ACCESSION: MSBNK-Waters-WA002937
RECORD_TITLE: Simazine; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Simazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₂ClN₅
CH$EXACT_MASS: 201.07812
CH$SMILES: CCNc(n1)nc(Cl)nc(NCC)1
CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
CH$LINK: CAS 122-34-9
CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021268

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 15.520 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 30 V

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

PK$SPLASH: splash10-0udi-0390000000-627f96fe75b0e7ae8d2b
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  114 20 20
  117 12 12
  124 231 231
  125 16 16
  129 16 16
  132 118 118
  134 27 27
  166 26 26
  174 27 27
  175 12 12
  183 43 43
  184 47 47
  202 999 999
  203 82 82
  204 349 349
  205 27 27
  225 74 74
  226 12 12
//