MassBank Record: AU116709

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Methimazole; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU116709
RECORD_TITLE: Methimazole; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1167

CH$NAME: Methimazole CH$NAME: 3-methyl-1H-imidazole-2-thione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C4H6N2S CH$EXACT_MASS: 114.0251692 CH$SMILES: Cn1ccnc1S CH$IUPAC: InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7) CH$LINK: CAS 60-56-0 CH$LINK: CHEBI 50673 CH$LINK: PUBCHEM CID:1349907 CH$LINK: INCHIKEY PMRYVIKBURPHAH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1131173 CH$LINK: COMPTOX DTXSID4020820
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.817 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01 formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 115.0326 MS$FOCUSED_ION: PRECURSOR_M/Z 115.0324 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-014i-0900000000-374ccd1b69e853438841 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0325 C4H7N2S+ 1 115.0324 0.05 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 115.0325 1220 999 //