| 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 | |