ACCESSION: MSBNK-Fiocruz-FIO00289
RECORD_TITLE: Pyrimethamine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB119_Pyrimethamine_pos_30eV_CB000043.txt

CH$NAME: Pyrimethamine
CH$COMPOUND_CLASS: Non-Natural Product; Drug
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: KEGG D00488
CH$LINK: NIKKAJI J4.589F
CH$LINK: PUBCHEM 7847554
CH$LINK: INCHIKEY WKSAUQYGYAYLPV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9021217

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 249.090000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0190000000-d931593de00f33f04587
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  152.026300 2903.000000 14
  155.073000 2293.000000 11
  163.031000 6702.000000 33
  165.027700 2113.000000 10
  177.021400 47104.000000 232
  178.024500 3463.000000 17
  179.018400 12117.000000 60
  190.041700 2147.000000 11
  207.068000 7201.000000 35
  213.113200 2714.000000 13
  232.063300 2632.000000 13
  233.058600 56174.000000 277
  234.063700 9356.000000 46
  235.055900 14229.000000 70
  236.061500 2439.000000 12
  249.090000 202798.000000 999
  250.092900 19379.000000 95
  251.087100 56546.000000 279
  252.089900 5201.000000 26
//