MassBank Record: WA002936



 Simazine; LC-ESI-Q; MS; POS; 75 V, 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA002936
RECORD_TITLE: Simazine; 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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 122-34-9
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 15.520 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0udi-0900000000-f7645cd323f75ae2a8f7 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 100 16 16 104 999 999 105 23 23 106 368 368 109 51 51 110 24 24 113 118 118 114 35 35 119 16 16 124 98 98 126 12 12 127 24 24 128 63 63 132 63 63 134 31 31 138 20 20 140 12 12 146 27 27 148 12 12 155 20 20 165 12 12 203 16 16 //