ACCESSION: MSBNK-Keio_Univ-KO003540
RECORD_TITLE: Methimazole; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0a4i-9000000000-11684a341cebaa28c427
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  41.800 29703.0 109
  56.100 272277.5 999
  57.400 272277.5 999
  58.800 44554.5 163
  73.700 34653.5 127
  81.200 118812.0 436
  81.900 44554.5 163
  83.500 49505.0 182
  87.900 69307.0 254
  99.800 29703.0 109
  114.900 44554.5 163
//