Skip to content

Metabolomics Fiehn Lab

Sections
Personal tools
You are here: Home » Metabolite GC/MS library
« May 2008 »
Su Mo Tu We Th Fr Sa
        1 2 3
4 5 6 7 8 9 10
11 12 13 14 15 16 17
18 19 20 21 22 23 24
25 26 27 28 29 30 31
Upcoming Events
56th ASMS Conference on Mass Spectrometry and Allied Topics
Denver, CO, Colorado Convention Center,
2008-06-01
 

Metabolites in the GC/MS Fiehn library

Document Actions
Running # Picture FiehnLib ID library name PubChem ID CAS Fiehn RI Synonyms InChIKey PUBCHEM Smiles
#1 1 N-acetyl-L-aspartic acid 1 CID: 65065 997-55-7 547922 N-ACETYL-L-ASPARTIC ACID InChIKey=OTCCIMWXFLJLIA-UHFFFAOYAF [H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])[H])C(=O)O[H]
#2 2 N-acetyl-L-aspartic acid TMS3 CID: 65065 997-55-7 550298 N-ACETYL-L-ASPARTIC ACID InChIKey=OTCCIMWXFLJLIA-UHFFFAOYAF [H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])[H])C(=O)O[H]
#3 3 N-acetyl-L-glutamic acid major TMS3 CID: 70912 1188-37-0 592501 N-ACETYL-L-LEUCINE InChIKey=WXNXCEHXYPACJF-UHFFFAOYAT [H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
#4 4 N-acetyl-L-glutamic acid TMS2 CID: 70912 1188-37-0 605633 N-ACETYL-L-LEUCINE InChIKey=WXNXCEHXYPACJF-UHFFFAOYAT [H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
#5 5 N-acetyl-L-glutamic acid minor TMS1 CID: 70912 1188-37-0 480143 N-ACETYL-L-LEUCINE InChIKey=WXNXCEHXYPACJF-UHFFFAOYAT [H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
#6 6 N-acetyl-L-leucine major TMS2 CID: 70912 1188-21-2 441406 N-ACETYL-L-LEUCINE InChIKey=WXNXCEHXYPACJF-UHFFFAOYAT [H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
#7 7 N-acetyl-L-leucine minor TMS3 CID: 70912 1188-21-2 430475 N-ACETYL-L-LEUCINE InChIKey=WXNXCEHXYPACJF-UHFFFAOYAT [H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
#8 8 N-acetyl-L-lysine TMS2 CID: 92832 692-04-6 671845 N-EPSILON-ACETYL-L-LYSINE InChIKey=DTERQYGMUDWYAZ-UHFFFAOYAS [H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H]
#9 9 N-acetyl-L-lysine TMS2 CID: 92832 692-04-6 652203 N-EPSILON-ACETYL-L-LYSINE InChIKey=DTERQYGMUDWYAZ-UHFFFAOYAS [H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H]
#10 10 N-acetyl-L-ornithine TMS3 CID: 907 6205-08-9 684414 AC-ORN-OH InChIKey=JRLGPAXAGHMNOL-UHFFFAOYAB [H]OC(=O)C([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
#11 11 N-acetyl-L-ornithine TMS2 CID: 907 6205-08-9 696443 AC-ORN-OH InChIKey=JRLGPAXAGHMNOL-UHFFFAOYAB [H]OC(=O)C([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
#12 12 N-acetyl-L-ornithine minor TMS1 CID: 907 6205-08-9 570257 AC-ORN-OH InChIKey=JRLGPAXAGHMNOL-UHFFFAOYAB [H]OC(=O)C([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
#13 13 N-acetyl-L-phenylalanine TMS3 CID: 74839 2018-61-3 611794 N-ACETYL-L-PHENYLALANINE InChIKey=CBQJSKKFNMDLON-UHFFFAOYAG [H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
#14 14 N-acetyl-L-phenylalanine TMS2 CID: 74839 2018-61-3 623098 N-ACETYL-L-PHENYLALANINE InChIKey=CBQJSKKFNMDLON-UHFFFAOYAG [H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
#15 15 N-acetyl-L-phenylalanine minor TMS1 CID: 74839 2018-61-3 547583 N-ACETYL-L-PHENYLALANINE InChIKey=CBQJSKKFNMDLON-UHFFFAOYAG [H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
#16 16 Albendazole 2 CID: 2082 54965-21-8 846010 ALBENDAZOLE InChIKey=HXHWSAZORRCQMX-UHFFFAOYAA [H]N(C(=O)OC([H])([H])[H])C1=NC2=C(N1[H])C([H])=C(SC([H])([H])C([H])([H])C([H])([H])[H])C([H])=C2[H]
#17 17 albendazole 1 CID: 2082 54965-21-8 621947 ALBENDAZOLE InChIKey=HXHWSAZORRCQMX-UHFFFAOYAA [H]N(C(=O)OC([H])([H])[H])C1=NC2=C(N1[H])C([H])=C(SC([H])([H])C([H])([H])C([H])([H])[H])C([H])=C2[H]
#18 18 L-allothreonine CID: 99289 28954-12-3 412246 L-ALLOTHREONINE InChIKey=AYFVYJQAPQTCCC-UHFFFAOYAG [H]OC(=O)[C@@]([H])(N([H])[H])[C@@]([H])(O[H])C([H])([H])[H]
#19 19 L-allothronine minor TMS2 CID: 99289 28954-12-3 359083 L-ALLOTHREONINE InChIKey=AYFVYJQAPQTCCC-UHFFFAOYAG [H]OC(=O)[C@@]([H])(N([H])[H])[C@@]([H])(O[H])C([H])([H])[H]
#20 20 1-aminocyclopropanecarboxylic acid CID: 535 22059-21-8 311449 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID InChIKey=PAJPWUMXBYXFCZ-UHFFFAOYAF [H]OC(=O)C1(N([H])[H])C([H])([H])C1([H])[H]
#21 21 3-amino-3-(4-hydroxy-phenyl)-propionic acid major CID: 1153 6049-54-3 657482 3-AMINO-3-(4-HYDROXYPHENYL)PROPANOIC ACID InChIKey=OUYCCCASQSFEME-UHFFFAOYAI [H]OC(=O)C([H])(N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
#22 22 3-amino-3-(4-hydroxy-phenyl)-propionic acid minor CID: 1153 6049-54-3 645095 3-AMINO-3-(4-HYDROXYPHENYL)PROPANOIC ACID InChIKey=OUYCCCASQSFEME-UHFFFAOYAI [H]OC(=O)C([H])(N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
#23 24 cis-androsterone major CID: 225 53-41-8 897637 ANDROSTERONE InChIKey=QGXBDMJGAMFCBF-UHFFFAOYAM [H]OC1([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])(C([H])([H])C([H])([H])C3([H])C4([H])C([H])([H])C([H])([H])C(=O)C4(C([H])([H])[H])C([H])([H])C([H])([H])C23[H])C1([H])[H]
#24 25 cis-androsterone minor CID: 225 53-41-8 909817 ANDROSTERONE InChIKey=QGXBDMJGAMFCBF-UHFFFAOYAM [H]OC1([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])(C([H])([H])C([H])([H])C3([H])C4([H])C([H])([H])C([H])([H])C(=O)C4(C([H])([H])[H])C([H])([H])C([H])([H])C23[H])C1([H])[H]
#25 26 aniline-2-sulfonic CID: 6926 88-21-1 577935 ORTHANILIC ACID InChIKey=ZMCHBSMFKQYNKA-UHFFFAOYAS [H]OS(=O)(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])[H]
#26 29 5-aminoimidazole-4-carboxamide CID: 9679 360-97-4 543508 4-AMINOIMIDAZOLE-5-CARBOXAMIDE InChIKey=DVNYTAVYBRSTGK-UHFFFAOYAN [H]N([H])C(=O)C1=C(N=C([H])N1[H])N([H])[H]
#27 30 5-aminoimidazole-4-carboxamide 2 CID: 9679 360-97-4 605836 4-AMINOIMIDAZOLE-5-CARBOXAMIDE InChIKey=DVNYTAVYBRSTGK-UHFFFAOYAN [H]N([H])C(=O)C1=C(N=C([H])N1[H])N([H])[H]
#28 32 2-amino-3-methoxybenzoic acid CID: 643303 3177-80-8 621744 2-Amino-3-methoxybenzoic acid InChIKey=WMXOSWHAZSWPFW-UHFFFAOYAA [H]OC(=O)C1=C(O[H])C([H])=C([H])C(OC([H])([H])[H])=C1N([H])[H]
#29 33 2-amino-3-methoxybenzoic acid minor CID: 643303 3177-80-8 569108 2-Amino-3-methoxybenzoic acid InChIKey=WMXOSWHAZSWPFW-UHFFFAOYAA [H]OC(=O)C1=C(O[H])C([H])=C([H])C(OC([H])([H])[H])=C1N([H])[H]
#30 34 2-amino-3-phosphono-propionic acid CID: 177120 20263-06-3 583769 DL-2-AMINO-3-PHOSPHONOPROPIONIC ACID InChIKey=LBTABPSJONFLPO-UHFFFAOYAR [H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])P(=O)(O[H])O[H]
#31 35 2-amino-3-phosphono-propionic acid CID: 177120 20263-06-3 605430 DL-2-AMINO-3-PHOSPHONOPROPIONIC ACID InChIKey=LBTABPSJONFLPO-UHFFFAOYAR [H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])P(=O)(O[H])O[H]
#32 39 atrazin-2-hydroxy major CID: 16553 2163-68-0 631896 ATRAZINE-2-HYDROXY InChIKey=NFMIMWNQWAWNDW-UHFFFAOYAG [H]N(C1=NC(=O)N=C(N([H])C([H])(C([H])([H])[H])C([H])([H])[H])N1[H])C([H])([H])C([H])([H])[H]
#33 40 atrazin-2-hydroxy minor 1 CID: 16553 2163-68-0 621201 ATRAZINE-2-HYDROXY InChIKey=NFMIMWNQWAWNDW-UHFFFAOYAG [H]N(C1=NC(=O)N=C(N([H])C([H])(C([H])([H])[H])C([H])([H])[H])N1[H])C([H])([H])C([H])([H])[H]
#34 41 atrazin-2-hydroxy minor 2 CID: 16553 2163-68-0 632234 ATRAZINE-2-HYDROXY InChIKey=NFMIMWNQWAWNDW-UHFFFAOYAG [H]N(C1=NC(=O)N=C(N([H])C([H])(C([H])([H])[H])C([H])([H])[H])N1[H])C([H])([H])C([H])([H])[H]
#35 42 atrazin-2-hydroxy minor 3 CID: 16553 2163-68-0 637311 ATRAZINE-2-HYDROXY InChIKey=NFMIMWNQWAWNDW-UHFFFAOYAG [H]N(C1=NC(=O)N=C(N([H])C([H])(C([H])([H])[H])C([H])([H])[H])N1[H])C([H])([H])C([H])([H])[H]
#36 43 atrazin-2-hydroxy minor 4 CID: 16553 2163-68-0 662897 ATRAZINE-2-HYDROXY InChIKey=NFMIMWNQWAWNDW-UHFFFAOYAG [H]N(C1=NC(=O)N=C(N([H])C([H])(C([H])([H])[H])C([H])([H])[H])N1[H])C([H])([H])C([H])([H])[H]
#37 44 atrazin-2-hydroxy minor 5 CID: 16553 2163-68-0 670825 ATRAZINE-2-HYDROXY InChIKey=NFMIMWNQWAWNDW-UHFFFAOYAG [H]N(C1=NC(=O)N=C(N([H])C([H])(C([H])([H])[H])C([H])([H])[H])N1[H])C([H])([H])C([H])([H])[H]
#38 45 beta-alanine minor TMS2 CID: 239 107-95-9 300521 BETA-ALANINE InChIKey=UCMIRNVEIXFBKS-UHFFFAOYAL [H]OC(=O)C([H])([H])C([H])([H])N([H])[H]
#39 46 beta-alanine major TMS3 CID: 239 107-95-9 434448 BETA-ALANINE InChIKey=UCMIRNVEIXFBKS-UHFFFAOYAL [H]OC(=O)C([H])([H])C([H])([H])N([H])[H]
#40 47 4-acetamidobutyric acid minor 1 CID: 18189 3025-96-5 467172 4-ACETAMIDOBUTYRIC ACID InChIKey=UZTFMUBKZQVKLK-UHFFFAOYAY [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H]
#41 49 4-acetamidobutyric acid major CID: 18189 3025-96-5 476219 4-ACETAMIDOBUTYRIC ACID InChIKey=UZTFMUBKZQVKLK-UHFFFAOYAY [H]OC(=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H]
#42 50 adenosine-5-monophosphate CID: 6419976 18422-05-4 1038826 Adenosine 5?-monophosphate� Monohydrate InChIKey=ZOEFQKVADUBYKV-UHFFFAOYAH [H]O[H].[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])N2C([H])=NC3=C(N=C([H])N=C23)N([H])[H]
#43 51 N-acetylisatin major3 CID: 11321 574-17-4 652630 1-ACETYLISATIN InChIKey=LPGDEHBASRKTDG-UHFFFAOYAL [H]C1=C([H])C([H])=C2C(=O)C(=O)N(C(=O)C([H])([H])[H])C2=C1[H]
#44 52 N-acetylisatin major2 CID: 11321 574-17-4 627383 1-ACETYLISATIN InChIKey=LPGDEHBASRKTDG-UHFFFAOYAL [H]C1=C([H])C([H])=C2C(=O)C(=O)N(C(=O)C([H])([H])[H])C2=C1[H]
#45 53 N-acetylisatin major1 CID: 11321 574-17-4 618786 1-ACETYLISATIN InChIKey=LPGDEHBASRKTDG-UHFFFAOYAL [H]C1=C([H])C([H])=C2C(=O)C(=O)N(C(=O)C([H])([H])[H])C2=C1[H]
#46 54 N-acetylisatin minor1 CID: 11321 574-17-4 608227 1-ACETYLISATIN InChIKey=LPGDEHBASRKTDG-UHFFFAOYAL [H]C1=C([H])C([H])=C2C(=O)C(=O)N(C(=O)C([H])([H])[H])C2=C1[H]
#47 55 N-acetylisatin minor2 CID: 11321 574-17-4 626096 1-ACETYLISATIN InChIKey=LPGDEHBASRKTDG-UHFFFAOYAL [H]C1=C([H])C([H])=C2C(=O)C(=O)N(C(=O)C([H])([H])[H])C2=C1[H]
#48 56 N-acetylisatin minor3 CID: 11321 574-17-4 645049 1-ACETYLISATIN InChIKey=LPGDEHBASRKTDG-UHFFFAOYAL [H]C1=C([H])C([H])=C2C(=O)C(=O)N(C(=O)C([H])([H])[H])C2=C1[H]
#49 57 N-acetylisatin minor4 CID: 11321 574-17-4 674925 1-ACETYLISATIN InChIKey=LPGDEHBASRKTDG-UHFFFAOYAL [H]C1=C([H])C([H])=C2C(=O)C(=O)N(C(=O)C([H])([H])[H])C2=C1[H]
#50 58 2-aminoethanethiol CID: 6058 60-23-1 778041 2-AMINOETHANETHIOL InChIKey=UFULAYFCSOUIOV-UHFFFAOYAX [H]SC([H])([H])C([H])([H])N([H])[H]
#51 59 lanosterol CID: 246983 79-36-0 1127634 LANOSTEROL InChIKey=CAHGCLMLTWQZNJ-UHFFFAOYAM [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H]
#52 60 dihydrolanosterol CID: 440560 79-36-0 1115699 dihydrolanosterol InChIKey=MBZYKEVPFYHDOH-UHFFFAOYAZ [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H]
#53 63 (+/-) anabasine 1 CID: 2181 103078-04-1 421588 (+/-) Anabasine InChIKey=MTXSIJUGVMTTMU-UHFFFAOYAL [H]N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C2=C([H])N=C([H])C([H])=C2[H]
#54 64 (+/-) anabasine 2 CID: 2181 103078-04-1 563968 (+/-) Anabasine InChIKey=MTXSIJUGVMTTMU-UHFFFAOYAL [H]N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C2=C([H])N=C([H])C([H])=C2[H]
#55 65 (+/-) anabasine 3 CID: 2181 103078-04-1 557246 (+/-) Anabasine InChIKey=MTXSIJUGVMTTMU-UHFFFAOYAL [H]N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C2=C([H])N=C([H])C([H])=C2[H]
#56 66 acetanilide 2 CID: 904 103-84-4 417757 ACETANILIDE InChIKey=FZERHIULMFGESH-UHFFFAOYAA [H]N(C(=O)C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]
#57 67 acetanilide 1 CID: 904 103-84-4 357020 ACETANILIDE InChIKey=FZERHIULMFGESH-UHFFFAOYAA [H]N(C(=O)C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]
#58 68 acetanilide minor CID: 904 103-84-4 352000 ACETANILIDE InChIKey=FZERHIULMFGESH-UHFFFAOYAA [H]N(C(=O)C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]
#59 70 2-aminophenol CID: 5801 95-55-6 438733 2-AMINOPHENOL InChIKey=CDAWCLOXVUBKRW-UHFFFAOYAP [H]OC1=C([H])C([H])=C([H])C([H])=C1N([H])[H]
#60 71 2-aminophenol minor TMS3 CID: 5801 95-55-6 497358 2-AMINOPHENOL InChIKey=CDAWCLOXVUBKRW-UHFFFAOYAP [H]OC1=C([H])C([H])=C([H])C([H])=C1N([H])[H]
#61 72 4-aminophenol TMS2 CID: 403 123-30-8 490567 4-AMINOPHENOL InChIKey=PLIKAWJENQZMHA-UHFFFAOYAD [H]OC1=C([H])C([H])=C(N([H])[H])C([H])=C1[H]
#62 73 4-aminophenol TMS3 CID: 403 123-30-8 518407 4-AMINOPHENOL InChIKey=PLIKAWJENQZMHA-UHFFFAOYAD [H]OC1=C([H])C([H])=C(N([H])[H])C([H])=C1[H]
#63 74 acetol major CID: 8299 116-09-6 481164 HYDROXYACETONE InChIKey=XLSMFKSTNGKWQX-UHFFFAOYAV [H]OC([H])([H])C(=O)C([H])([H])[H]
#64 75 acetol minor1 CID: 8299 116-09-6 469394 HYDROXYACETONE InChIKey=XLSMFKSTNGKWQX-UHFFFAOYAV [H]OC([H])([H])C(=O)C([H])([H])[H]
#65 76 acetol minor2 CID: 8299 116-09-6 566934 HYDROXYACETONE InChIKey=XLSMFKSTNGKWQX-UHFFFAOYAV [H]OC([H])([H])C(=O)C([H])([H])[H]
#66 77 acetol minor3 CID: 8299 116-09-6 571483 HYDROXYACETONE InChIKey=XLSMFKSTNGKWQX-UHFFFAOYAV [H]OC([H])([H])C(=O)C([H])([H])[H]
#67 78 acetol minor4 CID: 8299 116-09-6 575285 HYDROXYACETONE InChIKey=XLSMFKSTNGKWQX-UHFFFAOYAV [H]OC([H])([H])C(=O)C([H])([H])[H]
#68 79 acenaphthenequinone 1 CID: 6724 82-86-0 751591 ACENAPHTHENEQUINONE InChIKey=AFPRJLBZLPBTPZ-UHFFFAOYAC [H]C1=C([H])C2=C3C(=C1[H])C(=O)C(=O)C3=C([H])C([H])=C2[H]
#69 80 acenaphthenequinone 2 CID: 6724 82-86-0 770781 ACENAPHTHENEQUINONE InChIKey=AFPRJLBZLPBTPZ-UHFFFAOYAC [H]C1=C([H])C2=C3C(=C1[H])C(=O)C(=O)C3=C([H])C([H])=C2[H]
#70 81 N-acetyl-D-tryptophan minor1 CID: 2002 2280-01-5 833088 N-acetyl-D-tryptophan InChIKey=DZTHIGRZJZPRDV-UHFFFAOYAN [H]OC(=O)C([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12
#71 82 N-acetyl-D-tryptophan major1 CID: 2002 2280-01-5 836302 N-acetyl-D-tryptophan InChIKey=DZTHIGRZJZPRDV-UHFFFAOYAN [H]OC(=O)C([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12
#72 83 N-acetyl-D-tryptophan minor2 CID: 2002 228-00-1 857769 N-acetyl-D-tryptophan InChIKey=DZTHIGRZJZPRDV-UHFFFAOYAN [H]OC(=O)C([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12
#73 84 N-acetyl-D-tryptophan major2 CID: 2002 2280-01-5 860572 N-acetyl-D-tryptophan InChIKey=DZTHIGRZJZPRDV-UHFFFAOYAN [H]OC(=O)C([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12
#74 85 adrenosterone major CID: 9791 382-45-6 992752 ADRENOSTERONE InChIKey=RZRPTBIGEANTGU-UHFFFAOYAF [H]C1=C2C([H])([H])C([H])([H])C3([H])C4([H])C([H])([H])C([H])([H])C(=O)C4(C([H])([H])[H])C([H])([H])C(=O)C3([H])C2(C([H])([H])[H])C([H])([H])C([H])([H])C1=O
#75 86 adrenosterone minor CID: 9791 382-45-6 998100 ADRENOSTERONE InChIKey=RZRPTBIGEANTGU-UHFFFAOYAF [H]C1=C2C([H])([H])C([H])([H])C3([H])C4([H])C([H])([H])C([H])([H])C(=O)C4(C([H])([H])[H])C([H])([H])C(=O)C3([H])C2(C([H])([H])[H])C([H])([H])C([H])([H])C1=O
#76 87 N-acetyl-D-mannosamine major1 CID: 3084028 7772-94-3 723226 N-Acetyl-D-Mannosamine momohydrate InChIKey=VVQPUTSNIMAJPT-UHFFFAOYAT [H]O[H].[H]OC([H])([H])C1([H])OC([H])(O[H])C([H])(N([H])C(=O)C([H])([H])[H])C([H])(O[H])C1([H])O[H]
#77 88 N-acetyl-D-mannosamine major2 CID: 3084028 7772-94-3 727711 N-Acetyl-D-Mannosamine momohydrate InChIKey=VVQPUTSNIMAJPT-UHFFFAOYAT [H]O[H].[H]OC([H])([H])C1([H])OC([H])(O[H])C([H])(N([H])C(=O)C([H])([H])[H])C([H])(O[H])C1([H])O[H]
#78 89 N-acetyl-D-mannosamine minor1 CID: 3084028 7772-94-3 730497 N-Acetyl-D-Mannosamine momohydrate InChIKey=VVQPUTSNIMAJPT-UHFFFAOYAT [H]O[H].[H]OC([H])([H])C1([H])OC([H])(O[H])C([H])(N([H])C(=O)C([H])([H])[H])C([H])(O[H])C1([H])O[H]
#79 90 N-acetyl-D-mannosamine minor2 CID: 3084028 7772-94-3 734847 N-Acetyl-D-Mannosamine momohydrate InChIKey=VVQPUTSNIMAJPT-UHFFFAOYAT [H]O[H].[H]OC([H])([H])C1([H])OC([H])(O[H])C([H])(N([H])C(=O)C([H])([H])[H])C([H])(O[H])C1([H])O[H]
#80 92 alizarin CID: 6293 72-48-0 910294 ALIZARIN InChIKey=RGCKGOZRHPZPFP-UHFFFAOYAG [H]OC1=C(O[H])C2=C(C([H])=C1[H])C(=O)C3=C([H])C([H])=C([H])C([H])=C3C2=O
#81 93 arbutin CID: 346 497-76-7 893257 ARBUTIN InChIKey=BJRNKVDFDLYUGJ-UHFFFAOYAP [H]OC1=C([H])C([H])=C(OC2([H])OC([H])(C([H])([H])O[H])C([H])(O[H])C([H])(O[H])C2([H])O[H])C([H])=C1[H]
#82 94 3-aminopropionitrile 1 CID: 1647 151-18-8 421500 3-AMINOPROPIONITRILE InChIKey=AGSPXMVUFBBBMO-UHFFFAOYAK [H]N([H])C([H])([H])C([H])([H])C#N
#83 95 3-aminopropionitrile 2 CID: 1647 151-18-8 477899 3-AMINOPROPIONITRILE InChIKey=AGSPXMVUFBBBMO-UHFFFAOYAK [H]N([H])C([H])([H])C([H])([H])C#N
#84 96 1,2,4-benzenetriol CID: 10787 533-73-3 521644 1,2,4-TRIHYDROXYBENZENE InChIKey=GGNQRNBDZQJCCN-UHFFFAOYAX [H]OC1=C([H])C(O[H])=C(O[H])C([H])=C1[H]
#85 97 benzoin major CID: 8400 119-53-9 620856 BENZOIN InChIKey=ISAOCJYIOMOJEB-UHFFFAOYAO [H]OC([H])(C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C2=C([H])C([H])=C([H])C([H])=C2[H]
#86 98 benzoin minor CID: 8400 119-53-9 644547 BENZOIN InChIKey=ISAOCJYIOMOJEB-UHFFFAOYAO [H]OC([H])(C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C2=C([H])C([H])=C([H])C([H])=C2[H]
#87 99 benzoylformic acid minor1 CID: 11915 611-73-4 356028 BENZOYLFORMIC ACID InChIKey=FAQJJMHZNSSFSM-UHFFFAOYAS [H]OC(=O)C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]
#88 100 benzoylformic acid minor2 CID: 11915 611-73-4 490721 BENZOYLFORMIC ACID InChIKey=FAQJJMHZNSSFSM-UHFFFAOYAS [H]OC(=O)C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]
#89 101 benzoylformic acid major CID: 11915 611-73-4 492894 BENZOYLFORMIC ACID InChIKey=FAQJJMHZNSSFSM-UHFFFAOYAS [H]OC(=O)C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]
#90 102 biuret CID: 7913 108-19-0 571708 BIURET InChIKey=OHJMTUPIZMNBFR-UHFFFAOYAK [H]N([H])C(=O)N([H])C(=O)N([H])[H]
#91 103 biuret minor2 CID: 7913 108-19-0 596381 BIURET InChIKey=OHJMTUPIZMNBFR-UHFFFAOYAK [H]N([H])C(=O)N([H])C(=O)N([H])[H]
#92 1