MassBank Record: MSBNK-Waters-WA002451
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
//