ACCESSION: MSBNK-Waters-WA002451
RECORD_TITLE: Pyrimethamine; 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$NAME: Pyrimethamine
CH$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$LINK: CAS 58-14-0
CH$LINK: INCHIKEY WKSAUQYGYAYLPV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9021217

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 12.850 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$SPLASH: splash10-002b-0390000000-ae10ee748140509d8846
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  113 12 12
  125 12 12
  127 12 12
  128 31 31
  152 43 43
  154 24 24
  155 31 31
  163 59 59
  165 24 24
  177 396 396
  178 39 39
  179 129 129
  180 20 20
  190 16 16
  196 16 16
  197 24 24
  198 16 16
  207 59 59
  209 20 20
  213 24 24
  233 353 353
  234 86 86
  235 118 118
  236 24 24
  249 999 999
  250 137 137
  251 333 333
  252 47 47
//