MassBank Record: KO003537

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Methimazole; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003537
RECORD_TITLE: Methimazole; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M126

CH$NAME: 2-Mercapto-1-methylimidazole
CH$NAME: Methimazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H6N2S
CH$EXACT_MASS: 114.02517
CH$SMILES: Cn(c1)c(S)nc1
CH$IUPAC: InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
CH$LINK: COMPTOX DTXSID4020820
CH$LINK: INCHIKEY PMRYVIKBURPHAH-UHFFFAOYSA-N
CH$LINK: KEGG C07190

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-1900000000-c979e7cdbceb656b6a1e
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.3 440594.0 17.0
  51.1 306931.0 12.0
  55.0 143564.0 5.0
  65.1 39604.0 2.0
  74.2 54455.5 2.0
  77.9 24752.5 1.0
  79.3 193070.0 7.0
  80.9 29703.0 1.0
  83.2 3633670.0 138.0
  97.1 118812.0 5.0
  98.0 148515.0 6.0
  101.0 54455.5 2.0
  115.3 2.62674E7 999.0
  118.9 14851.5 1.0
  132.3 9901.0 1.0
//