ACCESSION: MSBNK-Fiocruz-FIO00290
RECORD_TITLE: Pyrimethamine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 40 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$FOCUSED_ION: BASE_PEAK 233.058800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0059-0980000000-a232e355dd50976aea07
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  117.057500 1622.000000 17
  125.015500 1408.000000 15
  127.054300 1428.000000 15
  128.062200 11270.000000 121
  129.066000 1079.000000 12
  139.006000 1463.000000 16
  145.065200 1545.000000 17
  149.015400 1195.000000 13
  150.010600 1126.000000 12
  152.026200 4226.000000 45
  154.065200 5476.000000 59
  155.061100 9119.000000 98
  163.031000 14432.000000 154
  164.033900 1482.000000 16
  165.027800 4273.000000 46
  177.021500 65136.000000 697
  178.024700 4737.000000 51
  179.018400 17711.000000 190
  180.058000 1495.000000 16
  190.041700 3449.000000 37
  191.048100 1448.000000 15
  192.041600 1578.000000 17
  196.086800 3589.000000 38
  197.092200 1902.000000 20
  198.089900 17669.000000 189
  199.094300 2040.000000 22
  207.068300 4480.000000 48
  209.065300 1439.000000 15
  213.113400 3079.000000 33
  233.058800 93344.000000 999
  234.062300 9041.000000 97
  235.055900 24874.000000 266
  236.059500 2342.000000 25
  249.090200 22013.000000 236
  250.093000 2346.000000 25
  251.087300 6818.000000 73
//