MassBank Record: AU116601



 Methimazole; LC-ESI-QTOF; MS2; CE: Ramp 14.9-22.4 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU116601
RECORD_TITLE: Methimazole; LC-ESI-QTOF; MS2; CE: Ramp 14.9-22.4 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: , Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1166

CH$NAME: Methimazole CH$NAME: 3-methyl-1H-imidazole-2-thione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C4H6N2S CH$EXACT_MASS: 114.0252 CH$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$LINK: KEGG C07190 CH$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 Ramp 14.9-22.4 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 2.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 79.0219 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: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-066r-8900000000-9230df83b87c13377bfb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.049 C3H6N+ 1 56.0495 -7.77 57.0568 C3H7N+ 1 57.0573 -9.65 58.9946 C2H3S+ 1 58.995 -7.25 69.0441 C3H5N2+ 1 69.0447 -9.05 71.0598 C3H7N2+ 1 71.0604 -8.37 74.0049 C2H4NS+ 1 74.0059 -12.79 81.0435 C4H5N2+ 1 81.0447 -14.49 82.0522 C4H6N2+ 1 82.0525 -3.9 83.0602 C4H7N2+ 1 83.0604 -2.58 88.0214 C3H6NS+ 1 88.0215 -2.01 100.0091 C3H4N2S+ 1 100.009 1.59 114.0239 C4H6N2S+ 1 114.0246 -6.5 115.0327 C4H7N2S+ 1 115.0324 1.78 117.0285 C4H7NOS+ 1 117.0243 35.58 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 56.049 5576 192 57.0568 14448 499 58.9946 888 30 69.0441 500 17 71.0598 632 21 74.0049 2296 79 81.0435 336 11 82.0522 440 15 83.0602 960 33 88.0214 2612 90 100.0091 552 19 114.0239 396 13 115.0327 28892 999 117.0285 1716 59 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)