ACCESSION: MSBNK-Eawag-EQ01074805
RECORD_TITLE: Pyrimethamine; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10748
CH$NAME: Pyrimethamine
CH$NAME: 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H13ClN4
CH$EXACT_MASS: 248.0828741
CH$SMILES: CCC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C=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$LINK: CHEBI 8673
CH$LINK: KEGG C07391
CH$LINK: PUBCHEM CID:4993
CH$LINK: INCHIKEY WKSAUQYGYAYLPV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4819
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.158 min
MS$FOCUSED_ION: BASE_PEAK 249.0903
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0902
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1238556926.84
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0059-0950000000-578adc0b10941c5eb346
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.26
  115.0543 C9H7+ 1 115.0542 0.25
  117.0573 C8H7N+ 1 117.0573 -0.03
  125.0154 C7H6Cl+ 1 125.0153 0.89
  127.0543 C10H7+ 1 127.0542 0.57
  128.0621 C10H8+ 1 128.0621 0.35
  139.0061 C6H4ClN2+ 1 139.0058 2.36
  142.0526 C9H6N2+ 1 142.0525 0.5
  145.0649 C7H12ClN+ 1 145.0653 -2.47
  149.0157 C9H6Cl+ 1 149.0153 2.77
  150.0106 C8H5ClN+ 1 150.0105 0.66
  152.0262 C8H7ClN+ 1 152.0262 0.39
  154.0652 C11H8N+ 1 154.0651 0.28
  155.0603 C10H7N2+ 1 155.0604 -0.37
  155.073 C11H9N+ 1 155.073 0.3
  163.0309 C10H8Cl+ 1 163.0309 -0.3
  177.0214 C9H6ClN2+ 1 177.0214 -0.21
  190.0418 C11H9ClN+ 1 190.0418 0.16
  196.0872 C12H10N3+ 1 196.0869 1.36
  198.09 C11H10N4+ 1 198.09 0.18
  207.0683 C11H12ClN2+ 1 207.0684 -0.29
  213.1135 C12H13N4+ 1 213.1135 0.13
  233.0588 C11H10ClN4+ 1 233.0589 -0.05
  249.0901 C12H14ClN4+ 1 249.0902 -0.38
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  56.0495 3955570.8 32
  115.0543 1453047.6 11
  117.0573 4543353 36
  125.0154 4607677 37
  127.0543 1374126.4 11
  128.0621 17334690 140
  139.0061 3749058.2 30
  142.0526 1752052.1 14
  145.0649 5477536.5 44
  149.0157 2086357.1 16
  150.0106 2550026.2 20
  152.0262 8429585 68
  154.0652 5588789 45
  155.0603 4941883.5 40
  155.073 7601645 61
  163.0309 18836304 153
  177.0214 122906328 999
  190.0418 4867114 39
  196.0872 4912926.5 39
  198.09 22838044 185
  207.0683 4804906.5 39
  213.1135 3417251.8 27
  233.0588 120386664 978
  249.0901 23772432 193
//
