ACCESSION: MSBNK-Waters-WA002934
RECORD_TITLE: Simazine; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-0ul0-0910000000-49a52b7181d9efffcd07
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  100 16 16
  104 533 533
  105 16 16
  106 176 176
  107 20 20
  113 55 55
  114 98 98
  117 27 27
  124 999 999
  125 71 71
  128 12 12
  129 16 16
  132 690 690
  133 31 31
  134 212 212
  135 16 16
  138 24 24
  146 16 16
  166 102 102
  174 121 121
  175 12 12
  176 27 27
  183 157 157
  184 31 31
  202 498 498
  203 39 39
  204 161 161
  205 16 16
//