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MassBank Record: WA001412

Methimazole; LC-ESI-Q; MS; POS; 45 V, 60 V

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

ACCESSION: WA001412
RECORD_TITLE: Methimazole; LC-ESI-Q; MS; POS; 45 V, 60 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 45 V, 60 V

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

PK$SPLASH: splash10-014i-1900000000-c27363ba674d83204f4a
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  76 8 8
  81 8 8
  83 86 86
  88 133 133
  90 8 8
  99 16 16
  100 20 20
  113 67 67
  114 43 43
  115 999 999
  116 47 47
  117 43 43
//

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