About GCMS-ID
Overview: GCMS-ID (Gas Chromatography Mass Spectrometry compound IDentifier) is a webserver (https://www.gcms-id.ca) designed to help researchers identify compounds, annotate GC-MS spectra and label GC chromatograms from GC-MS experiments. GCMS-ID would be particularly useful for those working in the fields of metabolomics, exposomics, drug testing, natural product characterization and environmental chemistry. GC-MS instruments produce both electron impact mass spectra (EI-MS) and retention index (RI) data for as few as one, to as many as hundreds of different compounds. Matching measured EI-MS, RI or EI-MS RI data to known (or predicted) reference RI, EI-MS or RI EI-MS data enables compound identification in GC-MS studies. However, the number of available experimental RI and EI-MS reference spectra, especially for metabolomics or exposomics-relevant compounds, is disappointingly small. GCMS-ID builds upon our two previously published webservers: CFM-EI, an EI-MS spectral prediction webserver, and RIpred, a webserver for accurate Kovats RI prediction. GCMS-ID allows users to submit either a compound structure (as a SMILES string or as a drawn structure) or experimental GC-MS data (RI, EI-MS and/or RI EI-MS). GCMS-ID can identify compounds from experimental RI, EI-MS or RI EI-MS data through matching to its own large library of >1 million predicted RI/EI-MS values generated for metabolomics/exposomics-relevant compounds. GCMS-ID can also predict the RI or EI-MS spectrum from a submitted SMILES string or a drawn structure, to confirm a presumptive structure or generate a user-specific EI-MS/RI library. GCMS-ID encompasses several programming languages - Ruby on rails, Python and Java Script and its compatibility has been tested on several browsers including FireFox, Chrome and Safari.
Compound Identification Databases: The GCMS-ID databases include predicted EI-MS spectra and predicted RI data from compounds in the NIST20 database (representing synthetic or industrial compounds) which contains a total of 112,066 compounds, The Human Metabolome Database or HMDB (representing mammalian metabolites) which contains a total of 78,204 compounds, a plant-specific natural product compound database from the NP-MRD (representing plant natural products) which contains a total of 63,754 compounds, NP-Atlas (representing microbially derived natural products) which contains 1,984 compounds and the Norman Suspect List Exchange or NSLE (representing common exposome compounds)which contains 12,922 compounds. This collection of databases encompasses predicted EI-MS data and Kovats RI values (as well as compound names and chemical structures) for over 200,000 parent compounds and more than 30,000 of their derivatives. Individual database files can be downloaded from the Downloads tab
Performance Statistics: The tables below show a clear summary of EI-MS prediction, RI prediction and Compound Identification for a test set of 100 randomly chosen compounds from the NIST 2020 library. Summary statistics on the performance of GCMS-ID with regard to its EI-MS prediction accuracy (cosine similarity scores), its RI prediction accuracy (correlation index and mean absolute percentage error or MAPE) and its compound identification accuracy for (henceforth referred to as NIST20).
| Top 1 | Top 2 | Top 10 | |
|---|---|---|---|
| Cosine Score | 68 | 81 | 98 |
| RI Score | 4 | 5 | 8 |
| Combined Score | 80 | 87 | 100 |
Browser Compatibility:
| Operating System | Safari | Google Chrome | Firefox | Microsoft Edge |
|---|---|---|---|---|
| macOS Monterey | ✔ | ✔ | ✔ | NA |
| Windows 10 | NA | ✔ | ✔ | ✔ |
| Linux | NA | ✔ | ✔ | NA |
Supplementary Data - Testing Results:
| Name | InChIKey | RI | Predicted RI | SMILES | Cosine score | RI score | Combined score |
|---|---|---|---|---|---|---|---|
| 3-Cyano-7-(diethylamino)coumarin_SemiStdNP | LOUYEVRVQGFIFB-UHFFFAOYSA-N | 2734.56 | 2683 | CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C#N | 0.751297 | 0.8743 | 0.800498 |
| Isophthalic acid, butyl 2,6-dimethylnon-1-en-3-yn-5-yl ester_SemiStdNP | GRBFCFIPCYCOPK-UHFFFAOYSA-N | 2584 | 2495.24 | CCCCOC(=O)C1=CC(=CC=C1)C(=O)OC(C#CC(=C)C)C(C)CCC | 0.8355 | 0.771 | 0.829 |
| Isonipecotic acid, N-acryloyl-, nonyl ester_SemiStdNP | YAMVWKFEAYGPQH-UHFFFAOYSA-N | 2443.98 | 2504 | CCCCCCCCCOC(=O)C1CCN(CC1)C(=O)C=C | 0.884 | 0.8402 | 0.8665 |
| Glutaric acid, monoamide, N-methyl-N-benzyl-, pentyl ester_SemiStdNP | CMNGJFSSNHCFSJ-UHFFFAOYSA-N | 2425.71 | 2447 | CCCCCOC(=O)CCCC(=O)N(C)CC1=CC=CC=C1 | 0.8522 | 0.942 | 0.8881 |
| Malonic acid, 2-heptyl undecyl ester_SemiStdNP | UWQPMJPBLWNOII-UHFFFAOYSA-N | 2380.71 | 2318 | CCCCCCCCCCCOC(=O)CC(=O)OC(C)CCCCC | 0.8361 | 0.9464 | 0.8802 |
| 2-Bromo-N-(2,4-dimethylphenyl)benzenesulfonamide, TMS_SemiStdNP | HFYWTGYQXFLJQG-UHFFFAOYSA-N | 2340.28 | 2429 | CC1=CC(=C(C=C1)NS(=O)(=O)C2=CC=CC=C2Br)C | 0.675796 | 0.79106 | 0.721901 |
| 4,7-Dimethoxy-5,6-dinitro-2H-1,3-benzodioxole_SemiStdNP | AVODNUYNXLWFAD-UHFFFAOYSA-N | 2290 | 2309.61 | COC1=C2C(=C(C(=C1[N ](=O)[O-])[N ](=O)[O-])OC)OCO2 | 0.7269 | 0.9434 | 0.8135 |
| Thenalidine_StdNP | KLOHYVOVXOUKQI-UHFFFAOYSA-N | 2256 | 2279.03 | CN1CCC(N(Cc2cccs2)c2ccccc2)CC1 | 0.8861 | 0.9326 | 0.9047 |
| 2-Propenoic acid, 3-phenyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, endo-_SemiStdNP | ACTRLDZRLKIJEH-MDZDMXLPSA-N | 2223 | 2222.64 | CC1(C2CCC1(C(C2)OC(=O)C=CC3=CC=CC=C3)C)C | 0.6706 | 0.9989 | 0.8019 |
| Diethylmalonic acid, 2,2,3,3,4,4,4-heptafluorobutyl tridecyl ester_SemiStdNP | NWACKQSTOMJYIF-UHFFFAOYSA-N | 2197 | 2245.55 | CCCCCCCCCOC(=O)C(CC)(CC)C(=O)OC1=CC=CC=C1F | 0.9044 | 0.8559 | 0.885 |
| L-Proline, N-octanoyl-, isobutyl ester_SemiStdNP | JAMGRTMFVISWKE-UHFFFAOYSA-N | 2196 | 2121.04 | CCCCOC(=O)C1=CC(=CC=C1)C(=O)OC(CC(C)C)C#CC(=C)C | 0.884 | 0.7724 | 0.8728 |
| Fumaric acid, 1-phenylprop-1-yl 2,2-dichloroethyl ester_SemiStdNP | LJAZILGVFMIGHS-CMDGGOBGSA-N | 2188 | 2278.94 | C1=CC(=CC=C1CO)S(=O)(=O)N | 0.8651 | 0.734 | 0.852 |
| 4-Piperidinol, 1-(3-bromo-1-methyl-1H-1,2,4-triazol-5-yl)-_SemiStdNP | UZSUGYUGCAGFOA-UHFFFAOYSA-N | 2174 | 2102.25 | CN1C(=NC(=N1)Br)N2CCC(CC2)O | 0.7529 | 0.78 | 0.7556 |
| 3-Methyl-5-[2-(oxiran-2-ylmethoxy)phenoxymethyl]-1,2,4-oxadiazole_SemiStdNP | DZNUUBUYUAXRIG-UHFFFAOYSA-N | 2098 | 2097.63 | CC1=NOC(=N1)COC2=CC=CC=C2OCC3CO3 | 0.7448 | 0.9988 | 0.8464 |
| 1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl 3-chlorobenzoate_SemiStdNP | ZKKWYJBTVAEXOY-UHFFFAOYSA-N | 2084 | 2072.55 | CC1(OCC(O1)C(C(=O)OC)OC(=O)C2=CC(=CC=C2)Cl)C | 0.8533 | 0.9634 | 0.8973 |
| Tricyclo[7.3.0.0(3,8)]dodec-1(9)-en-12-one, 2,2-dicyano, cis-_SemiStdNP | YTDGQCZUJWOVNZ-UHFFFAOYSA-N | 2049 | 2025.85 | C1CCC2C(C1)C3=C(C2(C#N)C#N)C(=O)CC3 | 0.8803 | 0.9247 | 0.898 |
| Glutaric acid, 2,4,6-trichlorophenyl 2,2,3,3,3-pentafluoropropyl ester_SemiStdNP | QANVWSTXKUHZCG-UHFFFAOYSA-N | 2043.39 | 1986 | C1=C(C=C(C(=C1Cl)OC(=O)CCCC(=O)OCC(C(F)(F)F)(F)F)Cl)Cl | 0.8145 | 0.8128 | 0.8138 |
| 4-(Hydroxymethyl)benzene-1-sulfonamide_SemiStdNP | UULCVOIRJRJPQS-UHFFFAOYSA-N | 2039 | 2039.07 | C1=CC(=CC=C1CO)S(=O)(=O)N | 0.7682 | 0.9998 | 0.8608 |
| .beta.-Chlordene_SemiStdNP | OSFPUJNCRLXHDW-UHFFFAOYSA-N | 1965 | 1925.29 | C1C2C3C(C1C(=C(C3(C(=C2Cl)Cl)Cl)Cl)Cl)Cl | 0.8101 | 0.8653 | 0.8322 |
| 3-Chloromethyl-2,7-dichloroquinoline_SemiStdNP | HKNGUBRIEPCZJW-UHFFFAOYSA-N | 1965 | 1976.06 | C1=CC(=CC2=NC(=C(C=C21)CCl)Cl)Cl | 0.7671 | 0.9627 | 0.8454 |
| 2-Bromo-3,4,5,6-tetramethoxybenzaldehyde_SemiStdNP | LNEFXGAEJFBMGX-UHFFFAOYSA-N | 1941 | 1958.77 | COC1=C(C(=C(C(=C1OC)OC)OC)Br)C=O | 0.7255 | 0.9395 | 0.8111 |
| 1,2-Ethanediphosphonic acid, tetra-kis(rimethylsilyl) ester_SemiStdNP | YOWIFSBYLUTCHQ-UHFFFAOYSA-N | 1923 | 1929.16 | CC1=CC2=CC=CC=C2OC1=O | 0.8488 | 0.9787 | 0.9007 |
| Naphthalene, 1,3,5,7-tetrachloro-_SemiStdNP | OTTCXKPQKOLSJN-UHFFFAOYSA-N | 1911 | 1935.74 | C[Si](C)(C)OP(=O)(CCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 0.8767 | 0.9148 | 0.8919 |
| Phosphoric acid, dimethyl 3-methyl-4-(methylthio)phenyl ester_StdNP | ZNRZGJAHNMGWQN-UHFFFAOYSA-N | 1878 | 1848.93 | CC1=C(C=CC(=C1)OP(=O)(OC)OC)SC | 0.6065 | 0.8968 | 0.7226 |
| L-Tyrosine ethyl ester_SemiStdNP | SBBWEQLNKVHYCX-JTQLQIEISA-N | 1870.16 | 1884 | CCOC(=O)C(CC1=CC=C(C=C1)O)N | 0.8461 | 0.951 | 0.8881 |
| 2(3H)-Furanone, 3-(3-chloro-1H-1,2,4-triazol-1-yl)dihydro-_SemiStdNP | SDSYIPLWKSPFJT-UHFFFAOYSA-N | 1853 | 1889.97 | C1COC(=O)C1N2C=NC(=N2)Cl | 0.8714 | 0.8696 | 0.8707 |
| Phoratoxon sulfone_StdNP | IIMUEPCADBPEMF-UHFFFAOYSA-N | 1843 | 1854.95 | CCOP(=O)(OCC)SCS(=O)(=O)CC | 0.6403 | 0.9571 | 0.767 |
| 5-Methyl-3,4-dihydro-1(2H)-isoquinolinone_SemiStdNP | RLLZPXDJYADIEU-UHFFFAOYSA-N | 1820 | 1843.51 | CCC(C1=CC=CC=C1)OC(=O)C=CC(=O)OCC(Cl)Cl | 0.8409 | 0.915 | 0.8705 |
| 2-Bromo-5H,7H,8H-[1,2,4]triazolo[3,2-b][1,5,3]dioxazepine_SemiStdNP | LFFIKQVUNBYGBA-UHFFFAOYSA-N | 1729 | 1713.55 | C1COC2=NC(=NN2CO1)Br | 0.7006 | 0.9404 | 0.7965 |
| 1-Bromo-2,3,4,5-tetramethoxybenzene_SemiStdNP | UGKDOUAZBAXQJA-UHFFFAOYSA-N | 1680 | 1670.91 | COC1=CC(=C(C(=C1OC)OC)OC)Br | 0.6626 | 0.9639 | 0.7831 |
| Hexanamide, 3,5,5-trimethyl-N-pentyl-_SemiStdNP | PBMYCJQNFDFWGR-UHFFFAOYSA-N | 1665 | 1664.86 | CCCCCNC(=O)CC(C)CC(C)(C)C | 0.9037 | 0.9994 | 0.942 |
| 5-Chloro-1-methyl-3,4-dinitropyrazole_SemiStdNP | AEYVXJXWAXTABP-UHFFFAOYSA-N | 1661 | 1647.76 | CN1C(=C(C(=N1)[N ](=O)[O-])[N ](=O)[O-])Cl | 0.6232 | 0.9469 | 0.7527 |
| Methyl 2-(dibromo-1,2,4-triazol-1-yl)acetate_SemiStdNP | YHDKZDTYFKEFBU-UHFFFAOYSA-N | 1641 | 1696.29 | COC(=O)CN1C(=NC(=N1)Br)Br | 0.7683 | 0.7827 | 0.7698 |
| 3-Bromo-5-cyclopropyl-1H-1,2,4-triazole_SemiStdNP | CWTBMXDHWRHCQT-UHFFFAOYSA-N | 1624 | 1634.37 | C1CC1C2=NC(=NN2)Br | 0.758 | 0.9577 | 0.8379 |
| 2,3,4-Trimethoxy-1-pyridin-1-one_SemiStdNP | JWHJDMQTCSUHSE-UHFFFAOYSA-N | 1579 | 1602.08 | COC1=C(C(=[N ](C=C1)[O-])OC)OC | 0.6253 | 0.904 | 0.7368 |
| .beta.-Alanine, N-(methylsulfonyl)-, methyl ester_SemiStdNP | NJLGHDDZXPYSTB-UHFFFAOYSA-N | 1578 | 1551.63 | COC(=O)CCNS(=O)(=O)C | 0.502338 | 0.888593 | 0.65684 |
| Acetic acid, [(ethoxythioxomethyl)thio]-, ethyl ester_SemiStdNP | RKRYBQILCOFTOM-UHFFFAOYSA-N | 1546 | 1535.02 | CCOC(=O)CSC(=S)OCC | 0.8357 | 0.9527 | 0.8825 |
| 4-(Hydroxymethyl)pyrrolidin-2-one_SemiStdNP | KTOFYLXSANIPND-UHFFFAOYSA-N | 1541 | 1471.5 | C1C(CNC1=O)CO | 0.7997 | 0.6993 | 0.7897 |
| 2-Bromo-3-methoxy-4-nitropyridine_SemiStdNP | ZZSVZYXUTFRSST-UHFFFAOYSA-N | 1509 | 1492.39 | COC1=C(C=CN=C1Br)[N ](=O)[O-] | 0.7684 | 0.9266 | 0.8317 |
| 1H-Pyrazole-4-carboxaldehyde, 1,3-dimethyl-, oxime (isomer 2)_SemiStdNP | CPZUWXGVBWUBHZ-XVNBXDOJSA-N | 1461 | 1433.99 | CC1=NN(C=C1C=NO)C | 0.6522 | 0.8768 | 0.742 |
| 1H-Pyrazole-4-carboxaldehyde, 1,3-dimethyl-, oxime (isomer 1)_SemiStdNP | CPZUWXGVBWUBHZ-XVNBXDOJSA-N | 1441 | 1433.99 | CC1=NN(C=C1C=NO)C | 0.6442 | 0.9676 | 0.7735 |
| 3-Isoxazolecarboxylic acid, 4-(chloromethyl)-5-methyl-, methyl ester_SemiStdNP | QEMGAHVFVGNBDY-UHFFFAOYSA-N | 1440 | 1371.92 | CC1=C(C(=NO1)C(=O)OC)CCl | 0.723 | 0.6848 | 0.7192 |
| Bis(2-chloroethyl) sulfone_SemiStdNP | LUYAMNYBNTVQJG-UHFFFAOYSA-N | 1431 | 1435.9 | C(CCl)S(=O)(=O)CCCl | 0.7611 | 0.9773 | 0.8476 |
| Disulfide, bis(2-chloroethyl)_SemiStdNP | XDFZUXHZXUFQOS-UHFFFAOYSA-N | 1391 | 1413.23 | C(CCl)SSCCCl | 0.5839 | 0.8951 | 0.7084 |
| 3-Bromo-5-methoxy-2H-1,2,4-triazole_SemiStdNP | GZNWPBNTUMRPCL-UHFFFAOYSA-N | 1386 | 1401.04 | COC1=NNC(=N1)Br | 0.6613 | 0.9284 | 0.7682 |
| Methyl 5-chloro-2-methyl-1,2,4-triazole-3-carboxylate_SemiStdNP | DEAUVVXOXLNQDK-UHFFFAOYSA-N | 1378 | 1315.36 | CN1C(=NC(=N1)Cl)C(=O)OC | 0.520163 | 0.696952 | 0.590879 |
| Methyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate_SemiStdNP | JNKCVGKAKCWGIU-UHFFFAOYSA-N | 1343 | 1313.31 | CC1=C(C(=NO1)C(=O)OC)Br | 0.7121 | 0.8526 | 0.7683 |
| 3-Methoxy-4-(1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazole_SemiStdNP | UTRRQFQWSANTTJ-UHFFFAOYSA-N | 1314 | 1274.31 | COC1=NON=C1C2=NOC=N2 | 0.7203 | 0.7986 | 0.7281 |
| 5-Methyl-1,3-oxazolidin-2-one_SemiStdNP | HBRXQSHUXIJOKV-UHFFFAOYSA-N | 1282 | 1257.75 | CC1CNC(=O)O1 | 0.839 | 0.8739 | 0.8529 |
| 4-Ethoxy-3-methyl-1,2,5-oxadiazole 2-oxide_SemiStdNP | GSMRQMJBPVFBSZ-UHFFFAOYSA-N | 1236 | 1227.11 | CCOC1=NO[N ](=C1C)[O-] | 0.8183 | 0.952 | 0.8718 |
| Propanoic acid, 3-(ethylthio)-_SemiStdNP | MSFAOLUZTRRBJG-UHFFFAOYSA-N | 1225 | 1210.77 | CCSCCC(=O)O | 0.8114 | 0.9226 | 0.8558 |
| Ethyl 1-(hydroxymethyl)cyclobutane-1-carboxylate_SemiStdNP | PWMQFMMZBJUHID-UHFFFAOYSA-N | 1212 | 1210.39 | CCOC(=O)C1(CCC1)CO | 0.72118 | 0.991144 | 0.748176 |
| Heptanoic acid, 2-chloro-, methyl ester_SemiStdNP | GXMKUHWONONFSV-UHFFFAOYSA-N | 1206 | 1178.39 | CCCCCC(C(=O)OC)Cl | 0.8039 | 0.8474 | 0.8213 |
| 1,2-Oxathiolane, 2,2-dioxide_SemiStdNP | FSSPGSAQUIYDCN-UHFFFAOYSA-N | 1191 | 1190.71 | C1COS(=O)(=O)C1 | 0.579276 | 0.998377 | 0.621186 |
| 1-Carboxycyclopropane-2-acetic acid (Z), dimethyl ester_StdNP | UXTUIDNFTDLRIX-UHFFFAOYSA-N | 1175 | 1164.99 | COC(=O)CC1CC1C(=O)OC | 0.7949 | 0.9432 | 0.8542 |
| Ethanesulfonamide_SemiStdNP | ZCRZCMUDOWDGOB-UHFFFAOYSA-N | 1100 | 1119.32 | CCS(=O)(=O)N | 0.5986 | 0.8849 | 0.7131 |
| Ethane, 1,1,2-tribromo-_StdNP | QUMDOMSJJIFTCA-UHFFFAOYSA-N | 1014 | 1006.47 | C(C(Br)Br)Br | 0.8608 | 0.9505 | 0.8967 |
| Methyl 3-chloro-2-hydroxypropanoate_SemiStdNP | PKYMVZYRXABHDE-UHFFFAOYSA-N | 999 | 1027.7 | COC(=O)C(CCl)O | 0.7285 | 0.8138 | 0.7626 |
| Butanoic acid, 2-bromo-4,4,4-trifluoro-3-oxo-, ethyl ester_SemiStdNP | ZJTZICBXLSNOHU-UHFFFAOYSA-N | 960 | 948.98 | CCOC(=O)C(C(=O)C(F)(F)F)Br | 0.716969 | 0.923472 | 0.737619 |
| Ethanedioic acid, diethyl ester_SemiStdNP | WYACBZDAHNBPPB-UHFFFAOYSA-N | 940 | 947.58 | CCOC(=O)C(=O)OCC | 0.748111 | 0.946671 | 0.767967 |
| Octane, 2,6-dimethyl-_SemiStdNP | ZALHPSXXQIPKTQ-UHFFFAOYSA-N | 933 | 934.59 | CCC(C)CCCC(C)C | 0.921455 | 0.988658 | 0.948336 |
| 1,3-Butadiene-1-carboxylic acid_StdNP | SDVVLIIVFBKBMG-ONEGZZNKSA-N | 922 | 907.75 | C=CC=CC(=O)O | 0.8073 | 0.897 | 0.8432 |
| Propanoic acid, 2-bromo-, ethyl ester_StdNP | ARFLASKVLJTEJD-UHFFFAOYSA-N | 907 | 872.66 | CCOC(=O)C(C)Br | 0.9007 | 0.8951 | 0.8984 |
| Pentane, 2-methoxy-2,4,4-trimethyl-_SemiStdNP | IKZVAPMTXDXWMX-UHFFFAOYSA-N | 882.88 | 897 | CC(C)(C)CC(C)(C)OC | 0.900524 | 0.895058 | 0.898337 |
| Acetic acid, dichloro-, ethyl ester_StdNP | IWYBVQLPTCMVFO-UHFFFAOYSA-N | 874 | 889.99 | CCOC(=O)C(Cl)Cl | 0.572821 | 0.880223 | 0.695782 |
| 4-Methoxy-1,2,5-oxadiazole-3-carbonitrile_SemiStdNP | NKLVXCBIZOYHQR-UHFFFAOYSA-N | 869 | 831.49 | COC1=NON=C1C#N | 0.6744 | 0.7122 | 0.6781 |
| 1-Butanamine, N-(1-methylethyl)-_SemiStdNP | OKRJGUKZYSEUOY-UHFFFAOYSA-N | 798 | 790.35 | CCCCNC(C)C | 0.748575 | 0.93609 | 0.823581 |
| 1,3-Propanediol_SemiStdNP | YPFDHNVEDLHUCE-UHFFFAOYSA-N | 781 | 790.63 | C(CO)CO | 0.7937 | 0.9188 | 0.8437 |
| 1,4-Dioxane_SemiStdNP | RYHBNJHYFVUHQT-UHFFFAOYSA-N | 673 | 668.35 | C1COCCO1 | 0.701608 | 0.953938 | 0.80254 |
| Carbonochloridic acid, ethyl ester_StdNP | RIFGWPKJUGCATF-UHFFFAOYSA-N | 640 | 618.78 | CCOC(=O)Cl | 0.7425 | 0.779 | 0.7462 |
| Ethane, nitro-_SemiStdNP | MCSAJNNLRCFZED-UHFFFAOYSA-N | 590 | 563.86 | CC[N ](=O)[O-] | 0.7022 | 0.7046 | 0.7025 |
| Propanenitrile_SemiStdNP | FVSKHRXBFJPNKK-UHFFFAOYSA-N | 530 | 515.93 | CCC#N | 0.653367 | 0.823019 | 0.721228 |
| 3,3,3-Trifluoro-1,2-epoxypropane_StdNP | AQZRARFZZMGLHL-UHFFFAOYSA-N | 508 | 481.77 | C1C(O1)C(F)(F)F | 0.7648 | 0.6558 | 0.7539 |
| Ethoxyacetylene_StdNP | WMYNMYVRWWCRPS-UHFFFAOYSA-N | 498 | 499.63 | CCOC#C | 0.730572 | 0.978251 | 0.75534 |
| Cyclobutane_SemiStdNP | PMPVIKIVABFJJI-UHFFFAOYSA-N | 465 | 461.1 | C1CCC1 | 0.763937 | 0.944086 | 0.835997 |
| Pentafluoropropanoic acid methyl ester_StdNP | JMKJCPUVEMZGEC-UHFFFAOYSA-N | 437 | 495.22 | COC(=O)C(C(F)(F)F)(F)F | 0.641233 | 1 | 0.67711 |
| Propane, 1,1,1-trifluoro-_StdNP | KDWQLICBSFIDRM-UHFFFAOYSA-N | 361 | 362.36 | CCC(F)(F)F | 0.7578 | 0.975 | 0.8446 |
| Diethylmalonic acid, 2-methylpentyl pentyl ester_SemiStdNP | TWSRCPYMIQHCFN-UHFFFAOYSA-N | 1773 | 1915.3 | CCCCCOC(=O)C(CC)(CC)C(=O)OCC(C)CCC | 0.893367 | 0.50469 | 0.854499 |
| Methyl 5-bromo-1-methyl-1,2,4-triazole-3-carboxylate_SemiStdNP | QAELOVNAGOMSBP-UHFFFAOYSA-N | 1583 | 1415.76 | CN1C(=NC(=N1)C(=O)OC)Br | 0.829566 | 0.295683 | 0.776178 |
| 3-Isoxazolecarboxylic acid, 4-methyl-, ethyl ester_SemiStdNP | GLIAHNBDYLZILU-UHFFFAOYSA-N | 1204 | 1137.9 | CCOC(=O)C1=NOC=C1C | 0.817334 | 0.633998 | 0.799 |
| Dimethylmalonic acid, 3-methylbutyl pentadecyl ester_SemiStdNP | FKYCJZCXYWCWKN-UHFFFAOYSA-N | 2582 | 2615.13 | CCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCCC(C)C | 0.915294 | 0.915543 | 0.915394 |
| Isophthalic acid, butyl 2,7-dimethyloct-7-en-5-yn-4-yl ester_SemiStdNP | DWLVRNXQUTZUIC-UHFFFAOYSA-N | 2510 | 2422.45 | CC1=C2CCNC(=O)C2=CC=C1 | 0.867474 | 0.767464 | 0.82747 |
| Glutaric acid, 5-methoxy-3-methylpentyl octyl ester_SemiStdNP | NVYZQLNFLCQRSX-UHFFFAOYSA-N | 2484 | 2438.64 | CCCCCCCCOC(=O)CCCC(=O)OCCC(C)CCOC | 0.822987 | 0.878261 | 0.845097 |
| Diethylmalonic acid, 2-fluorophenyl nonyl ester_SemiStdNP | NHYNGMMIUWUANQ-UHFFFAOYSA-N | 2388 | 2365.59 | CCCCCCCC(=O)N1CCCC1C(=O)OCC(C)C | 0.824085 | 0.937437 | 0.869426 |
| Sarcosine, N-(4-methylbenzoyl)-, propyl ester_SemiStdNP | GMFAKFRABWWYLH-UHFFFAOYSA-N | 2019 | 1950.47 | CCCOC(=O)CN(C)C(=O)C1=CC=C(C=C1)C | 0.883801 | 0.773716 | 0.839767 |
| Ethyl 4-cyano-2-(2-cyanoethyl)butanoate_SemiStdNP | IRGJWVDXONAJSB-UHFFFAOYSA-N | 1719 | 1590.16 | CCOC(=O)C(CCC#N)CCC#N | 0.713165 | 0.50033 | 0.628031 |
| 1H-1,2,4-Triazol-5-amine, 3-bromo-N,N-dimethyl-_SemiStdNP | OWKPLCCVKXABQF-UHFFFAOYSA-N | 1691 | 1565.7 | CN(C)C1=NNC(=N1)Br | 0.510733 | 0.506012 | 0.510261 |
| Methyl 4-cyano-2-(2-cyanoethyl)butanoate_SemiStdNP | QFPBIDOYGJBNPJ-UHFFFAOYSA-N | 1664 | 1559.61 | COC(=O)C(CCC#N)CCC#N | 0.607666 | 0.581771 | 0.597308 |
| 2H-1-Benzopyran-2-one, 3-methyl-_StdNP | VIIIJFZJKFXOGG-UHFFFAOYSA-N | 1490 | 1515.16 | CC1=CC(=C(C(=C1)Br)N)C | 0.773098 | 0.889297 | 0.819577 |
| 1H-Pyrazole, 1-ethyl-3-nitro-_SemiStdNP | RWOWBWIASXSRFO-UHFFFAOYSA-N | 1445 | 1310.58 | CCN1C=CC(=N1)[N ](=O)[O-] | 0.797487 | 0.379839 | 0.755722 |
| 3,4-Dimethoxy-2-nitropyridine_SemiStdNP | LEFTYCGWSIZRMK-UHFFFAOYSA-N | 1406 | 1581.55 | COC1=C(C(=NC=C1)[N ](=O)[O-])OC | 0.779192 | 0.260009 | 0.727274 |
| 4-Ethoxy-1,2,5-oxadiazole-3-carbaldehyde 2-oxide_SemiStdNP | VLDFYKZEOHQDPP-UHFFFAOYSA-N | 1289 | 1231.51 | CCOC1=NO[N ](=C1C=O)[O-] | 0.760292 | 0.702664 | 0.737241 |
| 4-Vinylcyclohexene diepoxide (isomer 2)_SemiStdNP | OECTYKWYRCHAKR-UHFFFAOYSA-N | 1285 | 1176.11 | C1CC2C(O2)CC1C3CO3 | 0.801894 | 0.435071 | 0.655165 |
| 1H-Pyrazole-4-carbonitrile, 1,3-dimethyl-_SemiStdNP | XOFOOXWGRXHZKD-UHFFFAOYSA-N | 1256 | 1282.25 | CC1=NN(C=C1C#N)C | 0.65397 | 0.863521 | 0.73779 |
| 1-Ethyl 1-methyl cyclobutane-1,1-dicarboxylate_SemiStdNP | BYVIYERPZBMCFI-UHFFFAOYSA-N | 1232 | 1284.77 | CCOC(=O)C1(CCC1)C(=O)OC | 0.628471 | 0.726177 | 0.667553 |
| 3-Isoxazolecarboxylic acid, 5-methyl-, ethyl ester_SemiStdNP | OCCIGHIQVMLYBZ-UHFFFAOYSA-N | 1225 | 1169.83 | CCOC(=O)C1=NOC(=C1)C | 0.707606 | 0.699755 | 0.704466 |
| Furazan-3-amine, 4-methoxy-_SemiStdNP | BZXHBVIPEFVWOR-UHFFFAOYSA-N | 1154 | 1121.72 | COC1=NON=C1N | 0.681166 | 0.813518 | 0.734107 |
| Aziridine, 2-ethyl-_StdNP | CSWPOLMVXVBCSV-UHFFFAOYSA-N | 664 | 642.73 | CCC1CN1 | 0.850596 | 0.786446 | 0.824936 |
| Propylene oxide_SemiStdNP | GOOHAUXETOMSMM-UHFFFAOYSA-N | 435 | 461.86 | CC1CO1 | 0.723998 | 0.612292 | 0.679316 |
| 3-Isoxazolecarboxylic acid, 4-methyl-, ethyl ester_SemiStdNP | GLIAHNBDYLZILU-UHFFFAOYSA-N | 1204 | 1137.9 | CCOC(=O)C1=NOC=C1C | 0.817009 | 0.634 | 0.799 |
Citing GCMS-ID
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Please cite:
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Wakoli J, Anjum A, Sajed T, Wang F, Oler E, Gautam V, Wishart D. GCMS-ID: A Webserver for Identifying Compounds from Exposomics or Metabolomics Gas Chromatography Mass Spectrometry Experiments.