ACCESSION: MSBNK-Fiocruz-FIO00291
RECORD_TITLE: Pyrimethamine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 50 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$FOCUSED_ION: BASE_PEAK 198.090000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-005a-0920000000-7d48f7cfecbd7823803a
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  110.999900 951.000000 16
  115.054500 2660.000000 46
  117.057700 3829.000000 66
  125.015500 2435.000000 42
  127.054500 4316.000000 75
  128.062400 28619.000000 494
  129.066000 2704.000000 47
  130.065600 2058.000000 36
  138.010800 627.000000 11
  139.006100 6605.000000 114
  140.049800 3261.000000 56
  141.003000 1964.000000 34
  142.052800 2027.000000 35
  144.080900 835.000000 14
  145.065200 2927.000000 51
  149.015500 2112.000000 36
  150.010800 2262.000000 39
  151.014500 1001.000000 17
  152.026300 1802.000000 31
  153.057500 2311.000000 40
  154.065400 13189.000000 228
  155.061100 18303.000000 316
  156.067900 6693.000000 116
  157.074100 1031.000000 18
  161.002900 3557.000000 61
  162.009700 997.000000 17
  163.031100 7483.000000 129
  164.027100 1663.000000 29
  165.027400 2432.000000 42
  169.076100 1371.000000 24
  171.091500 731.000000 13
  174.010500 1988.000000 34
  176.008900 609.000000 11
  177.021500 31079.000000 537
  178.024700 2660.000000 46
  179.018600 8761.000000 151
  180.057100 1549.000000 27
  181.063400 2914.000000 50
  182.070100 884.000000 15
  188.026100 658.000000 11
  189.021500 3473.000000 60
  190.041700 4295.000000 74
  191.038400 1568.000000 27
  192.040200 1711.000000 30
  196.086900 2961.000000 51
  197.082600 3074.000000 53
  198.090000 57865.000000 999
  199.093200 5995.000000 103
  207.068300 700.000000 12
  213.113300 1298.000000 22
  216.032200 4335.000000 75
  217.036600 705.000000 12
  218.029300 1286.000000 22
  233.058800 42415.000000 732
  234.061700 4387.000000 76
  235.055900 12490.000000 216
  236.058800 1233.000000 21
  249.090100 1172.000000 20
//