Table 1 Chemical metadata for a subset of chemicals defined by DTXCID.
From: Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns
DTXCID | DTXSID | PREFERRED_NAME | CASRN | MS_READY_MOLECULAR_FORMULA | MS_READY_MONOISOTOPIC_MASS | MS_READY_SMILES | DATA_SOURCES | NUMBER_OF_PUBMED_ARTICLES | PUBCHEM_DATA_SOURCES | CPDAT_COUNT | SUSDAT | STOFFIDENT | TOXCAST |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
DTXCID8068549 | DTXSID00146058 | Tetrazepam | 10379-14-3 | C16H17ClN2O | 288.10294 | CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CCCCC1 | 26 | 85 | 30 | 5 | Y | Y | - |
DTXCID0077853 | DTXSID00155362 | N(4)-Acetylsulfadiazine | 127-74-2 | C12 H12N4O3S | 292.06301 | CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1 | 19 | 7 | 51 | — | Y | Y | — |
DTXCID20208682 | DTXSID00173127 | N-L-Alanyl-L-alanine | 1948-31-8 | C6H12N2O3 | 160.08479 | CC(N)C(=O)NC(C)C(O)=O | 13 | 172 | 53 | — | Y | — | — |
DTXCID10104684 | DTXSID00182193 | (8,8′-Bi-2H-1-benzopyran)-2,2′-dione, 4,4′,7,7′-tetramethoxy-5,5′-dimethyl-, (+)- (9CI) | 27909-08-6 | C24H22O8 | 438.13147 | COC1=CC(=O)OC2=C1C(C)=CC(OC)=C2C1=C(OC)C=C(C)C2=C1OC(=O)C=C2OC | 7 | — | 15 | — | Y | — | — |
DTXCID40105487 | DTXSID00182996 | Methyl naphthoate | 28804-90-2 | C12H10O2 | 186.06808 | COC(=O)C1=CC=CC2=CC=CC=C12 | 12 | — | 49 | — | Y | — | — |
DTXCID60122353 | DTXSID00199862 | Dioxypyramidon | 519-65-3 | C13H17N3O3 | 263.12699 | CN(C)C(=O)C(=O)N(N(C)C(C)=O)C1=CC=CC=C1 | 12 | — | 18 | — | Y | Y | — |
DTXCID6022 | DTXSID0020022 | Acifluorfen | 50594-66-6 | C14H7ClF3NO5 | 360.99648 | OC(=O)C1=C(C=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=C1)[N+]([O-])=O | 65 | 50 | 74 | 36 | Y | Y | Y |
DTXCID5074 | DTXSID0020074 | Gabapentin | 60142-96-3 | C9H17NO2 | 171.12593 | NCC1(CC(O)=O)CCCCC1 | 53 | 3053 | 177 | 29 | Y | Y | - |
DTXCID9076 | DTXSID0020076 | Amitrole | 61-82-5 | C2H4N4 | 84.043596 | NC1=NNC=N1 | 88 | 7089 | 200 | 28 | Y | — | Y |
DTXCID00209011 | DTXSID0020107 | Aspartame | 22839-47-0 | C14H18N2O5 | 294.12157 | COC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC(O)=O | 59 | 862 | 111 | 84 | Y | Y | Y |
DTXCID40232 | DTXSID0020232 | Caffeine | 58-08-2 | C8H10N4O2 | 194.08038 | CN1C=NC2=C1C(=O)N(C)C(=O)N2C | 116 | 21207 | 287 | 2384 | Y | Y | Y |
DTXCID80311 | DTXSID0020311 | Monuron | 150-68-5 | C9H11ClN2O | 198.05599 | CN(C)C(=O)NC1=CC=C(Cl)C=C1 | 72 | 24 | 77 | 47 | Y | Y | Y |
DTXCID20440 | DTXSID0020440 | Dichlorprop | 120-36-5 | C9H8Cl2O3 | 233.98505 | CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O | 77 | 89 | 105 | 73 | Y | Y | Y |
DTXCID80442 | DTXSID0020442 | 2,4-Dichlorophenoxyacetic acid | 94-75-7 | C8H6Cl2O3 | 219.9694 | OC(=O)COC1=C(Cl)C=C(Cl)C=C1 | 115 | 2614 | 175 | 173 | Y | Y | Y |
DTXCID00446 | DTXSID0020446 | Diuron | 330-54-1 | C9H10Cl2N2O | 232.01702 | CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 | 110 | 1257 | 132 | 252 | Y | Y | Y |
