ACCESSION: 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: 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 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.
  41.8 29703.0 109.0
  56.1 272278.0 999.0
  57.4 272278.0 999.0
  58.8 44554.5 163.0
  73.7 34653.5 127.0
  81.2 118812.0 436.0
  81.9 44554.5 163.0
  83.5 49505.0 182.0
  87.9 69307.0 254.0
  99.8 29703.0 109.0
  114.9 44554.5 163.0
//

Formula		m/z