G166766A Agilent Fiehn GC/MS

Metabolomics RTL Library:

Data Sheet

800 Metabolite library for more compound identification

The Agilent Fiehn GC/MS metabolomics RTL Library is the most

In this list, each entry includes the name, CAS, and PubChem numbers of the
native molecule for easier compound recognition and subsequent literature,
software, and pathway searching.
CAS # PubChem Compound
20549-47-7 443163 (-)-dihydrocarveol
20549-47-7 443163 (-)-dihydrocarveol
35323-91-2 72276 (-)-epicatechin 1
35323-91-2 72276 (-)-epicatechin 2
51028-73-0 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 3
551-16-6 11082 (+)-6-aminopenicillanic acid 4
64280-14-4 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
95-93-2 7269 1,2,4,5-tetramethylbenzene
765-87-7 13006 1,2-cyclohexanedione 1
765-87-7 13006 1,2-cyclohexanedione 2
765-87-7 13006 1,2-cyclohexanedione 3
82950-64-9 1321 1,2-didecanoylglyceride
504-02-9 10434 1,3 cyclohexanedione
504-02-9 10434 1,3 cyclohexanedione
504-02-9 10434 1,3 cyclohexanedione
0-00-0 440168 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
96-26-4 4180364 1,3-dihydroxyacetone
504-63-2 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 2

2
CAS # PubChem Compound
31519-22-9 671 1,4-dihydroxy-2-naphthoic acid
6892-68-8 439352 1,4-dithioerythritol
154-58-5 219984 1,5-anhydro-D-sorbitol
154-58-5 64960 1,5-anhydroglucitol
498-07-7 2724705 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 acid
6708561 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-alpha
35850-13-6 5280887 15-keto-prostaglandin F-2-alpha
0 122281 16-glucuronide-estriol
561-63-7 6453303 19-hydroxycholesterol
22059-21-8 535 1-aminocyclopropane-1-carboxylic acid
112-30-1 8174 1-decanol (decyl alcohol)
36653-82-4 2682 1-hexadecanol
36653-82-4 2682 1-hexadecanol, (cetyl alcohol)
86-48-6 6844 1-hydroxy-2-naphthoic acid
129-43-1 8512 1-hydroxyanthraquinone
6351-10-6 22819 1-indanol
3106-60-3 457 1-methyl nicotinamide 1
3106-60-3 457 1-methyl nicotinamide 2
15763-06-1 16219662 1-methyladenosine 1
15763-06-1 16219662 1-methyladenosine 2
616-04-6 69217 1-methylhydantoin 1
616-04-6 69217 1-methylhydantoin 2
21339-55-9 676159 1-methyl-L-tryptophan 1
21339-55-9 676159 1-methyl-L-tryptophan 2
21339-55-9 676159 1-methyl-L-tryptophan 3
143-08-8 8914 1-nonanol
112-88-9 8217 1-octadecene
111-87-5 957 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’-diphosophate
102-32-9 547 2-(3,4-dihydroxyphenyl)acetic acid

3
CAS # PubChem Compound
501-94-0 10393 2-(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
513-85-9 262 2,3-butanediol 1
513-85-9 262 2,3-butanediol 2
65161 2’,3’-dideoxyuridine
38186-71-9 5379071 2’,3-Dihydroxy-4,4’,6’-Trimethoxychalcone
6728940 2,3-Dihydroxy-4-Methoxy-4’-Ethoxybenzophenone
99-50-3 19 2,3-dihydroxybenzoic acid
1133-63-7 254 2,3-dihydroxybiphenyl
16867-04-2 28115 2,3-dihydroxypyridine
13545-04-5 11848 2,3-dimethylsuccinic acid
138-81-8 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 acid
6342-92-3 5355888 2’,5’-Dihydroxy-4-Methoxychalcone
1194-98-5 70949 2,5-dihydroxybenzaldehyde
583-93-7 865 2,6-diaminopimelic acid 1
583-93-7 865 2,6-diaminopimelic acid 2
615-58-7 11847 2,6-dibromophenol
6307-89-7 238769 2,6-Dihydroxy-4-Methoxytoluene
128-37-0 31404 2,6-ditert-butyl-4-methylphenol 1
128-37-0 31404 2,6-ditert-butyl-4-methylphenol 2
15450-76-7 97250 2,8-quinolinediol
516-72-3 121935 20-hydroxycholesterol 1
516-72-3 121935 20-hydroxycholesterol 2
566-78-9 11276 21-Acetoxypregnenolone
17954-98-2 167685 22-hydroxycholesterol
2140-46-7 65094 25-hydroxycholesterol
7568-93-6 1000 2-amino-1-phenylethanol
115-69-5 1531 2-amino-2-methyl-1,3-propanediol 1
115-69-5 1531 2-amino-2-methyl-1,3-propanediol 2
20448-79-7 115288 2-amino-2-norbornanecarboxylic acid 1
20448-79-7 115288 2-amino-2-norbornanecarboxylic acid 2
20448-79-7 115288 2-amino-2-norbornanecarboxylic acid 3
20448-79-7 115288 2-amino-2-norbornanecarboxylic acid 4

4
CAS # PubChem Compound
3177-80-8 255720 2-amino-3-methoxybenzoic acid 1
3177-80-8 255720 2-amino-3-methoxybenzoic acid 2
60-23-1 6058 2-aminoethanethiol 1
60-23-1 6058 2-aminoethanethiol 2
644-90-6 69522 2-aminooctanoic acid 1
644-90-6 69522 2-aminooctanoic acid 2
95-55-6 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 2
958-09-8 13730 2’-deoxyadenosine
93839-95-3 188955 2’-Deoxyadenosine 3’ :5’-cyclic monophosphate
653-63-4 621 2’-deoxyadenosine 5’-monophosphate 1
653-63-4 621 2’-deoxyadenosine 5’-monophosphate 2
653-63-4 621 2’-deoxyadenosine 5’-monophosphate 3
652157-52-3 637 2’-deoxycytidine
1032-65-1 13945 2’-deoxycytidine 5’-monophosphoric acid
533-67-5 5460005 2-deoxy-D-ribose 1
533-67-5 5460005 2-deoxy-D-ribose 2
961-07-9 187790 2’-deoxyguanosine
102916-66-5 25245723 2-deoxyribose 5-phosphate
951-78-0 13712 2-deoxyuridine 1
951-78-0 13712 2-deoxyuridine 2
42155-08-8 18601100 2’-Deoxyuridine 5’-monophosphate 1
42155-08-8 18601100 2’-Deoxyuridine 5’-monophosphate 2
104-76-7 7720 2-ethyl-1-hexanol
149-57-5 8697 2-ethylcaproic acid
149-57-5 8697 2-ethylhexanoic acid 1
149-57-5 8697 2-ethylhexanoic acid 2
611-14-3 11903 2-ethyltoluene
88-14-2 6919 2-furoic acid
928-94-9 5318042 2-hexen 1-ol
13419-69-7 5282707 2-hexenoic acid
5024745 2-Hydroxy-5 (6)Epoxy-Tetrahydrocaryophyllene
582-24-1 68490 2-hydroxyacetophenone 1
582-24-1 68490 2-hydroxyacetophenone 2
90-01-7 5146 2-hydroxybenzyl alcohol
90-43-7 7017 2-hydroxybiphenyl

5
CAS # PubChem Compound
565-70-8 11266 2-hydroxybutyric acid
1214-47-7 5367146 2-hydroxychalcone 1
1214-47-7 5367146 2-hydroxychalcone 2
614-60-8 637540 2-hydroxycinnamic acid
362-06-1 440623 2-hydroxyestrone 1
362-06-1 440623 2-hydroxyestrone 2
609-71-2 69114 2-hydroxynicotinic acid
614-75-5 11970 2-hydroxyphenylacetic acid
142-08-5 8871 2-hydroxypyridine
59-31-4 6038 2-hydroxyquinoline 1
59-31-4 6038 2-hydroxyquinoline 2
615-13-4 11983 2-indanone
3237-44-3 36 2-isopropylmalic acid
689-31-6 71 2-ketoadipic acid 1
689-31-6 71 2-ketoadipic acid 2
600-18-0 58 2-ketobutyric acid 1
600-18-0 58 2-ketobutyric acid 2
13022-85-0 159664 2-ketocaproic acid
4502-00-5 70 2-ketoisocaproic acid 1
4502-00-5 70 2-ketoisocaproic acid 2
342385-52-8 159793 2-keto-L-gulonic acid 1
342385-52-8 159793 2-keto-L-gulonic acid 2
5781145 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 1
3554670 2-Methylene-5-(2,5-Dioxotetrahydrofuran-3-YL)-6-OXO--10,
10-Dimethylbicyclo[7:2:0]Undeca 2
3554670 2-Methylene-5-(2,5-Dioxotetrahydrofuran-3-YL)-6-OXO--10,
10-Dimethylbicyclo[7:2:0]Undeca 3
3443-84-3 5319879 2-oleoylglycerol
2140-79-6 317398 2-O-Methyladenosine
103-81-1 7680 2-phenylacetamide 1
103-81-1 7680 2-phenylacetamide 2
103-81-1 7680 2-phenylacetamide 3
675-20-7 12665 2-piperidone 1
675-20-7 12665 2-piperidone 2
112-12-9 8163 2-undecanone 1
112-12-9 8163 2-undecanone 2

6
CAS # PubChem Compound
2734-48-7 151491 3-(1-pyrazolyl)-L-alanine
495-78-3 873 3-(2-hydroxyphenyl)propanoic acid
621-54-5 91 3-(3-hydroxyphenyl)propionic acid
306-23-0 9378 3-(4-hydroxyphenyl)lactic acid
501-97-3 10394 3-(4-hydroxyphenyl)propionic acid
4104-45-4 77743 3-(methylthio)-propylamine
59-92-2 836 3,4 dihydroxyphenylalanine (DOPA) 1
59-92-2 836 3,4 dihydroxyphenylalanine (DOPA) 2
4472-73-5 521171 3,4’,5,6,7-Pentamethoxyflavone
4000243 3,4-Didesmethyl-5-Deshydroxy-3’-Ethoxyscleroin
99-50-3 72 3,4-dihydroxybenzoic acid
14883-87-5 85782 3,4-dihydroxymandelic acid
102-32-9 547 3,4-dihydroxyphenylacetic acid
120-14-9 8419 3,4-dimethoxybenzaldehyde
2316-26-9 717531 3,4-Dimethoxycinnamic acid 1
2316-26-9 717531 3,4-Dimethoxycinnamic acid 2
82801-81-8 105039 3,4-MDEA
42542-10-9 1615 3,4-MDMA
146255-66-5 443586 3,5-dihydroxyphenylglycine 1
146255-66-5 443586 3,5-dihydroxyphenylglycine 2
530-59-6 637775 3,5-dimethoxy-4-hydroxycinnamic acid 1
530-59-6 637775 3,5-dimethoxy-4-hydroxycinnamic acid 2
128-37-0 31404 3,5-Di-tert-butyl-4-hydroxytoluene
492-00-2 5393152 3,7-Dihydroxyflavone
688664 3,7-Dimethoxyflavone
5176389 3,7-Epoxycaryophyllan-6-Ol
0 3-amino-3-(4-hydroxy-phenyl)-propionic acid 1
0 3-amino-3-(4-hydroxy-phenyl)-propionic acid 2
23279-22-3 160450 3-amino-L-tyrosine 1
23279-22-3 160450 3-amino-L-tyrosine 2
23279-22-3 160450 3-amino-L-tyrosine 3
151-18-8 1647 3-aminopropionitrile 1
151-18-8 1647 3-aminopropionitrile 2
6728949 3-beta-Hydroxy-23, 24-Bisnorchol-5-Enic acid
35608-63-0 110992 3-chloro-L-tyrosine 1
35608-63-0 110992 3-chloro-L-tyrosine 2
2922-42-1 80 3-dehydroshikimic acid 1
2922-42-1 80 3-dehydroshikimic acid 2
7057-27-4 4085802 3’-deoxyuridine 1
7057-27-4 4085802 3’-deoxyuridine 2

7
CAS # PubChem Compound
6708683 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 2
100-83-4 101 3-hydroxybenzaldehyde
620-24-6 102 3-hydroxybenzyl alcohol
588-30-7 637541 3-hydroxycinnamic acid
577-85-5 11349 3-hydroxyflavone
621-37-4 12122 3-hydroxyphenylacetic acid
503-66-2 68152 3-hydroxypropanoic acid 1
503-66-2 68152 3-hydroxypropanoic acid 2
503-66-2 68152 3-hydroxypropanoic acid 3
109-00-2 7971 3-hydroxypyridine
87-51-4 802 3-indoleacetic acid
771-51-7 351795 3-indoleacetonitrile
1821-52-9 92904 3-indolelactic acid 1
1821-52-9 92904 3-indolelactic acid 2
4385-35-7 78092 3-isochromanone
808242 3-methoxy-N-3-quinolinylbenzamide 1
808242 3-methoxy-N-3-quinolinylbenzamide 2
3715-29-5 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 3
1504-06-9 150923 3-methyloxyindole 4
621-44-3 65124 3-nitro-L-tyrosine 1
621-44-3 65124 3-nitro-L-tyrosine 2
589-98-0 11527 3-octanol
828-01-3 3848 3-phenyllactic acid
820-11-1 439183 3-phosphoglycerate
80731-10-8 439183 3-phosphoglyceric acid
462-88-4 111 3-ureidopropionate 1
462-88-4 111 3-ureidopropionate 2
462-88-4 111 3-ureidopropionate 3

8
CAS # PubChem Compound
501-94-0 10393 4-(2-hydroxyethyl)phenol (tyrosol)
364106 4,4’-Dimethoxydalbergione 1
364106 4,4’-Dimethoxydalbergione 2
446-72-0 5280961 4’,5,7-trihydroxyisoflavone
59-00-7 5699 4,8-dihydroxyquinoline-2-carboxylic acid (xanthurenic acid)
3025-96-5 18189 4-acetamidobutyric acid 1
3025-96-5 18189 4-acetamidobutyric acid 2
3233-32-7 96009 4-Acetoxyphenol 1
3233-32-7 96009 4-Acetoxyphenol 2
13022-85-0 18407 4-acetylbutyric acid 1
13022-85-0 18407 4-acetylbutyric acid 2
150-13-0 978 4-aminobenzoic acid
123-30-8 403 4-aminophenol 1
123-30-8 403 4-aminophenol 2
123-30-8 403 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
62-84-0 65542 4-androsten-7-alpha-ol-3,17-dione 1
62-84-0 65542 4-androsten-7-alpha-ol-3,17-dione 2
463-00-3 500 4-guanidinobutyric acid 1
463-00-3 500 4-guanidinobutyric acid 2
121-34-6 8468 4-hydroxy-3-methoxybenzoic acid
498-00-0 62348 4-hydroxy-3-methoxybenzyl alcohol
458-36-6 5280536 4-hydroxy-3-methoxycinnamaldehyde 1
458-36-6 5280536 4-hydroxy-3-methoxycinnamaldehyde 2
675-10-5 12663 4-hydroxy-6-methyl-2-pyrone
675-10-5 12663 4-Hydroxy-6-Methylpyran-2-One
4637-56-3 5460367 4-Hydroxyaminoquinoline-N-oxide
123-08-0 126 4-hydroxybenzaldehyde 1
123-08-0 126 4-hydroxybenzaldehyde 2
114-63-6 135 4-hydroxybenzoic acid
14191-95-8 26548 4-hydroxybenzyl cyanide
608-07-1 637542 4-hydroxycinnamic acid
6851-36-1 166768 4-hydroxymandelonitrile 1
6851-36-1 166768 4-hydroxymandelonitrile 2
156-38-7 127 4-hydroxyphenylacetic acid

9
CAS # PubChem Compound
22818-40-2 36143 4-hydroxyphenylglycine 1
22818-40-2 36143 4-hydroxyphenylglycine 2
156-39-8 979 4-hydroxyphenylpyruvic acid 1
156-39-8 979 4-hydroxyphenylpyruvic acid 2
626-64-2 12290 4-hydroxypyridine
611-36-9 69141 4-hydroxyquinoline 1
611-36-9 69141 4-hydroxyquinoline 2
492-27-3 3845 4-hydroxyquinoline-2-carboxylic acid(kynurenic acid)
122-03-2 326 4-isopropylbenzaldehyde
536-66-3 10820 4-isopropylbenzoic acid
536-60-7 325 4-isopropylbenzyl alcohol
959-23-9 641818 4’-Methoxychalcone 1
959-23-9 641818 4’-Methoxychalcone 2
959-23-9 641818 4’-Methoxychalcone 3
137-00-8 1136 4-methyl-5-thiazoleethanol
452-86-8 9958 4-methylcatechol
2107-77-9 5355836 4-Methyldaphnetin
90-33-5 5280567 4-methylumbelliferone 1
90-33-5 5280567 4-methylumbelliferone 2
14528-64-4 3505109 4-nitrocatechol
100-02-7 980 4-nitrophenol
4264-83-9 378 4-nitrophenyl phosphate
56-57-5 77341 4-nitroquinoline
56-57-5 5955 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
82-82-6 6723 4-pyridoxic acid 1
82-82-6 6723 4-pyridoxic acid 2
486-74-8 10243 4-quinolinecarboxylic acid
363-24-6 62453 4-vinylphenol 1
363-24-6 62453 4-vinylphenol 2
67-47-0 237332 5-(hydroxymethylfurfural) 1
67-47-0 237332 5-(hydroxymethylfurfural) 2
16834-13-2 86073 5,10,15,20-tetra(4-pyridyl)-21H,23H-porphine
582-60-5 675 5,6-dimethylbenzimidazole 1
582-60-5 675 5,6-dimethylbenzimidazole 2
5626-99-3 3605363 5,6-dihydro-2’-deoxyuridine 1
5626-99-3 3605363 5,6-dihydro-2’-deoxyuridine 2
5626-99-3 3605363 5,6-dihydro-2’-deoxyuridine 3

10
CAS # PubChem Compound
696-04-8 93556 5,6-dihydro-5-methyluracil 1
696-04-8 93556 5,6-dihydro-5-methyluracil 2
696-04-8 93556 5,6-dihydro-5-methyluracil 3
504-07-4 649 5,6-dihydrouracil 1
504-07-4 649 5,6-dihydrouracil 2
846-46-8 439289 5-alpha-Androstan-3,17-Dione 1
846-46-8 439289 5-alpha-Androstan-3,17-Dione 2
42366-37-0 242332 5-alpha-androstane-3-beta,17-beta-diol
0 242332 5-alpha-androstane-3-beta,17-beta-diol
80-97-7 3240 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
80-97-7 6665 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 3
660-88-8 138 5-aminovaleric acid 1
660-88-8 138 5-aminovaleric acid 2
660-88-8 138 5-aminovaleric acid 3
1229-12-5 440114 5-beta-androstane-3,17-dione
547-96-6 160520 5-beta-cholestan-3-alpha-7-alpha-12-alpha-triol 1
547-96-6 160520 5-beta-cholestan-3-alpha-7-alpha-12-alpha-triol 2
566-26-7 107722 5-cholesten-3-beta-7-alpha-diol
2457-80-9 439176 5’-deoxy-5’-(methylthio)adenosine 1
2457-80-9 439176 5’-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
54-16-0 1826 5-hydroxyindole-3-acetic acid
9/8/4350 439280 5-hydroxy-L-tryptophan 1
9/8/4350 439280 5-hydroxy-L-tryptophan 2
3471-31-6 18986 5-methoxy-3-indoleacetic acid 1
3471-31-6 18986 5-methoxy-3-indoleacetic acid 2
484-20-8 2355 5-methoxypsoralen
7084-29-9 13845047 5-methyl-3’-deoxyuridine 1
7084-29-9 13845047 5-methyl-3’-deoxyuridine 2

11
CAS # PubChem Compound
79786-40-6 676293 6,3’-Dimethoxyflavone
63046-09-3 182362 6,4’-Dihydroxyflavone
60-32-2 564 6-aminocaproic acid
7568-08-4 439746 6-deoxy-D-glucose 1
7568-08-4 439746 6-deoxy-D-glucose 2
1191-25-9 14490 6-hydroxy caporic acid
1191-25-9 14490 6-hydroxy hexanoic acid
5006-66-6 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
50-66-8 5778 6-methylmercaptopurine 1
50-66-8 5778 6-methylmercaptopurine 2
53411-70-4 91493 6-phosphogluconic acid
2196-14-7 5282073 7,4’-Dihydroxyflavone
38183-03-8 1880 7,8-Dihydroxyflavone
1086-80-2 5326566 7,8-dimethylalloxazine
566-28-9 91474 7-Oxocholesterol
1002-57-9 66085 8-aminocaprylic acid
62471-63-0 124925 8-oxo-2’-deoxyadenosine
486-25-9 10241 9-fluorenone
73-24-5 190 9H-purine-6-amine
1689-64-1 74318 9-hydroxyfluorene
484-17-3 10229 9-phenanthrenol
514-10-3 10569 abietic acid
480-44-4 5280442 Acacetin 1
480-44-4 5280442 Acacetin 2
82-86-0 6724 acenaphthenequinone 1
82-86-0 6724 acenaphthenequinone 2
82-86-0 6724 acenaphthenequinone 3
103-84-4 904 acetanilide 1
103-84-4 904 acetanilide 2
141-97-9 96 acetoacetate 1
141-97-9 96 acetoacetate 2
546-88-3 1990 acetohydroxamic acid
116-09-6 8299 acetol 1
116-09-6 8299 acetol 2
116-09-6 8299 acetol 3
116-09-6 8299 acetol 4
2478-38-8 17198 Acetosyringone 1

12
CAS # PubChem Compound
2478-38-8 17198 Acetosyringone 2
574-17-4 11321 acetylisatin 1
574-17-4 11321 acetylisatin 2
574-17-4 11321 acetylisatin 3
574-17-4 11321 acetylisatin 4
574-17-4 11321 acetylisatin 5
574-17-4 11321 acetylisatin 6
5147-00-2 189 acetyl-L-serine 1
5147-00-2 189 acetyl-L-serine 2
73-24-5 190 adenine 1
73-24-5 190 adenine 2
58-61-7 60961 adenosine
130-49-4 94136 adenosine 2’-monophosphate
60-92-4 6076 adenosine 3?,5?-cyclic monophosphate
20398-34-9 6022 adenosine 5’-diphosphate
56-65-5 5957 adenosine 5’-triphosphate
699012-36-7 41211 adenosine-3’-monophosphate
84-21-9 224 adenosine-5-monophosphate 1
84-21-9 224 adenosine-5-monophosphate 2
628-94-4 12364 adipamide 1
628-94-4 12364 adipamide 2
628-94-4 12364 adipamide 3
628-94-4 12364 adipamide 4
124-04-9 196 adipic acid
51-43-4 5816 adrenaline 1
51-43-4 5816 adrenaline 2
382-45-6 223997 adrenosterone 1
382-45-6 223997 adrenosterone 2
54965-21-8 2082 albendazole
72-48-0 6293 alizarin
97-59-6 204 allantoin 1
97-59-6 204 allantoin 2
97-59-6 204 allantoin 3
87-89-8 892 allo-inositol
328-50-7 51 alpha ketoglutaric acid
10191-41-0 2116 alpha tocophereol
2152-75-2 740 alpha-D-glucosamine 1-phosphate
2152-75-2 740 alpha-D-glucosamine phosphate
2152-75-2 740 alpha-glucosamine 1-phosphate
481-06-1 221071 alpha-santonin 1

13
CAS # PubChem Compound
481-06-1 221071 alpha-santonin 2
57-43-2 2164 Amobarbital 1
57-43-2 2164 Amobarbital 2
897-06-3 6710699 Androsta-1, 4-Dien-3, 17-Dione 1
897-06-3 6710699 Androsta-1, 4-Dien-3, 17-Dione 2
53-41-8 5879 androsterone
4303260 Anhydrobrazilic acid 1
4303260 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
506-30-9 10467 arachidic acid
497-76-7 440936 arbutin
481-05-0 65030 Artemisin 1
481-05-0 65030 Artemisin 2
133-05-1 101612 Asarinin (-)
4460-86-0 20525 Asarylaldehyde 1
4460-86-0 20525 Asarylaldehyde 2
56-84-8 5960 aspartic acid 1
56-84-8 5960 aspartic acid 2
0 4130574 asp-glu 1
0 4130574 asp-glu 2
0 4130574 asp-glu 3
0 4130574 asp-glu 4
0 4130574 asp-glu 5
2163-68-0 16553 atrazin-2-hydroxy 1
2163-68-0 16553 atrazin-2-hydroxy 2
2163-68-0 16553 atrazin-2-hydroxy 3
2163-68-0 16553 atrazin-2-hydroxy 4
2163-68-0 16553 atrazin-2-hydroxy 5
24607-05-4 3015189 Avocadyne
123-99-9 2266 azaleic acid
57-44-3 2294 barbital
112-85-6 8215 behenic acid
100-52-7 240 benzaldehyde

14
CAS # PubChem Compound
55-21-0 2331 benzamide
533-73-3 10787 benzene-1,2,4-triol
65-85-0 243 benzoic acid
119-53-9 8400 benzoin 1
119-53-9 8400 benzoin 2
123-31-9 785 benzoquinone
95-16-9 7222 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 alcohol
622-78-6 2346 benzyl isothiocyanate
3012-37-1 18170 benzyl thiocyanate
100-46-9 7504 benzylamine
884-33-3 3858 benzylsuccinic acid
107-95-9 239 Beta- alanine 1
107-95-9 239 Beta- alanine 2
45159-34-0 439742 beta-cyano-L-alanine
5996-00-9 441422 beta-gentiobiose 1
5996-00-9 441422 beta-gentiobiose 2
56-86-0 73064 beta-glutamic acid
819-83-0 2526 beta-glycerolphosphate
625-08-1 69362 beta-hydroxyisovalerate
14901-07-6 638014 beta-ionone 1
14901-07-6 638014 beta-ionone 2
123-35-3 31253 beta-myrcene
83-46-5 5321342 beta-sitosterol
22879-79-4 171548 biotin
92-52-4 7095 biphenyl
108-19-0 7913 biuret 1
108-19-0 7913 biuret 2
1812-30-2 2441 Bromazepam
97164-73-3 2479 Butabarbital
77-26-9 2481 Butalbital
3068-00-6 18302 butantriol
104-51-8 7705 butylbenzene
331-39-5 1549111 caffeic acid
58-08-2 2519 caffeine
13956-29-1 644019 Cannabidiol

15
CAS # PubChem Compound
521-35-7 2543 Cannabinol
334-48-5 2969 capric acid
124-07-2 379 caprylic acid
404-86-4 1548943 capsaicin
51-79-6 5641 carbamic acid ethyl ester (urethane)
86-74-8 6854 carbazole 1
86-74-8 6854 carbazole 2
305-84-0 9369 carnosine 1
305-84-0 9369 carnosine 2
154-23-4 9064 catechin
18829-70-4 73160 catechin
130405-40-2 6419835 catechin gallate
120-80-9 289 catechol
528-50-7 10712 cellobiose 1
528-50-7 10712 cellobiose 2
38819-01-1 439626 cellotetraose
56-75-7 5959 chloramphenicol 1
56-75-7 5959 chloramphenicol 2
327-97-9 6537496 chlorogenic acid 1
327-97-9 6537496 chlorogenic acid 2
67-97-0 5280795 cholecalciferol 1
67-97-0 5280795 cholecalciferol 2
57-88-5 304 cholesterol
1731-84-6 16213400 Cholestrol D6
480-40-0 5281607 chrysin
2041-14-7 339 ciliatine
104-55-2 637511 cinnamaldehyde 1
104-55-2 637511 cinnamaldehyde 2
140-10-3 444539 cinnamic acid
1792-81-0 92903 cis-1,2-cyclohexanediol
51268-88-3 440294 cis-1,2-dihydro-1,2-naphthalenediol
629-98-1 5354168 cis-13-Docosenol
3685-22-1 151138 cis-4-hydroxycyclohexanecarboxylic acid
498-23-7 638129 citraconic acid
498-23-7 643798 citraconic acid 1
498-23-7 643798 citraconic acid 2
498-23-7 643798 citraconic acid 3
498-23-7 643798 citraconic acid 4
498-23-7 643798 citraconic acid 5
5391-40-5 638011 citral 1

16
CAS # PubChem Compound
5391-40-5 638011 citral 2
5391-40-5 638011 citral 3
5391-40-5 638011 citral 4
6263-10-8 439766 citramalic acid
5949-29-1 311 citric acid
372-75-8 9750 citrulline 1
372-75-8 9750 citrulline 2
372-75-8 9750 citrulline 3
22316-47-8 2789 Clobazam
303-49-1 2801 clomipramine
1622-61-3 2802 Clonazepam
529-38-4 644006 Cocaethylene
50-36-2 446220 Cocaine
76-57-3 5284371 Codeine
6090-95-5 119054 conduritol epoxide 1
6090-95-5 119054 conduritol epoxide 2
458-35-5 1549095 coniferyl alcohol
601-53-6 85881 coprostan-3-one
53-06-5 222786 cortisone
60-27-5 588 Creatinine
60-92-4 6076 cyclic AMP
7665-99-8 295 cyclic GMP
108-91-8 7965 cyclohexanamine
98-89-5 7413 cyclohexanecarboxylic acid
52-52-8 2901 cycloleucine 1
52-52-8 2901 cycloleucine 2
19246-18-5 65270 cysteinylglycine 1
19246-18-5 65270 cysteinylglycine 2
19246-18-5 65270 cysteinylglycine 3
65-46-3 596 cytidine 1
65-46-3 596 cytidine 2
63-37-6 6131 cytindine-5’-monophosphate 1
63-37-6 6131 cytindine-5’-monophosphate 2
71-30-7 597 cytosine 1
71-30-7 597 cytosine 2
71-30-7 597 cytosine 3
59-23-4 206 D (+) galactose 1
59-23-4 206 D (+) galactose 2
1990-29-0 441032 D (+)altrose 1
1990-29-0 441032 D (+)altrose 2

17
CAS # PubChem Compound
6138-23-4 7427 D-(+) trehalose
10030-67-8 92817 D-(+)-melezitose
486-66-8 5281708 daidzein
923-16-0 601 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 2
51-64-9 5826 d-Amphetamine
490-83-5 835 dehydroascorbic acid 1
490-83-5 835 dehydroascorbic acid 2
490-83-5 835 dehydroascorbic acid 3
490-83-5 835 dehydroascorbic acid 4
490-83-5 835 dehydroascorbic acid 5
490-83-5 835 dehydroascorbic acid 6
6906-38-3 443650 delphinidin 3-glucoside
6906-38-3 443650 delphinidin 3-glucoside 2
6906-38-3 443650 delphinidin 3-glucoside 3
154-17-6 439268 deoxyglucose 1
154-17-6 439268 deoxyglucose 2
0 5459862 D-erythrose-4-phosphate 1
0 5459862 D-erythrose-4-phosphate 2
3646-68-2 73563 D-glucosaminic acid 1
3646-68-2 73563 D-glucosaminic acid 2
3646-68-2 73563 D-glucosaminic acid 3
3646-68-2 73563 D-glucosaminic acid 4
59-23-4 24749 D-glucose 1
59-23-4 24749 D-glucose 2
56-73-5 439958 D-glucose-6-phosphate 1
56-73-5 439958 D-glucose-6-phosphate 2
0 16217112 D-glucose-C-d7 1
0 16217112 D-glucose-C-d7 2
439-14-5 3016 Diazepam
132-64-9 568 dibenzofuran
5965-53-7 97750 diethyl oxalpropionate 1
5965-53-7 97750 diethyl oxalpropionate 2
5965-53-7 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 # PubChem Compound
5894-59-7 3294434 digalacturonic acid 3
5894-59-7 3294434 digalacturonic acid 4
527-52-6 258531 digitoxose 1
527-52-6 258531 digitoxose 2
627-82-7 42953 diglycerol 1
627-82-7 42953 diglycerol 2
627-82-7 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 107982 dihydrocapsaicin
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
79-36-0 440560 dihydrolanosterol
462-20-4 421 dihydrolipoic acid
6202-10-4 439216 dihydroorotic acid 1
6202-10-4 439216 dihydroorotic acid 2
6202-10-4 439216 dihydroorotic acid 3
521-18-6 10635 dihydrotestosterone 1
521-18-6 10635 dihydrotestosterone 2
62147-49-3 668 dihydroxyacetone phosphate 1
62147-49-3 668 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 2
20263-06-3 3857 DL-2-amino-3-phosphonopropionic acid 3
28822-73-3 91528 DL-3,4-dihydroxyphenyl glycol
10569-71-9 64956 DL-3-aminoisobutyric acid 1
10569-71-9 64956 DL-3-aminoisobutyric acid 2
55-10-7 1245 DL-4-hydroxy-3-methoxymandelic acid
7198-10-9 328 DL-4-hydroxymandelic acid
13552-09-5 3126 DL-dihydrosphingosine 1
13552-09-5 3126 DL-dihydrosphingosine 2
13552-09-5 3126 DL-dihydrosphingosine 3
56-82-6 751 DL-glyceraldehyde 1
56-82-6 751 DL-glyceraldehyde 2
93965-35-6 729 DL-glyceraldehyde 3-phosphate 1
93965-35-6 729 DL-glyceraldehyde 3-phosphate 2

19
CAS # PubChem Compound
443-79-8 791 DL-isoleucine 1
443-79-8 791 DL-isoleucine 2
6482-98-0 9378 DL-p-hydroxyphenyllactic acid
0 443239 DL-threo-beta-hydroxyaspartic acid
1114-34-7 65550 D-lyxose 1
1114-34-7 439240 D-lyxose 2
1114-34-7 65550 D-lyxose 3
1114-34-7 439240 D-lyxose 4
617-48-1 92824 D-malic acid
87-78-5 6251 D-mannitol
87-78-5 18950 D-mannose 1
87-78-5 18950 D-mannose 2
51-61-6 681 dopamine (hydroxytyramine)
81-13-0 131204 D-panthenol 1
81-13-0 131204 D-panthenol 2
469-62-5 10100 d-Propoxyphene
15673-79-7 439167 D-ribose-5-phosphate 1
15673-79-7 439167 D-ribose-5-phosphate 2
87-73-0 5460673 D-saccharic acid
50-70-4 5780 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 169019 D-threitol
479-18-5 3182 dyphylline
481-37-8 91460 Ecgonine
2091-39-6 5282805 eicosa-11,14-dienoic acid
112-95-8 8222 eicosane
10417-94-4 446284 eicosapentaenoic acid
112-79-8 637517 elaidic acid
476-66-4 5281855 ellagic acid
35323-91-2 72276 epicatechin 1
35323-91-2 72276 epicatechin 2
970-74-1 72277 epigallocatechin
989-51-5 1287 epigallocatechin gallate
105-60-2 7768 epsilon-caprolactam
57-87-4 444679 ergosterol
585-18-2 697 erythrose 4-phosphate 1
585-18-2 697 erythrose 4-phosphate 2
50-28-2 5757 estradiol

20
CAS # PubChem Compound
50-27-1 5756 estriol
53-16-7 5870 estrone 1
53-16-7 5870 estrone 2
141-43-5 700 ethanolamine
106-33-2 7800 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 4
458-24-2 3337 Fenfluramine 1
458-24-2 3337 Fenfluramine 2
1135-24-6 445858 ferulic acid
487-26-3 10251 flavanone 1
487-26-3 10251 flavanone 2
525-82-6 10680 flavone
487-26-3 10251 flavonone 1
487-26-3 10251 flavonone 2
1622-62-4 3380 Flunitrazepam
86-73-7 6853 fluorene
17617-23-1 3393 Flurazepam
57-48-7 5984 fructose 1
57-48-7 5984 fructose 2
488-69-7 10267 fructose-1,6-diphosphate 1
488-69-7 10267 fructose-1,6-diphosphate 2
17013-01-3 444972 fumaric acid
3687-64-7 439451 galactinol 1
3687-64-7 439451 galactinol 2
608-66-2 11850 galactitol
13382-27-9 128869 galactonic acid 1
13382-27-9 128869 galactonic 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 5
14982-50-4 439215 galacturonic acid 1
14982-50-4 445929 galacturonic acid 1
14982-50-4 439215 galacturonic acid 2
14982-50-4 445929 galacturonic acid 2

21
CAS # PubChem Compound
149-91-7 370 gallic acid
3371-27-5 9882981 gallocatechin
56-12-2 119 gamma-aminobutyric acid (GABA)
490-79-9 3469 gentisic acid
459-80-3 5275520 geranic acid
106-24-1 637566 geraniol 1
106-24-1 637566 geraniol 2
10094-62-9 101713 glucoheptonic acid 1
10094-62-9 101713 glucoheptonic acid 2
10094-62-9 101713 glucoheptonic acid 3
526-95-4 604 gluconic acid 1
526-95-4 604 gluconic acid 2
90-80-2 736 gluconic acid lactone 1
90-80-2 736 gluconic acid lactone 2
90-80-2 736 gluconic acid lactone 3
6556-12-3 16213610 glucuronic acid 1
6556-12-3 16213610 glucuronic acid 2
6556-12-3 16213610 glucuronic acid 3
6556-12-3 16213610 glucuronic acid 4
32449-92-6 439782 glucuronolactone 1
32449-92-6 439782 glucuronolactone 2
32449-92-6 439782 glucuronolactone 3
628-48-8 5280498 glutaconic acid 1
628-48-8 5280498 glutaconic acid 2
110-94-1 743 glutaric acid
473-81-4 439194 glyceric acid
56-81-5 753 glycerol
34363-28-5 754 glycerol 1-phosphate
56-40-6 750 glycine
106-57-0 7817 glycine anhydride 1
106-57-0 7817 glycine anhydride 2
5680-79-5 69221 glycine methyl ester
4896-77-9 2723970 glycine-d5 deuterated
79-14-1 757 glycolic acid
658-79-7 92829 glycyl-L-tyrosine 1
658-79-7 92829 glycyl-L-tyrosine 2
704-15-4 79101 glycylproline
0 194988 glycyl-tyrosyl-alanine 1
0 194988 glycyl-tyrosyl-alanine 2

22
CAS # PubChem Compound
0 194988 glycyl-tyrosyl-alanine 3
0 194988 glycyl-tyrosyl-alanine 4
298-12-4 760 glyoxylic acid
704-15-4 79101 gly-pro
90-05-1 460 guaiacol
352-97-6 763 guanidinoacetic acid 1
352-97-6 763 guanidinoacetic acid 2
353-09-3 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 2
5550-12-9 6804 guanosine-5’-monophosphate
6589-55-5 913 halostachine 1
6589-55-5 913 halostachine 2
593-49-7 11636 heptacosane
506-12-7 10465 heptadecanoic acid
111-14-8 8094 heptanoic acid
41001-90-5 3593 hesperetin 1
41001-90-5 3593 hesperetin 2
41001-90-5 3593 hesperetin 3
118-74-1 8370 hexachlorobenzene
629-73-2 12395 hexadecene
142-62-1 8892 hexanoic acid
56-29-1 3608 Hexobarbital
495-69-2 464 hippuric acid 1
495-69-2 464 hippuric acid 2
451-13-8 780 homogentisic acid
306-08-1 1738 homovanillic acid (HVA)
501-52-0 107 hydrocinnamic acid
466-99-9 5284570 Hydromorphone 1
466-99-9 5284570 Hydromorphone 2
123-31-9 785 hydroquinone
127-07-1 3657 hydroxyurea
101-31-5 3661 hyoscyamine (atropine)
300-84-5 107812 hypotaurine
68-94-0 790 hypoxanthine

23
CAS # PubChem Compound
68-94-0 790 hypoxanthine 1
68-94-0 790 hypoxanthine 2
142-73-4 8897 iminodiacetic acid 1
142-73-4 8897 iminodiacetic acid 2
830-96-6 3744 indole 3-propionic acid 1
830-96-6 3744 indole 3-propionic acid 2
879-37-8 397 indole-3-acetamide 1
879-37-8 397 indole-3-acetamide 2
879-37-8 397 indole-3-acetamide 3
487-89-8 10256 indole-3-carbaldehyde 1
487-89-8 10256 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
392-12-1 803 indole-3-pyruvic acid
830-96-6 3744 indolepropionic acid
58-63-9 6021 inosine
131-99-7 797 inosine 5’-monophosphate
1637-73-6 1198 isocitric acid
499-40-1 439193 isomaltose 1
499-40-1 439193 isomaltose 2
367-93-1 656894 isopropyl beta-D-1-thiogalactopyranoside
21637-25-2 5280804 isoquercitrin 1
21637-25-2 5280804 isoquercitrin 2
5041-82-7 5318644 isorhamnetin-3--glucoside
529-69-1 10729 isoxanthopterin
97-65-4 811 itaconic acid
481-39-0 3806 juglone
520-18-3 5280863 kaempferol 1
520-18-3 5280863 kaempferol 2
470-69-9 440080 kestose
3615-56-3 1101 L- sorbose 1
3615-56-3 1101 L- sorbose 2
2438-80-4 17106 L-(-)-fucose 1
2438-80-4 17106 L-(-)-fucose 2
79-33-4 107689 L-(+) lactic acid
2043-43-8 94220 lactamide 1
2043-43-8 94220 lactamide 2
96-82-2 91476 lactitol

24
CAS # PubChem Compound
96-82-2 16219560 lactobionic acid 1
96-82-2 16219560 lactobionic acid 2
96-82-2 16219560 lactobionic acid 3
63-42-3 84571 lactose 1
63-42-3 84571 lactose 2
4618-18-2 11333 lactulose 1
4618-18-2 11333 lactulose 2
4618-18-2 11333 lactulose 3
56-41-7 5950 L-alanine 1
56-41-7 5950 L-alanine 2
225101-69-9 12205373 L-alanine-2,3,3,3-d4
28954-12-3 99289 L-allothreonine 1
28954-12-3 99289 L-allothreonine 2
79-36-0 246983 lanosterol
53472-37-0 5282154 laricitrin
50-81-7 5785 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 5
70-47-3 236 L-asparagine 1
70-47-3 236 L-asparagine 2
70-47-3 16217724 L-asparagine-15N2,d8 1
70-47-3 16217724 L-asparagine-15N2,d8 2
70-47-3 16217724 L-asparagine-15N2,d8 3
143-07-7 3893 lauric acid
543-38-4 275 L-canavanine 1
543-38-4 275 L-canavanine 2
541-15-1 10918 L-carnitine 1
541-15-1 10918 L-carnitine 2
498-40-8 72886 L-cysteic acid
52-90-4 594 L-cysteine 1
52-90-4 594 L-cysteine 2
56-89-3 67678 L-cystine 1
56-89-3 67678 L-cystine 2
56-89-3 67678 L-cystine 3
16096-97-2 439196 L-dithiothreitol 1
16096-97-2 439196 L-dithiothreitol 2
57-92-7 6047 L-DOPA 1

25
CAS # PubChem Compound
57-92-7 6047 L-DOPA 2
7158-70-5 165577 leucrose
14769-73-4 26879 levamisole
1128-23-0 608 L-galactono-gamma-lactone 1
1128-23-0 608 L-galactono-gamma-lactone 2
56-86-0 33032 L-glutamic acid 1
56-86-0 33032 L-glutamic acid 2
56-86-0 33032 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 2
0 L-glutamic acid-2,3,3,4,4-d5 3 (dehydrated)
56-85-9 738 L-glutamine 1
56-85-9 738 L-glutamine 2
56-85-9 738 L-glutamine 3
70-18-8 124886 L-glutathione reduced
1128-23-0 439373 L-gulonic acid gamma-lactone
5934-29-2 6274 L-histidine 1
5934-29-2 6274 L-histidine 2
5934-29-2 6274 L-histidine 3
626-72-2 439579 L-homocystine 1
626-72-2 439579 L-homocystine 2
626-72-2 439579 L-homocystine 3
672-15-1 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 440917 limonene
1180-71-8 16219587 limonin
60-33-3 5280450 linoleic acid
3206-73-3 863 lipoamide 1
3206-73-3 863 lipoamide 2
3206-73-3 863 lipoamide 3
578-86-9 1889 liquiritigenin 1
578-86-9 1889 liquiritigenin 2
578-86-9 1889 liquiritigenin 3
2922-83-0 161166 L-kynurenine 1
2922-83-0 161166 L-kynurenine 2
61-90-5 6106 L-leucine 1
61-90-5 6106 L-leucine 2
56-87-1 5962 L-lysine 1

26
CAS # PubChem Compound
56-87-1 5962 L-lysine 2
3128-06-1 26447 L-menthone
63-68-3 6137 L-methionine 1
63-68-3 6137 L-methionine 2
3226-65-1 158980 L-methionine sulfoxide 1
3226-65-1 158980 L-methionine sulfoxide 2
3226-65-1 158980 L-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
70-26-8 6262 L-ornithine 1
70-26-8 6262 L-ornithine 2
63585-09-1 13000987 L-phenylalanine-phenyl-d5-2,3,3-d3 1
63585-09-1 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
98-79-3 7405 L-pyroglutamic acid
56-45-1 5951 L-serine 1
56-45-1 5951 L-serine 2
3081-61-6 228398 L-theanine 1
3081-61-6 228398 L-theanine 2
72-19-5 6288 L-threonine 1
72-19-5 6288 L-threonine 2
73-22-3 6305 L-tryptophan 1
73-22-3 6305 L-tryptophan 2
60-18-4 6057 L-tyrosine 1
60-18-4 6057 L-tyrosine 2
0 16213445 L-tyrosine-3,3-d2 1
0 16213445 L-tyrosine-3,3-d2 2
487-21-8 10250 lumazine
72-18-4 6287 L-valine 1
72-18-4 6287 L-valine 2
557-24-4 5280451 maleamic acid 1
557-24-4 5280451 maleamic acid 2
557-24-4 5280451 maleamic acid 3

27
CAS # PubChem Compound
110-16-7 444266 maleic acid
108-13-4 7911 malonamide 1
108-13-4 7911 malonamide 2
108-13-4 7911 malonamide 3
141-82-2 867 malonic acid 1
141-82-2 867 malonic acid 2
585-88-6 16217663 maltitol
69-79-4 6255 maltose 2
69-79-4 6255 maltose 1
32860-62-1 3625615 maltotriitol
1109-28-0 192826 maltotriose 1
1109-28-0 192826 maltotriose 2
7228-78-6 443652 malvidin-3-glucoside
17199-29-0 439616 mandelic acid
532-28-5 10758 mandelonitrile 1
532-28-5 10758 mandelonitrile 2
108-39-4 342 m-cresol
306-08-1 896 melatonin 1
306-08-1 896 melatonin 2
306-08-1 896 melatonin 3
306-08-1 896 melatonin 4
10030-67-8 92817 melezitose
66009-10-7 440658 melibiose 1
66009-10-7 440658 melibiose 2
115-38-8 8271 Mephobarbital
537-46-2 10836 Methamphetamine 1
537-46-2 10836 Methamphetamine 2
76-99-3 4095 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 Caprylate
103-26-4 637520 methyl 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 # PubChem Compound
111-82-0 Methyl Laurate
2442-49-1 Methyl Linocerate
301-00-8 9316 methyl linolenate
124-10-7 Methyl Myristate
55682-92-3 Methyl Octacosanoate
112-62-9 5364509 methyl oleate
112-39-0 Methyl Palmitate
1120-25-8 643801 methyl palmitoleate
60-11-7 6053 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 4
1211-29-6 62388 methyljasmonate 5
1211-29-6 62388 methyljasmonate 6
516-05-2 487 methylmalonic acid
595-98-2 136386 methyltartronic acid
125-64-4 4162 Methyprylon
4376-20-9 20393 mono(2-ethylhexyl)phthalate
57-27-2 5288826 Morphine
99-04-7 7418 m-toluic acid
526-99-8 3037582 mucic acid
87-89-8 892 myo-inositol
529-44-2 5281672 myricetin
544-63-8 11005 myristic acid
60658-41-5 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
93-62-9 7152 N-(2-hydroxyethyl)iminodiacetic acid 1
93-62-9 7152 N-(2-hydroxyethyl)iminodiacetic acid 2
2875-41-4 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 2
65005-57-4 123831 N,N-dimethylarginine
1118-68-9 673 N,N-dimethylglycine
24940-57-6 440274 N,N-dimethyl-L-histidine
53-96-3 5897 N-2-fluorenylacetamide 1

29
CAS # PubChem Compound
53-96-3 5897 N-2-fluorenylacetamide 2
1210-83-9 903 N-acetyl-5-hydroxytryptamine 1
1210-83-9 903 N-acetyl-5-hydroxytryptamine 2
1210-83-9 903 N-acetyl-5-hydroxytryptamine 3
7512-17-6 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 2
2280-01-5 439917 N-acetyl-D-tryptophan 1
2280-01-5 439917 N-acetyl-D-tryptophan 2
1/5/2280 439917 N-acetyl-D-tryptophan 3
997-55-7 65065 N-acetyl-L-aspartic acid 1
997-55-7 65065 N-acetyl-L-aspartic acid 2
616-91-1 12035 N-acetyl-L-cysteine 1
616-91-1 12035 N-acetyl-L-cysteine 2
1188-37-0 70914 N-acetyl-L-glutamic acid 1
1188-37-0 70914 N-acetyl-L-glutamic acid 2
1188-37-0 70914 N-acetyl-L-glutamic acid 3
2497-02-1 273260 N-acetyl-L-histidine 1
2497-02-1 273260 N-acetyl-L-histidine 2
1188-21-2 1995 N-acetyl-L-leucine
2018-61-3 74839 N-acetyl-L-phenylalanine 1
0 439232 N-acetyl-ornithine 1
0 439232 N-acetyl-ornithine 2
1946-82-3 92907 N-alpha-acetyl-L-lysine 1
1946-82-3 92907 N-alpha-acetyl-L-lysine 2
91-20-3 931 naphthalene
10236-47-2 25075 naringin
1138-80-3 14349 N-benzyloxycarbonylglycine
1188-38-1 3679006 N-carbamyl-L-glutamic acid 1
1188-38-1 3679006 N-carbamyl-L-glutamic acid 2
1188-38-1 3679006 N-carbamyl-L-glutamic acid 3
1188-38-1 3679006 N-carbamyl-L-glutamic acid 4
1188-38-1 3679006 N-carbamyl-L-glutamic acid 5
766-93-8 13017 N-cyclohexylformamide
13241-33-3 442439 neohesperidin
141-12-8 1549026 neryl acetate 1
141-12-8 1549026 neryl acetate 2
627-01-0 316542 N-ethylglycine 1
627-01-0 316542 N-ethylglycine 2

30
CAS # PubChem Compound
4289-98-9 911 N-formyl-L-methionine 1
4289-98-9 911 N-formyl-L-methionine 2
52450-38-1 171161 N-gamma-acetyl-N-2-formyl-5-methoxykynurenamine 1
52450-38-1 171161 N-gamma-acetyl-N-2-formyl-5-methoxykynurenamine 2
52450-38-1 171161 N-gamma-acetyl-N-2-formyl-5-methoxykynurenamine 3
98-92-0 936 nicotinamide 1
98-92-0 936 nicotinamide 2
59-67-6 938 nicotinic acid
583-08-4 68499 nicotinoylglycine
146-22-5 4506 Nitrazepam
100-61-8 5288725 N-methylalanine
119-68-6 67069 N-methylanthranilic acid 1
119-68-6 67069 N-methylanthranilic acid 2
6753-62-4 268779 N-methyl-DL-glutamic acid 1
6753-62-4 268779 N-methyl-DL-glutamic acid 2
6753-62-4 268779 N-methyl-DL-glutamic acid 3
6753-62-4 268779 N-methylglutamic acid 1
6753-62-4 268779 N-methylglutamic acid 2
6753-62-4 268779 N-methylglutamic acid 3
6753-62-4 268779 N-methylglutamic acid 4
673-49-4 69602 N-omega-acetylhistamine 1
673-49-4 69602 N-omega-acetylhistamine 2
630-03-5 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
50-78-2 2244 O-acetylsalicylic acid
16652-64-5 725701 O-benzyl-L-tyrosine 1
16652-64-5 725701 O-benzyl-L-tyrosine 2
34522-32-2 108172 octopine 1
34522-32-2 108172 octopine 2
112-80-1 445639 oleic acid
1071-23-4 1015 O-phosphocolamine
407-41-0 68841 O-phospho-L-serine 1
407-41-0 68841 O-phospho-L-serine 2
407-41-0 68841 O-phospho-L-serine 3
407-41-0 68841 O-phospho-L-serine 4
1114-81-4 3246323 O-phospho-L-threonine 1
1114-81-4 3246323 O-phospho-L-threonine 2

31
CAS # PubChem Compound
504-15-4 10436 orcinol
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
328-42-7 970 oxalacetic acid
144-62-7 971 oxalic acid
604-75-1 4616 Oxazepam 1
604-75-1 4616 Oxazepam 2
76-41-5 5284604 Oxymorphone 1
76-41-5 5284604 Oxymorphone 2
79-57-2 5280972 oxytetracycline
585-88-6 3034828 palatinitol 1
64519-82-0 3034828 palatinitol 2
13718-94-2 439559 palatinose
64519-82-0 985 palmitic acid
373-49-9 445638 palmitoleic acid
100-09-4 7478 p-anisic acid
599-04-2 989 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
95-48-7 2879 p-cresol
99-87-6 7463 p-cymene
112-05-0 8158 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 2
85-01-8 995 phenanthrene
77-10-1 6468 Phencyclidine
21784-30-5 12460 Phendimetrazine 1
21784-30-5 12460 Phendimetrazine 2
64-04-0 1001 Phenethylamine
134-49-6 4762 Phenmetrazine

32
CAS # PubChem Compound
50-06-6 4763 Phenobarbital
122-09-8 4771 Phentermine 1
122-09-8 4771 Phentermine 2
122-78-1 998 phenylacetaldehyde 1
122-78-1 998 phenylacetaldehyde 2
63-91-2 994 Phenylalanine 1
63-91-2 994 Phenylalanine 2
1464-44-4 65080 phenyl-beta-glucopyranoside
60-12-8 6054 phenylethyl alcohol
64-04-0 1001 phenylethylamine
701-64-4 12793 phenylphosphoric acid
154-41-6 441457 Phenylpropanolamine
156-06-9 997 phenylpyruvate
60-82-2 4788 phloretin
3555-86-0 77093 phlorobenzophenone 1
3555-86-0 77093 phlorobenzophenone 2
108-73-6 359 phloroglucinol
138-08-9 1005 phosphoenolpyruvic acid
95648-83-2 529 phosphoglycolic acid
26016-99-9 3417 phosphonomycin
7664-38-2 1004 phosphoric acid
88-99-3 1017 phthalic acid
14721-66-5 26840 phytanic acid
7541-49-3 5366244 phytol 1
7541-49-3 6430833 phytol 1
7541-49-3 5366244 phytol 2
7541-49-3 6430833 phytol 2
554-62-1 122121 phytosphingosine 1
554-62-1 122121 phytosphingosine 2
10083-24-6 667639 piceatannol
98-98-6 1018 picolonic acid
111-16-0 385 pimelic acid
535-75-1 439227 pipecolic acid 1
535-75-1 439227 pipecolic acid 2
94-62-2 638024 piperine 1
94-62-2 638024 piperine 2
681295-24-9 66868 porphine 1
681295-24-9 66868 porphine 2
487-90-1 1021 porphobilinogen
2955-38-6 4890 Prazepam

33
CAS # PubChem Compound
2078-54-8 4943 propofol
9925625 propofol hemisuccinate
552-59-0 5281804 prunetin
551-68-8 90008 psicose 1
551-68-8 90008 psicose 2
6192-52-5 6101 p-toluenesulfonic acid
550-33-4 68368 purine riboside
110-60-1 1045 putrescine
499-83-2 10367 pyridine-2,6-dicarboxylic acid
41468-25-1 1051 pyridoxal 5’-phosphate 1
41468-25-1 1051 pyridoxal 5’-phosphate 2
41468-25-1 1051 pyridoxal 5’-phosphate 3
65-23-6 1054 pyridoxine
87-66-1 1057 pyrogallol
9/3/2466 1023 pyrophosphate
634-97-9 12473 pyrrole -2-carboxylic acid
127-17-3 1060 pyruvic acid
93-10-7 7124 quinaldinic acid
77-95-2 6508 quinic acid
89-00-9 1066 quinolinic acid
17629-30-0 439242 Raffinose
108-46-3 5054 resorcinol
501-36-0 445154 resveratrol
302-79-4 444795 retinoic acid
3615-41-6 220001 rhamnose 1
3615-41-6 220001 rhamnose 2
488-81-3 827 ribitol
5336-08-3 111064 ribonic acid-gamma-lactone 1
5336-08-3 111064 ribonic acid-gamma-lactone 2
24259-59-4 993 ribose
108321-99-9 439184 ribulose-5-phosphate 3
113573-73-2 440053 S(-)willardiine 1
113573-73-2 440053 S(-)willardiine 2
82385-42-0 5143 saccharin 1
82385-42-0 5143 saccharin 2
91-22-5 6998 salicylaldehyde
69-72-7 338 salicylic acid
487-54-7 10253 salicylurate 1
487-54-7 10253 salicylurate 2
107-97-1 1088 sarcosine

34
CAS # PubChem Compound
186537-58-6 193653 S-carboxymethylcysteine 2
186537-58-6 193653 S-carboxymethylcysteine 1
92-61-5 5280460 scopoletin
76-73-3 5193 Secobarbital
469-90-9 16219957 sedoheptulose anhydride monohydrate
50-67-9 5202 serotonin 1
50-67-9 5202 serotonin 2
138-59-0 8742 shikimic acid
537-33-7 5280507 sinapyl alcohol 1
537-33-7 5280507 sinapyl alcohol 2
534-46-3 4623424 sophorose 1
534-46-3 4623424 sophorose 2
124-20-9 1102 spermidine 1
124-20-9 1102 spermidine 2
71-44-3 1103 spermine 1
71-44-3 1103 spermine 2
111-02-4 5280370 squalene
57-11-4 5281 stearic acid
110-15-6 5321515 stigmasterol
505-48-6 10457 suberic acid
29915-38-6 1110 succinic acid
111-11-5 5988 Sucrose
585-18-2 439762 sucrose-6-phosphate 1
585-18-2 439762 sucrose-6-phosphate 2
94-07-5 7172 synephrine 1
94-07-5 7172 synephrine 2
4423-37-4 5281953 syringetin
530-57-4 10742 syringic acid
87-81-0 2724552 tagatose 1
87-81-0 2724552 tagatose 2
115-44-6 8275 Talbutal
2595-98-4 441035 talose 1
2595-98-4 441035 talose 2
1401-55-4 16133892 tannic acid
133-37-9 444305 tartaric acid
80-69-3 45 tartronic acid
107-35-7 1123 taurine
480-18-2 439533 taxifolin
846-50-4 5391 Temazepam
10482-56-1 17100 terpineol

35
CAS # PubChem Compound
7365-44-8 446188 TES
53-43-0 6013 testosterone 1
53-43-0 6013 testosterone 2
646-31-1 12592 tetracosane
68-42-8 65553 tetrahydrocorticosterone 1
68-42-8 65553 tetrahydrocorticosterone 2
68-42-8 65553 tetrahydrocorticosterone 3
68-42-8 65553 tetrahydrocorticosterone 4
14167-59-0 26519 tetratriacontane
115-37-7 5324289 Thebaine
68-11-1 1133 thioglycolic acid
7298-99-9 443239 threo-3-hydroxy-L-aspartate
7306-96-9 5460407 threonic acid
95-43-2 439665 threose 1
95-43-2 439665 threose 2
50-89-5 5789 thymidine 1
50-89-5 5789 thymidine 2
365-07-1 1139 thymidine 5’-phosphate 1
365-07-1 1139 thymidine 5’-phosphate 2
65-71-4 1135 thymine
89-83-8 6989 thymol
67879-58-7 642609 trans caftaric acid 1
67879-58-7 642609 trans caftaric acid 2
trans coutaric acid
641605 trans fertaric acid
27208-80-6 12314237 trans piceid
501-36-0 445154 trans- resveratrol
3588-17-8 5356793 trans,trans-muconic acid
693-71-0 6161490 trans-13-octadecenoic acid
4206-58-0 5280802 trans-3,5-dimethoxy-4-hydroxycinnamaldehyde
4436-74-2 5351896 trans-3-hexenedioic acid
8/2/4298 440575 trans-3-hydroxy-L-proline 1
8/2/4298 440575 trans-3-hydroxy-L-proline 2
8/2/4298 440575 trans-3-hydroxy-L-proline 3
8/2/4298 440575 trans-3-hydroxy-L-proline 4
51-35-4 5810 trans-4-hydroxy-L-proline 1
51-35-4 5810 trans-4-hydroxy-L-proline 2
585-84-2 444212 trans-aconitic acid
1460-57-7 92886 trans-cyclohexane-1,2-diol
53-43-0 5881 trans-dehydroandrosterone 1

36
CAS # PubChem Compound
53-43-0 5881 trans-dehydroandrosterone 2
106-28-5 445070 trans-trans-farnesol
6025-53-2 6440982 trans-Zeatin-riboside
4484-88-2 122336 trehalose-6-phosphate
28911-01-5 5556 Triazolam
5704-04-1 79784 tricine 1
5704-04-1 79784 tricine 2
102-71-6 7618 triethanolamine
77-93-0 6506 triethyl citrate
535-83-1 5570 trigonelline
19253-88-4 159660 trimethyllysine
529-64-6 10726 tropic acid
547-25-1 5460935 turanose 1
547-25-1 5460935 turanose 2
51-67-2 5610 tyramine
60-18-4 6057 tyrosine 1
60-18-4 6057 tyrosine 2
1080-06-4 70652 tyrosine methyl ester 1
1080-06-4 70652 tyrosine methyl ester 2
66-22-8 1174 uracil
57-13-6 1176 urea
66-22-8 1175 uric acid 1
66-22-8 1175 uric acid 2
58-96-8 6029 uridine
3387-36-8 6030 uridine 5’-monophosphate 1
3387-36-8 6030 uridine 5’-monophosphate 2
104-98-3 1178 urocanic acid 1
104-98-3 1178 urocanic acid 2
626-97-1 12298 valeramide 1
626-97-1 12298 valeramide 2
626-97-1 12298 valeramide 3
626-97-1 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
146-80-5 1189 xanthosine
298-81-7 4114 xanthotoxin 1
298-81-7 4114 xanthotoxin 2
59-00-7 5699 xanthurenic acid

37
CAS # PubChem Compound
87-99-0 6912 xylitol
58-86-6 6027 xylose 1
58-86-6 6027 xylose 2
551-84-8 439204 xylulose
13114-27-7 449093 zeatin 1
13114-27-7 449093 zeatin 2

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© Agilent Technologies, Inc., 2013
Published in the USA, October 17, 2013
5990-3311EN