ACCESSION: MSBNK-Athens_Univ-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 water:methanol 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
//