| BEGIN IONS |
| CHARGE=1- |
| PRECURSOR_MZ=194.04588176800002 |
| COMPOUND_NAME=challenge_255 |
| CHALLENGE=CASMI2016_Challenge-006 |
| FORMULA=C9H9NO4 |
| SMILES=CC(=O)NC1=CC=C(O)C(=C1)C(O)=O |
| INCHIKEY=GEFDRROBUCULOD-UHFFFAOYSA-N |
| ADDUCT=[M-H]- |
| IONMODE=negative |
| PARENT_MASS=195.053157768 |
| 132.0454 0.006008828855732822 |
| 134.0245 0.0022295306804225633 |
| 149.0483 0.00297960480724686 |
| 150.056 1.0 |
| 194.0459 0.36915136378467533 |
| END IONS |
|
|
| BEGIN IONS |
| CHARGE=1+ |
| PRECURSOR_MZ=223.970551912 |
| COMPOUND_NAME=challenge_368 |
| CHALLENGE=CASMI2016_Challenge-119 |
| FORMULA=C9H6BrNO |
| SMILES=BrC1=CC2=C(NC(=O)C=C2)C=C1 |
| INCHIKEY=YLAFBGATSQRSTB-UHFFFAOYSA-N |
| ADDUCT=[M+H]+ |
| IONMODE=positive |
| PARENT_MASS=222.963275912 |
| 127.0418 0.01388754827761238 |
| 145.0524 0.0058134492435322465 |
| 205.9602 0.1043324271433068 |
| 223.9708 1.0 |
| END IONS |
|
|
