MassBank Record: FIO00291



 Pyrimethamine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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_METHOD 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$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$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 //