File size: 777 Bytes
fb5f46a |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 |
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
|