MassBank Record: MSBNK-Waters-WA002936
ACCESSION: MSBNK-Waters-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: 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 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
//