MassBank Record: MSBNK-Waters-WA002935
ACCESSION: MSBNK-Waters-WA002935
RECORD_TITLE: Simazine; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Simazine
CH$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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0udi-0900000000-45cb128b9bbb2dfbd847
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
104 999 999
105 23 23
106 341 341
110 24 24
113 121 121
114 47 47
124 341 341
125 24 24
127 12 12
128 20 20
132 298 298
134 90 90
138 24 24
146 20 20
148 12 12
155 24 24
166 35 35
174 35 35
176 16 16
183 51 51
202 43 43
204 16 16
//