MassBank Record: WA002449



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

ACCESSION: WA002449
RECORD_TITLE: Pyrimethamine; LC-ESI-Q; MS; POS; 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$NAME: Pyrimethamine CH$COMPOUND_CLASS: N/A CH$FORMULA: C12H13ClN4 CH$EXACT_MASS: 248.08287 CH$SMILES: CCc(n2)c(c(N)nc(N)2)c(c1)ccc(Cl)c1 CH$IUPAC: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) CH$LINK: CAS 58-14-0
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 12.850 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 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-004i-0910000000-9dcaa3c09dca283b3903 PK$NUM_PEAK: 74 PK$PEAK: m/z int. rel.int. 102 35 35 103 20 20 111 51 51 113 31 31 115 227 227 116 55 55 117 219 219 118 20 20 123 35 35 125 133 133 126 35 35 127 325 325 128 999 999 129 157 157 130 141 141 131 35 35 137 20 20 138 20 20 139 82 82 140 145 145 141 43 43 142 43 43 143 31 31 144 39 39 145 98 98 149 51 51 150 63 63 151 39 39 152 71 71 153 59 59 154 282 282 155 474 474 156 243 243 157 59 59 158 12 12 161 24 24 162 35 35 163 121 121 164 55 55 165 59 59 166 16 16 169 24 24 170 24 24 171 16 16 174 43 43 175 12 12 176 12 12 177 255 255 178 31 31 179 129 129 180 47 47 181 74 74 182 27 27 188 12 12 189 59 59 190 63 63 191 51 51 192 43 43 193 16 16 196 35 35 197 55 55 198 733 733 199 102 102 207 16 16 213 16 16 216 47 47 217 12 12 218 16 16 233 388 388 234 51 51 235 125 125 236 20 20 249 27 27 251 12 12 //