BEGIN IONS
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=Training_001.mgf
SEQ=*..*
IONMODE= Negative
ORGANISM=CASMI
NAME=Theophyllin M-H
PI=CASMI
DATACOLLECTOR=CASMI2016
SMILES=CN1C2=C(NC=N2)C(=O)N(C)C1=O
INCHI="InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)"
INCHIAUX=N/A
PUBMED=33919
SUBMITUSER=lfnothias
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00000579358
SCANS=1
164.033997	32294.5
179.057495	129907.101562
END IONS
BEGIN IONS
PEPMASS=273.034
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=Training_002.mgf
SEQ=*..*
IONMODE= Negative
ORGANISM=CASMI
NAME=Phenylbenzimidazole sulfonic acid M-H
PI=CASMI
DATACOLLECTOR=CASMI2016
SMILES=OS(=O)(=O)C1=CC=C2N=C(NC2=C1)C1=CC=CC=C1
INCHI="InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)"
INCHIAUX=N/A
PUBMED=33919
SUBMITUSER=lfnothias
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00000579359
SCANS=1
193.077103	4576417.0
208.064194	11821.0
209.072098	54197.398438
273.033997	6073174.5
END IONS
