G166766A Agilent Fiehn GC/MS
Metabolomics RTL Library:
List of Compounds

Data Sheet
800 Metabolite library for more compound identification
The Agilent Fiehn GC/MS metabolomics RTL Library is the mostcomprehensive commercially available GC/MS library of metabolite spectra.
This expanding library currently contains over 1,400 entries for approximately
800 common metabolites, including spectra corresponding to partial
derivatization of metabolites under the recommended conditions.
In this list, each entry includes the name, CAS, and PubChem numbers of thenative molecule for easier compound recognition and subsequent literature,
software, and pathway searching.

CAS #

PubChemCompound20549-47-7

443163(-)-dihydrocarveol

20549-47-7

443163(-)-dihydrocarveol

35323-91-2

72276(-)-epicatechin 135323-91-2

72276(-)-epicatechin 251028-73-0

5816(-)-epinephrine

51028-73-0

5816(-)-epinephrine

18457-55-1

369312(-)-perillyl alcohol

601-57-0

91477(+) -4-cholesten-3-one 1

601-57-0

91477(+) -4-cholesten-3-one 2

551-16-6

11082(+)-6-aminopenicillanic acid 1

551-16-6

11082(+)-6-aminopenicillanic acid 2

551-16-6

11082(+)-6-aminopenicillanic acid 3551-16-6

11082(+)-6-aminopenicillanic acid 464280-14-4

107885(±)-11-nor-9-carboxy-delta-9-THC Standard

51268-88-3

440294(1R,2S)-cis-1,2-dihydro-1,2-naphthalenediol

1597617(4-Hydroxy-2-oxo-1,2-dihydro-quinolin-3-yl)-acetic acid butyl ester

1200-22-2

6112(R)-(+)-1,2-dithiolane-3-pentanoic acid

1200-22-2

6112(R)-(+)-1,2-dithiolane-3-pentanoic acid

161886-59-5

11058264(S)-Carnitine Mesylate Isobutylester

111-03-5

5283468

1 monoolein

123-94-4

24699

1 monostearin

95-93-27269

1,2,4,5-tetramethylbenzene

765-87-7

13006

1,2-cyclohexanedione 1

765-87-7

13006

1,2-cyclohexanedione 2765-87-7

13006

1,2-cyclohexanedione 382950-64-9

1321

1,2-didecanoylglyceride504-02-9

10434

1,3 cyclohexanedione504-02-9

10434

1,3 cyclohexanedione504-02-9

10434

1,3 cyclohexanedione

0-00-0440168

1,3,5(10)-estratrien-3,6- beta-17-beta-triol

53-16-7

5870

1,3,5(10)-estratrien-3-ol-17-one 1

53-16-7

5870

1,3,5(10)-estratrien-3-ol-17-one 2

109-76-2

428

1,3-diaminopropane 1

109-76-2

428

1,3-diaminopropane 2

96-26-44180364

1,3-dihydroxyacetone504-63-2

10442

1,3-propanediol

637-88-7

12511

1,4-cyclohexanedione 1

637-88-7

12511

1,4-cyclohexanedione 2

100937-52-8

451991

1,4-dideoxy-1,4-imino-D-arabinitol 1

100937-52-8

451991

1,4-dideoxy-1,4-imino-D-arabinitol 22CAS #
31519-22-9

PubChem
671

Compound
1,4-dihydroxy-2-naphthoic acid6892-68-8

439352

1,4-dithioerythritol

154-58-5

219984

1,5-anhydro-D-sorbitol

154-58-5

64960

1,5-anhydroglucitol

498-07-72724705

1,6-anhydro-glucose

1679-53-4

74300

10-hydroxydecanoic acid

2268-98-6

519975

11a-Acetoxyprogesterone 1

2268-98-6

519975

11a-Acetoxyprogesterone 2

4620898

12a-Hydroxy-6-Deoxydehydromunduserone

4646739

12a-Hydroxy-9-Demethylmunduserone-8-Carboxylic acid6708561

13-Methyl-4, 4-Bisnor-8,11,13-Podocarpatrien-3-One 1

6708561

13-Methyl-4, 4-Bisnor-8,11,13-Podocarpatrien-3-One 2

35850-13-6

5280887

15-keto-prostaglandin F-2-alpha35850-13-6

5280887

15-keto-prostaglandin F-2-alpha012228116-glucuronide-estriol

561-63-7645330319-hydroxycholesterol

22059-21-8535

1-aminocyclopropane-1-carboxylic acid112-30-18174

1-decanol (decyl alcohol)

36653-82-4

2682

1-hexadecanol

36653-82-4

2682

1-hexadecanol, (cetyl alcohol)

86-48-66844

1-hydroxy-2-naphthoic acid129-43-18512

1-hydroxyanthraquinone

6351-10-622819

1-indanol

3106-60-3457

1-methyl nicotinamide 1

3106-60-3457

1-methyl nicotinamide 2

15763-06-1

16219662

1-methyladenosine 1

15763-06-1

16219662

1-methyladenosine 2616-04-6

69217

1-methylhydantoin 1

616-04-6

69217

1-methylhydantoin 221339-55-9

6761591-methyl-L-tryptophan 1

21339-55-9

6761591-methyl-L-tryptophan 221339-55-9

6761591-methyl-L-tryptophan 3

143-08-88914

1-nonanol

112-88-98217

1-octadecene

111-87-5957

1-octanol

3391-86-4

2724898

1-octen-3-ol

14838-15-4

26934

1R, 2S-Phenylpropylamine

123-94-4

24699

1-stearoyl-rac-glycerol

72003-83-9

188966

2’ Deoxyadenosine 5’-diphosophate102-32-9547

2-(3,4-dihydroxyphenyl)acetic acid3

CAS #
501-94-0

PubChem
10393

Compound2-(4-hydroxyphenyl)ethanol

6698-26-6

65166

2’, 5’-Dideoxyadenosine

6708739

2,3,4-Trihydroxy-4’-Ethoxybenzophenone

3908719

2,3,4’-Trihydroxy-4-Methoxybenzophenone 1

3908719

2,3,4’-Trihydroxy-4-Methoxybenzophenone 2

3908719

2,3,4’-Trihydroxy-4-Methoxybenzophenone 3

513-85-9262

2,3-butanediol 1

513-85-9262

2,3-butanediol 265161

2’,3’-dideoxyuridine

5379071

2’,3-Dihydroxy-4,4’,6’-Trimethoxychalcone

38186-71-96728940

2,3-Dihydroxy-4-Methoxy-4’-Ethoxybenzophenone

99-50-319

2,3-dihydroxybenzoic acid1133-63-7

254

2,3-dihydroxybiphenyl

16867-04-2

28115

2,3-dihydroxypyridine

13545-04-5

11848

2,3-dimethylsuccinic acid138-81-8

61

2,3-diphosphoglycerate

615-58-7

12005

2,4-dibromophenol

69616-74-6

5955473

2’,4-Dihydroxy-3,4’,6’-Trimethoxychalcone

23945-44-0

90301

2,4-dihydroxypyrimidine-5-carboxylic acid6342-92-3

5355888

2’,5’-Dihydroxy-4-Methoxychalcone

1194-98-570949

2,5-dihydroxybenzaldehyde

583-93-7865

2,6-diaminopimelic acid 1

583-93-7865

2,6-diaminopimelic acid 2615-58-7

11847

2,6-dibromophenol

6307-89-7

2387692,6-Dihydroxy-4-Methoxytoluene128-37-0

31404

2,6-ditert-butyl-4-methylphenol 1

128-37-0

31404

2,6-ditert-butyl-4-methylphenol 215450-76-7

97250

2,8-quinolinediol

516-72-3

12193520-hydroxycholesterol 1

516-72-3

12193520-hydroxycholesterol 2566-78-9

11276

21-Acetoxypregnenolone

17954-98-2

16768522-hydroxycholesterol2140-46-7

65094

25-hydroxycholesterol7568-93-6

1000

2-amino-1-phenylethanol

115-69-51531

2-amino-2-methyl-1,3-propanediol 1

115-69-51531

2-amino-2-methyl-1,3-propanediol 220448-79-7

1152882-amino-2-norbornanecarboxylic acid 1

20448-79-7

1152882-amino-2-norbornanecarboxylic acid 220448-79-7

1152882-amino-2-norbornanecarboxylic acid 320448-79-7

1152882-amino-2-norbornanecarboxylic acid 44CAS #
3177-80-8

PubChem
255720Compound2-amino-3-methoxybenzoic acid 1

3177-80-8

2557202-amino-3-methoxybenzoic acid 260-23-16058

2-aminoethanethiol 1

60-23-16058

2-aminoethanethiol 2644-90-669522

2-aminooctanoic acid 1

644-90-669522

2-aminooctanoic acid 295-55-6

5801

2-aminophenol 1

95-55-6

5801

2-aminophenol 2

95-55-6

5801

2-aminophenol 3

110-65-6

8066

2-butyne-1,4-diol

119-67-5

8406

2-carboxybenzaldehyde 1

119-67-5

8406

2-carboxybenzaldehyde 2958-09-8

13730

2’-deoxyadenosine

93839-95-3

1889552’-Deoxyadenosine 3’ :5’-cyclic monophosphate653-63-4

621

2’-deoxyadenosine 5’-monophosphate 1653-63-4

621

2’-deoxyadenosine 5’-monophosphate 2653-63-4

621

2’-deoxyadenosine 5’-monophosphate 3652157-52-3

637

2’-deoxycytidine

1032-65-1

13945

2’-deoxycytidine 5’-monophosphoric acid533-67-5

5460005

2-deoxy-D-ribose 1

533-67-5

5460005

2-deoxy-D-ribose 2

961-07-9

1877902’-deoxyguanosine

102916-66-5

25245723

2-deoxyribose 5-phosphate

951-78-0

13712

2-deoxyuridine 1

951-78-0

13712

2-deoxyuridine 242155-08-8

186011002’-Deoxyuridine 5’-monophosphate 142155-08-8

186011002’-Deoxyuridine 5’-monophosphate 2104-76-77720

2-ethyl-1-hexanol

149-57-58697

2-ethylcaproic acid149-57-58697

2-ethylhexanoic acid 1

149-57-58697

2-ethylhexanoic acid 2

611-14-3

11903

2-ethyltoluene

88-14-26919

2-furoic acid928-94-953180422-hexen 1-ol

13419-69-7

5282707

2-hexenoic acid5024745

2-Hydroxy-5 (6)Epoxy-Tetrahydrocaryophyllene582-24-168490

2-hydroxyacetophenone 1

582-24-168490

2-hydroxyacetophenone 2

90-01-75146

2-hydroxybenzyl alcohol

90-43-77017

2-hydroxybiphenyl
5CAS #
565-70-8

PubChem
11266

Compound2-hydroxybutyric acid1214-47-7

53671462-hydroxychalcone 1

1214-47-7

53671462-hydroxychalcone 2

614-60-86375402-hydroxycinnamic acid362-06-1

4406232-hydroxyestrone 1

362-06-1

4406232-hydroxyestrone 2

609-71-2

69114

2-hydroxynicotinic acid614-75-5

11970

2-hydroxyphenylacetic acid142-08-58871

2-hydroxypyridine

59-31-46038

2-hydroxyquinoline 1

59-31-46038

2-hydroxyquinoline 2

615-13-4

11983

2-indanone

3237-44-3

36

2-isopropylmalic acid689-31-671

2-ketoadipic acid 1

689-31-671

2-ketoadipic acid 2

600-18-0

58

2-ketobutyric acid 1

600-18-0

58

2-ketobutyric acid 213022-85-0

1596642-ketocaproic acid4502-00-570

2-ketoisocaproic acid 1

4502-00-570

2-ketoisocaproic acid 2342385-52-8

159793

2-keto-L-gulonic acid 1

342385-52-8

159793

2-keto-L-gulonic acid 25781145

2’-Methoxyformonetin

29267-67-2

121805

2-Methoxyresorcinol

1214-20-6

71034

2-Methoxyxanthone

3554670

2-Methylene-5-(2,5-Dioxotetrahydrofuran-3-YL)-6-OXO--10,
10-Dimethylbicyclo[7:2:0]Undeca 13554670

2-Methylene-5-(2,5-Dioxotetrahydrofuran-3-YL)-6-OXO--10,
10-Dimethylbicyclo[7:2:0]Undeca 23554670

2-Methylene-5-(2,5-Dioxotetrahydrofuran-3-YL)-6-OXO--10,
10-Dimethylbicyclo[7:2:0]Undeca 33443-84-3

5319879

2-oleoylglycerol

2140-79-6

3173982-O-Methyladenosine

103-81-17680

2-phenylacetamide 1

103-81-17680

2-phenylacetamide 2103-81-17680

2-phenylacetamide 3675-20-712665

2-piperidone 1

675-20-712665

2-piperidone 2

112-12-98163

2-undecanone 1

112-12-98163

2-undecanone 2
6

CAS #
2734-48-7

PubChem
151491

Compound3-(1-pyrazolyl)-L-alanine

495-78-3873

3-(2-hydroxyphenyl)propanoic acid621-54-591

3-(3-hydroxyphenyl)propionic acid306-23-09378

3-(4-hydroxyphenyl)lactic acid

501-97-3

10394

3-(4-hydroxyphenyl)propionic acid4104-45-4

77743

3-(methylthio)-propylamine

59-92-2836

3,4 dihydroxyphenylalanine (DOPA) 1

59-92-2836

3,4 dihydroxyphenylalanine (DOPA) 2

4472-73-5

521171

3,4’,5,6,7-Pentamethoxyflavone

4000243

3,4-Didesmethyl-5-Deshydroxy-3’-Ethoxyscleroin

99-50-372

3,4-dihydroxybenzoic acid14883-87-5

85782

3,4-dihydroxymandelic acid102-32-9547

3,4-dihydroxyphenylacetic acid120-14-9

8419

3,4-dimethoxybenzaldehyde

2316-26-9717531

3,4-Dimethoxycinnamic acid 1

2316-26-9717531

3,4-Dimethoxycinnamic acid 282801-81-8

1050393,4-MDEA

42542-10-9

1615

3,4-MDMA

146255-66-5

4435863,5-dihydroxyphenylglycine 1146255-66-5

4435863,5-dihydroxyphenylglycine 2

530-59-6

6377753,5-dimethoxy-4-hydroxycinnamic acid 1

530-59-6

6377753,5-dimethoxy-4-hydroxycinnamic acid 2

128-37-0

31404

3,5-Di-tert-butyl-4-hydroxytoluene492-00-2

5393152

3,7-Dihydroxyflavone

6886643,7-Dimethoxyflavone

5176389

3,7-Epoxycaryophyllan-6-Ol

03-amino-3-(4-hydroxy-phenyl)-propionic acid 103-amino-3-(4-hydroxy-phenyl)-propionic acid 223279-22-3

1604503-amino-L-tyrosine 123279-22-3

1604503-amino-L-tyrosine 223279-22-3

1604503-amino-L-tyrosine 3

151-18-8

1647

3-aminopropionitrile 1

151-18-8

1647

3-aminopropionitrile 26728949

3-beta-Hydroxy-23, 24-Bisnorchol-5-Enic acid

35608-63-0

1109923-chloro-L-tyrosine 1

35608-63-0

1109923-chloro-L-tyrosine 22922-42-1

80

3-dehydroshikimic acid 1

2922-42-1

80

3-dehydroshikimic acid 27057-27-4

4085802

3’-deoxyuridine 1

7057-27-4

4085802

3’-deoxyuridine 2
7CAS #

PubChem
6708683

Compound
3-Deshydroxysappanol Trimethyl Ether

6889-80-1

97143

3-Hydroxy-3’,4’-Dimethoxyflavone

503-49-1

1662

3-hydroxy-3-methylglutaric acid (dicrotalic acid)548-93-6

86

3-hydroxyanthranilic acid 1

548-93-6

86

3-hydroxyanthranilic acid 2100-83-4

101

3-hydroxybenzaldehyde

620-24-6

102

3-hydroxybenzyl alcohol

588-30-76375413-hydroxycinnamic acid577-85-511349

3-hydroxyflavone

621-37-4

12122

3-hydroxyphenylacetic acid503-66-268152

3-hydroxypropanoic acid 1

503-66-268152

3-hydroxypropanoic acid 2503-66-268152

3-hydroxypropanoic acid 3

109-00-27971

3-hydroxypyridine

87-51-4802

3-indoleacetic acid771-51-7351795

3-indoleacetonitrile

1821-52-992904

3-indolelactic acid 1

1821-52-992904

3-indolelactic acid 24385-35-7

78092

3-isochromanone

808242

3-methoxy-N-3-quinolinylbenzamide 1

808242

3-methoxy-N-3-quinolinylbenzamide 23715-29-5

49

3-methyl-2-oxobutanoic acid 1

3715-29-5

49

3-methyl-2-oxobutanoic acid 2

488-17-5

340

3-methylcatechol

368-16-1

64969

3-methyl-L-histidine

4707-46-4

736228

3-Methylorsellinic acid 1

4707-46-4

736228

3-Methylorsellinic acid 2

1504-06-9

150923

3-methyloxyindole 1

1504-06-9

150923

3-methyloxyindole 2

1504-06-9

150923

3-methyloxyindole 31504-06-9

150923

3-methyloxyindole 4

621-44-365124

3-nitro-L-tyrosine 1

621-44-365124

3-nitro-L-tyrosine 2589-98-011527

3-octanol

828-01-33848

3-phenyllactic acid820-11-1

4391833-phosphoglycerate

80731-10-8

4391833-phosphoglyceric acid462-88-4

111

3-ureidopropionate 1462-88-4

111

3-ureidopropionate 2462-88-4

111

3-ureidopropionate 3
8CAS #
501-94-0

PubChem
10393

Compound4-(2-hydroxyethyl)phenol (tyrosol)

3641064,4’-Dimethoxydalbergione 1

3641064,4’-Dimethoxydalbergione 2446-72-05280961

4’,5,7-trihydroxyisoflavone

59-00-75699

4,8-dihydroxyquinoline-2-carboxylic acid (xanthurenic acid)

3025-96-5

18189

4-acetamidobutyric acid 13025-96-5

18189

4-acetamidobutyric acid 2

3233-32-7

96009

4-Acetoxyphenol 1

3233-32-7

96009

4-Acetoxyphenol 213022-85-0

18407

4-acetylbutyric acid 1

13022-85-0

18407

4-acetylbutyric acid 2

150-13-0

9784-aminobenzoic acid123-30-8403

4-aminophenol 1

123-30-8403

4-aminophenol 2

123-30-8403

4-aminophenol 3

382-44-5

94141

4-androsten-11-beta-ol-3,17-dione 1

382-44-5

94141

4-androsten-11-beta-ol-3,17-dione 2

382-44-5

94141

4-androsten-11-beta-ol-3,17-dione 3

382-44-5

94141

4-androsten-11-beta-ol-3,17-dione 4

63-05-8

6128

4-androsten-3,17-dione 1

63-05-8

6128

4-androsten-3,17-dione 2

62-84-065542

4-androsten-7-alpha-ol-3,17-dione 1

62-84-065542

4-androsten-7-alpha-ol-3,17-dione 2

463-00-3500

4-guanidinobutyric acid 1

463-00-3500

4-guanidinobutyric acid 2

121-34-6

8468

4-hydroxy-3-methoxybenzoic acid498-00-062348

4-hydroxy-3-methoxybenzyl alcohol

458-36-652805364-hydroxy-3-methoxycinnamaldehyde 1

458-36-652805364-hydroxy-3-methoxycinnamaldehyde 2

675-10-512663

4-hydroxy-6-methyl-2-pyrone

675-10-5

12663

4-Hydroxy-6-Methylpyran-2-One

4637-56-3

5460367

4-Hydroxyaminoquinoline-N-oxide

123-08-0

1264-hydroxybenzaldehyde 1

123-08-0

1264-hydroxybenzaldehyde 2

114-63-6

135

4-hydroxybenzoic acid14191-95-826548

4-hydroxybenzyl cyanide

608-07-1

6375424-hydroxycinnamic acid

6851-36-1

1667684-hydroxymandelonitrile 1

6851-36-1

1667684-hydroxymandelonitrile 2

156-38-7

127

4-hydroxyphenylacetic acid9CAS #
22818-40-2

PubChem36143

Compound4-hydroxyphenylglycine 122818-40-2

36143

4-hydroxyphenylglycine 2

156-39-8979

4-hydroxyphenylpyruvic acid 1

156-39-8979

4-hydroxyphenylpyruvic acid 2626-64-2

12290

4-hydroxypyridine

611-36-969141

4-hydroxyquinoline 1

611-36-969141

4-hydroxyquinoline 2

492-27-33845

4-hydroxyquinoline-2-carboxylic acid(kynurenic acid)122-03-2

326

4-isopropylbenzaldehyde

536-66-3

10820

4-isopropylbenzoic acid536-60-7

325

4-isopropylbenzyl alcohol959-23-96418184’-Methoxychalcone 1

959-23-96418184’-Methoxychalcone 2

959-23-96418184’-Methoxychalcone 3

137-00-8

1136

4-methyl-5-thiazoleethanol452-86-8

9958

4-methylcatechol

2107-77-95355836

4-Methyldaphnetin

90-33-55280567

4-methylumbelliferone 1

90-33-55280567

4-methylumbelliferone 214528-64-4

3505109

4-nitrocatechol

100-02-7980

4-nitrophenol

4264-83-9378

4-nitrophenyl phosphate

56-57-577341

4-nitroquinoline

56-57-55955

4-nitroquinoline N-oxide

7507-89-3

24135

4-O-Methylphloracetophenone 1

7507-89-3

24135

4-O-Methylphloracetophenone 2

7507-89-3

24135

4-O-Methylphloracetophenone 3

82-82-66723

4-pyridoxic acid 1

82-82-66723

4-pyridoxic acid 2

486-74-8

10243

4-quinolinecarboxylic acid363-24-662453

4-vinylphenol 1

363-24-662453

4-vinylphenol 2

67-47-02373325-(hydroxymethylfurfural) 1

67-47-02373325-(hydroxymethylfurfural) 2

16834-13-2

86073

5,10,15,20-tetra(4-pyridyl)-21H,23H-porphine582-60-5675

5,6-dimethylbenzimidazole 1

582-60-5675

5,6-dimethylbenzimidazole 25626-99-3

3605363

5,6-dihydro-2’-deoxyuridine 15626-99-3

3605363

5,6-dihydro-2’-deoxyuridine 25626-99-3

3605363

5,6-dihydro-2’-deoxyuridine 3
10CAS #
696-04-8

PubChem
93556

Compound
5,6-dihydro-5-methyluracil 1

696-04-8

93556

5,6-dihydro-5-methyluracil 2696-04-8

93556

5,6-dihydro-5-methyluracil 3504-07-4

649

5,6-dihydrouracil 1

504-07-4

649

5,6-dihydrouracil 2846-46-8

4392895-alpha-Androstan-3,17-Dione 1

846-46-8

4392895-alpha-Androstan-3,17-Dione 2

42366-37-0

2423325-alpha-androstane-3-beta,17-beta-diol

02423325-alpha-androstane-3-beta,17-beta-diol

80-97-73240

5-alpha-Cholestan-3-beta-ol

1175-06-0

16219541

5-alpha-Cholestan-3-beta-Ol-6-One 1

1175-06-0

16219541

5-alpha-Cholestan-3-beta-Ol-6-One 2

566-88-1

92128

5-alpha-Cholestan-3-one 1

566-88-1

92128

5-alpha-Cholestan-3-one 2

80-97-76665

5-alpha-Cholestanol

566-65-4

92810

5-alpha-pregnan-3,20-dione 1

566-65-4

92810

5-alpha-pregnan-3,20-dione 2

360-97-4

9679

5-aminoimidazole-4-carboxamide 1

360-97-4

9679

5-aminoimidazole-4-carboxamide 2

360-97-4

9679

5-aminoimidazole-4-carboxamide 3660-88-8138

5-aminovaleric acid 1

660-88-8138

5-aminovaleric acid 2660-88-8138

5-aminovaleric acid 3

1229-12-5

4401145-beta-androstane-3,17-dione547-96-6

1605205-beta-cholestan-3-alpha-7-alpha-12-alpha-triol 1

547-96-6

1605205-beta-cholestan-3-alpha-7-alpha-12-alpha-triol 2

566-26-7

1077225-cholesten-3-beta-7-alpha-diol2457-80-94391765’-deoxy-5’-(methylthio)adenosine 1

2457-80-94391765’-deoxy-5’-(methylthio)adenosine 2

123316-61-0

5-Hydroxy-2’,4’,7,8-Tetramethoxyflavone

21598-06-1

88958

5-hydroxyindole-2-carboxylic acid 1

21598-06-1

88958

5-hydroxyindole-2-carboxylic acid 2

54-16-01826

5-hydroxyindole-3-acetic acid9/8/4350

4392805-hydroxy-L-tryptophan 1

9/8/4350

4392805-hydroxy-L-tryptophan 23471-31-6

18986

5-methoxy-3-indoleacetic acid 1

3471-31-6

18986

5-methoxy-3-indoleacetic acid 2

484-20-8

2355

5-methoxypsoralen7084-29-913845047

5-methyl-3’-deoxyuridine 1

7084-29-913845047

5-methyl-3’-deoxyuridine 2
11CAS #
79786-40-6

PubChem
676293Compound6,3’-Dimethoxyflavone

63046-09-3

182362

6,4’-Dihydroxyflavone

60-32-2564

6-aminocaproic acid7568-08-4

439746

6-deoxy-D-glucose 1

7568-08-4

439746

6-deoxy-D-glucose 21191-25-9

14490

6-hydroxy caporic acid1191-25-9

14490

6-hydroxy hexanoic acid5006-66-6

72924

6-hydroxynicotinic acid 1

5006-66-6

72924

6-hydroxynicotinic acid 2

1569-60-4

20745

6-methyl-5-hepten-2-ol

110-93-0

9862

6-methyl-5-hepten-2-one

50-66-85778

6-methylmercaptopurine 1

50-66-85778

6-methylmercaptopurine 253411-70-491493

6-phosphogluconic acid2196-14-7

5282073

7,4’-Dihydroxyflavone

38183-03-8

1880

7,8-Dihydroxyflavone

1086-80-2

5326566

7,8-dimethylalloxazine

566-28-991474

7-Oxocholesterol

1002-57-9

66085

8-aminocaprylic acid62471-63-0

1249258-oxo-2’-deoxyadenosine

486-25-910241

9-fluorenone

73-24-5190

9H-purine-6-amine

1689-64-1

74318

9-hydroxyfluorene

484-17-310229

9-phenanthrenol

514-10-3

10569

abietic acid480-44-45280442

Acacetin 1

480-44-45280442

Acacetin 2

82-86-06724

acenaphthenequinone 1

82-86-06724

acenaphthenequinone 2

82-86-06724

acenaphthenequinone 3

103-84-4904

acetanilide 1

103-84-4904

acetanilide 2

141-97-996acetoacetate 1

141-97-996acetoacetate 2546-88-31990

acetohydroxamic acid116-09-68299

acetol 1

116-09-68299

acetol 2

116-09-68299

acetol 3

116-09-68299

acetol 42478-38-8

17198

Acetosyringone 1
12

CAS #
2478-38-8

PubChem
17198

CompoundAcetosyringone 2

574-17-4

11321

acetylisatin 1

574-17-4

11321

acetylisatin 2

574-17-4

11321

acetylisatin 3574-17-4

11321

acetylisatin 4574-17-4

11321

acetylisatin 5574-17-4

11321

acetylisatin 65147-00-2

189

acetyl-L-serine 1

5147-00-2

189

acetyl-L-serine 2

73-24-5

190

adenine 1

73-24-5

190

adenine 2

58-61-760961

adenosine

130-49-4

94136

adenosine 2’-monophosphate60-92-46076

adenosine 3?,5?-cyclic monophosphate20398-34-9

6022

adenosine 5’-diphosphate56-65-55957

adenosine 5’-triphosphate

699012-36-7

41211

adenosine-3’-monophosphate84-21-9224

adenosine-5-monophosphate 1

84-21-9224

adenosine-5-monophosphate 2628-94-4

12364

adipamide 1

628-94-4

12364

adipamide 2628-94-4

12364

adipamide 3628-94-4

12364

adipamide 4124-04-9

196

adipic acid

51-43-45816

adrenaline 1

51-43-45816

adrenaline 2

382-45-6

223997

adrenosterone 1

382-45-6

223997

adrenosterone 254965-21-8

2082

albendazole

72-48-06293

alizarin

97-59-6

204allantoin 1

97-59-6

204allantoin 2

97-59-6

204allantoin 3

87-89-8892

allo-inositol

328-50-751alpha ketoglutaric acid10191-41-0

2116

alpha tocophereol

2152-75-2

740

alpha-D-glucosamine 1-phosphate2152-75-2

740

alpha-D-glucosamine phosphate2152-75-2

740

alpha-glucosamine 1-phosphate481-06-1

221071alpha-santonin 1
13CAS #
481-06-1

PubChem
221071

Compoundalpha-santonin 257-43-2

2164

Amobarbital 1

57-43-2

2164

Amobarbital 2897-06-3

6710699

Androsta-1, 4-Dien-3, 17-Dione 1

897-06-3

6710699

Androsta-1, 4-Dien-3, 17-Dione 2

53-41-85879

androsterone

4303260

Anhydrobrazilic acid 14303260

Anhydrobrazilic acid 2

88-21-1

6926

aniline-o-sulfonic acid

22862-76-6

31549

Anisomycin

10410-83-0

99980

Anthothecol

642-71-7

69505

Antiarol

520-36-5

5280443

Apigenin

77-02-1

6464

Aprobarbital

10323-20-3

66308

arabinose

488-82-4

94154

arabitol

506-30-910467

arachidic acid497-76-7

440936

arbutin

481-05-0

65030

Artemisin 1

481-05-0

65030

Artemisin 2

133-05-1

101612Asarinin (-)

4460-86-0

20525

Asarylaldehyde 1

4460-86-0

20525

Asarylaldehyde 256-84-85960

aspartic acid 1

56-84-85960

aspartic acid 204130574

asp-glu 1

04130574

asp-glu 204130574

asp-glu 304130574

asp-glu 404130574

asp-glu 52163-68-0

16553

atrazin-2-hydroxy 12163-68-0

16553

atrazin-2-hydroxy 22163-68-0

16553

atrazin-2-hydroxy 32163-68-0

16553

atrazin-2-hydroxy 42163-68-0

16553

atrazin-2-hydroxy 524607-05-4

3015189

Avocadyne

123-99-92266

azaleic acid57-44-3

2294

barbital

112-85-6

8215

behenic acid100-52-7

240

benzaldehyde
14CAS #
55-21-0

PubChem
2331

Compoundbenzamide533-73-3

10787

benzene-1,2,4-triol

65-85-0243

benzoic acid

119-53-9

8400

benzoin 1

119-53-9

8400

benzoin 2

123-31-9785

benzoquinone

95-16-97222

benzothiazole

519-09-5

448223

Benzoylecgonine

611-73-4

11915

benzoylformic acid 1

611-73-4

11915

benzoylformic acid 2

156-08-1

2341

Benzphetamine

100-51-6

244

benzyl alcohol622-78-6

2346

benzyl isothiocyanate

3012-37-1

18170

benzyl thiocyanate

100-46-9

7504

benzylamine

884-33-3

3858

benzylsuccinic acid107-95-9239

Beta- alanine 1

107-95-9239

Beta- alanine 245159-34-0

439742beta-cyano-L-alanine

5996-00-9441422beta-gentiobiose 1

5996-00-9441422beta-gentiobiose 256-86-073064

beta-glutamic acid819-83-02526

beta-glycerolphosphate625-08-1

69362

beta-hydroxyisovalerate

14901-07-6

638014beta-ionone 1

14901-07-6

638014beta-ionone 2

123-35-3

31253

beta-myrcene

83-46-5

5321342beta-sitosterol

22879-79-4

171548

biotin92-52-47095

biphenyl108-19-0

7913

biuret 1

108-19-0

7913

biuret 2

1812-30-2

2441

Bromazepam

97164-73-3

2479

Butabarbital

77-26-92481

Butalbital

3068-00-6

18302

butantriol

104-51-87705butylbenzene

331-39-5

1549111

caffeic acid58-08-22519

caffeine

13956-29-1

644019Cannabidiol
15

CAS #
521-35-7

PubChem
2543

CompoundCannabinol

334-48-52969

capric acid124-07-2

379

caprylic acid404-86-4

1548943

capsaicin

51-79-65641

carbamic acid ethyl ester (urethane)

86-74-86854

carbazole 1

86-74-86854

carbazole 2

305-84-0

9369

carnosine 1

305-84-0

9369

carnosine 2

154-23-49064

catechin18829-70-4

73160

catechin

130405-40-2

6419835

catechin gallate

120-80-9289

catechol

528-50-710712

cellobiose 1

528-50-710712

cellobiose 238819-01-1

439626

cellotetraose

56-75-75959

chloramphenicol 1

56-75-75959

chloramphenicol 2

327-97-96537496

chlorogenic acid 1

327-97-96537496

chlorogenic acid 2

67-97-05280795

cholecalciferol 1

67-97-05280795

cholecalciferol 2

57-88-5304

cholesterol1731-84-6

16213400

Cholestrol D6

480-40-05281607chrysin2041-14-7

339

ciliatine

104-55-2

637511cinnamaldehyde 1

104-55-2

637511cinnamaldehyde 2

140-10-3444539cinnamic acid

1792-81-0

92903

cis-1,2-cyclohexanediol

51268-88-3

440294cis-1,2-dihydro-1,2-naphthalenediol

629-98-1

5354168

cis-13-Docosenol

3685-22-1

151138cis-4-hydroxycyclohexanecarboxylic acid498-23-7

638129citraconic acid498-23-7643798

citraconic acid 1

498-23-7643798

citraconic acid 2498-23-7643798

citraconic acid 3498-23-7643798

citraconic acid 4498-23-7643798

citraconic acid 55391-40-5

638011citral 1
16

CAS #
5391-40-5

PubChem
638011

Compoundcitral 25391-40-5

638011citral 35391-40-5

638011citral 46263-10-8439766

citramalic acid5949-29-1

311

citric acid372-75-89750

citrulline 1

372-75-89750

citrulline 2

372-75-89750

citrulline 322316-47-8

2789

Clobazam303-49-1

2801

clomipramine

1622-61-3

2802

Clonazepam

529-38-4

644006

Cocaethylene

50-36-2

446220

Cocaine76-57-35284371

Codeine6090-95-5

119054

conduritol epoxide 1

6090-95-5

119054

conduritol epoxide 2458-35-51549095

coniferyl alcohol

601-53-685881

coprostan-3-one

53-06-5222786

cortisone60-27-5

588

Creatinine

60-92-46076

cyclic AMP

7665-99-8295

cyclic GMP

108-91-8

7965

cyclohexanamine

98-89-57413

cyclohexanecarboxylic acid52-52-82901

cycloleucine 1

52-52-82901

cycloleucine 2

19246-18-5

65270

cysteinylglycine 1

19246-18-5

65270

cysteinylglycine 2

19246-18-5

65270

cysteinylglycine 365-46-3596

cytidine 1

65-46-3596

cytidine 2

63-37-6

6131

cytindine-5’-monophosphate 163-37-6

6131

cytindine-5’-monophosphate 271-30-7597

cytosine 1

71-30-7597

cytosine 2

71-30-7597

cytosine 3

59-23-4

206

D (+) galactose 159-23-4

206

D (+) galactose 2

1990-29-0

441032

D (+)altrose 1

1990-29-0

441032

D (+)altrose 2
17CAS #
6138-23-4

PubChem
7427

Compound
D-(+) trehalose

10030-67-8

92817

D-(+)-melezitose

486-66-85281708

daidzein923-16-0

601

D-Ala-D-Ala 1

923-16-0

601

D-Ala-D-Ala 2

923-16-0

601

D-Ala-D-Ala 3

579-36-2

448388

D-allose 1

579-36-2

448388

D-allose 251-64-95826

d-Amphetamine

490-83-5

835

dehydroascorbic acid 1490-83-5

835

dehydroascorbic acid 2490-83-5

835

dehydroascorbic acid 3490-83-5

835

dehydroascorbic acid 4490-83-5

835

dehydroascorbic acid 5490-83-5

835

dehydroascorbic acid 66906-38-3

443650delphinidin 3-glucoside

6906-38-3

443650delphinidin 3-glucoside 26906-38-3

443650delphinidin 3-glucoside 3154-17-6

439268deoxyglucose 1

154-17-6

439268deoxyglucose 2

05459862

D-erythrose-4-phosphate 105459862

D-erythrose-4-phosphate 23646-68-2

73563

D-glucosaminic acid 1

3646-68-2

73563

D-glucosaminic acid 23646-68-2

73563

D-glucosaminic acid 33646-68-2

73563

D-glucosaminic acid 459-23-424749

D-glucose 159-23-424749

D-glucose 256-73-5439958

D-glucose-6-phosphate 156-73-5439958

D-glucose-6-phosphate 2016217112

D-glucose-C-d7 1016217112

D-glucose-C-d7 2

439-14-5

3016

Diazepam132-64-9568

dibenzofuran

5965-53-7

97750

diethyl oxalpropionate 1

5965-53-7

97750

diethyl oxalpropionate 25965-53-7

97750

diethyl oxalpropionate 3

84-66-2

6781

diethyl phthalate

5894-59-7

3294434

digalacturonic acid 1

5894-59-7

3294434

digalacturonic acid 2
18

CAS #
5894-59-7

PubChem
3294434

Compounddigalacturonic acid 35894-59-7

3294434

digalacturonic acid 4527-52-6

258531

digitoxose 1

527-52-6

258531

digitoxose 2627-82-7

42953

diglycerol 1

627-82-7

42953

diglycerol 2627-82-7

42953

diglycerol 3

13031-04-4

39

dihydro-4,4-dimethyl-2,3-furandione 1

13031-04-4

39

dihydro-4,4-dimethyl-2,3-furandione 2

19408-84-5

107982dihydrocapsaicin

119-84-6

660

dihydrocoumarin 1

119-84-6

660

dihydrocoumarin 2

119-84-6

660

dihydrocoumarin 3

119-84-6

660

dihydrocoumarin 4

119-84-6

660

dihydrocoumarin 5

79-36-0440560dihydrolanosterol462-20-4421

dihydrolipoic acid6202-10-4

439216dihydroorotic acid 1

6202-10-4

439216dihydroorotic acid 26202-10-4

439216dihydroorotic acid 3

521-18-6

10635

dihydrotestosterone 1

521-18-6

10635

dihydrotestosterone 262147-49-3

668

dihydroxyacetone phosphate 162147-49-3

668

dihydroxyacetone phosphate 2

117-81-7

8343

dioctyl phthalate

20263-06-3

3857

DL-2-amino-3-phosphonopropionic acid 1

20263-06-3

3857

DL-2-amino-3-phosphonopropionic acid 220263-06-3

3857

DL-2-amino-3-phosphonopropionic acid 328822-73-3

91528

DL-3,4-dihydroxyphenyl glycol

10569-71-9

64956

DL-3-aminoisobutyric acid 1

10569-71-9

64956

DL-3-aminoisobutyric acid 255-10-7

1245

DL-4-hydroxy-3-methoxymandelic acid7198-10-9

328

DL-4-hydroxymandelic acid13552-09-5

3126

DL-dihydrosphingosine 113552-09-5

3126

DL-dihydrosphingosine 213552-09-5

3126

DL-dihydrosphingosine 3

56-82-6751

DL-glyceraldehyde 156-82-6751

DL-glyceraldehyde 293965-35-6

729

DL-glyceraldehyde 3-phosphate 1

93965-35-6

729

DL-glyceraldehyde 3-phosphate 2
19

CAS #
443-79-8

PubChem
791

Compound
DL-isoleucine 1

443-79-8

791

DL-isoleucine 2

6482-98-0

9378

DL-p-hydroxyphenyllactic acid

0443239DL-threo-beta-hydroxyaspartic acid1114-34-7

65550

D-lyxose 11114-34-7

439240D-lyxose 21114-34-7

65550

D-lyxose 31114-34-7

439240D-lyxose 4617-48-1

92824

D-malic acid

87-78-5

6251

D-mannitol

87-78-5

18950

D-mannose 1

87-78-5

18950

D-mannose 251-61-6

681

dopamine (hydroxytyramine)

81-13-0131204D-panthenol 1

81-13-0131204D-panthenol 2

469-62-5

10100

d-Propoxyphene15673-79-7

439167

D-ribose-5-phosphate 1

15673-79-7

439167

D-ribose-5-phosphate 287-73-05460673

D-saccharic acid50-70-45780

D-sorbitol

123-78-4

5280335

D-sphingosine 2

123-78-4

5280335

D-sphingosine 3

123-78-4

5280335

D-sphingosine 1

6968-16-7

169019D-threitol

479-18-5

3182

dyphylline

481-37-8

91460

Ecgonine

2091-39-6

5282805

eicosa-11,14-dienoic acid112-95-88222

eicosane

10417-94-4

446284

eicosapentaenoic acid112-79-8

637517

elaidic acid476-66-4

5281855

ellagic acid35323-91-2

72276

epicatechin 135323-91-2

72276

epicatechin 2970-74-1

72277

epigallocatechin989-51-5

1287

epigallocatechin gallate

105-60-2

7768

epsilon-caprolactam

57-87-4444679ergosterol585-18-2

697

erythrose 4-phosphate 1585-18-2

697

erythrose 4-phosphate 250-28-2

5757

estradiol
20

CAS #
50-27-1

PubChem
5756

Compoundestriol

53-16-7

5870

estrone 1

53-16-7

5870

estrone 2

141-43-5700

ethanolamine

106-33-27800

ethyl dodecanoate

106-32-1

7799

ethyl octanoate

19317-11-4

5280598

farnesal 1

19317-11-4

5280598

farnesal 2

19317-11-4

5280598

farnesal 3

19317-11-4

5280598

farnesal 4458-24-2

3337

Fenfluramine 1

458-24-2

3337

Fenfluramine 21135-24-6

445858ferulic acid487-26-3

10251

flavanone 1

487-26-3

10251

flavanone 2

525-82-6

10680

flavone487-26-3

10251

flavonone 1

487-26-3

10251

flavonone 2

1622-62-4

3380

Flunitrazepam

86-73-76853

fluorene

17617-23-1

3393

Flurazepam

57-48-75984

fructose 1

57-48-75984

fructose 2

488-69-7

10267

fructose-1,6-diphosphate 1

488-69-7

10267

fructose-1,6-diphosphate 217013-01-3

444972

fumaric acid3687-64-7

439451galactinol 1

3687-64-7

439451galactinol 2

608-66-2

11850

galactitol

13382-27-9

128869galactonic acid 1

13382-27-9

128869galactonic acid 2

1772-03-8

24154

galactosamine 1

1772-03-8

24154

galactosamine 2

1772-03-8

24154

galactosamine 3

1772-03-8

24154

galactosamine 4

1772-03-8

24154

galactosamine 514982-50-4

439215galacturonic acid 1

14982-50-4

445929galacturonic acid 1

14982-50-4

439215galacturonic acid 214982-50-4

445929galacturonic acid 2
21

CAS #
149-91-7

PubChem
370

Compoundgallic acid3371-27-5

9882981

gallocatechin

56-12-2

119

gamma-aminobutyric acid (GABA)

490-79-93469

gentisic acid459-80-35275520

geranic acid106-24-1

637566geraniol 1

106-24-1

637566geraniol 210094-62-9

101713glucoheptonic acid 1

10094-62-9

101713glucoheptonic acid 210094-62-9

101713glucoheptonic acid 3526-95-4604

gluconic acid 1

526-95-4604

gluconic acid 290-80-2736

gluconic acid lactone 1

90-80-2736

gluconic acid lactone 2

90-80-2736

gluconic acid lactone 36556-12-3

16213610

glucuronic acid 1

6556-12-3

16213610

glucuronic acid 26556-12-3

16213610

glucuronic acid 36556-12-3

16213610

glucuronic acid 432449-92-6

439782

glucuronolactone 1

32449-92-6

439782

glucuronolactone 232449-92-6

439782

glucuronolactone 3

628-48-85280498

glutaconic acid 1

628-48-85280498

glutaconic acid 2

110-94-1

743

glutaric acid473-81-4

439194glyceric acid56-81-5753

glycerol

34363-28-5754

glycerol 1-phosphate56-40-6750glycine106-57-0

7817

glycine anhydride 1

106-57-0

7817

glycine anhydride 25680-79-5

69221

glycine methyl ester

4896-77-92723970

glycine-d5 deuterated

79-14-1757

glycolic acid658-79-7

92829

glycyl-L-tyrosine 1

658-79-7

92829

glycyl-L-tyrosine 2

704-15-4

79101

glycylproline

0194988glycyl-tyrosyl-alanine 10194988glycyl-tyrosyl-alanine 2
22

CAS #
0

PubChem
194988Compoundglycyl-tyrosyl-alanine 30194988glycyl-tyrosyl-alanine 4298-12-4

760

glyoxylic acid704-15-4

79101

gly-pro90-05-1

460

guaiacol352-97-6

763

guanidinoacetic acid 1

352-97-6

763

guanidinoacetic acid 2353-09-3

67701

guanidinopropionic acid 1

353-09-3

67701

guanidinopropionic acid 2

6133-30-8

97856

guanidinosuccinic acid 1

6133-30-8

97856

guanidinosuccinic acid 2

6133-30-8

97856

guanidinosuccinic acid 3

118-00-3

6802

guanosine 1

118-00-3

6802

guanosine 25550-12-9

6804

guanosine-5’-monophosphate6589-55-5

913

halostachine 1

6589-55-5

913

halostachine 2593-49-7

11636

heptacosane

506-12-7

10465

heptadecanoic acid111-14-8

8094

heptanoic acid

41001-90-5

3593

hesperetin 1

41001-90-5

3593

hesperetin 241001-90-5

3593

hesperetin 3

118-74-1

8370

hexachlorobenzene

629-73-2

12395

hexadecene

142-62-1

8892

hexanoic acid56-29-1

3608

Hexobarbital

495-69-2

464

hippuric acid 1495-69-2

464

hippuric acid 2

451-13-8780

homogentisic acid306-08-1

1738

homovanillic acid (HVA)

501-52-0

107hydrocinnamic acid466-99-95284570

Hydromorphone 1

466-99-95284570

Hydromorphone 2

123-31-9785hydroquinone

127-07-1

3657

hydroxyurea

101-31-5

3661

hyoscyamine (atropine)

300-84-5

107812

hypotaurine

68-94-0790

hypoxanthine23

CAS #
68-94-0

PubChem
790

Compoundhypoxanthine 1

68-94-0790

hypoxanthine 2

142-73-4

8897

iminodiacetic acid 1

142-73-4

8897

iminodiacetic acid 2

830-96-63744

indole 3-propionic acid 1

830-96-63744

indole 3-propionic acid 2

879-37-8397

indole-3-acetamide 1

879-37-8397

indole-3-acetamide 2879-37-8397

indole-3-acetamide 3487-89-810256

indole-3-carbaldehyde 1

487-89-810256

indole-3-carbaldehyde 2

700-06-1

3712

indole-3-carbinol (3-indolemethanol)

700-06-1

3712

indole-3-carbinol 1

771-50-6

69867

indole-3-carboxylic acid 1

771-50-6

69867

indole-3-carboxylic acid 2

392-12-1803

indole-3-pyruvic acid

830-96-63744

indolepropionic acid

58-63-96021

inosine131-99-7

797

inosine 5’-monophosphate

1637-73-6

1198

isocitric acid499-40-1

439193

isomaltose 1

499-40-1

439193

isomaltose 2367-93-1

656894isopropyl beta-D-1-thiogalactopyranoside

21637-25-2

5280804

isoquercitrin 1

21637-25-2

5280804

isoquercitrin 25041-82-7

5318644

isorhamnetin-3--glucoside

529-69-1

10729

isoxanthopterin

97-65-4

811

itaconic acid481-39-0

3806

juglone520-18-3

5280863

kaempferol 1

520-18-3

5280863

kaempferol 2

470-69-9440080

kestose3615-56-3

1101

L- sorbose 1

3615-56-3

1101

L- sorbose 22438-80-4

17106

L-(-)-fucose 1

2438-80-4

17106

L-(-)-fucose 279-33-4

107689L-(+) lactic acid2043-43-894220

lactamide 1

2043-43-894220

lactamide 296-82-291476

lactitol
24

CAS #
96-82-2

PubChem
16219560

Compoundlactobionic acid 1

96-82-2

16219560

lactobionic acid 2

96-82-2

16219560

lactobionic acid 363-42-384571

lactose 1

63-42-384571

lactose 2

4618-18-2

11333

lactulose 1

4618-18-2

11333

lactulose 24618-18-2

11333

lactulose 356-41-75950

L-alanine 1

56-41-75950

L-alanine 2225101-69-9

12205373

L-alanine-2,3,3,3-d4

28954-12-3

99289

L-allothreonine 128954-12-3

99289

L-allothreonine 2

79-36-0246983lanosterol

53472-37-0

5282154

laricitrin

50-81-75785

L-ascorbic acid
L-Ascorbic acid-13C6 1
L-Ascorbic acid-13C6 2
L-Ascorbic acid-13C6 3
L-Ascorbic acid-13C6 4
L-Ascorbic acid-13C6 570-47-3236

L-asparagine 1

70-47-3236

L-asparagine 2

70-47-3

16217724

L-asparagine-15N2,d8 1

70-47-3

16217724

L-asparagine-15N2,d8 270-47-3

16217724

L-asparagine-15N2,d8 3

143-07-7

3893

lauric acid543-38-4275

L-canavanine 1

543-38-4275

L-canavanine 2

541-15-1

10918

L-carnitine 1

541-15-1

10918

L-carnitine 2

498-40-8

72886

L-cysteic acid

52-90-4594

L-cysteine 1

52-90-4594

L-cysteine 2

56-89-367678

L-cystine 1

56-89-367678

L-cystine 2

56-89-367678

L-cystine 316096-97-2

439196

L-dithiothreitol 1

16096-97-2

439196

L-dithiothreitol 2

57-92-7

6047

L-DOPA 1
25

CAS #
57-92-7

PubChem
6047

Compound
L-DOPA 2

7158-70-5

165577

leucrose

14769-73-4

26879

levamisole1128-23-0

608

L-galactono-gamma-lactone 11128-23-0

608

L-galactono-gamma-lactone 2

56-86-033032

L-glutamic acid 1

56-86-033032

L-glutamic acid 256-86-033032

L-glutamic acid 3 (dehydrated)

0

L-glutamic acid-2,3,3,4,4-d5 1

0

L-glutamic acid-2,3,3,4,4-d5 20L-glutamic acid-2,3,3,4,4-d5 3 (dehydrated)

56-85-9738

L-glutamine 1

56-85-9738

L-glutamine 2

56-85-9738

L-glutamine 3

70-18-8124886

L-glutathione reduced

1128-23-0

439373L-gulonic acid gamma-lactone

5934-29-2

6274

L-histidine 1

5934-29-2

6274

L-histidine 25934-29-2

6274

L-histidine 3

626-72-2

439579L-homocystine 1

626-72-2

439579L-homocystine 2

626-72-2

439579L-homocystine 3672-15-1

12647

L-homoserine 1

672-15-1

12647

L-homoserine 2

672-15-1

12647

L-homoserine 3

101-31-5

154417

L-hyoscyamine

5989-27-5

440917limonene

1180-71-8

16219587

limonin

60-33-35280450

linoleic acid3206-73-3

863

lipoamide 1

3206-73-3

863

lipoamide 23206-73-3

863

lipoamide 3578-86-91889

liquiritigenin 1

578-86-91889

liquiritigenin 2578-86-91889

liquiritigenin 32922-83-0

161166

L-kynurenine 1

2922-83-0

161166

L-kynurenine 2

61-90-56106

L-leucine 1

61-90-56106

L-leucine 2

56-87-15962

L-lysine 1
26

CAS #
56-87-1

PubChem
5962

CompoundL-lysine 2

3128-06-1

26447

L-menthone

63-68-36137

L-methionine 1

63-68-36137

L-methionine 23226-65-1

158980L-methionine sulfoxide 1

3226-65-1

158980L-methionine sulfoxide 23226-65-1

158980L-methionine sulfoxide 3

500-44-7

440473

L-mimosine 1

500-44-7

440473

L-mimosine 2

327-57-1

21236

L-norleucine 1

327-57-1

21236

L-norleucine 2

18524-94-2

16212335

loganin

846-49-1

3958

Lorazepam

70-26-86262

L-ornithine 1

70-26-86262

L-ornithine 263585-09-1

13000987

L-phenylalanine-phenyl-d5-2,3,3-d3 163585-09-1

13000987

L-phenylalanine-phenyl-d5-2,3,3-d3 2

147-85-3

614

L-proline 1

147-85-3

145742

L-proline 1

147-85-3

614

L-proline 2

147-85-3

145742

L-proline 2

98-79-37405

L-pyroglutamic acid56-45-1

5951

L-serine 1

56-45-1

5951

L-serine 23081-61-6

228398L-theanine 1

3081-61-6

228398L-theanine 2

72-19-56288

L-threonine 1

72-19-56288

L-threonine 2

73-22-36305

L-tryptophan 1

73-22-36305

L-tryptophan 260-18-46057

L-tyrosine 1

60-18-46057

L-tyrosine 2016213445

L-tyrosine-3,3-d2 1016213445

L-tyrosine-3,3-d2 2

487-21-8

10250

lumazine

72-18-46287

L-valine 1

72-18-46287

L-valine 2

557-24-45280451

maleamic acid 1

557-24-45280451

maleamic acid 2557-24-45280451

maleamic acid 3
27

CAS #
110-16-7

PubChem
444266Compoundmaleic acid108-13-4

7911

malonamide 1

108-13-4

7911

malonamide 2

108-13-4

7911

malonamide 3141-82-2

867

malonic acid 1

141-82-2

867

malonic acid 2585-88-6

16217663

maltitol

69-79-46255

maltose 2

69-79-46255

maltose 1

32860-62-1

3625615

maltotriitol

1109-28-0

192826

maltotriose 11109-28-0

192826

maltotriose 27228-78-6

443652

malvidin-3-glucoside

17199-29-0439616

mandelic acid532-28-5

10758

mandelonitrile 1

532-28-5

10758

mandelonitrile 2

108-39-4342

m-cresol306-08-1

896

melatonin 1

306-08-1

896

melatonin 2306-08-1

896

melatonin 3306-08-1

896

melatonin 410030-67-8

92817

melezitose

66009-10-7

440658melibiose 1

66009-10-7

440658melibiose 2

115-38-8

8271

Mephobarbital

537-46-2

10836

Methamphetamine 1

537-46-2

10836

Methamphetamine 2

76-99-34095

Methaqualone

18652-93-2

9034

Methohexital

608-07-1

1833

methoxytryptamine

3943-74-6

19844

methyl 4-hydroxy-3-methoxybenzoate

110-42-9

Methyl Caprate

111-11-5

Methyl Caprylate103-26-4

637520methyl cinnamate

929-77-1

Methyl Docosanoate

1120-28-1

Methyl Eicosanoate

99-24-1

7428

methyl gallate 1

99-24-1

7428

methyl gallate 2

1731-92-6

15609

methyl heptadecanoate

5802-82-4

Methyl Hexacosanoate
28

CAS #
111-82-0

PubChem2442-49-1
301-00-8

CompoundMethyl Laurate
Methyl Linocerate

9316

methyl linolenate

124-10-7

Methyl Myristate55682-92-3

Methyl Octacosanoate

112-62-95364509112-39-0

methyl oleate
Methyl Palmitate1120-25-8

643801

methyl palmitoleate60-11-76053

methyl yellow

1824-94-8

94214

methyl-beta-D-galactopyranoside

1211-29-6

62388

methyljasmonate 1

1211-29-6

62388

methyljasmonate 2

1211-29-6

62388

methyljasmonate 3

1211-29-6

62388

methyljasmonate 41211-29-6

62388

methyljasmonate 51211-29-6

62388

methyljasmonate 6516-05-2

487

methylmalonic acid595-98-2

136386

methyltartronic acid125-64-4

4162

Methyprylon

4376-20-920393

mono(2-ethylhexyl)phthalate

57-27-2

5288826Morphine

99-04-77418

m-toluic acid526-99-83037582

mucic acid

87-89-8892

myo-inositol

529-44-2

5281672

myricetin544-63-8

11005

myristic acid60658-41-5

Myristic acid d27

2018-66-8

74840

N- carbobenzoxy-L-leucine 1

2018-66-8

74840

N- carbobenzoxy-L-leucine 2

2018-66-8

74840

N- carbobenzoxy-L-leucine 3

93-62-97152

N-(2-hydroxyethyl)iminodiacetic acid 1

93-62-97152

N-(2-hydroxyethyl)iminodiacetic acid 22875-41-4

10034670

N-(3-Aminopropyl)glycine 1

2875-41-4

10034670

N-(3-Aminopropyl)glycine 2

99-98-9

7472

N,N-dimethyl-1,4-phenylenediamine 1

99-98-9

7472

N,N-dimethyl-1,4-phenylenediamine 265005-57-4

123831

N,N-dimethylarginine

1118-68-9

673

N,N-dimethylglycine

24940-57-6

440274N,N-dimethyl-L-histidine

53-96-3

5897

N-2-fluorenylacetamide 1
29

CAS #
53-96-3

PubChem
5897

CompoundN-2-fluorenylacetamide 2

1210-83-9903

N-acetyl-5-hydroxytryptamine 1

1210-83-9903

N-acetyl-5-hydroxytryptamine 2

1210-83-9903

N-acetyl-5-hydroxytryptamine 37512-17-6

16218892

N-acetyl-D-glucosamine 1

7512-17-6

16218892

N-acetyl-D-glucosamine 2

7772-94-3

899

N-acetyl-D-mannosamine 1

7772-94-3

899

N-acetyl-D-mannosamine 22280-01-5

439917N-acetyl-D-tryptophan 1

2280-01-5

439917N-acetyl-D-tryptophan 2

1/5/2280

439917N-acetyl-D-tryptophan 3997-55-765065

N-acetyl-L-aspartic acid 1

997-55-765065

N-acetyl-L-aspartic acid 2616-91-1

12035

N-acetyl-L-cysteine 1

616-91-1

12035

N-acetyl-L-cysteine 2

1188-37-070914

N-acetyl-L-glutamic acid 1

1188-37-070914

N-acetyl-L-glutamic acid 21188-37-070914

N-acetyl-L-glutamic acid 32497-02-1

273260N-acetyl-L-histidine 1

2497-02-1

273260N-acetyl-L-histidine 2

1188-21-2

1995

N-acetyl-L-leucine

2018-61-3

74839

N-acetyl-L-phenylalanine 10439232N-acetyl-ornithine 10439232N-acetyl-ornithine 2

1946-82-3

92907

N-alpha-acetyl-L-lysine 1

1946-82-3

92907

N-alpha-acetyl-L-lysine 2

91-20-3931

naphthalene10236-47-2

25075

naringin1138-80-3

14349

N-benzyloxycarbonylglycine1188-38-1

3679006

N-carbamyl-L-glutamic acid 1

1188-38-1

3679006

N-carbamyl-L-glutamic acid 21188-38-1

3679006

N-carbamyl-L-glutamic acid 31188-38-1

3679006

N-carbamyl-L-glutamic acid 41188-38-1

3679006

N-carbamyl-L-glutamic acid 5766-93-813017

N-cyclohexylformamide

13241-33-3

442439neohesperidin

141-12-8

1549026

neryl acetate 1

141-12-8

1549026

neryl acetate 2627-01-0316542N-ethylglycine 1

627-01-0316542N-ethylglycine 230

CAS #
4289-98-9

PubChem
911

CompoundN-formyl-L-methionine 1

4289-98-9

911

N-formyl-L-methionine 252450-38-1

171161

N-gamma-acetyl-N-2-formyl-5-methoxykynurenamine 152450-38-1

171161

N-gamma-acetyl-N-2-formyl-5-methoxykynurenamine 252450-38-1

171161

N-gamma-acetyl-N-2-formyl-5-methoxykynurenamine 3

98-92-0936

nicotinamide 1

98-92-0936

nicotinamide 259-67-6938

nicotinic acid583-08-4

68499

nicotinoylglycine

146-22-5

4506

Nitrazepam

100-61-85288725

N-methylalanine

119-68-667069

N-methylanthranilic acid 1

119-68-667069

N-methylanthranilic acid 26753-62-4

268779N-methyl-DL-glutamic acid 16753-62-4

268779N-methyl-DL-glutamic acid 26753-62-4

268779N-methyl-DL-glutamic acid 36753-62-4

268779N-methylglutamic acid 16753-62-4

268779N-methylglutamic acid 26753-62-4

268779N-methylglutamic acid 36753-62-4

268779N-methylglutamic acid 4673-49-4

69602

N-omega-acetylhistamine 1

673-49-4

69602

N-omega-acetylhistamine 2630-03-5

12409

nonacosane

51-41-2

5814

norepinephrine (noradrenalin)5746-86-1

412

nornicotine

6600-40-4

65098

norvaline 1

6600-40-4

65098

norvaline 2

50-78-22244

O-acetylsalicylic acid16652-64-5

725701O-benzyl-L-tyrosine 1

16652-64-5

725701O-benzyl-L-tyrosine 234522-32-2

108172octopine 134522-32-2

108172octopine 2

112-80-1

445639oleic acid1071-23-4

1015

O-phosphocolamine

407-41-068841

O-phospho-L-serine 1

407-41-068841

O-phospho-L-serine 2407-41-068841

O-phospho-L-serine 3

407-41-068841

O-phospho-L-serine 41114-81-4

3246323O-phospho-L-threonine 11114-81-4

3246323O-phospho-L-threonine 231CAS #
504-15-4

PubChem
10436

Compoundorcinol

50887-69-9

967

orotic acid 1

50887-69-9

967

orotic acid 2

1492-23-5

954

O-succinylhomoserine 1

1492-23-5

954

O-succinylhomoserine 2

328-42-7970

oxalacetic acid144-62-7971

oxalic acid604-75-1

4616

Oxazepam 1

604-75-1

4616

Oxazepam 2

76-41-55284604

Oxymorphone 1

76-41-55284604

Oxymorphone 2

79-57-2

5280972

oxytetracycline

585-88-63034828

palatinitol 1

64519-82-0

3034828

palatinitol 213718-94-2

439559palatinose

64519-82-0

985

palmitic acid373-49-9445638

palmitoleic acid

100-09-4

7478

p-anisic acid599-04-2

989

pantolactone

137-08-6

6613

pantothenic acid 1

137-08-6

6613

pantothenic acid 2

311-45-5

9395

paraoxon

106-51-4

4650

p-benzoquinone

95-48-72879

p-cresol

99-87-67463

p-cymene

112-05-08158

pelargonic acid (nonanoic acid)359-83-1

441278

Pentazocine

76-74-4

4737

Pentobarbital

6906-39-4

443654

peonidin-3-glucoside 1

6906-39-4

443654

peonidin-3-glucoside 2

6988-81-4

443651

petunidin-3-glucoside 1

6988-81-4

443651

petunidin-3-glucoside 2

500-98-1

68144

phenaceturic acid 1

500-98-1

68144

phenaceturic acid 285-01-8995

phenanthrene

77-10-1

6468

Phencyclidine

21784-30-5

12460

Phendimetrazine 1

21784-30-5

12460

Phendimetrazine 2

64-04-01001

Phenethylamine

134-49-6

4762

Phenmetrazine
32CAS #
50-06-6

PubChem4763

CompoundPhenobarbital

122-09-8

4771

Phentermine 1

122-09-8

4771

Phentermine 2

122-78-1

998

phenylacetaldehyde 1

122-78-1

998

phenylacetaldehyde 263-91-2

994

Phenylalanine 1

63-91-2

994

Phenylalanine 2

1464-44-4

65080

phenyl-beta-glucopyranoside

60-12-86054

phenylethyl alcohol

64-04-01001

phenylethylamine

701-64-4

12793

phenylphosphoric acid154-41-6441457

Phenylpropanolamine

156-06-9997

phenylpyruvate

60-82-24788

phloretin3555-86-0

77093

phlorobenzophenone 1

3555-86-0

77093

phlorobenzophenone 2

108-73-6359

phloroglucinol

138-08-91005

phosphoenolpyruvic acid95648-83-2

529

phosphoglycolic acid

26016-99-9

3417

phosphonomycin

7664-38-2

1004

phosphoric acid

88-99-31017

phthalic acid

14721-66-5

26840

phytanic acid7541-49-3

5366244

phytol 1

7541-49-3

6430833

phytol 1

7541-49-3

5366244

phytol 27541-49-3

6430833

phytol 2554-62-1

122121phytosphingosine 1

554-62-1

122121phytosphingosine 210083-24-6

667639piceatannol

98-98-6

1018

picolonic acid111-16-0385

pimelic acid535-75-1

439227

pipecolic acid 1

535-75-1

439227

pipecolic acid 2

94-62-2

638024

piperine 1

94-62-2

638024

piperine 2681295-24-9

66868

porphine 1

681295-24-9

66868

porphine 2

487-90-1

1021

porphobilinogen2955-38-6

4890

Prazepam
33

CAS #
2078-54-8

PubChem4943

Compoundpropofol

9925625

propofol hemisuccinate552-59-05281804

prunetin551-68-890008

psicose 1

551-68-890008

psicose 2

6192-52-5

6101

p-toluenesulfonic acid550-33-4

68368

purine riboside

110-60-1

1045

putrescine

499-83-2

10367

pyridine-2,6-dicarboxylic acid41468-25-1

1051

pyridoxal 5’-phosphate 141468-25-1

1051

pyridoxal 5’-phosphate 241468-25-1

1051

pyridoxal 5’-phosphate 365-23-61054

pyridoxine

87-66-1

1057

pyrogallol

9/3/2466

1023

pyrophosphate634-97-9

12473

pyrrole -2-carboxylic acid127-17-3

1060

pyruvic acid

93-10-77124

quinaldinic acid

77-95-26508

quinic acid89-00-91066

quinolinic acid

17629-30-0

439242

Raffinose

108-46-3

5054

resorcinol

501-36-0445154

resveratrol302-79-4

444795retinoic acid3615-41-6

220001rhamnose 1

3615-41-6

220001rhamnose 2

488-81-3

827

ribitol

5336-08-3

111064ribonic acid-gamma-lactone 1

5336-08-3

111064ribonic acid-gamma-lactone 224259-59-4

993

ribose108321-99-9439184

ribulose-5-phosphate 3113573-73-2

440053

S(-)willardiine 1113573-73-2

440053

S(-)willardiine 282385-42-05143

saccharin 1

82385-42-05143

saccharin 2

91-22-56998

salicylaldehyde

69-72-7338

salicylic acid487-54-7

10253

salicylurate 1

487-54-7

10253

salicylurate 2

107-97-1

1088

sarcosine
34

CAS #
186537-58-6

PubChem
193653CompoundS-carboxymethylcysteine 2

186537-58-6

193653S-carboxymethylcysteine 1

92-61-55280460

scopoletin

76-73-3

5193

Secobarbital

469-90-916219957

sedoheptulose anhydride monohydrate

50-67-95202

serotonin 1

50-67-95202

serotonin 2138-59-08742

shikimic acid537-33-75280507

sinapyl alcohol 1

537-33-75280507

sinapyl alcohol 2534-46-3

4623424

sophorose 1

534-46-3

4623424

sophorose 2

124-20-91102

spermidine 1

124-20-91102

spermidine 2

71-44-3

1103

spermine 1

71-44-3

1103

spermine 2

111-02-4

5280370

squalene57-11-4

5281

stearic acid110-15-6

5321515

stigmasterol505-48-6

10457

suberic acid29915-38-6

1110

succinic acid111-11-5

5988

Sucrose585-18-2

439762sucrose-6-phosphate 1585-18-2

439762sucrose-6-phosphate 2

94-07-57172

synephrine 1

94-07-57172

synephrine 24423-37-4

5281953

syringetin

530-57-4

10742

syringic acid87-81-02724552

tagatose 1

87-81-02724552

tagatose 2

115-44-6

8275

Talbutal

2595-98-4

441035talose 12595-98-4

441035talose 21401-55-4

16133892

tannic acid133-37-9444305tartaric acid80-69-345

tartronic acid107-35-7

1123

taurine480-18-2

439533

taxifolin

846-50-4

5391

Temazepam

10482-56-1

17100

terpineol
35

CAS #
7365-44-8

PubChem
446188CompoundTES

53-43-06013

testosterone 1

53-43-06013

testosterone 2

646-31-1

12592

tetracosane

68-42-865553

tetrahydrocorticosterone 1

68-42-865553

tetrahydrocorticosterone 2

68-42-865553

tetrahydrocorticosterone 3

68-42-865553

tetrahydrocorticosterone 414167-59-0

26519

tetratriacontane

115-37-7

5324289

Thebaine

68-11-1

1133

thioglycolic acid7298-99-9443239threo-3-hydroxy-L-aspartate

7306-96-9

5460407

threonic acid95-43-2

439665threose 1

95-43-2

439665threose 2

50-89-55789

thymidine 1

50-89-55789

thymidine 2

365-07-1

1139

thymidine 5’-phosphate 1

365-07-1

1139

thymidine 5’-phosphate 265-71-41135

thymine89-83-86989

thymol67879-58-7

642609trans caftaric acid 1

67879-58-7

642609trans caftaric acid 2trans coutaric acid

641605trans fertaric acid

27208-80-6

12314237

trans piceid

501-36-0445154trans- resveratrol

3588-17-85356793trans,trans-muconic acid693-71-0

6161490trans-13-octadecenoic acid4206-58-0

5280802trans-3,5-dimethoxy-4-hydroxycinnamaldehyde

4436-74-2

5351896trans-3-hexenedioic acid8/2/4298

440575trans-3-hydroxy-L-proline 1

8/2/4298

440575trans-3-hydroxy-L-proline 2

8/2/4298

440575trans-3-hydroxy-L-proline 3

8/2/4298

440575trans-3-hydroxy-L-proline 451-35-4

5810

trans-4-hydroxy-L-proline 1

51-35-4

5810

trans-4-hydroxy-L-proline 2585-84-2

444212trans-aconitic acid1460-57-7

92886

trans-cyclohexane-1,2-diol

53-43-05881

trans-dehydroandrosterone 1
36

CAS #
53-43-0

PubChem
5881

Compoundtrans-dehydroandrosterone 2

106-28-5

445070trans-trans-farnesol6025-53-2

6440982trans-Zeatin-riboside

4484-88-2

122336trehalose-6-phosphate

28911-01-5

5556

Triazolam5704-04-1

79784

tricine 1

5704-04-1

79784

tricine 2

102-71-6

7618

triethanolamine

77-93-06506

triethyl citrate

535-83-1

5570

trigonelline

19253-88-4

159660trimethyllysine529-64-6

10726

tropic acid547-25-1

5460935

turanose 1

547-25-1

5460935

turanose 2

51-67-25610

tyramine

60-18-46057

tyrosine 1

60-18-46057

tyrosine 21080-06-4

70652

tyrosine methyl ester 1

1080-06-4

70652

tyrosine methyl ester 2

66-22-8

1174

uracil57-13-6

1176

urea

66-22-8

1175

uric acid 1

66-22-8

1175

uric acid 2

58-96-86029

uridine3387-36-8

6030

uridine 5’-monophosphate 1

3387-36-8

6030

uridine 5’-monophosphate 2104-98-3

1178

urocanic acid 1

104-98-3

1178

urocanic acid 2626-97-1

12298

valeramide 1

626-97-1

12298

valeramide 2626-97-1

12298

valeramide 3626-97-1

12298

valeramide 4

121-33-5

1183

vanillin

3681-93-4

5280441

vitexin 1

3681-93-4

5280441

vitexin 2

69-89-6

1188

xanthine

146-80-51189

xanthosine

298-81-7

4114

xanthotoxin 1

298-81-7

4114

xanthotoxin 259-00-75699

xanthurenic acid37

CAS #
87-99-0

PubChem
6912

Compoundxylitol

58-86-66027

xylose 1

58-86-66027

xylose 2551-84-8439204xylulose

13114-27-7

449093zeatin 1

13114-27-7

449093zeatin 2

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in diagnostic procedures. Information, descriptions, andspecifications in this publication are subject to change
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Agilent Technologies shall not be liable for errors
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or use of this material.
© Agilent Technologies, Inc., 2013
Published in the USA, October 17, 2013
5990-3311EN