MassBank Record: MSBNK-Waters-WA002934
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
//
system version 2.2.8-SNAPSHOT