ACCESSION: MSBNK-Waters-WA001411
RECORD_TITLE: Methimazole; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

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$LINK: CAS 60-56-0
CH$LINK: INCHIKEY PMRYVIKBURPHAH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4020820

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 3.300 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V, 90 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-03di-2900000000-b26c1239fb69fdf416a4
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  79 8 8
  81 219 219
  82 51 51
  83 121 121
  84 8 8
  86 16 16
  88 86 86
  89 8 8
  100 90 90
  101 8 8
  103 51 51
  105 16 16
  113 999 999
  114 180 180
  115 309 309
  116 20 20
  126 8 8
  127 8 8
  128 8 8
  129 8 8
//