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$EXACT_MASS: 114.0251700000000028012436814606189727783203125
CH$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.
  50.300 440594.5 17
  51.100 306931.0 12
  55.000 143564.5 5
  65.100 39604.0 2
  74.200 54455.5 2
  77.900 24752.5 1
  79.300 193069.5 7
  80.900 29703.0 1
  83.200 3633667.0 138
  97.100 118812.0 5
  98.000 148515.0 6
  101.000 54455.5 2
  115.300 26267353.0 999
  118.900 14851.5 1
  132.300 9901.0 1
//