-

N-acyl

phospho-

ethanolamine

N-Palmitoyl

metabolism

Ethanolamine

CSU/CDC-015

C 26 H 52 NO 7 P

PC(18:1)

Glycero-

phospholipid

metabolism

CSU/CDC-016

C 21 H 30 O 5

4,5α-

Sterol

dihydro-

metabolism

cortisone

CSU/CDC-018

—

CSU/CDC-020

C 16 H 33 NO

Palmitic amide

Primary Fatty

Acid Amide

Metabolism

CSU/CDC-021

—

CSU/CDC-022

—

CSU/CDC-023

C 18 H 37 NO

Stearamide

Primary Fatty

Acid Amide

Metabolism

CSU/CDC-024

C 22 H 43 NO

13Z-

Primary Fatty

Docosenamide

Acid Amide

(Erucamide)

Metabolism

100

CSU/CDC-025

C 38 H 77 N 2 O 6 P

SM(d18:1-

Sphingolipid

15:0)/SM

metabolism

(d18:1/14:1-

OH)

101

CSU/CDC-027

C 25 H 37 NO 5

Ala Ile Lys

Peptide

Thr (SEQ ID

NO: 9)

102

CSU/CDC-029

C 16 H 28 N 6 O 5

Lys His Thr

Peptides

103

CSU/CDC-031

C 46 H 89 NO 12 S

C22-OH

Sphingolipid

Sulfatide

metabolism

104

CSU/CDC-032

C 24 H 40 O 8

2-glyceryl-6-

Prostaglandin

keto-PGF1α

metabolism

105

CSU/CDC-033

C 44 H 85 NO 11 S

C20 Sulfatide

Sphingolipid

metabolism

106

CSU/CDC-034

C 42 H 82 NO 10 P

PS(36:0)

Glycero-

phospholipid

metabolism

107

CSU/CDC-035

—

108

CSU/CDC-036

C 43 H 84 NO 10 P

PS(37:0)

Glycero-

phospholipid

metabolism

109

CSU/CDC-037

C 41 H 80 NO 9 P

PS-O(35:1)

Glycero-

phospholipid

metabolism

110

CSU/CDC-038

C 39 H 73 O 8 P

PA(36:2)

Glycero-

phospholipid

metabolism

111

CSU/CDC-040

—

112

CSU/CDC-041

—

113

CSU/CDC-043

C 83 H 150 O 17 P 2

CL(74:6)

Glycero-

phospholipid

metabolism

114

CSU/CDC-044

C 46 H 89 NO 11 5

C22 Sulfatide

Sphingolipid

metabolism

115

CSU/CDC-045

—

116

CSU/CDC-046

—

117

CSU/CDC-047

—

118

CSU/CDC-048

—

119

CSU/CDC-049

—

120

CSU/CDC-050

C 40 H 75 O 8 P

PA(37:2)

Glycero-

phospholipid

metabolism

121

CSU/CDC-051

—

122

CSU/CDC-053

—

123

CSU/CDC-054

—

124

CSU/CDC-055

C 20 H 32 N 4 O 7

Pro Asp

Peptide

Pro Leu

(SEQ ID

NO: 10)

125

CSU/CDC-056

—

126

CSU/CDC-057

C831-

CL(74:9)

Glycero-

1144017P2

phospholipid

metabolism

127

CSU/CDC-058

—

128

CSU/CDC-059

—

129

CSU/CDC-060

—

130

CSU/CDC-063

C 18 H 34 O 2

13Z-octa-

Fatty acid

decenoic acid

metabolism

131

CSU/CDC-064

C 15 H 16 O 7

—

132

CSU/CDC-065

C 54 H 88 O 24

Camellioside D

Endogenous

metabolite -

derived from

food

133

CSU/CDC-068

—

134

CSU/CDC-069

C 15 H 26 N 6 O 7

His Ser Lys

Peptide

135

CSU/CDC-071

C 19 H 34 N 6 O 6

Pro Gln

Peptide

Ala Lys

(SEQ ID

NO: 11)

136

CSU/CDC-073

C 48 H 84 NO 9 P

PS-O(42:6)

Glycero-

phospholipid

metabolism

137

CSU/CDC-076

—

138

CSU/CDC-077

—

139

CSU/CDC-078

—

140

CSU/CDC-079

C 21 H 39 O 7 P

Lyso-PA(18:2)

Glycero-

phospholipid

metabolism

141

CSU/CDC-080

C 45 H 88 NO 10 P

PS(39:0)

Glycero-

phospholipid

metabolism

142

CSU/CDC-081

—

143

CSU/CDC-082

—

144

CSU/CDC-085

—

145

CSU/CDC-088

—

146

CSU/CDC-089

C 20 H 32 O 7

Lys His Thr

Peptide

147

CSU/CDC-090

C16H30N6O6

Lys Gln Gln

Peptide

148

CSU/CDC-092

—

149

CSU/CDC-093

—

150

CSU/CDC-094

—

151

CSU/CDC-177

C 9 H 14 O 4

Nonanedioic

Fatty acid

Acid

metabolism

152

CSU/CDC-097

C 9 H 12 O 3

2,6-

Endogenous

Dimethoxy-4-

metabolite -

methylphenol

derived from

food

153

CSU/CDC-100

C 15 H 17 NO 4

—

154

CSU/CDC-101

C 10 H 12 N 5 O 5 P

—

155

CSU/CDC-102

C 10 H 16 O 4

Decenedioic

Fatty acid

acid

metabolism

156

CSU/CDC-103

C 5 H 6 O 3

2-Hydroxy-2,4-

Phenylalanine

pentadienoate

metabolism

157

CSU/CDC-104

C 24 H 26 O 11

—

158

CSU/CDC-105

C 10 H 18 O 5

3-Hydroxy-

Fatty acid

sebacic acid

metabolism

159

CSU/CDC-106

—

160

CSU/CDC-108

C 18 H 20 N 2 O 4

Phe Tyr

Peptide

161

CSU/CDC-109

—

162

CSU/CDC-110

C 9 H 12 O 3

2,6-

Endogenous

Dimethoxy-4-

metabolite -

methylphenol

derived from

food

163

CSU/CDC-111

C 9 H 14 O 4

—

164

CSU/CDC-113

C 25 H 22 N 4 O 6

His Cys

Peptide

Asp Thr

(SEQ ID

NO: 12)

165

CSU/CDC-114

C 6 H 8 O 3

(4E)-2-Oxo-

Fatty acid

hexenoic acid

metabolism

166

CSU/CDC-116

C 7 H 8 O 2

4-Methyl-

Catechol

catechol

metabolism

167

CSU/CDC-117

C 12 H 22 O 5

3-Hydroxy-

Fatty acid

dodecanedioic

metabolism

acid

168

CSU/CDC-118

C 21 H 36 N 6 O 9

Gln Glu Gln

Peptide

Ile (SEQ ID

NO: 13)

169

CSU/CDC-119

C 16 H 12 O 6

Chrysoeriol

Endogenous

metabolite -

derived from

food

170

CSU/CDC-120

C 16 H 24 N 4 O 2

—

171

CSU/CDC-121

C 19 H 30 O 8

Citroside A

Endogenous

metabolite -

derived from

food

172

CSU/CDC-122

—

173

CSU/CDC-123

C 42 H 73 O 8 P

PA(39:5)

Glycero-

phospholipid

metabolism

174

CSU/CDC-124

—

175

CSU/CDC-125

—

176

CSU/CDC-126

—

177

CSU/CDC-127

—

178

CSU/CDC-129

C 97 H 167 N 5 O 48

NeuAcalpha2-

Sphingolipid

3Galbeta1-

metabolism

3GalNAcbeta1-

4(9-OAc-

NeuAcalpha2-

8NeuAcalpha2-

3)Galbeta1-

4Glcbeta-

Cer(d18:1/

18:0)

179

CSU/CDC-130

—

180

CSU/CDC-131

—

181

CSU/CDC-135

C 12 H 24 N 6 O 4

Arg Ala Ala

Peptide

182

CSU/CDC-139

C 17 H 30 O 4

8E-Heptade-

Fatty acid

cenedioic acid

metabolism

183

CSU/CDC-140

C 40 H 78 NO 9 P

PS-O(34:1)

Glycero-

phospholipid

metabolism

184

CSU/CDC-142

C 79 H 14 0O 17 P 2

CL(70:7)

Glycero-

phospholipid

metabolism

185

CSU/CDC-143

C 37 H 72 NO 7 P

PE-P(32:1)

Glycero-

phospholipid

metabolism

186

CSU/CDC-145

—

187

CSU/CDC-146

C 35 H 46 O 4

—

188

CSU/CDC-147

C 33 H 36 N 4 O 6

15,16-Dihyd-

Bilirubin

drobiliverdin

breakdown

products -

Porphyrin

metabolism

189

CSU/CDC-148

—

190

CSU/CDC-149

—

191

CSU/CDC-150

—

192

CSU/CDC-151

—

193

CSU/CDC-153

C 40 H 54 O 4

Isomytilo-

Isoflavinoid

xanthin

194

CSU/CDC-154

C 43 H 72 NO 8 P

PE(38:7)

Glycero-

phospholipid

metabolism

195

CSU/CDC-156

C 40 H 69 O 10 P

PG(34:5)

Glycero-

phospholipid

metabolism

196

CSU/CDC-159

C 23 H 42 N 6 O 6

Ala Leu Ala

Peptide

Pro Lys

(SEQ ID

NO: 14)

197

CSU/CDC-160

C 42 H 73 O 10 P

PG(36:5)

Glycero-

phospholipid

metabolism

198

CSU/CDC-161

—

199

CSU/CDC-162

C 53 H 72 O 8

Amitenone

Endogenous

metabolite -

derived from

food

200

CSU/CDC-163

C 26 H 48 N 6 O 6

Leu Ala Pro

Peptide

Lys Ile

(SEQ ID

NO: 15)

201

CSU/CDC-167

—

202

CSU/CDC-168

C 18 H 16 O 6

2-Oxo-3-

Phenylalanine

phenylpro-

metabolism

panoic acid

203

CSU/CDC-169

—

204

CSU/CDC-170

—

205

CSU/CDC-171

C 37 H 63 O 8 P

PA(24:5)

Glycero-

phospholipid

metabolism

206

CSU/CDC-172

C 5 H 8 O 4

2-Acetolactic

Pantothenate

acid

and CoA

Biosynthesis

Pathway

207

CSU/CDC-173

—

208

CSU/CDC-174

C 10 H 20 N 6 O 4

Asn Arg

Dipeptide

209

CSU/CDC-175

C 6 H 10 O 4

α-Ketopantoic

Pantothenate

acid

and CoA

Biosynthesis

Pathway

210

CSU/CDC-176

C 9 H 12 O 3

Epoxyoxo-

Endogenous

phorone

metabolite -

derived from

food

211

CSU/CDC-096

C 9 H 14 O 4

5-Butyltetrahy-

Endogenous

dro-2-oxo-3-

metabolite -

furancarboxylic

derived from

acid

food

212

CSU/CDC-178

C 914 O 4

3,6-Nonadienal

Endogenous

metabolite -

derived from

food

213

CSU/CDC-179

C 26 H 42 O 10

Cofaryloside

Endogenous

metabolite -

derived from

food

214

CSU/CDC-180

C 25 H 42 N 2 O 7 S

Epidihydro-

Endogenous

phaseic acid

metabolite -

derived from

food

215

CSU/CDC-185

—

216

CSU/CDC-187

—

217

CSU/CDC-189

—

218

CSU/CDC-190

—

219

CSU/CDC-191

C 81 H 14 4O 17 P 2

CL(72:7)

Glycero-

phospholipid

metabolism

220

CSU/CDC-192

—

221

CSU/CDC-195

C 17 H 24 O 3

Benzyl-

Phenylpro-

succinate

panoic acid

metabolism

222

CSU/CDC-196

—

223

CSU/CDC-197

—

224

CSU/CDC-198

—

225

CSU/CDC-199

—

226

CSU/CDC-200

—

227

CSU/CDC-201

—

228

CSU/CDC-202

C 42 H 67 O 8 P

PA(39:8)

Glycero-

phospholipid

metabolism

229

CSU/CDC-207

C 20 H 41 NO 2

Stearoyl

N-acyl

ethanolamide

ethanolamine

metabolism

230

CSU/CDC-208

C 56 H 99 NO 14

3-O-acetyl-

Sphingolipid

sphingosine-

metabolism

2,3,4,6-tetra-O-

acetyl-

GalCer

(d18:1/h22:0)

231

CSU/CDC-209

—

232

CSU/CDC-214

C 14 H 29 NO 2

Lauroyl

N-acyl

ethanolamide

ethanolamine

metabolism

233

CSU/CDC-215

—

234

CSU/CDC-216

C 31 H 46 O 2

—

235

CSU/CDC-217

—

236

CSU/CDC-220

—

237

CSU/CDC-221

—

238

CSU/CDC-223

—

239

CSU/CDC-225

—

240

CSU/CDC-226

—

241

CSU/CDC-228

C 23 H 40 O 6

—

242

CSU/CDC-230

C 19 H 36 O 2

Methyl oleate

Oleic acid ester

243

CSU/CDC-231

—

244

CSU/CDC-232

—

245

CSU/CDC-233

—

246

CSU/CDC-234

C 7 H 12 N 2 O 6

L-beta-

Peptide

aspartyl-

L-serine

247

CSU/CDC-236

C 19 H 36 O 3

2-oxo-nona-

Fatty acid

decanoic acid

metabolism

248

CSU/CDC-239

C 19 H 38 O 3

2-Hydroxy-

Fatty acid

nonadecanoic

metabolism

acid

249

CSU/CDC-240

C 30 H 48 O 2

4,4-Dimethyl-

Sterol

14a-

metabolism

formyl-5a-

cholesta-8,24-

dien-3b-ol

250

CSU/CDC-241

C 30 H48O

Butyro-

Sterol

spermone

metabolism

251

CSU/CDC-242

C 22 H 45 NO 2

Eicosanoyl

N-acyl

ethanolamide

ethanolamine

metabolism

252

CSU/CDC-243

C 22 H 42 O 4

—

253

CSU/CDC-246

C 7 H 5 NS 2

—

254

CSU/CDC-249

C 47 H 80 O 2

Cholesterol

Sterol

ester (20:2)

metabolism

255

CSU/CDC-251

C 26 H 37 NO 6

—

256

CSU/CDC-255

—

257

CSU/CDC-256

—

258

CSU/CDC-257

—

259

CSU/CDC-259

—

260

CSU/CDC-260

C 83 H 148 O 17 P 2

CL(74:7)

Glycero-

phospholipid

metabolism

261

CSU/CDC-261

—

wherein each molecular feature is identified by its mass to charge ratio; and

(iv) inputting the abundance values from step (iii) into a classification model trained with samples of metabolite extracts derived from suitable controls, wherein if the molecular features of Table A or Table C are provided, the classification model is Least Absolute Shrinkage and Selection Operator (LASSO) and if the molecular features of Table D are provided, the classification model is Random Forest (RF), and wherein the classification model produces a disease score and the disease score distinguishes subjects with Lyme disease.

2. The method of claim 1 , wherein the subject is diagnosed with Stage 1 Lyme disease.

Assignments (3)

CONFIRMATORY LICENSE Recorded Aug 4, 2020

From: COLORADO STATE UNIVERSITY

To: NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT

Reel/Frame 053389/0649 →

ASSIGNMENT OF ASSIGNOR'S INTEREST Recorded Dec 4, 2019

From: BELISLE, JOHN T.

To: COLORADO STATE UNIVERSITY RESEARCH FOUNDATION

Reel/Frame 051178/0794 →

ASSIGNMENT OF ASSIGNOR'S INTEREST Recorded Dec 4, 2019

From: MOLINS, CLAUDIA R.

To: THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES

Reel/Frame 051178/0865 →

Continuity (3)

Continuation PCTUS2018036688 · Jun 8, 2018

Provisional Application 62516824 · Jun 18, 2017

Related Publication 20200140915A1 · May 7, 2020