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MassBank Record: KO003538

Methimazole; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO003538
RECORD_TITLE: Methimazole; LC-ESI-QQ; MS2; CE:20 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: KEGG C07190
CH$LINK: INCHIKEY PMRYVIKBURPHAH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4020820

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 20 V

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

PK$SPLASH: splash10-014i-1900000000-1447e5774eda5dc3fe26
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  55.400 39604.0 4
  57.200 445545.0 48
  70.700 113861.5 12
  74.100 376238.0 40
  82.400 54455.5 6
  82.900 257426.0 28
  88.200 490099.5 52
  100.100 24752.5 3
  113.000 34653.5 4
  115.100 9336643.0 999
//

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