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