Make a CSV file containing information about your queries.
Then upload the CSV file below and click on "Make Queries" to view the results online
and click "Download Results" to download the entire results in one
excel file.
An example of the CSV file can be found below
**Make sure the header column names are as follows**
Upload a CSV file
| ID | Name | Adduct | Structure | m/z | RT | CCS | SMI | Type | Z | Ref | CCS Type | CCS method | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| CCSBASE_5c554e35e44e92c823ae28c723318353 | Spironolactone | [M+Na]+ | 439.1913 | 0.9 | 205.7 | CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C | Lipids and lipid-like molecules | 1 | 1 | TW | polyala | ||
| CCSBASE_881d9a359e9f1fdb600fe3f5306de797 | Spironolactone | [M+Na]+ | 439.1913 | 0.9 | 191.85 | CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C | Lipids and lipid-like molecules | 1 | 1 | TW | polyala | ||
| CCSBASE_ab871c4ad4c540f355d3f91325b8fefd | Spironolactone | [M+Na]+ | 439.1913 | 0.9 | 223.77 | CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C | Lipids and lipid-like molecules | 1 | 1 | TW | polyala | ||
| CCSBASE_36f5858789c5bbc23c69e995ceeb3ad6 | SSR 240612 | [M+H]+ | 757.3629 | 0.81 | 268.95 | C[C@@H]1CCC[C@@H](N1CC2=CC=C(C=C2)C[C@H](C(=O)N(C)C(C)C)NC(=O)C[C@H](C3=CC4=C(C=C3)OCO4)NS(=O)(=O)C5=CC6=C(C=C5)C=C(C=C6)OC)C | Organoheterocyclic compounds | 1 | 1 | TW | polyala | ||
| CCSBASE_9e3fd46ce358fc09c6a2911236a46005 | SSR 240612 | [M+Na]+ | 779.3449 | 0.83 | 283.42 | C[C@@H]1CCC[C@@H](N1CC2=CC=C(C=C2)C[C@H](C(=O)N(C)C(C)C)NC(=O)C[C@H](C3=CC4=C(C=C3)OCO4)NS(=O)(=O)C5=CC6=C(C=C5)C=C(C=C6)OC)C | Organoheterocyclic compounds | 1 | 1 | TW | polyala | ||
| CCSBASE_aa5f5f76a1b9eb6b3ef53db77d98427a | SSR 240612 | [M-H]- | 755.3484 | 0.78 | 273.85 | CC1CCCC(N1CC2=CC=C(C=C2)CC(C(=O)N(C)C(C)C)NC(=O)CC(C3=CC4=C(C=C3)OCO4)NS(=O)(=O)C5=CC6=C(C=C5)C=C(C=C6)OC)C | Organoheterocyclic compounds | -1 | 1 | TW | polyala | ||
| CCSBASE_a37a0de26f514d6162d6fb614d173a4c | Sucralose | [M+Cl]- | 430.984 | 0.73 | 180.63 | C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O | Organic oxygen compounds | -1 | 1 | TW | polyala | ||
| CCSBASE_3a931b1ed9f96cada834f8cf03f32e86 | Sucralose | [M+Na]+ | 419.0038 | 0.77 | 176.89 | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O | Organic oxygen compounds | 1 | 1 | TW | polyala | ||
| CCSBASE_76ee44b2ac38b22d5fa843991f277620 | Sucralose | [M-H]- | 395.0073 | 0.73 | 175.92 | C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O | Organic oxygen compounds | -1 | 1 | TW | polyala | ||
| CCSBASE_1c7230b2022f57fe5e47941b37b75eee | Sulfamethazine | [M+H]+ | 279.091 | 0.76 | 161.83 | CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C | Benzenoids | 1 | 1 | TW | polyala |