ACCESSION: MSBNK-Athens_Univ-AU116707
RECORD_TITLE: Methimazole; LC-ESI-QTOF; MS2; HILIC; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$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 1.816 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$FOCUSED_ION: BASE_PEAK 115.0328
MS$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$SPLASH: splash10-014i-0900000000-fb071a5f16c608333fba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.0242 C4H6N2S+ 1 114.0246 -3.27
  115.0328 C4H7N2S+ 1 115.0324 2.92
  116.0354 C3[13]CH7N2S+ 1 116.0363 -8.32
  117.0289 C4H7N2[34]S+ 1 117.0288 0.59
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  114.0242 1244 12
  115.0328 96900 999
  116.0354 5784 59
  117.0289 4748 48
//